Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572030/Gau-15402.inp" -scrdir="/scratch/webmo-13362/572030/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15403. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C10H10O3N(+1) ortho-arenium 2 ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 H 5 B16 6 A15 7 D14 0 N 4 B17 5 A16 6 D15 0 O 18 B18 4 A17 5 D16 0 O 18 B19 4 A18 5 D17 0 H 4 B20 5 A19 6 D18 0 O 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.514 B2 1.36306 B3 1.5277 B4 1.5893 B5 1.53437 B6 1.33927 B7 1.35088 B8 1.51748 B9 1.52619 B10 1.11686 B11 1.11674 B12 1.1162 B13 1.11577 B14 1.10341 B15 1.10293 B16 1.09165 B17 1.52 B18 1.48 B19 1.258 B20 1.09 B21 1.21083 B22 1.11596 B23 1.11551 A1 123.04187 A2 116.28661 A3 110.36362 A4 115.44636 A5 118.55001 A6 123.60192 A7 121.3587 A8 110.75504 A9 109.77703 A10 110.76876 A11 108.13753 A12 110.06015 A13 118.61148 A14 119.51673 A15 121.44001 A16 105.91481 A17 120. A18 120. A19 109.5636 A20 116.65069 A21 109.73512 A22 107.96772 D1 179.75522 D2 167.87781 D3 23.59425 D4 -23.38451 D5 -13.90964 D6 -178.03073 D7 25.99125 D8 67.91918 D9 -173.40533 D10 176.76495 D11 -66.2793 D12 -178.42521 D13 166.27907 D14 142.61079 D15 141.31152 D16 -68.46294 D17 111.53706 D18 -101.2532 D19 -0.52347 D20 147.46147 D21 -95.37103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 estimate D2E/DX2 ! ! R2 R(1,10) 1.5262 estimate D2E/DX2 ! ! R3 R(1,23) 1.116 estimate D2E/DX2 ! ! R4 R(1,24) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3631 estimate D2E/DX2 ! ! R6 R(2,22) 1.2108 estimate D2E/DX2 ! ! R7 R(3,4) 1.5277 estimate D2E/DX2 ! ! R8 R(3,8) 1.3509 estimate D2E/DX2 ! ! R9 R(4,5) 1.5893 estimate D2E/DX2 ! ! R10 R(4,18) 1.52 estimate D2E/DX2 ! ! R11 R(4,21) 1.09 estimate D2E/DX2 ! ! R12 R(5,6) 1.5344 estimate D2E/DX2 ! ! R13 R(5,17) 1.0917 estimate D2E/DX2 ! ! R14 R(6,7) 1.3393 estimate D2E/DX2 ! ! R15 R(6,16) 1.1029 estimate D2E/DX2 ! ! R16 R(7,8) 1.3483 estimate D2E/DX2 ! ! R17 R(7,15) 1.1034 estimate D2E/DX2 ! ! R18 R(8,9) 1.5175 estimate D2E/DX2 ! ! R19 R(9,10) 1.5282 estimate D2E/DX2 ! ! R20 R(9,13) 1.1162 estimate D2E/DX2 ! ! R21 R(9,14) 1.1158 estimate D2E/DX2 ! ! R22 R(10,11) 1.1169 estimate D2E/DX2 ! ! R23 R(10,12) 1.1167 estimate D2E/DX2 ! ! R24 R(18,19) 1.48 estimate D2E/DX2 ! ! R25 R(18,20) 1.258 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.755 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.7351 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.9677 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.8671 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.7089 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.7371 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.0419 estimate D2E/DX2 ! ! A8 A(1,2,22) 120.3069 estimate D2E/DX2 ! ! A9 A(3,2,22) 116.6507 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.2866 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0874 estimate D2E/DX2 ! ! A12 A(4,3,8) 123.6019 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.3636 estimate D2E/DX2 ! ! A14 A(3,4,18) 108.8995 estimate D2E/DX2 ! ! A15 A(3,4,21) 112.8449 estimate D2E/DX2 ! ! A16 A(5,4,18) 105.9148 estimate D2E/DX2 ! ! A17 A(5,4,21) 109.5636 estimate D2E/DX2 ! ! A18 A(18,4,21) 109.0072 estimate D2E/DX2 ! ! A19 A(4,5,6) 115.4464 estimate D2E/DX2 ! ! A20 A(4,5,17) 121.5607 estimate D2E/DX2 ! ! A21 A(6,5,17) 121.44 estimate D2E/DX2 ! ! A22 A(5,6,7) 118.55 estimate D2E/DX2 ! ! A23 A(5,6,16) 119.5167 estimate D2E/DX2 ! ! A24 A(7,6,16) 121.2039 estimate D2E/DX2 ! ! A25 A(6,7,8) 125.1897 estimate D2E/DX2 ! ! A26 A(6,7,15) 116.1986 estimate D2E/DX2 ! ! A27 A(8,7,15) 118.6115 estimate D2E/DX2 ! ! A28 A(3,8,7) 122.1539 estimate D2E/DX2 ! ! A29 A(3,8,9) 121.3587 estimate D2E/DX2 ! ! A30 A(7,8,9) 116.4827 estimate D2E/DX2 ! ! A31 A(8,9,10) 111.6541 estimate D2E/DX2 ! ! A32 A(8,9,13) 111.4807 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.091 estimate D2E/DX2 ! ! A34 A(10,9,13) 108.1375 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.0602 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.3295 estimate D2E/DX2 ! ! A37 A(1,10,9) 107.9622 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.777 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.7688 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.7635 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.979 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.5911 estimate D2E/DX2 ! ! A43 A(4,18,19) 120.0 estimate D2E/DX2 ! ! A44 A(4,18,20) 120.0 estimate D2E/DX2 ! ! A45 A(19,18,20) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 25.9913 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -153.7202 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 147.4615 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -32.25 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -95.371 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 84.9175 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -51.7053 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 67.9192 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -173.4053 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -173.0977 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -53.4733 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 65.2022 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 68.0267 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -172.3488 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -53.6734 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.7552 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 1.4758 estimate D2E/DX2 ! ! D18 D(22,2,3,4) -0.5235 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -178.8029 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 167.8778 estimate D2E/DX2 ! ! D21 D(2,3,4,18) 52.0141 estimate D2E/DX2 ! ! D22 D(2,3,4,21) -69.1695 estimate D2E/DX2 ! ! D23 D(8,3,4,5) -13.9096 estimate D2E/DX2 ! ! D24 D(8,3,4,18) -129.7734 estimate D2E/DX2 ! ! D25 D(8,3,4,21) 109.043 estimate D2E/DX2 ! ! D26 D(2,3,8,7) 179.2991 estimate D2E/DX2 ! ! D27 D(2,3,8,9) 0.1171 estimate D2E/DX2 ! ! D28 D(4,3,8,7) 1.1513 estimate D2E/DX2 ! ! D29 D(4,3,8,9) -178.0307 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 23.5942 estimate D2E/DX2 ! ! D31 D(3,4,5,17) -142.3826 estimate D2E/DX2 ! ! D32 D(18,4,5,6) 141.3115 estimate D2E/DX2 ! ! D33 D(18,4,5,17) -24.6653 estimate D2E/DX2 ! ! D34 D(21,4,5,6) -101.2532 estimate D2E/DX2 ! ! D35 D(21,4,5,17) 92.7699 estimate D2E/DX2 ! ! D36 D(3,4,18,19) 50.2282 estimate D2E/DX2 ! ! D37 D(3,4,18,20) -129.7718 estimate D2E/DX2 ! ! D38 D(5,4,18,19) -68.4629 estimate D2E/DX2 ! ! D39 D(5,4,18,20) 111.5371 estimate D2E/DX2 ! ! D40 D(21,4,18,19) 173.7297 estimate D2E/DX2 ! ! D41 D(21,4,18,20) -6.2703 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -23.3845 estimate D2E/DX2 ! ! D43 D(4,5,6,16) 166.2791 estimate D2E/DX2 ! ! D44 D(17,5,6,7) 142.6108 estimate D2E/DX2 ! ! D45 D(17,5,6,16) -27.7256 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 10.5544 estimate D2E/DX2 ! ! D47 D(5,6,7,15) -169.6084 estimate D2E/DX2 ! ! D48 D(16,6,7,8) -179.279 estimate D2E/DX2 ! ! D49 D(16,6,7,15) 0.5582 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 1.4084 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -179.3719 estimate D2E/DX2 ! ! D52 D(15,7,8,3) -178.4252 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 0.7944 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -29.182 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -150.2579 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 92.0123 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 151.5917 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 30.5158 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -87.214 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 53.7644 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -65.8687 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 175.3343 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 176.7649 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 57.1319 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -61.6652 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -66.2793 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 174.0877 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 55.2906 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513996 3 6 0 1.142614 0.000000 2.257206 4 6 0 0.962921 0.005852 3.774287 5 6 0 2.343772 -0.307673 4.495962 6 6 0 3.602252 0.006087 3.676159 7 6 0 3.503196 0.045316 2.341132 8 6 0 2.347422 0.030104 1.646963 9 6 0 2.465888 0.067079 0.134567 10 6 0 1.282807 -0.625424 -0.540841 11 1 0 1.299494 -1.717043 -0.305319 12 1 0 1.337800 -0.518825 -1.651122 13 1 0 3.403573 -0.427915 -0.214202 14 1 0 2.516156 1.135514 -0.183016 15 1 0 4.453899 0.096511 1.783411 16 1 0 4.584355 0.033715 4.177331 17 1 0 2.390454 -0.918306 5.399649 18 7 0 0.023440 -1.123997 4.163155 19 8 0 0.264126 -2.493821 3.657139 20 8 0 -0.958688 -0.894744 4.915107 21 1 0 0.560608 0.946982 4.149144 22 8 0 -1.045340 -0.005264 2.125019 23 1 0 -0.885529 -0.564982 -0.376829 24 1 0 -0.099324 1.056444 -0.344112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513996 0.000000 3 C 2.529930 1.363059 0.000000 4 C 3.895189 2.456862 1.527698 0.000000 5 C 5.079528 3.805267 2.559194 1.589296 0.000000 6 C 5.146883 4.201334 2.839592 2.641155 1.534372 7 C 4.213708 3.599805 2.362508 2.916932 2.472279 8 C 2.867714 2.351378 1.350875 2.538295 2.868955 9 C 2.470468 2.826292 2.502229 3.938302 4.379170 10 C 1.526191 2.501820 2.870518 4.372776 5.157131 11 H 2.174888 2.819011 3.088588 4.441264 5.111667 12 H 2.187485 3.475178 3.947443 5.463597 6.232433 13 H 3.437048 3.841105 3.376818 4.696060 4.829419 14 H 2.766574 3.240414 3.021703 4.398741 4.899525 15 H 4.798655 4.463084 3.346402 4.019794 3.460338 16 H 6.202221 5.301962 3.941268 3.643900 2.288730 17 H 5.976100 4.653586 3.503618 2.352386 1.091651 18 N 4.312282 2.877840 2.479630 1.520000 2.482154 19 O 4.434362 3.298783 2.991772 2.598153 3.131740 20 O 5.087036 3.645163 3.504352 2.409382 3.380322 21 H 4.292605 2.855707 2.194297 1.090000 2.207740 22 O 2.368221 1.210832 2.191951 2.598716 4.147156 23 H 1.115960 2.163003 3.372048 4.579780 5.851383 24 H 1.115505 2.139744 3.070072 4.381018 5.590694 6 7 8 9 10 6 C 0.000000 7 C 1.339272 0.000000 8 C 2.385961 1.348301 0.000000 9 C 3.719936 2.438322 1.517480 0.000000 10 C 4.854042 3.699431 2.519844 1.528207 0.000000 11 H 4.911622 3.868580 2.821716 2.176480 1.116862 12 H 5.812332 4.576602 3.492568 2.191929 1.116742 13 H 3.919533 2.600693 2.188417 1.116204 2.154844 14 H 4.165146 2.921319 2.144581 1.115768 2.179471 15 H 2.077493 1.103408 2.111936 2.582972 3.997395 16 H 1.102934 2.130884 3.377372 4.564314 5.796191 17 H 2.300734 3.394303 3.870915 5.357030 6.049966 18 N 3.784462 4.098264 3.614425 4.859397 4.895116 19 O 4.170490 4.320957 3.840719 4.880008 4.706554 20 O 4.811306 5.236170 4.739882 5.958724 5.904592 21 H 3.218789 3.569417 3.208471 4.530028 4.999000 22 O 4.899621 4.553949 3.426460 4.036813 3.593282 23 H 6.073962 5.198143 3.860290 3.448627 2.175370 24 H 5.564845 4.605548 3.317277 2.790751 2.185788 11 12 13 14 15 11 H 0.000000 12 H 1.802327 0.000000 13 H 2.469271 2.518020 0.000000 14 H 3.103596 2.506132 1.797997 0.000000 15 H 4.195479 4.678112 2.317038 2.949781 0.000000 16 H 5.826629 6.694497 4.570876 4.950155 2.398294 17 H 5.863005 7.140101 5.725576 5.949800 4.285422 18 N 4.684792 5.991627 5.574144 5.496201 5.175113 19 O 4.168506 5.764636 5.395496 5.743736 5.270188 20 O 5.747035 6.966387 6.749597 6.495179 6.331367 21 H 5.242635 6.032886 5.386240 4.756819 4.634406 22 O 3.786156 4.494702 5.044147 4.394617 5.510780 23 H 2.471171 2.563035 4.294372 3.807981 5.797733 24 H 3.106513 2.501014 3.806637 2.621630 5.116607 16 17 18 19 20 16 H 0.000000 17 H 2.685816 0.000000 18 N 4.705576 2.678429 0.000000 19 O 5.032237 3.168574 1.480000 0.000000 20 O 5.668481 3.384094 1.258000 2.373774 0.000000 21 H 4.126184 2.896792 2.139556 3.488423 2.507372 22 O 5.992243 4.833377 2.558877 3.202344 2.929723 23 H 7.142720 6.650158 4.663708 4.616820 5.302705 24 H 6.589862 6.564254 5.008478 5.361575 5.674948 21 22 23 24 21 H 0.000000 22 O 2.753711 0.000000 23 H 4.986159 2.568670 0.000000 24 H 4.542780 2.849347 1.802279 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984945 -1.784600 -0.214807 2 6 0 0.573623 -1.286209 -0.442754 3 6 0 0.228223 0.029939 -0.362866 4 6 0 -1.239461 0.361485 -0.627141 5 6 0 -1.553941 1.859248 -0.198572 6 6 0 -0.345462 2.804252 -0.169587 7 6 0 0.876617 2.276228 -0.023430 8 6 0 1.169312 0.962199 -0.098091 9 6 0 2.622426 0.579519 0.113477 10 6 0 2.756281 -0.828910 0.691258 11 1 0 2.327364 -0.856559 1.722105 12 1 0 3.828928 -1.131033 0.763799 13 1 0 3.135404 1.289236 0.805624 14 1 0 3.143641 0.640377 -0.871190 15 1 0 1.695631 2.989824 0.170238 16 1 0 -0.508613 3.893261 -0.107115 17 1 0 -2.502104 2.132918 0.268113 18 7 0 -2.109553 -0.516567 0.257372 19 8 0 -1.833766 -0.609061 1.708505 20 8 0 -3.064089 -1.164651 -0.244040 21 1 0 -1.526340 0.211786 -1.668001 22 8 0 -0.314829 -2.065922 -0.705081 23 1 0 1.955990 -2.801594 0.243726 24 1 0 2.483052 -1.874084 -1.208906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9983222 0.7101763 0.4794874 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 896.6715989718 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -666.974690448 A.U. after 27 cycles NFock= 27 Conv=0.87D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37315 -19.33438 -19.31021 -14.72127 -10.49641 Alpha occ. eigenvalues -- -10.47948 -10.43732 -10.43557 -10.43324 -10.42479 Alpha occ. eigenvalues -- -10.41354 -10.36534 -10.34148 -10.34085 -1.31723 Alpha occ. eigenvalues -- -1.22394 -1.11237 -1.09159 -1.01739 -1.00723 Alpha occ. eigenvalues -- -0.93852 -0.91403 -0.87773 -0.82866 -0.80981 Alpha occ. eigenvalues -- -0.77806 -0.74022 -0.70605 -0.69490 -0.69053 Alpha occ. eigenvalues -- -0.67674 -0.65594 -0.63775 -0.63214 -0.62023 Alpha occ. eigenvalues -- -0.60009 -0.59465 -0.58436 -0.57780 -0.57561 Alpha occ. eigenvalues -- -0.56810 -0.53361 -0.51300 -0.48940 -0.48804 Alpha occ. eigenvalues -- -0.46135 -0.45875 -0.43618 -0.42639 -0.41633 Alpha virt. eigenvalues -- -0.35422 -0.26724 -0.25649 -0.15315 -0.13295 Alpha virt. eigenvalues -- -0.10328 -0.08593 -0.06666 -0.05268 -0.03692 Alpha virt. eigenvalues -- -0.03348 -0.01288 -0.00593 0.00352 0.00898 Alpha virt. eigenvalues -- 0.02123 0.03137 0.03700 0.04314 0.06188 Alpha virt. eigenvalues -- 0.06272 0.08598 0.09819 0.12153 0.13913 Alpha virt. eigenvalues -- 0.16191 0.20565 0.23500 0.26807 0.27369 Alpha virt. eigenvalues -- 0.30171 0.30897 0.32433 0.34606 0.35743 Alpha virt. eigenvalues -- 0.36591 0.37632 0.38086 0.39492 0.41736 Alpha virt. eigenvalues -- 0.41828 0.42941 0.44399 0.46986 0.47594 Alpha virt. eigenvalues -- 0.49663 0.50664 0.51427 0.52841 0.54462 Alpha virt. eigenvalues -- 0.55837 0.57603 0.59553 0.60465 0.61440 Alpha virt. eigenvalues -- 0.62084 0.62737 0.63744 0.64743 0.67591 Alpha virt. eigenvalues -- 0.68374 0.68561 0.70027 0.71880 0.72560 Alpha virt. eigenvalues -- 0.74218 0.74872 0.76253 0.77061 0.78221 Alpha virt. eigenvalues -- 0.79850 0.80810 0.82305 0.82967 0.86929 Alpha virt. eigenvalues -- 0.87545 0.88799 0.89503 0.92062 0.92528 Alpha virt. eigenvalues -- 0.94040 0.97650 0.98618 1.02940 1.04863 Alpha virt. eigenvalues -- 1.07398 1.08278 1.08860 1.15349 1.18344 Alpha virt. eigenvalues -- 1.21672 1.22462 1.22918 1.25646 1.29023 Alpha virt. eigenvalues -- 1.31222 1.34918 1.36299 1.37798 1.41093 Alpha virt. eigenvalues -- 1.46725 1.47867 1.49977 1.51763 1.52782 Alpha virt. eigenvalues -- 1.55260 1.58240 1.58402 1.60661 1.62523 Alpha virt. eigenvalues -- 1.62845 1.64575 1.65993 1.66971 1.68008 Alpha virt. eigenvalues -- 1.69443 1.70974 1.73275 1.74114 1.75823 Alpha virt. eigenvalues -- 1.76334 1.78097 1.79638 1.80630 1.82082 Alpha virt. eigenvalues -- 1.84465 1.86478 1.87735 1.90057 1.93541 Alpha virt. eigenvalues -- 1.96912 1.97543 2.00272 2.02200 2.03959 Alpha virt. eigenvalues -- 2.07230 2.10177 2.12366 2.14597 2.16464 Alpha virt. eigenvalues -- 2.17781 2.20550 2.26836 2.28120 2.28978 Alpha virt. eigenvalues -- 2.31283 2.36456 2.37138 2.38651 2.39248 Alpha virt. eigenvalues -- 2.41505 2.43901 2.44136 2.48499 2.50940 Alpha virt. eigenvalues -- 2.54055 2.57513 2.60553 2.67043 2.71765 Alpha virt. eigenvalues -- 2.76352 2.82253 2.85431 2.85750 3.10531 Alpha virt. eigenvalues -- 3.14309 3.33733 3.54348 3.74019 3.83333 Alpha virt. eigenvalues -- 3.89509 3.93335 4.00109 4.04387 4.15290 Alpha virt. eigenvalues -- 4.16645 4.30007 4.31957 4.49779 4.56610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295366 0.388611 -0.148093 0.007736 0.000075 -0.000036 2 C 0.388611 4.563074 0.250498 -0.065425 0.006899 -0.000415 3 C -0.148093 0.250498 5.330069 0.232867 -0.035941 -0.040621 4 C 0.007736 -0.065425 0.232867 5.367189 0.281900 -0.018603 5 C 0.000075 0.006899 -0.035941 0.281900 5.087393 0.439084 6 C -0.000036 -0.000415 -0.040621 -0.018603 0.439084 4.988551 7 C 0.001185 0.010600 0.004846 -0.032436 -0.015166 0.473294 8 C -0.016010 -0.008037 0.454166 -0.042860 -0.033577 -0.019087 9 C -0.049859 -0.028765 -0.055862 0.005831 -0.000011 0.008916 10 C 0.312128 -0.030664 0.003162 -0.000304 -0.000055 -0.000270 11 H -0.039057 -0.003452 0.002195 -0.000176 -0.000004 -0.000012 12 H -0.025535 0.003305 0.000055 0.000011 0.000000 0.000002 13 H 0.004631 0.000283 0.003253 -0.000069 0.000002 0.000698 14 H -0.003745 0.000173 -0.003259 -0.000288 0.000009 -0.000446 15 H 0.000025 -0.000089 0.005398 -0.000011 0.004365 -0.045548 16 H 0.000000 0.000007 0.000448 0.002042 -0.030956 0.362552 17 H 0.000001 -0.000077 0.001855 -0.029031 0.351420 -0.020872 18 N -0.000115 0.000179 -0.027204 0.164273 -0.033114 0.001096 19 O -0.000058 0.003284 0.015076 -0.063911 0.011803 -0.000809 20 O -0.000017 0.000459 0.001324 -0.054766 0.002050 -0.000053 21 H -0.000025 -0.004954 -0.009702 0.331614 -0.016842 -0.000773 22 O -0.078080 0.518946 -0.092772 0.014447 0.001517 -0.000014 23 H 0.363710 -0.022155 0.005098 -0.000124 0.000001 -0.000000 24 H 0.357914 -0.025804 0.003072 -0.000289 -0.000002 0.000002 7 8 9 10 11 12 1 C 0.001185 -0.016010 -0.049859 0.312128 -0.039057 -0.025535 2 C 0.010600 -0.008037 -0.028765 -0.030664 -0.003452 0.003305 3 C 0.004846 0.454166 -0.055862 0.003162 0.002195 0.000055 4 C -0.032436 -0.042860 0.005831 -0.000304 -0.000176 0.000011 5 C -0.015166 -0.033577 -0.000011 -0.000055 -0.000004 0.000000 6 C 0.473294 -0.019087 0.008916 -0.000270 -0.000012 0.000002 7 C 4.969113 0.424830 -0.066330 0.003247 -0.000262 -0.000118 8 C 0.424830 4.841840 0.357991 -0.032688 -0.003099 0.004133 9 C -0.066330 0.357991 5.206448 0.336286 -0.042853 -0.027153 10 C 0.003247 -0.032688 0.336286 5.071234 0.385839 0.372851 11 H -0.000262 -0.003099 -0.042853 0.385839 0.540154 -0.025743 12 H -0.000118 0.004133 -0.027153 0.372851 -0.025743 0.516307 13 H -0.002552 -0.039726 0.375568 -0.032928 -0.003125 -0.002186 14 H -0.002642 -0.026767 0.356995 -0.028352 0.004509 -0.003685 15 H 0.360197 -0.033304 -0.007489 0.000279 0.000003 -0.000011 16 H -0.024624 0.003248 -0.000146 0.000001 0.000000 -0.000000 17 H 0.001878 0.000653 0.000004 -0.000000 -0.000000 0.000000 18 N 0.000144 0.000255 -0.000038 -0.000006 0.000003 -0.000000 19 O 0.000302 -0.002173 -0.000025 -0.000002 0.000054 -0.000000 20 O 0.000010 -0.000206 0.000000 0.000000 0.000000 -0.000000 21 H 0.000560 0.000484 -0.000090 -0.000003 0.000001 0.000000 22 O -0.000268 0.007418 0.000416 0.002710 -0.000017 -0.000054 23 H 0.000000 -0.000002 0.004607 -0.030492 -0.003398 -0.001802 24 H -0.000072 -0.000595 -0.002528 -0.035927 0.004473 -0.004611 13 14 15 16 17 18 1 C 0.004631 -0.003745 0.000025 0.000000 0.000001 -0.000115 2 C 0.000283 0.000173 -0.000089 0.000007 -0.000077 0.000179 3 C 0.003253 -0.003259 0.005398 0.000448 0.001855 -0.027204 4 C -0.000069 -0.000288 -0.000011 0.002042 -0.029031 0.164273 5 C 0.000002 0.000009 0.004365 -0.030956 0.351420 -0.033114 6 C 0.000698 -0.000446 -0.045548 0.362552 -0.020872 0.001096 7 C -0.002552 -0.002642 0.360197 -0.024624 0.001878 0.000144 8 C -0.039726 -0.026767 -0.033304 0.003248 0.000653 0.000255 9 C 0.375568 0.356995 -0.007489 -0.000146 0.000004 -0.000038 10 C -0.032928 -0.028352 0.000279 0.000001 -0.000000 -0.000006 11 H -0.003125 0.004509 0.000003 0.000000 -0.000000 0.000003 12 H -0.002186 -0.003685 -0.000011 -0.000000 0.000000 -0.000000 13 H 0.518902 -0.024251 0.004754 -0.000004 -0.000000 0.000001 14 H -0.024251 0.519477 0.000742 0.000001 0.000000 -0.000001 15 H 0.004754 0.000742 0.473918 -0.004599 -0.000088 0.000003 16 H -0.000004 0.000001 -0.004599 0.450339 -0.001264 -0.000029 17 H -0.000000 0.000000 -0.000088 -0.001264 0.404908 -0.000437 18 N 0.000001 -0.000001 0.000003 -0.000029 -0.000437 6.163363 19 O 0.000000 -0.000000 0.000001 -0.000005 0.001377 0.213775 20 O -0.000000 0.000000 -0.000000 0.000000 0.000350 0.223638 21 H -0.000000 0.000014 0.000009 -0.000086 0.001002 -0.015145 22 O 0.000002 -0.000006 0.000001 -0.000000 0.000008 -0.004000 23 H -0.000127 -0.000059 -0.000000 0.000000 -0.000000 0.000002 24 H -0.000026 0.004824 -0.000001 -0.000000 -0.000000 -0.000001 19 20 21 22 23 24 1 C -0.000058 -0.000017 -0.000025 -0.078080 0.363710 0.357914 2 C 0.003284 0.000459 -0.004954 0.518946 -0.022155 -0.025804 3 C 0.015076 0.001324 -0.009702 -0.092772 0.005098 0.003072 4 C -0.063911 -0.054766 0.331614 0.014447 -0.000124 -0.000289 5 C 0.011803 0.002050 -0.016842 0.001517 0.000001 -0.000002 6 C -0.000809 -0.000053 -0.000773 -0.000014 -0.000000 0.000002 7 C 0.000302 0.000010 0.000560 -0.000268 0.000000 -0.000072 8 C -0.002173 -0.000206 0.000484 0.007418 -0.000002 -0.000595 9 C -0.000025 0.000000 -0.000090 0.000416 0.004607 -0.002528 10 C -0.000002 0.000000 -0.000003 0.002710 -0.030492 -0.035927 11 H 0.000054 0.000000 0.000001 -0.000017 -0.003398 0.004473 12 H -0.000000 -0.000000 0.000000 -0.000054 -0.001802 -0.004611 13 H 0.000000 -0.000000 -0.000000 0.000002 -0.000127 -0.000026 14 H -0.000000 0.000000 0.000014 -0.000006 -0.000059 0.004824 15 H 0.000001 -0.000000 0.000009 0.000001 -0.000000 -0.000001 16 H -0.000005 0.000000 -0.000086 -0.000000 0.000000 -0.000000 17 H 0.001377 0.000350 0.001002 0.000008 -0.000000 -0.000000 18 N 0.213775 0.223638 -0.015145 -0.004000 0.000002 -0.000001 19 O 8.180640 -0.056396 0.001459 -0.001861 0.000015 -0.000000 20 O -0.056396 8.088771 0.002820 -0.003544 0.000000 0.000000 21 H 0.001459 0.002820 0.404402 0.002307 -0.000003 0.000003 22 O -0.001861 -0.003544 0.002307 8.036927 0.000381 -0.000563 23 H 0.000015 0.000000 -0.000003 0.000381 0.479593 -0.017700 24 H -0.000000 0.000000 0.000003 -0.000563 -0.017700 0.515539 Mulliken charges: 1 1 C -0.370753 2 C 0.443518 3 C 0.100073 4 C -0.099617 5 C -0.020849 6 C -0.126635 7 C -0.105739 8 C 0.163112 9 C -0.371914 10 C -0.296047 11 H 0.183968 12 H 0.194234 13 H 0.196899 14 H 0.206755 15 H 0.241445 16 H 0.243073 17 H 0.288316 18 N 0.313357 19 O -0.302546 20 O -0.204441 21 H 0.302946 22 O -0.403901 23 H 0.222455 24 H 0.202291 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053993 2 C 0.443518 3 C 0.100073 4 C 0.203329 5 C 0.267467 6 C 0.116437 7 C 0.135705 8 C 0.163112 9 C 0.031740 10 C 0.082155 18 N 0.313357 19 O -0.302546 20 O -0.204441 22 O -0.403901 Electronic spatial extent (au): = 2376.1197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6256 Y= 8.5601 Z= -2.4146 Tot= 9.6048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3751 YY= -55.7327 ZZ= -76.8514 XY= -10.4988 XZ= 4.4923 YZ= -0.4418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2780 YY= 7.9204 ZZ= -13.1984 XY= -10.4988 XZ= 4.4923 YZ= -0.4418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2692 YYY= 57.6138 ZZZ= -6.5753 XYY= 3.7916 XXY= 16.9664 XXZ= -3.5483 XZZ= 0.0565 YZZ= -4.3158 YYZ= 6.3433 XYZ= 0.0833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1474.8014 YYYY= -893.4128 ZZZZ= -251.3119 XXXY= -46.8104 XXXZ= 7.7548 YYYX= -16.6566 YYYZ= -4.6870 ZZZX= 7.9275 ZZZY= 6.3803 XXYY= -388.1851 XXZZ= -305.2632 YYZZ= -237.5774 XXYZ= 10.2270 YYXZ= -0.7491 ZZXY= -1.7233 N-N= 8.966715989718D+02 E-N=-3.330278208293D+03 KE= 6.605525555278D+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 -0.005485809 -0.005485458 -0.013765620 2 6 -0.072422327 0.002857820 -0.059384750 3 6 0.056004086 0.004228904 0.050545432 4 6 0.049745539 -0.049882810 0.006597687 5 6 0.034986069 0.019759477 -0.072807866 6 6 -0.049372462 -0.022574893 0.110779170 7 6 0.064750624 0.014341900 -0.005080619 8 6 -0.027393153 -0.002689836 -0.056109447 9 6 0.006512651 -0.004087955 -0.015040305 10 6 -0.000478351 -0.003506987 -0.010719441 11 1 0.000470873 0.011678591 -0.003588459 12 1 0.000456861 -0.001865886 0.014469926 13 1 -0.006876320 0.008899267 0.009346905 14 1 0.001165722 -0.009107938 0.002027896 15 1 -0.007973734 -0.001119156 0.003354961 16 1 -0.012039580 -0.005409631 -0.002359221 17 1 -0.001083250 0.012292405 0.004640299 18 7 -0.063014804 -0.099677478 0.014668723 19 8 -0.002048844 0.130803676 0.037048518 20 8 0.069270538 -0.007884643 -0.043937310 21 1 -0.004552836 0.003752612 0.000664531 22 8 -0.037933577 0.003042585 0.015610196 23 1 0.007200127 0.010545153 0.009753166 24 1 0.000111957 -0.008909720 0.003285627 ------------------------------------------------------------------- Cartesian Forces: Max 0.130803676 RMS 0.035976778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134066999 RMS 0.021442677 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00307 0.00615 0.00693 Eigenvalues --- 0.00797 0.01244 0.01352 0.01557 0.01673 Eigenvalues --- 0.02091 0.02497 0.02832 0.03425 0.03562 Eigenvalues --- 0.04587 0.05058 0.05219 0.05744 0.06000 Eigenvalues --- 0.06177 0.06747 0.07555 0.07708 0.09138 Eigenvalues --- 0.09167 0.10353 0.11960 0.14327 0.15655 Eigenvalues --- 0.15794 0.16000 0.19166 0.19769 0.20533 Eigenvalues --- 0.21759 0.23885 0.24619 0.24866 0.25000 Eigenvalues --- 0.25000 0.25000 0.28335 0.28500 0.28942 Eigenvalues --- 0.29210 0.29674 0.30367 0.30804 0.31884 Eigenvalues --- 0.31897 0.31952 0.31977 0.31997 0.32024 Eigenvalues --- 0.33308 0.33360 0.34570 0.34623 0.34813 Eigenvalues --- 0.49047 0.51109 0.52785 0.56134 0.80350 Eigenvalues --- 0.99563 RFO step: Lambda=-1.23625456D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04957570 RMS(Int)= 0.00082593 Iteration 2 RMS(Cart)= 0.00112632 RMS(Int)= 0.00014062 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00014060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86104 0.00143 0.00000 0.00309 0.00322 2.86426 R2 2.88408 0.01112 0.00000 0.01277 0.01285 2.89694 R3 2.10886 -0.01435 0.00000 -0.01959 -0.01959 2.08927 R4 2.10800 -0.00946 0.00000 -0.01291 -0.01291 2.09509 R5 2.57581 0.10316 0.00000 0.09950 0.09955 2.67536 R6 2.28814 0.04061 0.00000 0.02197 0.02197 2.31011 R7 2.88693 0.00207 0.00000 -0.00081 -0.00060 2.88633 R8 2.55278 0.01967 0.00000 0.02220 0.02219 2.57498 R9 3.00333 -0.03272 0.00000 -0.06121 -0.06104 2.94229 R10 2.87238 -0.01789 0.00000 -0.02535 -0.02535 2.84704 R11 2.05980 0.00515 0.00000 0.00661 0.00661 2.06641 R12 2.89954 -0.08584 0.00000 -0.12890 -0.12903 2.77051 R13 2.06292 -0.00308 0.00000 -0.00397 -0.00397 2.05895 R14 2.53086 0.05099 0.00000 0.04720 0.04698 2.57784 R15 2.08424 -0.01193 0.00000 -0.01580 -0.01580 2.06845 R16 2.54792 0.07508 0.00000 0.07180 0.07166 2.61958 R17 2.08514 -0.00862 0.00000 -0.01142 -0.01142 2.07372 R18 2.86762 0.00167 0.00000 0.00165 0.00151 2.86914 R19 2.88789 0.00974 0.00000 0.00951 0.00947 2.89736 R20 2.10932 -0.01264 0.00000 -0.01727 -0.01727 2.09205 R21 2.10850 -0.00925 0.00000 -0.01262 -0.01262 2.09588 R22 2.11056 -0.01216 0.00000 -0.01665 -0.01665 2.09392 R23 2.11034 -0.01454 0.00000 -0.01989 -0.01989 2.09044 R24 2.79679 -0.13407 0.00000 -0.17296 -0.17296 2.62384 R25 2.37728 -0.08178 0.00000 -0.05341 -0.05341 2.32387 A1 1.93304 0.00814 0.00000 0.01019 0.01041 1.94345 A2 1.91524 -0.00837 0.00000 -0.01604 -0.01624 1.89900 A3 1.88439 -0.00129 0.00000 -0.00269 -0.00274 1.88165 A4 1.91754 0.00569 0.00000 0.01594 0.01594 1.93348 A5 1.93223 -0.00444 0.00000 -0.00522 -0.00526 1.92698 A6 1.88037 -0.00019 0.00000 -0.00310 -0.00313 1.87724 A7 2.14749 -0.02413 0.00000 -0.03366 -0.03346 2.11403 A8 2.09975 0.00559 0.00000 0.00633 0.00623 2.10598 A9 2.03594 0.01854 0.00000 0.02734 0.02724 2.06317 A10 2.02958 0.01091 0.00000 0.01506 0.01497 2.04455 A11 2.09592 0.00229 0.00000 0.01363 0.01348 2.10940 A12 2.15726 -0.01317 0.00000 -0.02878 -0.02853 2.12873 A13 1.92621 0.02061 0.00000 0.03227 0.03266 1.95887 A14 1.90066 0.00084 0.00000 0.01428 0.01445 1.91511 A15 1.96951 -0.00706 0.00000 -0.01635 -0.01648 1.95304 A16 1.84856 -0.01147 0.00000 -0.02016 -0.02081 1.82775 A17 1.91225 -0.00591 0.00000 -0.00869 -0.00864 1.90361 A18 1.90254 0.00257 0.00000 -0.00182 -0.00188 1.90065 A19 2.01492 0.02514 0.00000 0.03279 0.03285 2.04777 A20 2.12163 -0.01364 0.00000 -0.01683 -0.01701 2.10463 A21 2.11953 -0.00945 0.00000 -0.01033 -0.01056 2.10897 A22 2.06909 -0.00019 0.00000 -0.00113 -0.00159 2.06750 A23 2.08596 -0.00414 0.00000 -0.00857 -0.00837 2.07759 A24 2.11541 0.00481 0.00000 0.01069 0.01090 2.12631 A25 2.18497 -0.00959 0.00000 -0.00439 -0.00478 2.18019 A26 2.02805 0.00597 0.00000 0.00472 0.00491 2.03295 A27 2.07016 0.00362 0.00000 -0.00032 -0.00013 2.07003 A28 2.13199 -0.02079 0.00000 -0.02485 -0.02485 2.10714 A29 2.11811 -0.00206 0.00000 -0.00584 -0.00599 2.11211 A30 2.03301 0.02287 0.00000 0.03070 0.03085 2.06386 A31 1.94873 0.00577 0.00000 0.00309 0.00296 1.95169 A32 1.94571 -0.00742 0.00000 -0.01318 -0.01318 1.93252 A33 1.88654 -0.00031 0.00000 -0.00030 -0.00028 1.88626 A34 1.88736 0.00584 0.00000 0.01787 0.01797 1.90533 A35 1.92091 -0.00347 0.00000 -0.00369 -0.00368 1.91723 A36 1.87325 -0.00076 0.00000 -0.00428 -0.00433 1.86892 A37 1.88430 0.01433 0.00000 0.01846 0.01846 1.90275 A38 1.91597 -0.00328 0.00000 -0.00368 -0.00370 1.91227 A39 1.93328 -0.00399 0.00000 -0.00251 -0.00247 1.93081 A40 1.91573 -0.00310 0.00000 -0.00356 -0.00354 1.91219 A41 1.93695 -0.00611 0.00000 -0.00858 -0.00863 1.92832 A42 1.87782 0.00189 0.00000 -0.00044 -0.00048 1.87734 A43 2.09440 -0.03519 0.00000 -0.05703 -0.05716 2.03723 A44 2.09440 0.00757 0.00000 0.01227 0.01213 2.10653 A45 2.09440 0.02762 0.00000 0.04476 0.04463 2.13902 D1 0.45363 -0.00409 0.00000 -0.00747 -0.00745 0.44618 D2 -2.68292 -0.00458 0.00000 -0.01090 -0.01084 -2.69376 D3 2.57369 0.00279 0.00000 0.00850 0.00841 2.58210 D4 -0.56287 0.00230 0.00000 0.00507 0.00503 -0.55784 D5 -1.66454 -0.00276 0.00000 -0.00554 -0.00556 -1.67010 D6 1.48209 -0.00326 0.00000 -0.00897 -0.00895 1.47314 D7 -0.90243 -0.00272 0.00000 -0.00411 -0.00414 -0.90657 D8 1.18541 0.00020 0.00000 0.00051 0.00050 1.18592 D9 -3.02649 -0.00198 0.00000 -0.00390 -0.00391 -3.03040 D10 -3.02113 -0.00133 0.00000 -0.00126 -0.00135 -3.02248 D11 -0.93328 0.00159 0.00000 0.00335 0.00329 -0.92999 D12 1.13799 -0.00059 0.00000 -0.00105 -0.00112 1.13688 D13 1.18729 -0.00192 0.00000 -0.00424 -0.00425 1.18304 D14 -3.00805 0.00100 0.00000 0.00037 0.00039 -3.00766 D15 -0.93678 -0.00119 0.00000 -0.00403 -0.00402 -0.94079 D16 3.13732 0.00023 0.00000 0.00160 0.00157 3.13889 D17 0.02576 -0.00033 0.00000 0.00512 0.00521 0.03097 D18 -0.00914 0.00068 0.00000 0.00486 0.00482 -0.00432 D19 -3.12070 0.00012 0.00000 0.00839 0.00846 -3.11224 D20 2.93002 0.00296 0.00000 0.01381 0.01369 2.94371 D21 0.90782 0.00474 0.00000 0.01175 0.01143 0.91925 D22 -1.20724 0.00552 0.00000 0.01478 0.01465 -1.19259 D23 -0.24277 0.00386 0.00000 0.01099 0.01082 -0.23195 D24 -2.26497 0.00564 0.00000 0.00893 0.00856 -2.25642 D25 1.90316 0.00642 0.00000 0.01196 0.01177 1.91493 D26 3.12936 0.00228 0.00000 -0.00482 -0.00502 3.12434 D27 0.00204 0.00012 0.00000 -0.00613 -0.00619 -0.00415 D28 0.02009 0.00121 0.00000 -0.00188 -0.00202 0.01807 D29 -3.10722 -0.00094 0.00000 -0.00319 -0.00320 -3.11042 D30 0.41180 0.00424 0.00000 -0.00191 -0.00212 0.40968 D31 -2.48505 -0.00378 0.00000 -0.02576 -0.02578 -2.51082 D32 2.46635 0.00937 0.00000 0.02024 0.01987 2.48622 D33 -0.43049 0.00134 0.00000 -0.00361 -0.00379 -0.43428 D34 -1.76720 0.00310 0.00000 0.00265 0.00241 -1.76480 D35 1.61914 -0.00492 0.00000 -0.02120 -0.02125 1.59789 D36 0.87665 0.01060 0.00000 0.02654 0.02661 0.90325 D37 -2.26495 0.00442 0.00000 -0.00319 -0.00312 -2.26806 D38 -1.19490 -0.00777 0.00000 -0.00767 -0.00767 -1.20258 D39 1.94669 -0.01395 0.00000 -0.03740 -0.03740 1.90929 D40 3.03216 0.00406 0.00000 0.01431 0.01424 3.04640 D41 -0.10944 -0.00212 0.00000 -0.01541 -0.01548 -0.12492 D42 -0.40814 0.00339 0.00000 0.01327 0.01313 -0.39500 D43 2.90212 -0.00027 0.00000 0.00573 0.00578 2.90790 D44 2.48903 0.01075 0.00000 0.03609 0.03589 2.52492 D45 -0.48390 0.00709 0.00000 0.02855 0.02854 -0.45537 D46 0.18421 -0.00464 0.00000 -0.01161 -0.01147 0.17273 D47 -2.96022 -0.00258 0.00000 -0.00485 -0.00473 -2.96495 D48 -3.12901 -0.00183 0.00000 -0.00590 -0.00589 -3.13489 D49 0.00974 0.00023 0.00000 0.00086 0.00086 0.01060 D50 0.02458 -0.00065 0.00000 0.00178 0.00186 0.02644 D51 -3.13063 0.00123 0.00000 0.00277 0.00273 -3.12790 D52 -3.11411 -0.00276 0.00000 -0.00514 -0.00503 -3.11913 D53 0.01387 -0.00087 0.00000 -0.00415 -0.00415 0.00971 D54 -0.50932 0.00451 0.00000 0.01019 0.01018 -0.49914 D55 -2.62249 -0.00181 0.00000 -0.00566 -0.00565 -2.62814 D56 1.60592 0.00358 0.00000 0.00733 0.00726 1.61318 D57 2.64577 0.00280 0.00000 0.00937 0.00946 2.65524 D58 0.53260 -0.00351 0.00000 -0.00648 -0.00636 0.52624 D59 -1.52217 0.00187 0.00000 0.00651 0.00654 -1.51563 D60 0.93836 0.00190 0.00000 -0.00017 -0.00020 0.93816 D61 -1.14963 -0.00091 0.00000 -0.00470 -0.00474 -1.15437 D62 3.06016 0.00251 0.00000 0.00343 0.00335 3.06351 D63 3.08513 0.00032 0.00000 -0.00246 -0.00243 3.08270 D64 0.99714 -0.00249 0.00000 -0.00699 -0.00697 0.99017 D65 -1.07626 0.00093 0.00000 0.00114 0.00112 -1.07514 D66 -1.15679 0.00085 0.00000 0.00067 0.00070 -1.15610 D67 3.03840 -0.00195 0.00000 -0.00387 -0.00385 3.03456 D68 0.96500 0.00146 0.00000 0.00426 0.00425 0.96925 Item Value Threshold Converged? Maximum Force 0.134067 0.000450 NO RMS Force 0.021443 0.000300 NO Maximum Displacement 0.215093 0.001800 NO RMS Displacement 0.049292 0.001200 NO Predicted change in Energy=-5.828688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028248 0.004436 -0.033280 2 6 0 -0.062193 -0.000199 1.482034 3 6 0 1.133020 -0.010227 2.240769 4 6 0 0.992914 -0.010527 3.761711 5 6 0 2.343748 -0.305067 4.477757 6 6 0 3.575339 -0.016686 3.736511 7 6 0 3.518232 0.030846 2.374404 8 6 0 2.349906 0.020212 1.628403 9 6 0 2.463276 0.060397 0.114894 10 6 0 1.267985 -0.618240 -0.564431 11 1 0 1.278862 -1.702742 -0.337451 12 1 0 1.332371 -0.506470 -1.663099 13 1 0 3.398011 -0.428459 -0.221082 14 1 0 2.520763 1.122946 -0.197781 15 1 0 4.478734 0.077143 1.845729 16 1 0 4.527971 0.000740 4.275290 17 1 0 2.368501 -0.893033 5.394710 18 7 0 0.081113 -1.131480 4.188195 19 8 0 0.377948 -2.397421 3.701219 20 8 0 -0.855611 -0.920884 4.956605 21 1 0 0.589815 0.935187 4.134367 22 8 0 -1.127407 0.002920 2.081794 23 1 0 -0.910562 -0.544238 -0.411192 24 1 0 -0.118591 1.056458 -0.371289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515702 0.000000 3 C 2.553440 1.415738 0.000000 4 C 3.930007 2.512028 1.527382 0.000000 5 C 5.106038 3.854330 2.560647 1.556994 0.000000 6 C 5.215132 4.279553 2.863950 2.582555 1.466092 7 C 4.286625 3.690085 2.389305 2.881590 2.432354 8 C 2.901217 2.416623 1.362619 2.528513 2.867868 9 C 2.496554 2.872410 2.508767 3.932718 4.379775 10 C 1.532992 2.517810 2.873506 4.377268 5.165172 11 H 2.171523 2.829772 3.087571 4.443927 5.125789 12 H 2.183717 3.477497 3.940327 5.457999 6.226842 13 H 3.458600 3.880338 3.371322 4.671380 4.817238 14 H 2.788473 3.279466 3.025961 4.392796 4.891954 15 H 4.883528 4.556125 3.370088 3.978644 3.410546 16 H 6.270799 5.373257 3.957915 3.572186 2.214800 17 H 6.001078 4.691957 3.500444 2.310356 1.089550 18 N 4.372999 2.936604 2.481166 1.506588 2.426175 19 O 4.458744 3.296237 2.898576 2.465584 2.974110 20 O 5.141955 3.681007 3.487078 2.381925 3.293088 21 H 4.314809 2.887028 2.185084 1.093497 2.175415 22 O 2.383630 1.222458 2.266049 2.705192 4.228997 23 H 1.105594 2.144764 3.390323 4.617487 5.877888 24 H 1.108676 2.134130 3.086615 4.410849 5.606257 6 7 8 9 10 6 C 0.000000 7 C 1.364132 0.000000 8 C 2.438681 1.386223 0.000000 9 C 3.789292 2.493830 1.518281 0.000000 10 C 4.917707 3.757881 2.527191 1.533216 0.000000 11 H 4.971293 3.921002 2.824940 2.171661 1.108053 12 H 5.867416 4.622567 3.485220 2.182096 1.106215 13 H 3.982906 2.638552 2.172653 1.107063 2.165852 14 H 4.229603 2.967113 2.140131 1.109090 2.176147 15 H 2.097614 1.097363 2.140649 2.656716 4.074474 16 H 1.094575 2.152638 3.427879 4.644935 5.868010 17 H 2.230262 3.361203 3.875491 5.366048 6.066136 18 N 3.695456 4.056430 3.609204 4.866935 4.925396 19 O 3.986533 4.185486 3.745682 4.821949 4.706741 20 O 4.683964 5.167596 4.715711 5.951478 5.923097 21 H 3.158751 3.534251 3.196085 4.520097 4.995172 22 O 4.985408 4.654929 3.506790 4.094510 3.623016 23 H 6.132296 5.263504 3.887056 3.467728 2.185183 24 H 5.627679 4.670887 3.341564 2.809724 2.182776 11 12 13 14 15 11 H 0.000000 12 H 1.786413 0.000000 13 H 2.475506 2.520390 0.000000 14 H 3.089715 2.492875 1.782403 0.000000 15 H 4.263033 4.748903 2.386483 3.017165 0.000000 16 H 5.893721 6.762661 4.656005 5.029572 2.431261 17 H 5.890723 7.143925 5.728249 5.946706 4.241414 18 N 4.716187 6.016139 5.562173 5.501919 5.127084 19 O 4.195841 5.767367 5.327479 5.673344 5.136414 20 O 5.761450 6.984231 6.718945 6.491905 6.255305 21 H 5.237424 6.019998 5.358678 4.746717 4.593233 22 O 3.814730 4.509347 5.095953 4.445230 5.611600 23 H 2.478134 2.568939 4.314319 3.820869 5.875740 24 H 3.093090 2.493353 3.820213 2.645887 5.197078 16 17 18 19 20 16 H 0.000000 17 H 2.591378 0.000000 18 N 4.589559 2.597052 0.000000 19 O 4.827361 3.015526 1.388475 0.000000 20 O 5.504229 3.253861 1.229738 2.297352 0.000000 21 H 4.049953 2.845098 2.129035 3.367311 2.492053 22 O 6.065866 4.898931 2.680357 3.263475 3.031802 23 H 7.199844 6.677006 4.741585 4.691105 5.381275 24 H 6.655507 6.575172 5.061210 5.362942 5.730578 21 22 23 24 21 H 0.000000 22 O 2.833907 0.000000 23 H 5.010182 2.561519 0.000000 24 H 4.562617 2.853991 1.786348 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148950 -1.662419 -0.190469 2 6 0 0.691848 -1.317839 -0.425994 3 6 0 0.235052 0.020132 -0.351945 4 6 0 -1.250634 0.264454 -0.608729 5 6 0 -1.684641 1.710101 -0.226664 6 6 0 -0.643488 2.742086 -0.205857 7 6 0 0.654582 2.352832 -0.049808 8 6 0 1.101423 1.041623 -0.101570 9 6 0 2.581417 0.777834 0.111059 10 6 0 2.833457 -0.616441 0.696912 11 1 0 2.416063 -0.669115 1.721993 12 1 0 3.919197 -0.816040 0.767909 13 1 0 3.022602 1.539436 0.782555 14 1 0 3.092090 0.872497 -0.868906 15 1 0 1.385915 3.150265 0.133103 16 1 0 -0.939763 3.794864 -0.161424 17 1 0 -2.665586 1.897594 0.208897 18 7 0 -2.074295 -0.630234 0.280610 19 8 0 -1.778438 -0.605794 1.636978 20 8 0 -2.981366 -1.316667 -0.186603 21 1 0 -1.521151 0.073926 -1.650964 22 8 0 -0.121882 -2.192842 -0.684094 23 1 0 2.207971 -2.666087 0.269426 24 1 0 2.648428 -1.717463 -1.178727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9982929 0.7116031 0.4756767 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 896.8705546081 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999243 0.010542 -0.000015 -0.037460 Ang= 4.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.037289384 A.U. after 18 cycles NFock= 18 Conv=0.88D-08 -V/T= 2.0098 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 0.000938492 -0.004743427 -0.007516763 2 6 -0.052163927 0.003097981 -0.029374225 3 6 0.029455882 0.003703711 0.031164474 4 6 0.039223879 -0.035812561 0.002404907 5 6 0.026178192 0.012862530 -0.054110303 6 6 -0.042059962 -0.015666447 0.070802082 7 6 0.032428513 0.013086383 -0.005142566 8 6 -0.011240236 -0.001948984 -0.031314736 9 6 0.003924009 -0.003206347 -0.008258470 10 6 -0.001004882 -0.001095573 -0.004119690 11 1 0.000566779 0.006661806 -0.002520795 12 1 0.000247910 -0.001138889 0.008373355 13 1 -0.003804146 0.005357291 0.005583459 14 1 0.001134252 -0.005329971 0.001174912 15 1 -0.005435162 -0.001098365 0.000708877 16 1 -0.005070173 -0.005332743 -0.003694896 17 1 -0.001868989 0.012160658 0.006009326 18 7 -0.031818399 -0.097738414 -0.003402812 19 8 -0.009255820 0.110016375 0.032349549 20 8 0.037073941 -0.000427470 -0.024166870 21 1 -0.003942222 0.002999975 -0.000151853 22 8 -0.006946844 0.002089948 0.007246763 23 1 0.003789889 0.006366376 0.005754931 24 1 -0.000350976 -0.004863843 0.002201344 ------------------------------------------------------------------- Cartesian Forces: Max 0.110016375 RMS 0.025863990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113631610 RMS 0.014094373 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.26D-02 DEPred=-5.83D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4239D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00298 0.00583 0.00686 Eigenvalues --- 0.00789 0.01237 0.01339 0.01558 0.01679 Eigenvalues --- 0.02071 0.02497 0.02832 0.03418 0.03510 Eigenvalues --- 0.04527 0.04860 0.05171 0.05701 0.05965 Eigenvalues --- 0.06127 0.06823 0.07706 0.07814 0.09242 Eigenvalues --- 0.09272 0.10443 0.12045 0.14798 0.15676 Eigenvalues --- 0.15891 0.15965 0.17987 0.19214 0.19915 Eigenvalues --- 0.20651 0.21851 0.24070 0.24692 0.24887 Eigenvalues --- 0.25000 0.25496 0.26199 0.28450 0.28896 Eigenvalues --- 0.29284 0.29678 0.30314 0.30748 0.30963 Eigenvalues --- 0.31889 0.31921 0.31962 0.31992 0.32017 Eigenvalues --- 0.32390 0.33318 0.33467 0.34628 0.34813 Eigenvalues --- 0.50310 0.51349 0.55923 0.59167 0.81181 Eigenvalues --- 1.02824 RFO step: Lambda=-3.01448307D-02 EMin= 2.30078309D-03 Quartic linear search produced a step of 1.56850. Iteration 1 RMS(Cart)= 0.06021807 RMS(Int)= 0.02784771 Iteration 2 RMS(Cart)= 0.01765374 RMS(Int)= 0.01017473 Iteration 3 RMS(Cart)= 0.00951639 RMS(Int)= 0.00077694 Iteration 4 RMS(Cart)= 0.00002107 RMS(Int)= 0.00077680 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86426 0.00018 0.00506 -0.00743 -0.00184 2.86242 R2 2.89694 0.00577 0.02016 -0.00402 0.01654 2.91347 R3 2.08927 -0.00815 -0.03073 0.00221 -0.02851 2.06076 R4 2.09509 -0.00526 -0.02024 0.00230 -0.01795 2.07715 R5 2.67536 0.05131 0.15614 -0.03382 0.12249 2.79784 R6 2.31011 0.00961 0.03446 -0.03022 0.00424 2.31435 R7 2.88633 -0.00444 -0.00094 -0.04337 -0.04330 2.84303 R8 2.57498 0.00850 0.03481 -0.01455 0.02020 2.59517 R9 2.94229 -0.02514 -0.09575 -0.04292 -0.13781 2.80449 R10 2.84704 -0.00504 -0.03975 0.04177 0.00202 2.84906 R11 2.06641 0.00400 0.01037 0.00653 0.01689 2.08330 R12 2.77051 -0.05922 -0.20238 -0.05793 -0.26073 2.50978 R13 2.05895 -0.00155 -0.00623 0.00170 -0.00452 2.05443 R14 2.57784 0.02969 0.07369 0.00464 0.07727 2.65511 R15 2.06845 -0.00632 -0.02477 0.00475 -0.02003 2.04842 R16 2.61958 0.03445 0.11240 -0.03538 0.07623 2.69581 R17 2.07372 -0.00515 -0.01792 -0.00058 -0.01850 2.05522 R18 2.86914 -0.00113 0.00238 -0.01352 -0.01166 2.85747 R19 2.89736 0.00468 0.01485 -0.00378 0.01081 2.90817 R20 2.09205 -0.00727 -0.02710 0.00133 -0.02577 2.06628 R21 2.09588 -0.00538 -0.01980 0.00053 -0.01926 2.07661 R22 2.09392 -0.00703 -0.02611 0.00104 -0.02507 2.06885 R23 2.09044 -0.00842 -0.03120 0.00116 -0.03004 2.06040 R24 2.62384 -0.11363 -0.27128 -0.23462 -0.50590 2.11793 R25 2.32387 -0.04341 -0.08377 0.00415 -0.07962 2.24425 A1 1.94345 0.00474 0.01632 0.00165 0.01884 1.96229 A2 1.89900 -0.00520 -0.02548 0.00279 -0.02346 1.87553 A3 1.88165 -0.00098 -0.00430 -0.00550 -0.01011 1.87154 A4 1.93348 0.00367 0.02499 -0.00314 0.02171 1.95519 A5 1.92698 -0.00225 -0.00825 0.00444 -0.00384 1.92314 A6 1.87724 -0.00032 -0.00491 -0.00037 -0.00545 1.87179 A7 2.11403 -0.01391 -0.05248 -0.00265 -0.05439 2.05964 A8 2.10598 0.01030 0.00977 0.06629 0.07567 2.18165 A9 2.06317 0.00361 0.04272 -0.06367 -0.02133 2.04184 A10 2.04455 0.00273 0.02347 -0.02962 -0.00638 2.03817 A11 2.10940 0.00249 0.02114 0.00214 0.02262 2.13201 A12 2.12873 -0.00522 -0.04475 0.02757 -0.01631 2.11242 A13 1.95887 0.01115 0.05123 -0.00743 0.04413 2.00300 A14 1.91511 0.00061 0.02267 -0.00457 0.01675 1.93185 A15 1.95304 -0.00527 -0.02584 -0.03725 -0.06340 1.88964 A16 1.82775 -0.00373 -0.03264 0.06422 0.02784 1.85559 A17 1.90361 -0.00342 -0.01355 -0.00297 -0.01518 1.88843 A18 1.90065 0.00058 -0.00295 -0.00550 -0.00832 1.89234 A19 2.04777 0.01526 0.05153 0.01227 0.06350 2.11127 A20 2.10463 -0.00939 -0.02668 -0.01706 -0.04572 2.05891 A21 2.10897 -0.00462 -0.01657 0.01429 -0.00417 2.10479 A22 2.06750 0.00063 -0.00249 0.01805 0.01363 2.08113 A23 2.07759 -0.00049 -0.01313 0.02538 0.01303 2.09062 A24 2.12631 0.00013 0.01710 -0.04281 -0.02481 2.10150 A25 2.18019 -0.00644 -0.00750 -0.01081 -0.02066 2.15953 A26 2.03295 0.00528 0.00770 0.02271 0.03123 2.06419 A27 2.07003 0.00116 -0.00020 -0.01199 -0.01130 2.05874 A28 2.10714 -0.01360 -0.03897 -0.01813 -0.05759 2.04955 A29 2.11211 -0.00037 -0.00940 0.01235 0.00251 2.11462 A30 2.06386 0.01398 0.04839 0.00587 0.05515 2.11901 A31 1.95169 0.00148 0.00464 -0.01329 -0.00932 1.94237 A32 1.93252 -0.00366 -0.02068 0.00858 -0.01192 1.92060 A33 1.88626 -0.00000 -0.00044 0.00077 0.00050 1.88676 A34 1.90533 0.00432 0.02819 -0.00053 0.02805 1.93338 A35 1.91723 -0.00141 -0.00577 0.00551 -0.00028 1.91695 A36 1.86892 -0.00091 -0.00680 -0.00041 -0.00746 1.86146 A37 1.90275 0.00785 0.02895 0.00045 0.02944 1.93219 A38 1.91227 -0.00184 -0.00580 0.00212 -0.00378 1.90849 A39 1.93081 -0.00186 -0.00387 -0.00164 -0.00534 1.92548 A40 1.91219 -0.00149 -0.00556 0.00110 -0.00457 1.90762 A41 1.92832 -0.00369 -0.01354 -0.00321 -0.01685 1.91146 A42 1.87734 0.00086 -0.00075 0.00126 0.00036 1.87770 A43 2.03723 -0.02524 -0.08966 -0.03446 -0.12443 1.91280 A44 2.10653 0.00337 0.01903 -0.00979 0.00893 2.11546 A45 2.13902 0.02176 0.07000 0.04621 0.11590 2.25492 D1 0.44618 -0.00254 -0.01169 -0.00371 -0.01526 0.43092 D2 -2.69376 -0.00255 -0.01700 0.01108 -0.00546 -2.69922 D3 2.58210 0.00163 0.01320 -0.00469 0.00813 2.59023 D4 -0.55784 0.00162 0.00788 0.01010 0.01793 -0.53991 D5 -1.67010 -0.00202 -0.00872 -0.00662 -0.01537 -1.68546 D6 1.47314 -0.00203 -0.01403 0.00817 -0.00557 1.46758 D7 -0.90657 -0.00182 -0.00649 -0.00090 -0.00741 -0.91397 D8 1.18592 0.00002 0.00079 0.00199 0.00284 1.18875 D9 -3.03040 -0.00119 -0.00613 0.00385 -0.00226 -3.03266 D10 -3.02248 -0.00096 -0.00212 -0.00341 -0.00580 -3.02827 D11 -0.92999 0.00088 0.00516 -0.00052 0.00444 -0.92555 D12 1.13688 -0.00033 -0.00175 0.00133 -0.00065 1.13623 D13 1.18304 -0.00145 -0.00667 -0.00380 -0.01041 1.17263 D14 -3.00766 0.00039 0.00062 -0.00091 -0.00017 -3.00783 D15 -0.94079 -0.00082 -0.00630 0.00095 -0.00526 -0.94606 D16 3.13889 0.00061 0.00246 0.00908 0.01140 -3.13290 D17 0.03097 0.00055 0.00817 0.00562 0.01410 0.04506 D18 -0.00432 0.00063 0.00756 -0.00524 0.00248 -0.00183 D19 -3.11224 0.00057 0.01327 -0.00869 0.00518 -3.10705 D20 2.94371 0.00320 0.02148 0.02078 0.04107 2.98479 D21 0.91925 0.00075 0.01793 -0.05120 -0.03456 0.88469 D22 -1.19259 0.00308 0.02297 -0.01654 0.00538 -1.18721 D23 -0.23195 0.00342 0.01697 0.02373 0.03921 -0.19274 D24 -2.25642 0.00097 0.01342 -0.04825 -0.03642 -2.29284 D25 1.91493 0.00330 0.01846 -0.01359 0.00352 1.91845 D26 3.12434 0.00041 -0.00787 0.00536 -0.00419 3.12016 D27 -0.00415 -0.00049 -0.00971 -0.00339 -0.01357 -0.01772 D28 0.01807 0.00019 -0.00318 0.00287 -0.00161 0.01646 D29 -3.11042 -0.00072 -0.00502 -0.00587 -0.01100 -3.12142 D30 0.40968 0.00041 -0.00333 -0.05475 -0.06018 0.34950 D31 -2.51082 -0.00535 -0.04044 -0.10410 -0.14467 -2.65550 D32 2.48622 0.00474 0.03116 -0.02480 0.00500 2.49122 D33 -0.43428 -0.00102 -0.00594 -0.07415 -0.07950 -0.51378 D34 -1.76480 0.00189 0.00377 0.00064 0.00243 -1.76236 D35 1.59789 -0.00387 -0.03333 -0.04871 -0.08206 1.51583 D36 0.90325 0.00722 0.04173 0.00163 0.04389 0.94714 D37 -2.26806 0.00327 -0.00489 0.07500 0.07064 -2.19743 D38 -1.20258 -0.00415 -0.01204 -0.02399 -0.03623 -1.23881 D39 1.90929 -0.00810 -0.05866 0.04938 -0.00948 1.89981 D40 3.04640 0.00145 0.02234 -0.05101 -0.02899 3.01740 D41 -0.12492 -0.00250 -0.02428 0.02236 -0.00224 -0.12716 D42 -0.39500 0.00335 0.02060 0.05808 0.07816 -0.31685 D43 2.90790 0.00148 0.00907 0.05794 0.06715 2.97505 D44 2.52492 0.00849 0.05629 0.10337 0.15965 2.68456 D45 -0.45537 0.00663 0.04476 0.10323 0.14864 -0.30672 D46 0.17273 -0.00351 -0.01800 -0.03620 -0.05286 0.11987 D47 -2.96495 -0.00162 -0.00742 -0.00863 -0.01480 -2.97976 D48 -3.13489 -0.00165 -0.00923 -0.02924 -0.03809 3.11020 D49 0.01060 0.00024 0.00135 -0.00167 -0.00003 0.01057 D50 0.02644 0.00002 0.00291 0.00382 0.00697 0.03341 D51 -3.12790 0.00080 0.00428 0.01238 0.01599 -3.11191 D52 -3.11913 -0.00190 -0.00789 -0.02422 -0.03089 3.13316 D53 0.00971 -0.00112 -0.00652 -0.01566 -0.02187 -0.01216 D54 -0.49914 0.00282 0.01597 0.00271 0.01867 -0.48047 D55 -2.62814 -0.00116 -0.00886 0.00656 -0.00234 -2.63048 D56 1.61318 0.00198 0.01139 0.00181 0.01290 1.62608 D57 2.65524 0.00214 0.01484 -0.00565 0.00975 2.66499 D58 0.52624 -0.00184 -0.00998 -0.00180 -0.01126 0.51498 D59 -1.51563 0.00130 0.01026 -0.00655 0.00398 -1.51165 D60 0.93816 0.00048 -0.00031 -0.00547 -0.00579 0.93238 D61 -1.15437 -0.00115 -0.00744 -0.00899 -0.01650 -1.17087 D62 3.06351 0.00095 0.00526 -0.00926 -0.00421 3.05931 D63 3.08270 -0.00014 -0.00381 -0.00389 -0.00764 3.07506 D64 0.99017 -0.00177 -0.01094 -0.00741 -0.01835 0.97181 D65 -1.07514 0.00033 0.00176 -0.00768 -0.00606 -1.08120 D66 -1.15610 0.00047 0.00109 -0.00152 -0.00023 -1.15633 D67 3.03456 -0.00116 -0.00603 -0.00504 -0.01095 3.02361 D68 0.96925 0.00094 0.00666 -0.00532 0.00135 0.97060 Item Value Threshold Converged? Maximum Force 0.113632 0.000450 NO RMS Force 0.014094 0.000300 NO Maximum Displacement 0.476606 0.001800 NO RMS Displacement 0.072035 0.001200 NO Predicted change in Energy=-6.948997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062013 -0.007618 -0.037158 2 6 0 -0.123611 -0.025229 1.476212 3 6 0 1.154160 -0.041660 2.223925 4 6 0 1.060679 -0.070614 3.725205 5 6 0 2.350227 -0.296606 4.424102 6 6 0 3.507486 -0.068214 3.813783 7 6 0 3.539003 0.016226 2.411654 8 6 0 2.371930 0.011038 1.591289 9 6 0 2.468434 0.066335 0.083277 10 6 0 1.252113 -0.604270 -0.579423 11 1 0 1.274663 -1.679234 -0.373254 12 1 0 1.308946 -0.474962 -1.660551 13 1 0 3.398751 -0.401587 -0.250100 14 1 0 2.521695 1.122068 -0.216993 15 1 0 4.508170 0.049703 1.919301 16 1 0 4.429723 -0.088861 4.383048 17 1 0 2.324254 -0.775404 5.399800 18 7 0 0.134100 -1.169521 4.180048 19 8 0 0.461985 -2.145212 3.736621 20 8 0 -0.779975 -0.943451 4.903765 21 1 0 0.649644 0.894409 4.064537 22 8 0 -1.154553 -0.038471 2.137175 23 1 0 -0.937286 -0.543046 -0.406507 24 1 0 -0.162627 1.039792 -0.354968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514725 0.000000 3 C 2.567632 1.480555 0.000000 4 C 3.926803 2.542159 1.504466 0.000000 5 C 5.079887 3.857924 2.517211 1.484070 0.000000 6 C 5.251167 4.318675 2.840159 2.448411 1.328119 7 C 4.354833 3.780411 2.392921 2.806251 2.358176 8 C 2.928527 2.498456 1.373307 2.505922 2.849551 9 C 2.534390 2.944036 2.514230 3.906939 4.357575 10 C 1.541743 2.540382 2.860924 4.341804 5.131839 11 H 2.166555 2.848057 3.072704 4.408040 5.107164 12 H 2.175625 3.477608 3.911632 5.406617 6.175685 13 H 3.489619 3.940664 3.359842 4.623762 4.791512 14 H 2.825611 3.343781 3.030263 4.370124 4.856109 15 H 4.971680 4.653530 3.369055 3.893708 3.324256 16 H 6.302421 5.402462 3.923436 3.432717 2.090251 17 H 5.987009 4.685013 3.463189 2.213056 1.087156 18 N 4.378734 2.947296 2.477703 1.507657 2.394319 19 O 4.368671 3.153839 2.681844 2.159288 2.730464 20 O 5.079761 3.608610 3.425733 2.353478 3.232128 21 H 4.259579 2.853608 2.125703 1.102435 2.107080 22 O 2.433581 1.224699 2.310344 2.725825 4.192869 23 H 1.090506 2.115380 3.397750 4.613686 5.848355 24 H 1.099179 2.118728 3.090979 4.401964 5.562364 6 7 8 9 10 6 C 0.000000 7 C 1.405023 0.000000 8 C 2.497048 1.426564 0.000000 9 C 3.874843 2.563196 1.512108 0.000000 10 C 4.967326 3.815944 2.518847 1.538935 0.000000 11 H 5.011204 3.969576 2.814329 2.163451 1.094788 12 H 5.913321 4.668756 3.455517 2.162950 1.090316 13 H 4.078984 2.697995 2.148333 1.093426 2.181190 14 H 4.316910 3.027803 2.127604 1.098895 2.173347 15 H 2.145772 1.087575 2.161622 2.744410 4.156106 16 H 1.083978 2.165829 3.469641 4.728506 5.915148 17 H 2.101334 3.321341 3.889154 5.384675 6.076996 18 N 3.567459 4.015791 3.619845 4.874422 4.921588 19 O 3.687134 3.986902 3.591623 4.718443 4.650488 20 O 4.509593 5.077910 4.670980 5.899910 5.857455 21 H 3.026018 3.442618 3.140632 4.454675 4.916846 22 O 4.954443 4.701893 3.568827 4.165994 3.673155 23 H 6.147546 5.319021 3.905011 3.494304 2.197070 24 H 5.663558 4.733281 3.357117 2.839394 2.180552 11 12 13 14 15 11 H 0.000000 12 H 1.763116 0.000000 13 H 2.481793 2.522309 0.000000 14 H 3.070309 2.470855 1.758365 0.000000 15 H 4.324419 4.829664 2.478059 3.108022 0.000000 16 H 5.925040 6.812739 4.756759 5.125163 2.468887 17 H 5.936893 7.139305 5.763302 5.931925 4.190962 18 N 4.721573 5.997940 5.556427 5.503268 5.072473 19 O 4.215289 5.712841 5.249644 5.527077 4.948932 20 O 5.710503 6.904587 6.657153 6.433471 6.152875 21 H 5.168005 5.923385 5.277621 4.678451 4.494863 22 O 3.859462 4.547755 5.153980 4.517051 5.667599 23 H 2.486915 2.573484 4.341162 3.843575 5.950944 24 H 3.075587 2.482852 3.843434 2.689124 5.288565 16 17 18 19 20 16 H 0.000000 17 H 2.436827 0.000000 18 N 4.434119 2.537696 0.000000 19 O 4.515462 2.847909 1.120763 0.000000 20 O 5.304944 3.148100 1.187605 2.085406 0.000000 21 H 3.918835 2.715791 2.130478 3.063011 2.475044 22 O 6.019187 4.825960 2.667064 3.099964 2.934845 23 H 7.207698 6.663695 4.751508 4.657296 5.327669 24 H 6.694201 6.526627 5.053264 5.222594 5.654082 21 22 23 24 21 H 0.000000 22 O 2.800020 0.000000 23 H 4.957303 2.602329 0.000000 24 H 4.495880 2.890907 1.762989 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225077 -1.592593 -0.176735 2 6 0 0.745158 -1.357725 -0.398255 3 6 0 0.241980 0.032331 -0.317028 4 6 0 -1.233809 0.232521 -0.530074 5 6 0 -1.724440 1.601653 -0.234739 6 6 0 -0.890200 2.634592 -0.203410 7 6 0 0.488421 2.399507 -0.068403 8 6 0 1.077590 1.100723 -0.101936 9 6 0 2.565058 0.905028 0.086782 10 6 0 2.875986 -0.483312 0.673432 11 1 0 2.491415 -0.537997 1.696992 12 1 0 3.955968 -0.625880 0.719271 13 1 0 2.968931 1.695275 0.725513 14 1 0 3.050700 1.013042 -0.893042 15 1 0 1.141175 3.251053 0.109366 16 1 0 -1.283588 3.642719 -0.140688 17 1 0 -2.758264 1.715548 0.081718 18 7 0 -2.029890 -0.700936 0.346249 19 8 0 -1.714217 -0.574660 1.414197 20 8 0 -2.851523 -1.425144 -0.112935 21 1 0 -1.465096 0.003637 -1.583394 22 8 0 -0.078207 -2.234197 -0.630108 23 1 0 2.335368 -2.576318 0.280784 24 1 0 2.699270 -1.638878 -1.167287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0295474 0.7339966 0.4794425 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 911.7895045782 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.007088 -0.002213 -0.023742 Ang= 2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.059366054 A.U. after 18 cycles NFock= 18 Conv=0.76D-08 -V/T= 2.0079 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 0.003064804 -0.002116773 0.001443134 2 6 -0.016851011 0.000859425 -0.002244181 3 6 0.006076113 0.005787805 0.010221647 4 6 0.016387349 0.018767511 -0.003880941 5 6 -0.039633456 -0.008797909 0.017136018 6 6 0.040519313 0.004059271 -0.013858247 7 6 -0.001117599 0.007904039 -0.005617424 8 6 0.006203754 -0.000940938 -0.000325416 9 6 -0.002275587 -0.001672536 -0.000514841 10 6 -0.001100053 0.003087573 0.004906899 11 1 0.000538063 -0.001405315 -0.000978192 12 1 -0.000665227 -0.000219712 -0.001695999 13 1 0.001354779 -0.000261257 0.000186056 14 1 0.000841987 0.000644109 -0.000618708 15 1 0.000865691 0.000293509 -0.000375450 16 1 0.003433297 -0.003700778 -0.002454060 17 1 -0.001377517 0.010871430 0.006793141 18 7 -0.038264593 0.143519218 0.044806447 19 8 0.055136523 -0.199366558 -0.078735667 20 8 -0.033018336 0.017832541 0.035750178 21 1 -0.001168529 0.001532781 0.000005493 22 8 0.004117053 0.002157710 -0.008503103 23 1 -0.002229019 0.000193904 -0.001362796 24 1 -0.000837798 0.000970949 -0.000083992 ------------------------------------------------------------------- Cartesian Forces: Max 0.199366558 RMS 0.033570724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220842602 RMS 0.020382667 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.21D-02 DEPred=-6.95D-02 R= 3.18D-01 Trust test= 3.18D-01 RLast= 7.54D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00278 0.00490 0.00676 Eigenvalues --- 0.00780 0.01189 0.01257 0.01547 0.01637 Eigenvalues --- 0.02022 0.02499 0.02835 0.03406 0.03443 Eigenvalues --- 0.04443 0.04457 0.05096 0.05630 0.06055 Eigenvalues --- 0.06120 0.06629 0.07912 0.08019 0.09230 Eigenvalues --- 0.09494 0.10501 0.12155 0.15599 0.15841 Eigenvalues --- 0.15984 0.16394 0.19163 0.20204 0.20607 Eigenvalues --- 0.21980 0.22837 0.24291 0.24757 0.24905 Eigenvalues --- 0.25194 0.25519 0.28298 0.28528 0.28885 Eigenvalues --- 0.29277 0.29738 0.30746 0.30938 0.31888 Eigenvalues --- 0.31920 0.31962 0.31992 0.32016 0.32326 Eigenvalues --- 0.33313 0.33447 0.34628 0.34791 0.49629 Eigenvalues --- 0.50957 0.53772 0.56854 0.66485 0.83955 Eigenvalues --- 1.02855 RFO step: Lambda=-4.74466718D-02 EMin= 2.30010183D-03 Quartic linear search produced a step of -0.35332. Iteration 1 RMS(Cart)= 0.05372684 RMS(Int)= 0.01098839 Iteration 2 RMS(Cart)= 0.01175678 RMS(Int)= 0.00060914 Iteration 3 RMS(Cart)= 0.00021149 RMS(Int)= 0.00057161 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00057161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86242 -0.00177 0.00065 -0.00414 -0.00356 2.85886 R2 2.91347 -0.00172 -0.00584 0.00348 -0.00249 2.91099 R3 2.06076 0.00216 0.01007 -0.01134 -0.00127 2.05949 R4 2.07715 0.00103 0.00634 -0.00769 -0.00135 2.07580 R5 2.79784 0.01652 -0.04328 0.06976 0.02645 2.82430 R6 2.31435 -0.00808 -0.00150 -0.00418 -0.00568 2.30867 R7 2.84303 0.00309 0.01530 -0.02039 -0.00496 2.83807 R8 2.59517 0.00921 -0.00714 0.01873 0.01157 2.60675 R9 2.80449 0.00169 0.04869 -0.07874 -0.02995 2.77453 R10 2.84906 0.03818 -0.00071 0.06420 0.06349 2.91254 R11 2.08330 0.00178 -0.00597 0.01095 0.00498 2.08828 R12 2.50978 0.04577 0.09212 -0.05913 0.03307 2.54285 R13 2.05443 0.00134 0.00160 -0.00027 0.00132 2.05575 R14 2.65511 0.00292 -0.02730 0.03626 0.00885 2.66396 R15 2.04842 0.00170 0.00708 -0.00763 -0.00055 2.04787 R16 2.69581 -0.00010 -0.02693 0.03293 0.00583 2.70164 R17 2.05522 0.00095 0.00654 -0.00791 -0.00137 2.05385 R18 2.85747 0.00042 0.00412 -0.00461 -0.00043 2.85704 R19 2.90817 -0.00055 -0.00382 0.00256 -0.00112 2.90704 R20 2.06628 0.00121 0.00910 -0.01143 -0.00233 2.06395 R21 2.07661 0.00083 0.00681 -0.00865 -0.00184 2.07477 R22 2.06885 0.00121 0.00886 -0.01107 -0.00221 2.06664 R23 2.06040 0.00162 0.01062 -0.01298 -0.00237 2.05803 R24 2.11793 0.22084 0.17875 0.08430 0.26304 2.38098 R25 2.24425 0.05059 0.02813 0.00652 0.03465 2.27890 A1 1.96229 0.00163 -0.00666 0.01214 0.00534 1.96764 A2 1.87553 -0.00070 0.00829 -0.01550 -0.00718 1.86836 A3 1.87154 -0.00055 0.00357 -0.01181 -0.00819 1.86335 A4 1.95519 0.00025 -0.00767 0.02386 0.01626 1.97145 A5 1.92314 -0.00031 0.00136 -0.00066 0.00064 1.92378 A6 1.87179 -0.00045 0.00193 -0.01077 -0.00886 1.86293 A7 2.05964 0.00008 0.01922 -0.03010 -0.01104 2.04860 A8 2.18165 -0.00578 -0.02674 0.02879 0.00214 2.18380 A9 2.04184 0.00570 0.00754 0.00130 0.00892 2.05076 A10 2.03817 0.00323 0.00225 0.00343 0.00558 2.04375 A11 2.13201 -0.00492 -0.00799 0.00989 0.00177 2.13378 A12 2.11242 0.00168 0.00576 -0.01389 -0.00802 2.10440 A13 2.00300 0.00106 -0.01559 0.04340 0.02612 2.02912 A14 1.93185 0.00516 -0.00592 0.05031 0.04316 1.97502 A15 1.88964 -0.00351 0.02240 -0.08472 -0.06192 1.82772 A16 1.85559 -0.00090 -0.00984 0.03816 0.02695 1.88254 A17 1.88843 -0.00125 0.00536 -0.03072 -0.02565 1.86278 A18 1.89234 -0.00068 0.00294 -0.01896 -0.01505 1.87728 A19 2.11127 -0.00254 -0.02244 0.03371 0.00831 2.11958 A20 2.05891 0.00014 0.01615 -0.02225 -0.00917 2.04973 A21 2.10479 0.00263 0.00147 0.01057 0.00896 2.11375 A22 2.08113 -0.00488 -0.00482 0.00075 -0.00421 2.07692 A23 2.09062 0.00561 -0.00460 0.02128 0.01669 2.10731 A24 2.10150 -0.00055 0.00876 -0.01883 -0.01008 2.09142 A25 2.15953 0.00003 0.00730 -0.00302 0.00377 2.16330 A26 2.06419 -0.00003 -0.01103 0.01432 0.00321 2.06739 A27 2.05874 0.00001 0.00399 -0.01331 -0.00935 2.04939 A28 2.04955 0.00596 0.02035 -0.01769 0.00245 2.05200 A29 2.11462 -0.00083 -0.00089 -0.00039 -0.00118 2.11345 A30 2.11901 -0.00513 -0.01949 0.01811 -0.00127 2.11774 A31 1.94237 0.00291 0.00329 -0.00313 0.00014 1.94251 A32 1.92060 -0.00183 0.00421 -0.01396 -0.00978 1.91083 A33 1.88676 -0.00032 -0.00018 -0.00167 -0.00187 1.88489 A34 1.93338 0.00043 -0.00991 0.02853 0.01852 1.95190 A35 1.91695 -0.00138 0.00010 -0.00193 -0.00169 1.91526 A36 1.86146 0.00003 0.00264 -0.00880 -0.00618 1.85528 A37 1.93219 0.00115 -0.01040 0.01755 0.00714 1.93933 A38 1.90849 0.00061 0.00134 0.00544 0.00674 1.91523 A39 1.92548 -0.00124 0.00189 -0.00571 -0.00383 1.92164 A40 1.90762 0.00003 0.00161 0.00007 0.00165 1.90927 A41 1.91146 -0.00030 0.00595 -0.01069 -0.00473 1.90674 A42 1.87770 -0.00027 -0.00013 -0.00733 -0.00741 1.87029 A43 1.91280 0.02751 0.04396 -0.01617 0.02721 1.94001 A44 2.11546 -0.02443 -0.00316 -0.04305 -0.04679 2.06867 A45 2.25492 -0.00309 -0.04095 0.05906 0.01752 2.27245 D1 0.43092 -0.00027 0.00539 -0.01448 -0.00916 0.42176 D2 -2.69922 -0.00076 0.00193 -0.01377 -0.01209 -2.71131 D3 2.59023 0.00062 -0.00287 0.01267 0.00985 2.60008 D4 -0.53991 0.00013 -0.00633 0.01338 0.00692 -0.53299 D5 -1.68546 -0.00052 0.00543 -0.01318 -0.00771 -1.69317 D6 1.46758 -0.00101 0.00197 -0.01247 -0.01063 1.45694 D7 -0.91397 -0.00082 0.00262 -0.00715 -0.00449 -0.91846 D8 1.18875 0.00032 -0.00100 0.00752 0.00657 1.19532 D9 -3.03266 -0.00038 0.00080 -0.00153 -0.00070 -3.03336 D10 -3.02827 -0.00128 0.00205 -0.01309 -0.01104 -3.03932 D11 -0.92555 -0.00013 -0.00157 0.00158 0.00001 -0.92553 D12 1.13623 -0.00083 0.00023 -0.00748 -0.00725 1.12897 D13 1.17263 -0.00066 0.00368 -0.01456 -0.01092 1.16171 D14 -3.00783 0.00049 0.00006 0.00010 0.00014 -3.00769 D15 -0.94606 -0.00021 0.00186 -0.00895 -0.00713 -0.95319 D16 -3.13290 0.00068 -0.00403 0.01288 0.00852 -3.12438 D17 0.04506 0.00093 -0.00498 0.03079 0.02568 0.07075 D18 -0.00183 0.00105 -0.00088 0.01243 0.01118 0.00935 D19 -3.10705 0.00131 -0.00183 0.03034 0.02835 -3.07871 D20 2.98479 0.00296 -0.01451 0.08708 0.07351 3.05830 D21 0.88469 -0.00050 0.01221 -0.03156 -0.01966 0.86503 D22 -1.18721 -0.00053 -0.00190 0.01398 0.01279 -1.17442 D23 -0.19274 0.00257 -0.01385 0.06991 0.05686 -0.13588 D24 -2.29284 -0.00090 0.01287 -0.04874 -0.03631 -2.32914 D25 1.91845 -0.00093 -0.00124 -0.00319 -0.00386 1.91459 D26 3.12016 -0.00182 0.00148 -0.02959 -0.02751 3.09264 D27 -0.01772 -0.00141 0.00480 -0.03855 -0.03349 -0.05121 D28 0.01646 -0.00158 0.00057 -0.01130 -0.01005 0.00641 D29 -3.12142 -0.00117 0.00388 -0.02027 -0.01603 -3.13745 D30 0.34950 -0.00539 0.02126 -0.13715 -0.11605 0.23345 D31 -2.65550 -0.00754 0.05112 -0.32008 -0.26897 -2.92447 D32 2.49122 0.00121 -0.00177 -0.01690 -0.01854 2.47268 D33 -0.51378 -0.00094 0.02809 -0.19983 -0.17146 -0.68524 D34 -1.76236 -0.00065 -0.00086 -0.03442 -0.03522 -1.79759 D35 1.51583 -0.00280 0.02899 -0.21735 -0.18815 1.32768 D36 0.94714 0.00352 -0.01551 0.08388 0.06901 1.01615 D37 -2.19743 -0.00197 -0.02496 0.03433 0.01005 -2.18738 D38 -1.23881 -0.00041 0.01280 -0.02686 -0.01483 -1.25363 D39 1.89981 -0.00590 0.00335 -0.07641 -0.07379 1.82602 D40 3.01740 0.00185 0.01024 -0.00152 0.00880 3.02621 D41 -0.12716 -0.00365 0.00079 -0.05106 -0.05017 -0.17733 D42 -0.31685 0.00440 -0.02761 0.15271 0.12460 -0.19224 D43 2.97505 0.00308 -0.02373 0.13026 0.10613 3.08117 D44 2.68456 0.00640 -0.05641 0.33795 0.28171 2.96627 D45 -0.30672 0.00508 -0.05252 0.31550 0.26323 -0.04349 D46 0.11987 -0.00157 0.01868 -0.08898 -0.07033 0.04954 D47 -2.97976 -0.00173 0.00523 -0.03099 -0.02539 -3.00515 D48 3.11020 0.00029 0.01346 -0.06285 -0.04967 3.06053 D49 0.01057 0.00013 0.00001 -0.00486 -0.00473 0.00584 D50 0.03341 -0.00052 -0.00246 0.01248 0.01055 0.04396 D51 -3.11191 -0.00093 -0.00565 0.02143 0.01655 -3.09536 D52 3.13316 -0.00036 0.01091 -0.04472 -0.03368 3.09948 D53 -0.01216 -0.00076 0.00773 -0.03578 -0.02768 -0.03984 D54 -0.48047 0.00111 -0.00660 0.03164 0.02488 -0.45559 D55 -2.63048 -0.00016 0.00083 0.00721 0.00806 -2.62242 D56 1.62608 0.00098 -0.00456 0.02626 0.02167 1.64775 D57 2.66499 0.00152 -0.00345 0.02240 0.01866 2.68365 D58 0.51498 0.00025 0.00398 -0.00203 0.00184 0.51682 D59 -1.51165 0.00138 -0.00141 0.01702 0.01546 -1.49619 D60 0.93238 0.00118 0.00205 -0.00692 -0.00490 0.92747 D61 -1.17087 -0.00031 0.00583 -0.02476 -0.01893 -1.18980 D62 3.05931 0.00017 0.00149 -0.00973 -0.00821 3.05109 D63 3.07506 0.00118 0.00270 -0.00683 -0.00417 3.07088 D64 0.97181 -0.00031 0.00648 -0.02467 -0.01820 0.95361 D65 -1.08120 0.00017 0.00214 -0.00964 -0.00748 -1.08868 D66 -1.15633 0.00063 0.00008 -0.00158 -0.00156 -1.15789 D67 3.02361 -0.00087 0.00387 -0.01943 -0.01559 3.00802 D68 0.97060 -0.00038 -0.00048 -0.00439 -0.00487 0.96573 Item Value Threshold Converged? Maximum Force 0.220843 0.000450 NO RMS Force 0.020383 0.000300 NO Maximum Displacement 0.466362 0.001800 NO RMS Displacement 0.063697 0.001200 NO Predicted change in Energy=-4.689747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060548 0.007599 -0.049757 2 6 0 -0.137269 -0.028224 1.460715 3 6 0 1.153141 -0.069452 2.213597 4 6 0 1.069407 -0.127873 3.711964 5 6 0 2.342250 -0.277144 4.428385 6 6 0 3.522343 -0.091888 3.808907 7 6 0 3.546486 0.019940 2.403850 8 6 0 2.376947 0.007066 1.581716 9 6 0 2.474656 0.071796 0.074386 10 6 0 1.253772 -0.584002 -0.593346 11 1 0 1.276223 -1.662249 -0.412024 12 1 0 1.312431 -0.438113 -1.670998 13 1 0 3.410827 -0.387800 -0.250030 14 1 0 2.533225 1.128816 -0.216661 15 1 0 4.510570 0.039685 1.902459 16 1 0 4.452973 -0.150163 4.361092 17 1 0 2.295887 -0.528616 5.485762 18 7 0 0.108360 -1.218917 4.223304 19 8 0 0.450589 -2.357804 3.807000 20 8 0 -0.776369 -0.899465 4.977960 21 1 0 0.650545 0.850901 4.008176 22 8 0 -1.170842 -0.034591 2.112041 23 1 0 -0.945371 -0.504853 -0.426881 24 1 0 -0.154336 1.060962 -0.346830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512843 0.000000 3 C 2.569387 1.494553 0.000000 4 C 3.930100 2.556192 1.501841 0.000000 5 C 5.090016 3.875182 2.522380 1.468220 0.000000 6 C 5.266525 4.348657 2.856332 2.455115 1.345620 7 C 4.362457 3.802877 2.402558 2.805162 2.374276 8 C 2.933102 2.517373 1.379430 2.503163 2.861032 9 C 2.539053 2.958726 2.518447 3.904685 4.369966 10 C 1.540427 2.542253 2.855489 4.333329 5.147498 11 H 2.169466 2.859221 3.073440 4.405037 5.146308 12 H 2.170750 3.475236 3.905299 5.397369 6.187804 13 H 3.499556 3.955367 3.356777 4.609469 4.800174 14 H 2.830662 3.359148 3.040828 4.376771 4.856918 15 H 4.970644 4.669278 3.373581 3.891528 3.343994 16 H 6.312871 5.431148 3.937910 3.445343 2.115610 17 H 6.040056 4.729867 3.496250 2.193447 1.087857 18 N 4.448810 3.018274 2.540031 1.541252 2.432953 19 O 4.553126 3.358210 2.875598 2.316152 2.879869 20 O 5.158789 3.679473 3.471835 2.367486 3.227244 21 H 4.205191 2.807680 2.078501 1.105072 2.076277 22 O 2.430617 1.221695 2.326463 2.754482 4.214985 23 H 1.089836 2.107895 3.400802 4.618601 5.868041 24 H 1.098464 2.110412 3.089194 4.402804 5.552130 6 7 8 9 10 6 C 0.000000 7 C 1.409707 0.000000 8 C 2.506412 1.429647 0.000000 9 C 3.882151 2.564744 1.511881 0.000000 10 C 4.976789 3.821580 2.518290 1.538342 0.000000 11 H 5.032628 3.989110 2.823686 2.163272 1.093617 12 H 5.918864 4.669604 3.451309 2.158040 1.089063 13 H 4.071238 2.688445 2.140122 1.092196 2.193000 14 H 4.321304 3.020494 2.125302 1.097921 2.170862 15 H 2.151383 1.086849 2.157844 2.736390 4.150273 16 H 1.083686 2.163666 3.472684 4.726400 5.913507 17 H 2.122914 3.370918 3.941459 5.447517 6.168033 18 N 3.619005 4.082388 3.691545 4.947607 4.991513 19 O 3.817074 4.148141 3.775626 4.892056 4.811914 20 O 4.527449 5.114531 4.722253 5.963016 5.938050 21 H 3.029156 3.413332 3.095194 4.405575 4.857658 22 O 4.990854 4.726660 3.587449 4.177680 3.674197 23 H 6.170325 5.335281 3.915906 3.504337 2.206854 24 H 5.667203 4.727161 3.352221 2.840329 2.179322 11 12 13 14 15 11 H 0.000000 12 H 1.756370 0.000000 13 H 2.491385 2.534748 0.000000 14 H 3.067290 2.461850 1.752547 0.000000 15 H 4.326016 4.819334 2.454667 3.096251 0.000000 16 H 5.929652 6.806763 4.733391 5.126114 2.466624 17 H 6.091692 7.224582 5.844847 5.943150 4.250629 18 N 4.800699 6.066485 5.622078 5.577196 5.133211 19 O 4.354954 5.868258 5.394759 5.716970 5.085143 20 O 5.817809 6.984596 6.717611 6.484708 6.188089 21 H 5.123042 5.861115 5.223587 4.633678 4.471232 22 O 3.874054 4.543221 5.166801 4.527305 5.685762 23 H 2.505048 2.578751 4.361358 3.848858 5.957319 24 H 3.076788 2.480333 3.849503 2.691568 5.278604 16 17 18 19 20 16 H 0.000000 17 H 2.461935 0.000000 18 N 4.476258 2.618319 0.000000 19 O 4.604321 3.093429 1.259958 0.000000 20 O 5.318646 3.135945 1.205944 2.236812 0.000000 21 H 3.947802 2.606430 2.150439 3.221218 2.457712 22 O 6.057961 4.862537 2.737959 3.301400 3.019455 23 H 7.224445 6.742823 4.821250 4.827823 5.421862 24 H 6.697660 6.522996 5.113999 5.413705 5.708204 21 22 23 24 21 H 0.000000 22 O 2.774324 0.000000 23 H 4.904564 2.591931 0.000000 24 H 4.433739 2.877424 1.756110 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235415 -1.612532 -0.177234 2 6 0 0.757591 -1.379323 -0.401606 3 6 0 0.260540 0.026512 -0.300323 4 6 0 -1.211178 0.247962 -0.501656 5 6 0 -1.696755 1.617524 -0.291452 6 6 0 -0.847425 2.657340 -0.201369 7 6 0 0.533464 2.402958 -0.076036 8 6 0 1.109259 1.094539 -0.095820 9 6 0 2.593385 0.885510 0.102830 10 6 0 2.889019 -0.510395 0.677760 11 1 0 2.513970 -0.567560 1.703464 12 1 0 3.966895 -0.659973 0.720965 13 1 0 2.991148 1.679375 0.738797 14 1 0 3.085126 0.996534 -0.872513 15 1 0 1.197869 3.239202 0.125219 16 1 0 -1.220188 3.670033 -0.101985 17 1 0 -2.772819 1.763477 -0.226520 18 7 0 -2.087579 -0.698939 0.341408 19 8 0 -1.838943 -0.574987 1.570355 20 8 0 -2.917441 -1.369127 -0.221156 21 1 0 -1.388383 0.007416 -1.565573 22 8 0 -0.061662 -2.250762 -0.650522 23 1 0 2.339608 -2.606173 0.258154 24 1 0 2.704299 -1.651315 -1.169840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0067624 0.7058522 0.4697298 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 898.7429572022 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 4.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.000746 0.004972 0.005927 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.087547294 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0092 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 0.002495135 0.000166161 0.002756955 2 6 -0.008626064 -0.003027068 -0.000537515 3 6 0.005169154 -0.001528179 0.008171173 4 6 0.001102823 0.004341731 -0.011486087 5 6 -0.015899138 -0.001071553 0.017537286 6 6 0.020795193 -0.001139088 -0.011410036 7 6 -0.004078248 -0.003374126 -0.004889882 8 6 0.003911368 0.001639215 0.003563623 9 6 -0.003276102 0.001101290 0.001978692 10 6 -0.000276389 0.001742556 0.003196832 11 1 0.000112261 -0.002052466 -0.000080573 12 1 -0.000697813 0.000058363 -0.002721502 13 1 0.001020811 -0.001736509 -0.001305626 14 1 0.000698380 0.001473895 -0.000972311 15 1 0.001533566 0.002502388 -0.000004410 16 1 0.001524735 0.000762859 -0.000112806 17 1 -0.000387850 0.002547612 0.000916924 18 7 0.011135023 -0.031413388 -0.014888269 19 8 -0.016673009 0.033717276 0.015529798 20 8 0.002343798 -0.005918557 -0.000113833 21 1 -0.003806526 -0.001390484 0.003363122 22 8 0.003934299 0.002082352 -0.005182956 23 1 -0.001594624 -0.001109132 -0.002488865 24 1 -0.000460782 0.001624851 -0.000819734 ------------------------------------------------------------------- Cartesian Forces: Max 0.033717276 RMS 0.008113924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040137472 RMS 0.004449673 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.82D-02 DEPred=-4.69D-02 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 8.4853D-01 2.0354D+00 Trust test= 6.01D-01 RLast= 6.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00289 0.00407 0.00673 Eigenvalues --- 0.00771 0.01172 0.01247 0.01547 0.01613 Eigenvalues --- 0.02017 0.02505 0.02844 0.03383 0.03407 Eigenvalues --- 0.03949 0.04396 0.05050 0.05581 0.06017 Eigenvalues --- 0.06156 0.06599 0.07971 0.08090 0.09281 Eigenvalues --- 0.09591 0.10550 0.12201 0.15787 0.15956 Eigenvalues --- 0.15983 0.17167 0.19199 0.20648 0.20799 Eigenvalues --- 0.22154 0.22844 0.24350 0.24771 0.24903 Eigenvalues --- 0.25135 0.25517 0.28346 0.28522 0.28870 Eigenvalues --- 0.29291 0.29743 0.30488 0.30846 0.31888 Eigenvalues --- 0.31919 0.31962 0.31992 0.32016 0.32277 Eigenvalues --- 0.33313 0.33442 0.34627 0.34786 0.49815 Eigenvalues --- 0.51051 0.54344 0.57026 0.77966 0.95609 Eigenvalues --- 1.02729 RFO step: Lambda=-6.59448016D-03 EMin= 2.29909141D-03 Quartic linear search produced a step of -0.14441. Iteration 1 RMS(Cart)= 0.03988334 RMS(Int)= 0.00182935 Iteration 2 RMS(Cart)= 0.00192451 RMS(Int)= 0.00041850 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00041849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85886 -0.00064 0.00051 -0.00209 -0.00155 2.85731 R2 2.91099 -0.00233 0.00036 -0.00931 -0.00898 2.90200 R3 2.05949 0.00268 0.00018 0.00777 0.00796 2.06745 R4 2.07580 0.00182 0.00019 0.00508 0.00527 2.08107 R5 2.82430 0.00811 -0.00382 0.01864 0.01491 2.83921 R6 2.30867 -0.00610 0.00082 -0.00565 -0.00483 2.30384 R7 2.83807 -0.00142 0.00072 -0.00148 -0.00095 2.83712 R8 2.60675 0.00292 -0.00167 0.00763 0.00562 2.61236 R9 2.77453 0.00695 0.00433 0.02616 0.03072 2.80526 R10 2.91254 0.00473 -0.00917 0.02677 0.01760 2.93015 R11 2.08828 0.00111 -0.00072 0.00308 0.00236 2.09064 R12 2.54285 0.02404 -0.00478 0.09118 0.08681 2.62966 R13 2.05575 0.00032 -0.00019 0.00120 0.00101 2.05676 R14 2.66396 0.00078 -0.00128 0.00115 0.00003 2.66399 R15 2.04787 0.00121 0.00008 0.00352 0.00360 2.05147 R16 2.70164 -0.00335 -0.00084 -0.00508 -0.00614 2.69551 R17 2.05385 0.00141 0.00020 0.00393 0.00413 2.05798 R18 2.85704 0.00103 0.00006 0.00340 0.00344 2.86048 R19 2.90704 -0.00048 0.00016 -0.00329 -0.00325 2.90380 R20 2.06395 0.00199 0.00034 0.00565 0.00599 2.06994 R21 2.07477 0.00171 0.00027 0.00479 0.00506 2.07983 R22 2.06664 0.00201 0.00032 0.00572 0.00604 2.07268 R23 2.05803 0.00266 0.00034 0.00759 0.00793 2.06596 R24 2.38098 -0.04014 -0.03799 -0.00997 -0.04795 2.33302 R25 2.27890 -0.00336 -0.00500 0.00590 0.00089 2.27980 A1 1.96764 0.00042 -0.00077 -0.00275 -0.00358 1.96406 A2 1.86836 0.00085 0.00104 0.00906 0.01017 1.87853 A3 1.86335 0.00004 0.00118 0.00393 0.00508 1.86843 A4 1.97145 -0.00098 -0.00235 -0.00558 -0.00803 1.96342 A5 1.92378 -0.00017 -0.00009 0.00011 0.00015 1.92393 A6 1.86293 -0.00012 0.00128 -0.00420 -0.00296 1.85997 A7 2.04860 0.00116 0.00159 0.00434 0.00566 2.05426 A8 2.18380 -0.00328 -0.00031 -0.01617 -0.01690 2.16690 A9 2.05076 0.00213 -0.00129 0.01220 0.01045 2.06121 A10 2.04375 0.00119 -0.00081 0.00531 0.00448 2.04823 A11 2.13378 -0.00325 -0.00026 -0.01052 -0.01057 2.12322 A12 2.10440 0.00204 0.00116 0.00494 0.00593 2.11033 A13 2.02912 -0.00048 -0.00377 0.00627 0.00320 2.03232 A14 1.97502 0.00012 -0.00623 0.00312 -0.00309 1.97193 A15 1.82772 0.00174 0.00894 0.02012 0.02893 1.85665 A16 1.88254 0.00095 -0.00389 0.00009 -0.00357 1.87897 A17 1.86278 -0.00021 0.00370 -0.00540 -0.00221 1.86057 A18 1.87728 -0.00237 0.00217 -0.02754 -0.02543 1.85185 A19 2.11958 -0.00354 -0.00120 -0.01153 -0.01380 2.10578 A20 2.04973 0.00143 0.00132 0.00448 0.00307 2.05280 A21 2.11375 0.00211 -0.00129 0.00867 0.00461 2.11836 A22 2.07692 -0.00205 0.00061 -0.00608 -0.00491 2.07201 A23 2.10731 0.00207 -0.00241 0.01191 0.00839 2.11570 A24 2.09142 0.00012 0.00146 0.00167 0.00199 2.09341 A25 2.16330 0.00042 -0.00054 0.00351 0.00292 2.16622 A26 2.06739 -0.00077 -0.00046 -0.00353 -0.00473 2.06267 A27 2.04939 0.00048 0.00135 0.00405 0.00467 2.05406 A28 2.05200 0.00380 -0.00035 0.01529 0.01477 2.06678 A29 2.11345 -0.00071 0.00017 -0.00293 -0.00266 2.11079 A30 2.11774 -0.00308 0.00018 -0.01235 -0.01211 2.10562 A31 1.94251 0.00224 -0.00002 0.00656 0.00640 1.94891 A32 1.91083 -0.00047 0.00141 -0.00046 0.00105 1.91188 A33 1.88489 -0.00010 0.00027 0.00500 0.00523 1.89013 A34 1.95190 -0.00156 -0.00267 -0.01117 -0.01387 1.93803 A35 1.91526 -0.00053 0.00024 0.00168 0.00196 1.91722 A36 1.85528 0.00036 0.00089 -0.00144 -0.00058 1.85470 A37 1.93933 -0.00012 -0.00103 -0.00465 -0.00557 1.93376 A38 1.91523 0.00048 -0.00097 0.00309 0.00207 1.91729 A39 1.92164 -0.00079 0.00055 -0.00430 -0.00374 1.91791 A40 1.90927 0.00020 -0.00024 0.00423 0.00393 1.91320 A41 1.90674 0.00043 0.00068 0.00422 0.00489 1.91163 A42 1.87029 -0.00021 0.00107 -0.00244 -0.00137 1.86892 A43 1.94001 0.00679 -0.00393 0.03515 0.03093 1.97094 A44 2.06867 0.00219 0.00676 -0.00494 0.00152 2.07019 A45 2.27245 -0.00897 -0.00253 -0.03405 -0.03688 2.23556 D1 0.42176 0.00044 0.00132 0.01827 0.01965 0.44141 D2 -2.71131 -0.00068 0.00175 -0.03554 -0.03343 -2.74474 D3 2.60008 0.00009 -0.00142 0.01590 0.01439 2.61447 D4 -0.53299 -0.00104 -0.00100 -0.03791 -0.03869 -0.57168 D5 -1.69317 0.00037 0.00111 0.01716 0.01822 -1.67495 D6 1.45694 -0.00076 0.00154 -0.03665 -0.03486 1.42208 D7 -0.91846 -0.00022 0.00065 -0.01412 -0.01341 -0.93187 D8 1.19532 0.00027 -0.00095 -0.00978 -0.01074 1.18458 D9 -3.03336 -0.00016 0.00010 -0.01347 -0.01340 -3.04676 D10 -3.03932 -0.00092 0.00159 -0.01982 -0.01812 -3.05743 D11 -0.92553 -0.00043 -0.00000 -0.01548 -0.01545 -0.94098 D12 1.12897 -0.00086 0.00105 -0.01917 -0.01811 1.11086 D13 1.16171 -0.00000 0.00158 -0.01088 -0.00921 1.15250 D14 -3.00769 0.00049 -0.00002 -0.00654 -0.00655 -3.01424 D15 -0.95319 0.00006 0.00103 -0.01023 -0.00921 -0.96239 D16 -3.12438 -0.00043 -0.00123 -0.01771 -0.01907 3.13974 D17 0.07075 -0.00022 -0.00371 -0.01218 -0.01602 0.05472 D18 0.00935 0.00058 -0.00161 0.03177 0.03059 0.03994 D19 -3.07871 0.00079 -0.00409 0.03730 0.03364 -3.04507 D20 3.05830 0.00041 -0.01062 0.04168 0.03115 3.08944 D21 0.86503 -0.00063 0.00284 0.03319 0.03622 0.90126 D22 -1.17442 0.00109 -0.00185 0.05237 0.05075 -1.12367 D23 -0.13588 0.00003 -0.00821 0.03575 0.02759 -0.10829 D24 -2.32914 -0.00101 0.00524 0.02725 0.03267 -2.29647 D25 1.91459 0.00072 0.00056 0.04643 0.04719 1.96179 D26 3.09264 0.00007 0.00397 -0.00062 0.00350 3.09614 D27 -0.05121 0.00004 0.00484 0.00248 0.00744 -0.04377 D28 0.00641 0.00032 0.00145 0.00511 0.00672 0.01313 D29 -3.13745 0.00029 0.00232 0.00821 0.01066 -3.12679 D30 0.23345 -0.00148 0.01676 -0.06961 -0.05244 0.18102 D31 -2.92447 -0.00110 0.03884 0.04325 0.08203 -2.84244 D32 2.47268 -0.00086 0.00268 -0.06024 -0.05727 2.41541 D33 -0.68524 -0.00048 0.02476 0.05262 0.07720 -0.60804 D34 -1.79759 -0.00325 0.00509 -0.09476 -0.08934 -1.88693 D35 1.32768 -0.00287 0.02717 0.01810 0.04512 1.37280 D36 1.01615 -0.00120 -0.00997 -0.09329 -0.10319 0.91297 D37 -2.18738 -0.00150 -0.00145 -0.15227 -0.15363 -2.34101 D38 -1.25363 -0.00145 0.00214 -0.10419 -0.10212 -1.35575 D39 1.82602 -0.00175 0.01066 -0.16317 -0.15256 1.67346 D40 3.02621 -0.00049 -0.00127 -0.08416 -0.08546 2.94075 D41 -0.17733 -0.00079 0.00724 -0.14314 -0.13590 -0.31323 D42 -0.19224 0.00121 -0.01799 0.05493 0.03693 -0.15532 D43 3.08117 0.00005 -0.01533 -0.01039 -0.02595 3.05523 D44 2.96627 0.00083 -0.04068 -0.06201 -0.10262 2.86365 D45 -0.04349 -0.00034 -0.03801 -0.12733 -0.16550 -0.20899 D46 0.04954 0.00003 0.01016 -0.00580 0.00407 0.05361 D47 -3.00515 -0.00179 0.00367 -0.06225 -0.05866 -3.06381 D48 3.06053 0.00134 0.00717 0.05972 0.06662 3.12715 D49 0.00584 -0.00049 0.00068 0.00326 0.00389 0.00973 D50 0.04396 -0.00062 -0.00152 -0.02358 -0.02524 0.01872 D51 -3.09536 -0.00060 -0.00239 -0.02670 -0.02918 -3.12455 D52 3.09948 0.00113 0.00486 0.03199 0.03677 3.13625 D53 -0.03984 0.00115 0.00400 0.02887 0.03283 -0.00702 D54 -0.45559 -0.00004 -0.00359 -0.00007 -0.00372 -0.45931 D55 -2.62242 0.00073 -0.00116 0.00998 0.00882 -2.61360 D56 1.64775 0.00060 -0.00313 0.00920 0.00608 1.65383 D57 2.68365 -0.00006 -0.00270 0.00318 0.00034 2.68400 D58 0.51682 0.00071 -0.00027 0.01323 0.01288 0.52970 D59 -1.49619 0.00058 -0.00223 0.01245 0.01014 -1.48605 D60 0.92747 0.00100 0.00071 0.00855 0.00919 0.93666 D61 -1.18980 0.00034 0.00273 0.00487 0.00760 -1.18220 D62 3.05109 0.00023 0.00119 0.00298 0.00416 3.05525 D63 3.07088 0.00090 0.00060 0.00467 0.00518 3.07606 D64 0.95361 0.00024 0.00263 0.00099 0.00359 0.95720 D65 -1.08868 0.00013 0.00108 -0.00091 0.00015 -1.08853 D66 -1.15789 0.00004 0.00023 -0.00292 -0.00275 -1.16065 D67 3.00802 -0.00062 0.00225 -0.00660 -0.00434 3.00367 D68 0.96573 -0.00073 0.00070 -0.00850 -0.00778 0.95794 Item Value Threshold Converged? Maximum Force 0.040137 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.217100 0.001800 NO RMS Displacement 0.039675 0.001200 NO Predicted change in Energy=-3.839772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051355 0.019634 -0.062641 2 6 0 -0.139720 -0.028759 1.446022 3 6 0 1.147283 -0.074148 2.219912 4 6 0 1.050546 -0.119566 3.717444 5 6 0 2.331238 -0.233181 4.459464 6 6 0 3.548037 -0.077633 3.802471 7 6 0 3.552765 -0.000057 2.394891 8 6 0 2.375675 -0.007901 1.589275 9 6 0 2.473200 0.057116 0.080119 10 6 0 1.253835 -0.589319 -0.595512 11 1 0 1.262006 -1.670817 -0.413044 12 1 0 1.316679 -0.445724 -1.677476 13 1 0 3.403250 -0.419620 -0.247829 14 1 0 2.547682 1.114491 -0.216068 15 1 0 4.514224 0.047253 1.885619 16 1 0 4.486480 -0.079688 4.348206 17 1 0 2.285348 -0.551234 5.499334 18 7 0 0.109229 -1.240214 4.229625 19 8 0 0.381739 -2.349084 3.760220 20 8 0 -0.690252 -0.973527 5.092845 21 1 0 0.588202 0.835905 4.029307 22 8 0 -1.185058 0.011698 2.072064 23 1 0 -0.939551 -0.478314 -0.462758 24 1 0 -0.125590 1.078302 -0.356704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512023 0.000000 3 C 2.579840 1.502446 0.000000 4 C 3.939874 2.565997 1.501341 0.000000 5 C 5.117626 3.902340 2.538235 1.484477 0.000000 6 C 5.282441 4.376620 2.875435 2.499290 1.391558 7 C 4.362285 3.812561 2.412975 2.832759 2.410173 8 C 2.935994 2.519558 1.382403 2.509490 2.879359 9 C 2.528866 2.949647 2.520714 3.909641 4.391251 10 C 1.535674 2.534578 2.864152 4.343223 5.180773 11 H 2.169176 2.849090 3.081391 4.417242 5.191472 12 H 2.166971 3.471483 3.918723 5.411318 6.223868 13 H 3.487339 3.946460 3.361322 4.620459 4.831416 14 H 2.824402 3.360312 3.050898 4.385981 4.870695 15 H 4.963969 4.675277 3.385673 3.921795 3.386554 16 H 6.329090 5.461410 3.959786 3.493579 2.163564 17 H 6.059838 4.752186 3.503914 2.210476 1.088390 18 N 4.476221 3.045988 2.544841 1.550567 2.450360 19 O 4.518038 3.318334 2.852007 2.328064 2.960833 20 O 5.289007 3.807228 3.526919 2.377257 3.174694 21 H 4.221300 2.819730 2.101114 1.106321 2.089534 22 O 2.417088 1.219138 2.338599 2.778927 4.257227 23 H 1.094046 2.117845 3.422709 4.643627 5.914931 24 H 1.101254 2.115562 3.096335 4.406457 5.563404 6 7 8 9 10 6 C 0.000000 7 C 1.409724 0.000000 8 C 2.505501 1.426400 0.000000 9 C 3.876769 2.554779 1.513701 0.000000 10 C 4.986727 3.817698 2.523860 1.536622 0.000000 11 H 5.053191 3.990427 2.831048 2.167015 1.096814 12 H 5.928260 4.667212 3.461910 2.163222 1.093259 13 H 4.067291 2.679992 2.144848 1.095363 2.183957 14 H 4.309354 3.011564 2.132748 1.100598 2.172784 15 H 2.150218 1.089036 2.159688 2.725014 4.146248 16 H 1.085590 2.166473 3.474529 4.721078 5.928749 17 H 2.167493 3.398192 3.948662 5.456489 6.181635 18 N 3.655059 4.094163 3.691452 4.948719 5.001573 19 O 3.897014 4.175818 3.764296 4.868999 4.778046 20 O 4.520042 5.121502 4.754718 6.016400 6.023661 21 H 3.105903 3.486944 3.140195 4.444751 4.885006 22 O 5.040286 4.748823 3.593368 4.165665 3.664066 23 H 6.204125 5.345632 3.927194 3.496894 2.200201 24 H 5.668374 4.718519 3.350074 2.826189 2.177338 11 12 13 14 15 11 H 0.000000 12 H 1.761428 0.000000 13 H 2.485502 2.529496 0.000000 14 H 3.074038 2.466851 1.756844 0.000000 15 H 4.337342 4.812791 2.450272 3.069750 0.000000 16 H 5.966441 6.818391 4.734182 5.100745 2.466013 17 H 6.103843 7.242655 5.856357 5.958966 4.287775 18 N 4.802987 6.081364 5.618856 5.590606 5.153243 19 O 4.318686 5.836560 5.377436 5.700748 5.131665 20 O 5.883225 7.081213 6.751768 6.559618 6.197972 21 H 5.145109 5.894117 5.272071 4.684056 4.542138 22 O 3.872305 4.530670 5.159507 4.514981 5.702442 23 H 2.504274 2.562650 4.348512 3.841703 5.961103 24 H 3.079976 2.479362 3.835145 2.677214 5.255372 16 17 18 19 20 16 H 0.000000 17 H 2.528327 0.000000 18 N 4.530034 2.611962 0.000000 19 O 4.727027 3.143327 1.234583 0.000000 20 O 5.305845 3.032780 1.206416 2.194814 0.000000 21 H 4.017036 2.639212 2.140050 3.202997 2.457560 22 O 6.111917 4.909867 2.810255 3.298184 3.215683 23 H 7.262650 6.778777 4.868150 4.804074 5.583198 24 H 6.689417 6.539204 5.144421 5.380838 5.850335 21 22 23 24 21 H 0.000000 22 O 2.766689 0.000000 23 H 4.923398 2.593397 0.000000 24 H 4.450320 2.856402 1.759782 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270747 -1.582047 -0.195207 2 6 0 0.788144 -1.375287 -0.408173 3 6 0 0.255448 0.025270 -0.298547 4 6 0 -1.217291 0.222025 -0.513841 5 6 0 -1.733167 1.602238 -0.333408 6 6 0 -0.857202 2.674726 -0.195964 7 6 0 0.518671 2.409923 -0.040484 8 6 0 1.091092 1.103918 -0.076606 9 6 0 2.578903 0.907900 0.121597 10 6 0 2.897740 -0.487467 0.680617 11 1 0 2.518559 -0.568612 1.706598 12 1 0 3.981486 -0.623659 0.727086 13 1 0 2.967571 1.693157 0.778962 14 1 0 3.077810 1.044216 -0.849910 15 1 0 1.187019 3.250551 0.140223 16 1 0 -1.221825 3.695891 -0.143259 17 1 0 -2.806230 1.726414 -0.200332 18 7 0 -2.087655 -0.722664 0.354656 19 8 0 -1.796010 -0.678597 1.553487 20 8 0 -3.010615 -1.299277 -0.166019 21 1 0 -1.418659 -0.055738 -1.565622 22 8 0 0.008929 -2.264309 -0.706100 23 1 0 2.408941 -2.583379 0.223330 24 1 0 2.741980 -1.589921 -1.190515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0042578 0.6950469 0.4650719 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 895.6128527783 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.004373 -0.000915 -0.004106 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.090137002 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0094 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 0.000949499 -0.001884014 0.000257395 2 6 -0.006634044 0.003595750 -0.001078822 3 6 0.005612018 -0.001600254 0.004937881 4 6 0.007884956 0.005568663 -0.006521598 5 6 0.011780017 -0.006552580 -0.010855622 6 6 -0.015181320 -0.000791454 0.005887218 7 6 -0.001952027 0.003215883 0.002345870 8 6 -0.001225191 -0.000186391 0.000616687 9 6 -0.000372891 -0.000450345 -0.000139383 10 6 -0.000124197 0.000921079 0.000078906 11 1 0.000309388 0.000007327 -0.000208392 12 1 0.000036813 -0.000342210 -0.000025365 13 1 0.000062400 -0.000227594 0.000093011 14 1 0.000410659 -0.000105306 -0.000015723 15 1 -0.000050478 -0.000279362 0.000307656 16 1 -0.000789830 -0.002295998 0.000294406 17 1 0.000328754 0.007940605 0.002040677 18 7 0.005140435 -0.022920119 -0.002184990 19 8 -0.005088911 0.014041218 0.001763967 20 8 -0.000674247 0.004745718 0.000607993 21 1 -0.002915630 -0.002004669 0.000961868 22 8 0.002740368 -0.000748976 0.000555259 23 1 0.000037251 0.000333209 -0.000236726 24 1 -0.000283793 0.000019819 0.000517827 ------------------------------------------------------------------- Cartesian Forces: Max 0.022920119 RMS 0.004926193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017709117 RMS 0.002396788 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.59D-03 DEPred=-3.84D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3769D+00 Trust test= 6.74D-01 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00303 0.00343 0.00484 0.00679 Eigenvalues --- 0.00769 0.01176 0.01299 0.01562 0.01597 Eigenvalues --- 0.02020 0.02504 0.02848 0.03386 0.03419 Eigenvalues --- 0.03944 0.04436 0.05061 0.05602 0.05975 Eigenvalues --- 0.06062 0.06554 0.07950 0.08044 0.09304 Eigenvalues --- 0.09540 0.10530 0.12192 0.15773 0.15900 Eigenvalues --- 0.15995 0.17264 0.19118 0.20602 0.20684 Eigenvalues --- 0.22178 0.23333 0.23686 0.24658 0.24874 Eigenvalues --- 0.25002 0.25779 0.28478 0.28493 0.28883 Eigenvalues --- 0.29443 0.29750 0.30812 0.31879 0.31890 Eigenvalues --- 0.31949 0.31973 0.31994 0.32025 0.33303 Eigenvalues --- 0.33380 0.34616 0.34765 0.40822 0.49722 Eigenvalues --- 0.51412 0.54948 0.57127 0.71436 0.86783 Eigenvalues --- 1.02481 RFO step: Lambda=-6.96257536D-03 EMin= 2.06000298D-03 Quartic linear search produced a step of -0.22326. Iteration 1 RMS(Cart)= 0.04813869 RMS(Int)= 0.01666139 Iteration 2 RMS(Cart)= 0.01252851 RMS(Int)= 0.00192896 Iteration 3 RMS(Cart)= 0.00040744 RMS(Int)= 0.00187072 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00187072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85731 -0.00014 0.00035 -0.00150 -0.00113 2.85618 R2 2.90200 0.00066 0.00201 -0.00434 -0.00235 2.89965 R3 2.06745 -0.00010 -0.00178 0.00526 0.00348 2.07093 R4 2.08107 -0.00010 -0.00118 0.00337 0.00219 2.08326 R5 2.83921 0.00230 -0.00333 0.01967 0.01637 2.85558 R6 2.30384 -0.00209 0.00108 -0.00452 -0.00344 2.30040 R7 2.83712 -0.00613 0.00021 -0.01681 -0.01654 2.82058 R8 2.61236 -0.00414 -0.00125 -0.00017 -0.00239 2.60998 R9 2.80526 -0.00353 -0.00686 0.00956 0.00377 2.80902 R10 2.93015 0.00343 -0.00393 0.02449 0.02056 2.95071 R11 2.09064 -0.00024 -0.00053 0.00167 0.00114 2.09178 R12 2.62966 -0.01771 -0.01938 0.01848 0.00005 2.62971 R13 2.05676 -0.00038 -0.00023 -0.00012 -0.00035 2.05641 R14 2.66399 -0.00179 -0.00001 0.00045 0.00031 2.66430 R15 2.05147 -0.00053 -0.00080 0.00109 0.00028 2.05175 R16 2.69551 -0.00141 0.00137 -0.00284 -0.00249 2.69301 R17 2.05798 -0.00020 -0.00092 0.00231 0.00138 2.05936 R18 2.86048 -0.00019 -0.00077 0.00205 0.00126 2.86174 R19 2.90380 0.00023 0.00073 -0.00126 -0.00055 2.90325 R20 2.06994 0.00012 -0.00134 0.00430 0.00296 2.07290 R21 2.07983 -0.00007 -0.00113 0.00327 0.00214 2.08197 R22 2.07268 -0.00004 -0.00135 0.00397 0.00262 2.07530 R23 2.06596 -0.00002 -0.00177 0.00536 0.00359 2.06955 R24 2.33302 -0.01441 0.01071 -0.05891 -0.04821 2.28482 R25 2.27980 0.00193 -0.00020 0.00092 0.00072 2.28051 A1 1.96406 0.00009 0.00080 0.00041 0.00115 1.96521 A2 1.87853 0.00016 -0.00227 0.00956 0.00731 1.88583 A3 1.86843 -0.00047 -0.00113 -0.00160 -0.00271 1.86572 A4 1.96342 0.00008 0.00179 -0.00501 -0.00320 1.96022 A5 1.92393 0.00023 -0.00003 0.00059 0.00055 1.92448 A6 1.85997 -0.00013 0.00066 -0.00390 -0.00324 1.85673 A7 2.05426 -0.00150 -0.00126 -0.00092 -0.00211 2.05215 A8 2.16690 0.00296 0.00377 -0.00402 -0.00016 2.16674 A9 2.06121 -0.00144 -0.00233 0.00457 0.00234 2.06354 A10 2.04823 -0.00106 -0.00100 0.00170 0.00058 2.04881 A11 2.12322 0.00146 0.00236 -0.00355 -0.00139 2.12183 A12 2.11033 -0.00041 -0.00132 0.00116 0.00008 2.11041 A13 2.03232 0.00116 -0.00071 0.00899 0.01007 2.04239 A14 1.97193 -0.00067 0.00069 0.00028 0.00032 1.97225 A15 1.85665 0.00030 -0.00646 0.01968 0.01272 1.86937 A16 1.87897 0.00033 0.00080 0.00363 0.00351 1.88248 A17 1.86057 -0.00008 0.00049 -0.00297 -0.00287 1.85770 A18 1.85185 -0.00125 0.00568 -0.03428 -0.02826 1.82359 A19 2.10578 0.00055 0.00308 -0.00570 -0.00686 2.09892 A20 2.05280 0.00045 -0.00069 0.01551 0.00550 2.05830 A21 2.11836 -0.00072 -0.00103 0.01181 0.00153 2.11989 A22 2.07201 0.00151 0.00110 -0.00096 0.00229 2.07431 A23 2.11570 -0.00171 -0.00187 0.00024 -0.00267 2.11304 A24 2.09341 0.00020 -0.00044 0.00311 0.00163 2.09504 A25 2.16622 -0.00002 -0.00065 0.00193 0.00148 2.16770 A26 2.06267 -0.00026 0.00106 -0.00540 -0.00429 2.05837 A27 2.05406 0.00027 -0.00104 0.00397 0.00298 2.05704 A28 2.06678 -0.00276 -0.00330 0.00285 -0.00128 2.06550 A29 2.11079 0.00033 0.00059 -0.00137 -0.00043 2.11035 A30 2.10562 0.00243 0.00270 -0.00147 0.00171 2.10734 A31 1.94891 -0.00043 -0.00143 0.00408 0.00251 1.95143 A32 1.91188 0.00015 -0.00024 0.00006 -0.00012 1.91176 A33 1.89013 0.00001 -0.00117 0.00403 0.00289 1.89301 A34 1.93803 0.00021 0.00310 -0.00998 -0.00684 1.93120 A35 1.91722 0.00019 -0.00044 0.00282 0.00241 1.91964 A36 1.85470 -0.00013 0.00013 -0.00092 -0.00080 1.85390 A37 1.93376 0.00033 0.00124 0.00099 0.00210 1.93587 A38 1.91729 -0.00005 -0.00046 0.00119 0.00076 1.91805 A39 1.91791 0.00012 0.00083 -0.00223 -0.00136 1.91655 A40 1.91320 -0.00021 -0.00088 -0.00001 -0.00085 1.91235 A41 1.91163 -0.00011 -0.00109 0.00349 0.00244 1.91407 A42 1.86892 -0.00010 0.00031 -0.00356 -0.00327 1.86565 A43 1.97094 0.00189 -0.00690 0.03979 0.02340 1.99434 A44 2.07019 -0.00564 -0.00034 -0.00889 -0.01871 2.05148 A45 2.23556 0.00412 0.00823 -0.00468 -0.00602 2.22954 D1 0.44141 -0.00057 -0.00439 -0.00127 -0.00566 0.43575 D2 -2.74474 0.00009 0.00746 -0.01117 -0.00378 -2.74853 D3 2.61447 -0.00029 -0.00321 -0.00048 -0.00366 2.61081 D4 -0.57168 0.00036 0.00864 -0.01038 -0.00178 -0.57346 D5 -1.67495 -0.00060 -0.00407 -0.00118 -0.00522 -1.68018 D6 1.42208 0.00006 0.00778 -0.01108 -0.00335 1.41873 D7 -0.93187 0.00025 0.00299 -0.00190 0.00110 -0.93077 D8 1.18458 0.00017 0.00240 -0.00048 0.00191 1.18649 D9 -3.04676 0.00008 0.00299 -0.00544 -0.00243 -3.04919 D10 -3.05743 -0.00008 0.00404 -0.01103 -0.00698 -3.06441 D11 -0.94098 -0.00016 0.00345 -0.00960 -0.00616 -0.94715 D12 1.11086 -0.00025 0.00404 -0.01456 -0.01051 1.10036 D13 1.15250 -0.00013 0.00206 -0.00325 -0.00121 1.15129 D14 -3.01424 -0.00021 0.00146 -0.00183 -0.00039 -3.01463 D15 -0.96239 -0.00029 0.00206 -0.00679 -0.00473 -0.96712 D16 3.13974 0.00026 0.00426 -0.00537 -0.00111 3.13863 D17 0.05472 0.00055 0.00358 0.00828 0.01192 0.06664 D18 0.03994 -0.00048 -0.00683 0.00413 -0.00281 0.03713 D19 -3.04507 -0.00018 -0.00751 0.01779 0.01022 -3.03485 D20 3.08944 0.00030 -0.00695 0.04151 0.03431 3.12375 D21 0.90126 -0.00057 -0.00809 0.02826 0.02008 0.92133 D22 -1.12367 0.00112 -0.01133 0.05749 0.04633 -1.07734 D23 -0.10829 0.00007 -0.00616 0.02780 0.02132 -0.08698 D24 -2.29647 -0.00080 -0.00729 0.01455 0.00709 -2.28939 D25 1.96179 0.00090 -0.01054 0.04378 0.03334 1.99513 D26 3.09614 -0.00036 -0.00078 -0.00956 -0.01039 3.08575 D27 -0.04377 -0.00038 -0.00166 -0.01237 -0.01406 -0.05783 D28 0.01313 -0.00004 -0.00150 0.00456 0.00308 0.01621 D29 -3.12679 -0.00006 -0.00238 0.00176 -0.00059 -3.12737 D30 0.18102 0.00004 0.01171 -0.05718 -0.04556 0.13546 D31 -2.84244 -0.00258 -0.01831 -0.26197 -0.28019 -3.12262 D32 2.41541 0.00033 0.01279 -0.04647 -0.03385 2.38157 D33 -0.60804 -0.00229 -0.01723 -0.25126 -0.26848 -0.87652 D34 -1.88693 -0.00099 0.01995 -0.08553 -0.06594 -1.95287 D35 1.37280 -0.00361 -0.01007 -0.29032 -0.30057 1.07224 D36 0.91297 -0.00217 0.02304 -0.24369 -0.21963 0.69334 D37 -2.34101 0.00133 0.03430 -0.01813 0.01639 -2.32462 D38 -1.35575 -0.00347 0.02280 -0.25886 -0.23628 -1.59203 D39 1.67346 0.00003 0.03406 -0.03329 -0.00026 1.67320 D40 2.94075 -0.00294 0.01908 -0.24082 -0.22134 2.71941 D41 -0.31323 0.00056 0.03034 -0.01525 0.01469 -0.29855 D42 -0.15532 0.00032 -0.00824 0.05208 0.04384 -0.11148 D43 3.05523 0.00032 0.00579 0.01192 0.01794 3.07316 D44 2.86365 0.00312 0.02291 0.26484 0.28714 -3.13239 D45 -0.20899 0.00312 0.03695 0.22468 0.26124 0.05225 D46 0.05361 -0.00039 -0.00091 -0.01575 -0.01665 0.03696 D47 -3.06381 0.00014 0.01310 -0.04082 -0.02765 -3.09146 D48 3.12715 -0.00047 -0.01487 0.02377 0.00880 3.13596 D49 0.00973 0.00005 -0.00087 -0.00130 -0.00219 0.00754 D50 0.01872 0.00037 0.00564 -0.01248 -0.00672 0.01199 D51 -3.12455 0.00040 0.00652 -0.00969 -0.00307 -3.12762 D52 3.13625 -0.00016 -0.00821 0.01234 0.00417 3.14042 D53 -0.00702 -0.00013 -0.00733 0.01514 0.00783 0.00081 D54 -0.45931 0.00027 0.00083 0.00903 0.00986 -0.44945 D55 -2.61360 0.00018 -0.00197 0.01892 0.01695 -2.59665 D56 1.65383 0.00024 -0.00136 0.01776 0.01638 1.67021 D57 2.68400 0.00024 -0.00008 0.00615 0.00611 2.69010 D58 0.52970 0.00016 -0.00288 0.01605 0.01320 0.54290 D59 -1.48605 0.00022 -0.00226 0.01489 0.01263 -1.47342 D60 0.93666 -0.00029 -0.00205 0.00002 -0.00205 0.93461 D61 -1.18220 -0.00030 -0.00170 -0.00211 -0.00381 -1.18601 D62 3.05525 0.00000 -0.00093 0.00018 -0.00077 3.05449 D63 3.07606 -0.00024 -0.00116 -0.00416 -0.00533 3.07073 D64 0.95720 -0.00026 -0.00080 -0.00628 -0.00708 0.95012 D65 -1.08853 0.00005 -0.00003 -0.00400 -0.00404 -1.09257 D66 -1.16065 -0.00015 0.00061 -0.00957 -0.00896 -1.16961 D67 3.00367 -0.00017 0.00097 -0.01170 -0.01071 2.99296 D68 0.95794 0.00014 0.00174 -0.00941 -0.00767 0.95027 Item Value Threshold Converged? Maximum Force 0.017709 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.486921 0.001800 NO RMS Displacement 0.058203 0.001200 NO Predicted change in Energy=-5.700781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052389 0.021348 -0.051759 2 6 0 -0.138140 -0.037982 1.456065 3 6 0 1.159084 -0.097930 2.228761 4 6 0 1.069510 -0.152472 3.717660 5 6 0 2.349676 -0.234847 4.468648 6 6 0 3.563601 -0.096450 3.802512 7 6 0 3.561732 -0.014518 2.395006 8 6 0 2.383196 -0.020670 1.593838 9 6 0 2.473205 0.053107 0.083948 10 6 0 1.249769 -0.583957 -0.592564 11 1 0 1.257465 -1.668564 -0.420480 12 1 0 1.307355 -0.433172 -1.675763 13 1 0 3.397670 -0.432066 -0.252540 14 1 0 2.556943 1.111800 -0.209251 15 1 0 4.523354 0.045545 1.885818 16 1 0 4.503531 -0.091290 4.345960 17 1 0 2.300977 -0.293567 5.554177 18 7 0 0.138550 -1.295926 4.231416 19 8 0 0.232832 -2.329745 3.611588 20 8 0 -0.665453 -1.018634 5.087596 21 1 0 0.571805 0.779338 4.048267 22 8 0 -1.180653 0.002554 2.083268 23 1 0 -0.941659 -0.470410 -0.462054 24 1 0 -0.126068 1.084117 -0.335329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511425 0.000000 3 C 2.585085 1.511106 0.000000 4 C 3.936672 2.566386 1.492588 0.000000 5 C 5.125390 3.911987 2.540344 1.486470 0.000000 6 C 5.286270 4.383162 2.873742 2.496162 1.391583 7 C 4.364609 3.817226 2.409836 2.824821 2.411973 8 C 2.939698 2.525156 1.381140 2.500752 2.882972 9 C 2.529436 2.951292 2.519911 3.900831 4.395881 10 C 1.534431 2.534020 2.864318 4.335516 5.191102 11 H 2.169672 2.850953 3.081404 4.411130 5.210762 12 H 2.166306 3.471884 3.921693 5.405957 6.235347 13 H 3.485514 3.946719 3.358537 4.610964 4.840124 14 H 2.832401 3.370274 3.059634 4.385370 4.872285 15 H 4.969125 4.682006 3.384746 3.914574 3.387403 16 H 6.333169 5.468039 3.958270 3.491562 2.162118 17 H 6.088022 4.775891 3.521447 2.215675 1.088207 18 N 4.485226 3.059665 2.547020 1.561447 2.463989 19 O 4.362235 3.167977 2.784089 2.334909 3.099061 20 O 5.279240 3.798389 3.514196 2.374249 3.176228 21 H 4.215967 2.809189 2.103592 1.106925 2.089526 22 O 2.414886 1.217317 2.346409 2.785409 4.267273 23 H 1.095888 2.124104 3.433999 4.649290 5.932976 24 H 1.102415 2.113846 3.102162 4.402872 5.563018 6 7 8 9 10 6 C 0.000000 7 C 1.409889 0.000000 8 C 2.505462 1.425081 0.000000 9 C 3.878021 2.555476 1.514369 0.000000 10 C 4.990809 3.820342 2.526322 1.536332 0.000000 11 H 5.061963 3.996558 2.835543 2.167169 1.098201 12 H 5.934267 4.672114 3.466681 2.166161 1.095159 13 H 4.072299 2.685287 2.146512 1.096929 2.179947 14 H 4.308999 3.010042 2.136307 1.101730 2.175138 15 H 2.148256 1.089769 2.160998 2.729451 4.153915 16 H 1.085741 2.167741 3.474908 4.723116 5.934536 17 H 2.168272 3.412877 3.970582 5.483909 6.242739 18 N 3.654267 4.090547 3.690735 4.946917 5.001248 19 O 4.014733 4.233429 3.745291 4.810561 4.664421 20 O 4.515170 5.111495 4.743052 6.003024 6.010095 21 H 3.127018 3.507584 3.153629 4.456295 4.884211 22 O 5.047132 4.752651 3.597375 4.165395 3.662106 23 H 6.214800 5.352678 3.934923 3.497640 2.198245 24 H 5.668255 4.718220 3.352409 2.827542 2.177514 11 12 13 14 15 11 H 0.000000 12 H 1.761936 0.000000 13 H 2.477420 2.528830 0.000000 14 H 3.076310 2.469628 1.758471 0.000000 15 H 4.350082 4.822518 2.463301 3.064798 0.000000 16 H 5.978603 6.825949 4.741863 5.097704 2.464024 17 H 6.219009 7.299233 5.910997 5.937818 4.302419 18 N 4.799059 6.083191 5.610167 5.600472 5.150521 19 O 4.212435 5.719062 5.343115 5.643096 5.198929 20 O 5.870173 7.069496 6.735733 6.555851 6.189311 21 H 5.141212 5.897096 5.286772 4.709327 4.563921 22 O 3.873734 4.528836 5.158095 4.522797 5.707585 23 H 2.504686 2.555883 4.344554 3.848053 5.970350 24 H 3.081991 2.480651 3.836977 2.686114 5.256353 16 17 18 19 20 16 H 0.000000 17 H 2.520307 0.000000 18 N 4.529605 2.725896 0.000000 19 O 4.877382 3.492406 1.209073 0.000000 20 O 5.303620 3.089195 1.206797 2.168993 0.000000 21 H 4.037956 2.531586 2.127904 3.157846 2.417378 22 O 6.118704 4.925104 2.835646 3.126231 3.214692 23 H 7.273984 6.836739 4.886408 4.629375 5.583499 24 H 6.687993 6.517273 5.156528 5.230814 5.841286 21 22 23 24 21 H 0.000000 22 O 2.745128 0.000000 23 H 4.918887 2.599900 0.000000 24 H 4.449251 2.851586 1.760058 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245985 -1.586305 -0.233238 2 6 0 0.763792 -1.366525 -0.431242 3 6 0 0.240106 0.043509 -0.286324 4 6 0 -1.223602 0.256295 -0.486574 5 6 0 -1.733643 1.642443 -0.319107 6 6 0 -0.845891 2.700655 -0.150031 7 6 0 0.527960 2.419417 -0.004341 8 6 0 1.088004 1.110223 -0.061077 9 6 0 2.575689 0.895994 0.123883 10 6 0 2.888049 -0.511691 0.654137 11 1 0 2.518288 -0.607349 1.683783 12 1 0 3.972560 -0.659656 0.690418 13 1 0 2.975232 1.661607 0.800237 14 1 0 3.073930 1.052103 -0.846270 15 1 0 1.203974 3.255167 0.174888 16 1 0 -1.200297 3.725151 -0.089708 17 1 0 -2.801399 1.811272 -0.443956 18 7 0 -2.103306 -0.687179 0.393254 19 8 0 -1.683427 -0.855448 1.514523 20 8 0 -3.022130 -1.255443 -0.144515 21 1 0 -1.456204 -0.039432 -1.527594 22 8 0 -0.021692 -2.243596 -0.740472 23 1 0 2.388991 -2.596393 0.167065 24 1 0 2.707360 -1.580415 -1.234446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9975401 0.7034852 0.4660217 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 896.7466068526 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999938 -0.010125 -0.004306 0.001759 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.091007285 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0093 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 0.000223174 -0.000658137 -0.000782935 2 6 -0.003665194 0.000686853 -0.000953803 3 6 0.001890454 -0.001975183 0.002020022 4 6 0.014765883 0.007642385 0.002989804 5 6 0.011571286 0.011499277 -0.010691676 6 6 -0.015584771 -0.004979666 0.006869151 7 6 0.000317588 -0.000597808 0.002121388 8 6 -0.001007100 -0.000177727 -0.000862217 9 6 0.001083095 -0.000124848 -0.001001072 10 6 -0.000089928 0.000132011 -0.000774129 11 1 0.000186592 0.000833030 -0.000111213 12 1 0.000305027 -0.000304973 0.001201886 13 1 -0.000430070 0.000484752 0.000704349 14 1 0.000197734 -0.000792513 0.000272258 15 1 -0.000738017 0.000372530 0.000076822 16 1 -0.000771374 -0.000230352 0.000049089 17 1 -0.000264312 -0.002825936 -0.000646766 18 7 -0.025756466 0.004069617 -0.013073904 19 8 0.010189168 -0.014369042 -0.003744028 20 8 0.006326328 0.004500864 0.012860522 21 1 -0.001451258 -0.003412656 0.000486213 22 8 0.002067884 0.000107199 0.001597804 23 1 0.000729196 0.000763828 0.000983661 24 1 -0.000094921 -0.000643506 0.000408775 ------------------------------------------------------------------- Cartesian Forces: Max 0.025756466 RMS 0.005840380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017933397 RMS 0.002950488 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.70D-04 DEPred=-5.70D-03 R= 1.53D-01 Trust test= 1.53D-01 RLast= 7.55D-01 DXMaxT set to 1.38D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00230 0.00402 0.00675 0.00766 Eigenvalues --- 0.01167 0.01281 0.01484 0.01590 0.02009 Eigenvalues --- 0.02451 0.02809 0.03374 0.03401 0.03729 Eigenvalues --- 0.04396 0.04571 0.05056 0.05599 0.05722 Eigenvalues --- 0.06026 0.06664 0.07972 0.08069 0.09317 Eigenvalues --- 0.09543 0.10549 0.12208 0.15769 0.15957 Eigenvalues --- 0.16006 0.17485 0.19137 0.19759 0.20700 Eigenvalues --- 0.21029 0.22204 0.23712 0.24574 0.24827 Eigenvalues --- 0.24968 0.25508 0.27612 0.28480 0.28874 Eigenvalues --- 0.29411 0.29748 0.30803 0.31636 0.31889 Eigenvalues --- 0.31927 0.31962 0.31992 0.32017 0.32921 Eigenvalues --- 0.33315 0.33625 0.34636 0.34833 0.49893 Eigenvalues --- 0.50162 0.54267 0.57038 0.70620 0.88761 Eigenvalues --- 1.02487 RFO step: Lambda=-7.91187117D-03 EMin= 1.50614798D-03 Quartic linear search produced a step of -0.43093. Iteration 1 RMS(Cart)= 0.04762964 RMS(Int)= 0.01202068 Iteration 2 RMS(Cart)= 0.01321968 RMS(Int)= 0.00344618 Iteration 3 RMS(Cart)= 0.00048269 RMS(Int)= 0.00341358 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00341358 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00341358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85618 0.00000 0.00049 -0.00155 -0.00106 2.85512 R2 2.89965 0.00090 0.00101 0.00301 0.00408 2.90373 R3 2.07093 -0.00130 -0.00150 -0.00054 -0.00204 2.06889 R4 2.08326 -0.00072 -0.00094 -0.00034 -0.00129 2.08197 R5 2.85558 -0.00066 -0.00705 0.01514 0.00807 2.86365 R6 2.30040 -0.00094 0.00148 -0.00537 -0.00389 2.29651 R7 2.82058 -0.00352 0.00713 -0.03631 -0.02920 2.79138 R8 2.60998 -0.00235 0.00103 -0.01103 -0.00947 2.60050 R9 2.80902 -0.00518 -0.00162 -0.02448 -0.02667 2.78235 R10 2.95071 0.00845 -0.00886 0.03817 0.02931 2.98002 R11 2.09178 -0.00208 -0.00049 -0.00153 -0.00203 2.08976 R12 2.62971 -0.01793 -0.00002 -0.08710 -0.08765 2.54206 R13 2.05641 -0.00048 0.00015 -0.00172 -0.00157 2.05484 R14 2.66430 -0.00144 -0.00013 -0.00092 -0.00101 2.66329 R15 2.05175 -0.00064 -0.00012 -0.00230 -0.00243 2.04933 R16 2.69301 -0.00074 0.00107 -0.00377 -0.00214 2.69087 R17 2.05936 -0.00067 -0.00060 -0.00110 -0.00170 2.05767 R18 2.86174 -0.00080 -0.00054 -0.00189 -0.00244 2.85930 R19 2.90325 0.00013 0.00024 0.00099 0.00119 2.90443 R20 2.07290 -0.00079 -0.00128 0.00044 -0.00084 2.07206 R21 2.08197 -0.00082 -0.00092 -0.00052 -0.00144 2.08052 R22 2.07530 -0.00084 -0.00113 -0.00030 -0.00143 2.07387 R23 2.06955 -0.00121 -0.00155 -0.00028 -0.00183 2.06772 R24 2.28482 0.01500 0.02077 -0.04899 -0.02821 2.25660 R25 2.28051 0.00594 -0.00031 0.00471 0.00440 2.28491 A1 1.96521 0.00006 -0.00050 0.00431 0.00383 1.96904 A2 1.88583 -0.00054 -0.00315 0.00463 0.00149 1.88732 A3 1.86572 -0.00006 0.00117 -0.00929 -0.00816 1.85756 A4 1.96022 0.00063 0.00138 0.00129 0.00258 1.96280 A5 1.92448 -0.00005 -0.00024 0.00185 0.00169 1.92617 A6 1.85673 -0.00008 0.00140 -0.00372 -0.00233 1.85441 A7 2.05215 -0.00134 0.00091 -0.01006 -0.00926 2.04289 A8 2.16674 0.00345 0.00007 0.02131 0.02132 2.18805 A9 2.06354 -0.00211 -0.00101 -0.01037 -0.01145 2.05209 A10 2.04881 -0.00065 -0.00025 -0.00516 -0.00522 2.04359 A11 2.12183 0.00141 0.00060 0.00682 0.00748 2.12931 A12 2.11041 -0.00077 -0.00004 -0.00258 -0.00289 2.10752 A13 2.04239 0.00010 -0.00434 0.01742 0.01192 2.05431 A14 1.97225 -0.00115 -0.00014 -0.00234 -0.00216 1.97009 A15 1.86937 0.00129 -0.00548 0.00703 0.00166 1.87103 A16 1.88248 0.00093 -0.00151 0.01204 0.01085 1.89333 A17 1.85770 -0.00012 0.00124 -0.00211 -0.00044 1.85726 A18 1.82359 -0.00116 0.01218 -0.03930 -0.02733 1.79626 A19 2.09892 0.00243 0.00296 0.00025 0.00457 2.10348 A20 2.05830 -0.00149 -0.00237 -0.00494 -0.00294 2.05536 A21 2.11989 -0.00069 -0.00066 -0.00946 -0.00574 2.11415 A22 2.07431 0.00136 -0.00099 0.01244 0.01008 2.08439 A23 2.11304 -0.00112 0.00115 -0.01078 -0.00889 2.10414 A24 2.09504 -0.00024 -0.00070 -0.00109 -0.00105 2.09399 A25 2.16770 -0.00050 -0.00064 -0.00070 -0.00166 2.16604 A26 2.05837 0.00055 0.00185 -0.00117 0.00076 2.05913 A27 2.05704 -0.00005 -0.00128 0.00169 0.00047 2.05751 A28 2.06550 -0.00252 0.00055 -0.01776 -0.01690 2.04859 A29 2.11035 0.00077 0.00019 0.00325 0.00324 2.11359 A30 2.10734 0.00175 -0.00074 0.01450 0.01361 2.12094 A31 1.95143 -0.00120 -0.00108 -0.00322 -0.00433 1.94710 A32 1.91176 0.00018 0.00005 -0.00041 -0.00035 1.91140 A33 1.89301 0.00016 -0.00124 0.00125 0.00003 1.89305 A34 1.93120 0.00071 0.00295 -0.00015 0.00281 1.93401 A35 1.91964 0.00046 -0.00104 0.00388 0.00284 1.92247 A36 1.85390 -0.00027 0.00035 -0.00120 -0.00087 1.85303 A37 1.93587 0.00050 -0.00091 0.00822 0.00742 1.94329 A38 1.91805 -0.00031 -0.00033 -0.00066 -0.00099 1.91706 A39 1.91655 0.00036 0.00058 0.00177 0.00230 1.91885 A40 1.91235 -0.00017 0.00037 -0.00538 -0.00508 1.90727 A41 1.91407 -0.00044 -0.00105 0.00031 -0.00077 1.91329 A42 1.86565 0.00004 0.00141 -0.00478 -0.00336 1.86229 A43 1.99434 0.00041 -0.01008 0.03045 -0.00185 1.99249 A44 2.05148 -0.00657 0.00806 -0.03439 -0.04854 2.00294 A45 2.22954 0.00788 0.00259 0.04079 0.02004 2.24958 D1 0.43575 -0.00031 0.00244 -0.01844 -0.01596 0.41979 D2 -2.74853 -0.00036 0.00163 0.00573 0.00757 -2.74096 D3 2.61081 0.00014 0.00158 -0.01046 -0.00891 2.60190 D4 -0.57346 0.00009 0.00077 0.01371 0.01462 -0.55885 D5 -1.68018 -0.00024 0.00225 -0.01712 -0.01489 -1.69507 D6 1.41873 -0.00029 0.00144 0.00705 0.00863 1.42737 D7 -0.93077 -0.00008 -0.00047 0.00797 0.00755 -0.92322 D8 1.18649 -0.00017 -0.00082 0.00617 0.00537 1.19186 D9 -3.04919 -0.00009 0.00105 0.00102 0.00206 -3.04713 D10 -3.06441 0.00012 0.00301 -0.00232 0.00074 -3.06367 D11 -0.94715 0.00003 0.00266 -0.00412 -0.00144 -0.94858 D12 1.10036 0.00011 0.00453 -0.00927 -0.00475 1.09561 D13 1.15129 -0.00015 0.00052 0.00030 0.00088 1.15217 D14 -3.01463 -0.00024 0.00017 -0.00150 -0.00130 -3.01593 D15 -0.96712 -0.00016 0.00204 -0.00665 -0.00461 -0.97174 D16 3.13863 0.00003 0.00048 0.01018 0.01059 -3.13397 D17 0.06664 0.00012 -0.00514 0.02537 0.02022 0.08686 D18 0.03713 -0.00006 0.00121 -0.01333 -0.01188 0.02525 D19 -3.03485 0.00002 -0.00440 0.00187 -0.00225 -3.03711 D20 3.12375 0.00040 -0.01478 0.05395 0.03905 -3.12039 D21 0.92133 0.00006 -0.00865 0.02317 0.01443 0.93577 D22 -1.07734 0.00129 -0.01997 0.06768 0.04748 -1.02985 D23 -0.08698 0.00041 -0.00919 0.03925 0.03000 -0.05698 D24 -2.28939 0.00007 -0.00305 0.00848 0.00538 -2.28401 D25 1.99513 0.00130 -0.01437 0.05299 0.03843 2.03356 D26 3.08575 0.00018 0.00448 -0.01390 -0.00968 3.07607 D27 -0.05783 -0.00003 0.00606 -0.02522 -0.01926 -0.07709 D28 0.01621 0.00026 -0.00133 0.00191 0.00036 0.01657 D29 -3.12737 0.00005 0.00025 -0.00941 -0.00922 -3.13659 D30 0.13546 -0.00077 0.01963 -0.08230 -0.06284 0.07262 D31 -3.12262 0.00153 0.12074 -0.21802 -0.09754 3.06303 D32 2.38157 -0.00144 0.01459 -0.06027 -0.04565 2.33591 D33 -0.87652 0.00086 0.11570 -0.19599 -0.08035 -0.95687 D34 -1.95287 -0.00241 0.02842 -0.10074 -0.07225 -2.02512 D35 1.07224 -0.00010 0.12953 -0.23645 -0.10695 0.96529 D36 0.69334 0.00612 0.09464 0.04367 0.13570 0.82904 D37 -2.32462 -0.00804 -0.00707 -0.24910 -0.25442 -2.57903 D38 -1.59203 0.00612 0.10182 0.01195 0.11197 -1.48006 D39 1.67320 -0.00804 0.00011 -0.28082 -0.27815 1.39505 D40 2.71941 0.00640 0.09538 0.02737 0.12062 2.84003 D41 -0.29855 -0.00775 -0.00633 -0.26541 -0.26950 -0.56805 D42 -0.11148 0.00091 -0.01889 0.08370 0.06470 -0.04678 D43 3.07316 0.00087 -0.00773 0.06872 0.06085 3.13401 D44 -3.13239 -0.00143 -0.12374 0.22396 0.10035 -3.03204 D45 0.05225 -0.00147 -0.11258 0.20898 0.09651 0.14876 D46 0.03696 -0.00052 0.00718 -0.04052 -0.03334 0.00362 D47 -3.09146 -0.00045 0.01191 -0.02344 -0.01163 -3.10309 D48 3.13596 -0.00049 -0.00379 -0.02595 -0.02972 3.10624 D49 0.00754 -0.00043 0.00095 -0.00887 -0.00800 -0.00047 D50 0.01199 -0.00012 0.00290 -0.00287 -0.00011 0.01189 D51 -3.12762 0.00009 0.00132 0.00844 0.00953 -3.11809 D52 3.14042 -0.00018 -0.00180 -0.01996 -0.02180 3.11862 D53 0.00081 0.00003 -0.00337 -0.00865 -0.01217 -0.01135 D54 -0.44945 0.00018 -0.00425 0.01892 0.01468 -0.43477 D55 -2.59665 -0.00003 -0.00730 0.02159 0.01430 -2.58235 D56 1.67021 0.00010 -0.00706 0.02256 0.01550 1.68571 D57 2.69010 -0.00003 -0.00263 0.00729 0.00467 2.69477 D58 0.54290 -0.00025 -0.00569 0.00997 0.00429 0.54719 D59 -1.47342 -0.00011 -0.00544 0.01093 0.00549 -1.46793 D60 0.93461 -0.00045 0.00089 -0.01054 -0.00965 0.92496 D61 -1.18601 -0.00027 0.00164 -0.01148 -0.00983 -1.19584 D62 3.05449 0.00003 0.00033 -0.00274 -0.00239 3.05209 D63 3.07073 -0.00055 0.00230 -0.01342 -0.01113 3.05960 D64 0.95012 -0.00037 0.00305 -0.01437 -0.01132 0.93880 D65 -1.09257 -0.00007 0.00174 -0.00563 -0.00388 -1.09645 D66 -1.16961 -0.00017 0.00386 -0.01263 -0.00876 -1.17837 D67 2.99296 0.00000 0.00462 -0.01357 -0.00894 2.98402 D68 0.95027 0.00031 0.00331 -0.00483 -0.00151 0.94876 Item Value Threshold Converged? Maximum Force 0.017933 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.374617 0.001800 NO RMS Displacement 0.055846 0.001200 NO Predicted change in Energy=-7.232585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053784 0.040819 -0.066239 2 6 0 -0.148234 -0.011204 1.440772 3 6 0 1.154489 -0.094328 2.210427 4 6 0 1.062783 -0.155250 3.683453 5 6 0 2.321167 -0.208692 4.445983 6 6 0 3.506174 -0.117681 3.815877 7 6 0 3.537599 -0.027342 2.409774 8 6 0 2.377564 -0.020864 1.583997 9 6 0 2.480397 0.048356 0.076006 10 6 0 1.249045 -0.571936 -0.603152 11 1 0 1.248777 -1.656032 -0.432505 12 1 0 1.312771 -0.423987 -1.685418 13 1 0 3.399425 -0.451850 -0.251809 14 1 0 2.584243 1.104160 -0.218305 15 1 0 4.510338 0.008388 1.921776 16 1 0 4.433240 -0.149933 4.377619 17 1 0 2.257604 -0.178041 5.531065 18 7 0 0.120793 -1.313327 4.191690 19 8 0 0.319813 -2.369330 3.670896 20 8 0 -0.467214 -1.073091 5.220532 21 1 0 0.534272 0.757345 4.016253 22 8 0 -1.179432 0.027135 2.082658 23 1 0 -0.944843 -0.441974 -0.480399 24 1 0 -0.121091 1.104269 -0.346163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510863 0.000000 3 C 2.580968 1.515376 0.000000 4 C 3.917315 2.552828 1.477135 0.000000 5 C 5.105173 3.894642 2.524268 1.472358 0.000000 6 C 5.269653 4.359720 2.847532 2.447265 1.345198 7 C 4.362718 3.811114 2.392371 2.786276 2.378811 8 C 2.939139 2.529874 1.376127 2.480811 2.868697 9 C 2.538181 2.962404 2.516773 3.881335 4.380426 10 C 1.536589 2.538589 2.855394 4.310836 5.174471 11 H 2.170281 2.857668 3.071303 4.384981 5.200429 12 H 2.169161 3.475340 3.912971 5.381403 6.217499 13 H 3.493109 3.955361 3.351144 4.586301 4.826076 14 H 2.848333 3.385706 3.062565 4.373176 4.852666 15 H 4.978399 4.683379 3.369806 3.875038 3.348315 16 H 6.318040 5.443732 3.930651 3.441202 2.113996 17 H 6.059722 4.748305 3.500073 2.200407 1.087375 18 N 4.471481 3.055397 2.545562 1.576956 2.475182 19 O 4.462574 3.279219 2.829361 2.335446 3.045411 20 O 5.418641 3.939028 3.556492 2.354981 3.020295 21 H 4.186401 2.773010 2.090699 1.105853 2.076269 22 O 2.425909 1.215260 2.340569 2.761039 4.230261 23 H 1.094808 2.123922 3.430539 4.631462 5.915276 24 H 1.101733 2.106693 3.098369 4.384718 5.536529 6 7 8 9 10 6 C 0.000000 7 C 1.409352 0.000000 8 C 2.502882 1.423948 0.000000 9 C 3.881549 2.563177 1.513078 0.000000 10 C 4.982850 3.822536 2.522074 1.536960 0.000000 11 H 5.050853 3.996234 2.830940 2.163426 1.097445 12 H 5.930353 4.677369 3.461990 2.165427 1.094189 13 H 4.082784 2.698763 2.144792 1.096485 2.182200 14 H 4.314797 3.015954 2.134640 1.100966 2.177190 15 H 2.147523 1.088871 2.159554 2.743925 4.165101 16 H 1.084456 2.165552 3.470847 4.728296 5.926657 17 H 2.122367 3.376915 3.952017 5.464300 6.229042 18 N 3.609932 4.062455 3.682871 4.935663 4.981277 19 O 3.904335 4.174862 3.755633 4.841132 4.728803 20 O 4.321305 5.003247 4.735434 6.034253 6.091962 21 H 3.104516 3.495208 3.149476 4.451474 4.859711 22 O 4.997991 4.728673 3.592101 4.173902 3.670145 23 H 6.194732 5.349515 3.934140 3.504609 2.201160 24 H 5.654448 4.718235 3.351824 2.839176 2.180133 11 12 13 14 15 11 H 0.000000 12 H 1.758358 0.000000 13 H 2.471435 2.531825 0.000000 14 H 3.073762 2.470688 1.756933 0.000000 15 H 4.353242 4.839756 2.484032 3.080666 0.000000 16 H 5.962083 6.824430 4.753054 5.110191 2.462148 17 H 6.226264 7.282228 5.900878 5.899660 4.258701 18 N 4.772104 6.062354 5.588940 5.600078 5.115422 19 O 4.267279 5.784499 5.343065 5.684950 5.125764 20 O 5.936437 7.161134 6.729291 6.605510 6.068559 21 H 5.111395 5.874577 5.280872 4.717429 4.555971 22 O 3.880116 4.540153 5.161889 4.540888 5.692074 23 H 2.507629 2.559144 4.350290 3.861823 5.977648 24 H 3.082736 2.486992 3.850252 2.708353 5.272062 16 17 18 19 20 16 H 0.000000 17 H 2.462644 0.000000 18 N 4.470487 2.765640 0.000000 19 O 4.727098 3.466556 1.194143 0.000000 20 O 5.057388 2.884819 1.209125 2.168184 0.000000 21 H 4.019414 2.477798 2.118827 3.152992 2.409100 22 O 6.066323 4.873072 2.816991 3.242419 3.400589 23 H 7.253234 6.816380 4.870652 4.748401 5.755611 24 H 6.680499 6.468719 5.147367 5.328888 5.987387 21 22 23 24 21 H 0.000000 22 O 2.684916 0.000000 23 H 4.883239 2.616173 0.000000 24 H 4.424989 2.859979 1.757116 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332163 -1.509718 -0.223724 2 6 0 0.845350 -1.358408 -0.445534 3 6 0 0.263355 0.032054 -0.289777 4 6 0 -1.191791 0.179242 -0.496693 5 6 0 -1.767308 1.529041 -0.375609 6 6 0 -0.972613 2.594508 -0.168730 7 6 0 0.414823 2.403342 -0.011404 8 6 0 1.056392 1.133061 -0.060431 9 6 0 2.548651 0.992019 0.146152 10 6 0 2.916729 -0.405132 0.670301 11 1 0 2.541399 -0.518041 1.695369 12 1 0 4.005295 -0.503424 0.721400 13 1 0 2.898409 1.770827 0.834198 14 1 0 3.053047 1.181947 -0.813867 15 1 0 1.031234 3.277742 0.191328 16 1 0 -1.395205 3.589842 -0.086445 17 1 0 -2.824063 1.651190 -0.600849 18 7 0 -2.040529 -0.807715 0.393448 19 8 0 -1.711133 -0.837057 1.540886 20 8 0 -3.075240 -1.180288 -0.109091 21 1 0 -1.412250 -0.163376 -1.524760 22 8 0 0.085653 -2.254748 -0.755848 23 1 0 2.516883 -2.512324 0.175356 24 1 0 2.800213 -1.483704 -1.220753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0233127 0.6892102 0.4675455 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 898.3206247631 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 4.81D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999862 0.004590 0.002663 -0.015745 Ang= 1.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.090241814 A.U. after 18 cycles NFock= 18 Conv=0.69D-08 -V/T= 2.0089 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 -0.000565620 0.001745659 -0.000204884 2 6 0.002864219 -0.004977499 -0.000484789 3 6 -0.001599755 0.000096020 -0.000409941 4 6 -0.004879430 0.015934785 -0.005343718 5 6 -0.020999206 0.006661501 0.014066737 6 6 0.021239879 -0.001966018 -0.010156895 7 6 0.002236560 -0.004560821 -0.004020577 8 6 0.003357145 0.000373669 -0.001800825 9 6 0.000901354 0.000766330 -0.000369140 10 6 0.000036259 -0.000314072 0.000422589 11 1 -0.000159127 0.000251001 0.000010992 12 1 -0.000196852 0.000157343 0.000646868 13 1 -0.000475762 0.000209812 0.000246530 14 1 0.000089743 -0.000380516 -0.000024859 15 1 -0.000117328 0.001139897 -0.000257747 16 1 0.001336804 0.002394502 -0.000576367 17 1 -0.001583888 -0.006385418 0.000422542 18 7 0.016967693 0.012629349 0.031375414 19 8 -0.004601434 -0.026737752 -0.023423708 20 8 -0.010949509 0.004871635 -0.000164685 21 1 -0.001342637 -0.002517103 -0.000441035 22 8 -0.001902776 0.000585520 0.000613668 23 1 0.000288780 0.000203932 0.000468237 24 1 0.000054889 -0.000181756 -0.000594405 ------------------------------------------------------------------- Cartesian Forces: Max 0.031375414 RMS 0.007969412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033093631 RMS 0.004270526 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 7.65D-04 DEPred=-7.23D-03 R=-1.06D-01 Trust test=-1.06D-01 RLast= 5.96D-01 DXMaxT set to 6.88D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00280 0.00400 0.00669 0.00765 Eigenvalues --- 0.01156 0.01265 0.01533 0.01592 0.02003 Eigenvalues --- 0.02491 0.02835 0.03352 0.03399 0.03716 Eigenvalues --- 0.04385 0.05041 0.05573 0.05642 0.06004 Eigenvalues --- 0.06673 0.07234 0.08019 0.08145 0.09286 Eigenvalues --- 0.09585 0.10561 0.12234 0.15664 0.15942 Eigenvalues --- 0.16005 0.17806 0.19191 0.20088 0.20769 Eigenvalues --- 0.21079 0.22230 0.23437 0.24433 0.24771 Eigenvalues --- 0.24937 0.25536 0.27661 0.28485 0.28870 Eigenvalues --- 0.29326 0.29755 0.30807 0.31876 0.31891 Eigenvalues --- 0.31948 0.31974 0.31994 0.32023 0.33301 Eigenvalues --- 0.33351 0.34613 0.34737 0.36012 0.49637 Eigenvalues --- 0.50509 0.54232 0.57124 0.70435 0.87103 Eigenvalues --- 1.02377 RFO step: Lambda=-5.27119569D-03 EMin= 2.14545223D-03 Quartic linear search produced a step of -0.52181. Iteration 1 RMS(Cart)= 0.03702328 RMS(Int)= 0.01490891 Iteration 2 RMS(Cart)= 0.01245986 RMS(Int)= 0.00283587 Iteration 3 RMS(Cart)= 0.00031890 RMS(Int)= 0.00281072 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00281072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 -0.00024 0.00055 -0.00099 -0.00039 2.85473 R2 2.90373 -0.00045 -0.00213 0.00340 0.00119 2.90493 R3 2.06889 -0.00050 0.00107 -0.00576 -0.00469 2.06420 R4 2.08197 -0.00003 0.00067 -0.00302 -0.00234 2.07963 R5 2.86365 -0.00084 -0.00421 0.00144 -0.00268 2.86097 R6 2.29651 0.00196 0.00203 0.00027 0.00230 2.29880 R7 2.79138 0.00323 0.01524 -0.00947 0.00588 2.79726 R8 2.60050 0.00591 0.00494 0.00179 0.00468 2.60518 R9 2.78235 0.00122 0.01392 -0.02708 -0.01089 2.77146 R10 2.98002 0.00845 -0.01529 0.03227 0.01698 2.99699 R11 2.08976 -0.00157 0.00106 -0.00611 -0.00505 2.08471 R12 2.54206 0.02671 0.04574 -0.03645 0.01137 2.55342 R13 2.05484 0.00033 0.00082 -0.00109 -0.00027 2.05457 R14 2.66329 0.00255 0.00053 0.00180 0.00212 2.66541 R15 2.04933 0.00077 0.00127 -0.00188 -0.00061 2.04871 R16 2.69087 0.00020 0.00112 0.00254 0.00147 2.69234 R17 2.05767 0.00005 0.00089 -0.00267 -0.00179 2.05588 R18 2.85930 -0.00027 0.00127 -0.00245 -0.00123 2.85807 R19 2.90443 -0.00002 -0.00062 0.00102 0.00035 2.90478 R20 2.07206 -0.00057 0.00044 -0.00424 -0.00381 2.06825 R21 2.08052 -0.00035 0.00075 -0.00372 -0.00296 2.07756 R22 2.07387 -0.00025 0.00074 -0.00396 -0.00322 2.07066 R23 2.06772 -0.00063 0.00096 -0.00575 -0.00480 2.06292 R24 2.25660 0.03309 0.01472 0.04572 0.06044 2.31704 R25 2.28491 0.00615 -0.00230 0.00738 0.00509 2.29000 A1 1.96904 -0.00019 -0.00200 0.00082 -0.00127 1.96777 A2 1.88732 -0.00035 -0.00078 -0.00711 -0.00785 1.87947 A3 1.85756 0.00067 0.00426 -0.00049 0.00381 1.86137 A4 1.96280 0.00021 -0.00135 0.00595 0.00469 1.96749 A5 1.92617 -0.00024 -0.00088 0.00149 0.00055 1.92672 A6 1.85441 -0.00007 0.00121 -0.00121 -0.00001 1.85440 A7 2.04289 0.00082 0.00483 -0.00739 -0.00261 2.04028 A8 2.18805 -0.00101 -0.01112 0.01566 0.00440 2.19245 A9 2.05209 0.00018 0.00597 -0.00859 -0.00273 2.04936 A10 2.04359 -0.00209 0.00272 -0.00795 -0.00564 2.03795 A11 2.12931 -0.00085 -0.00390 0.00726 0.00298 2.13229 A12 2.10752 0.00299 0.00151 0.00195 0.00402 2.11154 A13 2.05431 -0.00105 -0.00622 -0.00007 -0.00252 2.05179 A14 1.97009 0.00056 0.00113 -0.00948 -0.00953 1.96055 A15 1.87103 0.00141 -0.00087 0.01928 0.01728 1.88831 A16 1.89333 -0.00099 -0.00566 -0.00428 -0.01191 1.88142 A17 1.85726 0.00119 0.00023 0.01377 0.01312 1.87038 A18 1.79626 -0.00100 0.01426 -0.01982 -0.00477 1.79150 A19 2.10348 -0.00224 -0.00238 0.01405 0.00307 2.10656 A20 2.05536 -0.00046 0.00153 0.00725 -0.01068 2.04468 A21 2.11415 0.00303 0.00300 0.02082 0.00377 2.11792 A22 2.08439 -0.00113 -0.00526 0.00168 0.00124 2.08563 A23 2.10414 0.00201 0.00464 0.00107 0.00316 2.10730 A24 2.09399 -0.00086 0.00055 -0.00182 -0.00382 2.09016 A25 2.16604 -0.00101 0.00087 -0.00437 -0.00306 2.16298 A26 2.05913 0.00085 -0.00040 0.00602 0.00537 2.06450 A27 2.05751 0.00018 -0.00025 -0.00141 -0.00191 2.05560 A28 2.04859 0.00242 0.00882 -0.00815 -0.00101 2.04759 A29 2.11359 -0.00057 -0.00169 0.00272 0.00177 2.11535 A30 2.12094 -0.00185 -0.00710 0.00527 -0.00091 2.12003 A31 1.94710 -0.00010 0.00226 -0.00444 -0.00243 1.94467 A32 1.91140 -0.00005 0.00018 -0.00337 -0.00307 1.90833 A33 1.89305 0.00013 -0.00002 -0.00023 -0.00019 1.89285 A34 1.93401 -0.00004 -0.00147 0.00668 0.00528 1.93929 A35 1.92247 0.00011 -0.00148 0.00270 0.00128 1.92376 A36 1.85303 -0.00004 0.00045 -0.00133 -0.00092 1.85211 A37 1.94329 0.00100 -0.00387 0.00787 0.00368 1.94697 A38 1.91706 -0.00038 0.00052 -0.00244 -0.00186 1.91520 A39 1.91885 -0.00044 -0.00120 0.00217 0.00110 1.91995 A40 1.90727 -0.00013 0.00265 -0.00356 -0.00079 1.90647 A41 1.91329 -0.00033 0.00040 -0.00320 -0.00271 1.91058 A42 1.86229 0.00024 0.00175 -0.00129 0.00041 1.86270 A43 1.99249 0.00345 0.00096 -0.00559 0.00202 1.99451 A44 2.00294 0.00110 0.02533 -0.02411 0.00786 2.01080 A45 2.24958 0.00028 -0.01046 0.03042 0.02663 2.27621 D1 0.41979 0.00055 0.00833 0.01204 0.02032 0.44010 D2 -2.74096 -0.00031 -0.00395 -0.00811 -0.01224 -2.75320 D3 2.60190 0.00042 0.00465 0.01499 0.01966 2.62156 D4 -0.55885 -0.00044 -0.00763 -0.00515 -0.01289 -0.57174 D5 -1.69507 0.00051 0.00777 0.01004 0.01783 -1.67724 D6 1.42737 -0.00035 -0.00450 -0.01011 -0.01472 1.41265 D7 -0.92322 -0.00048 -0.00394 -0.00215 -0.00609 -0.92931 D8 1.19186 -0.00024 -0.00280 -0.00310 -0.00593 1.18593 D9 -3.04713 -0.00043 -0.00108 -0.00483 -0.00588 -3.05301 D10 -3.06367 -0.00003 -0.00039 0.00210 0.00170 -3.06197 D11 -0.94858 0.00021 0.00075 0.00114 0.00186 -0.94672 D12 1.09561 0.00002 0.00248 -0.00059 0.00191 1.09752 D13 1.15217 0.00008 -0.00046 -0.00122 -0.00171 1.15046 D14 -3.01593 0.00032 0.00068 -0.00217 -0.00155 -3.01748 D15 -0.97174 0.00013 0.00241 -0.00391 -0.00150 -0.97324 D16 -3.13397 -0.00051 -0.00553 -0.00188 -0.00747 -3.14144 D17 0.08686 -0.00129 -0.01055 -0.01999 -0.03040 0.05646 D18 0.02525 0.00029 0.00620 0.01638 0.02226 0.04751 D19 -3.03711 -0.00049 0.00118 -0.00173 -0.00067 -3.03778 D20 -3.12039 -0.00142 -0.02038 0.02977 0.00899 -3.11140 D21 0.93577 0.00046 -0.00753 0.04548 0.03775 0.97352 D22 -1.02985 0.00054 -0.02478 0.06280 0.03834 -0.99151 D23 -0.05698 -0.00083 -0.01565 0.04791 0.03158 -0.02539 D24 -2.28401 0.00105 -0.00281 0.06362 0.06035 -2.22366 D25 2.03356 0.00113 -0.02005 0.08094 0.06094 2.09449 D26 3.07607 0.00135 0.00505 0.02610 0.03112 3.10719 D27 -0.07709 0.00105 0.01005 0.01086 0.02090 -0.05619 D28 0.01657 0.00078 -0.00019 0.00776 0.00766 0.02423 D29 -3.13659 0.00047 0.00481 -0.00749 -0.00255 -3.13914 D30 0.07262 0.00025 0.03279 -0.09582 -0.06210 0.01052 D31 3.06303 0.00294 0.05090 0.21635 0.26596 -2.95420 D32 2.33591 -0.00081 0.02382 -0.11350 -0.08882 2.24709 D33 -0.95687 0.00188 0.04193 0.19867 0.23923 -0.71763 D34 -2.02512 -0.00183 0.03770 -0.13159 -0.09349 -2.11861 D35 0.96529 0.00086 0.05581 0.18058 0.23457 1.19985 D36 0.82904 -0.01043 -0.07081 -0.16154 -0.23071 0.59833 D37 -2.57903 0.00602 0.13276 -0.15378 -0.01965 -2.59869 D38 -1.48006 -0.00860 -0.05843 -0.14978 -0.20947 -1.68953 D39 1.39505 0.00786 0.14514 -0.14203 0.00159 1.39663 D40 2.84003 -0.00909 -0.06294 -0.15454 -0.21746 2.62257 D41 -0.56805 0.00737 0.14063 -0.14679 -0.00640 -0.57445 D42 -0.04678 -0.00009 -0.03376 0.08494 0.05087 0.00409 D43 3.13401 -0.00056 -0.03175 0.05765 0.02595 -3.12322 D44 -3.03204 -0.00255 -0.05237 -0.23664 -0.28982 2.96132 D45 0.14876 -0.00302 -0.05036 -0.26393 -0.31475 -0.16599 D46 0.00362 0.00016 0.01740 -0.02661 -0.00903 -0.00541 D47 -3.10309 -0.00074 0.00607 -0.03444 -0.02800 -3.13108 D48 3.10624 0.00070 0.01551 0.00058 0.01580 3.12204 D49 -0.00047 -0.00020 0.00418 -0.00725 -0.00316 -0.00363 D50 0.01189 -0.00051 0.00006 -0.02151 -0.02100 -0.00912 D51 -3.11809 -0.00022 -0.00497 -0.00618 -0.01078 -3.12886 D52 3.11862 0.00040 0.01137 -0.01355 -0.00199 3.11663 D53 -0.01135 0.00069 0.00635 0.00178 0.00824 -0.00312 D54 -0.43477 -0.00002 -0.00766 0.00571 -0.00199 -0.43676 D55 -2.58235 0.00013 -0.00746 0.00259 -0.00491 -2.58726 D56 1.68571 0.00014 -0.00809 0.00612 -0.00206 1.68365 D57 2.69477 -0.00031 -0.00244 -0.01027 -0.01263 2.68214 D58 0.54719 -0.00016 -0.00224 -0.01339 -0.01555 0.53164 D59 -1.46793 -0.00015 -0.00286 -0.00986 -0.01270 -1.48063 D60 0.92496 0.00018 0.00504 -0.01040 -0.00542 0.91954 D61 -1.19584 0.00008 0.00513 -0.01005 -0.00493 -1.20077 D62 3.05209 0.00006 0.00125 -0.00462 -0.00344 3.04865 D63 3.05960 0.00001 0.00581 -0.01309 -0.00733 3.05227 D64 0.93880 -0.00008 0.00590 -0.01274 -0.00684 0.93196 D65 -1.09645 -0.00011 0.00202 -0.00732 -0.00535 -1.10180 D66 -1.17837 0.00000 0.00457 -0.00901 -0.00444 -1.18281 D67 2.98402 -0.00009 0.00467 -0.00866 -0.00395 2.98007 D68 0.94876 -0.00012 0.00079 -0.00324 -0.00246 0.94631 Item Value Threshold Converged? Maximum Force 0.033094 0.000450 NO RMS Force 0.004271 0.000300 NO Maximum Displacement 0.291372 0.001800 NO RMS Displacement 0.046187 0.001200 NO Predicted change in Energy=-6.866688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053610 0.032744 -0.057400 2 6 0 -0.147198 -0.009941 1.449754 3 6 0 1.157531 -0.064315 2.215781 4 6 0 1.062386 -0.106258 3.692369 5 6 0 2.316244 -0.119965 4.452991 6 6 0 3.508515 -0.082722 3.818261 7 6 0 3.543776 -0.025136 2.409402 8 6 0 2.382029 -0.009192 1.584820 9 6 0 2.484895 0.036999 0.076604 10 6 0 1.248374 -0.587264 -0.589823 11 1 0 1.245947 -1.667475 -0.405995 12 1 0 1.311082 -0.452785 -1.671344 13 1 0 3.401635 -0.470250 -0.239862 14 1 0 2.594312 1.086287 -0.232748 15 1 0 4.514372 -0.005936 1.918330 16 1 0 4.435931 -0.109922 4.379065 17 1 0 2.248517 -0.330497 5.517490 18 7 0 0.171378 -1.314060 4.204742 19 8 0 0.250015 -2.325897 3.516708 20 8 0 -0.426794 -1.111785 5.239043 21 1 0 0.488988 0.775272 4.025730 22 8 0 -1.175238 0.046730 2.097622 23 1 0 -0.946666 -0.451202 -0.459175 24 1 0 -0.120527 1.092180 -0.347577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510660 0.000000 3 C 2.577525 1.513960 0.000000 4 C 3.914784 2.549842 1.480244 0.000000 5 C 5.097368 3.885884 2.520084 1.466593 0.000000 6 C 5.265246 4.356531 2.845243 2.449479 1.351214 7 C 4.362298 3.813718 2.394407 2.794616 2.385809 8 C 2.937853 2.532831 1.378602 2.488502 2.871064 9 C 2.542043 2.969117 2.519571 3.888163 4.382448 10 C 1.537221 2.537873 2.855371 4.313134 5.175780 11 H 2.168205 2.851679 3.074353 4.389497 5.210573 12 H 2.168626 3.473318 3.909505 5.380645 6.215191 13 H 3.496429 3.957386 3.351264 4.589882 4.829456 14 H 2.855205 3.398295 3.063253 4.378984 4.846495 15 H 4.977094 4.685064 3.370500 3.882459 3.356975 16 H 6.313363 5.440215 3.928076 3.442727 2.121000 17 H 6.042444 4.731669 3.487461 2.188209 1.087229 18 N 4.475528 3.064666 2.547612 1.585941 2.467376 19 O 4.292974 3.129494 2.762382 2.370149 3.164185 20 O 5.431530 3.956128 3.570349 2.370853 3.020901 21 H 4.185416 2.767119 2.104227 1.103181 2.079150 22 O 2.429478 1.216475 2.338398 2.752015 4.214974 23 H 1.092326 2.116098 3.425305 4.624997 5.906410 24 H 1.100493 2.108502 3.088967 4.376837 5.518388 6 7 8 9 10 6 C 0.000000 7 C 1.410477 0.000000 8 C 2.502526 1.424726 0.000000 9 C 3.880996 2.562623 1.512426 0.000000 10 C 4.979358 3.818404 2.519606 1.537145 0.000000 11 H 5.047276 3.987951 2.829121 2.161741 1.095744 12 H 5.924645 4.671219 3.456343 2.161723 1.091652 13 H 4.077985 2.690154 2.140475 1.094471 2.184651 14 H 4.314281 3.019553 2.132766 1.099398 2.177115 15 H 2.151136 1.087924 2.158270 2.740908 4.158788 16 H 1.084132 2.163955 3.469361 4.726447 5.922688 17 H 2.129874 3.380999 3.948032 5.458404 6.193988 18 N 3.577995 4.032076 3.667922 4.921306 4.967495 19 O 3.967441 4.167552 3.693887 4.734162 4.569811 20 O 4.308624 4.995308 4.739044 6.037252 6.087445 21 H 3.145908 3.547520 3.187009 4.486010 4.872012 22 O 4.991483 4.729848 3.594474 4.181050 3.673990 23 H 6.187154 5.345496 3.931093 3.507279 2.203130 24 H 5.648411 4.719792 3.348128 2.842808 2.180161 11 12 13 14 15 11 H 0.000000 12 H 1.755227 0.000000 13 H 2.471425 2.533744 0.000000 14 H 3.071044 2.466776 1.753463 0.000000 15 H 4.341175 4.831822 2.472157 3.083297 0.000000 16 H 5.958085 6.818335 4.747008 5.107964 2.464180 17 H 6.154700 7.250729 5.873356 5.932292 4.265372 18 N 4.747473 6.047239 5.558874 5.596749 5.079417 19 O 4.100366 5.616965 5.242896 5.585442 5.110947 20 O 5.913823 7.155972 6.714673 6.625640 6.055176 21 H 5.116658 5.885628 5.313202 4.760646 4.610330 22 O 3.881847 4.542731 5.165160 4.552012 5.692679 23 H 2.507927 2.562573 4.353870 3.866997 5.972749 24 H 3.079993 2.487725 3.854662 2.717273 5.274702 16 17 18 19 20 16 H 0.000000 17 H 2.475772 0.000000 18 N 4.434722 2.646736 0.000000 19 O 4.814157 3.461035 1.226127 0.000000 20 O 5.038789 2.800934 1.211818 2.213272 0.000000 21 H 4.060391 2.558127 2.120903 3.151739 2.423173 22 O 6.059270 4.853854 2.846942 3.110388 3.430868 23 H 7.245508 6.778222 4.873055 4.555675 5.759889 24 H 6.674392 6.483471 5.157403 5.172355 6.013451 21 22 23 24 21 H 0.000000 22 O 2.649156 0.000000 23 H 4.866181 2.614841 0.000000 24 H 4.426935 2.860836 1.754135 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320368 -1.497766 -0.245766 2 6 0 0.832640 -1.349075 -0.461748 3 6 0 0.254414 0.042068 -0.311925 4 6 0 -1.203635 0.184353 -0.523989 5 6 0 -1.776034 1.530731 -0.421421 6 6 0 -0.989122 2.596357 -0.154981 7 6 0 0.397731 2.408894 0.020917 8 6 0 1.045331 1.142315 -0.058050 9 6 0 2.536002 1.003007 0.156255 10 6 0 2.901616 -0.401768 0.661971 11 1 0 2.523477 -0.527698 1.682660 12 1 0 3.987710 -0.498046 0.715208 13 1 0 2.875381 1.774200 0.854788 14 1 0 3.045192 1.208494 -0.796203 15 1 0 1.011324 3.279000 0.244519 16 1 0 -1.413894 3.589488 -0.062236 17 1 0 -2.860241 1.608517 -0.398806 18 7 0 -2.045954 -0.773566 0.418401 19 8 0 -1.551765 -0.953015 1.526085 20 8 0 -3.096923 -1.159881 -0.044987 21 1 0 -1.443857 -0.195669 -1.531405 22 8 0 0.072568 -2.238869 -0.793965 23 1 0 2.500908 -2.504054 0.138897 24 1 0 2.788777 -1.459855 -1.240875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0190778 0.6958585 0.4708101 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 898.3199131009 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.000782 -0.002449 -0.018026 Ang= -2.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005466 -0.005278 -0.002259 Ang= -0.91 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.094061129 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0092 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 -0.000073706 -0.000211851 0.001022698 2 6 0.002774584 0.001824353 0.001261285 3 6 -0.000583153 -0.000049673 -0.001002212 4 6 -0.002239077 0.010812041 -0.001975245 5 6 -0.013215170 -0.018480296 0.010076907 6 6 0.017890844 0.005634661 -0.007881180 7 6 -0.000120529 0.001834101 -0.001595787 8 6 0.001065809 -0.001117578 0.000560491 9 6 -0.000905114 0.000507796 0.001083194 10 6 -0.000052103 -0.000029147 0.000798799 11 1 -0.000100340 -0.000787780 0.000151550 12 1 -0.000340238 0.000333712 -0.001052446 13 1 0.000297307 -0.000674256 -0.000596185 14 1 0.000014725 0.000592277 -0.000245033 15 1 0.000685171 -0.000878088 -0.000067172 16 1 0.001225098 -0.000568543 -0.000296425 17 1 -0.000399634 0.007052948 0.001878090 18 7 -0.000777725 -0.011015756 -0.003926966 19 8 -0.004207340 0.012205321 0.011646337 20 8 0.003915238 -0.004734770 -0.005782777 21 1 -0.003434917 -0.001811990 -0.001246098 22 8 -0.000878145 -0.000319761 -0.001472147 23 1 -0.000563773 -0.000733440 -0.001207465 24 1 0.000022187 0.000615719 -0.000132212 ------------------------------------------------------------------- Cartesian Forces: Max 0.018480296 RMS 0.004968210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020230595 RMS 0.002685110 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -3.05D-03 DEPred=-6.87D-03 R= 4.45D-01 Trust test= 4.45D-01 RLast= 7.41D-01 DXMaxT set to 6.88D-01 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00322 0.00668 0.00727 0.00774 Eigenvalues --- 0.01187 0.01297 0.01553 0.01589 0.01999 Eigenvalues --- 0.02495 0.02845 0.03351 0.03407 0.03589 Eigenvalues --- 0.04382 0.04995 0.05073 0.05579 0.05774 Eigenvalues --- 0.06004 0.06861 0.08031 0.08179 0.09284 Eigenvalues --- 0.09592 0.10547 0.12239 0.15601 0.15932 Eigenvalues --- 0.16008 0.17848 0.19082 0.19633 0.20681 Eigenvalues --- 0.20817 0.22232 0.23812 0.24677 0.24799 Eigenvalues --- 0.24947 0.25573 0.27575 0.28517 0.28868 Eigenvalues --- 0.29250 0.29761 0.30811 0.31875 0.31891 Eigenvalues --- 0.31948 0.31974 0.31994 0.32024 0.33302 Eigenvalues --- 0.33371 0.34619 0.34730 0.43490 0.49704 Eigenvalues --- 0.50884 0.54227 0.57204 0.70931 0.89626 Eigenvalues --- 1.02418 RFO step: Lambda=-4.78015134D-03 EMin= 1.80820701D-03 Quartic linear search produced a step of -0.30134. Iteration 1 RMS(Cart)= 0.04205525 RMS(Int)= 0.00773496 Iteration 2 RMS(Cart)= 0.00721867 RMS(Int)= 0.00142655 Iteration 3 RMS(Cart)= 0.00008980 RMS(Int)= 0.00142331 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00142331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00030 0.00044 -0.00132 -0.00085 2.85388 R2 2.90493 -0.00098 -0.00159 -0.00079 -0.00240 2.90253 R3 2.06420 0.00123 0.00203 0.00002 0.00205 2.06625 R4 2.07963 0.00063 0.00109 0.00024 0.00134 2.08097 R5 2.86097 -0.00014 -0.00162 0.00224 0.00068 2.86165 R6 2.29880 -0.00006 0.00048 -0.00141 -0.00093 2.29787 R7 2.79726 0.00202 0.00703 -0.00836 -0.00119 2.79606 R8 2.60518 0.00272 0.00144 0.00120 0.00164 2.60682 R9 2.77146 0.00550 0.01132 -0.00005 0.01249 2.78395 R10 2.99699 0.00393 -0.01395 0.03930 0.02536 3.02235 R11 2.08471 -0.00004 0.00213 -0.00525 -0.00312 2.08159 R12 2.55342 0.02023 0.02299 0.02087 0.04488 2.59831 R13 2.05457 0.00050 0.00056 -0.00000 0.00055 2.05512 R14 2.66541 0.00062 -0.00033 -0.00026 -0.00080 2.66462 R15 2.04871 0.00091 0.00092 0.00100 0.00192 2.05063 R16 2.69234 0.00071 0.00020 -0.00222 -0.00321 2.68913 R17 2.05588 0.00063 0.00105 0.00014 0.00119 2.05707 R18 2.85807 0.00036 0.00111 -0.00102 0.00006 2.85813 R19 2.90478 -0.00010 -0.00046 -0.00018 -0.00072 2.90407 R20 2.06825 0.00073 0.00140 0.00002 0.00142 2.06967 R21 2.07756 0.00064 0.00133 -0.00028 0.00104 2.07860 R22 2.07066 0.00080 0.00140 0.00023 0.00163 2.07228 R23 2.06292 0.00106 0.00200 -0.00018 0.00182 2.06474 R24 2.31704 -0.01688 -0.00971 -0.01759 -0.02730 2.28974 R25 2.29000 -0.00766 -0.00286 0.00003 -0.00283 2.28718 A1 1.96777 -0.00001 -0.00077 0.00001 -0.00082 1.96694 A2 1.87947 0.00073 0.00192 0.00262 0.00457 1.88404 A3 1.86137 -0.00016 0.00131 -0.00106 0.00027 1.86164 A4 1.96749 -0.00074 -0.00219 -0.00151 -0.00371 1.96378 A5 1.92672 0.00013 -0.00068 0.00100 0.00036 1.92708 A6 1.85440 0.00009 0.00070 -0.00108 -0.00038 1.85401 A7 2.04028 0.00118 0.00358 -0.00086 0.00277 2.04305 A8 2.19245 -0.00253 -0.00775 0.00464 -0.00316 2.18930 A9 2.04936 0.00136 0.00427 -0.00337 0.00085 2.05021 A10 2.03795 -0.00044 0.00327 -0.00808 -0.00507 2.03288 A11 2.13229 -0.00106 -0.00315 0.00129 -0.00203 2.13026 A12 2.11154 0.00151 -0.00034 0.00680 0.00692 2.11846 A13 2.05179 -0.00101 -0.00283 -0.00386 -0.00487 2.04693 A14 1.96055 0.00251 0.00352 -0.00795 -0.00554 1.95501 A15 1.88831 -0.00050 -0.00571 0.02727 0.02104 1.90935 A16 1.88142 -0.00222 0.00032 -0.01859 -0.01927 1.86215 A17 1.87038 0.00241 -0.00382 0.03423 0.02968 1.90006 A18 1.79150 -0.00117 0.00967 -0.03249 -0.02222 1.76927 A19 2.10656 -0.00169 -0.00230 0.00008 -0.00680 2.09976 A20 2.04468 0.00096 0.00411 0.01131 0.00520 2.04987 A21 2.11792 0.00137 0.00060 0.02007 0.01027 2.12819 A22 2.08563 -0.00200 -0.00341 -0.00223 -0.00325 2.08238 A23 2.10730 0.00187 0.00173 0.00377 0.00427 2.11158 A24 2.09016 0.00013 0.00147 -0.00166 -0.00140 2.08876 A25 2.16298 0.00028 0.00142 -0.00220 -0.00071 2.16227 A26 2.06450 -0.00043 -0.00185 0.00082 -0.00109 2.06341 A27 2.05560 0.00015 0.00043 0.00152 0.00189 2.05750 A28 2.04759 0.00293 0.00540 0.00150 0.00601 2.05359 A29 2.11535 -0.00089 -0.00151 -0.00061 -0.00171 2.11364 A30 2.12003 -0.00203 -0.00383 -0.00074 -0.00411 2.11592 A31 1.94467 0.00097 0.00204 -0.00108 0.00083 1.94550 A32 1.90833 -0.00011 0.00103 -0.00057 0.00052 1.90884 A33 1.89285 -0.00013 0.00005 0.00170 0.00176 1.89461 A34 1.93929 -0.00072 -0.00244 -0.00231 -0.00470 1.93459 A35 1.92376 -0.00028 -0.00124 0.00250 0.00129 1.92505 A36 1.85211 0.00025 0.00054 -0.00011 0.00042 1.85253 A37 1.94697 -0.00029 -0.00335 0.00325 -0.00020 1.94677 A38 1.91520 0.00024 0.00086 -0.00083 0.00003 1.91523 A39 1.91995 -0.00039 -0.00103 -0.00086 -0.00184 1.91812 A40 1.90647 0.00009 0.00177 -0.00136 0.00044 1.90691 A41 1.91058 0.00034 0.00105 0.00027 0.00137 1.91195 A42 1.86270 0.00002 0.00089 -0.00065 0.00023 1.86293 A43 1.99451 0.00402 -0.00005 0.01175 0.00924 2.00375 A44 2.01080 0.00153 0.01226 -0.02470 -0.01489 1.99591 A45 2.27621 -0.00557 -0.01406 0.00047 -0.01612 2.26009 D1 0.44010 0.00001 -0.00131 -0.00431 -0.00560 0.43451 D2 -2.75320 0.00036 0.00141 0.00525 0.00671 -2.74649 D3 2.62156 -0.00040 -0.00324 -0.00432 -0.00756 2.61401 D4 -0.57174 -0.00005 -0.00052 0.00524 0.00475 -0.56699 D5 -1.67724 -0.00004 -0.00089 -0.00485 -0.00573 -1.68296 D6 1.41265 0.00032 0.00183 0.00471 0.00658 1.41923 D7 -0.92931 0.00016 -0.00044 0.00218 0.00174 -0.92757 D8 1.18593 0.00025 0.00017 0.00204 0.00219 1.18812 D9 -3.05301 0.00018 0.00115 0.00025 0.00140 -3.05161 D10 -3.06197 -0.00025 -0.00074 -0.00015 -0.00087 -3.06284 D11 -0.94672 -0.00016 -0.00013 -0.00029 -0.00042 -0.94715 D12 1.09752 -0.00022 0.00086 -0.00208 -0.00121 1.09631 D13 1.15046 0.00004 0.00025 0.00153 0.00179 1.15225 D14 -3.01748 0.00013 0.00086 0.00139 0.00223 -3.01525 D15 -0.97324 0.00006 0.00184 -0.00040 0.00145 -0.97179 D16 -3.14144 0.00015 -0.00094 0.00345 0.00261 -3.13883 D17 0.05646 0.00012 0.00307 0.00289 0.00597 0.06243 D18 0.04751 -0.00005 -0.00313 -0.00554 -0.00856 0.03894 D19 -3.03778 -0.00008 0.00088 -0.00610 -0.00520 -3.04298 D20 -3.11140 -0.00074 -0.01448 -0.01086 -0.02561 -3.13701 D21 0.97352 0.00097 -0.01573 0.02672 0.01096 0.98448 D22 -0.99151 0.00135 -0.02586 0.05411 0.02851 -0.96300 D23 -0.02539 -0.00080 -0.01856 -0.01049 -0.02925 -0.05464 D24 -2.22366 0.00092 -0.01981 0.02709 0.00731 -2.21635 D25 2.09449 0.00129 -0.02994 0.05448 0.02487 2.11936 D26 3.10719 -0.00014 -0.00646 -0.00910 -0.01560 3.09159 D27 -0.05619 -0.00003 -0.00049 -0.00096 -0.00147 -0.05766 D28 0.02423 -0.00011 -0.00242 -0.00920 -0.01168 0.01255 D29 -3.13914 0.00000 0.00355 -0.00106 0.00245 -3.13669 D30 0.01052 0.00168 0.03765 0.03829 0.07589 0.08642 D31 -2.95420 -0.00244 -0.05075 -0.16019 -0.20998 3.11901 D32 2.24709 0.00232 0.04052 0.00703 0.04732 2.29441 D33 -0.71763 -0.00180 -0.04788 -0.19145 -0.23855 -0.95618 D34 -2.11861 0.00109 0.04994 -0.02278 0.02637 -2.09224 D35 1.19985 -0.00303 -0.03846 -0.22126 -0.25950 0.94035 D36 0.59833 -0.00090 0.02863 -0.08314 -0.05391 0.54442 D37 -2.59869 -0.00144 0.08259 -0.29055 -0.20699 -2.80568 D38 -1.68953 0.00032 0.02938 -0.05642 -0.02794 -1.71748 D39 1.39663 -0.00023 0.08334 -0.26383 -0.18102 1.21561 D40 2.62257 -0.00102 0.02918 -0.07318 -0.04425 2.57832 D41 -0.57445 -0.00156 0.08314 -0.28059 -0.19733 -0.77178 D42 0.00409 -0.00157 -0.03482 -0.04448 -0.07936 -0.07527 D43 -3.12322 -0.00122 -0.02616 -0.03439 -0.06069 3.09927 D44 2.96132 0.00266 0.05709 0.16141 0.21900 -3.10286 D45 -0.16599 0.00302 0.06576 0.17149 0.23767 0.07168 D46 -0.00541 0.00056 0.01277 0.02393 0.03677 0.03136 D47 -3.13108 0.00090 0.01194 0.01344 0.02533 -3.10576 D48 3.12204 0.00022 0.00419 0.01399 0.01840 3.14044 D49 -0.00363 0.00056 0.00337 0.00350 0.00695 0.00332 D50 -0.00912 0.00034 0.00636 0.00381 0.01007 0.00095 D51 -3.12886 0.00021 0.00038 -0.00436 -0.00412 -3.13298 D52 3.11663 -0.00001 0.00717 0.01424 0.02145 3.13808 D53 -0.00312 -0.00013 0.00118 0.00608 0.00727 0.00415 D54 -0.43676 -0.00017 -0.00382 0.00088 -0.00294 -0.43970 D55 -2.58726 0.00017 -0.00283 0.00494 0.00210 -2.58516 D56 1.68365 0.00001 -0.00405 0.00445 0.00037 1.68402 D57 2.68214 0.00001 0.00240 0.00939 0.01182 2.69396 D58 0.53164 0.00035 0.00339 0.01345 0.01687 0.54851 D59 -1.48063 0.00018 0.00217 0.01295 0.01513 -1.46550 D60 0.91954 0.00040 0.00454 -0.00060 0.00389 0.92343 D61 -1.20077 0.00022 0.00445 -0.00075 0.00368 -1.19709 D62 3.04865 -0.00004 0.00176 0.00065 0.00238 3.05103 D63 3.05227 0.00043 0.00556 -0.00372 0.00182 3.05409 D64 0.93196 0.00025 0.00547 -0.00387 0.00161 0.93357 D65 -1.10180 -0.00002 0.00278 -0.00247 0.00030 -1.10149 D66 -1.18281 0.00012 0.00398 -0.00370 0.00026 -1.18255 D67 2.98007 -0.00006 0.00389 -0.00385 0.00005 2.98011 D68 0.94631 -0.00033 0.00119 -0.00245 -0.00126 0.94505 Item Value Threshold Converged? Maximum Force 0.020231 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.280208 0.001800 NO RMS Displacement 0.044521 0.001200 NO Predicted change in Energy=-4.174751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048289 0.044104 -0.064203 2 6 0 -0.144935 0.004074 1.442378 3 6 0 1.155841 -0.067105 2.214440 4 6 0 1.046028 -0.109390 3.689366 5 6 0 2.300996 -0.172806 4.458362 6 6 0 3.513586 -0.088548 3.815669 7 6 0 3.545903 -0.033149 2.407075 8 6 0 2.383305 -0.021943 1.586556 9 6 0 2.488151 0.027473 0.078548 10 6 0 1.249069 -0.586461 -0.591832 11 1 0 1.236732 -1.667500 -0.408135 12 1 0 1.314586 -0.451924 -1.674152 13 1 0 3.399721 -0.489738 -0.239317 14 1 0 2.608415 1.076467 -0.229735 15 1 0 4.516490 -0.001001 1.915265 16 1 0 4.443702 -0.094808 4.374587 17 1 0 2.224294 -0.182217 5.543135 18 7 0 0.139379 -1.328819 4.188296 19 8 0 0.172397 -2.310443 3.478726 20 8 0 -0.282802 -1.208148 5.316162 21 1 0 0.458332 0.754821 4.037388 22 8 0 -1.175818 0.063215 2.084559 23 1 0 -0.942644 -0.434797 -0.472040 24 1 0 -0.106548 1.104254 -0.356314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510208 0.000000 3 C 2.579634 1.514320 0.000000 4 C 3.912847 2.545629 1.479613 0.000000 5 C 5.100959 3.887162 2.521456 1.473201 0.000000 6 C 5.268582 4.361865 2.850150 2.470876 1.374965 7 C 4.362499 3.815011 2.398052 2.810597 2.403555 8 C 2.939731 2.532481 1.379472 2.493544 2.876943 9 C 2.540508 2.965421 2.519132 3.890560 4.388384 10 C 1.535951 2.535743 2.855449 4.312480 5.175145 11 H 2.167754 2.850888 3.073387 4.387892 5.200920 12 H 2.166889 3.471440 3.910810 5.381150 6.217607 13 H 3.493484 3.954306 3.351797 4.595551 4.834857 14 H 2.855040 3.395133 3.064591 4.382541 4.861424 15 H 4.975695 4.685353 3.374587 3.899140 3.377170 16 H 6.316655 5.446395 3.934085 3.466111 2.145761 17 H 6.054592 4.739637 3.497863 2.197742 1.087522 18 N 4.472570 3.065535 2.553669 1.599360 2.466149 19 O 4.259688 3.099098 2.756474 2.377443 3.171768 20 O 5.529146 4.061366 3.604491 2.370554 2.912691 21 H 4.193427 2.767965 2.117834 1.101529 2.105498 22 O 2.426698 1.215982 2.338907 2.746234 4.216501 23 H 1.093411 2.119893 3.428705 4.623636 5.907513 24 H 1.101200 2.108829 3.094266 4.378229 5.532473 6 7 8 9 10 6 C 0.000000 7 C 1.410054 0.000000 8 C 2.500184 1.423029 0.000000 9 C 3.876990 2.558232 1.512456 0.000000 10 C 4.980163 3.817728 2.520029 1.536765 0.000000 11 H 5.051503 3.991088 2.828653 2.162370 1.096605 12 H 5.925013 4.670177 3.458216 2.163107 1.092615 13 H 4.076375 2.689467 2.141437 1.095220 2.181496 14 H 4.306030 3.010464 2.134501 1.099950 2.178134 15 H 2.150585 1.088554 2.158465 2.736513 4.159849 16 H 1.085147 2.163550 3.467515 4.721767 5.925599 17 H 2.157588 3.406427 3.963015 5.474970 6.225134 18 N 3.614194 4.056589 3.675891 4.924052 4.963077 19 O 4.026648 4.208925 3.702114 4.731784 4.549812 20 O 4.232912 4.949990 4.735522 6.052895 6.134943 21 H 3.177264 3.579373 3.211768 4.507950 4.884054 22 O 5.001028 4.733703 3.594803 4.177322 3.669499 23 H 6.193733 5.347680 3.933218 3.505309 2.200218 24 H 5.650981 4.719152 3.352973 2.842714 2.179836 11 12 13 14 15 11 H 0.000000 12 H 1.756840 0.000000 13 H 2.468632 2.531397 0.000000 14 H 3.072897 2.469071 1.754781 0.000000 15 H 4.351117 4.831091 2.475533 3.066384 0.000000 16 H 5.969292 6.819541 4.746997 5.093127 2.462186 17 H 6.212806 7.279391 5.908718 5.920968 4.295165 18 N 4.737728 6.043042 5.562162 5.603618 5.107727 19 O 4.080916 5.595610 5.249232 5.581938 5.162275 20 O 5.940334 7.210272 6.703764 6.658497 6.004708 21 H 5.122130 5.900092 5.337687 4.789013 4.641478 22 O 3.876763 4.538214 5.161561 4.550061 5.695187 23 H 2.504660 2.557431 4.348944 3.866866 5.974073 24 H 3.080537 2.485560 3.853365 2.718054 5.268220 16 17 18 19 20 16 H 0.000000 17 H 2.509765 0.000000 18 N 4.481594 2.738093 0.000000 19 O 4.894451 3.605746 1.211679 0.000000 20 O 4.946305 2.718378 1.210323 2.190533 0.000000 21 H 4.088856 2.502785 2.113306 3.128851 2.457192 22 O 6.070272 4.856206 2.844857 3.065231 3.585680 23 H 7.253834 6.802619 4.867113 4.513305 5.876798 24 H 6.672626 6.472350 5.160795 5.142519 6.128234 21 22 23 24 21 H 0.000000 22 O 2.638618 0.000000 23 H 4.869586 2.615069 0.000000 24 H 4.443625 2.860937 1.755315 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351969 -1.461664 -0.252993 2 6 0 0.864714 -1.333847 -0.482042 3 6 0 0.258064 0.043690 -0.316112 4 6 0 -1.200386 0.153509 -0.539978 5 6 0 -1.808181 1.486970 -0.389015 6 6 0 -1.017808 2.587120 -0.153410 7 6 0 0.369021 2.413564 0.033232 8 6 0 1.028431 1.154810 -0.042448 9 6 0 2.519855 1.036185 0.179150 10 6 0 2.905377 -0.367436 0.671967 11 1 0 2.520393 -0.512260 1.688508 12 1 0 3.993345 -0.447368 0.733161 13 1 0 2.843164 1.802021 0.892223 14 1 0 3.033357 1.262847 -0.766805 15 1 0 0.972942 3.292335 0.252304 16 1 0 -1.449828 3.579793 -0.079231 17 1 0 -2.876236 1.574931 -0.574011 18 7 0 -2.028023 -0.838076 0.403275 19 8 0 -1.518343 -1.059115 1.480092 20 8 0 -3.155697 -1.061876 0.024929 21 1 0 -1.447837 -0.239709 -1.538734 22 8 0 0.124183 -2.235201 -0.825244 23 1 0 2.549386 -2.468578 0.124762 24 1 0 2.829998 -1.405353 -1.243426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0251393 0.6903080 0.4687390 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 897.6901689625 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 -0.004207 -0.000036 -0.005436 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.094987527 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0092 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 -0.000458382 0.000717142 0.000357199 2 6 0.003079839 -0.000789660 0.000428258 3 6 -0.001310255 0.001283238 -0.000981198 4 6 -0.000420991 0.004995279 -0.004176765 5 6 0.002287901 0.008917906 0.000144069 6 6 -0.002225648 -0.002774960 0.001129792 7 6 0.000612377 -0.000026208 0.001050247 8 6 -0.001073455 -0.000407316 -0.000353992 9 6 -0.000407803 -0.000177014 0.000332298 10 6 0.000095994 -0.000150778 0.000192601 11 1 -0.000041933 -0.000255664 0.000069504 12 1 -0.000155392 0.000158524 -0.000456385 13 1 0.000120529 -0.000234664 -0.000267726 14 1 -0.000054932 0.000263107 -0.000063678 15 1 0.000215095 -0.000138179 0.000083762 16 1 -0.000233390 0.000289983 0.000294958 17 1 0.000374803 -0.004136880 -0.000248741 18 7 0.016536235 -0.011344826 0.012187688 19 8 -0.008327099 0.001159840 -0.003627766 20 8 -0.006249709 0.002978071 -0.004468696 21 1 -0.000392319 -0.000563071 -0.000740944 22 8 -0.001779261 0.000358472 -0.000351840 23 1 -0.000276058 -0.000287072 -0.000352488 24 1 0.000083856 0.000164728 -0.000180156 ------------------------------------------------------------------- Cartesian Forces: Max 0.016536235 RMS 0.003506827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006540101 RMS 0.001513007 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.26D-04 DEPred=-4.17D-03 R= 2.22D-01 Trust test= 2.22D-01 RLast= 6.53D-01 DXMaxT set to 6.88D-01 ITU= 0 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00326 0.00669 0.00765 0.01047 Eigenvalues --- 0.01222 0.01523 0.01577 0.01899 0.02042 Eigenvalues --- 0.02492 0.02863 0.03349 0.03411 0.03807 Eigenvalues --- 0.04391 0.05032 0.05374 0.05595 0.05991 Eigenvalues --- 0.06954 0.07035 0.08032 0.08174 0.09279 Eigenvalues --- 0.09569 0.10540 0.12238 0.15759 0.15953 Eigenvalues --- 0.16007 0.17216 0.19106 0.19746 0.20545 Eigenvalues --- 0.20773 0.22211 0.23029 0.24330 0.24770 Eigenvalues --- 0.24939 0.25491 0.27689 0.28507 0.28869 Eigenvalues --- 0.29266 0.29757 0.30800 0.31876 0.31890 Eigenvalues --- 0.31948 0.31973 0.31994 0.32023 0.33302 Eigenvalues --- 0.33356 0.34608 0.34730 0.36518 0.49772 Eigenvalues --- 0.50478 0.54196 0.57127 0.70868 0.87167 Eigenvalues --- 1.02362 RFO step: Lambda=-2.21685309D-03 EMin= 2.13574976D-03 Quartic linear search produced a step of -0.41414. Iteration 1 RMS(Cart)= 0.02272318 RMS(Int)= 0.00119002 Iteration 2 RMS(Cart)= 0.00131837 RMS(Int)= 0.00068710 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00068710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85388 0.00002 0.00035 -0.00041 -0.00005 2.85383 R2 2.90253 -0.00019 0.00099 -0.00237 -0.00133 2.90120 R3 2.06625 0.00048 -0.00085 0.00380 0.00295 2.06920 R4 2.08097 0.00020 -0.00055 0.00184 0.00128 2.08225 R5 2.86165 -0.00035 -0.00028 0.00258 0.00225 2.86390 R6 2.29787 0.00134 0.00039 -0.00024 0.00014 2.29802 R7 2.79606 0.00043 0.00049 0.00103 0.00137 2.79743 R8 2.60682 -0.00035 -0.00068 0.00041 0.00003 2.60685 R9 2.78395 0.00050 -0.00517 0.01383 0.00813 2.79207 R10 3.02235 0.00566 -0.01050 0.01961 0.00911 3.03146 R11 2.08159 -0.00047 0.00129 -0.00034 0.00095 2.08254 R12 2.59831 -0.00327 -0.01859 0.01831 -0.00062 2.59769 R13 2.05512 -0.00024 -0.00023 0.00018 -0.00005 2.05507 R14 2.66462 -0.00001 0.00033 -0.00042 0.00010 2.66472 R15 2.05063 -0.00005 -0.00079 0.00116 0.00036 2.05099 R16 2.68913 0.00159 0.00133 0.00158 0.00343 2.69256 R17 2.05707 0.00015 -0.00049 0.00155 0.00106 2.05813 R18 2.85813 0.00029 -0.00002 0.00142 0.00139 2.85952 R19 2.90407 0.00005 0.00030 -0.00040 -0.00005 2.90401 R20 2.06967 0.00029 -0.00059 0.00261 0.00202 2.07169 R21 2.07860 0.00026 -0.00043 0.00210 0.00167 2.08027 R22 2.07228 0.00026 -0.00067 0.00246 0.00179 2.07407 R23 2.06474 0.00046 -0.00075 0.00360 0.00284 2.06759 R24 2.28974 0.00096 0.01131 -0.02521 -0.01391 2.27583 R25 2.28718 -0.00169 0.00117 -0.00541 -0.00424 2.28293 A1 1.96694 -0.00025 0.00034 -0.00097 -0.00061 1.96634 A2 1.88404 0.00027 -0.00189 0.00580 0.00389 1.88793 A3 1.86164 0.00014 -0.00011 -0.00005 -0.00016 1.86148 A4 1.96378 -0.00017 0.00154 -0.00461 -0.00306 1.96072 A5 1.92708 0.00004 -0.00015 -0.00001 -0.00018 1.92690 A6 1.85401 0.00001 0.00016 0.00021 0.00038 1.85439 A7 2.04305 0.00042 -0.00115 0.00313 0.00190 2.04494 A8 2.18930 -0.00166 0.00131 -0.00954 -0.00819 2.18110 A9 2.05021 0.00122 -0.00035 0.00686 0.00655 2.05676 A10 2.03288 0.00122 0.00210 0.00483 0.00726 2.04015 A11 2.13026 -0.00010 0.00084 -0.00331 -0.00234 2.12792 A12 2.11846 -0.00110 -0.00287 -0.00155 -0.00488 2.11358 A13 2.04693 0.00082 0.00202 0.00235 0.00341 2.05034 A14 1.95501 0.00089 0.00230 0.00657 0.00933 1.96434 A15 1.90935 -0.00053 -0.00871 -0.00006 -0.00837 1.90097 A16 1.86215 -0.00132 0.00798 -0.01116 -0.00270 1.85945 A17 1.90006 0.00007 -0.01229 0.01259 0.00068 1.90074 A18 1.76927 -0.00006 0.00920 -0.01223 -0.00331 1.76596 A19 2.09976 0.00023 0.00282 -0.00237 0.00153 2.10129 A20 2.04987 0.00036 -0.00215 0.00376 0.00520 2.05507 A21 2.12819 -0.00036 -0.00425 -0.00080 -0.00147 2.12672 A22 2.08238 0.00005 0.00135 -0.00344 -0.00303 2.07935 A23 2.11158 -0.00038 -0.00177 0.00122 -0.00006 2.11152 A24 2.08876 0.00033 0.00058 0.00196 0.00303 2.09179 A25 2.16227 0.00026 0.00029 0.00263 0.00286 2.16513 A26 2.06341 -0.00031 0.00045 -0.00396 -0.00348 2.05992 A27 2.05750 0.00005 -0.00078 0.00132 0.00057 2.05806 A28 2.05359 -0.00017 -0.00249 0.00513 0.00288 2.05647 A29 2.11364 -0.00018 0.00071 -0.00235 -0.00181 2.11183 A30 2.11592 0.00035 0.00170 -0.00274 -0.00106 2.11486 A31 1.94550 0.00024 -0.00034 0.00380 0.00347 1.94897 A32 1.90884 0.00010 -0.00021 0.00179 0.00157 1.91042 A33 1.89461 -0.00010 -0.00073 -0.00008 -0.00081 1.89380 A34 1.93459 -0.00028 0.00195 -0.00457 -0.00263 1.93196 A35 1.92505 -0.00005 -0.00053 -0.00161 -0.00215 1.92289 A36 1.85253 0.00009 -0.00017 0.00061 0.00043 1.85296 A37 1.94677 -0.00015 0.00008 -0.00282 -0.00269 1.94409 A38 1.91523 0.00005 -0.00001 0.00130 0.00128 1.91651 A39 1.91812 -0.00011 0.00076 -0.00254 -0.00180 1.91632 A40 1.90691 0.00002 -0.00018 0.00169 0.00150 1.90841 A41 1.91195 0.00018 -0.00057 0.00188 0.00129 1.91324 A42 1.86293 0.00001 -0.00009 0.00067 0.00059 1.86352 A43 2.00375 0.00433 -0.00383 0.02921 0.02207 2.02582 A44 1.99591 -0.00004 0.00617 0.00344 0.00630 2.00221 A45 2.26009 -0.00153 0.00668 -0.00932 -0.00596 2.25413 D1 0.43451 0.00029 0.00232 -0.00439 -0.00208 0.43242 D2 -2.74649 0.00000 -0.00278 0.00990 0.00709 -2.73940 D3 2.61401 0.00009 0.00313 -0.00670 -0.00357 2.61043 D4 -0.56699 -0.00020 -0.00197 0.00759 0.00560 -0.56139 D5 -1.68296 0.00029 0.00237 -0.00376 -0.00139 -1.68435 D6 1.41923 0.00001 -0.00273 0.01053 0.00778 1.42701 D7 -0.92757 0.00005 -0.00072 -0.00059 -0.00133 -0.92890 D8 1.18812 0.00001 -0.00090 0.00056 -0.00034 1.18778 D9 -3.05161 -0.00001 -0.00058 0.00066 0.00007 -3.05154 D10 -3.06284 0.00002 0.00036 -0.00403 -0.00368 -3.06652 D11 -0.94715 -0.00001 0.00017 -0.00287 -0.00270 -0.94984 D12 1.09631 -0.00003 0.00050 -0.00278 -0.00229 1.09402 D13 1.15225 0.00009 -0.00074 -0.00130 -0.00205 1.15019 D14 -3.01525 0.00006 -0.00092 -0.00015 -0.00107 -3.01632 D15 -0.97179 0.00004 -0.00060 -0.00005 -0.00066 -0.97245 D16 -3.13883 -0.00012 -0.00108 0.01272 0.01163 -3.12719 D17 0.06243 -0.00027 -0.00247 0.01342 0.01095 0.07338 D18 0.03894 0.00021 0.00355 -0.00002 0.00347 0.04241 D19 -3.04298 0.00006 0.00215 0.00067 0.00279 -3.04019 D20 -3.13701 0.00031 0.01060 0.04541 0.05619 -3.08082 D21 0.98448 0.00068 -0.00454 0.05321 0.04868 1.03316 D22 -0.96300 0.00057 -0.01181 0.06445 0.05252 -0.91049 D23 -0.05464 0.00049 0.01211 0.04465 0.05695 0.00231 D24 -2.21635 0.00086 -0.00303 0.05245 0.04945 -2.16690 D25 2.11936 0.00076 -0.01030 0.06369 0.05328 2.17264 D26 3.09159 0.00030 0.00646 -0.02169 -0.01516 3.07642 D27 -0.05766 0.00008 0.00061 -0.01465 -0.01403 -0.07169 D28 0.01255 0.00006 0.00484 -0.02117 -0.01628 -0.00373 D29 -3.13669 -0.00015 -0.00102 -0.01413 -0.01515 3.13135 D30 0.08642 -0.00095 -0.03143 -0.04415 -0.07572 0.01070 D31 3.11901 0.00125 0.08696 -0.03828 0.04856 -3.11561 D32 2.29441 -0.00026 -0.01960 -0.04310 -0.06278 2.23163 D33 -0.95618 0.00193 0.09879 -0.03724 0.06150 -0.89469 D34 -2.09224 -0.00091 -0.01092 -0.05678 -0.06751 -2.15975 D35 0.94035 0.00129 0.10747 -0.05091 0.05677 0.99712 D36 0.54442 -0.00586 0.02233 -0.14648 -0.12460 0.41982 D37 -2.80568 0.00601 0.08572 -0.04577 0.03961 -2.76607 D38 -1.71748 -0.00654 0.01157 -0.14566 -0.13376 -1.85124 D39 1.21561 0.00533 0.07497 -0.04495 0.03045 1.24606 D40 2.57832 -0.00612 0.01833 -0.15050 -0.13220 2.44612 D41 -0.77178 0.00575 0.08172 -0.04979 0.03201 -0.73977 D42 -0.07527 0.00094 0.03287 0.02093 0.05374 -0.02154 D43 3.09927 0.00078 0.02513 0.03039 0.05546 -3.12846 D44 -3.10286 -0.00140 -0.09070 0.01450 -0.07619 3.10413 D45 0.07168 -0.00156 -0.09843 0.02397 -0.07447 -0.00279 D46 0.03136 -0.00036 -0.01523 0.00471 -0.01056 0.02080 D47 -3.10576 -0.00017 -0.01049 0.00810 -0.00241 -3.10817 D48 3.14044 -0.00021 -0.00762 -0.00464 -0.01232 3.12812 D49 0.00332 -0.00002 -0.00288 -0.00125 -0.00417 -0.00085 D50 0.00095 -0.00014 -0.00417 -0.00453 -0.00870 -0.00775 D51 -3.13298 0.00008 0.00171 -0.01157 -0.00983 3.14037 D52 3.13808 -0.00033 -0.00888 -0.00792 -0.01685 3.12123 D53 0.00415 -0.00012 -0.00301 -0.01497 -0.01799 -0.01384 D54 -0.43970 0.00004 0.00122 0.00626 0.00750 -0.43221 D55 -2.58516 0.00017 -0.00087 0.00826 0.00739 -2.57776 D56 1.68402 0.00006 -0.00015 0.00661 0.00647 1.69049 D57 2.69396 -0.00019 -0.00490 0.01358 0.00869 2.70265 D58 0.54851 -0.00006 -0.00699 0.01558 0.00858 0.55709 D59 -1.46550 -0.00016 -0.00627 0.01393 0.00766 -1.45783 D60 0.92343 -0.00000 -0.00161 0.00224 0.00064 0.92407 D61 -1.19709 0.00001 -0.00152 0.00130 -0.00023 -1.19732 D62 3.05103 -0.00012 -0.00098 -0.00155 -0.00253 3.04850 D63 3.05409 0.00009 -0.00075 0.00396 0.00321 3.05730 D64 0.93357 0.00011 -0.00067 0.00302 0.00235 0.93591 D65 -1.10149 -0.00002 -0.00013 0.00017 0.00004 -1.10145 D66 -1.18255 0.00000 -0.00011 0.00092 0.00082 -1.18173 D67 2.98011 0.00002 -0.00002 -0.00003 -0.00005 2.98006 D68 0.94505 -0.00011 0.00052 -0.00287 -0.00235 0.94270 Item Value Threshold Converged? Maximum Force 0.006540 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.105115 0.001800 NO RMS Displacement 0.022486 0.001200 NO Predicted change in Energy=-2.193354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046409 0.056009 -0.067873 2 6 0 -0.145693 0.023197 1.438685 3 6 0 1.152479 -0.062409 2.215987 4 6 0 1.047189 -0.113178 3.691700 5 6 0 2.306038 -0.117181 4.465194 6 6 0 3.518773 -0.062230 3.820309 7 6 0 3.546031 -0.028534 2.410868 8 6 0 2.381251 -0.023235 1.590235 9 6 0 2.486463 0.015346 0.081198 10 6 0 1.244170 -0.591213 -0.589886 11 1 0 1.220599 -1.672246 -0.401661 12 1 0 1.311781 -0.460927 -1.674114 13 1 0 3.394045 -0.511936 -0.235217 14 1 0 2.614830 1.062410 -0.233467 15 1 0 4.517150 -0.017234 1.917950 16 1 0 4.449494 -0.076843 4.378435 17 1 0 2.234421 -0.179372 5.548544 18 7 0 0.192118 -1.369860 4.204530 19 8 0 0.135051 -2.311941 3.456458 20 8 0 -0.265370 -1.249783 5.316167 21 1 0 0.420312 0.725966 4.034252 22 8 0 -1.182608 0.090262 2.070434 23 1 0 -0.944666 -0.415755 -0.479622 24 1 0 -0.091554 1.116300 -0.364322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510182 0.000000 3 C 2.582126 1.515512 0.000000 4 C 3.919053 2.552968 1.480335 0.000000 5 C 5.110059 3.897492 2.528365 1.477501 0.000000 6 C 5.276596 4.371241 2.858881 2.475452 1.374636 7 C 4.365424 3.817936 2.401711 2.809253 2.401187 8 C 2.940941 2.531910 1.379486 2.490776 2.877477 9 C 2.537581 2.961600 2.518508 3.888927 4.389708 10 C 1.535248 2.534623 2.856740 4.312690 5.187109 11 H 2.168776 2.850991 3.073808 4.383648 5.223283 12 H 2.166082 3.471040 3.913704 5.383577 6.228789 13 H 3.491030 3.951969 3.351879 4.592104 4.840811 14 H 2.849993 3.390655 3.066515 4.387077 4.854298 15 H 4.977442 4.687582 3.378147 3.898207 3.374531 16 H 6.324591 5.455995 3.942930 3.471110 2.145591 17 H 6.066443 4.753621 3.505740 2.204942 1.087494 18 N 4.510369 3.115225 2.566326 1.604179 2.470993 19 O 4.249827 3.098887 2.763029 2.392048 3.247723 20 O 5.544450 4.082851 3.609885 2.377725 2.935826 21 H 4.182595 2.747947 2.112745 1.102034 2.110111 22 O 2.421669 1.216058 2.344595 2.764396 4.236574 23 H 1.094972 2.123897 3.433537 4.632383 5.925152 24 H 1.101879 2.109179 3.097574 4.388584 5.531197 6 7 8 9 10 6 C 0.000000 7 C 1.410108 0.000000 8 C 2.503739 1.424843 0.000000 9 C 3.879772 2.559681 1.513192 0.000000 10 C 4.990337 3.823571 2.523585 1.536737 0.000000 11 H 5.069398 4.002467 2.834431 2.164147 1.097550 12 H 5.934515 4.676100 3.462848 2.165141 1.094119 13 H 4.082289 2.694167 2.144028 1.096289 2.180376 14 H 4.302910 3.008288 2.135199 1.100834 2.177203 15 H 2.148895 1.089113 2.160902 2.738322 4.163063 16 H 1.085338 2.165618 3.471968 4.725276 5.934888 17 H 2.156404 3.404128 3.964107 5.476615 6.231415 18 N 3.595018 4.033003 3.666094 4.917793 4.969862 19 O 4.079604 4.235799 3.710307 4.726287 4.534749 20 O 4.238822 4.945603 4.731975 6.047978 6.131385 21 H 3.204292 3.602050 3.221770 4.516701 4.878150 22 O 5.018795 4.742366 3.597856 4.174297 3.664827 23 H 6.207792 5.354552 3.937017 3.503286 2.198623 24 H 5.651065 4.716391 3.351656 2.838443 2.179596 11 12 13 14 15 11 H 0.000000 12 H 1.759188 0.000000 13 H 2.469391 2.531571 0.000000 14 H 3.074168 2.468594 1.756628 0.000000 15 H 4.357397 4.834685 2.478350 3.068069 0.000000 16 H 5.985014 6.828332 4.752795 5.092497 2.462137 17 H 6.217833 7.286791 5.908233 5.926077 4.291661 18 N 4.729293 6.052955 5.540733 5.610819 5.075820 19 O 4.058659 5.579760 5.243046 5.581317 5.180298 20 O 5.922849 7.209281 6.689813 6.666350 5.994960 21 H 5.105801 5.898209 5.348257 4.810668 4.670670 22 O 3.872091 4.532926 5.159886 4.546820 5.702810 23 H 2.504639 2.553507 4.346653 3.862069 5.978177 24 H 3.082066 2.484462 3.849315 2.710082 5.266291 16 17 18 19 20 16 H 0.000000 17 H 2.507233 0.000000 18 N 4.452795 2.719308 0.000000 19 O 4.945718 3.651305 1.204320 0.000000 20 O 4.948239 2.729236 1.208077 2.178769 0.000000 21 H 4.122775 2.530555 2.115078 3.105496 2.452968 22 O 6.088955 4.883241 2.928515 3.070484 3.629302 23 H 7.267224 6.819183 4.913642 4.500449 5.894762 24 H 6.673713 6.484667 5.209210 5.138341 6.156015 21 22 23 24 21 H 0.000000 22 O 2.613437 0.000000 23 H 4.851984 2.610643 0.000000 24 H 4.445426 2.858529 1.757352 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372536 -1.434563 -0.263412 2 6 0 0.885922 -1.321853 -0.504090 3 6 0 0.256681 0.044423 -0.319368 4 6 0 -1.203951 0.144057 -0.538508 5 6 0 -1.818304 1.484107 -0.439287 6 6 0 -1.043306 2.586003 -0.165740 7 6 0 0.340712 2.416887 0.044730 8 6 0 1.011801 1.162256 -0.030885 9 6 0 2.502596 1.055889 0.205685 10 6 0 2.902423 -0.348774 0.683831 11 1 0 2.509948 -0.513874 1.695424 12 1 0 3.992223 -0.416974 0.752972 13 1 0 2.812040 1.815414 0.933157 14 1 0 3.023616 1.300073 -0.732796 15 1 0 0.932160 3.297490 0.291501 16 1 0 -1.486336 3.572978 -0.078764 17 1 0 -2.894702 1.558907 -0.574992 18 7 0 -2.039479 -0.814872 0.439111 19 8 0 -1.496073 -1.124539 1.468286 20 8 0 -3.151829 -1.084696 0.052688 21 1 0 -1.447991 -0.288660 -1.522215 22 8 0 0.166676 -2.234717 -0.862087 23 1 0 2.583636 -2.444926 0.102055 24 1 0 2.858913 -1.355299 -1.248953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0175633 0.6878659 0.4678752 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 896.4271528499 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 -0.002300 0.000473 -0.004833 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.096989675 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0093 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 -0.000440883 0.000621514 -0.000433963 2 6 0.001636277 -0.002212570 0.000348071 3 6 -0.000371562 0.000371137 -0.000503309 4 6 0.004621447 0.008570890 0.000157730 5 6 0.000396605 -0.001580747 -0.002418274 6 6 -0.002394398 -0.000037371 0.000607382 7 6 0.000899425 -0.000660750 0.000813292 8 6 -0.000565585 -0.000588469 -0.000679018 9 6 0.000455885 0.000243579 -0.000318455 10 6 0.000149265 -0.000127346 -0.000409952 11 1 -0.000035310 0.000360544 0.000017767 12 1 0.000135087 -0.000054688 0.000536132 13 1 -0.000162634 0.000234606 0.000272334 14 1 0.000064854 -0.000276907 0.000029853 15 1 -0.000278096 -0.000012601 -0.000080931 16 1 -0.000228702 0.000786485 -0.000023865 17 1 -0.000342497 -0.000652769 -0.000332528 18 7 -0.003797545 -0.001418534 0.007089939 19 8 0.000403721 -0.005573399 -0.007556207 20 8 0.001366359 0.003146431 0.002050939 21 1 -0.001440683 -0.001936797 -0.000648809 22 8 -0.000541398 0.000762264 0.001021013 23 1 0.000342573 0.000293863 0.000606108 24 1 0.000127794 -0.000258364 -0.000145249 ------------------------------------------------------------------- Cartesian Forces: Max 0.008570890 RMS 0.002054719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009034954 RMS 0.001134643 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.00D-03 DEPred=-2.19D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.1578D+00 1.0239D+00 Trust test= 9.13D-01 RLast= 3.41D-01 DXMaxT set to 1.02D+00 ITU= 1 0 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00353 0.00669 0.00760 0.01015 Eigenvalues --- 0.01223 0.01554 0.01576 0.01890 0.02017 Eigenvalues --- 0.02502 0.02865 0.03338 0.03412 0.03784 Eigenvalues --- 0.04394 0.05040 0.05242 0.05599 0.06001 Eigenvalues --- 0.06878 0.07248 0.08029 0.08151 0.09306 Eigenvalues --- 0.09559 0.10597 0.12234 0.15941 0.15983 Eigenvalues --- 0.16020 0.16758 0.18977 0.19445 0.20641 Eigenvalues --- 0.20785 0.22218 0.23920 0.24697 0.24867 Eigenvalues --- 0.25436 0.26915 0.27603 0.28498 0.28914 Eigenvalues --- 0.29005 0.29760 0.30797 0.31883 0.31902 Eigenvalues --- 0.31951 0.31993 0.32005 0.32023 0.33302 Eigenvalues --- 0.33358 0.34598 0.34705 0.38951 0.50117 Eigenvalues --- 0.50587 0.54510 0.57124 0.72718 0.92833 Eigenvalues --- 1.02360 RFO step: Lambda=-1.13294865D-03 EMin= 1.80904690D-03 Quartic linear search produced a step of -0.02670. Iteration 1 RMS(Cart)= 0.04419533 RMS(Int)= 0.00328230 Iteration 2 RMS(Cart)= 0.00349072 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00001910 RMS(Int)= 0.00005878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 0.00022 0.00000 -0.00016 -0.00015 2.85368 R2 2.90120 0.00033 0.00004 0.00015 0.00018 2.90138 R3 2.06920 -0.00064 -0.00008 -0.00035 -0.00043 2.06877 R4 2.08225 -0.00021 -0.00003 0.00014 0.00011 2.08236 R5 2.86390 -0.00197 -0.00006 -0.00139 -0.00144 2.86246 R6 2.29802 0.00103 -0.00000 -0.00010 -0.00011 2.29791 R7 2.79743 -0.00052 -0.00004 -0.00475 -0.00474 2.79269 R8 2.60685 -0.00022 -0.00000 -0.00047 -0.00042 2.60643 R9 2.79207 -0.00258 -0.00022 -0.00709 -0.00731 2.78477 R10 3.03146 0.00460 -0.00024 0.02818 0.02793 3.05939 R11 2.08254 -0.00086 -0.00003 -0.00277 -0.00279 2.07975 R12 2.59769 -0.00233 0.00002 -0.00534 -0.00537 2.59231 R13 2.05507 -0.00027 0.00000 -0.00078 -0.00078 2.05429 R14 2.66472 -0.00052 -0.00000 -0.00071 -0.00076 2.66396 R15 2.05099 -0.00022 -0.00001 -0.00021 -0.00022 2.05077 R16 2.69256 0.00018 -0.00009 0.00047 0.00038 2.69294 R17 2.05813 -0.00021 -0.00003 -0.00006 -0.00009 2.05804 R18 2.85952 -0.00030 -0.00004 -0.00037 -0.00042 2.85910 R19 2.90401 -0.00001 0.00000 -0.00007 -0.00008 2.90394 R20 2.07169 -0.00033 -0.00005 0.00008 0.00003 2.07172 R21 2.08027 -0.00026 -0.00004 0.00001 -0.00003 2.08024 R22 2.07407 -0.00035 -0.00005 -0.00007 -0.00011 2.07395 R23 2.06759 -0.00053 -0.00008 -0.00015 -0.00022 2.06736 R24 2.27583 0.00903 0.00037 0.00072 0.00109 2.27692 R25 2.28293 0.00168 0.00011 -0.00001 0.00011 2.28304 A1 1.96634 -0.00016 0.00002 -0.00112 -0.00108 1.96526 A2 1.88793 -0.00032 -0.00010 -0.00067 -0.00079 1.88713 A3 1.86148 0.00032 0.00000 0.00190 0.00191 1.86339 A4 1.96072 0.00039 0.00008 0.00078 0.00086 1.96158 A5 1.92690 -0.00021 0.00000 -0.00084 -0.00085 1.92605 A6 1.85439 -0.00001 -0.00001 0.00008 0.00008 1.85446 A7 2.04494 -0.00013 -0.00005 -0.00121 -0.00133 2.04361 A8 2.18110 0.00069 0.00022 0.00137 0.00143 2.18253 A9 2.05676 -0.00057 -0.00018 -0.00092 -0.00125 2.05551 A10 2.04015 -0.00067 -0.00019 -0.00123 -0.00147 2.03868 A11 2.12792 0.00047 0.00006 0.00087 0.00095 2.12887 A12 2.11358 0.00020 0.00013 0.00055 0.00070 2.11428 A13 2.05034 -0.00016 -0.00009 0.00056 0.00027 2.05061 A14 1.96434 0.00079 -0.00025 -0.00032 -0.00059 1.96375 A15 1.90097 0.00017 0.00022 0.01053 0.01050 1.91147 A16 1.85945 -0.00113 0.00007 -0.01614 -0.01604 1.84342 A17 1.90074 0.00110 -0.00002 0.02553 0.02526 1.92600 A18 1.76596 -0.00085 0.00009 -0.02295 -0.02269 1.74327 A19 2.10129 0.00068 -0.00004 0.00135 0.00127 2.10256 A20 2.05507 -0.00073 -0.00014 -0.00275 -0.00277 2.05230 A21 2.12672 0.00005 0.00004 0.00133 0.00148 2.12820 A22 2.07935 0.00038 0.00008 0.00010 0.00004 2.07940 A23 2.11152 -0.00025 0.00000 0.00004 0.00012 2.11164 A24 2.09179 -0.00012 -0.00008 -0.00021 -0.00022 2.09157 A25 2.16513 -0.00050 -0.00008 -0.00154 -0.00172 2.16342 A26 2.05992 0.00045 0.00009 0.00126 0.00138 2.06131 A27 2.05806 0.00005 -0.00002 0.00038 0.00040 2.05846 A28 2.05647 -0.00061 -0.00008 -0.00158 -0.00169 2.05478 A29 2.11183 0.00028 0.00005 0.00096 0.00099 2.11283 A30 2.11486 0.00032 0.00003 0.00070 0.00068 2.11555 A31 1.94897 -0.00058 -0.00009 -0.00022 -0.00031 1.94866 A32 1.91042 0.00009 -0.00004 -0.00030 -0.00034 1.91007 A33 1.89380 0.00016 0.00002 0.00054 0.00056 1.89436 A34 1.93196 0.00029 0.00007 0.00045 0.00052 1.93248 A35 1.92289 0.00021 0.00006 -0.00000 0.00006 1.92295 A36 1.85296 -0.00014 -0.00001 -0.00048 -0.00049 1.85248 A37 1.94409 0.00010 0.00007 0.00002 0.00008 1.94417 A38 1.91651 -0.00018 -0.00003 -0.00040 -0.00043 1.91607 A39 1.91632 0.00019 0.00005 0.00033 0.00039 1.91671 A40 1.90841 0.00002 -0.00004 0.00028 0.00025 1.90866 A41 1.91324 -0.00017 -0.00003 -0.00045 -0.00049 1.91275 A42 1.86352 0.00004 -0.00002 0.00023 0.00021 1.86373 A43 2.02582 -0.00107 -0.00059 0.00616 0.00564 2.03146 A44 2.00221 -0.00355 -0.00017 -0.01797 -0.01807 1.98414 A45 2.25413 0.00460 0.00016 0.01293 0.01315 2.26728 D1 0.43242 0.00018 0.00006 0.01103 0.01108 0.44350 D2 -2.73940 -0.00040 -0.00019 -0.01960 -0.01981 -2.75921 D3 2.61043 0.00032 0.00010 0.01076 0.01086 2.62130 D4 -0.56139 -0.00025 -0.00015 -0.01986 -0.02002 -0.58141 D5 -1.68435 0.00032 0.00004 0.01148 0.01151 -1.67284 D6 1.42701 -0.00026 -0.00021 -0.01915 -0.01937 1.40764 D7 -0.92890 -0.00014 0.00004 -0.00515 -0.00513 -0.93403 D8 1.18778 -0.00018 0.00001 -0.00506 -0.00506 1.18272 D9 -3.05154 -0.00013 -0.00000 -0.00482 -0.00483 -3.05637 D10 -3.06652 0.00011 0.00010 -0.00401 -0.00393 -3.07045 D11 -0.94984 0.00008 0.00007 -0.00392 -0.00385 -0.95369 D12 1.09402 0.00013 0.00006 -0.00368 -0.00362 1.09040 D13 1.15019 0.00001 0.00005 -0.00406 -0.00401 1.14618 D14 -3.01632 -0.00002 0.00003 -0.00396 -0.00393 -3.02025 D15 -0.97245 0.00003 0.00002 -0.00373 -0.00371 -0.97616 D16 -3.12719 -0.00021 -0.00031 -0.00697 -0.00727 -3.13447 D17 0.07338 -0.00032 -0.00029 -0.01068 -0.01096 0.06242 D18 0.04241 0.00031 -0.00009 0.02137 0.02125 0.06366 D19 -3.04019 0.00020 -0.00007 0.01766 0.01756 -3.02263 D20 -3.08082 -0.00061 -0.00150 -0.00256 -0.00407 -3.08488 D21 1.03316 0.00040 -0.00130 0.02010 0.01882 1.05198 D22 -0.91049 0.00092 -0.00140 0.04183 0.04043 -0.87005 D23 0.00231 -0.00049 -0.00152 0.00113 -0.00040 0.00191 D24 -2.16690 0.00052 -0.00132 0.02379 0.02248 -2.14442 D25 2.17264 0.00103 -0.00142 0.04552 0.04410 2.21674 D26 3.07642 0.00022 0.00040 -0.01160 -0.01118 3.06524 D27 -0.07169 0.00024 0.00037 0.00288 0.00325 -0.06844 D28 -0.00373 0.00013 0.00043 -0.01541 -0.01496 -0.01869 D29 3.13135 0.00015 0.00040 -0.00093 -0.00053 3.13082 D30 0.01070 0.00068 0.00202 0.02496 0.02704 0.03773 D31 -3.11561 0.00050 -0.00130 0.03023 0.02897 -3.08665 D32 2.23163 0.00065 0.00168 0.01077 0.01256 2.24419 D33 -0.89469 0.00047 -0.00164 0.01604 0.01449 -0.88020 D34 -2.15975 -0.00037 0.00180 -0.01190 -0.01028 -2.17003 D35 0.99712 -0.00055 -0.00152 -0.00664 -0.00835 0.98877 D36 0.41982 -0.00061 0.00333 -0.18946 -0.18611 0.23371 D37 -2.76607 -0.00070 -0.00106 -0.16492 -0.16595 -2.93203 D38 -1.85124 -0.00009 0.00357 -0.17716 -0.17354 -2.02478 D39 1.24606 -0.00019 -0.00081 -0.15262 -0.15338 1.09268 D40 2.44612 -0.00055 0.00353 -0.19019 -0.18674 2.25938 D41 -0.73977 -0.00065 -0.00085 -0.16565 -0.16658 -0.90635 D42 -0.02154 -0.00051 -0.00143 -0.03509 -0.03656 -0.05809 D43 -3.12846 -0.00060 -0.00148 -0.03314 -0.03465 3.12008 D44 3.10413 -0.00033 0.00203 -0.04061 -0.03861 3.06552 D45 -0.00279 -0.00042 0.00199 -0.03866 -0.03670 -0.03949 D46 0.02080 0.00012 0.00028 0.02058 0.02084 0.04163 D47 -3.10817 0.00008 0.00006 0.01119 0.01125 -3.09692 D48 3.12812 0.00021 0.00033 0.01866 0.01895 -3.13611 D49 -0.00085 0.00016 0.00011 0.00927 0.00936 0.00852 D50 -0.00775 0.00007 0.00023 0.00534 0.00557 -0.00217 D51 3.14037 0.00005 0.00026 -0.00917 -0.00888 3.13149 D52 3.12123 0.00012 0.00045 0.01473 0.01516 3.13638 D53 -0.01384 0.00010 0.00048 0.00022 0.00070 -0.01314 D54 -0.43221 -0.00005 -0.00020 0.00368 0.00348 -0.42873 D55 -2.57776 -0.00008 -0.00020 0.00346 0.00326 -2.57450 D56 1.69049 -0.00006 -0.00017 0.00390 0.00372 1.69422 D57 2.70265 -0.00003 -0.00023 0.01864 0.01840 2.72106 D58 0.55709 -0.00006 -0.00023 0.01842 0.01819 0.57529 D59 -1.45783 -0.00004 -0.00020 0.01886 0.01865 -1.43918 D60 0.92407 -0.00016 -0.00002 -0.00276 -0.00278 0.92129 D61 -1.19732 -0.00001 0.00001 -0.00246 -0.00245 -1.19977 D62 3.04850 0.00003 0.00007 -0.00263 -0.00257 3.04593 D63 3.05730 -0.00025 -0.00009 -0.00298 -0.00306 3.05424 D64 0.93591 -0.00010 -0.00006 -0.00268 -0.00274 0.93317 D65 -1.10145 -0.00006 -0.00000 -0.00285 -0.00286 -1.10431 D66 -1.18173 -0.00011 -0.00002 -0.00329 -0.00331 -1.18504 D67 2.98006 0.00004 0.00000 -0.00299 -0.00299 2.97708 D68 0.94270 0.00007 0.00006 -0.00317 -0.00311 0.93960 Item Value Threshold Converged? Maximum Force 0.009035 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.315278 0.001800 NO RMS Displacement 0.044185 0.001200 NO Predicted change in Energy=-6.854195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040743 0.059648 -0.070680 2 6 0 -0.143947 0.023667 1.435464 3 6 0 1.152701 -0.061195 2.213906 4 6 0 1.043999 -0.105418 3.687066 5 6 0 2.297574 -0.113988 4.461711 6 6 0 3.509765 -0.037168 3.824130 7 6 0 3.544407 -0.021260 2.414940 8 6 0 2.382439 -0.031456 1.590028 9 6 0 2.491690 -0.000154 0.081332 10 6 0 1.245543 -0.598528 -0.589866 11 1 0 1.213045 -1.678857 -0.399304 12 1 0 1.315915 -0.470979 -1.674126 13 1 0 3.395527 -0.536704 -0.230239 14 1 0 2.630420 1.044169 -0.237947 15 1 0 4.517296 -0.002804 1.925845 16 1 0 4.437341 -0.022832 4.387249 17 1 0 2.220801 -0.199344 5.542716 18 7 0 0.200705 -1.385334 4.208319 19 8 0 -0.010769 -2.252940 3.399423 20 8 0 -0.098532 -1.325921 5.377299 21 1 0 0.386562 0.707069 4.031834 22 8 0 -1.178799 0.118150 2.066982 23 1 0 -0.942367 -0.402853 -0.484968 24 1 0 -0.074678 1.120641 -0.366328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510105 0.000000 3 C 2.580357 1.514750 0.000000 4 C 3.914661 2.549037 1.477827 0.000000 5 C 5.102984 3.890777 2.523123 1.473634 0.000000 6 C 5.271151 4.365666 2.854672 2.470515 1.371793 7 C 4.363273 3.816457 2.400472 2.806675 2.398429 8 C 2.939058 2.531710 1.379262 2.488867 2.874122 9 C 2.537696 2.963246 2.518826 3.886928 4.386155 10 C 1.535344 2.533727 2.856305 4.309980 5.182661 11 H 2.168497 2.847173 3.073977 4.382089 5.220582 12 H 2.166362 3.470652 3.912972 5.380516 6.224113 13 H 3.491282 3.951767 3.351153 4.589224 4.837208 14 H 2.851731 3.396887 3.068723 4.386799 4.851690 15 H 4.976518 4.687042 3.377408 3.895667 3.371964 16 H 6.319270 5.450083 3.938751 3.465811 2.143002 17 H 6.057381 4.744605 3.498700 2.199345 1.087084 18 N 4.522843 3.129344 2.576301 1.618961 2.465236 19 O 4.170201 3.009619 2.750065 2.409798 3.321448 20 O 5.621709 4.166714 3.629349 2.377370 2.836971 21 H 4.175208 2.736715 2.117088 1.100556 2.123887 22 O 2.422435 1.216002 2.342999 2.759618 4.227740 23 H 1.094746 2.123077 3.433651 4.630334 5.920329 24 H 1.101936 2.110594 3.092054 4.380030 5.519226 6 7 8 9 10 6 C 0.000000 7 C 1.409705 0.000000 8 C 2.502421 1.425045 0.000000 9 C 3.878967 2.560153 1.512970 0.000000 10 C 4.992513 3.827123 2.523101 1.536697 0.000000 11 H 5.080104 4.012835 2.835287 2.164252 1.097489 12 H 5.935654 4.678555 3.461987 2.164660 1.094002 13 H 4.086624 2.699041 2.143594 1.096305 2.180730 14 H 4.294532 3.001386 2.135405 1.100817 2.177196 15 H 2.149369 1.089067 2.161297 2.739583 4.169898 16 H 1.085222 2.165026 3.470900 4.725145 5.940595 17 H 2.154360 3.400974 3.959552 5.471724 6.222462 18 N 3.593749 4.032028 3.667206 4.919284 4.973261 19 O 4.181409 4.311482 3.733141 4.727268 4.497757 20 O 4.134371 4.873265 4.708957 6.042695 6.159764 21 H 3.217363 3.621711 3.239037 4.531908 4.878784 22 O 5.009424 4.738057 3.596149 4.174840 3.667411 23 H 6.206733 5.355952 3.936735 3.503657 2.199146 24 H 5.634598 4.705015 3.345457 2.835988 2.179104 11 12 13 14 15 11 H 0.000000 12 H 1.759183 0.000000 13 H 2.469074 2.532571 0.000000 14 H 3.074063 2.467024 1.756305 0.000000 15 H 4.374191 4.840229 2.488396 3.055887 0.000000 16 H 6.004131 6.832598 4.761370 5.078966 2.462784 17 H 6.205814 7.278420 5.900916 5.927071 4.288854 18 N 4.726646 6.056641 5.534245 5.619189 5.074844 19 O 4.032073 5.538625 5.265241 5.574698 5.266679 20 O 5.934133 7.242525 6.654006 6.677985 5.913462 21 H 5.100068 5.899955 5.363404 4.835241 4.690636 22 O 3.877205 4.535037 5.160477 4.547566 5.699127 23 H 2.506258 2.553150 4.347428 3.862603 5.981637 24 H 3.081640 2.485425 3.848069 2.709222 5.253799 16 17 18 19 20 16 H 0.000000 17 H 2.505855 0.000000 18 N 4.453933 2.695918 0.000000 19 O 5.072954 3.713605 1.204896 0.000000 20 O 4.822072 2.583765 1.208133 2.186106 0.000000 21 H 4.131330 2.543379 2.108041 3.052780 2.485687 22 O 6.078203 4.872249 2.957840 2.960027 3.769684 23 H 7.268025 6.810288 4.929384 4.402181 5.994188 24 H 6.652995 6.475213 5.223327 5.056284 6.243035 21 22 23 24 21 H 0.000000 22 O 2.580276 0.000000 23 H 4.837301 2.615300 0.000000 24 H 4.441578 2.853957 1.757268 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400933 -1.387127 -0.273469 2 6 0 0.912458 -1.302312 -0.513606 3 6 0 0.258277 0.049953 -0.318941 4 6 0 -1.200049 0.123808 -0.546547 5 6 0 -1.840113 1.446328 -0.433161 6 6 0 -1.087784 2.562975 -0.170638 7 6 0 0.295646 2.420107 0.059534 8 6 0 0.989938 1.177572 -0.009892 9 6 0 2.480590 1.097555 0.236344 10 6 0 2.905056 -0.306693 0.693900 11 1 0 2.510690 -0.496035 1.700432 12 1 0 3.995519 -0.354477 0.767710 13 1 0 2.768729 1.851058 0.978700 14 1 0 3.003959 1.368288 -0.693486 15 1 0 0.869152 3.311922 0.308180 16 1 0 -1.547625 3.543765 -0.105031 17 1 0 -2.919991 1.494543 -0.548440 18 7 0 -2.032167 -0.849561 0.443991 19 8 0 -1.426362 -1.305286 1.380522 20 8 0 -3.191584 -0.983232 0.131789 21 1 0 -1.444943 -0.338174 -1.514960 22 8 0 0.215346 -2.217553 -0.907343 23 1 0 2.632715 -2.399035 0.074078 24 1 0 2.888040 -1.279355 -1.256005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0230021 0.6866367 0.4668855 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 896.7573610341 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999951 -0.006820 -0.000771 -0.007185 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.097634194 A.U. after 17 cycles NFock= 17 Conv=0.78D-08 -V/T= 2.0092 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 -0.000572754 -0.000707153 -0.000512491 2 6 0.002384007 0.002090872 0.000380008 3 6 -0.001299943 -0.000156959 -0.000819143 4 6 0.004251081 0.002891397 -0.000552311 5 6 -0.001084773 0.000928068 -0.000376367 6 6 0.000381276 0.000139190 -0.000817031 7 6 0.000917124 0.001049854 0.000451007 8 6 -0.000116947 -0.000216427 -0.000343013 9 6 0.000327506 -0.000221718 -0.000246771 10 6 0.000082721 -0.000141033 -0.000612364 11 1 0.000006473 0.000305642 -0.000010339 12 1 0.000109867 -0.000086669 0.000451416 13 1 -0.000163327 0.000187901 0.000209399 14 1 0.000031873 -0.000244305 0.000145368 15 1 -0.000229440 -0.000328193 -0.000047604 16 1 -0.000127408 -0.000411789 -0.000041859 17 1 -0.000128974 -0.000170094 -0.000210430 18 7 -0.002731709 -0.001714053 0.003585276 19 8 -0.000320859 -0.002962296 -0.002353208 20 8 0.000108295 0.000502134 0.001009747 21 1 -0.000967078 -0.000802092 -0.000365323 22 8 -0.001161702 0.000155794 0.000531293 23 1 0.000299117 0.000187746 0.000247516 24 1 0.000005575 -0.000275818 0.000297226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251081 RMS 0.001117944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005556178 RMS 0.000681553 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -6.45D-04 DEPred=-6.85D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.7221D+00 1.3378D+00 Trust test= 9.40D-01 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 0 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00453 0.00668 0.00749 0.00914 Eigenvalues --- 0.01232 0.01571 0.01773 0.01889 0.01991 Eigenvalues --- 0.02575 0.02869 0.03279 0.03420 0.03864 Eigenvalues --- 0.04403 0.05029 0.05130 0.05601 0.06001 Eigenvalues --- 0.06963 0.07291 0.08033 0.08150 0.09300 Eigenvalues --- 0.09549 0.10554 0.12237 0.15438 0.15975 Eigenvalues --- 0.16009 0.16191 0.18594 0.19354 0.20410 Eigenvalues --- 0.20767 0.22215 0.23714 0.24645 0.24846 Eigenvalues --- 0.25204 0.25673 0.28135 0.28500 0.28855 Eigenvalues --- 0.29678 0.29781 0.30802 0.31873 0.31890 Eigenvalues --- 0.31946 0.31971 0.31996 0.32033 0.33303 Eigenvalues --- 0.33368 0.34592 0.34704 0.39782 0.48979 Eigenvalues --- 0.50672 0.54112 0.57086 0.69942 0.87854 Eigenvalues --- 1.02414 RFO step: Lambda=-6.46886604D-04 EMin= 1.94264079D-03 Quartic linear search produced a step of 0.10619. Iteration 1 RMS(Cart)= 0.04043052 RMS(Int)= 0.00071533 Iteration 2 RMS(Cart)= 0.00108236 RMS(Int)= 0.00008249 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00008249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85368 0.00020 -0.00002 0.00063 0.00063 2.85432 R2 2.90138 0.00021 0.00002 0.00150 0.00155 2.90293 R3 2.06877 -0.00042 -0.00005 -0.00203 -0.00207 2.06670 R4 2.08236 -0.00035 0.00001 -0.00131 -0.00129 2.08106 R5 2.86246 -0.00125 -0.00015 -0.00174 -0.00193 2.86053 R6 2.29791 0.00128 -0.00001 0.00151 0.00150 2.29941 R7 2.79269 0.00051 -0.00050 -0.00215 -0.00275 2.78994 R8 2.60643 0.00051 -0.00004 0.00087 0.00072 2.60715 R9 2.78477 -0.00097 -0.00078 -0.00973 -0.01054 2.77422 R10 3.05939 0.00556 0.00297 0.03758 0.04054 3.09994 R11 2.07975 -0.00013 -0.00030 -0.00227 -0.00257 2.07718 R12 2.59231 0.00068 -0.00057 -0.00088 -0.00140 2.59092 R13 2.05429 -0.00019 -0.00008 -0.00108 -0.00116 2.05313 R14 2.66396 -0.00056 -0.00008 -0.00064 -0.00063 2.66333 R15 2.05077 -0.00014 -0.00002 -0.00076 -0.00078 2.04999 R16 2.69294 0.00017 0.00004 0.00135 0.00144 2.69438 R17 2.05804 -0.00019 -0.00001 -0.00086 -0.00087 2.05717 R18 2.85910 -0.00018 -0.00004 -0.00107 -0.00112 2.85797 R19 2.90394 -0.00005 -0.00001 0.00002 0.00005 2.90399 R20 2.07172 -0.00029 0.00000 -0.00128 -0.00127 2.07044 R21 2.08024 -0.00027 -0.00000 -0.00119 -0.00119 2.07905 R22 2.07395 -0.00030 -0.00001 -0.00138 -0.00139 2.07256 R23 2.06736 -0.00045 -0.00002 -0.00204 -0.00206 2.06530 R24 2.27692 0.00377 0.00012 0.00121 0.00133 2.27825 R25 2.28304 0.00097 0.00001 0.00017 0.00018 2.28322 A1 1.96526 0.00015 -0.00011 0.00089 0.00075 1.96601 A2 1.88713 -0.00010 -0.00008 -0.00073 -0.00081 1.88632 A3 1.86339 -0.00019 0.00020 -0.00216 -0.00195 1.86143 A4 1.96158 0.00010 0.00009 0.00227 0.00238 1.96396 A5 1.92605 -0.00002 -0.00009 -0.00074 -0.00084 1.92521 A6 1.85446 0.00004 0.00001 0.00022 0.00022 1.85469 A7 2.04361 0.00010 -0.00014 -0.00107 -0.00135 2.04226 A8 2.18253 -0.00021 0.00015 0.00138 0.00157 2.18410 A9 2.05551 0.00013 -0.00013 0.00020 0.00010 2.05561 A10 2.03868 0.00000 -0.00016 -0.00117 -0.00106 2.03762 A11 2.12887 -0.00013 0.00010 -0.00026 -0.00016 2.12871 A12 2.11428 0.00012 0.00007 0.00103 0.00082 2.11511 A13 2.05061 -0.00046 0.00003 -0.00006 -0.00040 2.05021 A14 1.96375 0.00142 -0.00006 0.00914 0.00920 1.97296 A15 1.91147 -0.00039 0.00112 0.00140 0.00239 1.91387 A16 1.84342 -0.00054 -0.00170 -0.01303 -0.01458 1.82884 A17 1.92600 0.00063 0.00268 0.02415 0.02667 1.95267 A18 1.74327 -0.00065 -0.00241 -0.02536 -0.02764 1.71563 A19 2.10256 0.00043 0.00013 0.00235 0.00217 2.10473 A20 2.05230 -0.00037 -0.00029 -0.00416 -0.00446 2.04783 A21 2.12820 -0.00006 0.00016 0.00140 0.00154 2.12974 A22 2.07940 0.00022 0.00000 0.00121 0.00113 2.08053 A23 2.11164 -0.00016 0.00001 -0.00078 -0.00076 2.11087 A24 2.09157 -0.00006 -0.00002 -0.00080 -0.00081 2.09076 A25 2.16342 -0.00041 -0.00018 -0.00315 -0.00341 2.16001 A26 2.06131 0.00035 0.00015 0.00296 0.00314 2.06445 A27 2.05846 0.00005 0.00004 0.00019 0.00027 2.05873 A28 2.05478 0.00011 -0.00018 -0.00098 -0.00134 2.05344 A29 2.11283 0.00021 0.00011 0.00077 0.00081 2.11363 A30 2.11555 -0.00033 0.00007 0.00013 0.00036 2.11591 A31 1.94866 -0.00013 -0.00003 -0.00119 -0.00129 1.94737 A32 1.91007 -0.00005 -0.00004 -0.00126 -0.00127 1.90880 A33 1.89436 -0.00002 0.00006 -0.00022 -0.00014 1.89422 A34 1.93248 0.00017 0.00006 0.00282 0.00290 1.93538 A35 1.92295 0.00007 0.00001 0.00034 0.00037 1.92331 A36 1.85248 -0.00005 -0.00005 -0.00052 -0.00058 1.85190 A37 1.94417 -0.00024 0.00001 0.00015 0.00017 1.94434 A38 1.91607 0.00001 -0.00005 -0.00061 -0.00066 1.91541 A39 1.91671 0.00021 0.00004 0.00164 0.00169 1.91840 A40 1.90866 0.00008 0.00003 -0.00048 -0.00046 1.90821 A41 1.91275 -0.00002 -0.00005 -0.00086 -0.00092 1.91183 A42 1.86373 -0.00003 0.00002 0.00014 0.00016 1.86389 A43 2.03146 0.00056 0.00060 0.00489 0.00547 2.03693 A44 1.98414 -0.00093 -0.00192 -0.01520 -0.01713 1.96700 A45 2.26728 0.00036 0.00140 0.01040 0.01179 2.27907 D1 0.44350 -0.00030 0.00118 -0.01428 -0.01312 0.43038 D2 -2.75921 0.00002 -0.00210 -0.00424 -0.00636 -2.76556 D3 2.62130 -0.00014 0.00115 -0.01129 -0.01015 2.61115 D4 -0.58141 0.00017 -0.00213 -0.00125 -0.00338 -0.58479 D5 -1.67284 -0.00024 0.00122 -0.01245 -0.01123 -1.68407 D6 1.40764 0.00007 -0.00206 -0.00241 -0.00447 1.40317 D7 -0.93403 0.00007 -0.00054 0.00135 0.00081 -0.93322 D8 1.18272 0.00002 -0.00054 0.00043 -0.00010 1.18262 D9 -3.05637 0.00011 -0.00051 0.00122 0.00071 -3.05567 D10 -3.07045 0.00001 -0.00042 -0.00007 -0.00049 -3.07093 D11 -0.95369 -0.00003 -0.00041 -0.00099 -0.00140 -0.95509 D12 1.09040 0.00005 -0.00038 -0.00020 -0.00059 1.08981 D13 1.14618 -0.00009 -0.00043 -0.00132 -0.00174 1.14444 D14 -3.02025 -0.00013 -0.00042 -0.00223 -0.00265 -3.02290 D15 -0.97616 -0.00005 -0.00039 -0.00145 -0.00185 -0.97800 D16 -3.13447 0.00038 -0.00077 0.01931 0.01851 -3.11596 D17 0.06242 0.00055 -0.00116 0.02724 0.02607 0.08849 D18 0.06366 0.00010 0.00226 0.00997 0.01220 0.07586 D19 -3.02263 0.00028 0.00186 0.01790 0.01976 -3.00287 D20 -3.08488 0.00066 -0.00043 0.06374 0.06334 -3.02155 D21 1.05198 0.00054 0.00200 0.07391 0.07593 1.12791 D22 -0.87005 0.00079 0.00429 0.09883 0.10303 -0.76702 D23 0.00191 0.00048 -0.00004 0.05584 0.05580 0.05771 D24 -2.14442 0.00036 0.00239 0.06601 0.06839 -2.07602 D25 2.21674 0.00062 0.00468 0.09093 0.09550 2.31224 D26 3.06524 -0.00042 -0.00119 -0.03835 -0.03955 3.02569 D27 -0.06844 -0.00044 0.00034 -0.02641 -0.02608 -0.09452 D28 -0.01869 -0.00023 -0.00159 -0.03001 -0.03159 -0.05028 D29 3.13082 -0.00026 -0.00006 -0.01807 -0.01812 3.11270 D30 0.03773 -0.00053 0.00287 -0.04907 -0.04618 -0.00845 D31 -3.08665 -0.00030 0.00308 -0.02213 -0.01906 -3.10571 D32 2.24419 0.00058 0.00133 -0.04794 -0.04649 2.19769 D33 -0.88020 0.00081 0.00154 -0.02100 -0.01937 -0.89957 D34 -2.17003 -0.00017 -0.00109 -0.07325 -0.07455 -2.24457 D35 0.98877 0.00006 -0.00089 -0.04631 -0.04742 0.94135 D36 0.23371 0.00039 -0.01976 -0.04148 -0.06132 0.17239 D37 -2.93203 0.00000 -0.01762 -0.03782 -0.05551 -2.98754 D38 -2.02478 0.00040 -0.01843 -0.03785 -0.05605 -2.08083 D39 1.09268 0.00001 -0.01629 -0.03418 -0.05025 1.04243 D40 2.25938 0.00014 -0.01983 -0.05011 -0.07009 2.18929 D41 -0.90635 -0.00024 -0.01769 -0.04644 -0.06429 -0.97064 D42 -0.05809 0.00031 -0.00388 0.01745 0.01355 -0.04455 D43 3.12008 0.00041 -0.00368 0.02927 0.02561 -3.13750 D44 3.06552 0.00006 -0.00410 -0.01074 -0.01493 3.05059 D45 -0.03949 0.00017 -0.00390 0.00108 -0.00287 -0.04236 D46 0.04163 -0.00007 0.00221 0.01042 0.01264 0.05427 D47 -3.09692 0.00015 0.00119 0.00976 0.01098 -3.08594 D48 -3.13611 -0.00018 0.00201 -0.00127 0.00072 -3.13540 D49 0.00852 0.00005 0.00099 -0.00192 -0.00094 0.00758 D50 -0.00217 0.00001 0.00059 -0.00409 -0.00347 -0.00565 D51 3.13149 0.00004 -0.00094 -0.01604 -0.01696 3.11453 D52 3.13638 -0.00021 0.00161 -0.00343 -0.00181 3.13457 D53 -0.01314 -0.00018 0.00007 -0.01538 -0.01530 -0.02844 D54 -0.42873 0.00007 0.00037 0.01246 0.01282 -0.41591 D55 -2.57450 -0.00003 0.00035 0.01056 0.01091 -2.56359 D56 1.69422 0.00006 0.00040 0.01198 0.01236 1.70658 D57 2.72106 0.00004 0.00195 0.02482 0.02678 2.74784 D58 0.57529 -0.00006 0.00193 0.02292 0.02487 0.60016 D59 -1.43918 0.00003 0.00198 0.02434 0.02632 -1.41286 D60 0.92129 -0.00008 -0.00029 -0.00044 -0.00075 0.92055 D61 -1.19977 0.00000 -0.00026 0.00055 0.00028 -1.19949 D62 3.04593 0.00001 -0.00027 0.00115 0.00087 3.04680 D63 3.05424 -0.00011 -0.00033 -0.00089 -0.00123 3.05301 D64 0.93317 -0.00003 -0.00029 0.00009 -0.00021 0.93297 D65 -1.10431 -0.00002 -0.00030 0.00069 0.00038 -1.10393 D66 -1.18504 -0.00002 -0.00035 0.00039 0.00004 -1.18500 D67 2.97708 0.00006 -0.00032 0.00138 0.00107 2.97814 D68 0.93960 0.00007 -0.00033 0.00198 0.00166 0.94125 Item Value Threshold Converged? Maximum Force 0.005556 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.192247 0.001800 NO RMS Displacement 0.040540 0.001200 NO Predicted change in Energy=-3.566592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036190 0.089719 -0.076657 2 6 0 -0.143403 0.069372 1.429835 3 6 0 1.148109 -0.055862 2.209377 4 6 0 1.033862 -0.108830 3.680368 5 6 0 2.278603 -0.074094 4.457927 6 6 0 3.493841 -0.005296 3.826853 7 6 0 3.539248 -0.022824 2.418319 8 6 0 2.380062 -0.044793 1.588422 9 6 0 2.494754 -0.027912 0.080496 10 6 0 1.236166 -0.602381 -0.588434 11 1 0 1.178151 -1.679212 -0.388593 12 1 0 1.312897 -0.486083 -1.672427 13 1 0 3.387502 -0.586265 -0.222241 14 1 0 2.658473 1.009842 -0.246118 15 1 0 4.513971 -0.020769 1.933576 16 1 0 4.417303 0.016861 4.395658 17 1 0 2.193945 -0.147728 5.538586 18 7 0 0.243185 -1.442846 4.215341 19 8 0 0.014038 -2.300460 3.399585 20 8 0 0.003201 -1.399429 5.398702 21 1 0 0.315568 0.649391 4.022984 22 8 0 -1.176000 0.199230 2.060291 23 1 0 -0.948011 -0.352572 -0.487792 24 1 0 -0.043380 1.148552 -0.379271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510439 0.000000 3 C 2.578703 1.513728 0.000000 4 C 3.911479 2.546097 1.476371 0.000000 5 C 5.093874 3.880211 2.516809 1.468055 0.000000 6 C 5.263795 4.356697 2.849780 2.466510 1.371055 7 C 4.361345 3.814121 2.400478 2.806621 2.398303 8 C 2.937491 2.531019 1.379643 2.488492 2.871448 9 C 2.538545 2.964801 2.519200 3.885849 4.383008 10 C 1.536167 2.535325 2.852049 4.301998 5.179916 11 H 2.168189 2.847934 3.063595 4.363870 5.222658 12 H 2.167502 3.471796 3.909047 5.373322 6.219612 13 H 3.492824 3.953037 3.347981 4.582348 4.836936 14 H 2.852463 3.397617 3.073496 4.394095 4.842236 15 H 4.975662 4.685404 3.377326 3.894893 3.372249 16 H 6.311934 5.440487 3.933541 3.460507 2.141538 17 H 6.046556 4.732036 3.490823 2.190954 1.086468 18 N 4.565967 3.193008 2.601250 1.640416 2.464803 19 O 4.218974 3.085581 2.782253 2.433541 3.347395 20 O 5.674387 4.234475 3.645241 2.383397 2.796252 21 H 4.152593 2.696572 2.116525 1.099196 2.136846 22 O 2.424399 1.216797 2.342814 2.757361 4.213982 23 H 1.093650 2.121962 3.428771 4.621773 5.911744 24 H 1.101251 2.108909 3.093761 4.384305 5.503177 6 7 8 9 10 6 C 0.000000 7 C 1.409375 0.000000 8 C 2.500528 1.425807 0.000000 9 C 3.877354 2.560549 1.512375 0.000000 10 C 4.994834 3.831532 2.521528 1.536726 0.000000 11 H 5.092583 4.024569 2.832755 2.163395 1.096753 12 H 5.935466 4.680326 3.459294 2.163203 1.092911 13 H 4.091942 2.704265 2.141641 1.095631 2.182340 14 H 4.279887 2.990215 2.134315 1.100187 2.177016 15 H 2.150675 1.088607 2.161777 2.740656 4.176460 16 H 1.084809 2.163891 3.469110 4.724280 5.945104 17 H 2.154077 3.400222 3.955886 5.467686 6.218073 18 N 3.575505 4.013699 3.663536 4.916151 4.976811 19 O 4.190390 4.310176 3.737167 4.725968 4.503484 20 O 4.074173 4.825075 4.690708 6.030937 6.164518 21 H 3.250923 3.663186 3.266668 4.555305 4.866170 22 O 4.996997 4.734031 3.595522 4.176794 3.671086 23 H 6.202161 5.356277 3.934648 3.504423 2.200718 24 H 5.615584 4.694024 3.341999 2.835062 2.178705 11 12 13 14 15 11 H 0.000000 12 H 1.757823 0.000000 13 H 2.470514 2.533193 0.000000 14 H 3.072891 2.466318 1.754882 0.000000 15 H 4.389829 4.844239 2.497251 3.042383 0.000000 16 H 6.021447 6.834614 4.769616 5.062171 2.464266 17 H 6.205541 7.272513 5.899493 5.917647 4.288909 18 N 4.703854 6.060156 5.505687 5.635060 5.046619 19 O 4.011409 5.541147 5.237972 5.589479 5.253149 20 O 5.911985 7.249164 6.611333 6.687230 5.852764 21 H 5.062455 5.892510 5.383824 4.883068 4.737228 22 O 3.881702 4.538441 5.162606 4.547504 5.695632 23 H 2.508063 2.555952 4.349920 3.862809 5.983841 24 H 3.080337 2.486719 3.847753 2.708686 5.242712 16 17 18 19 20 16 H 0.000000 17 H 2.505333 0.000000 18 N 4.425666 2.689567 0.000000 19 O 5.074533 3.736519 1.205599 0.000000 20 O 4.743023 2.526990 1.208230 2.192816 0.000000 21 H 4.166918 2.541800 2.102307 3.030044 2.487536 22 O 6.064011 4.855454 3.058552 3.075443 3.884741 23 H 7.264375 6.799343 4.972635 4.453258 6.054050 24 H 6.631619 6.458096 5.282795 5.116516 6.315010 21 22 23 24 21 H 0.000000 22 O 2.505909 0.000000 23 H 4.790371 2.617096 0.000000 24 H 4.444981 2.852280 1.755991 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.443402 -1.337743 -0.275736 2 6 0 0.958717 -1.284312 -0.548283 3 6 0 0.265838 0.042693 -0.323902 4 6 0 -1.191079 0.079819 -0.559884 5 6 0 -1.853895 1.388283 -0.498397 6 6 0 -1.134944 2.522309 -0.221115 7 6 0 0.242009 2.412377 0.058622 8 6 0 0.964735 1.184261 0.010435 9 6 0 2.450683 1.137405 0.288000 10 6 0 2.899920 -0.265635 0.725255 11 1 0 2.488103 -0.485897 1.717604 12 1 0 3.988226 -0.287028 0.823164 13 1 0 2.701569 1.883214 1.050387 14 1 0 2.986432 1.440844 -0.623762 15 1 0 0.787245 3.315141 0.328437 16 1 0 -1.619514 3.491559 -0.170556 17 1 0 -2.931110 1.408881 -0.638384 18 7 0 -2.034531 -0.866062 0.481684 19 8 0 -1.422660 -1.325415 1.413390 20 8 0 -3.200388 -0.966428 0.180810 21 1 0 -1.428876 -0.456543 -1.489400 22 8 0 0.292805 -2.205434 -0.982668 23 1 0 2.691869 -2.350799 0.052973 24 1 0 2.947409 -1.195470 -1.244493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0225697 0.6766200 0.4682953 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 895.1590661913 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.32D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999962 0.001135 0.002502 -0.008264 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.097896723 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0093 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 0.000002731 -0.000143459 -0.000001432 2 6 0.002425941 -0.000243453 0.000769701 3 6 -0.001584972 -0.000376820 -0.000211103 4 6 0.002006923 0.004074117 -0.002529141 5 6 -0.000876682 -0.000259018 0.001027889 6 6 0.001777025 -0.000015348 -0.001427615 7 6 -0.000048128 0.000296882 0.000323729 8 6 -0.000030242 0.000129002 0.000416815 9 6 -0.000431167 0.000043570 0.000224824 10 6 -0.000000935 0.000105137 0.000092397 11 1 0.000001032 -0.000196362 0.000054579 12 1 -0.000102438 0.000045820 -0.000243262 13 1 0.000122320 -0.000204373 -0.000058459 14 1 0.000082018 0.000131084 -0.000095263 15 1 0.000089154 -0.000064772 -0.000001558 16 1 0.000099359 0.000165677 0.000139426 17 1 0.000551200 -0.000268325 0.000138747 18 7 -0.001520179 -0.002828520 0.002774246 19 8 -0.000120145 0.001261993 0.000757485 20 8 -0.001148099 -0.001489611 -0.001728944 21 1 -0.000398569 -0.000007922 -0.000317645 22 8 -0.000624613 -0.000103174 0.000121902 23 1 -0.000167450 -0.000186410 -0.000234267 24 1 -0.000104083 0.000134287 0.000006948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074117 RMS 0.001001522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004417459 RMS 0.000655682 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.63D-04 DEPred=-3.57D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.2498D+00 8.7882D-01 Trust test= 7.36D-01 RLast= 2.93D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00245 0.00515 0.00661 0.00747 0.00854 Eigenvalues --- 0.01232 0.01571 0.01798 0.01877 0.01981 Eigenvalues --- 0.02509 0.02831 0.03202 0.03405 0.03902 Eigenvalues --- 0.04401 0.04896 0.05049 0.05592 0.05998 Eigenvalues --- 0.07082 0.07349 0.08035 0.08154 0.09294 Eigenvalues --- 0.09557 0.10607 0.12236 0.15868 0.15972 Eigenvalues --- 0.15997 0.16073 0.18489 0.19295 0.20188 Eigenvalues --- 0.20877 0.22212 0.23410 0.24559 0.24759 Eigenvalues --- 0.25355 0.25805 0.28368 0.28591 0.28968 Eigenvalues --- 0.29470 0.29848 0.30802 0.31888 0.31917 Eigenvalues --- 0.31959 0.31993 0.32020 0.32170 0.33305 Eigenvalues --- 0.33362 0.34586 0.34708 0.40367 0.48521 Eigenvalues --- 0.50594 0.53954 0.57036 0.70469 0.89753 Eigenvalues --- 1.02396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-2.92738499D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86874 0.13126 Iteration 1 RMS(Cart)= 0.01496246 RMS(Int)= 0.00013337 Iteration 2 RMS(Cart)= 0.00018568 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85432 0.00007 -0.00008 0.00087 0.00079 2.85510 R2 2.90293 -0.00024 -0.00020 0.00035 0.00015 2.90308 R3 2.06670 0.00030 0.00027 -0.00014 0.00013 2.06683 R4 2.08106 0.00013 0.00017 -0.00033 -0.00016 2.08090 R5 2.86053 -0.00154 0.00025 -0.00415 -0.00390 2.85663 R6 2.29941 0.00058 -0.00020 0.00163 0.00143 2.30085 R7 2.78994 -0.00074 0.00036 -0.00210 -0.00174 2.78820 R8 2.60715 -0.00001 -0.00009 0.00030 0.00024 2.60738 R9 2.77422 0.00140 0.00138 0.00070 0.00205 2.77627 R10 3.09994 0.00442 -0.00532 0.03147 0.02615 3.12608 R11 2.07718 0.00016 0.00034 -0.00079 -0.00046 2.07672 R12 2.59092 0.00195 0.00018 0.00589 0.00604 2.59696 R13 2.05313 0.00011 0.00015 -0.00031 -0.00015 2.05297 R14 2.66333 -0.00047 0.00008 -0.00145 -0.00136 2.66197 R15 2.04999 0.00016 0.00010 0.00001 0.00011 2.05010 R16 2.69438 0.00004 -0.00019 0.00118 0.00102 2.69541 R17 2.05717 0.00008 0.00011 -0.00017 -0.00006 2.05711 R18 2.85797 0.00014 0.00015 -0.00018 -0.00003 2.85794 R19 2.90399 -0.00002 -0.00001 0.00018 0.00017 2.90417 R20 2.07044 0.00022 0.00017 0.00003 0.00019 2.07064 R21 2.07905 0.00016 0.00016 -0.00009 0.00006 2.07912 R22 2.07256 0.00020 0.00018 -0.00010 0.00008 2.07264 R23 2.06530 0.00024 0.00027 -0.00030 -0.00003 2.06527 R24 2.27825 -0.00139 -0.00017 0.00080 0.00063 2.27888 R25 2.28322 -0.00152 -0.00002 -0.00170 -0.00172 2.28150 A1 1.96601 -0.00023 -0.00010 0.00065 0.00054 1.96655 A2 1.88632 0.00024 0.00011 0.00077 0.00087 1.88720 A3 1.86143 -0.00004 0.00026 -0.00186 -0.00159 1.85984 A4 1.96396 -0.00011 -0.00031 0.00018 -0.00012 1.96384 A5 1.92521 0.00019 0.00011 0.00005 0.00015 1.92537 A6 1.85469 -0.00004 -0.00003 0.00008 0.00005 1.85474 A7 2.04226 0.00046 0.00018 0.00177 0.00192 2.04417 A8 2.18410 -0.00047 -0.00021 -0.00233 -0.00255 2.18155 A9 2.05561 0.00001 -0.00001 0.00116 0.00113 2.05674 A10 2.03762 -0.00042 0.00014 -0.00088 -0.00070 2.03691 A11 2.12871 0.00007 0.00002 -0.00036 -0.00033 2.12837 A12 2.11511 0.00036 -0.00011 0.00108 0.00093 2.11604 A13 2.05021 -0.00026 0.00005 -0.00120 -0.00125 2.04897 A14 1.97296 -0.00155 -0.00121 -0.00252 -0.00370 1.96926 A15 1.91387 0.00015 -0.00031 -0.00111 -0.00146 1.91241 A16 1.82884 0.00159 0.00191 -0.00056 0.00138 1.83022 A17 1.95267 0.00030 -0.00350 0.01899 0.01556 1.96822 A18 1.71563 -0.00023 0.00363 -0.01588 -0.01231 1.70333 A19 2.10473 -0.00032 -0.00028 0.00027 -0.00017 2.10456 A20 2.04783 0.00073 0.00059 0.00182 0.00250 2.05033 A21 2.12974 -0.00041 -0.00020 -0.00205 -0.00216 2.12758 A22 2.08053 -0.00014 -0.00015 -0.00067 -0.00096 2.07956 A23 2.11087 0.00001 0.00010 -0.00086 -0.00072 2.11015 A24 2.09076 0.00013 0.00011 0.00092 0.00106 2.09182 A25 2.16001 -0.00001 0.00045 -0.00164 -0.00125 2.15876 A26 2.06445 -0.00003 -0.00041 0.00109 0.00069 2.06514 A27 2.05873 0.00004 -0.00004 0.00053 0.00051 2.05924 A28 2.05344 0.00037 0.00018 0.00133 0.00150 2.05494 A29 2.11363 -0.00024 -0.00011 -0.00095 -0.00107 2.11256 A30 2.11591 -0.00013 -0.00005 -0.00048 -0.00051 2.11540 A31 1.94737 0.00007 0.00017 0.00003 0.00020 1.94757 A32 1.90880 -0.00002 0.00017 -0.00160 -0.00143 1.90737 A33 1.89422 0.00001 0.00002 0.00085 0.00086 1.89508 A34 1.93538 -0.00011 -0.00038 -0.00009 -0.00047 1.93491 A35 1.92331 0.00003 -0.00005 0.00098 0.00093 1.92425 A36 1.85190 0.00002 0.00008 -0.00018 -0.00010 1.85180 A37 1.94434 -0.00014 -0.00002 -0.00006 -0.00009 1.94425 A38 1.91541 0.00006 0.00009 -0.00054 -0.00045 1.91496 A39 1.91840 -0.00004 -0.00022 0.00040 0.00018 1.91858 A40 1.90821 -0.00003 0.00006 -0.00078 -0.00071 1.90749 A41 1.91183 0.00018 0.00012 0.00072 0.00084 1.91267 A42 1.86389 -0.00001 -0.00002 0.00026 0.00024 1.86413 A43 2.03693 -0.00163 -0.00072 -0.00231 -0.00305 2.03388 A44 1.96700 0.00304 0.00225 0.00261 0.00484 1.97184 A45 2.27907 -0.00139 -0.00155 -0.00008 -0.00164 2.27743 D1 0.43038 -0.00002 0.00172 -0.01408 -0.01237 0.41801 D2 -2.76556 0.00015 0.00083 -0.00056 0.00027 -2.76530 D3 2.61115 -0.00013 0.00133 -0.01284 -0.01151 2.59964 D4 -0.58479 0.00003 0.00044 0.00069 0.00112 -0.58367 D5 -1.68407 -0.00008 0.00147 -0.01329 -0.01182 -1.69589 D6 1.40317 0.00008 0.00059 0.00023 0.00081 1.40399 D7 -0.93322 0.00015 -0.00011 0.00616 0.00605 -0.92717 D8 1.18262 0.00005 0.00001 0.00479 0.00479 1.18741 D9 -3.05567 0.00005 -0.00009 0.00502 0.00492 -3.05074 D10 -3.07093 0.00008 0.00006 0.00452 0.00458 -3.06635 D11 -0.95509 -0.00001 0.00018 0.00314 0.00332 -0.95177 D12 1.08981 -0.00002 0.00008 0.00337 0.00345 1.09326 D13 1.14444 0.00007 0.00023 0.00427 0.00449 1.14894 D14 -3.02290 -0.00002 0.00035 0.00289 0.00324 -3.01966 D15 -0.97800 -0.00003 0.00024 0.00312 0.00337 -0.97464 D16 -3.11596 0.00015 -0.00243 0.01426 0.01184 -3.10412 D17 0.08849 0.00004 -0.00342 0.01710 0.01369 0.10218 D18 0.07586 0.00001 -0.00160 0.00187 0.00026 0.07612 D19 -3.00287 -0.00010 -0.00259 0.00471 0.00211 -3.00077 D20 -3.02155 -0.00034 -0.00831 -0.00601 -0.01433 -3.03588 D21 1.12791 -0.00099 -0.00997 -0.00201 -0.01198 1.11592 D22 -0.76702 0.00001 -0.01352 0.01907 0.00552 -0.76150 D23 0.05771 -0.00024 -0.00732 -0.00888 -0.01621 0.04150 D24 -2.07602 -0.00089 -0.00898 -0.00488 -0.01386 -2.08988 D25 2.31224 0.00011 -0.01254 0.01620 0.00364 2.31587 D26 3.02569 0.00000 0.00519 -0.01580 -0.01061 3.01507 D27 -0.09452 0.00001 0.00342 -0.01013 -0.00671 -0.10123 D28 -0.05028 -0.00009 0.00415 -0.01276 -0.00862 -0.05891 D29 3.11270 -0.00008 0.00238 -0.00710 -0.00472 3.10797 D30 -0.00845 0.00042 0.00606 0.03284 0.03888 0.03044 D31 -3.10571 0.00042 0.00250 0.03198 0.03447 -3.07124 D32 2.19769 -0.00050 0.00610 0.02816 0.03424 2.23193 D33 -0.89957 -0.00049 0.00254 0.02730 0.02982 -0.86975 D34 -2.24457 0.00013 0.00978 0.01702 0.02681 -2.21777 D35 0.94135 0.00014 0.00622 0.01616 0.02239 0.96374 D36 0.17239 -0.00023 0.00805 0.00295 0.01095 0.18334 D37 -2.98754 0.00060 0.00729 0.01392 0.02115 -2.96639 D38 -2.08083 -0.00005 0.00736 0.00665 0.01402 -2.06681 D39 1.04243 0.00078 0.00660 0.01762 0.02423 1.06666 D40 2.18929 -0.00075 0.00920 -0.00784 0.00140 2.19069 D41 -0.97064 0.00009 0.00844 0.00313 0.01160 -0.95904 D42 -0.04455 -0.00027 -0.00178 -0.03371 -0.03549 -0.08004 D43 -3.13750 -0.00019 -0.00336 -0.01908 -0.02244 3.12324 D44 3.05059 -0.00025 0.00196 -0.03271 -0.03076 3.01984 D45 -0.04236 -0.00018 0.00038 -0.01807 -0.01771 -0.06006 D46 0.05427 -0.00006 -0.00166 0.01092 0.00926 0.06353 D47 -3.08594 0.00012 -0.00144 0.01944 0.01800 -3.06794 D48 -3.13540 -0.00014 -0.00009 -0.00359 -0.00370 -3.13909 D49 0.00758 0.00005 0.00012 0.00493 0.00504 0.01262 D50 -0.00565 0.00022 0.00046 0.01267 0.01312 0.00747 D51 3.11453 0.00021 0.00223 0.00699 0.00920 3.12373 D52 3.13457 0.00003 0.00024 0.00417 0.00441 3.13897 D53 -0.02844 0.00002 0.00201 -0.00151 0.00049 -0.02795 D54 -0.41591 -0.00007 -0.00168 0.00076 -0.00092 -0.41683 D55 -2.56359 0.00004 -0.00143 0.00196 0.00053 -2.56306 D56 1.70658 0.00002 -0.00162 0.00257 0.00095 1.70753 D57 2.74784 -0.00007 -0.00352 0.00660 0.00309 2.75093 D58 0.60016 0.00004 -0.00326 0.00781 0.00455 0.60470 D59 -1.41286 0.00002 -0.00345 0.00842 0.00496 -1.40790 D60 0.92055 0.00003 0.00010 0.00128 0.00137 0.92192 D61 -1.19949 0.00007 -0.00004 0.00252 0.00247 -1.19702 D62 3.04680 0.00001 -0.00011 0.00224 0.00212 3.04892 D63 3.05301 -0.00002 0.00016 -0.00081 -0.00065 3.05236 D64 0.93297 0.00002 0.00003 0.00043 0.00045 0.93342 D65 -1.10393 -0.00005 -0.00005 0.00015 0.00010 -1.10383 D66 -1.18500 -0.00005 -0.00001 -0.00048 -0.00048 -1.18548 D67 2.97814 -0.00001 -0.00014 0.00076 0.00062 2.97876 D68 0.94125 -0.00007 -0.00022 0.00048 0.00026 0.94152 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.095968 0.001800 NO RMS Displacement 0.014955 0.001200 NO Predicted change in Energy=-1.484122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036314 0.083983 -0.072937 2 6 0 -0.137417 0.077981 1.434521 3 6 0 1.153064 -0.050238 2.211275 4 6 0 1.039583 -0.104297 3.681362 5 6 0 2.287421 -0.091178 4.456666 6 6 0 3.503160 0.005308 3.823229 7 6 0 3.546125 -0.006426 2.415278 8 6 0 2.384256 -0.038666 1.588544 9 6 0 2.495247 -0.026738 0.080310 10 6 0 1.236867 -0.607401 -0.583861 11 1 0 1.181935 -1.683235 -0.377655 12 1 0 1.310970 -0.496943 -1.668632 13 1 0 3.388571 -0.585020 -0.221228 14 1 0 2.656945 1.009842 -0.251112 15 1 0 4.519624 0.000284 1.928190 16 1 0 4.426897 0.032492 4.391479 17 1 0 2.208755 -0.198512 5.534871 18 7 0 0.223460 -1.441248 4.213393 19 8 0 -0.004765 -2.295009 3.392860 20 8 0 -0.039885 -1.395151 5.390739 21 1 0 0.318594 0.651455 4.022997 22 8 0 -1.170311 0.209569 2.065597 23 1 0 -0.947926 -0.365419 -0.476942 24 1 0 -0.048960 1.140179 -0.384159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510856 0.000000 3 C 2.578809 1.511664 0.000000 4 C 3.909956 2.543000 1.475451 0.000000 5 C 5.093891 3.878378 2.515994 1.469139 0.000000 6 C 5.264425 4.354883 2.850339 2.470091 1.374253 7 C 4.362712 3.812806 2.402141 2.809858 2.399746 8 C 2.938489 2.529063 1.379768 2.488441 2.870237 9 C 2.538611 2.962393 2.518535 3.884912 4.381761 10 C 1.536244 2.536192 2.851357 4.299320 5.174655 11 H 2.167958 2.850711 3.061057 4.357628 5.208398 12 H 2.167693 3.472452 3.908728 5.371243 6.215897 13 H 3.492763 3.951413 3.346723 4.580288 4.831055 14 H 2.853526 3.393845 3.073886 4.395625 4.848914 15 H 4.976754 4.683778 3.378819 3.898106 3.374061 16 H 6.312996 5.438624 3.934224 3.463650 2.144038 17 H 6.047119 4.732213 3.490382 2.193476 1.086387 18 N 4.557021 3.187541 2.609129 1.654253 2.478267 19 O 4.203849 3.079573 2.788496 2.443995 3.353009 20 O 5.660354 4.222711 3.652522 2.398651 2.826517 21 H 4.150260 2.690172 2.114486 1.098955 2.148454 22 O 2.423849 1.217556 2.342391 2.755511 4.214686 23 H 1.093718 2.123022 3.426370 4.616261 5.906197 24 H 1.101167 2.108006 3.098101 4.388861 5.514390 6 7 8 9 10 6 C 0.000000 7 C 1.408656 0.000000 8 C 2.499540 1.426349 0.000000 9 C 3.876385 2.560631 1.512359 0.000000 10 C 4.993389 3.832581 2.521765 1.536819 0.000000 11 H 5.087897 4.025116 2.831275 2.162985 1.096794 12 H 5.934517 4.681330 3.459935 2.163886 1.092896 13 H 4.088918 2.703841 2.140660 1.095734 2.182163 14 H 4.280821 2.988825 2.134962 1.100221 2.177801 15 H 2.150442 1.088577 2.162562 2.741075 4.178058 16 H 1.084867 2.163942 3.468991 4.724507 5.944726 17 H 2.155631 3.399606 3.953461 5.464780 6.208916 18 N 3.605715 4.041291 3.677786 4.923843 4.973524 19 O 4.216896 4.336139 3.748874 4.729492 4.494884 20 O 4.119653 4.862242 4.708843 6.041532 6.160072 21 H 3.255591 3.665314 3.266464 4.554398 4.863238 22 O 4.997232 4.734312 3.595017 4.175347 3.671726 23 H 6.200087 5.356334 3.934010 3.504379 2.200752 24 H 5.622064 4.698530 3.346904 2.837325 2.178822 11 12 13 14 15 11 H 0.000000 12 H 1.757999 0.000000 13 H 2.469775 2.533607 0.000000 14 H 3.073163 2.468079 1.754923 0.000000 15 H 4.392189 4.845598 2.498370 3.039430 0.000000 16 H 6.018151 6.834783 4.768281 5.063753 2.465245 17 H 6.181968 7.265366 5.888466 5.927782 4.288098 18 N 4.696270 6.055791 5.515153 5.644599 5.075154 19 O 3.999913 5.530181 5.244084 5.593324 5.280504 20 O 5.903407 7.243363 6.626070 6.699804 5.892844 21 H 5.055875 5.890524 5.382107 4.885114 4.739293 22 O 3.883973 4.538764 5.161816 4.544829 5.695441 23 H 2.506552 2.557349 4.349578 3.864899 5.984355 24 H 3.080067 2.485850 3.849607 2.712308 5.245786 16 17 18 19 20 16 H 0.000000 17 H 2.506164 0.000000 18 N 4.457859 2.689255 0.000000 19 O 5.104325 3.726014 1.205931 0.000000 20 O 4.794667 2.551294 1.207319 2.191461 0.000000 21 H 4.170977 2.565330 2.103499 3.030393 2.487533 22 O 6.063813 4.860091 3.046445 3.064806 3.861290 23 H 7.262822 6.792231 4.952656 4.425860 6.026157 24 H 6.638297 6.474897 5.279722 5.105717 6.306935 21 22 23 24 21 H 0.000000 22 O 2.498703 0.000000 23 H 4.784094 2.616213 0.000000 24 H 4.449379 2.850398 1.756011 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420776 -1.365985 -0.272951 2 6 0 0.939026 -1.284926 -0.556734 3 6 0 0.265038 0.048319 -0.325811 4 6 0 -1.190802 0.104561 -0.558880 5 6 0 -1.838986 1.420129 -0.472243 6 6 0 -1.097817 2.549475 -0.219623 7 6 0 0.278303 2.420472 0.052336 8 6 0 0.980236 1.179524 0.009791 9 6 0 2.464760 1.109056 0.289883 10 6 0 2.891016 -0.300647 0.729035 11 1 0 2.471706 -0.513801 1.719845 12 1 0 3.978444 -0.339487 0.831072 13 1 0 2.724586 1.850856 1.053332 14 1 0 3.007646 1.404864 -0.620203 15 1 0 0.838146 3.315130 0.319099 16 1 0 -1.568634 3.525660 -0.171332 17 1 0 -2.919773 1.454254 -0.576989 18 7 0 -2.044847 -0.858550 0.480148 19 8 0 -1.432332 -1.326395 1.407625 20 8 0 -3.207748 -0.966854 0.174285 21 1 0 -1.435959 -0.430093 -1.487182 22 8 0 0.260948 -2.196705 -0.994124 23 1 0 2.648545 -2.382883 0.059102 24 1 0 2.932981 -1.234884 -1.238884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0163499 0.6781133 0.4675440 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.5636965072 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.002050 -0.000263 0.005268 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098018190 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0093 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 0.000273077 0.000356717 0.000149605 2 6 0.000738547 -0.001346402 0.000386111 3 6 -0.001079012 0.000304641 0.000170665 4 6 0.002613212 0.000725114 -0.001758268 5 6 -0.000985293 0.001164742 -0.000290759 6 6 -0.000461216 -0.001042044 -0.000395035 7 6 -0.000526856 0.000130789 0.000289606 8 6 0.000103442 0.000178740 0.000393343 9 6 -0.000259818 -0.000030287 0.000135413 10 6 -0.000056917 0.000121047 0.000323489 11 1 0.000001738 -0.000184379 0.000011827 12 1 -0.000059187 0.000069328 -0.000230677 13 1 0.000111671 -0.000147313 -0.000113522 14 1 0.000034538 0.000105683 -0.000091218 15 1 0.000067981 0.000293908 -0.000010338 16 1 0.000031144 -0.000266334 0.000143390 17 1 0.000340061 0.000430776 0.000376515 18 7 -0.002432580 -0.003375052 0.001061356 19 8 0.000735178 0.002098993 0.001105553 20 8 0.000542838 -0.000236497 -0.001731505 21 1 0.000275214 0.000340936 0.000429650 22 8 0.000235750 0.000292304 -0.000100974 23 1 -0.000151611 -0.000156052 -0.000076627 24 1 -0.000091902 0.000170644 -0.000177600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375052 RMS 0.000820805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377073 RMS 0.000409868 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.21D-04 DEPred=-1.48D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.2498D+00 3.6200D-01 Trust test= 8.18D-01 RLast= 1.21D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00225 0.00582 0.00672 0.00760 0.01102 Eigenvalues --- 0.01362 0.01579 0.01801 0.01855 0.02065 Eigenvalues --- 0.02329 0.02910 0.03159 0.03409 0.03805 Eigenvalues --- 0.04399 0.04705 0.05046 0.05591 0.05999 Eigenvalues --- 0.07238 0.07359 0.08037 0.08154 0.09297 Eigenvalues --- 0.09558 0.10613 0.12241 0.13704 0.15943 Eigenvalues --- 0.15995 0.16038 0.18355 0.19209 0.20626 Eigenvalues --- 0.21011 0.22006 0.22280 0.24205 0.24765 Eigenvalues --- 0.25226 0.25593 0.27809 0.28484 0.28872 Eigenvalues --- 0.29435 0.29788 0.30792 0.31888 0.31919 Eigenvalues --- 0.31960 0.31992 0.32015 0.32252 0.33311 Eigenvalues --- 0.33393 0.34675 0.34709 0.39988 0.48347 Eigenvalues --- 0.50839 0.53961 0.56974 0.71030 0.92821 Eigenvalues --- 1.02334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-1.88282038D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65870 0.67224 -0.33094 Iteration 1 RMS(Cart)= 0.01261430 RMS(Int)= 0.00013362 Iteration 2 RMS(Cart)= 0.00015521 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00005 -0.00006 0.00030 0.00024 2.85535 R2 2.90308 -0.00021 0.00046 -0.00050 -0.00003 2.90305 R3 2.06683 0.00022 -0.00073 0.00075 0.00002 2.06685 R4 2.08090 0.00022 -0.00037 0.00045 0.00008 2.08098 R5 2.85663 -0.00091 0.00069 -0.00255 -0.00186 2.85477 R6 2.30085 -0.00022 0.00001 0.00083 0.00084 2.30169 R7 2.78820 -0.00077 -0.00032 -0.00438 -0.00470 2.78350 R8 2.60738 -0.00038 0.00016 -0.00050 -0.00038 2.60701 R9 2.77627 -0.00087 -0.00419 -0.00009 -0.00426 2.77201 R10 3.12608 0.00193 0.00449 0.02287 0.02737 3.15345 R11 2.07672 0.00019 -0.00069 0.00033 -0.00036 2.07636 R12 2.59696 -0.00055 -0.00252 0.00204 -0.00046 2.59650 R13 2.05297 0.00031 -0.00033 0.00060 0.00026 2.05324 R14 2.66197 -0.00035 0.00026 -0.00096 -0.00070 2.66127 R15 2.05010 0.00009 -0.00030 0.00025 -0.00004 2.05006 R16 2.69541 -0.00035 0.00013 0.00057 0.00067 2.69608 R17 2.05711 0.00007 -0.00027 0.00011 -0.00015 2.05696 R18 2.85794 0.00010 -0.00036 0.00047 0.00011 2.85805 R19 2.90417 -0.00005 -0.00004 0.00029 0.00025 2.90442 R20 2.07064 0.00020 -0.00049 0.00068 0.00019 2.07082 R21 2.07912 0.00013 -0.00041 0.00042 0.00000 2.07912 R22 2.07264 0.00018 -0.00049 0.00056 0.00008 2.07272 R23 2.06527 0.00023 -0.00067 0.00064 -0.00003 2.06524 R24 2.27888 -0.00238 0.00023 -0.00354 -0.00331 2.27556 R25 2.28150 -0.00182 0.00065 -0.00289 -0.00225 2.27926 A1 1.96655 -0.00020 0.00006 -0.00004 0.00001 1.96655 A2 1.88720 0.00007 -0.00057 0.00040 -0.00016 1.88704 A3 1.85984 0.00013 -0.00010 0.00008 -0.00002 1.85982 A4 1.96384 0.00000 0.00083 -0.00107 -0.00024 1.96360 A5 1.92537 0.00006 -0.00033 0.00106 0.00074 1.92611 A6 1.85474 -0.00004 0.00006 -0.00041 -0.00035 1.85439 A7 2.04417 0.00025 -0.00110 0.00173 0.00058 2.04475 A8 2.18155 -0.00011 0.00139 -0.00219 -0.00078 2.18077 A9 2.05674 -0.00015 -0.00035 0.00037 0.00003 2.05678 A10 2.03691 0.00010 -0.00011 -0.00024 -0.00032 2.03660 A11 2.12837 0.00008 0.00006 0.00055 0.00057 2.12894 A12 2.11604 -0.00018 -0.00004 0.00004 -0.00002 2.11602 A13 2.04897 0.00056 0.00030 0.00205 0.00229 2.05125 A14 1.96926 -0.00103 0.00431 -0.00906 -0.00475 1.96451 A15 1.91241 0.00012 0.00129 0.00022 0.00135 1.91376 A16 1.83022 0.00053 -0.00530 0.00741 0.00216 1.83238 A17 1.96822 -0.00058 0.00352 0.00361 0.00701 1.97523 A18 1.70333 0.00032 -0.00495 -0.00577 -0.01063 1.69270 A19 2.10456 -0.00035 0.00078 -0.00159 -0.00081 2.10375 A20 2.05033 0.00057 -0.00233 0.00503 0.00264 2.05297 A21 2.12758 -0.00023 0.00125 -0.00336 -0.00217 2.12540 A22 2.07956 0.00010 0.00070 0.00041 0.00112 2.08068 A23 2.11015 -0.00017 -0.00001 -0.00144 -0.00148 2.10867 A24 2.09182 0.00007 -0.00063 0.00143 0.00077 2.09259 A25 2.15876 0.00006 -0.00070 -0.00021 -0.00094 2.15783 A26 2.06514 -0.00006 0.00080 -0.00025 0.00057 2.06571 A27 2.05924 -0.00000 -0.00009 0.00037 0.00030 2.05954 A28 2.05494 -0.00017 -0.00096 0.00029 -0.00072 2.05422 A29 2.11256 -0.00006 0.00063 -0.00079 -0.00019 2.11237 A30 2.11540 0.00023 0.00030 0.00069 0.00101 2.11641 A31 1.94757 -0.00006 -0.00050 0.00094 0.00043 1.94800 A32 1.90737 0.00008 0.00007 -0.00115 -0.00108 1.90629 A33 1.89508 0.00004 -0.00034 0.00120 0.00086 1.89594 A34 1.93491 -0.00007 0.00112 -0.00189 -0.00077 1.93414 A35 1.92425 0.00002 -0.00020 0.00112 0.00093 1.92518 A36 1.85180 -0.00000 -0.00016 -0.00023 -0.00039 1.85140 A37 1.94425 -0.00004 0.00009 0.00109 0.00117 1.94542 A38 1.91496 0.00003 -0.00006 -0.00049 -0.00055 1.91441 A39 1.91858 -0.00004 0.00050 -0.00065 -0.00015 1.91843 A40 1.90749 -0.00001 0.00009 -0.00088 -0.00079 1.90670 A41 1.91267 0.00007 -0.00059 0.00099 0.00040 1.91307 A42 1.86413 -0.00000 -0.00003 -0.00012 -0.00015 1.86398 A43 2.03388 -0.00115 0.00285 -0.00629 -0.00345 2.03043 A44 1.97184 0.00067 -0.00732 0.00726 -0.00007 1.97177 A45 2.27743 0.00048 0.00446 -0.00091 0.00355 2.28097 D1 0.41801 0.00015 -0.00012 -0.00249 -0.00261 0.41541 D2 -2.76530 -0.00009 -0.00219 -0.00499 -0.00718 -2.77248 D3 2.59964 0.00006 0.00057 -0.00360 -0.00303 2.59661 D4 -0.58367 -0.00018 -0.00150 -0.00610 -0.00760 -0.59127 D5 -1.69589 0.00010 0.00032 -0.00384 -0.00352 -1.69940 D6 1.40399 -0.00014 -0.00176 -0.00634 -0.00809 1.39590 D7 -0.92717 -0.00001 -0.00180 0.00473 0.00294 -0.92423 D8 1.18741 -0.00004 -0.00167 0.00400 0.00233 1.18975 D9 -3.05074 -0.00005 -0.00145 0.00319 0.00174 -3.04900 D10 -3.06635 0.00005 -0.00172 0.00504 0.00333 -3.06303 D11 -0.95177 0.00003 -0.00160 0.00432 0.00272 -0.94904 D12 1.09326 0.00002 -0.00137 0.00350 0.00213 1.09539 D13 1.14894 0.00006 -0.00211 0.00553 0.00343 1.15236 D14 -3.01966 0.00004 -0.00198 0.00481 0.00282 -3.01684 D15 -0.97464 0.00003 -0.00176 0.00399 0.00223 -0.97241 D16 -3.10412 -0.00010 0.00208 0.00451 0.00658 -3.09754 D17 0.10218 -0.00014 0.00396 -0.00156 0.00239 0.10457 D18 0.07612 0.00013 0.00395 0.00689 0.01084 0.08696 D19 -3.00077 0.00008 0.00582 0.00083 0.00665 -2.99411 D20 -3.03588 -0.00006 0.02585 -0.01648 0.00939 -3.02649 D21 1.11592 -0.00036 0.02922 -0.02056 0.00867 1.12459 D22 -0.76150 -0.00029 0.03222 -0.00918 0.02301 -0.73850 D23 0.04150 -0.00001 0.02400 -0.01044 0.01357 0.05506 D24 -2.08988 -0.00030 0.02737 -0.01452 0.01285 -2.07704 D25 2.31587 -0.00023 0.03036 -0.00315 0.02719 2.34306 D26 3.01507 0.00013 -0.00947 0.01216 0.00269 3.01777 D27 -0.10123 0.00008 -0.00634 0.00388 -0.00246 -0.10369 D28 -0.05891 0.00007 -0.00751 0.00584 -0.00168 -0.06058 D29 3.10797 0.00002 -0.00439 -0.00244 -0.00683 3.10115 D30 0.03044 -0.00019 -0.02855 0.00236 -0.02616 0.00428 D31 -3.07124 0.00000 -0.01807 0.00043 -0.01760 -3.08884 D32 2.23193 -0.00072 -0.02707 -0.00204 -0.02906 2.20287 D33 -0.86975 -0.00053 -0.01659 -0.00397 -0.02050 -0.89025 D34 -2.21777 -0.00031 -0.03382 -0.00354 -0.03750 -2.25526 D35 0.96374 -0.00012 -0.02334 -0.00548 -0.02894 0.93480 D36 0.18334 0.00012 -0.02403 -0.00976 -0.03379 0.14955 D37 -2.96639 0.00000 -0.02559 -0.00356 -0.02916 -2.99554 D38 -2.06681 -0.00029 -0.02334 -0.01182 -0.03511 -2.10191 D39 1.06666 -0.00041 -0.02490 -0.00562 -0.03047 1.03618 D40 2.19069 0.00007 -0.02367 -0.01566 -0.03938 2.15131 D41 -0.95904 -0.00004 -0.02524 -0.00947 -0.03474 -0.99378 D42 -0.08004 0.00032 0.01660 0.00975 0.02631 -0.05373 D43 3.12324 0.00019 0.01614 0.00220 0.01832 3.14156 D44 3.01984 0.00014 0.00556 0.01196 0.01750 3.03734 D45 -0.06006 0.00001 0.00509 0.00442 0.00951 -0.05055 D46 0.06353 -0.00026 0.00102 -0.01511 -0.01411 0.04942 D47 -3.06794 -0.00024 -0.00251 -0.00513 -0.00765 -3.07559 D48 -3.13909 -0.00014 0.00150 -0.00775 -0.00627 3.13782 D49 0.01262 -0.00012 -0.00203 0.00223 0.00019 0.01281 D50 0.00747 0.00008 -0.00563 0.00711 0.00148 0.00895 D51 3.12373 0.00013 -0.00875 0.01538 0.00662 3.13036 D52 3.13897 0.00006 -0.00210 -0.00285 -0.00496 3.13402 D53 -0.02795 0.00011 -0.00523 0.00543 0.00019 -0.02776 D54 -0.41683 -0.00000 0.00456 -0.00186 0.00269 -0.41414 D55 -2.56306 0.00007 0.00343 0.00071 0.00414 -2.55892 D56 1.70753 0.00000 0.00377 0.00095 0.00472 1.71224 D57 2.75093 -0.00005 0.00781 -0.01042 -0.00262 2.74831 D58 0.60470 0.00002 0.00668 -0.00785 -0.00117 0.60353 D59 -1.40790 -0.00004 0.00702 -0.00761 -0.00059 -1.40849 D60 0.92192 -0.00000 -0.00072 -0.00197 -0.00269 0.91922 D61 -1.19702 -0.00000 -0.00075 -0.00147 -0.00223 -1.19925 D62 3.04892 -0.00004 -0.00044 -0.00139 -0.00183 3.04709 D63 3.05236 0.00001 -0.00019 -0.00413 -0.00432 3.04803 D64 0.93342 0.00001 -0.00022 -0.00363 -0.00386 0.92956 D65 -1.10383 -0.00002 0.00009 -0.00355 -0.00346 -1.10728 D66 -1.18548 -0.00002 0.00018 -0.00488 -0.00471 -1.19019 D67 2.97876 -0.00002 0.00014 -0.00438 -0.00424 2.97452 D68 0.94152 -0.00005 0.00046 -0.00430 -0.00384 0.93768 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.071428 0.001800 NO RMS Displacement 0.012618 0.001200 NO Predicted change in Energy=-9.278412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036722 0.085278 -0.071551 2 6 0 -0.135742 0.086144 1.436185 3 6 0 1.154159 -0.042285 2.211948 4 6 0 1.040806 -0.098036 3.679488 5 6 0 2.284456 -0.073215 4.456965 6 6 0 3.501740 0.004603 3.824455 7 6 0 3.546867 -0.005475 2.416928 8 6 0 2.385160 -0.034320 1.589227 9 6 0 2.495829 -0.029387 0.080874 10 6 0 1.235541 -0.608770 -0.581101 11 1 0 1.178995 -1.683968 -0.371816 12 1 0 1.308938 -0.501648 -1.666239 13 1 0 3.386752 -0.593446 -0.217364 14 1 0 2.662965 1.004606 -0.255891 15 1 0 4.520824 -0.006357 1.930895 16 1 0 4.424298 0.023288 4.394916 17 1 0 2.205528 -0.164882 5.536736 18 7 0 0.228710 -1.456784 4.207671 19 8 0 -0.018909 -2.289143 3.373461 20 8 0 -0.009714 -1.432949 5.389761 21 1 0 0.302378 0.640294 4.021354 22 8 0 -1.167598 0.228109 2.067567 23 1 0 -0.948900 -0.366117 -0.472078 24 1 0 -0.050466 1.140069 -0.387603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510985 0.000000 3 C 2.578535 1.510678 0.000000 4 C 3.907040 2.539802 1.472966 0.000000 5 C 5.091212 3.873998 2.513688 1.466884 0.000000 6 C 5.263657 4.352213 2.848423 2.467336 1.374011 7 C 4.363815 3.812067 2.401753 2.807661 2.400004 8 C 2.939048 2.528414 1.379568 2.486068 2.869769 9 C 2.539724 2.962327 2.518278 3.882245 4.381412 10 C 1.536229 2.536290 2.851079 4.295508 5.173891 11 H 2.167570 2.851438 3.061303 4.352854 5.209001 12 H 2.167559 3.472410 3.908363 5.367643 6.215208 13 H 3.493151 3.950193 3.345116 4.575406 4.830636 14 H 2.857877 3.396977 3.076151 4.397093 4.849328 15 H 4.978897 4.683684 3.378566 3.895703 3.374439 16 H 6.312993 5.436175 3.932360 3.460429 2.142916 17 H 6.045094 4.728539 3.489216 2.193267 1.086526 18 N 4.556331 3.192896 2.615372 1.668734 2.490482 19 O 4.184053 3.067356 2.788112 2.453080 3.374879 20 O 5.668481 4.237250 3.658831 2.410523 2.825279 21 H 4.144262 2.679949 2.113149 1.098763 2.151159 22 O 2.423862 1.218000 2.341904 2.753490 4.209119 23 H 1.093731 2.123025 3.425160 4.611539 5.902189 24 H 1.101209 2.108135 3.099476 4.389192 5.513053 6 7 8 9 10 6 C 0.000000 7 C 1.408285 0.000000 8 C 2.498902 1.426704 0.000000 9 C 3.876520 2.561719 1.512416 0.000000 10 C 4.992075 3.833324 2.522289 1.536953 0.000000 11 H 5.084792 4.025077 2.832289 2.162549 1.096835 12 H 5.934002 4.682602 3.460449 2.164288 1.092880 13 H 4.087442 2.703857 2.139995 1.095833 2.181799 14 H 4.284014 2.990905 2.135651 1.100221 2.178597 15 H 2.150400 1.088495 2.163002 2.742938 4.179248 16 H 1.084845 2.164058 3.468904 4.725752 5.943771 17 H 2.154252 3.399677 3.953751 5.465261 6.210141 18 N 3.604890 4.040200 3.678305 4.920137 4.966404 19 O 4.226066 4.341065 3.747968 4.719273 4.476143 20 O 4.104516 4.850225 4.704853 6.035894 6.154764 21 H 3.267843 3.676671 3.272358 4.559286 4.859377 22 O 4.993929 4.733158 3.594407 4.175399 3.672994 23 H 6.197243 5.356150 3.933831 3.505040 2.200579 24 H 5.625734 4.703028 3.349525 2.840901 2.179379 11 12 13 14 15 11 H 0.000000 12 H 1.757923 0.000000 13 H 2.467242 2.534753 0.000000 14 H 3.073115 2.468050 1.754742 0.000000 15 H 4.391432 4.847772 2.499162 3.042321 0.000000 16 H 6.014021 6.835102 4.767598 5.069052 2.466089 17 H 6.186468 7.266370 5.889705 5.927182 4.288102 18 N 4.682558 6.048304 5.504499 5.648666 5.070472 19 O 3.978481 5.509708 5.231437 5.586898 5.282166 20 O 5.888277 7.238321 6.609130 6.705094 5.875772 21 H 5.046840 5.887776 5.385370 4.898972 4.752206 22 O 3.887560 4.539503 5.161198 4.546935 5.694892 23 H 2.504939 2.557777 4.349073 3.869263 5.985114 24 H 3.080099 2.485583 3.853378 2.720001 5.252277 16 17 18 19 20 16 H 0.000000 17 H 2.502419 0.000000 18 N 4.452935 2.709841 0.000000 19 O 5.112024 3.760368 1.204177 0.000000 20 O 4.771877 2.556736 1.206131 2.190575 0.000000 21 H 4.184552 2.562553 2.106627 3.017382 2.503653 22 O 6.060347 4.854643 3.060814 3.059640 3.890601 23 H 7.260201 6.789460 4.947359 4.398986 6.031695 24 H 6.644035 6.472265 5.285653 5.089803 6.324557 21 22 23 24 21 H 0.000000 22 O 2.479517 0.000000 23 H 4.771739 2.617390 0.000000 24 H 4.451200 2.847370 1.755824 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425554 -1.355398 -0.270868 2 6 0 0.945472 -1.277601 -0.564775 3 6 0 0.265385 0.051252 -0.332874 4 6 0 -1.187915 0.100530 -0.567654 5 6 0 -1.842721 1.411014 -0.492760 6 6 0 -1.112152 2.541770 -0.217862 7 6 0 0.263919 2.421262 0.056315 8 6 0 0.973518 1.184399 0.010246 9 6 0 2.456294 1.118932 0.300923 10 6 0 2.886050 -0.290948 0.736548 11 1 0 2.462085 -0.509104 1.724328 12 1 0 3.973006 -0.326108 0.844599 13 1 0 2.705946 1.857531 1.070985 14 1 0 3.005347 1.423314 -0.602614 15 1 0 0.816250 3.317319 0.333505 16 1 0 -1.591707 3.513227 -0.161426 17 1 0 -2.921789 1.442835 -0.615805 18 7 0 -2.040428 -0.868928 0.489724 19 8 0 -1.412103 -1.352443 1.396070 20 8 0 -3.209063 -0.961147 0.205927 21 1 0 -1.433117 -0.453571 -1.484239 22 8 0 0.274796 -2.188911 -1.015588 23 1 0 2.653439 -2.372328 0.061049 24 1 0 2.944076 -1.221887 -1.233142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0146209 0.6780281 0.4682476 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.4431824355 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.35D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001004 -0.000041 -0.002246 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098110173 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0093 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 0.000309410 0.000336628 0.000239508 2 6 0.000182363 -0.000814003 0.000276502 3 6 -0.000995400 -0.000224496 0.000050016 4 6 0.001258845 0.001824380 -0.001120523 5 6 -0.001066706 -0.000337301 0.000273450 6 6 -0.000052362 -0.000155628 -0.000333416 7 6 -0.000680862 -0.000863042 -0.000129648 8 6 0.000491902 0.000176187 0.000280359 9 6 -0.000079400 0.000157178 0.000162632 10 6 -0.000092833 0.000046630 0.000409641 11 1 -0.000014544 -0.000178238 -0.000003749 12 1 0.000000578 0.000072357 -0.000233910 13 1 0.000085180 -0.000092996 -0.000151856 14 1 -0.000037457 0.000106640 -0.000089737 15 1 0.000096210 0.000407745 -0.000032272 16 1 0.000104641 0.000133127 0.000034491 17 1 0.000229778 0.000069319 0.000178210 18 7 -0.001375093 -0.002669543 0.001287540 19 8 0.000603099 0.001388105 0.000603731 20 8 0.000454551 0.000270881 -0.001607636 21 1 0.000281212 0.000339705 0.000552985 22 8 0.000515025 0.000035575 -0.000394789 23 1 -0.000152340 -0.000156350 -0.000113824 24 1 -0.000065795 0.000127139 -0.000137705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669543 RMS 0.000636760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660269 RMS 0.000292072 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -9.20D-05 DEPred=-9.28D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.2498D+00 3.8835D-01 Trust test= 9.91D-01 RLast= 1.29D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00270 0.00563 0.00672 0.00748 0.01086 Eigenvalues --- 0.01343 0.01583 0.01826 0.01843 0.02070 Eigenvalues --- 0.02386 0.02939 0.03092 0.03402 0.03685 Eigenvalues --- 0.04391 0.05036 0.05250 0.05591 0.06004 Eigenvalues --- 0.07320 0.07553 0.08046 0.08165 0.09320 Eigenvalues --- 0.09557 0.10621 0.11060 0.12245 0.15954 Eigenvalues --- 0.16020 0.16021 0.17687 0.19193 0.20782 Eigenvalues --- 0.20907 0.21647 0.22245 0.24146 0.24865 Eigenvalues --- 0.25325 0.25685 0.28481 0.28803 0.29200 Eigenvalues --- 0.29762 0.29971 0.30834 0.31888 0.31920 Eigenvalues --- 0.31958 0.31992 0.32010 0.32151 0.33312 Eigenvalues --- 0.33395 0.34655 0.34735 0.40317 0.48317 Eigenvalues --- 0.50840 0.53765 0.57111 0.70734 0.90818 Eigenvalues --- 1.02689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-7.63136384D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30648 -0.11010 -0.21056 0.01419 Iteration 1 RMS(Cart)= 0.00384499 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85535 -0.00012 0.00022 -0.00028 -0.00006 2.85529 R2 2.90305 -0.00024 -0.00000 -0.00068 -0.00068 2.90237 R3 2.06685 0.00023 0.00006 0.00057 0.00063 2.06749 R4 2.08098 0.00016 0.00001 0.00036 0.00038 2.08136 R5 2.85477 -0.00050 -0.00131 -0.00096 -0.00227 2.85250 R6 2.30169 -0.00064 0.00052 -0.00042 0.00010 2.30178 R7 2.78350 -0.00008 -0.00174 -0.00059 -0.00233 2.78118 R8 2.60701 0.00005 -0.00008 0.00025 0.00018 2.60718 R9 2.77201 -0.00057 -0.00075 -0.00367 -0.00442 2.76759 R10 3.15345 0.00107 0.01295 0.01120 0.02415 3.17760 R11 2.07636 0.00021 -0.00016 0.00039 0.00023 2.07659 R12 2.59650 0.00008 0.00107 0.00025 0.00132 2.59782 R13 2.05324 0.00015 0.00007 0.00034 0.00041 2.05364 R14 2.66127 -0.00011 -0.00047 -0.00044 -0.00092 2.66035 R15 2.05006 0.00011 0.00002 0.00024 0.00026 2.05032 R16 2.69608 -0.00060 0.00039 -0.00101 -0.00063 2.69545 R17 2.05696 0.00010 -0.00005 0.00021 0.00017 2.05713 R18 2.85805 0.00003 0.00004 -0.00002 0.00002 2.85808 R19 2.90442 -0.00010 0.00011 -0.00046 -0.00035 2.90407 R20 2.07082 0.00016 0.00011 0.00041 0.00052 2.07134 R21 2.07912 0.00012 0.00003 0.00026 0.00029 2.07941 R22 2.07272 0.00017 0.00006 0.00044 0.00050 2.07321 R23 2.06524 0.00024 0.00001 0.00058 0.00059 2.06583 R24 2.27556 -0.00150 -0.00091 -0.00245 -0.00336 2.27221 R25 2.27926 -0.00166 -0.00103 -0.00215 -0.00318 2.27608 A1 1.96655 -0.00006 0.00010 -0.00003 0.00007 1.96662 A2 1.88704 0.00004 0.00013 -0.00007 0.00007 1.88710 A3 1.85982 0.00007 -0.00029 0.00078 0.00049 1.86032 A4 1.96360 -0.00005 -0.00013 -0.00091 -0.00104 1.96256 A5 1.92611 0.00003 0.00027 0.00054 0.00081 1.92692 A6 1.85439 -0.00002 -0.00010 -0.00026 -0.00036 1.85403 A7 2.04475 0.00022 0.00057 0.00089 0.00146 2.04622 A8 2.18077 -0.00020 -0.00076 -0.00123 -0.00200 2.17877 A9 2.05678 -0.00002 0.00023 0.00008 0.00030 2.05708 A10 2.03660 0.00043 -0.00022 0.00182 0.00160 2.03819 A11 2.12894 -0.00016 0.00011 -0.00083 -0.00072 2.12822 A12 2.11602 -0.00028 0.00017 -0.00103 -0.00085 2.11517 A13 2.05125 0.00047 0.00046 0.00237 0.00279 2.05404 A14 1.96451 -0.00052 -0.00231 -0.00333 -0.00564 1.95887 A15 1.91376 0.00022 0.00009 0.00561 0.00560 1.91936 A16 1.83238 -0.00016 0.00114 -0.00440 -0.00326 1.82912 A17 1.97523 -0.00041 0.00483 -0.00099 0.00379 1.97902 A18 1.69270 0.00033 -0.00528 -0.00053 -0.00581 1.68689 A19 2.10375 -0.00040 -0.00031 -0.00149 -0.00180 2.10195 A20 2.05297 0.00046 0.00136 0.00249 0.00385 2.05683 A21 2.12540 -0.00006 -0.00111 -0.00076 -0.00188 2.12352 A22 2.08068 0.00008 0.00014 0.00063 0.00075 2.08143 A23 2.10867 -0.00000 -0.00059 -0.00017 -0.00076 2.10791 A24 2.09259 -0.00007 0.00045 -0.00013 0.00032 2.09291 A25 2.15783 0.00017 -0.00048 0.00013 -0.00037 2.15745 A26 2.06571 -0.00010 0.00027 -0.00007 0.00019 2.06590 A27 2.05954 -0.00006 0.00019 0.00006 0.00024 2.05978 A28 2.05422 -0.00004 0.00009 -0.00030 -0.00021 2.05402 A29 2.11237 0.00005 -0.00028 0.00038 0.00010 2.11248 A30 2.11641 -0.00002 0.00020 -0.00009 0.00012 2.11653 A31 1.94800 -0.00007 0.00019 -0.00046 -0.00027 1.94773 A32 1.90629 0.00011 -0.00059 0.00081 0.00022 1.90651 A33 1.89594 0.00005 0.00044 0.00061 0.00105 1.89699 A34 1.93414 -0.00010 -0.00037 -0.00078 -0.00115 1.93299 A35 1.92518 0.00001 0.00046 -0.00017 0.00029 1.92546 A36 1.85140 0.00000 -0.00013 0.00005 -0.00008 1.85132 A37 1.94542 -0.00002 0.00034 -0.00026 0.00008 1.94550 A38 1.91441 0.00002 -0.00025 0.00048 0.00023 1.91464 A39 1.91843 -0.00003 -0.00003 -0.00041 -0.00044 1.91800 A40 1.90670 0.00002 -0.00038 0.00046 0.00009 1.90679 A41 1.91307 0.00001 0.00030 -0.00034 -0.00004 1.91304 A42 1.86398 0.00000 -0.00000 0.00008 0.00008 1.86406 A43 2.03043 -0.00071 -0.00173 -0.00146 -0.00320 2.02723 A44 1.97177 -0.00002 0.00117 -0.00259 -0.00143 1.97034 A45 2.28097 0.00073 0.00060 0.00405 0.00464 2.28561 D1 0.41541 0.00010 -0.00304 0.00035 -0.00269 0.41271 D2 -2.77248 -0.00004 -0.00206 -0.00634 -0.00840 -2.78088 D3 2.59661 0.00002 -0.00304 -0.00088 -0.00393 2.59268 D4 -0.59127 -0.00012 -0.00206 -0.00758 -0.00964 -0.60091 D5 -1.69940 0.00006 -0.00324 -0.00083 -0.00407 -1.70347 D6 1.39590 -0.00009 -0.00226 -0.00752 -0.00978 1.38612 D7 -0.92423 -0.00004 0.00208 0.00022 0.00229 -0.92194 D8 1.18975 -0.00002 0.00166 0.00096 0.00261 1.19236 D9 -3.04900 -0.00002 0.00149 0.00110 0.00259 -3.04641 D10 -3.06303 -0.00001 0.00193 0.00102 0.00294 -3.06008 D11 -0.94904 0.00001 0.00151 0.00175 0.00326 -0.94578 D12 1.09539 0.00001 0.00134 0.00190 0.00324 1.09863 D13 1.15236 0.00003 0.00196 0.00156 0.00352 1.15588 D14 -3.01684 0.00005 0.00154 0.00230 0.00384 -3.01301 D15 -0.97241 0.00005 0.00137 0.00244 0.00381 -0.96859 D16 -3.09754 -0.00018 0.00408 -0.00339 0.00069 -3.09685 D17 0.10457 -0.00016 0.00305 -0.00275 0.00031 0.10488 D18 0.08696 -0.00004 0.00320 0.00285 0.00606 0.09302 D19 -2.99411 -0.00002 0.00217 0.00350 0.00567 -2.98844 D20 -3.02649 -0.00025 -0.00084 -0.00414 -0.00500 -3.03149 D21 1.12459 0.00005 -0.00077 0.00297 0.00219 1.12678 D22 -0.73850 -0.00020 0.00667 0.00223 0.00891 -0.72958 D23 0.05506 -0.00027 0.00018 -0.00478 -0.00461 0.05045 D24 -2.07704 0.00003 0.00024 0.00234 0.00258 -2.07446 D25 2.34306 -0.00021 0.00769 0.00159 0.00930 2.35236 D26 3.01777 0.00016 -0.00070 0.00433 0.00363 3.02140 D27 -0.10369 0.00017 -0.00170 0.00464 0.00294 -0.10075 D28 -0.06058 0.00016 -0.00176 0.00491 0.00315 -0.05743 D29 3.10115 0.00017 -0.00276 0.00521 0.00245 3.10360 D30 0.00428 0.00024 0.00027 0.00140 0.00169 0.00597 D31 -3.08884 0.00019 0.00164 -0.00405 -0.00240 -3.09124 D32 2.20287 -0.00026 -0.00152 -0.00504 -0.00657 2.19631 D33 -0.89025 -0.00031 -0.00015 -0.01050 -0.01065 -0.90090 D34 -2.25526 -0.00013 -0.00517 -0.00829 -0.01348 -2.26875 D35 0.93480 -0.00018 -0.00380 -0.01375 -0.01757 0.91723 D36 0.14955 -0.00003 -0.00734 0.00601 -0.00133 0.14821 D37 -2.99554 -0.00003 -0.00399 0.00624 0.00224 -2.99331 D38 -2.10191 -0.00015 -0.00721 0.00856 0.00133 -2.10058 D39 1.03618 -0.00015 -0.00387 0.00878 0.00490 1.04109 D40 2.15131 0.00022 -0.01080 0.01099 0.00022 2.15152 D41 -0.99378 0.00022 -0.00746 0.01122 0.00379 -0.98999 D42 -0.05373 -0.00011 0.00090 0.00154 0.00244 -0.05129 D43 3.14156 -0.00018 0.00084 -0.00573 -0.00489 3.13667 D44 3.03734 -0.00005 -0.00046 0.00732 0.00685 3.04419 D45 -0.05055 -0.00012 -0.00052 0.00005 -0.00048 -0.05103 D46 0.04942 -0.00000 -0.00268 -0.00148 -0.00417 0.04526 D47 -3.07559 -0.00021 0.00104 -0.00976 -0.00872 -3.08431 D48 3.13782 0.00007 -0.00266 0.00572 0.00306 3.14088 D49 0.01281 -0.00014 0.00106 -0.00256 -0.00150 0.01132 D50 0.00895 -0.00001 0.00308 -0.00174 0.00134 0.01029 D51 3.13036 -0.00001 0.00408 -0.00204 0.00203 3.13239 D52 3.13402 0.00020 -0.00063 0.00651 0.00588 3.13989 D53 -0.02776 0.00019 0.00037 0.00621 0.00658 -0.02119 D54 -0.41414 -0.00008 0.00046 -0.00380 -0.00334 -0.41748 D55 -2.55892 0.00001 0.00122 -0.00307 -0.00185 -2.56077 D56 1.71224 -0.00008 0.00146 -0.00390 -0.00244 1.70980 D57 2.74831 -0.00008 -0.00057 -0.00348 -0.00406 2.74426 D58 0.60353 0.00002 0.00018 -0.00275 -0.00257 0.60096 D59 -1.40849 -0.00007 0.00042 -0.00358 -0.00316 -1.41165 D60 0.91922 0.00003 -0.00055 0.00135 0.00080 0.92003 D61 -1.19925 -0.00000 -0.00020 0.00060 0.00040 -1.19885 D62 3.04709 -0.00002 -0.00016 0.00044 0.00028 3.04737 D63 3.04803 0.00005 -0.00143 0.00152 0.00009 3.04812 D64 0.92956 0.00002 -0.00109 0.00077 -0.00032 0.92925 D65 -1.10728 0.00001 -0.00105 0.00061 -0.00044 -1.10772 D66 -1.19019 0.00000 -0.00154 0.00100 -0.00054 -1.19073 D67 2.97452 -0.00003 -0.00119 0.00025 -0.00094 2.97358 D68 0.93768 -0.00004 -0.00115 0.00009 -0.00106 0.93662 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.020763 0.001800 NO RMS Displacement 0.003848 0.001200 NO Predicted change in Energy=-3.817149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036773 0.083486 -0.070787 2 6 0 -0.133910 0.088625 1.437032 3 6 0 1.154690 -0.038585 2.212822 4 6 0 1.043350 -0.090997 3.679403 5 6 0 2.284142 -0.071753 4.457194 6 6 0 3.502045 0.000310 3.823681 7 6 0 3.547218 -0.007417 2.416628 8 6 0 2.385477 -0.033069 1.589447 9 6 0 2.495560 -0.028359 0.081037 10 6 0 1.235778 -0.609587 -0.579858 11 1 0 1.180488 -1.684969 -0.369811 12 1 0 1.308534 -0.502961 -1.665402 13 1 0 3.386460 -0.592682 -0.217778 14 1 0 2.662155 1.005432 -0.257119 15 1 0 4.521174 -0.004584 1.930400 16 1 0 4.424488 0.019490 4.394575 17 1 0 2.207334 -0.158605 5.537733 18 7 0 0.226935 -1.463105 4.206913 19 8 0 -0.016922 -2.289793 3.368530 20 8 0 -0.014451 -1.440087 5.386703 21 1 0 0.299995 0.640451 4.025748 22 8 0 -1.165313 0.239096 2.067283 23 1 0 -0.948328 -0.372022 -0.468986 24 1 0 -0.054230 1.137295 -0.390601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510954 0.000000 3 C 2.578634 1.509477 0.000000 4 C 3.906538 2.538983 1.471735 0.000000 5 C 5.090516 3.872218 2.512761 1.464546 0.000000 6 C 5.262797 4.350179 2.847184 2.464616 1.374707 7 C 4.363541 3.810451 2.401396 2.805520 2.400710 8 C 2.938921 2.526926 1.379661 2.484468 2.869798 9 C 2.539345 2.960832 2.518441 3.880861 4.381476 10 C 1.535868 2.536019 2.851610 4.295028 5.173028 11 H 2.167619 2.852711 3.062881 4.353813 5.207734 12 H 2.167156 3.472134 3.908955 5.367213 6.214815 13 H 3.492468 3.949124 3.345988 4.574918 4.831339 14 H 2.858132 3.395389 3.076204 4.395327 4.850564 15 H 4.978693 4.682084 3.378481 3.893808 3.375427 16 H 6.312400 5.434228 3.931285 3.457712 2.143205 17 H 6.045669 4.728455 3.489627 2.193813 1.086741 18 N 4.556337 3.195359 2.620380 1.681512 2.496118 19 O 4.178725 3.066144 2.788597 2.460797 3.376357 20 O 5.666213 4.236878 3.661232 2.419475 2.831935 21 H 4.147917 2.682207 2.116198 1.098885 2.151795 22 O 2.422635 1.218051 2.341090 2.754285 4.207973 23 H 1.094067 2.123294 3.424319 4.610303 5.899684 24 H 1.101408 2.108626 3.101934 4.390708 5.516421 6 7 8 9 10 6 C 0.000000 7 C 1.407799 0.000000 8 C 2.497927 1.426369 0.000000 9 C 3.875722 2.561525 1.512429 0.000000 10 C 4.989899 3.832009 2.521917 1.536769 0.000000 11 H 5.080863 4.022416 2.831866 2.162646 1.097097 12 H 5.932521 4.681905 3.460440 2.164330 1.093192 13 H 4.086366 2.703419 2.140372 1.096108 2.181013 14 H 4.285862 2.993013 2.136549 1.100376 2.178761 15 H 2.150153 1.088584 2.162929 2.742959 4.178666 16 H 1.084983 2.163932 3.468295 4.725427 5.942103 17 H 2.153951 3.399918 3.954296 5.465855 6.210654 18 N 3.607603 4.043320 3.681772 4.922197 4.965827 19 O 4.223134 4.338024 3.745592 4.715322 4.470136 20 O 4.108957 4.853801 4.707283 6.036823 6.152451 21 H 3.271657 3.681503 3.276954 4.563832 4.863115 22 O 4.992613 4.731888 3.593120 4.173571 3.673262 23 H 6.194469 5.354404 3.932721 3.504425 2.199784 24 H 5.630275 4.707583 3.352986 2.842996 2.179802 11 12 13 14 15 11 H 0.000000 12 H 1.758435 0.000000 13 H 2.466276 2.534056 0.000000 14 H 3.073483 2.467954 1.755031 0.000000 15 H 4.390313 4.847600 2.499622 3.043243 0.000000 16 H 6.010665 6.834138 4.767186 5.071110 2.466188 17 H 6.187348 7.267157 5.891067 5.928082 4.288406 18 N 4.680267 6.047795 5.506190 5.652572 5.074474 19 O 3.971750 5.503642 5.227312 5.584021 5.280598 20 O 5.884327 7.236068 6.610182 6.708019 5.880357 21 H 5.050127 5.891835 5.390213 4.904688 4.756565 22 O 3.891559 4.539108 5.160619 4.543085 5.693351 23 H 2.503103 2.557730 4.347664 3.870123 5.983938 24 H 3.080606 2.484488 3.855001 2.722858 5.255974 16 17 18 19 20 16 H 0.000000 17 H 2.500860 0.000000 18 N 4.455644 2.719335 0.000000 19 O 5.109959 3.767588 1.202400 0.000000 20 O 4.776910 2.569307 1.204450 2.189756 0.000000 21 H 4.187251 2.561744 2.112607 3.019719 2.505936 22 O 6.058910 4.855608 3.068202 3.067136 3.893930 23 H 7.257731 6.788551 4.943252 4.389976 6.025113 24 H 6.648783 6.476046 5.289450 5.086982 6.326273 21 22 23 24 21 H 0.000000 22 O 2.478668 0.000000 23 H 4.773473 2.617863 0.000000 24 H 4.458303 2.842967 1.756016 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423164 -1.357577 -0.267084 2 6 0 0.944260 -1.276260 -0.565764 3 6 0 0.265061 0.052091 -0.336213 4 6 0 -1.186281 0.104735 -0.574622 5 6 0 -1.841878 1.411978 -0.495855 6 6 0 -1.110828 2.541810 -0.215027 7 6 0 0.264993 2.420949 0.057754 8 6 0 0.973889 1.184156 0.009410 9 6 0 2.456391 1.117140 0.301197 10 6 0 2.883492 -0.292585 0.739285 11 1 0 2.458047 -0.508809 1.727144 12 1 0 3.970598 -0.329225 0.848490 13 1 0 2.706560 1.855702 1.071518 14 1 0 3.007523 1.420092 -0.601743 15 1 0 0.818701 3.317340 0.331443 16 1 0 -1.590074 3.513646 -0.159829 17 1 0 -2.920453 1.447504 -0.623994 18 7 0 -2.042539 -0.870373 0.494710 19 8 0 -1.409630 -1.349826 1.397659 20 8 0 -3.209207 -0.965182 0.210813 21 1 0 -1.437418 -0.455011 -1.486303 22 8 0 0.276094 -2.185474 -1.024602 23 1 0 2.647074 -2.374382 0.069004 24 1 0 2.945589 -1.229009 -1.228147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0135648 0.6778256 0.4685065 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.3085209840 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000130 0.000020 0.000140 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098158463 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0093 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 0.000170868 0.000092161 0.000083301 2 6 -0.000279141 0.000086544 0.000109127 3 6 -0.000434835 -0.000171777 0.000193310 4 6 -0.000005431 0.001157184 -0.000894973 5 6 -0.000084530 -0.000132013 0.000279869 6 6 -0.000049808 -0.000009061 0.000137030 7 6 -0.000369552 -0.000408091 -0.000157218 8 6 0.000402670 0.000015460 0.000048936 9 6 0.000182018 -0.000061140 0.000074201 10 6 -0.000089542 0.000005923 0.000065283 11 1 -0.000004347 -0.000007385 -0.000025476 12 1 0.000029313 -0.000008109 -0.000051222 13 1 -0.000000906 0.000055814 -0.000057703 14 1 -0.000082363 0.000029218 0.000023989 15 1 0.000026395 0.000167173 0.000005213 16 1 0.000060086 -0.000049311 -0.000066419 17 1 0.000025272 0.000037091 -0.000004489 18 7 -0.000765525 -0.000913415 0.000789619 19 8 0.000299844 0.000181710 -0.000214358 20 8 0.000380058 0.000256157 -0.000468833 21 1 0.000366544 0.000014553 0.000328759 22 8 0.000285618 -0.000294162 -0.000177224 23 1 -0.000037603 -0.000026197 -0.000001269 24 1 -0.000025103 -0.000018327 -0.000019456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157184 RMS 0.000297158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566137 RMS 0.000130286 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -4.83D-05 DEPred=-3.82D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 2.2498D+00 1.5257D-01 Trust test= 1.27D+00 RLast= 5.09D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00270 0.00517 0.00672 0.00718 0.01183 Eigenvalues --- 0.01427 0.01582 0.01777 0.01921 0.02113 Eigenvalues --- 0.02223 0.02922 0.02929 0.03391 0.03489 Eigenvalues --- 0.04419 0.05034 0.05248 0.05592 0.05999 Eigenvalues --- 0.07408 0.07481 0.08057 0.08166 0.09262 Eigenvalues --- 0.09310 0.09672 0.10632 0.12247 0.15968 Eigenvalues --- 0.16010 0.16080 0.18003 0.19184 0.20330 Eigenvalues --- 0.21035 0.21792 0.22374 0.24135 0.25215 Eigenvalues --- 0.25358 0.25810 0.28480 0.28853 0.29124 Eigenvalues --- 0.29765 0.30346 0.30883 0.31889 0.31907 Eigenvalues --- 0.31963 0.31989 0.32007 0.32159 0.33307 Eigenvalues --- 0.33378 0.34662 0.34865 0.40896 0.48290 Eigenvalues --- 0.50929 0.53647 0.56931 0.71789 0.90136 Eigenvalues --- 1.02714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-4.03145108D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50690 -0.17306 -0.25183 -0.20563 0.12362 Iteration 1 RMS(Cart)= 0.00493212 RMS(Int)= 0.00001973 Iteration 2 RMS(Cart)= 0.00002078 RMS(Int)= 0.00001449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 -0.00004 0.00004 -0.00001 0.00003 2.85532 R2 2.90237 -0.00002 -0.00054 0.00028 -0.00026 2.90211 R3 2.06749 0.00004 0.00060 -0.00026 0.00034 2.06783 R4 2.08136 -0.00001 0.00036 -0.00031 0.00005 2.08141 R5 2.85250 -0.00006 -0.00185 0.00054 -0.00130 2.85120 R6 2.30178 -0.00037 0.00026 -0.00030 -0.00004 2.30174 R7 2.78118 -0.00017 -0.00255 0.00030 -0.00223 2.77894 R8 2.60718 0.00021 -0.00011 0.00056 0.00047 2.60766 R9 2.76759 0.00005 -0.00219 0.00042 -0.00177 2.76582 R10 3.17760 0.00046 0.01851 -0.00125 0.01726 3.19485 R11 2.07659 -0.00013 0.00028 -0.00067 -0.00039 2.07620 R12 2.59782 -0.00009 0.00118 -0.00057 0.00060 2.59842 R13 2.05364 -0.00001 0.00043 -0.00029 0.00013 2.05377 R14 2.66035 0.00003 -0.00073 0.00023 -0.00052 2.65984 R15 2.05032 0.00002 0.00022 -0.00011 0.00012 2.05044 R16 2.69545 -0.00028 -0.00019 -0.00038 -0.00057 2.69488 R17 2.05713 0.00002 0.00014 -0.00007 0.00007 2.05720 R18 2.85808 -0.00005 0.00018 -0.00038 -0.00020 2.85788 R19 2.90407 0.00001 -0.00008 0.00002 -0.00007 2.90400 R20 2.07134 -0.00001 0.00050 -0.00035 0.00014 2.07149 R21 2.07941 0.00001 0.00030 -0.00020 0.00010 2.07951 R22 2.07321 0.00000 0.00046 -0.00029 0.00017 2.07338 R23 2.06583 0.00005 0.00054 -0.00022 0.00032 2.06615 R24 2.27221 -0.00004 -0.00292 0.00108 -0.00184 2.27036 R25 2.27608 -0.00053 -0.00252 0.00022 -0.00230 2.27378 A1 1.96662 0.00006 -0.00001 0.00075 0.00074 1.96736 A2 1.88710 -0.00002 0.00015 -0.00042 -0.00027 1.88684 A3 1.86032 -0.00002 0.00036 -0.00031 0.00004 1.86036 A4 1.96256 -0.00004 -0.00091 0.00006 -0.00085 1.96171 A5 1.92692 0.00002 0.00078 -0.00005 0.00073 1.92765 A6 1.85403 0.00000 -0.00032 -0.00010 -0.00042 1.85361 A7 2.04622 -0.00005 0.00126 -0.00042 0.00085 2.04707 A8 2.17877 0.00004 -0.00168 0.00074 -0.00096 2.17782 A9 2.05708 0.00001 0.00024 0.00012 0.00035 2.05742 A10 2.03819 0.00021 0.00078 0.00044 0.00119 2.03938 A11 2.12822 0.00001 -0.00018 0.00007 -0.00011 2.12812 A12 2.11517 -0.00022 -0.00046 -0.00051 -0.00096 2.11421 A13 2.05404 0.00024 0.00213 0.00014 0.00226 2.05630 A14 1.95887 -0.00014 -0.00589 0.00110 -0.00479 1.95408 A15 1.91936 0.00017 0.00287 0.00301 0.00586 1.92522 A16 1.82912 -0.00025 0.00098 -0.00422 -0.00325 1.82588 A17 1.97902 -0.00025 0.00224 -0.00139 0.00085 1.97987 A18 1.68689 0.00019 -0.00408 0.00122 -0.00289 1.68400 A19 2.10195 -0.00013 -0.00146 0.00022 -0.00124 2.10071 A20 2.05683 0.00009 0.00359 -0.00116 0.00245 2.05927 A21 2.12352 0.00004 -0.00205 0.00086 -0.00117 2.12235 A22 2.08143 -0.00006 0.00054 -0.00029 0.00020 2.08164 A23 2.10791 0.00012 -0.00084 0.00093 0.00009 2.10800 A24 2.09291 -0.00006 0.00061 -0.00072 -0.00011 2.09280 A25 2.15745 0.00015 -0.00018 0.00037 0.00017 2.15762 A26 2.06590 -0.00009 -0.00005 -0.00014 -0.00019 2.06571 A27 2.05978 -0.00005 0.00023 -0.00020 0.00003 2.05981 A28 2.05402 0.00003 -0.00006 0.00014 0.00009 2.05411 A29 2.11248 0.00002 -0.00020 0.00015 -0.00004 2.11243 A30 2.11653 -0.00004 0.00031 -0.00030 -0.00000 2.11652 A31 1.94773 -0.00005 0.00018 -0.00053 -0.00034 1.94738 A32 1.90651 0.00008 -0.00021 0.00092 0.00071 1.90722 A33 1.89699 -0.00002 0.00091 -0.00085 0.00005 1.89704 A34 1.93299 -0.00002 -0.00124 0.00089 -0.00035 1.93264 A35 1.92546 0.00001 0.00049 -0.00058 -0.00009 1.92537 A36 1.85132 0.00000 -0.00011 0.00017 0.00006 1.85138 A37 1.94550 0.00005 0.00041 0.00001 0.00041 1.94592 A38 1.91464 -0.00002 -0.00002 0.00007 0.00005 1.91469 A39 1.91800 0.00000 -0.00046 0.00040 -0.00006 1.91793 A40 1.90679 -0.00002 -0.00022 0.00005 -0.00017 1.90662 A41 1.91304 -0.00002 0.00030 -0.00033 -0.00003 1.91301 A42 1.86406 -0.00000 -0.00001 -0.00022 -0.00023 1.86383 A43 2.02723 -0.00031 -0.00370 0.00067 -0.00303 2.02420 A44 1.97034 -0.00026 0.00177 -0.00280 -0.00104 1.96930 A45 2.28561 0.00057 0.00194 0.00213 0.00407 2.28968 D1 0.41271 0.00002 -0.00163 -0.00190 -0.00353 0.40919 D2 -2.78088 0.00008 -0.00585 0.00830 0.00246 -2.77842 D3 2.59268 -0.00001 -0.00269 -0.00162 -0.00431 2.58837 D4 -0.60091 0.00005 -0.00691 0.00858 0.00167 -0.59923 D5 -1.70347 -0.00003 -0.00282 -0.00208 -0.00490 -1.70837 D6 1.38612 0.00003 -0.00704 0.00812 0.00108 1.38720 D7 -0.92194 0.00000 0.00254 0.00096 0.00350 -0.91844 D8 1.19236 0.00000 0.00251 0.00109 0.00359 1.19596 D9 -3.04641 -0.00001 0.00221 0.00110 0.00330 -3.04311 D10 -3.06008 0.00002 0.00304 0.00091 0.00394 -3.05614 D11 -0.94578 0.00002 0.00301 0.00103 0.00404 -0.94174 D12 1.09863 0.00001 0.00271 0.00104 0.00375 1.10238 D13 1.15588 0.00003 0.00351 0.00103 0.00454 1.16042 D14 -3.01301 0.00003 0.00348 0.00115 0.00463 -3.00837 D15 -0.96859 0.00002 0.00318 0.00116 0.00434 -0.96425 D16 -3.09685 -0.00011 0.00123 0.00020 0.00144 -3.09541 D17 0.10488 -0.00011 -0.00115 0.00030 -0.00085 0.10403 D18 0.09302 -0.00017 0.00520 -0.00929 -0.00408 0.08894 D19 -2.98844 -0.00016 0.00283 -0.00919 -0.00637 -2.99481 D20 -3.03149 -0.00017 -0.00840 0.00066 -0.00776 -3.03925 D21 1.12678 0.00011 -0.00636 0.00545 -0.00093 1.12586 D22 -0.72958 -0.00014 -0.00009 0.00184 0.00180 -0.72779 D23 0.05045 -0.00017 -0.00604 0.00059 -0.00547 0.04499 D24 -2.07446 0.00011 -0.00400 0.00537 0.00137 -2.07309 D25 2.35236 -0.00014 0.00228 0.00176 0.00410 2.35645 D26 3.02140 0.00013 0.00676 0.00183 0.00860 3.03000 D27 -0.10075 0.00013 0.00334 0.00235 0.00569 -0.09505 D28 -0.05743 0.00012 0.00424 0.00190 0.00614 -0.05129 D29 3.10360 0.00012 0.00082 0.00241 0.00323 3.10683 D30 0.00597 0.00011 0.00102 -0.00227 -0.00124 0.00473 D31 -3.09124 0.00012 -0.00191 -0.00011 -0.00202 -3.09325 D32 2.19631 -0.00012 -0.00447 -0.00423 -0.00872 2.18759 D33 -0.90090 -0.00011 -0.00740 -0.00206 -0.00949 -0.91040 D34 -2.26875 -0.00012 -0.00794 -0.00551 -0.01339 -2.28214 D35 0.91723 -0.00012 -0.01087 -0.00334 -0.01417 0.90307 D36 0.14821 0.00002 -0.00348 0.00487 0.00138 0.14959 D37 -2.99331 -0.00016 -0.00000 0.00012 0.00010 -2.99320 D38 -2.10058 -0.00000 -0.00296 0.00707 0.00407 -2.09651 D39 1.04109 -0.00019 0.00051 0.00232 0.00279 1.04388 D40 2.15152 0.00027 -0.00426 0.00922 0.00502 2.15654 D41 -0.98999 0.00008 -0.00078 0.00447 0.00374 -0.98625 D42 -0.05129 -0.00002 0.00543 0.00134 0.00678 -0.04451 D43 3.13667 -0.00001 -0.00137 0.00336 0.00200 3.13868 D44 3.04419 -0.00003 0.00864 -0.00096 0.00768 3.05187 D45 -0.05103 -0.00002 0.00183 0.00106 0.00290 -0.04813 D46 0.04526 -0.00003 -0.00762 0.00135 -0.00628 0.03898 D47 -3.08431 -0.00010 -0.00686 -0.00142 -0.00828 -3.09259 D48 3.14088 -0.00003 -0.00093 -0.00061 -0.00153 3.13935 D49 0.01132 -0.00010 -0.00017 -0.00338 -0.00354 0.00778 D50 0.01029 -0.00001 0.00268 -0.00298 -0.00031 0.00998 D51 3.13239 -0.00001 0.00609 -0.00348 0.00261 3.13500 D52 3.13989 0.00005 0.00191 -0.00022 0.00169 3.14159 D53 -0.02119 0.00006 0.00533 -0.00072 0.00461 -0.01658 D54 -0.41748 -0.00004 -0.00245 -0.00300 -0.00545 -0.42293 D55 -2.56077 -0.00004 -0.00086 -0.00441 -0.00527 -2.56605 D56 1.70980 -0.00007 -0.00111 -0.00464 -0.00575 1.70404 D57 2.74426 -0.00005 -0.00599 -0.00247 -0.00847 2.73579 D58 0.60096 -0.00004 -0.00439 -0.00389 -0.00829 0.59267 D59 -1.41165 -0.00008 -0.00465 -0.00412 -0.00877 -1.42042 D60 0.92003 -0.00004 -0.00029 0.00111 0.00082 0.92085 D61 -1.19885 -0.00004 -0.00037 0.00098 0.00060 -1.19825 D62 3.04737 -0.00002 -0.00040 0.00140 0.00100 3.04837 D63 3.04812 0.00001 -0.00130 0.00254 0.00124 3.04937 D64 0.92925 0.00001 -0.00138 0.00241 0.00102 0.93027 D65 -1.10772 0.00003 -0.00141 0.00283 0.00142 -1.10630 D66 -1.19073 0.00001 -0.00189 0.00294 0.00105 -1.18968 D67 2.97358 0.00001 -0.00197 0.00280 0.00082 2.97441 D68 0.93662 0.00003 -0.00200 0.00322 0.00122 0.93784 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.027420 0.001800 NO RMS Displacement 0.004933 0.001200 NO Predicted change in Energy=-1.928904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037486 0.079952 -0.070413 2 6 0 -0.133431 0.090381 1.437472 3 6 0 1.154628 -0.033019 2.213435 4 6 0 1.044928 -0.082152 3.679068 5 6 0 2.284265 -0.069436 4.457549 6 6 0 3.502755 -0.007534 3.823402 7 6 0 3.547334 -0.011123 2.416587 8 6 0 2.385564 -0.029857 1.589781 9 6 0 2.495382 -0.024311 0.081458 10 6 0 1.237156 -0.609372 -0.578930 11 1 0 1.185182 -1.684919 -0.368425 12 1 0 1.309558 -0.503203 -1.664713 13 1 0 3.387813 -0.585770 -0.218456 14 1 0 2.658353 1.010182 -0.256484 15 1 0 4.521219 -0.008550 1.930133 16 1 0 4.425622 0.004980 4.393914 17 1 0 2.208393 -0.151941 5.538564 18 7 0 0.224497 -1.463382 4.205730 19 8 0 -0.014454 -2.286583 3.363909 20 8 0 -0.017790 -1.441648 5.384117 21 1 0 0.300719 0.645757 4.030344 22 8 0 -1.165885 0.236511 2.066979 23 1 0 -0.947310 -0.381765 -0.465903 24 1 0 -0.061118 1.132413 -0.394335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510970 0.000000 3 C 2.578733 1.508789 0.000000 4 C 3.905958 2.538317 1.470553 0.000000 5 C 5.090706 3.871907 2.512659 1.463609 0.000000 6 C 5.263340 4.350184 2.847163 2.463191 1.375024 7 C 4.363989 3.810119 2.401415 2.803737 2.400889 8 C 2.939298 2.526458 1.379912 2.482974 2.869830 9 C 2.539558 2.960167 2.518536 3.879428 4.381413 10 C 1.535731 2.536541 2.852420 4.294818 5.172436 11 H 2.167602 2.855117 3.065243 4.355541 5.206515 12 H 2.167116 3.472479 3.909618 5.366871 6.214523 13 H 3.492532 3.949486 3.347648 4.575307 4.832126 14 H 2.857884 3.392578 3.074079 4.391458 4.850529 15 H 4.979138 4.681696 3.378579 3.892145 3.375722 16 H 6.313095 5.434409 3.931326 3.456542 2.143594 17 H 6.046352 4.728828 3.490135 2.194595 1.086810 18 N 4.553670 3.194611 2.623036 1.690644 2.499829 19 O 4.170802 3.061906 2.787274 2.465995 3.375782 20 O 5.662822 4.235149 3.662242 2.425858 2.835657 21 H 4.153399 2.686989 2.119211 1.098678 2.151386 22 O 2.422032 1.218029 2.340700 2.754646 4.208559 23 H 1.094246 2.123242 3.423248 4.608641 5.897543 24 H 1.101434 2.108691 3.104309 4.392165 5.521417 6 7 8 9 10 6 C 0.000000 7 C 1.407525 0.000000 8 C 2.497534 1.426068 0.000000 9 C 3.875206 2.561173 1.512326 0.000000 10 C 4.987552 3.829876 2.521505 1.536731 0.000000 11 H 5.075055 4.017170 2.831028 2.162554 1.097184 12 H 5.930868 4.680469 3.460285 2.164400 1.093361 13 H 4.084627 2.701688 2.140856 1.096184 2.180786 14 H 4.288849 2.996441 2.136537 1.100427 2.178699 15 H 2.149822 1.088621 2.162711 2.742602 4.176297 16 H 1.085045 2.163670 3.467883 4.724823 5.939101 17 H 2.153604 3.399902 3.954640 5.466138 6.210981 18 N 3.607305 4.043679 3.683530 4.923156 4.964653 19 O 4.216154 4.331452 3.741715 4.710800 4.463804 20 O 4.109349 4.854147 4.708104 6.036809 6.150244 21 H 3.274546 3.684591 3.280149 4.567191 4.868025 22 O 4.994074 4.732651 3.593252 4.173152 3.673004 23 H 6.192032 5.352378 3.931631 3.504212 2.199197 24 H 5.638259 4.714857 3.357653 2.846063 2.180230 11 12 13 14 15 11 H 0.000000 12 H 1.758488 0.000000 13 H 2.466213 2.533302 0.000000 14 H 3.073489 2.468338 1.755170 0.000000 15 H 4.384374 4.845861 2.496843 3.047849 0.000000 16 H 6.003006 6.831914 4.764450 5.075418 2.465672 17 H 6.187852 7.267633 5.892582 5.927527 4.288415 18 N 4.679198 6.046602 5.509101 5.652745 5.075106 19 O 3.966289 5.497317 5.225086 5.578513 5.274228 20 O 5.882012 7.233846 6.612071 6.707428 5.881018 21 H 5.056035 5.896740 5.394359 4.905929 4.759373 22 O 3.892378 4.538780 5.160962 4.541128 5.694026 23 H 2.501046 2.558387 4.346969 3.870682 5.982064 24 H 3.080794 2.483516 3.857228 2.725704 5.263341 16 17 18 19 20 16 H 0.000000 17 H 2.500190 0.000000 18 N 4.454318 2.726200 0.000000 19 O 5.101612 3.771852 1.201424 0.000000 20 O 4.776729 2.577418 1.203234 2.189787 0.000000 21 H 4.190179 2.559350 2.117791 3.023588 2.508268 22 O 6.060790 4.856804 3.065461 3.061670 3.890725 23 H 7.255052 6.787113 4.936313 4.377901 6.017483 24 H 6.658022 6.480705 5.289643 5.080955 6.325992 21 22 23 24 21 H 0.000000 22 O 2.484594 0.000000 23 H 4.778035 2.616398 0.000000 24 H 4.466043 2.842748 1.755903 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421349 -1.359137 -0.263221 2 6 0 0.943496 -1.275757 -0.566586 3 6 0 0.264997 0.052917 -0.341401 4 6 0 -1.184663 0.107624 -0.582275 5 6 0 -1.842239 1.412489 -0.498168 6 6 0 -1.112420 2.541142 -0.207998 7 6 0 0.263984 2.420466 0.060472 8 6 0 0.973788 1.184801 0.005890 9 6 0 2.456392 1.117702 0.296598 10 6 0 2.882308 -0.290921 0.739227 11 1 0 2.456791 -0.503347 1.727976 12 1 0 3.969542 -0.328051 0.848692 13 1 0 2.708519 1.858495 1.064242 14 1 0 3.007045 1.416758 -0.607994 15 1 0 0.817975 3.316807 0.333902 16 1 0 -1.592507 3.512263 -0.146631 17 1 0 -2.920349 1.449764 -0.630249 18 7 0 -2.042156 -0.872480 0.495862 19 8 0 -1.404691 -1.346532 1.397156 20 8 0 -3.207839 -0.968600 0.213521 21 1 0 -1.441588 -0.453432 -1.491286 22 8 0 0.274950 -2.187010 -1.020742 23 1 0 2.641476 -2.374858 0.079168 24 1 0 2.946871 -1.237844 -1.223570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0132960 0.6783864 0.4687053 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.3365634814 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000202 -0.000169 -0.000099 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098179115 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 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 0.000051562 0.000249003 -0.000004173 2 6 -0.000537280 -0.000327444 -0.000021536 3 6 0.000086179 0.000325409 0.000147282 4 6 -0.000525199 0.000788386 -0.000317312 5 6 0.000328613 -0.000256645 0.000079265 6 6 -0.000053987 0.000111411 0.000305649 7 6 -0.000091608 -0.000179799 -0.000164242 8 6 0.000225597 -0.000197267 -0.000037198 9 6 0.000242002 -0.000084659 0.000009550 10 6 -0.000038429 -0.000032456 -0.000070643 11 1 -0.000011707 0.000051759 -0.000015928 12 1 0.000016797 -0.000019173 0.000046523 13 1 -0.000047333 0.000109241 -0.000007400 14 1 -0.000086032 0.000006900 0.000045755 15 1 -0.000013187 -0.000004404 0.000006486 16 1 0.000019522 -0.000015439 -0.000083839 17 1 -0.000125468 0.000020615 -0.000090371 18 7 0.000056838 -0.000051449 0.000195903 19 8 -0.000026024 -0.000418852 -0.000341338 20 8 0.000062887 0.000204272 0.000236496 21 1 0.000237233 -0.000172796 0.000105042 22 8 0.000155925 -0.000105552 -0.000062012 23 1 0.000018964 0.000046665 0.000087687 24 1 0.000054134 -0.000047728 -0.000049646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788386 RMS 0.000196142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531861 RMS 0.000104892 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.07D-05 DEPred=-1.93D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.2498D+00 1.4022D-01 Trust test= 1.07D+00 RLast= 4.67D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00266 0.00417 0.00664 0.00773 0.01153 Eigenvalues --- 0.01397 0.01611 0.01873 0.01941 0.02042 Eigenvalues --- 0.02184 0.02717 0.02953 0.03374 0.03472 Eigenvalues --- 0.04423 0.05003 0.05063 0.05587 0.06002 Eigenvalues --- 0.07342 0.07475 0.08065 0.08174 0.09230 Eigenvalues --- 0.09324 0.09602 0.10654 0.12263 0.15967 Eigenvalues --- 0.15995 0.16089 0.18975 0.19420 0.20166 Eigenvalues --- 0.21093 0.22064 0.22650 0.24299 0.25151 Eigenvalues --- 0.25379 0.25844 0.28488 0.28856 0.29040 Eigenvalues --- 0.29793 0.30416 0.30858 0.31889 0.31913 Eigenvalues --- 0.31963 0.31997 0.32026 0.32377 0.33311 Eigenvalues --- 0.33394 0.34677 0.35069 0.40420 0.48393 Eigenvalues --- 0.50975 0.53924 0.56851 0.72157 0.95091 Eigenvalues --- 1.02662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-1.90468287D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18367 0.37778 -0.63673 -0.04061 0.05500 RFO-DIIS coefs: 0.06089 Iteration 1 RMS(Cart)= 0.00390160 RMS(Int)= 0.00001796 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 0.00002 -0.00018 0.00016 -0.00001 2.85531 R2 2.90211 0.00006 -0.00054 0.00045 -0.00009 2.90202 R3 2.06783 -0.00007 0.00053 -0.00050 0.00003 2.06786 R4 2.08141 -0.00003 0.00031 -0.00033 -0.00002 2.08139 R5 2.85120 0.00022 -0.00080 0.00049 -0.00031 2.85089 R6 2.30174 -0.00018 -0.00027 0.00014 -0.00013 2.30161 R7 2.77894 -0.00002 -0.00099 -0.00003 -0.00102 2.77792 R8 2.60766 0.00020 0.00014 0.00033 0.00048 2.60813 R9 2.76582 0.00016 -0.00208 0.00185 -0.00023 2.76559 R10 3.19485 0.00020 0.00917 -0.00148 0.00768 3.20254 R11 2.07620 -0.00024 0.00029 -0.00091 -0.00062 2.07559 R12 2.59842 -0.00012 0.00027 -0.00035 -0.00008 2.59833 R13 2.05377 -0.00008 0.00032 -0.00039 -0.00007 2.05370 R14 2.65984 0.00011 -0.00036 0.00025 -0.00011 2.65972 R15 2.05044 -0.00003 0.00021 -0.00020 0.00001 2.05045 R16 2.69488 -0.00008 -0.00072 0.00036 -0.00036 2.69452 R17 2.05720 -0.00001 0.00018 -0.00017 0.00001 2.05720 R18 2.85788 -0.00004 0.00004 -0.00014 -0.00011 2.85778 R19 2.90400 0.00004 -0.00025 0.00030 0.00004 2.90405 R20 2.07149 -0.00009 0.00036 -0.00048 -0.00012 2.07137 R21 2.07951 -0.00002 0.00025 -0.00023 0.00001 2.07952 R22 2.07338 -0.00005 0.00038 -0.00040 -0.00002 2.07336 R23 2.06615 -0.00005 0.00052 -0.00046 0.00006 2.06622 R24 2.27036 0.00053 -0.00213 0.00160 -0.00053 2.26984 R25 2.27378 0.00022 -0.00185 0.00091 -0.00094 2.27284 A1 1.96736 0.00006 0.00006 0.00015 0.00021 1.96757 A2 1.88684 -0.00008 -0.00005 -0.00062 -0.00067 1.88616 A3 1.86036 0.00004 0.00059 0.00009 0.00067 1.86103 A4 1.96171 0.00001 -0.00085 0.00057 -0.00029 1.96142 A5 1.92765 -0.00005 0.00057 -0.00037 0.00020 1.92785 A6 1.85361 0.00001 -0.00027 0.00016 -0.00011 1.85350 A7 2.04707 -0.00012 0.00079 -0.00078 0.00002 2.04709 A8 2.17782 0.00009 -0.00104 0.00084 -0.00020 2.17762 A9 2.05742 0.00002 0.00009 0.00005 0.00014 2.05757 A10 2.03938 0.00007 0.00129 -0.00075 0.00052 2.03990 A11 2.12812 0.00005 -0.00042 0.00068 0.00026 2.12837 A12 2.11421 -0.00011 -0.00081 0.00020 -0.00061 2.11360 A13 2.05630 0.00003 0.00198 -0.00106 0.00092 2.05722 A14 1.95408 0.00027 -0.00382 0.00189 -0.00193 1.95215 A15 1.92522 0.00006 0.00414 -0.00025 0.00396 1.92918 A16 1.82588 -0.00038 -0.00186 -0.00134 -0.00321 1.82266 A17 1.97987 -0.00002 -0.00167 0.00155 -0.00014 1.97973 A18 1.68400 0.00005 0.00012 -0.00065 -0.00054 1.68346 A19 2.10071 0.00007 -0.00129 0.00098 -0.00030 2.10041 A20 2.05927 -0.00017 0.00240 -0.00190 0.00050 2.05977 A21 2.12235 0.00010 -0.00095 0.00081 -0.00014 2.12222 A22 2.08164 -0.00008 0.00042 -0.00057 -0.00017 2.08147 A23 2.10800 0.00012 -0.00017 0.00067 0.00049 2.10849 A24 2.09280 -0.00004 0.00003 -0.00027 -0.00025 2.09255 A25 2.15762 0.00006 0.00024 0.00004 0.00028 2.15790 A26 2.06571 -0.00003 -0.00024 0.00005 -0.00019 2.06552 A27 2.05981 -0.00003 0.00004 -0.00012 -0.00008 2.05974 A28 2.05411 0.00005 -0.00014 0.00027 0.00013 2.05424 A29 2.11243 -0.00000 0.00014 -0.00003 0.00010 2.11254 A30 2.11652 -0.00004 0.00003 -0.00025 -0.00023 2.11630 A31 1.94738 -0.00000 -0.00019 0.00019 -0.00000 1.94738 A32 1.90722 0.00004 0.00058 0.00032 0.00090 1.90812 A33 1.89704 -0.00004 0.00044 -0.00109 -0.00065 1.89640 A34 1.93264 0.00002 -0.00077 0.00111 0.00033 1.93298 A35 1.92537 -0.00002 -0.00006 -0.00060 -0.00065 1.92472 A36 1.85138 0.00001 0.00004 0.00003 0.00007 1.85145 A37 1.94592 0.00006 0.00003 -0.00002 0.00002 1.94594 A38 1.91469 -0.00003 0.00027 -0.00023 0.00005 1.91474 A39 1.91793 -0.00000 -0.00037 0.00040 0.00003 1.91797 A40 1.90662 -0.00001 0.00019 -0.00006 0.00012 1.90674 A41 1.91301 -0.00003 -0.00010 -0.00001 -0.00011 1.91290 A42 1.86383 0.00000 -0.00003 -0.00009 -0.00012 1.86371 A43 2.02420 0.00020 -0.00207 0.00096 -0.00111 2.02309 A44 1.96930 -0.00036 -0.00051 -0.00042 -0.00092 1.96838 A45 2.28968 0.00016 0.00256 -0.00054 0.00203 2.29171 D1 0.40919 0.00009 0.00027 0.00282 0.00309 0.41228 D2 -2.77842 0.00001 -0.00337 0.00558 0.00222 -2.77620 D3 2.58837 0.00009 -0.00082 0.00319 0.00238 2.59075 D4 -0.59923 0.00000 -0.00446 0.00595 0.00150 -0.59774 D5 -1.70837 0.00009 -0.00087 0.00313 0.00226 -1.70611 D6 1.38720 0.00000 -0.00450 0.00589 0.00138 1.38859 D7 -0.91844 -0.00004 0.00096 -0.00097 -0.00001 -0.91846 D8 1.19596 -0.00003 0.00140 -0.00122 0.00018 1.19614 D9 -3.04311 -0.00004 0.00132 -0.00123 0.00009 -3.04302 D10 -3.05614 0.00002 0.00162 -0.00069 0.00093 -3.05521 D11 -0.94174 0.00002 0.00207 -0.00094 0.00113 -0.94061 D12 1.10238 0.00001 0.00198 -0.00095 0.00103 1.10341 D13 1.16042 0.00003 0.00214 -0.00102 0.00112 1.16153 D14 -3.00837 0.00003 0.00258 -0.00126 0.00132 -3.00706 D15 -0.96425 0.00002 0.00249 -0.00127 0.00122 -0.96303 D16 -3.09541 -0.00014 -0.00234 -0.00077 -0.00312 -3.09853 D17 0.10403 -0.00017 -0.00334 -0.00334 -0.00668 0.09734 D18 0.08894 -0.00006 0.00106 -0.00336 -0.00229 0.08665 D19 -2.99481 -0.00009 0.00007 -0.00593 -0.00586 -3.00067 D20 -3.03925 -0.00010 -0.00713 0.00106 -0.00609 -3.04535 D21 1.12586 0.00018 -0.00283 0.00211 -0.00072 1.12514 D22 -0.72779 -0.00005 -0.00331 0.00208 -0.00119 -0.72898 D23 0.04499 -0.00006 -0.00613 0.00362 -0.00252 0.04246 D24 -2.07309 0.00021 -0.00183 0.00467 0.00285 -2.07024 D25 2.35645 -0.00001 -0.00231 0.00464 0.00238 2.35883 D26 3.03000 0.00011 0.00706 0.00058 0.00764 3.03764 D27 -0.09505 0.00013 0.00525 0.00169 0.00694 -0.08812 D28 -0.05129 0.00007 0.00594 -0.00207 0.00388 -0.04741 D29 3.10683 0.00009 0.00414 -0.00095 0.00318 3.11002 D30 0.00473 0.00003 0.00100 -0.00261 -0.00161 0.00312 D31 -3.09325 0.00001 -0.00322 0.00011 -0.00313 -3.09639 D32 2.18759 0.00009 -0.00424 -0.00195 -0.00619 2.18139 D33 -0.91040 0.00006 -0.00846 0.00077 -0.00771 -0.91811 D34 -2.28214 -0.00006 -0.00577 -0.00280 -0.00851 -2.29064 D35 0.90307 -0.00008 -0.01000 -0.00008 -0.01003 0.89304 D36 0.14959 -0.00001 0.00451 0.00406 0.00859 0.15818 D37 -2.99320 -0.00009 0.00440 0.00253 0.00695 -2.98625 D38 -2.09651 0.00006 0.00593 0.00512 0.01102 -2.08550 D39 1.04388 -0.00002 0.00581 0.00359 0.00937 1.05325 D40 2.15654 0.00016 0.00811 0.00404 0.01216 2.16870 D41 -0.98625 0.00009 0.00800 0.00252 0.01052 -0.97573 D42 -0.04451 -0.00001 0.00392 0.00015 0.00409 -0.04041 D43 3.13868 0.00000 -0.00271 0.00466 0.00195 3.14063 D44 3.05187 0.00001 0.00841 -0.00274 0.00568 3.05755 D45 -0.04813 0.00002 0.00178 0.00177 0.00354 -0.04459 D46 0.03898 0.00001 -0.00427 0.00155 -0.00274 0.03624 D47 -3.09259 -0.00002 -0.00860 0.00419 -0.00442 -3.09702 D48 3.13935 0.00001 0.00229 -0.00290 -0.00060 3.13875 D49 0.00778 -0.00002 -0.00203 -0.00026 -0.00228 0.00549 D50 0.00998 -0.00004 -0.00072 -0.00059 -0.00132 0.00866 D51 3.13500 -0.00006 0.00109 -0.00170 -0.00062 3.13438 D52 3.14159 -0.00001 0.00358 -0.00322 0.00036 -3.14124 D53 -0.01658 -0.00003 0.00540 -0.00434 0.00106 -0.01552 D54 -0.42293 -0.00001 -0.00375 0.00028 -0.00347 -0.42640 D55 -2.56605 -0.00005 -0.00305 -0.00148 -0.00452 -2.57057 D56 1.70404 -0.00006 -0.00365 -0.00109 -0.00473 1.69931 D57 2.73579 0.00001 -0.00562 0.00143 -0.00420 2.73159 D58 0.59267 -0.00003 -0.00492 -0.00033 -0.00525 0.58743 D59 -1.42042 -0.00004 -0.00552 0.00006 -0.00546 -1.42588 D60 0.92085 -0.00004 0.00069 -0.00078 -0.00009 0.92076 D61 -1.19825 -0.00004 0.00020 -0.00044 -0.00025 -1.19849 D62 3.04837 -0.00003 0.00018 -0.00029 -0.00011 3.04826 D63 3.04937 0.00001 0.00075 0.00054 0.00129 3.05066 D64 0.93027 0.00002 0.00026 0.00088 0.00114 0.93141 D65 -1.10630 0.00003 0.00024 0.00103 0.00127 -1.10503 D66 -1.18968 0.00002 0.00030 0.00088 0.00118 -1.18851 D67 2.97441 0.00002 -0.00019 0.00122 0.00102 2.97543 D68 0.93784 0.00004 -0.00021 0.00137 0.00116 0.93899 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.021458 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-8.396233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037742 0.079190 -0.070579 2 6 0 -0.134231 0.088215 1.437274 3 6 0 1.153914 -0.030314 2.213533 4 6 0 1.044987 -0.076840 3.678767 5 6 0 2.284025 -0.067324 4.457546 6 6 0 3.502738 -0.012548 3.823269 7 6 0 3.546839 -0.015340 2.416499 8 6 0 2.385123 -0.029431 1.589852 9 6 0 2.495212 -0.022441 0.081610 10 6 0 1.237694 -0.608235 -0.579532 11 1 0 1.186819 -1.684064 -0.370266 12 1 0 1.310240 -0.500879 -1.665223 13 1 0 3.388611 -0.581588 -0.219514 14 1 0 2.655855 1.012920 -0.254811 15 1 0 4.520661 -0.014243 1.929904 16 1 0 4.425981 -0.004225 4.393256 17 1 0 2.207926 -0.144938 5.538869 18 7 0 0.225031 -1.462885 4.206588 19 8 0 -0.003099 -2.289909 3.365911 20 8 0 -0.024065 -1.436947 5.382961 21 1 0 0.300890 0.649245 4.033024 22 8 0 -1.167438 0.230500 2.066292 23 1 0 -0.946859 -0.383945 -0.466083 24 1 0 -0.063219 1.131638 -0.394361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510965 0.000000 3 C 2.578606 1.508624 0.000000 4 C 3.905669 2.538127 1.470014 0.000000 5 C 5.090775 3.872234 2.512790 1.463490 0.000000 6 C 5.263599 4.350939 2.847549 2.462835 1.374980 7 C 4.363911 3.810496 2.401564 2.802921 2.400682 8 C 2.939236 2.526711 1.380164 2.482293 2.869726 9 C 2.539556 2.960412 2.518777 3.878872 4.381258 10 C 1.535684 2.536677 2.853459 4.295652 5.172963 11 H 2.167585 2.855407 3.067897 4.358664 5.208212 12 H 2.167124 3.472610 3.910322 5.367345 6.214863 13 H 3.492664 3.950190 3.349252 4.576455 4.833163 14 H 2.856792 3.391580 3.071952 4.388110 4.848865 15 H 4.978926 4.682008 3.378711 3.891369 3.375549 16 H 6.313288 5.435247 3.931703 3.456426 2.143849 17 H 6.046418 4.728968 3.490263 2.194776 1.086773 18 N 4.554251 3.194382 2.624376 1.694710 2.500005 19 O 4.174123 3.064688 2.787907 2.468610 3.370829 20 O 5.660385 4.231631 3.662175 2.428382 2.838933 21 H 4.156825 2.691097 2.121320 1.098352 2.150933 22 O 2.421844 1.217959 2.340594 2.754879 4.209441 23 H 1.094262 2.122750 3.423251 4.608855 5.897540 24 H 1.101422 2.109186 3.103653 4.390776 5.521600 6 7 8 9 10 6 C 0.000000 7 C 1.407464 0.000000 8 C 2.497499 1.425878 0.000000 9 C 3.874947 2.560795 1.512270 0.000000 10 C 4.986976 3.828822 2.521475 1.536755 0.000000 11 H 5.073774 4.015021 2.831220 2.162655 1.097173 12 H 5.930350 4.679591 3.460223 2.164367 1.093395 13 H 4.084229 2.700784 2.141418 1.096122 2.181001 14 H 4.289467 2.997843 2.136018 1.100435 2.178249 15 H 2.149651 1.088625 2.162496 2.742025 4.174682 16 H 1.085049 2.163466 3.467681 4.724245 5.937897 17 H 2.153451 3.399806 3.954678 5.466188 6.212152 18 N 3.604688 4.041561 3.683489 4.923823 4.966171 19 O 4.205525 4.321702 3.737346 4.708461 4.464764 20 O 4.110948 4.855123 4.708818 6.037541 6.150620 21 H 3.276248 3.686599 3.282334 4.569451 4.871810 22 O 4.995657 4.733655 3.593779 4.173481 3.672672 23 H 6.191558 5.351492 3.931240 3.504070 2.198965 24 H 5.640356 4.716886 3.358506 2.846755 2.180326 11 12 13 14 15 11 H 0.000000 12 H 1.758428 0.000000 13 H 2.466995 2.533024 0.000000 14 H 3.073291 2.468102 1.755173 0.000000 15 H 4.381049 4.844435 2.494678 3.050499 0.000000 16 H 6.000431 6.830788 4.763101 5.076658 2.465191 17 H 6.191078 7.268526 5.894375 5.925201 4.288409 18 N 4.682045 6.048247 5.511379 5.651778 5.072897 19 O 3.967616 5.498890 5.222770 5.575692 5.263570 20 O 5.884465 7.234189 6.615567 6.705840 5.882365 21 H 5.061439 5.900135 5.397504 4.905471 4.761281 22 O 3.891644 4.538503 5.161587 4.540625 5.694995 23 H 2.500414 2.558536 4.346971 3.869808 5.980903 24 H 3.080804 2.483262 3.857570 2.725240 5.265663 16 17 18 19 20 16 H 0.000000 17 H 2.500399 0.000000 18 N 4.450900 2.728338 0.000000 19 O 5.088864 3.769785 1.201145 0.000000 20 O 4.778610 2.583675 1.202737 2.190085 0.000000 21 H 4.192035 2.556380 2.120606 3.029204 2.506017 22 O 6.062688 4.857245 3.063885 3.065479 3.884324 23 H 7.254293 6.787433 4.936729 4.382644 6.014290 24 H 6.660659 6.480044 5.289931 5.084314 6.322706 21 22 23 24 21 H 0.000000 22 O 2.489853 0.000000 23 H 4.781874 2.615171 0.000000 24 H 4.468447 2.843618 1.755835 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421343 -1.359762 -0.262446 2 6 0 0.943099 -1.277448 -0.564162 3 6 0 0.265314 0.052332 -0.344529 4 6 0 -1.183449 0.107958 -0.587290 5 6 0 -1.842002 1.412054 -0.501014 6 6 0 -1.113419 2.539934 -0.205005 7 6 0 0.263151 2.419191 0.062264 8 6 0 0.973763 1.184382 0.003921 9 6 0 2.456691 1.118085 0.292866 10 6 0 2.883443 -0.289700 0.737431 11 1 0 2.459483 -0.500494 1.727184 12 1 0 3.970871 -0.326349 0.845454 13 1 0 2.710752 1.860686 1.058033 14 1 0 3.005553 1.414511 -0.613688 15 1 0 0.817030 3.315431 0.336266 16 1 0 -1.593819 3.510669 -0.140031 17 1 0 -2.919494 1.449844 -0.637607 18 7 0 -2.042628 -0.871573 0.496393 19 8 0 -1.405876 -1.334846 1.403408 20 8 0 -3.206136 -0.974125 0.209497 21 1 0 -1.443901 -0.453668 -1.494549 22 8 0 0.274092 -2.190533 -1.013752 23 1 0 2.641401 -2.374763 0.082164 24 1 0 2.946275 -1.240982 -1.223419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0136216 0.6783419 0.4688053 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.3224278311 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000667 -0.000024 -0.000014 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098189412 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 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 -0.000067779 0.000104803 -0.000039418 2 6 -0.000419400 0.000052529 -0.000090640 3 6 0.000340787 0.000272456 0.000098185 4 6 -0.000495876 0.000593442 0.000015356 5 6 0.000309850 -0.000190410 0.000000274 6 6 0.000020984 0.000076957 0.000241883 7 6 0.000070192 0.000006729 -0.000116253 8 6 0.000017384 -0.000239912 -0.000065352 9 6 0.000147376 -0.000052461 -0.000007415 10 6 0.000014097 -0.000054720 -0.000108489 11 1 -0.000008924 0.000047749 -0.000004049 12 1 0.000006071 -0.000017932 0.000061962 13 1 -0.000048212 0.000080937 0.000016888 14 1 -0.000049681 0.000012746 0.000040230 15 1 -0.000023483 -0.000109534 -0.000000589 16 1 -0.000001220 0.000028259 -0.000056578 17 1 -0.000149390 -0.000022864 -0.000075619 18 7 0.000334339 0.000210710 -0.000101018 19 8 -0.000149617 -0.000510265 -0.000266431 20 8 -0.000088367 0.000117650 0.000429285 21 1 0.000106881 -0.000224913 -0.000039361 22 8 0.000023062 -0.000205954 0.000012309 23 1 0.000026860 0.000061334 0.000050392 24 1 0.000084066 -0.000037336 0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593442 RMS 0.000176103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566806 RMS 0.000103180 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.03D-05 DEPred=-8.40D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 2.2498D+00 1.1768D-01 Trust test= 1.23D+00 RLast= 3.92D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00220 0.00345 0.00648 0.00808 0.01066 Eigenvalues --- 0.01528 0.01641 0.01823 0.01853 0.02106 Eigenvalues --- 0.02202 0.02605 0.03092 0.03349 0.03480 Eigenvalues --- 0.04421 0.05031 0.05077 0.05591 0.06010 Eigenvalues --- 0.07469 0.07560 0.08072 0.08175 0.09303 Eigenvalues --- 0.09451 0.09656 0.10728 0.12271 0.15937 Eigenvalues --- 0.15976 0.16088 0.18936 0.19330 0.20396 Eigenvalues --- 0.21057 0.22166 0.22292 0.24311 0.25022 Eigenvalues --- 0.25404 0.25926 0.28503 0.28848 0.29587 Eigenvalues --- 0.29909 0.30458 0.30869 0.31891 0.31916 Eigenvalues --- 0.31962 0.32003 0.32026 0.32455 0.33314 Eigenvalues --- 0.33426 0.34679 0.35154 0.40251 0.48567 Eigenvalues --- 0.50989 0.54308 0.57054 0.71571 0.98227 Eigenvalues --- 1.02330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-1.85572404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91897 -0.57995 -0.13468 -0.39840 0.06777 RFO-DIIS coefs: 0.15179 -0.02550 Iteration 1 RMS(Cart)= 0.00589249 RMS(Int)= 0.00003173 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85531 0.00003 -0.00014 0.00014 0.00000 2.85531 R2 2.90202 0.00008 -0.00028 0.00026 -0.00002 2.90201 R3 2.06786 -0.00007 0.00020 -0.00021 -0.00001 2.06784 R4 2.08139 -0.00004 0.00004 -0.00010 -0.00005 2.08134 R5 2.85089 0.00030 -0.00039 0.00033 -0.00006 2.85082 R6 2.30161 -0.00004 -0.00042 0.00024 -0.00018 2.30143 R7 2.77792 0.00003 -0.00111 -0.00023 -0.00134 2.77659 R8 2.60813 0.00008 0.00070 -0.00014 0.00054 2.60868 R9 2.76559 0.00013 -0.00141 0.00111 -0.00029 2.76530 R10 3.20254 0.00012 0.01027 -0.00026 0.01000 3.21254 R11 2.07559 -0.00023 -0.00059 -0.00054 -0.00113 2.07446 R12 2.59833 -0.00002 -0.00032 0.00018 -0.00012 2.59821 R13 2.05370 -0.00006 0.00000 -0.00012 -0.00011 2.05359 R14 2.65972 0.00013 -0.00018 0.00016 -0.00002 2.65970 R15 2.05045 -0.00003 0.00007 -0.00010 -0.00002 2.05042 R16 2.69452 0.00005 -0.00087 0.00053 -0.00036 2.69416 R17 2.05720 -0.00002 0.00008 -0.00009 -0.00001 2.05719 R18 2.85778 -0.00004 -0.00020 0.00005 -0.00016 2.85762 R19 2.90405 0.00003 -0.00012 0.00022 0.00010 2.90415 R20 2.07137 -0.00009 -0.00005 -0.00019 -0.00023 2.07114 R21 2.07952 -0.00001 0.00007 -0.00001 0.00006 2.07958 R22 2.07336 -0.00005 0.00008 -0.00013 -0.00005 2.07330 R23 2.06622 -0.00006 0.00024 -0.00023 0.00002 2.06623 R24 2.26984 0.00057 -0.00120 0.00059 -0.00061 2.26923 R25 2.27284 0.00044 -0.00163 0.00066 -0.00098 2.27187 A1 1.96757 0.00004 0.00041 -0.00032 0.00008 1.96765 A2 1.88616 -0.00003 -0.00080 0.00010 -0.00070 1.88546 A3 1.86103 0.00001 0.00089 -0.00009 0.00079 1.86182 A4 1.96142 -0.00000 -0.00064 0.00043 -0.00021 1.96122 A5 1.92785 -0.00003 0.00041 -0.00039 0.00003 1.92788 A6 1.85350 0.00002 -0.00025 0.00029 0.00004 1.85354 A7 2.04709 -0.00011 0.00022 -0.00037 -0.00017 2.04692 A8 2.17762 0.00009 -0.00040 0.00040 0.00001 2.17763 A9 2.05757 0.00002 0.00016 0.00004 0.00021 2.05778 A10 2.03990 -0.00003 0.00133 -0.00089 0.00046 2.04036 A11 2.12837 0.00004 -0.00002 0.00050 0.00045 2.12883 A12 2.11360 -0.00001 -0.00115 0.00051 -0.00064 2.11297 A13 2.05722 -0.00005 0.00188 -0.00090 0.00095 2.05817 A14 1.95215 0.00030 -0.00293 0.00077 -0.00217 1.94998 A15 1.92918 -0.00001 0.00676 -0.00143 0.00537 1.93455 A16 1.82266 -0.00030 -0.00569 0.00044 -0.00526 1.81741 A17 1.97973 0.00009 -0.00171 0.00255 0.00079 1.98052 A18 1.68346 -0.00002 0.00025 -0.00136 -0.00109 1.68238 A19 2.10041 0.00010 -0.00083 0.00065 -0.00017 2.10024 A20 2.05977 -0.00021 0.00113 -0.00112 0.00000 2.05977 A21 2.12222 0.00011 -0.00017 0.00039 0.00021 2.12242 A22 2.08147 -0.00007 0.00001 -0.00033 -0.00032 2.08115 A23 2.10849 0.00008 0.00068 0.00007 0.00075 2.10923 A24 2.09255 -0.00001 -0.00050 0.00019 -0.00032 2.09223 A25 2.15790 -0.00000 0.00049 -0.00020 0.00028 2.15817 A26 2.06552 0.00001 -0.00032 0.00017 -0.00015 2.06537 A27 2.05974 -0.00001 -0.00012 0.00001 -0.00012 2.05962 A28 2.05424 0.00004 0.00003 0.00013 0.00016 2.05440 A29 2.11254 -0.00001 0.00029 -0.00015 0.00012 2.11266 A30 2.11630 -0.00003 -0.00031 0.00001 -0.00028 2.11602 A31 1.94738 0.00003 -0.00032 0.00046 0.00013 1.94751 A32 1.90812 0.00000 0.00147 -0.00026 0.00121 1.90933 A33 1.89640 -0.00004 -0.00064 -0.00044 -0.00108 1.89532 A34 1.93298 0.00001 0.00024 0.00033 0.00057 1.93355 A35 1.92472 -0.00001 -0.00086 -0.00011 -0.00097 1.92375 A36 1.85145 0.00001 0.00014 -0.00002 0.00012 1.85156 A37 1.94594 0.00004 -0.00004 -0.00008 -0.00011 1.94583 A38 1.91474 -0.00002 0.00026 -0.00018 0.00007 1.91481 A39 1.91797 -0.00000 -0.00003 0.00007 0.00004 1.91800 A40 1.90674 -0.00001 0.00030 -0.00003 0.00027 1.90701 A41 1.91290 -0.00002 -0.00033 0.00017 -0.00016 1.91274 A42 1.86371 0.00001 -0.00017 0.00007 -0.00010 1.86360 A43 2.02309 0.00034 -0.00151 0.00082 -0.00069 2.02241 A44 1.96838 -0.00028 -0.00253 0.00076 -0.00177 1.96662 A45 2.29171 -0.00006 0.00401 -0.00157 0.00244 2.29415 D1 0.41228 0.00006 0.00283 0.00334 0.00617 0.41845 D2 -2.77620 0.00006 0.00235 0.00515 0.00751 -2.76869 D3 2.59075 0.00006 0.00170 0.00374 0.00544 2.59619 D4 -0.59774 0.00006 0.00122 0.00556 0.00678 -0.59095 D5 -1.70611 0.00007 0.00147 0.00408 0.00555 -1.70056 D6 1.38859 0.00007 0.00099 0.00590 0.00689 1.39548 D7 -0.91846 -0.00001 0.00033 -0.00128 -0.00095 -0.91940 D8 1.19614 -0.00001 0.00086 -0.00150 -0.00063 1.19551 D9 -3.04302 -0.00001 0.00079 -0.00148 -0.00070 -3.04372 D10 -3.05521 0.00001 0.00156 -0.00149 0.00007 -3.05514 D11 -0.94061 0.00001 0.00209 -0.00171 0.00038 -0.94023 D12 1.10341 0.00000 0.00202 -0.00170 0.00032 1.10373 D13 1.16153 0.00001 0.00201 -0.00188 0.00013 1.16167 D14 -3.00706 0.00001 0.00254 -0.00210 0.00044 -3.00661 D15 -0.96303 0.00000 0.00247 -0.00208 0.00038 -0.96265 D16 -3.09853 -0.00009 -0.00453 -0.00065 -0.00518 -3.10371 D17 0.09734 -0.00012 -0.00790 -0.00323 -0.01113 0.08621 D18 0.08665 -0.00009 -0.00408 -0.00235 -0.00642 0.08022 D19 -3.00067 -0.00012 -0.00744 -0.00493 -0.01237 -3.01304 D20 -3.04535 -0.00005 -0.00765 0.00041 -0.00725 -3.05259 D21 1.12514 0.00015 0.00124 -0.00015 0.00109 1.12623 D22 -0.72898 0.00002 -0.00119 0.00183 0.00067 -0.72831 D23 0.04246 -0.00001 -0.00428 0.00296 -0.00132 0.04114 D24 -2.07024 0.00018 0.00461 0.00240 0.00702 -2.06322 D25 2.35883 0.00006 0.00218 0.00438 0.00659 2.36542 D26 3.03764 0.00007 0.01049 -0.00011 0.01039 3.04803 D27 -0.08812 0.00008 0.00957 0.00077 0.01034 -0.07777 D28 -0.04741 0.00004 0.00690 -0.00275 0.00416 -0.04325 D29 3.11002 0.00005 0.00598 -0.00186 0.00412 3.11414 D30 0.00312 -0.00000 -0.00257 -0.00107 -0.00363 -0.00052 D31 -3.09639 -0.00001 -0.00548 0.00089 -0.00460 -3.10098 D32 2.18139 0.00011 -0.00986 -0.00030 -0.01015 2.17124 D33 -0.91811 0.00010 -0.01277 0.00165 -0.01112 -0.92922 D34 -2.29064 -0.00003 -0.01312 -0.00069 -0.01379 -2.30443 D35 0.89304 -0.00004 -0.01603 0.00126 -0.01475 0.87829 D36 0.15818 -0.00002 0.01170 0.00081 0.01255 0.17073 D37 -2.98625 -0.00002 0.00845 0.00220 0.01068 -2.97557 D38 -2.08550 0.00006 0.01539 0.00113 0.01650 -2.06899 D39 1.05325 0.00006 0.01214 0.00251 0.01463 1.06789 D40 2.16870 0.00005 0.01860 -0.00122 0.01736 2.18606 D41 -0.97573 0.00005 0.01535 0.00016 0.01549 -0.96024 D42 -0.04041 0.00000 0.00628 -0.00087 0.00541 -0.03500 D43 3.14063 0.00000 0.00141 0.00096 0.00236 -3.14019 D44 3.05755 0.00000 0.00933 -0.00294 0.00640 3.06396 D45 -0.04459 0.00001 0.00446 -0.00110 0.00336 -0.04123 D46 0.03624 0.00002 -0.00361 0.00114 -0.00248 0.03376 D47 -3.09702 0.00003 -0.00916 0.00464 -0.00454 -3.10155 D48 3.13875 0.00002 0.00126 -0.00069 0.00056 3.13931 D49 0.00549 0.00003 -0.00430 0.00281 -0.00149 0.00400 D50 0.00866 -0.00004 -0.00308 0.00069 -0.00240 0.00626 D51 3.13438 -0.00006 -0.00215 -0.00020 -0.00235 3.13203 D52 -3.14124 -0.00006 0.00246 -0.00280 -0.00035 3.14159 D53 -0.01552 -0.00007 0.00339 -0.00369 -0.00030 -0.01583 D54 -0.42640 -0.00000 -0.00580 0.00122 -0.00458 -0.43099 D55 -2.57057 -0.00004 -0.00691 0.00067 -0.00624 -2.57681 D56 1.69931 -0.00003 -0.00752 0.00108 -0.00644 1.69287 D57 2.73159 0.00001 -0.00676 0.00213 -0.00463 2.72696 D58 0.58743 -0.00002 -0.00787 0.00159 -0.00629 0.58114 D59 -1.42588 -0.00001 -0.00848 0.00200 -0.00648 -1.43237 D60 0.92076 -0.00003 0.00069 -0.00093 -0.00024 0.92051 D61 -1.19849 -0.00002 0.00019 -0.00063 -0.00044 -1.19893 D62 3.04826 -0.00002 0.00040 -0.00078 -0.00038 3.04788 D63 3.05066 0.00000 0.00251 -0.00071 0.00180 3.05246 D64 0.93141 0.00001 0.00201 -0.00041 0.00160 0.93301 D65 -1.10503 0.00002 0.00223 -0.00056 0.00166 -1.10337 D66 -1.18851 0.00001 0.00230 -0.00061 0.00169 -1.18681 D67 2.97543 0.00002 0.00180 -0.00030 0.00150 2.97692 D68 0.93899 0.00003 0.00201 -0.00046 0.00156 0.94055 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.037565 0.001800 NO RMS Displacement 0.005894 0.001200 NO Predicted change in Energy=-8.631139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037945 0.079962 -0.071063 2 6 0 -0.135587 0.085732 1.436735 3 6 0 1.152798 -0.026287 2.213500 4 6 0 1.044496 -0.069336 3.678178 5 6 0 2.283092 -0.062898 4.457402 6 6 0 3.502212 -0.018339 3.823251 7 6 0 3.545960 -0.021990 2.416481 8 6 0 2.384368 -0.029787 1.589905 9 6 0 2.494935 -0.021032 0.081790 10 6 0 1.237819 -0.606378 -0.580635 11 1 0 1.187121 -1.682546 -0.373227 12 1 0 1.310796 -0.497268 -1.666131 13 1 0 3.389120 -0.577854 -0.220856 14 1 0 2.653479 1.015407 -0.252407 15 1 0 4.519728 -0.024709 1.929797 16 1 0 4.425795 -0.014526 4.392713 17 1 0 2.206034 -0.133598 5.539071 18 7 0 0.228046 -1.463104 4.208114 19 8 0 0.016780 -2.297081 3.370363 20 8 0 -0.031490 -1.430296 5.381528 21 1 0 0.298946 0.652564 4.036066 22 8 0 -1.170195 0.219236 2.065191 23 1 0 -0.946692 -0.383062 -0.467525 24 1 0 -0.063722 1.132801 -0.393456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510967 0.000000 3 C 2.578446 1.508591 0.000000 4 C 3.905224 2.537855 1.469307 0.000000 5 C 5.090640 3.872535 2.512768 1.463336 0.000000 6 C 5.263844 4.351997 2.848001 2.462522 1.374914 7 C 4.363788 3.811207 2.401759 2.802043 2.400389 8 C 2.939125 2.527248 1.380453 2.481473 2.869477 9 C 2.539497 2.960899 2.519037 3.878158 4.380937 10 C 1.535675 2.536738 2.854982 4.296891 5.173952 11 H 2.167608 2.855227 3.071730 4.363102 5.211466 12 H 2.167150 3.472706 3.911307 5.368023 6.215440 13 H 3.492841 3.951141 3.351336 4.578026 4.834726 14 H 2.855119 3.390633 3.068855 4.383491 4.845847 15 H 4.978633 4.682657 3.378863 3.890510 3.375320 16 H 6.313414 5.436365 3.932126 3.456407 2.144225 17 H 6.046044 4.728685 3.490021 2.194590 1.086712 18 N 4.556661 3.195570 2.626422 1.700003 2.499186 19 O 4.182910 3.072447 2.790228 2.472610 3.362944 20 O 5.657885 4.227360 3.661991 2.431329 2.842723 21 H 4.160514 2.695671 2.124064 1.097756 2.150870 22 O 2.421770 1.217865 2.340635 2.754969 4.210399 23 H 1.094255 2.122231 3.423893 4.609783 5.898213 24 H 1.101395 2.109768 3.101553 4.387651 5.519788 6 7 8 9 10 6 C 0.000000 7 C 1.407455 0.000000 8 C 2.497508 1.425688 0.000000 9 C 3.874680 2.560359 1.512187 0.000000 10 C 4.986730 3.827758 2.521562 1.536808 0.000000 11 H 5.073427 4.012984 2.831765 2.162879 1.097144 12 H 5.930008 4.678629 3.460182 2.164305 1.093404 13 H 4.084195 2.699839 2.142139 1.095999 2.181365 14 H 4.289519 2.999280 2.135173 1.100467 2.177616 15 H 2.149546 1.088620 2.162248 2.741337 4.172714 16 H 1.085037 2.163251 3.467476 4.723591 5.936975 17 H 2.153462 3.399768 3.954554 5.466082 6.213836 18 N 3.599392 4.036745 3.682274 4.923912 4.968474 19 O 4.188796 4.305931 3.730433 4.704930 4.467639 20 O 4.112043 4.855201 4.708949 6.037886 6.151209 21 H 3.279682 3.690688 3.286076 4.573008 4.876509 22 O 4.997860 4.735369 3.594834 4.174301 3.671589 23 H 6.191650 5.350868 3.931129 3.503942 2.198806 24 H 5.641067 4.717955 3.358345 2.846738 2.180318 11 12 13 14 15 11 H 0.000000 12 H 1.758345 0.000000 13 H 2.468271 2.532734 0.000000 14 H 3.073069 2.467711 1.755176 0.000000 15 H 4.377055 4.842650 2.491898 3.053972 0.000000 16 H 5.998790 6.829776 4.762043 5.077303 2.464727 17 H 6.196183 7.269707 5.896932 5.921287 4.288577 18 N 4.685794 6.050780 5.512879 5.649955 5.067370 19 O 3.970115 5.502733 5.217784 5.572183 5.245517 20 O 5.887771 7.234761 6.619210 6.703115 5.882492 21 H 5.067885 5.904321 5.402267 4.905761 4.765508 22 O 3.888393 4.537782 5.162240 4.541546 5.696760 23 H 2.500142 2.558505 4.347189 3.868232 5.979743 24 H 3.080779 2.483169 3.857234 2.723391 5.267386 16 17 18 19 20 16 H 0.000000 17 H 2.501130 0.000000 18 N 4.444496 2.729737 0.000000 19 O 5.068991 3.765208 1.200825 0.000000 20 O 4.780120 2.590900 1.202221 2.190532 0.000000 21 H 4.195603 2.552266 2.123836 3.036970 2.501552 22 O 6.065238 4.857083 3.062265 3.073148 3.875009 23 H 7.254057 6.788307 4.940456 4.395581 6.012131 24 H 6.661797 6.476916 5.291343 5.092829 6.318303 21 22 23 24 21 H 0.000000 22 O 2.496097 0.000000 23 H 4.786071 2.612924 0.000000 24 H 4.470216 2.846723 1.755836 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423004 -1.358886 -0.263022 2 6 0 0.943934 -1.279619 -0.561502 3 6 0 0.266099 0.051322 -0.349406 4 6 0 -1.181477 0.106821 -0.594976 5 6 0 -1.842010 1.409634 -0.507083 6 6 0 -1.116276 2.536997 -0.202533 7 6 0 0.260248 2.417007 0.065260 8 6 0 0.972913 1.183845 0.001957 9 6 0 2.456231 1.119677 0.288944 10 6 0 2.885463 -0.287022 0.734743 11 1 0 2.463672 -0.497178 1.725527 12 1 0 3.973140 -0.322049 0.840873 13 1 0 2.711985 1.864246 1.051453 14 1 0 3.002521 1.413928 -0.619908 15 1 0 0.812890 3.313204 0.341866 16 1 0 -1.597702 3.506960 -0.133934 17 1 0 -2.918596 1.446812 -0.650346 18 7 0 -2.043013 -0.869831 0.497690 19 8 0 -1.408594 -1.316063 1.414406 20 8 0 -3.203095 -0.982879 0.203132 21 1 0 -1.446274 -0.457655 -1.498480 22 8 0 0.274131 -2.196583 -1.001656 23 1 0 2.644853 -2.373102 0.082728 24 1 0 2.946297 -1.240809 -1.224944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0142871 0.6780648 0.4689933 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.2891273443 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001133 0.000039 -0.000250 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098200024 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0093 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 -0.000211693 -0.000012417 -0.000059190 2 6 -0.000216888 0.000280517 -0.000152164 3 6 0.000532313 0.000217452 0.000006804 4 6 -0.000339429 0.000323757 0.000306625 5 6 0.000238269 -0.000103138 -0.000054363 6 6 0.000110019 0.000063513 0.000090948 7 6 0.000238698 0.000208505 -0.000018026 8 6 -0.000225468 -0.000242980 -0.000082794 9 6 0.000003483 -0.000000001 -0.000025887 10 6 0.000086587 -0.000063220 -0.000115573 11 1 -0.000002430 0.000036418 0.000012009 12 1 -0.000010281 -0.000013046 0.000060815 13 1 -0.000031066 0.000024914 0.000037032 14 1 0.000002973 0.000006404 0.000026858 15 1 -0.000028667 -0.000208486 -0.000004097 16 1 -0.000022104 0.000046002 -0.000011255 17 1 -0.000116177 -0.000054471 -0.000038955 18 7 0.000509486 0.000380094 -0.000303987 19 8 -0.000229142 -0.000474427 -0.000160554 20 8 -0.000250332 -0.000013887 0.000523737 21 1 -0.000069111 -0.000213062 -0.000192769 22 8 -0.000120727 -0.000252775 0.000098081 23 1 0.000033727 0.000073413 0.000012872 24 1 0.000117959 -0.000009077 0.000043833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532313 RMS 0.000189631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564516 RMS 0.000103170 Search for a local minimum. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.06D-05 DEPred=-8.63D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.2498D+00 1.7737D-01 Trust test= 1.23D+00 RLast= 5.91D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00162 0.00353 0.00629 0.00820 0.01026 Eigenvalues --- 0.01457 0.01617 0.01804 0.01903 0.02103 Eigenvalues --- 0.02169 0.02562 0.03122 0.03358 0.03541 Eigenvalues --- 0.04415 0.05040 0.05268 0.05606 0.06022 Eigenvalues --- 0.07485 0.08009 0.08110 0.08193 0.09284 Eigenvalues --- 0.09393 0.09603 0.10710 0.12280 0.15900 Eigenvalues --- 0.15975 0.16088 0.18127 0.19197 0.20648 Eigenvalues --- 0.20920 0.21495 0.22234 0.24146 0.25257 Eigenvalues --- 0.25430 0.25927 0.28519 0.28846 0.29693 Eigenvalues --- 0.29839 0.30731 0.31415 0.31891 0.31925 Eigenvalues --- 0.31963 0.32013 0.32037 0.32376 0.33315 Eigenvalues --- 0.33431 0.34682 0.35001 0.41464 0.48776 Eigenvalues --- 0.51088 0.54379 0.57622 0.71259 0.94982 Eigenvalues --- 1.02666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.56760817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65239 -0.34539 -0.11216 -0.18641 -0.23907 RFO-DIIS coefs: 0.11125 0.18536 -0.06597 Iteration 1 RMS(Cart)= 0.00642356 RMS(Int)= 0.00003763 Iteration 2 RMS(Cart)= 0.00004122 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85531 0.00003 -0.00010 0.00007 -0.00004 2.85528 R2 2.90201 0.00011 -0.00000 0.00014 0.00015 2.90215 R3 2.06784 -0.00006 -0.00009 -0.00004 -0.00013 2.06771 R4 2.08134 -0.00002 -0.00011 0.00005 -0.00006 2.08128 R5 2.85082 0.00031 0.00036 -0.00006 0.00029 2.85111 R6 2.30143 0.00013 -0.00043 0.00030 -0.00013 2.30130 R7 2.77659 0.00007 -0.00053 -0.00042 -0.00095 2.77564 R8 2.60868 -0.00008 0.00070 -0.00031 0.00038 2.60906 R9 2.76530 0.00013 -0.00060 0.00055 -0.00004 2.76527 R10 3.21254 0.00009 0.00569 0.00213 0.00782 3.22036 R11 2.07446 -0.00016 -0.00103 -0.00015 -0.00118 2.07328 R12 2.59821 0.00011 -0.00069 0.00059 -0.00009 2.59812 R13 2.05359 -0.00003 -0.00019 0.00007 -0.00012 2.05347 R14 2.65970 0.00010 0.00013 -0.00002 0.00010 2.65981 R15 2.05042 -0.00002 -0.00004 -0.00001 -0.00005 2.05037 R16 2.69416 0.00020 -0.00064 0.00052 -0.00013 2.69403 R17 2.05719 -0.00002 -0.00000 -0.00003 -0.00004 2.05716 R18 2.85762 -0.00003 -0.00027 0.00013 -0.00013 2.85749 R19 2.90415 0.00001 -0.00001 0.00012 0.00011 2.90426 R20 2.07114 -0.00005 -0.00031 0.00005 -0.00026 2.07088 R21 2.07958 -0.00000 -0.00002 0.00006 0.00004 2.07962 R22 2.07330 -0.00003 -0.00012 0.00002 -0.00010 2.07320 R23 2.06623 -0.00006 -0.00003 -0.00005 -0.00007 2.06616 R24 2.26923 0.00048 -0.00017 -0.00006 -0.00022 2.26901 R25 2.27187 0.00056 -0.00066 0.00016 -0.00051 2.27136 A1 1.96765 -0.00002 0.00024 -0.00053 -0.00030 1.96735 A2 1.88546 0.00002 -0.00083 0.00042 -0.00041 1.88506 A3 1.86182 -0.00001 0.00080 -0.00015 0.00065 1.86248 A4 1.96122 -0.00000 -0.00017 0.00027 0.00011 1.96132 A5 1.92788 -0.00001 -0.00002 -0.00028 -0.00030 1.92758 A6 1.85354 0.00002 0.00000 0.00031 0.00031 1.85385 A7 2.04692 -0.00007 -0.00038 -0.00004 -0.00045 2.04647 A8 2.17763 0.00008 0.00033 0.00001 0.00036 2.17799 A9 2.05778 -0.00001 0.00012 0.00006 0.00019 2.05797 A10 2.04036 -0.00015 0.00079 -0.00074 0.00007 2.04043 A11 2.12883 0.00005 0.00025 0.00033 0.00053 2.12936 A12 2.11297 0.00010 -0.00085 0.00050 -0.00035 2.11262 A13 2.05817 -0.00013 0.00096 -0.00047 0.00045 2.05862 A14 1.94998 0.00024 -0.00084 -0.00058 -0.00143 1.94855 A15 1.93455 -0.00008 0.00593 -0.00162 0.00434 1.93889 A16 1.81741 -0.00012 -0.00670 0.00146 -0.00525 1.81215 A17 1.98052 0.00019 -0.00105 0.00281 0.00171 1.98223 A18 1.68238 -0.00008 0.00061 -0.00173 -0.00110 1.68128 A19 2.10024 0.00010 -0.00011 0.00017 0.00007 2.10031 A20 2.05977 -0.00017 -0.00054 0.00001 -0.00055 2.05923 A21 2.12242 0.00007 0.00071 -0.00023 0.00046 2.12288 A22 2.08115 -0.00004 -0.00028 -0.00008 -0.00035 2.08080 A23 2.10923 0.00002 0.00102 -0.00035 0.00067 2.10991 A24 2.09223 0.00002 -0.00066 0.00039 -0.00028 2.09196 A25 2.15817 -0.00006 0.00044 -0.00027 0.00016 2.15833 A26 2.06537 0.00005 -0.00020 0.00016 -0.00004 2.06533 A27 2.05962 0.00001 -0.00020 0.00009 -0.00011 2.05951 A28 2.05440 0.00003 0.00006 0.00006 0.00011 2.05451 A29 2.11266 -0.00002 0.00033 -0.00014 0.00016 2.11282 A30 2.11602 -0.00001 -0.00040 0.00009 -0.00029 2.11573 A31 1.94751 0.00006 -0.00019 0.00053 0.00032 1.94783 A32 1.90933 -0.00003 0.00154 -0.00056 0.00099 1.91032 A33 1.89532 -0.00004 -0.00119 0.00003 -0.00116 1.89416 A34 1.93355 0.00001 0.00082 -0.00020 0.00062 1.93417 A35 1.92375 -0.00001 -0.00115 0.00024 -0.00091 1.92284 A36 1.85156 0.00001 0.00017 -0.00008 0.00009 1.85165 A37 1.94583 0.00003 -0.00023 0.00002 -0.00021 1.94561 A38 1.91481 -0.00002 0.00021 -0.00017 0.00004 1.91485 A39 1.91800 -0.00001 0.00014 -0.00008 0.00006 1.91807 A40 1.90701 -0.00001 0.00042 -0.00010 0.00032 1.90733 A41 1.91274 -0.00001 -0.00040 0.00023 -0.00017 1.91257 A42 1.86360 0.00001 -0.00013 0.00011 -0.00003 1.86358 A43 2.02241 0.00034 0.00011 -0.00018 -0.00006 2.02235 A44 1.96662 -0.00007 -0.00334 0.00150 -0.00184 1.96477 A45 2.29415 -0.00026 0.00320 -0.00131 0.00190 2.29605 D1 0.41845 0.00004 0.00548 0.00300 0.00848 0.42693 D2 -2.76869 0.00009 0.00719 0.00395 0.01114 -2.75755 D3 2.59619 0.00003 0.00481 0.00329 0.00811 2.60430 D4 -0.59095 0.00009 0.00653 0.00424 0.01077 -0.58019 D5 -1.70056 0.00006 0.00481 0.00377 0.00859 -1.69197 D6 1.39548 0.00012 0.00652 0.00472 0.01125 1.40673 D7 -0.91940 0.00001 -0.00127 -0.00107 -0.00233 -0.92173 D8 1.19551 0.00001 -0.00075 -0.00129 -0.00204 1.19346 D9 -3.04372 0.00000 -0.00071 -0.00131 -0.00202 -3.04574 D10 -3.05514 0.00000 -0.00022 -0.00143 -0.00165 -3.05678 D11 -0.94023 -0.00000 0.00029 -0.00166 -0.00136 -0.94159 D12 1.10373 -0.00001 0.00034 -0.00167 -0.00133 1.10240 D13 1.16167 -0.00002 -0.00010 -0.00181 -0.00191 1.15976 D14 -3.00661 -0.00002 0.00042 -0.00203 -0.00162 -3.00823 D15 -0.96265 -0.00002 0.00046 -0.00205 -0.00159 -0.96424 D16 -3.10371 -0.00004 -0.00576 -0.00051 -0.00626 -3.10997 D17 0.08621 -0.00007 -0.00994 -0.00258 -0.01253 0.07369 D18 0.08022 -0.00010 -0.00736 -0.00139 -0.00874 0.07148 D19 -3.01304 -0.00013 -0.01154 -0.00346 -0.01501 -3.02804 D20 -3.05259 0.00001 -0.00443 -0.00076 -0.00519 -3.05778 D21 1.12623 0.00007 0.00477 -0.00191 0.00287 1.12910 D22 -0.72831 0.00009 0.00133 0.00130 0.00264 -0.72567 D23 0.04114 0.00003 -0.00025 0.00129 0.00103 0.04217 D24 -2.06322 0.00009 0.00894 0.00014 0.00910 -2.05413 D25 2.36542 0.00011 0.00550 0.00335 0.00886 2.37428 D26 3.04803 0.00002 0.00886 0.00011 0.00898 3.05701 D27 -0.07777 0.00003 0.00966 -0.00004 0.00962 -0.06815 D28 -0.04325 -0.00000 0.00446 -0.00202 0.00245 -0.04080 D29 3.11414 0.00001 0.00526 -0.00217 0.00309 3.11723 D30 -0.00052 -0.00004 -0.00475 0.00026 -0.00449 -0.00501 D31 -3.10098 -0.00003 -0.00569 0.00147 -0.00422 -3.10521 D32 2.17124 0.00010 -0.01073 0.00038 -0.01033 2.16091 D33 -0.92922 0.00010 -0.01167 0.00159 -0.01007 -0.93929 D34 -2.30443 0.00001 -0.01380 0.00016 -0.01364 -2.31807 D35 0.87829 0.00002 -0.01474 0.00137 -0.01338 0.86491 D36 0.17073 -0.00003 0.01353 -0.00059 0.01297 0.18371 D37 -2.97557 0.00006 0.00968 0.00179 0.01151 -2.96406 D38 -2.06899 0.00006 0.01768 -0.00067 0.01700 -2.05199 D39 1.06789 0.00015 0.01383 0.00171 0.01554 1.08343 D40 2.18606 -0.00009 0.02033 -0.00344 0.01685 2.20291 D41 -0.96024 0.00001 0.01648 -0.00106 0.01539 -0.94486 D42 -0.03500 0.00001 0.00519 -0.00095 0.00423 -0.03077 D43 -3.14019 0.00002 0.00263 0.00004 0.00266 -3.13753 D44 3.06396 -0.00001 0.00613 -0.00220 0.00393 3.06789 D45 -0.04123 0.00000 0.00357 -0.00121 0.00236 -0.03887 D46 0.03376 0.00003 -0.00074 0.00019 -0.00056 0.03320 D47 -3.10155 0.00009 -0.00566 0.00391 -0.00176 -3.10331 D48 3.13931 0.00002 0.00184 -0.00081 0.00102 3.14033 D49 0.00400 0.00008 -0.00308 0.00291 -0.00018 0.00382 D50 0.00626 -0.00003 -0.00415 0.00131 -0.00285 0.00341 D51 3.13203 -0.00005 -0.00494 0.00146 -0.00349 3.12854 D52 3.14159 -0.00010 0.00076 -0.00240 -0.00165 3.13994 D53 -0.01583 -0.00011 -0.00003 -0.00225 -0.00229 -0.01811 D54 -0.43099 0.00001 -0.00481 0.00185 -0.00296 -0.43394 D55 -2.57681 -0.00002 -0.00680 0.00214 -0.00466 -2.58147 D56 1.69287 0.00001 -0.00718 0.00251 -0.00467 1.68820 D57 2.72696 0.00002 -0.00399 0.00169 -0.00230 2.72466 D58 0.58114 -0.00000 -0.00598 0.00198 -0.00400 0.57714 D59 -1.43237 0.00002 -0.00636 0.00235 -0.00401 -1.43638 D60 0.92051 -0.00001 0.00039 -0.00117 -0.00078 0.91973 D61 -1.19893 -0.00000 -0.00001 -0.00090 -0.00091 -1.19984 D62 3.04788 -0.00000 0.00014 -0.00110 -0.00096 3.04692 D63 3.05246 -0.00001 0.00281 -0.00165 0.00115 3.05361 D64 0.93301 0.00000 0.00241 -0.00138 0.00103 0.93404 D65 -1.10337 -0.00000 0.00256 -0.00158 0.00097 -1.10239 D66 -1.18681 0.00000 0.00281 -0.00172 0.00109 -1.18573 D67 2.97692 0.00001 0.00242 -0.00145 0.00096 2.97789 D68 0.94055 0.00001 0.00256 -0.00165 0.00091 0.94146 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.043988 0.001800 NO RMS Displacement 0.006426 0.001200 NO Predicted change in Energy=-7.269670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037982 0.082824 -0.071654 2 6 0 -0.137191 0.083397 1.436033 3 6 0 1.151580 -0.022704 2.213284 4 6 0 1.043376 -0.062744 3.677551 5 6 0 2.281691 -0.057262 4.457192 6 6 0 3.501227 -0.021623 3.823379 7 6 0 3.544909 -0.028292 2.416563 8 6 0 2.383451 -0.031032 1.589883 9 6 0 2.494656 -0.021369 0.081893 10 6 0 1.237125 -0.604381 -0.581938 11 1 0 1.184937 -1.680790 -0.376443 12 1 0 1.310751 -0.493506 -1.667172 13 1 0 3.388774 -0.577512 -0.221700 14 1 0 2.653031 1.015722 -0.250427 15 1 0 4.518637 -0.036418 1.929905 16 1 0 4.424970 -0.021046 4.392538 17 1 0 2.203359 -0.121739 5.539093 18 7 0 0.233117 -1.464257 4.209844 19 8 0 0.040057 -2.306394 3.376041 20 8 0 -0.037824 -1.424137 5.380174 21 1 0 0.294866 0.653926 4.037851 22 8 0 -1.173323 0.205648 2.064136 23 1 0 -0.947167 -0.377326 -0.470265 24 1 0 -0.061133 1.136627 -0.390975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.578205 1.508744 0.000000 4 C 3.904749 2.537617 1.468805 0.000000 5 C 5.090280 3.872748 2.512661 1.463316 0.000000 6 C 5.263857 4.352991 2.848376 2.462516 1.374866 7 C 4.363562 3.812056 2.401952 2.801596 2.400151 8 C 2.938879 2.527924 1.380653 2.480960 2.869233 9 C 2.539427 2.961637 2.519262 3.877716 4.380626 10 C 1.535753 2.536532 2.856385 4.298158 5.175257 11 H 2.167662 2.854023 3.075231 4.367262 5.215624 12 H 2.167237 3.472642 3.912152 5.368716 6.216178 13 H 3.493024 3.951874 3.352908 4.579305 4.836147 14 H 2.853736 3.390976 3.066358 4.379850 4.842609 15 H 4.978277 4.683482 3.378989 3.890039 3.375136 16 H 6.313299 5.437384 3.932459 3.456605 2.144560 17 H 6.045324 4.728146 3.489563 2.194170 1.086648 18 N 4.560502 3.197873 2.628289 1.704141 2.497493 19 O 4.195361 3.083205 2.793336 2.476192 3.354460 20 O 5.656268 4.223599 3.661679 2.433375 2.846120 21 H 4.162328 2.698450 2.126224 1.097132 2.151537 22 O 2.421918 1.217796 2.340847 2.754795 4.211052 23 H 1.094187 2.121863 3.425191 4.611465 5.899813 24 H 1.101364 2.110222 3.097885 4.383074 5.515335 6 7 8 9 10 6 C 0.000000 7 C 1.407510 0.000000 8 C 2.497601 1.425619 0.000000 9 C 3.874519 2.560031 1.512116 0.000000 10 C 4.987242 3.827369 2.521825 1.536867 0.000000 11 H 5.075089 4.012617 2.832768 2.163126 1.097090 12 H 5.930178 4.678117 3.460199 2.164203 1.093365 13 H 4.084644 2.699342 2.142696 1.095861 2.181763 14 H 4.288521 2.999707 2.134270 1.100489 2.177022 15 H 2.149555 1.088600 2.162097 2.740780 4.171362 16 H 1.085009 2.163109 3.467387 4.723111 5.937007 17 H 2.153639 3.399807 3.954355 5.465891 6.215592 18 N 3.593201 4.030610 3.679982 4.923054 4.970774 19 O 4.171329 4.288861 3.722785 4.700830 4.471624 20 O 4.112851 4.854622 4.708463 6.037632 6.151771 21 H 3.283765 3.695507 3.289969 4.576538 4.879922 22 O 4.999800 4.737155 3.596049 4.175511 3.669893 23 H 6.192747 5.351107 3.931558 3.503959 2.198899 24 H 5.638504 4.716232 3.356072 2.845455 2.180149 11 12 13 14 15 11 H 0.000000 12 H 1.758254 0.000000 13 H 2.469426 2.532712 0.000000 14 H 3.072842 2.467114 1.755146 0.000000 15 H 4.374558 4.841325 2.489734 3.056359 0.000000 16 H 5.999645 6.829471 4.761780 5.076591 2.464462 17 H 6.201725 7.270848 5.899125 5.917311 4.288827 18 N 4.689016 6.053344 5.512084 5.648035 5.059895 19 O 3.972815 5.507742 5.210247 5.569143 5.225111 20 O 5.890641 7.235318 6.621128 6.700544 5.881451 21 H 5.072387 5.907276 5.406707 4.907256 4.770771 22 O 3.882842 4.536751 5.162472 4.544712 5.698686 23 H 2.500737 2.558178 4.347671 3.866566 5.979302 24 H 3.080704 2.483562 3.856006 2.720488 5.266575 16 17 18 19 20 16 H 0.000000 17 H 2.502055 0.000000 18 N 4.437101 2.729673 0.000000 19 O 5.048123 3.759174 1.200706 0.000000 20 O 4.781278 2.596999 1.201953 2.191117 0.000000 21 H 4.199899 2.549065 2.126051 3.044079 2.496169 22 O 6.067432 4.856387 3.061163 3.082814 3.865445 23 H 7.254905 6.789958 4.947516 4.414747 6.012517 24 H 6.659379 6.471254 5.293271 5.104414 6.313812 21 22 23 24 21 H 0.000000 22 O 2.500416 0.000000 23 H 4.788448 2.610402 0.000000 24 H 4.469254 2.851537 1.755961 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426040 -1.356432 -0.265754 2 6 0 0.945793 -1.281639 -0.559420 3 6 0 0.267104 0.050100 -0.354088 4 6 0 -1.179552 0.104204 -0.602374 5 6 0 -1.842275 1.405897 -0.514706 6 6 0 -1.119955 2.533312 -0.202539 7 6 0 0.256176 2.414627 0.068127 8 6 0 0.971449 1.183261 0.000945 9 6 0 2.454981 1.121922 0.287064 10 6 0 2.887767 -0.284051 0.731916 11 1 0 2.468029 -0.495612 1.723212 12 1 0 3.975645 -0.316706 0.836340 13 1 0 2.710961 1.867377 1.048432 14 1 0 2.999110 1.416240 -0.623089 15 1 0 0.806649 3.310764 0.349139 16 1 0 -1.602889 3.502317 -0.131492 17 1 0 -2.918004 1.441494 -0.664183 18 7 0 -2.043159 -0.867579 0.499405 19 8 0 -1.412161 -1.295406 1.427038 20 8 0 -3.199559 -0.992541 0.196398 21 1 0 -1.447384 -0.464860 -1.501335 22 8 0 0.275038 -2.203234 -0.988113 23 1 0 2.651790 -2.370274 0.078352 24 1 0 2.946496 -1.235436 -1.228816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0150746 0.6776140 0.4692212 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.2451672790 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001258 0.000098 -0.000417 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098209335 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0093 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 -0.000296457 -0.000066975 -0.000047968 2 6 0.000001798 0.000313320 -0.000163378 3 6 0.000558447 0.000145633 -0.000057649 4 6 -0.000067103 0.000131939 0.000404309 5 6 0.000093919 -0.000012681 -0.000079628 6 6 0.000157924 0.000005717 -0.000090124 7 6 0.000310338 0.000318314 0.000089492 8 6 -0.000390246 -0.000193513 -0.000064900 9 6 -0.000143933 0.000054822 -0.000025398 10 6 0.000141240 -0.000050631 -0.000075528 11 1 0.000003491 0.000008234 0.000024946 12 1 -0.000028426 -0.000004097 0.000031646 13 1 -0.000002110 -0.000041173 0.000040568 14 1 0.000054028 0.000004243 0.000004046 15 1 -0.000020862 -0.000236928 -0.000004353 16 1 -0.000031564 0.000063186 0.000036687 17 1 -0.000036824 -0.000058195 0.000011183 18 7 0.000482767 0.000302052 -0.000362328 19 8 -0.000227626 -0.000235982 0.000047923 20 8 -0.000331413 -0.000156795 0.000382721 21 1 -0.000190501 -0.000139504 -0.000270474 22 8 -0.000195917 -0.000243998 0.000140904 23 1 0.000026454 0.000064733 -0.000027139 24 1 0.000132574 0.000028280 0.000054441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558447 RMS 0.000184031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441761 RMS 0.000096262 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -9.31D-06 DEPred=-7.27D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 2.2498D+00 1.8418D-01 Trust test= 1.28D+00 RLast= 6.14D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00114 0.00333 0.00612 0.00778 0.01096 Eigenvalues --- 0.01348 0.01636 0.01809 0.01888 0.02099 Eigenvalues --- 0.02139 0.02547 0.03058 0.03351 0.03537 Eigenvalues --- 0.04418 0.05039 0.05384 0.05623 0.06015 Eigenvalues --- 0.07500 0.08021 0.08163 0.08484 0.09069 Eigenvalues --- 0.09318 0.09622 0.10727 0.12276 0.15971 Eigenvalues --- 0.16017 0.16130 0.17912 0.19155 0.20417 Eigenvalues --- 0.21096 0.21604 0.22384 0.24129 0.25379 Eigenvalues --- 0.25683 0.25946 0.28536 0.28842 0.29577 Eigenvalues --- 0.29766 0.30767 0.31889 0.31902 0.31961 Eigenvalues --- 0.31983 0.32018 0.32202 0.32743 0.33314 Eigenvalues --- 0.33419 0.34703 0.34889 0.43234 0.48987 Eigenvalues --- 0.51534 0.54064 0.58226 0.72618 0.90728 Eigenvalues --- 1.03096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.67486033D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.47066 -2.00000 0.26934 0.26000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01112075 RMS(Int)= 0.00009029 Iteration 2 RMS(Cart)= 0.00010694 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00003 -0.00005 -0.00014 -0.00020 2.85507 R2 2.90215 0.00011 0.00025 0.00019 0.00044 2.90259 R3 2.06771 -0.00004 -0.00019 -0.00010 -0.00029 2.06742 R4 2.08128 0.00001 -0.00005 0.00008 0.00003 2.08130 R5 2.85111 0.00023 0.00054 0.00006 0.00059 2.85171 R6 2.30130 0.00021 -0.00006 0.00006 -0.00000 2.30130 R7 2.77564 0.00006 -0.00042 -0.00083 -0.00125 2.77439 R8 2.60906 -0.00021 0.00015 -0.00002 0.00013 2.60919 R9 2.76527 0.00011 0.00016 -0.00045 -0.00029 2.76498 R10 3.22036 0.00013 0.00421 0.00782 0.01203 3.23239 R11 2.07328 -0.00005 -0.00098 -0.00064 -0.00161 2.07167 R12 2.59812 0.00019 -0.00004 0.00025 0.00021 2.59833 R13 2.05347 0.00002 -0.00010 0.00003 -0.00007 2.05340 R14 2.65981 0.00003 0.00019 -0.00012 0.00008 2.65988 R15 2.05037 -0.00001 -0.00007 0.00000 -0.00007 2.05030 R16 2.69403 0.00027 0.00009 0.00018 0.00027 2.69430 R17 2.05716 -0.00002 -0.00005 -0.00002 -0.00007 2.05708 R18 2.85749 -0.00001 -0.00009 -0.00002 -0.00010 2.85738 R19 2.90426 -0.00003 0.00010 -0.00001 0.00010 2.90435 R20 2.07088 0.00001 -0.00023 0.00001 -0.00022 2.07066 R21 2.07962 0.00001 0.00002 0.00005 0.00007 2.07969 R22 2.07320 -0.00000 -0.00012 0.00000 -0.00012 2.07308 R23 2.06616 -0.00003 -0.00013 0.00001 -0.00013 2.06604 R24 2.26901 0.00017 0.00013 -0.00056 -0.00044 2.26857 R25 2.27136 0.00044 0.00002 -0.00058 -0.00056 2.27080 A1 1.96735 -0.00008 -0.00054 -0.00089 -0.00147 1.96588 A2 1.88506 0.00007 -0.00006 0.00028 0.00024 1.88530 A3 1.86248 -0.00000 0.00037 0.00039 0.00076 1.86324 A4 1.96132 -0.00001 0.00034 0.00026 0.00061 1.96193 A5 1.92758 0.00001 -0.00050 -0.00049 -0.00099 1.92659 A6 1.85385 0.00002 0.00046 0.00056 0.00102 1.85487 A7 2.04647 -0.00001 -0.00058 -0.00035 -0.00098 2.04549 A8 2.17799 0.00004 0.00058 0.00026 0.00086 2.17884 A9 2.05797 -0.00003 0.00013 0.00014 0.00029 2.05826 A10 2.04043 -0.00021 -0.00027 -0.00022 -0.00048 2.03995 A11 2.12936 0.00004 0.00047 0.00038 0.00081 2.13017 A12 2.11262 0.00017 -0.00002 -0.00000 -0.00001 2.11260 A13 2.05862 -0.00014 -0.00008 0.00035 0.00026 2.05887 A14 1.94855 0.00008 -0.00046 -0.00181 -0.00228 1.94627 A15 1.93889 -0.00012 0.00252 0.00209 0.00459 1.94348 A16 1.81215 0.00008 -0.00411 -0.00296 -0.00707 1.80508 A17 1.98223 0.00023 0.00214 0.00302 0.00515 1.98738 A18 1.68128 -0.00010 -0.00090 -0.00180 -0.00268 1.67860 A19 2.10031 0.00006 0.00028 -0.00017 0.00011 2.10042 A20 2.05923 -0.00007 -0.00094 0.00038 -0.00056 2.05867 A21 2.12288 0.00001 0.00061 -0.00023 0.00037 2.12326 A22 2.08080 -0.00000 -0.00030 0.00000 -0.00029 2.08050 A23 2.10991 -0.00005 0.00047 -0.00004 0.00043 2.11033 A24 2.09196 0.00005 -0.00017 0.00008 -0.00009 2.09187 A25 2.15833 -0.00010 0.00001 -0.00011 -0.00010 2.15823 A26 2.06533 0.00006 0.00007 0.00007 0.00014 2.06548 A27 2.05951 0.00003 -0.00009 0.00004 -0.00004 2.05947 A28 2.05451 0.00002 0.00005 -0.00006 -0.00001 2.05450 A29 2.11282 -0.00003 0.00015 0.00028 0.00042 2.11324 A30 2.11573 0.00001 -0.00021 -0.00022 -0.00043 2.11530 A31 1.94783 0.00007 0.00040 0.00060 0.00100 1.94882 A32 1.91032 -0.00005 0.00058 0.00010 0.00069 1.91101 A33 1.89416 -0.00003 -0.00097 -0.00047 -0.00144 1.89272 A34 1.93417 -0.00000 0.00053 -0.00002 0.00051 1.93468 A35 1.92284 -0.00000 -0.00065 -0.00019 -0.00085 1.92200 A36 1.85165 0.00001 0.00006 -0.00007 -0.00001 1.85165 A37 1.94561 0.00001 -0.00026 -0.00008 -0.00035 1.94526 A38 1.91485 -0.00001 0.00000 -0.00008 -0.00008 1.91477 A39 1.91807 -0.00001 0.00007 -0.00003 0.00004 1.91811 A40 1.90733 -0.00001 0.00030 0.00016 0.00046 1.90779 A41 1.91257 0.00001 -0.00014 -0.00002 -0.00015 1.91242 A42 1.86358 0.00001 0.00005 0.00005 0.00009 1.86367 A43 2.02235 0.00022 0.00056 -0.00045 0.00011 2.02245 A44 1.96477 0.00018 -0.00154 -0.00070 -0.00224 1.96254 A45 2.29605 -0.00040 0.00097 0.00115 0.00212 2.29817 D1 0.42693 0.00003 0.00840 0.00916 0.01755 0.44448 D2 -2.75755 0.00010 0.01183 0.01080 0.02262 -2.73493 D3 2.60430 0.00001 0.00842 0.00909 0.01751 2.62180 D4 -0.58019 0.00008 0.01186 0.01072 0.02258 -0.55761 D5 -1.69197 0.00007 0.00910 0.01006 0.01916 -1.67281 D6 1.40673 0.00014 0.01254 0.01169 0.02423 1.43096 D7 -0.92173 0.00002 -0.00292 -0.00322 -0.00614 -0.92787 D8 1.19346 0.00001 -0.00272 -0.00313 -0.00584 1.18762 D9 -3.04574 0.00001 -0.00262 -0.00313 -0.00575 -3.05149 D10 -3.05678 -0.00000 -0.00270 -0.00312 -0.00581 -3.06260 D11 -0.94159 -0.00001 -0.00249 -0.00302 -0.00552 -0.94710 D12 1.10240 -0.00001 -0.00240 -0.00303 -0.00542 1.09698 D13 1.15976 -0.00003 -0.00316 -0.00366 -0.00683 1.15293 D14 -3.00823 -0.00004 -0.00296 -0.00357 -0.00653 -3.01476 D15 -0.96424 -0.00004 -0.00286 -0.00357 -0.00644 -0.97068 D16 -3.10997 -0.00002 -0.00566 -0.00617 -0.01183 -3.12180 D17 0.07369 -0.00005 -0.01079 -0.01070 -0.02149 0.05220 D18 0.07148 -0.00008 -0.00886 -0.00769 -0.01655 0.05493 D19 -3.02804 -0.00011 -0.01400 -0.01222 -0.02622 -3.05426 D20 -3.05778 0.00003 -0.00221 -0.00241 -0.00462 -3.06240 D21 1.12910 -0.00004 0.00383 0.00290 0.00674 1.13584 D22 -0.72567 0.00010 0.00383 0.00489 0.00871 -0.71696 D23 0.04217 0.00006 0.00288 0.00208 0.00496 0.04713 D24 -2.05413 -0.00001 0.00892 0.00740 0.01632 -2.03781 D25 2.37428 0.00013 0.00892 0.00938 0.01830 2.39258 D26 3.05701 -0.00001 0.00573 0.00524 0.01097 3.06798 D27 -0.06815 -0.00000 0.00687 0.00526 0.01213 -0.05602 D28 -0.04080 -0.00003 0.00039 0.00052 0.00092 -0.03988 D29 3.11723 -0.00002 0.00154 0.00054 0.00208 3.11931 D30 -0.00501 -0.00004 -0.00426 -0.00374 -0.00801 -0.01301 D31 -3.10521 -0.00003 -0.00297 -0.00303 -0.00599 -3.11120 D32 2.16091 0.00004 -0.00821 -0.00828 -0.01649 2.14442 D33 -0.93929 0.00005 -0.00692 -0.00757 -0.01448 -0.95377 D34 -2.31807 0.00004 -0.01055 -0.01077 -0.02135 -2.33942 D35 0.86491 0.00006 -0.00926 -0.01006 -0.01933 0.84558 D36 0.18371 -0.00003 0.01020 0.00806 0.01827 0.20198 D37 -2.96406 0.00013 0.00947 0.00831 0.01779 -2.94627 D38 -2.05199 0.00004 0.01341 0.01083 0.02424 -2.02775 D39 1.08343 0.00020 0.01267 0.01108 0.02375 1.10718 D40 2.20291 -0.00019 0.01243 0.00895 0.02138 2.22429 D41 -0.94486 -0.00003 0.01170 0.00920 0.02089 -0.92396 D42 -0.03077 0.00001 0.00230 0.00271 0.00501 -0.02576 D43 -3.13753 0.00001 0.00215 0.00147 0.00362 -3.13391 D44 3.06789 -0.00001 0.00092 0.00199 0.00290 3.07079 D45 -0.03887 -0.00001 0.00077 0.00074 0.00151 -0.03736 D46 0.03320 0.00003 0.00121 0.00004 0.00125 0.03445 D47 -3.10331 0.00011 0.00096 0.00037 0.00133 -3.10198 D48 3.14033 0.00002 0.00136 0.00127 0.00263 -3.14022 D49 0.00382 0.00010 0.00112 0.00160 0.00272 0.00653 D50 0.00341 -0.00002 -0.00258 -0.00169 -0.00427 -0.00086 D51 3.12854 -0.00002 -0.00372 -0.00171 -0.00542 3.12312 D52 3.13994 -0.00010 -0.00234 -0.00202 -0.00435 3.13559 D53 -0.01811 -0.00011 -0.00348 -0.00203 -0.00551 -0.02362 D54 -0.43394 0.00002 -0.00102 0.00100 -0.00002 -0.43396 D55 -2.58147 0.00001 -0.00238 0.00054 -0.00183 -2.58330 D56 1.68820 0.00005 -0.00223 0.00083 -0.00140 1.68680 D57 2.72466 0.00003 0.00016 0.00102 0.00118 2.72584 D58 0.57714 0.00002 -0.00120 0.00056 -0.00063 0.57650 D59 -1.43638 0.00005 -0.00105 0.00084 -0.00020 -1.43658 D60 0.91973 0.00000 -0.00100 -0.00196 -0.00297 0.91676 D61 -1.19984 0.00001 -0.00104 -0.00192 -0.00295 -1.20279 D62 3.04692 0.00000 -0.00118 -0.00206 -0.00324 3.04367 D63 3.05361 -0.00002 0.00040 -0.00142 -0.00102 3.05259 D64 0.93404 -0.00001 0.00037 -0.00138 -0.00101 0.93303 D65 -1.10239 -0.00002 0.00022 -0.00152 -0.00130 -1.10369 D66 -1.18573 -0.00001 0.00040 -0.00164 -0.00124 -1.18697 D67 2.97789 -0.00000 0.00036 -0.00159 -0.00123 2.97666 D68 0.94146 -0.00001 0.00021 -0.00173 -0.00152 0.93994 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.073089 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-7.680290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037801 0.090859 -0.072093 2 6 0 -0.139574 0.079889 1.435276 3 6 0 1.149963 -0.017842 2.212962 4 6 0 1.041329 -0.053802 3.676639 5 6 0 2.279060 -0.046138 4.456904 6 6 0 3.499283 -0.021729 3.823642 7 6 0 3.543354 -0.035873 2.416853 8 6 0 2.381968 -0.033735 1.589823 9 6 0 2.494203 -0.025571 0.081954 10 6 0 1.234299 -0.601380 -0.583778 11 1 0 1.176705 -1.677969 -0.381020 12 1 0 1.308928 -0.488052 -1.668624 13 1 0 3.386020 -0.585327 -0.221348 14 1 0 2.657384 1.011106 -0.249457 15 1 0 4.517038 -0.054150 1.930465 16 1 0 4.422866 -0.023004 4.392991 17 1 0 2.199272 -0.101896 5.539148 18 7 0 0.243305 -1.468922 4.211819 19 8 0 0.078735 -2.322537 3.383929 20 8 0 -0.046357 -1.419474 5.376990 21 1 0 0.284629 0.652239 4.038218 22 8 0 -1.178042 0.181541 2.063187 23 1 0 -0.949161 -0.359807 -0.476115 24 1 0 -0.051511 1.147184 -0.383579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510840 0.000000 3 C 2.577610 1.509057 0.000000 4 C 3.903644 2.536950 1.468143 0.000000 5 C 5.089049 3.872455 2.512157 1.463164 0.000000 6 C 5.263115 4.353837 2.848439 2.462554 1.374976 7 C 4.362978 3.813247 2.402128 2.801341 2.400074 8 C 2.938157 2.528828 1.380721 2.480427 2.868954 9 C 2.539357 2.963003 2.519571 3.877293 4.380285 10 C 1.535986 2.535397 2.858214 4.299795 5.177673 11 H 2.167767 2.849840 3.079851 4.372739 5.223367 12 H 2.167424 3.472018 3.913193 5.369545 6.217598 13 H 3.493144 3.951801 3.353783 4.579782 4.837574 14 H 2.853478 3.395360 3.065055 4.377202 4.838463 15 H 4.977732 4.684785 3.379099 3.889688 3.375129 16 H 6.312487 5.438247 3.932486 3.456718 2.144883 17 H 6.043812 4.727051 3.488785 2.193646 1.086613 18 N 4.567694 3.202281 2.631176 1.710505 2.495732 19 O 4.216888 3.101057 2.798270 2.481819 3.342857 20 O 5.654528 4.218280 3.661534 2.437071 2.853100 21 H 4.160981 2.698674 2.128231 1.096279 2.154248 22 O 2.422353 1.217794 2.341324 2.753947 4.211090 23 H 1.094034 2.121833 3.428469 4.615307 5.903767 24 H 1.101379 2.110713 3.089151 4.372876 5.503258 6 7 8 9 10 6 C 0.000000 7 C 1.407550 0.000000 8 C 2.497696 1.425763 0.000000 9 C 3.874329 2.559800 1.512062 0.000000 10 C 4.989138 3.828227 2.522679 1.536917 0.000000 11 H 5.081012 4.015670 2.835558 2.163462 1.097029 12 H 5.931281 4.678487 3.460534 2.164091 1.093299 13 H 4.085635 2.699400 2.143062 1.095744 2.182090 14 H 4.285519 2.998385 2.133189 1.100527 2.176477 15 H 2.149650 1.088561 2.162169 2.740377 4.171002 16 H 1.084973 2.163060 3.467439 4.722794 5.938831 17 H 2.153930 3.399947 3.954136 5.465690 6.218591 18 N 3.584193 4.020679 3.675392 4.919917 4.973173 19 O 4.145746 4.262354 3.709760 4.691863 4.476652 20 O 4.115598 4.854153 4.707406 6.036127 6.151433 21 H 3.291546 3.704269 3.296062 4.581885 4.882241 22 O 5.001789 4.739613 3.597790 4.177747 3.665894 23 H 6.196035 5.353213 3.933299 3.504270 2.199419 24 H 5.628073 4.707982 3.348239 2.841256 2.179647 11 12 13 14 15 11 H 0.000000 12 H 1.758212 0.000000 13 H 2.469906 2.533452 0.000000 14 H 3.072596 2.465733 1.755077 0.000000 15 H 4.374652 4.840834 2.488303 3.056982 0.000000 16 H 6.005635 6.830524 4.762708 5.073326 2.464523 17 H 6.211122 7.272812 5.901304 5.912409 4.289161 18 N 4.691386 6.056176 5.505485 5.646353 5.046874 19 O 3.974400 5.514255 5.191730 5.564540 5.191981 20 O 5.892146 7.234986 6.619548 6.698869 5.879389 21 H 5.074972 5.909102 5.412402 4.913543 4.780678 22 O 3.869982 4.534290 5.161187 4.554887 5.701500 23 H 2.503178 2.556852 4.348512 3.864964 5.980333 24 H 3.080586 2.485182 3.852860 2.715625 5.260194 16 17 18 19 20 16 H 0.000000 17 H 2.502852 0.000000 18 N 4.426311 2.730636 0.000000 19 O 5.017722 3.751385 1.200476 0.000000 20 O 4.784594 2.608670 1.201655 2.191680 0.000000 21 H 4.207947 2.547031 2.128655 3.052831 2.488747 22 O 6.069596 4.854780 3.059555 3.097459 3.850358 23 H 7.258119 6.794301 4.962744 4.450710 6.016377 24 H 6.648685 6.457934 5.296094 5.123480 6.306498 21 22 23 24 21 H 0.000000 22 O 2.502341 0.000000 23 H 4.788076 2.606434 0.000000 24 H 4.462090 2.861504 1.756519 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431649 -1.350729 -0.274355 2 6 0 0.949124 -1.283909 -0.557717 3 6 0 0.268671 0.048588 -0.361028 4 6 0 -1.176683 0.099540 -0.613614 5 6 0 -1.842595 1.399630 -0.528893 6 6 0 -1.125639 2.527599 -0.206062 7 6 0 0.249200 2.411232 0.072280 8 6 0 0.968599 1.182331 0.001074 9 6 0 2.451854 1.125218 0.289215 10 6 0 2.890823 -0.280923 0.727608 11 1 0 2.473533 -0.498724 1.718519 12 1 0 3.978931 -0.309632 0.830075 13 1 0 2.704767 1.868673 1.053391 14 1 0 2.994948 1.425191 -0.619754 15 1 0 0.795276 3.306959 0.362863 16 1 0 -1.611352 3.495080 -0.133749 17 1 0 -2.917069 1.432841 -0.687410 18 7 0 -2.042967 -0.863846 0.503195 19 8 0 -1.417127 -1.263338 1.446526 20 8 0 -3.193537 -1.008840 0.188328 21 1 0 -1.446990 -0.480128 -1.503978 22 8 0 0.276468 -2.212999 -0.966799 23 1 0 2.666618 -2.365050 0.061579 24 1 0 2.945651 -1.218335 -1.239399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0160324 0.6769066 0.4696818 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.1736244580 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001832 0.000178 -0.000762 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098224880 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0093 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 -0.000294034 -0.000050456 -0.000004192 2 6 0.000171755 0.000183414 -0.000125798 3 6 0.000369353 0.000018418 -0.000093037 4 6 0.000270750 -0.000018820 0.000303636 5 6 -0.000125898 0.000083240 -0.000060829 6 6 0.000137901 -0.000059889 -0.000257214 7 6 0.000258633 0.000288414 0.000180501 8 6 -0.000423472 -0.000084515 -0.000028140 9 6 -0.000245202 0.000092130 -0.000014189 10 6 0.000164643 -0.000016741 0.000009724 11 1 0.000009889 -0.000025364 0.000027493 12 1 -0.000038995 0.000004577 -0.000012467 13 1 0.000029543 -0.000100186 0.000028136 14 1 0.000094981 -0.000003922 -0.000021631 15 1 -0.000002189 -0.000157192 -0.000002120 16 1 -0.000026956 0.000051262 0.000070052 17 1 0.000071011 -0.000026874 0.000055257 18 7 0.000190402 0.000008363 -0.000222482 19 8 -0.000124399 0.000126047 0.000219450 20 8 -0.000243894 -0.000221616 0.000056543 21 1 -0.000207475 -0.000010253 -0.000214671 22 8 -0.000165281 -0.000172328 0.000125157 23 1 0.000013353 0.000036470 -0.000055956 24 1 0.000115582 0.000055820 0.000036776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423472 RMS 0.000148531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351334 RMS 0.000086718 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.55D-05 DEPred=-7.68D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.2498D+00 3.0181D-01 Trust test= 2.02D+00 RLast= 1.01D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00071 0.00311 0.00569 0.00710 0.01116 Eigenvalues --- 0.01350 0.01645 0.01813 0.01871 0.02125 Eigenvalues --- 0.02135 0.02574 0.02960 0.03347 0.03522 Eigenvalues --- 0.04428 0.05039 0.05332 0.05613 0.06008 Eigenvalues --- 0.07518 0.07740 0.08091 0.08177 0.09105 Eigenvalues --- 0.09319 0.09618 0.10705 0.12270 0.15971 Eigenvalues --- 0.16030 0.16168 0.18994 0.19119 0.20200 Eigenvalues --- 0.21125 0.21960 0.22950 0.24184 0.25395 Eigenvalues --- 0.25968 0.26166 0.28565 0.28840 0.29297 Eigenvalues --- 0.29779 0.30776 0.31890 0.31911 0.31947 Eigenvalues --- 0.31994 0.32001 0.32051 0.33150 0.33312 Eigenvalues --- 0.33404 0.34717 0.35093 0.42882 0.48563 Eigenvalues --- 0.51722 0.53709 0.57572 0.74126 0.95170 Eigenvalues --- 1.03737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.77726533D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.30321 -2.00000 0.69679 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01558726 RMS(Int)= 0.00014910 Iteration 2 RMS(Cart)= 0.00018001 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85507 0.00001 -0.00024 -0.00020 -0.00047 2.85460 R2 2.90259 0.00008 0.00047 0.00022 0.00069 2.90329 R3 2.06742 -0.00001 -0.00029 -0.00011 -0.00039 2.06703 R4 2.08130 0.00004 0.00008 0.00008 0.00016 2.08146 R5 2.85171 0.00008 0.00057 -0.00023 0.00032 2.85202 R6 2.30130 0.00019 0.00008 0.00009 0.00018 2.30147 R7 2.77439 0.00003 -0.00097 -0.00104 -0.00200 2.77239 R8 2.60919 -0.00027 -0.00010 0.00001 -0.00009 2.60909 R9 2.76498 0.00002 -0.00035 -0.00102 -0.00136 2.76362 R10 3.23239 0.00017 0.01022 0.01076 0.02098 3.25337 R11 2.07167 0.00007 -0.00128 -0.00057 -0.00185 2.06981 R12 2.59833 0.00019 0.00033 0.00043 0.00077 2.59910 R13 2.05340 0.00005 -0.00000 0.00002 0.00001 2.05341 R14 2.65988 -0.00007 0.00003 -0.00034 -0.00031 2.65957 R15 2.05030 0.00001 -0.00005 0.00002 -0.00003 2.05027 R16 2.69430 0.00024 0.00044 0.00019 0.00062 2.69492 R17 2.05708 0.00000 -0.00007 -0.00001 -0.00008 2.05700 R18 2.85738 -0.00001 -0.00004 -0.00006 -0.00007 2.85731 R19 2.90435 -0.00007 0.00005 -0.00012 -0.00006 2.90430 R20 2.07066 0.00007 -0.00010 0.00009 -0.00001 2.07064 R21 2.07969 0.00002 0.00006 0.00001 0.00008 2.07977 R22 2.07308 0.00003 -0.00008 0.00002 -0.00005 2.07303 R23 2.06604 0.00001 -0.00011 0.00003 -0.00009 2.06595 R24 2.26857 -0.00022 -0.00041 -0.00086 -0.00127 2.26730 R25 2.27080 0.00010 -0.00038 -0.00094 -0.00133 2.26947 A1 1.96588 -0.00011 -0.00170 -0.00104 -0.00284 1.96304 A2 1.88530 0.00009 0.00060 0.00039 0.00103 1.88633 A3 1.86324 0.00002 0.00053 0.00045 0.00100 1.86424 A4 1.96193 -0.00001 0.00072 0.00015 0.00090 1.96284 A5 1.92659 0.00001 -0.00108 -0.00044 -0.00150 1.92510 A6 1.85487 0.00001 0.00111 0.00060 0.00169 1.85656 A7 2.04549 0.00004 -0.00096 -0.00036 -0.00145 2.04404 A8 2.17884 0.00001 0.00087 0.00024 0.00117 2.18001 A9 2.05826 -0.00006 0.00024 0.00017 0.00047 2.05872 A10 2.03995 -0.00018 -0.00068 -0.00000 -0.00066 2.03929 A11 2.13017 0.00002 0.00069 0.00023 0.00081 2.13098 A12 2.11260 0.00015 0.00022 -0.00012 0.00013 2.11273 A13 2.05887 -0.00009 0.00002 0.00065 0.00060 2.05947 A14 1.94627 -0.00013 -0.00197 -0.00253 -0.00452 1.94175 A15 1.94348 -0.00010 0.00296 0.00257 0.00546 1.94894 A16 1.80508 0.00025 -0.00556 -0.00264 -0.00821 1.79687 A17 1.98738 0.00015 0.00552 0.00308 0.00854 1.99592 A18 1.67860 -0.00006 -0.00273 -0.00266 -0.00535 1.67325 A19 2.10042 -0.00001 0.00009 -0.00039 -0.00028 2.10013 A20 2.05867 0.00008 -0.00035 0.00102 0.00066 2.05933 A21 2.12326 -0.00007 0.00017 -0.00065 -0.00050 2.12276 A22 2.08050 0.00004 -0.00014 0.00014 -0.00001 2.08049 A23 2.11033 -0.00009 0.00009 -0.00021 -0.00012 2.11021 A24 2.09187 0.00006 0.00007 0.00011 0.00018 2.09205 A25 2.15823 -0.00009 -0.00024 -0.00020 -0.00046 2.15777 A26 2.06548 0.00005 0.00021 0.00010 0.00033 2.06580 A27 2.05947 0.00004 0.00003 0.00009 0.00013 2.05960 A28 2.05450 -0.00000 -0.00009 -0.00009 -0.00017 2.05433 A29 2.11324 -0.00001 0.00043 0.00049 0.00088 2.11413 A30 2.11530 0.00002 -0.00036 -0.00039 -0.00072 2.11458 A31 1.94882 0.00005 0.00108 0.00060 0.00165 1.95048 A32 1.91101 -0.00005 0.00020 -0.00014 0.00007 1.91108 A33 1.89272 -0.00000 -0.00106 -0.00019 -0.00125 1.89148 A34 1.93468 -0.00001 0.00023 -0.00024 0.00000 1.93468 A35 1.92200 0.00001 -0.00047 0.00011 -0.00035 1.92164 A36 1.85165 0.00000 -0.00008 -0.00017 -0.00026 1.85139 A37 1.94526 0.00001 -0.00031 0.00010 -0.00025 1.94501 A38 1.91477 -0.00001 -0.00012 -0.00013 -0.00024 1.91453 A39 1.91811 -0.00002 0.00001 -0.00001 0.00001 1.91812 A40 1.90779 -0.00001 0.00038 0.00004 0.00043 1.90821 A41 1.91242 0.00001 -0.00007 0.00002 -0.00003 1.91239 A42 1.86367 0.00001 0.00014 -0.00003 0.00011 1.86378 A43 2.02245 -0.00002 0.00019 -0.00105 -0.00087 2.02159 A44 1.96254 0.00035 -0.00163 -0.00086 -0.00249 1.96004 A45 2.29817 -0.00033 0.00145 0.00192 0.00337 2.30154 D1 0.44448 0.00002 0.01697 0.00920 0.02616 0.47065 D2 -2.73493 0.00007 0.02172 0.01064 0.03236 -2.70258 D3 2.62180 -0.00000 0.01717 0.00897 0.02613 2.64793 D4 -0.55761 0.00005 0.02192 0.01041 0.03232 -0.52529 D5 -1.67281 0.00006 0.01899 0.01007 0.02907 -1.64374 D6 1.43096 0.00011 0.02374 0.01151 0.03526 1.46622 D7 -0.92787 0.00002 -0.00638 -0.00332 -0.00968 -0.93755 D8 1.18762 0.00001 -0.00619 -0.00328 -0.00947 1.17815 D9 -3.05149 0.00000 -0.00609 -0.00340 -0.00947 -3.06096 D10 -3.06260 -0.00001 -0.00643 -0.00317 -0.00958 -3.07218 D11 -0.94710 -0.00002 -0.00624 -0.00314 -0.00938 -0.95648 D12 1.09698 -0.00002 -0.00614 -0.00325 -0.00938 1.08760 D13 1.15293 -0.00003 -0.00757 -0.00373 -0.01129 1.14164 D14 -3.01476 -0.00004 -0.00738 -0.00369 -0.01109 -3.02585 D15 -0.97068 -0.00004 -0.00728 -0.00381 -0.01109 -0.98177 D16 -3.12180 -0.00001 -0.01105 -0.00630 -0.01734 -3.13914 D17 0.05220 -0.00003 -0.01928 -0.00995 -0.02923 0.02297 D18 0.05493 -0.00006 -0.01548 -0.00763 -0.02311 0.03181 D19 -3.05426 -0.00007 -0.02371 -0.01129 -0.03500 -3.08926 D20 -3.06240 0.00004 -0.00241 -0.00160 -0.00401 -3.06641 D21 1.13584 -0.00013 0.00678 0.00361 0.01039 1.14623 D22 -0.71696 0.00007 0.00952 0.00677 0.01630 -0.70066 D23 0.04713 0.00005 0.00574 0.00202 0.00776 0.05489 D24 -2.03781 -0.00011 0.01493 0.00724 0.02216 -2.01565 D25 2.39258 0.00008 0.01767 0.01039 0.02806 2.42064 D26 3.06798 -0.00003 0.00803 0.00400 0.01205 3.08002 D27 -0.05602 -0.00003 0.00911 0.00363 0.01275 -0.04327 D28 -0.03988 -0.00004 -0.00051 0.00019 -0.00032 -0.04020 D29 3.11931 -0.00004 0.00056 -0.00018 0.00038 3.11969 D30 -0.01301 -0.00003 -0.00730 -0.00365 -0.01094 -0.02395 D31 -3.11120 -0.00001 -0.00487 -0.00319 -0.00805 -3.11925 D32 2.14442 -0.00006 -0.01428 -0.00863 -0.02290 2.12152 D33 -0.95377 -0.00004 -0.01185 -0.00817 -0.02000 -0.97377 D34 -2.33942 0.00005 -0.01831 -0.01197 -0.03032 -2.36974 D35 0.84558 0.00007 -0.01588 -0.01151 -0.02742 0.81816 D36 0.20198 -0.00002 0.01477 0.00496 0.01975 0.22172 D37 -2.94627 0.00013 0.01516 0.00532 0.02049 -2.92578 D38 -2.02775 0.00000 0.01974 0.00751 0.02724 -2.00052 D39 1.10718 0.00015 0.02013 0.00787 0.02799 1.13517 D40 2.22429 -0.00020 0.01612 0.00574 0.02185 2.24614 D41 -0.92396 -0.00005 0.01651 0.00610 0.02260 -0.90136 D42 -0.02576 0.00000 0.00358 0.00298 0.00655 -0.01921 D43 -3.13391 0.00000 0.00286 0.00167 0.00454 -3.12938 D44 3.07079 -0.00001 0.00104 0.00255 0.00357 3.07436 D45 -0.03736 -0.00001 0.00032 0.00124 0.00156 -0.03580 D46 0.03445 0.00001 0.00201 -0.00068 0.00133 0.03578 D47 -3.10198 0.00008 0.00296 -0.00060 0.00237 -3.09961 D48 -3.14022 0.00001 0.00272 0.00061 0.00332 -3.13691 D49 0.00653 0.00008 0.00367 0.00069 0.00435 0.01089 D50 -0.00086 0.00000 -0.00357 -0.00094 -0.00451 -0.00537 D51 3.12312 0.00001 -0.00464 -0.00056 -0.00519 3.11792 D52 3.13559 -0.00006 -0.00452 -0.00102 -0.00554 3.13005 D53 -0.02362 -0.00006 -0.00559 -0.00064 -0.00622 -0.02985 D54 -0.43396 0.00003 0.00204 0.00260 0.00464 -0.42932 D55 -2.58330 0.00004 0.00086 0.00260 0.00346 -2.57984 D56 1.68680 0.00007 0.00142 0.00299 0.00441 1.69121 D57 2.72584 0.00003 0.00314 0.00221 0.00536 2.73120 D58 0.57650 0.00004 0.00196 0.00221 0.00418 0.58068 D59 -1.43658 0.00007 0.00253 0.00260 0.00513 -1.43145 D60 0.91676 0.00001 -0.00332 -0.00268 -0.00601 0.91075 D61 -1.20279 0.00002 -0.00322 -0.00262 -0.00583 -1.20862 D62 3.04367 0.00001 -0.00356 -0.00262 -0.00619 3.03749 D63 3.05259 -0.00002 -0.00213 -0.00262 -0.00476 3.04783 D64 0.93303 -0.00002 -0.00203 -0.00255 -0.00458 0.92845 D65 -1.10369 -0.00003 -0.00237 -0.00256 -0.00493 -1.10862 D66 -1.18697 -0.00002 -0.00238 -0.00291 -0.00529 -1.19226 D67 2.97666 -0.00001 -0.00227 -0.00284 -0.00511 2.97155 D68 0.93994 -0.00003 -0.00261 -0.00285 -0.00546 0.93447 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.094019 0.001800 NO RMS Displacement 0.015603 0.001200 NO Predicted change in Energy=-8.273648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037321 0.103911 -0.071890 2 6 0 -0.142341 0.075562 1.434781 3 6 0 1.147985 -0.011633 2.212737 4 6 0 1.038888 -0.041982 3.675446 5 6 0 2.275209 -0.029261 4.456530 6 6 0 3.496372 -0.018348 3.823821 7 6 0 3.541288 -0.043179 2.417374 8 6 0 2.379886 -0.037139 1.589819 9 6 0 2.493653 -0.034268 0.082084 10 6 0 1.229246 -0.597709 -0.585622 11 1 0 1.162218 -1.674328 -0.386102 12 1 0 1.305056 -0.481680 -1.670054 13 1 0 3.380252 -0.603499 -0.218847 14 1 0 2.668187 1.000169 -0.250676 15 1 0 4.514896 -0.074352 1.931586 16 1 0 4.419442 -0.020234 4.393967 17 1 0 2.194857 -0.073164 5.539285 18 7 0 0.257371 -1.478603 4.213303 19 8 0 0.128487 -2.342767 3.391024 20 8 0 -0.055237 -1.421114 5.371430 21 1 0 0.268467 0.647057 4.037873 22 8 0 -1.183510 0.149219 2.062309 23 1 0 -0.952392 -0.330965 -0.484176 24 1 0 -0.035066 1.163918 -0.371216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510592 0.000000 3 C 2.576397 1.509225 0.000000 4 C 3.901542 2.535685 1.467085 0.000000 5 C 5.086464 3.871241 2.511086 1.462445 0.000000 6 C 5.261036 4.353914 2.847904 2.462073 1.375383 7 C 4.361709 3.814277 2.402242 2.800849 2.400273 8 C 2.936675 2.529499 1.380673 2.479544 2.868632 9 C 2.539415 2.964846 2.520122 3.876680 4.379900 10 C 1.536354 2.533095 2.860228 4.301368 5.180779 11 H 2.167892 2.842464 3.085243 4.379033 5.234127 12 H 2.167723 3.470659 3.914292 5.370153 6.219398 13 H 3.493112 3.950224 3.353494 4.578515 4.838390 14 H 2.855699 3.405103 3.066457 4.376656 4.834454 15 H 4.976783 4.686059 3.379211 3.889052 3.375437 16 H 6.310469 5.438366 3.931954 3.456138 2.145164 17 H 6.041462 4.725629 3.487929 2.193430 1.086620 18 N 4.577561 3.208642 2.635803 1.721609 2.496282 19 O 4.243288 3.122267 2.803912 2.490650 3.331070 20 O 5.652942 4.212462 3.662201 2.444479 2.864485 21 H 4.156762 2.696565 2.130387 1.095298 2.158633 22 O 2.422933 1.217888 2.341874 2.752784 4.210331 23 H 1.093825 2.122226 3.433206 4.620732 5.909231 24 H 1.101461 2.111315 3.075442 4.356953 5.483446 6 7 8 9 10 6 C 0.000000 7 C 1.407384 0.000000 8 C 2.497531 1.426092 0.000000 9 C 3.873796 2.559530 1.512024 0.000000 10 C 4.991865 3.830278 2.524036 1.536888 0.000000 11 H 5.090580 4.022449 2.840311 2.163727 1.097000 12 H 5.932892 4.679752 3.461163 2.164007 1.093253 13 H 4.086448 2.699917 2.143075 1.095738 2.182060 14 H 4.280747 2.994890 2.132263 1.100569 2.176225 15 H 2.149670 1.088519 2.162512 2.740016 4.172018 16 H 1.084955 2.163008 3.467466 4.722414 5.941981 17 H 2.154011 3.400016 3.953962 5.465513 6.222704 18 N 3.574237 4.008730 3.669544 4.914675 4.974957 19 O 4.114959 4.228866 3.691755 4.676779 4.480024 20 O 4.120288 4.853879 4.705931 6.033022 6.149338 21 H 3.302719 3.716693 3.304419 4.589545 4.883570 22 O 5.003229 4.742025 3.599412 4.180488 3.659349 23 H 6.200652 5.356769 3.935971 3.504841 2.200225 24 H 5.609559 4.692933 3.334695 2.834704 2.178941 11 12 13 14 15 11 H 0.000000 12 H 1.758222 0.000000 13 H 2.468668 2.535208 0.000000 14 H 3.072331 2.463460 1.754937 0.000000 15 H 4.378590 4.841570 2.488328 3.054046 0.000000 16 H 6.016194 6.832619 4.764260 5.067625 2.464825 17 H 6.224170 7.275521 5.902754 5.907600 4.289298 18 N 4.691650 6.058497 5.492007 5.646543 5.030375 19 O 3.972668 5.519282 5.160445 5.557632 5.149393 20 O 5.890288 7.232941 6.612282 6.699830 5.876428 21 H 5.075351 5.910076 5.419111 4.926966 4.794689 22 O 3.849998 4.530069 5.157342 4.572699 5.704288 23 H 2.507154 2.554427 4.349308 3.864587 5.982725 24 H 3.080479 2.488152 3.848555 2.710889 5.247701 16 17 18 19 20 16 H 0.000000 17 H 2.502665 0.000000 18 N 4.413877 2.736300 0.000000 19 O 4.981199 3.746466 1.199805 0.000000 20 O 4.789639 2.628320 1.200953 2.192078 0.000000 21 H 4.219321 2.546358 2.132916 3.062198 2.482033 22 O 6.071113 4.853059 3.058221 3.113971 3.832653 23 H 7.262881 6.801009 4.984667 4.498091 6.023407 24 H 6.629617 6.437154 5.299646 5.145682 6.297680 21 22 23 24 21 H 0.000000 22 O 2.501786 0.000000 23 H 4.784972 2.601649 0.000000 24 H 4.449646 2.875862 1.757533 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.438979 -1.341710 -0.288751 2 6 0 0.953460 -1.285675 -0.557044 3 6 0 0.270513 0.047153 -0.370190 4 6 0 -1.172750 0.094074 -0.629284 5 6 0 -1.842752 1.391572 -0.549640 6 6 0 -1.132820 2.520274 -0.212435 7 6 0 0.239741 2.407128 0.077399 8 6 0 0.964389 1.181161 0.002392 9 6 0 2.446500 1.129187 0.297117 10 6 0 2.893633 -0.278311 0.722612 11 1 0 2.478673 -0.507625 1.711870 12 1 0 3.981963 -0.301960 0.823519 13 1 0 2.691818 1.866499 1.069665 14 1 0 2.991103 1.442012 -0.606653 15 1 0 0.779558 3.302181 0.381293 16 1 0 -1.622601 3.485643 -0.139604 17 1 0 -2.915366 1.423011 -0.720675 18 7 0 -2.042608 -0.859980 0.509604 19 8 0 -1.421267 -1.224317 1.469149 20 8 0 -3.185640 -1.030281 0.182858 21 1 0 -1.445701 -0.502182 -1.506584 22 8 0 0.278684 -2.224155 -0.940686 23 1 0 2.687844 -2.357296 0.032350 24 1 0 2.943392 -1.189519 -1.256026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167912 0.6761093 0.4704115 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.0759854968 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002092 0.000227 -0.001087 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098239362 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0093 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 -0.000197394 0.000016681 0.000031171 2 6 0.000155659 0.000024726 -0.000071488 3 6 0.000095576 -0.000100045 -0.000049825 4 6 0.000430983 -0.000093010 0.000091807 5 6 -0.000235708 0.000111365 -0.000022683 6 6 0.000054130 -0.000099723 -0.000268694 7 6 0.000120210 0.000147502 0.000179170 8 6 -0.000288468 0.000014702 0.000009681 9 6 -0.000231493 0.000079326 -0.000001271 10 6 0.000135880 0.000013280 0.000076365 11 1 0.000009611 -0.000043071 0.000017207 12 1 -0.000036352 0.000010029 -0.000042210 13 1 0.000039042 -0.000111495 0.000012239 14 1 0.000094620 -0.000007268 -0.000033015 15 1 0.000014159 -0.000018311 -0.000002785 16 1 -0.000013468 0.000030700 0.000066514 17 1 0.000110863 0.000009286 0.000065905 18 7 -0.000080074 -0.000254526 -0.000066762 19 8 -0.000010852 0.000340088 0.000252379 20 8 -0.000076254 -0.000155712 -0.000180980 21 1 -0.000120152 0.000110937 -0.000064653 22 8 -0.000039497 -0.000071612 0.000055556 23 1 -0.000001528 -0.000002756 -0.000059948 24 1 0.000070506 0.000048906 0.000006320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430983 RMS 0.000123965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416021 RMS 0.000077332 Search for a local minimum. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -1.45D-05 DEPred=-8.27D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.2498D+00 4.1194D-01 Trust test= 1.75D+00 RLast= 1.37D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00053 0.00297 0.00488 0.00671 0.01100 Eigenvalues --- 0.01420 0.01652 0.01803 0.01846 0.02126 Eigenvalues --- 0.02161 0.02615 0.02942 0.03353 0.03511 Eigenvalues --- 0.04439 0.05038 0.05250 0.05607 0.06018 Eigenvalues --- 0.07472 0.07547 0.08058 0.08168 0.09123 Eigenvalues --- 0.09332 0.09603 0.10687 0.12265 0.15969 Eigenvalues --- 0.16009 0.16112 0.19077 0.19527 0.20020 Eigenvalues --- 0.21102 0.22065 0.23240 0.24270 0.25401 Eigenvalues --- 0.25872 0.26015 0.28434 0.28867 0.29321 Eigenvalues --- 0.29800 0.30753 0.31563 0.31891 0.31912 Eigenvalues --- 0.31970 0.32013 0.32024 0.32781 0.33316 Eigenvalues --- 0.33439 0.34711 0.35473 0.40941 0.48222 Eigenvalues --- 0.51308 0.54055 0.56896 0.73129 0.99822 Eigenvalues --- 1.03632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.89608482D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73928 -0.63672 -0.45575 0.35318 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01078302 RMS(Int)= 0.00006742 Iteration 2 RMS(Cart)= 0.00007947 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85460 -0.00001 -0.00036 -0.00004 -0.00042 2.85419 R2 2.90329 0.00004 0.00051 0.00001 0.00051 2.90380 R3 2.06703 0.00003 -0.00028 0.00006 -0.00022 2.06681 R4 2.08146 0.00005 0.00014 0.00001 0.00015 2.08161 R5 2.85202 -0.00002 0.00019 -0.00014 0.00004 2.85207 R6 2.30147 0.00006 0.00018 -0.00004 0.00013 2.30161 R7 2.77239 -0.00001 -0.00127 -0.00024 -0.00151 2.77088 R8 2.60909 -0.00022 -0.00019 0.00000 -0.00019 2.60891 R9 2.76362 -0.00007 -0.00102 -0.00043 -0.00145 2.76217 R10 3.25337 0.00014 0.01399 0.00176 0.01574 3.26911 R11 2.06981 0.00013 -0.00112 0.00020 -0.00092 2.06889 R12 2.59910 0.00009 0.00062 0.00002 0.00065 2.59975 R13 2.05341 0.00006 0.00005 0.00003 0.00008 2.05349 R14 2.65957 -0.00012 -0.00026 -0.00018 -0.00044 2.65913 R15 2.05027 0.00002 -0.00001 0.00003 0.00002 2.05028 R16 2.69492 0.00012 0.00053 -0.00001 0.00051 2.69543 R17 2.05700 0.00001 -0.00005 0.00003 -0.00003 2.05698 R18 2.85731 -0.00001 -0.00002 -0.00001 -0.00000 2.85731 R19 2.90430 -0.00008 -0.00007 -0.00010 -0.00016 2.90414 R20 2.07064 0.00009 0.00006 0.00011 0.00017 2.07081 R21 2.07977 0.00002 0.00005 0.00000 0.00006 2.07983 R22 2.07303 0.00004 -0.00002 0.00006 0.00004 2.07307 R23 2.06595 0.00004 -0.00005 0.00007 0.00002 2.06597 R24 2.26730 -0.00042 -0.00090 -0.00031 -0.00121 2.26609 R25 2.26947 -0.00016 -0.00086 -0.00031 -0.00117 2.26830 A1 1.96304 -0.00011 -0.00214 -0.00020 -0.00243 1.96061 A2 1.88633 0.00008 0.00093 0.00010 0.00107 1.88740 A3 1.86424 0.00003 0.00059 0.00022 0.00082 1.86506 A4 1.96284 -0.00001 0.00069 -0.00022 0.00050 1.96334 A5 1.92510 0.00001 -0.00111 0.00005 -0.00104 1.92406 A6 1.85656 0.00001 0.00125 0.00008 0.00132 1.85788 A7 2.04404 0.00006 -0.00102 0.00005 -0.00107 2.04297 A8 2.18001 0.00000 0.00082 0.00000 0.00087 2.18088 A9 2.05872 -0.00007 0.00031 -0.00008 0.00028 2.05900 A10 2.03929 -0.00005 -0.00056 0.00030 -0.00023 2.03906 A11 2.13098 -0.00000 0.00050 -0.00009 0.00033 2.13130 A12 2.11273 0.00006 0.00022 -0.00023 0.00000 2.11273 A13 2.05947 0.00001 0.00031 0.00047 0.00073 2.06020 A14 1.94175 -0.00025 -0.00307 -0.00087 -0.00395 1.93780 A15 1.94894 -0.00004 0.00297 0.00041 0.00332 1.95227 A16 1.79687 0.00026 -0.00494 0.00056 -0.00438 1.79249 A17 1.99592 0.00001 0.00623 -0.00083 0.00536 2.00128 A18 1.67325 0.00001 -0.00384 0.00017 -0.00364 1.66961 A19 2.10013 -0.00006 -0.00023 -0.00027 -0.00049 2.09965 A20 2.05933 0.00015 0.00063 0.00064 0.00126 2.06059 A21 2.12276 -0.00009 -0.00049 -0.00031 -0.00081 2.12196 A22 2.08049 0.00005 0.00009 0.00010 0.00018 2.08067 A23 2.11021 -0.00009 -0.00028 -0.00014 -0.00042 2.10980 A24 2.09205 0.00004 0.00022 0.00007 0.00029 2.09235 A25 2.15777 -0.00004 -0.00041 0.00003 -0.00039 2.15738 A26 2.06580 0.00002 0.00027 -0.00004 0.00024 2.06604 A27 2.05960 0.00002 0.00013 0.00001 0.00015 2.05975 A28 2.05433 -0.00001 -0.00017 -0.00001 -0.00018 2.05415 A29 2.11413 0.00001 0.00064 0.00019 0.00080 2.11493 A30 2.11458 0.00000 -0.00048 -0.00017 -0.00062 2.11396 A31 1.95048 0.00002 0.00121 0.00011 0.00129 1.95177 A32 1.91108 -0.00003 -0.00023 -0.00028 -0.00050 1.91058 A33 1.89148 0.00001 -0.00066 0.00026 -0.00039 1.89109 A34 1.93468 -0.00001 -0.00017 -0.00030 -0.00045 1.93423 A35 1.92164 0.00001 -0.00003 0.00029 0.00027 1.92191 A36 1.85139 -0.00000 -0.00022 -0.00008 -0.00031 1.85108 A37 1.94501 0.00000 -0.00015 0.00023 0.00004 1.94505 A38 1.91453 -0.00000 -0.00020 -0.00006 -0.00024 1.91429 A39 1.91812 -0.00002 -0.00001 -0.00008 -0.00008 1.91804 A40 1.90821 -0.00000 0.00025 -0.00009 0.00016 1.90838 A41 1.91239 0.00001 0.00002 0.00007 0.00011 1.91250 A42 1.86378 0.00000 0.00010 -0.00009 0.00001 1.86378 A43 2.02159 -0.00017 -0.00061 -0.00062 -0.00123 2.02036 A44 1.96004 0.00029 -0.00142 0.00012 -0.00130 1.95874 A45 2.30154 -0.00012 0.00204 0.00050 0.00253 2.30407 D1 0.47065 0.00002 0.01815 0.00060 0.01874 0.48938 D2 -2.70258 0.00003 0.02231 -0.00031 0.02199 -2.68059 D3 2.64793 -0.00001 0.01825 0.00025 0.01849 2.66643 D4 -0.52529 0.00000 0.02241 -0.00065 0.02175 -0.50354 D5 -1.64374 0.00005 0.02042 0.00051 0.02094 -1.62280 D6 1.46622 0.00006 0.02458 -0.00040 0.02419 1.49041 D7 -0.93755 0.00000 -0.00696 -0.00022 -0.00716 -0.94471 D8 1.17815 -0.00000 -0.00688 -0.00022 -0.00710 1.17105 D9 -3.06096 -0.00001 -0.00688 -0.00041 -0.00728 -3.06824 D10 -3.07218 -0.00001 -0.00710 -0.00004 -0.00712 -3.07930 D11 -0.95648 -0.00001 -0.00702 -0.00004 -0.00706 -0.96354 D12 1.08760 -0.00002 -0.00702 -0.00023 -0.00724 1.08036 D13 1.14164 -0.00002 -0.00838 -0.00004 -0.00841 1.13323 D14 -3.02585 -0.00002 -0.00830 -0.00004 -0.00834 -3.03419 D15 -0.98177 -0.00003 -0.00830 -0.00023 -0.00853 -0.99030 D16 -3.13914 -0.00001 -0.01182 -0.00100 -0.01282 3.13122 D17 0.02297 -0.00001 -0.01939 0.00006 -0.01933 0.00364 D18 0.03181 -0.00003 -0.01570 -0.00016 -0.01586 0.01596 D19 -3.08926 -0.00002 -0.02326 0.00090 -0.02237 -3.11163 D20 -3.06641 0.00002 -0.00161 -0.00029 -0.00190 -3.06831 D21 1.14623 -0.00013 0.00736 -0.00067 0.00668 1.15291 D22 -0.70066 0.00001 0.01201 -0.00063 0.01139 -0.68928 D23 0.05489 0.00002 0.00588 -0.00133 0.00454 0.05943 D24 -2.01565 -0.00013 0.01484 -0.00172 0.01312 -2.00253 D25 2.42064 0.00001 0.01950 -0.00167 0.01783 2.43847 D26 3.08002 -0.00003 0.00686 -0.00079 0.00607 3.08610 D27 -0.04327 -0.00004 0.00727 -0.00132 0.00596 -0.03731 D28 -0.04020 -0.00003 -0.00101 0.00030 -0.00071 -0.04091 D29 3.11969 -0.00003 -0.00060 -0.00022 -0.00082 3.11887 D30 -0.02395 0.00000 -0.00732 0.00105 -0.00626 -0.03022 D31 -3.11925 0.00001 -0.00507 -0.00030 -0.00536 -3.12461 D32 2.12152 -0.00011 -0.01497 0.00065 -0.01431 2.10721 D33 -0.97377 -0.00010 -0.01272 -0.00070 -0.01341 -0.98718 D34 -2.36974 0.00004 -0.01979 0.00085 -0.01897 -2.38871 D35 0.81816 0.00005 -0.01753 -0.00051 -0.01807 0.80009 D36 0.22172 0.00000 0.01189 0.00062 0.01251 0.23424 D37 -2.92578 0.00009 0.01291 0.00048 0.01340 -2.91238 D38 -2.00052 -0.00004 0.01662 0.00019 0.01680 -1.98372 D39 1.13517 0.00005 0.01764 0.00005 0.01769 1.15285 D40 2.24614 -0.00011 0.01240 0.00088 0.01328 2.25942 D41 -0.90136 -0.00003 0.01342 0.00075 0.01417 -0.88720 D42 -0.01921 -0.00001 0.00386 0.00024 0.00409 -0.01512 D43 -3.12938 -0.00001 0.00278 -0.00095 0.00183 -3.12755 D44 3.07436 -0.00001 0.00155 0.00167 0.00322 3.07758 D45 -0.03580 -0.00002 0.00048 0.00048 0.00095 -0.03485 D46 0.03578 -0.00001 0.00131 -0.00139 -0.00008 0.03570 D47 -3.09961 0.00002 0.00251 -0.00187 0.00064 -3.09897 D48 -3.13691 -0.00000 0.00236 -0.00021 0.00214 -3.13476 D49 0.01089 0.00002 0.00356 -0.00069 0.00287 0.01376 D50 -0.00537 0.00003 -0.00276 0.00111 -0.00165 -0.00702 D51 3.11792 0.00003 -0.00316 0.00164 -0.00152 3.11640 D52 3.13005 0.00000 -0.00396 0.00159 -0.00237 3.12768 D53 -0.02985 0.00001 -0.00436 0.00212 -0.00224 -0.03209 D54 -0.42932 0.00003 0.00447 0.00172 0.00620 -0.42312 D55 -2.57984 0.00005 0.00402 0.00222 0.00625 -2.57359 D56 1.69121 0.00007 0.00477 0.00233 0.00709 1.69831 D57 2.73120 0.00003 0.00490 0.00117 0.00608 2.73728 D58 0.58068 0.00005 0.00444 0.00168 0.00612 0.58681 D59 -1.43145 0.00006 0.00519 0.00178 0.00697 -1.42448 D60 0.91075 0.00002 -0.00447 -0.00089 -0.00537 0.90538 D61 -1.20862 0.00002 -0.00429 -0.00091 -0.00520 -1.21382 D62 3.03749 0.00001 -0.00457 -0.00079 -0.00536 3.03212 D63 3.04783 -0.00002 -0.00403 -0.00139 -0.00542 3.04240 D64 0.92845 -0.00002 -0.00385 -0.00140 -0.00525 0.92320 D65 -1.10862 -0.00003 -0.00412 -0.00129 -0.00542 -1.11404 D66 -1.19226 -0.00002 -0.00442 -0.00149 -0.00591 -1.19817 D67 2.97155 -0.00002 -0.00424 -0.00151 -0.00574 2.96581 D68 0.93447 -0.00003 -0.00452 -0.00139 -0.00591 0.92857 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.060234 0.001800 NO RMS Displacement 0.010790 0.001200 NO Predicted change in Energy=-3.839877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036925 0.113568 -0.071247 2 6 0 -0.144014 0.072206 1.434755 3 6 0 1.146739 -0.008417 2.212759 4 6 0 1.037700 -0.034755 3.674750 5 6 0 2.272764 -0.018115 4.456316 6 6 0 3.494455 -0.014724 3.823793 7 6 0 3.539943 -0.046024 2.417726 8 6 0 2.378423 -0.039323 1.589877 9 6 0 2.493280 -0.041667 0.082225 10 6 0 1.225251 -0.595334 -0.586597 11 1 0 1.150919 -1.671912 -0.389328 12 1 0 1.301677 -0.477532 -1.670806 13 1 0 3.375128 -0.619820 -0.215973 14 1 0 2.678202 0.990259 -0.252809 15 1 0 4.513511 -0.083721 1.932354 16 1 0 4.417107 -0.015491 4.394632 17 1 0 2.192838 -0.053897 5.539444 18 7 0 0.266071 -1.486275 4.213612 19 8 0 0.160362 -2.355371 3.394168 20 8 0 -0.061900 -1.425040 5.366647 21 1 0 0.258242 0.643031 4.037607 22 8 0 -1.186603 0.127273 2.061968 23 1 0 -0.954670 -0.309403 -0.489624 24 1 0 -0.022606 1.176094 -0.361462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510371 0.000000 3 C 2.575387 1.509249 0.000000 4 C 3.899911 2.534850 1.466288 0.000000 5 C 5.084371 3.870246 2.510294 1.461680 0.000000 6 C 5.259129 4.353563 2.847322 2.461353 1.375726 7 C 4.360555 3.814675 2.402260 2.800260 2.400493 8 C 2.935407 2.529662 1.380573 2.478760 2.868464 9 C 2.539604 2.966079 2.520606 3.876209 4.379709 10 C 1.536625 2.531079 2.861298 4.302150 5.182802 11 H 2.167968 2.836561 3.088379 4.382902 5.241550 12 H 2.167912 3.469401 3.914862 5.370354 6.220586 13 H 3.492980 3.948184 3.352353 4.576417 4.838133 14 H 2.858927 3.414029 3.069488 4.378084 4.832913 15 H 4.975923 4.686625 3.379268 3.888394 3.375742 16 H 6.308655 5.438050 3.931403 3.455285 2.145231 17 H 6.039845 4.724960 3.487581 2.193580 1.086662 18 N 4.583811 3.212332 2.638760 1.729940 2.498243 19 O 4.259540 3.134497 2.806574 2.496739 3.324630 20 O 5.651427 4.208119 3.662600 2.450413 2.873812 21 H 4.153328 2.694900 2.131638 1.094812 2.161187 22 O 2.423335 1.217958 2.342143 2.752242 4.209662 23 H 1.093710 2.122740 3.436479 4.624606 5.912994 24 H 1.101541 2.111801 3.065460 4.345274 5.468623 6 7 8 9 10 6 C 0.000000 7 C 1.407151 0.000000 8 C 2.497302 1.426362 0.000000 9 C 3.873295 2.559314 1.512023 0.000000 10 C 4.993790 3.832166 2.525073 1.536804 0.000000 11 H 5.097923 4.028709 2.844180 2.163791 1.097023 12 H 5.934061 4.681039 3.461713 2.164027 1.093265 13 H 4.086575 2.700514 2.142776 1.095828 2.181727 14 H 4.277259 2.991360 2.131994 1.100598 2.176371 15 H 2.149600 1.088504 2.162837 2.739723 4.173670 16 H 1.084963 2.162986 3.467485 4.722145 5.944477 17 H 2.153879 3.399982 3.953951 5.465496 6.225572 18 N 3.569297 4.002221 3.666018 4.910775 4.975521 19 O 4.096264 4.208098 3.679583 4.665265 4.480871 20 O 4.125172 4.855007 4.705250 6.030570 6.147055 21 H 3.309294 3.724026 3.309404 4.594480 4.883842 22 O 5.003648 4.743082 3.600005 4.182040 3.654326 23 H 6.203799 5.359440 3.937865 3.505289 2.200731 24 H 5.595009 4.680728 3.324139 2.830103 2.178484 11 12 13 14 15 11 H 0.000000 12 H 1.758254 0.000000 13 H 2.466587 2.536924 0.000000 14 H 3.072195 2.461696 1.754827 0.000000 15 H 4.384015 4.842905 2.489705 3.049054 0.000000 16 H 6.024781 6.834393 4.765356 5.063006 2.465109 17 H 6.233290 7.277454 5.902787 5.905593 4.289232 18 N 4.690893 6.059407 5.480712 5.648054 5.021160 19 O 3.970284 5.521126 5.136143 5.552765 5.123202 20 O 5.887540 7.230688 6.605087 6.702246 5.876043 21 H 5.074799 5.910194 5.422426 4.938060 4.802871 22 O 3.835353 4.526691 5.153305 4.586900 5.705490 23 H 2.509979 2.552364 4.349528 3.865613 5.984808 24 H 3.080434 2.490499 3.845916 2.709373 5.236897 16 17 18 19 20 16 H 0.000000 17 H 2.501888 0.000000 18 N 4.407616 2.742621 0.000000 19 O 4.959420 3.745657 1.199163 0.000000 20 O 4.795116 2.644567 1.200335 2.192166 0.000000 21 H 4.225787 2.546347 2.136582 3.068225 2.479063 22 O 6.071513 4.852450 3.056692 3.122914 3.820410 23 H 7.266246 6.806008 4.999567 4.529141 6.028067 24 H 6.614481 6.421975 5.301212 5.158437 6.291159 21 22 23 24 21 H 0.000000 22 O 2.501345 0.000000 23 H 4.782688 2.599058 0.000000 24 H 4.440140 2.885815 1.758372 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.443078 -1.335827 -0.299974 2 6 0 0.955547 -1.286544 -0.556966 3 6 0 0.271386 0.046441 -0.375562 4 6 0 -1.170271 0.091707 -0.639335 5 6 0 -1.842424 1.387427 -0.563009 6 6 0 -1.136398 2.516302 -0.216902 7 6 0 0.234538 2.404811 0.080052 8 6 0 0.961842 1.180183 0.003756 9 6 0 2.442793 1.130747 0.304678 10 6 0 2.894938 -0.278329 0.719211 11 1 0 2.481391 -0.516727 1.706938 12 1 0 3.983419 -0.299195 0.819216 13 1 0 2.681460 1.861843 1.085303 14 1 0 2.989921 1.454912 -0.593589 15 1 0 0.770827 3.299408 0.391391 16 1 0 -1.628439 3.480582 -0.144764 17 1 0 -2.913683 1.418979 -0.742575 18 7 0 -2.042466 -0.857800 0.514098 19 8 0 -1.423237 -1.199817 1.482381 20 8 0 -3.180336 -1.044766 0.180785 21 1 0 -1.444866 -0.514941 -1.508352 22 8 0 0.279202 -2.230507 -0.924270 23 1 0 2.701681 -2.352480 0.009445 24 1 0 2.940348 -1.168573 -1.268550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0169755 0.6757580 0.4709284 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.0237063038 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.26D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001161 0.000121 -0.000599 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098245438 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0093 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 -0.000087949 0.000047808 0.000033801 2 6 0.000061984 -0.000026411 -0.000021362 3 6 -0.000043184 -0.000115790 -0.000019518 4 6 0.000303815 -0.000058985 -0.000027978 5 6 -0.000190088 0.000090916 0.000016246 6 6 0.000014138 -0.000070610 -0.000164910 7 6 0.000017102 0.000029183 0.000103784 8 6 -0.000121984 0.000033477 0.000018629 9 6 -0.000130213 0.000035965 0.000001051 10 6 0.000079634 0.000015828 0.000076426 11 1 0.000005038 -0.000031492 0.000005013 12 1 -0.000018497 0.000009358 -0.000034746 13 1 0.000024943 -0.000074000 0.000000541 14 1 0.000059817 -0.000008084 -0.000023738 15 1 0.000015801 0.000059235 -0.000005103 16 1 -0.000000440 -0.000003993 0.000034630 17 1 0.000072180 0.000015779 0.000041243 18 7 -0.000172422 -0.000256011 0.000031998 19 8 0.000040235 0.000266973 0.000146220 20 8 0.000040471 -0.000051304 -0.000204800 21 1 -0.000026623 0.000103502 0.000035454 22 8 0.000034200 -0.000014839 -0.000000125 23 1 -0.000003948 -0.000018621 -0.000036017 24 1 0.000025991 0.000022117 -0.000006740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303815 RMS 0.000086861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296298 RMS 0.000051645 Search for a local minimum. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.08D-06 DEPred=-3.84D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.2498D+00 2.7906D-01 Trust test= 1.58D+00 RLast= 9.30D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00044 0.00279 0.00405 0.00650 0.01085 Eigenvalues --- 0.01437 0.01633 0.01801 0.01816 0.02104 Eigenvalues --- 0.02177 0.02607 0.03032 0.03360 0.03522 Eigenvalues --- 0.04432 0.05036 0.05267 0.05609 0.06029 Eigenvalues --- 0.07515 0.07614 0.08051 0.08167 0.09207 Eigenvalues --- 0.09340 0.09567 0.10687 0.12261 0.15952 Eigenvalues --- 0.15981 0.16080 0.18787 0.19109 0.20121 Eigenvalues --- 0.20910 0.21963 0.22227 0.24201 0.25140 Eigenvalues --- 0.25407 0.26023 0.28339 0.28864 0.29526 Eigenvalues --- 0.29809 0.30711 0.31496 0.31891 0.31913 Eigenvalues --- 0.31969 0.32020 0.32044 0.32493 0.33315 Eigenvalues --- 0.33431 0.34710 0.35359 0.40439 0.48198 Eigenvalues --- 0.51067 0.54284 0.56544 0.72125 0.97511 Eigenvalues --- 1.02463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.00183540D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55304 -1.92753 -0.34499 1.29277 -0.57329 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00653024 RMS(Int)= 0.00002849 Iteration 2 RMS(Cart)= 0.00002701 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 -0.00001 -0.00035 0.00001 -0.00031 2.85388 R2 2.90380 0.00002 0.00030 0.00005 0.00035 2.90415 R3 2.06681 0.00002 -0.00005 0.00002 -0.00004 2.06678 R4 2.08161 0.00002 0.00012 -0.00004 0.00008 2.08169 R5 2.85207 -0.00004 -0.00031 0.00009 -0.00021 2.85186 R6 2.30161 -0.00003 0.00007 -0.00006 0.00001 2.30162 R7 2.77088 -0.00001 -0.00123 0.00004 -0.00120 2.76968 R8 2.60891 -0.00010 -0.00013 0.00002 -0.00011 2.60879 R9 2.76217 -0.00008 -0.00155 0.00007 -0.00148 2.76069 R10 3.26911 0.00007 0.01242 -0.00032 0.01210 3.28121 R11 2.06889 0.00009 -0.00025 -0.00004 -0.00029 2.06861 R12 2.59975 0.00003 0.00052 0.00007 0.00058 2.60033 R13 2.05349 0.00004 0.00010 0.00001 0.00010 2.05360 R14 2.65913 -0.00009 -0.00056 0.00004 -0.00052 2.65861 R15 2.05028 0.00002 0.00006 0.00000 0.00006 2.05034 R16 2.69543 0.00003 0.00029 -0.00003 0.00027 2.69570 R17 2.05698 0.00001 0.00002 0.00001 0.00003 2.05700 R18 2.85731 -0.00001 0.00002 -0.00001 -0.00001 2.85730 R19 2.90414 -0.00006 -0.00023 -0.00004 -0.00028 2.90386 R20 2.07081 0.00006 0.00028 0.00000 0.00028 2.07109 R21 2.07983 0.00001 0.00003 0.00001 0.00004 2.07987 R22 2.07307 0.00003 0.00011 0.00000 0.00012 2.07319 R23 2.06597 0.00003 0.00011 0.00001 0.00012 2.06609 R24 2.26609 -0.00030 -0.00122 0.00002 -0.00121 2.26488 R25 2.26830 -0.00021 -0.00120 0.00001 -0.00119 2.26711 A1 1.96061 -0.00006 -0.00183 0.00003 -0.00172 1.95889 A2 1.88740 0.00004 0.00087 -0.00007 0.00077 1.88816 A3 1.86506 0.00003 0.00073 0.00007 0.00079 1.86585 A4 1.96334 -0.00001 0.00006 -0.00015 -0.00012 1.96322 A5 1.92406 0.00000 -0.00051 0.00010 -0.00042 1.92364 A6 1.85788 0.00000 0.00086 0.00003 0.00090 1.85878 A7 2.04297 0.00004 -0.00067 -0.00002 -0.00059 2.04238 A8 2.18088 0.00000 0.00051 0.00003 0.00050 2.18138 A9 2.05900 -0.00004 0.00015 0.00001 0.00012 2.05912 A10 2.03906 0.00002 0.00027 0.00006 0.00032 2.03938 A11 2.13130 -0.00001 -0.00008 0.00003 0.00003 2.13133 A12 2.11273 -0.00001 -0.00023 -0.00009 -0.00033 2.11241 A13 2.06020 0.00005 0.00098 0.00005 0.00108 2.06128 A14 1.93780 -0.00019 -0.00362 -0.00009 -0.00370 1.93410 A15 1.95227 0.00001 0.00230 0.00044 0.00278 1.95505 A16 1.79249 0.00015 -0.00165 -0.00024 -0.00188 1.79061 A17 2.00128 -0.00006 0.00241 -0.00033 0.00210 2.00338 A18 1.66961 0.00003 -0.00236 0.00011 -0.00228 1.66733 A19 2.09965 -0.00006 -0.00069 0.00000 -0.00068 2.09896 A20 2.06059 0.00011 0.00179 -0.00025 0.00155 2.06214 A21 2.12196 -0.00005 -0.00107 0.00023 -0.00084 2.12112 A22 2.08067 0.00003 0.00030 -0.00008 0.00022 2.08090 A23 2.10980 -0.00004 -0.00052 0.00012 -0.00041 2.10938 A24 2.09235 0.00002 0.00030 -0.00005 0.00025 2.09259 A25 2.15738 -0.00000 -0.00027 0.00006 -0.00020 2.15718 A26 2.06604 -0.00000 0.00012 0.00000 0.00012 2.06616 A27 2.05975 0.00001 0.00015 -0.00006 0.00008 2.05983 A28 2.05415 -0.00000 -0.00014 0.00005 -0.00009 2.05405 A29 2.11493 0.00002 0.00071 0.00002 0.00076 2.11569 A30 2.11396 -0.00001 -0.00055 -0.00008 -0.00065 2.11331 A31 1.95177 -0.00000 0.00086 0.00000 0.00087 1.95264 A32 1.91058 -0.00001 -0.00073 0.00002 -0.00071 1.90987 A33 1.89109 0.00001 0.00023 0.00000 0.00023 1.89131 A34 1.93423 -0.00001 -0.00072 -0.00006 -0.00079 1.93344 A35 1.92191 0.00001 0.00064 0.00002 0.00066 1.92257 A36 1.85108 -0.00000 -0.00032 0.00001 -0.00031 1.85077 A37 1.94505 0.00001 0.00029 0.00012 0.00044 1.94549 A38 1.91429 -0.00000 -0.00022 -0.00002 -0.00025 1.91404 A39 1.91804 -0.00001 -0.00012 -0.00003 -0.00017 1.91788 A40 1.90838 -0.00000 -0.00005 0.00001 -0.00004 1.90833 A41 1.91250 0.00000 0.00020 -0.00008 0.00011 1.91261 A42 1.86378 0.00000 -0.00011 -0.00001 -0.00012 1.86367 A43 2.02036 -0.00015 -0.00170 0.00020 -0.00150 2.01886 A44 1.95874 0.00012 -0.00054 -0.00025 -0.00078 1.95796 A45 2.30407 0.00002 0.00224 0.00005 0.00229 2.30636 D1 0.48938 0.00001 0.01153 -0.00029 0.01125 0.50063 D2 -2.68059 0.00001 0.01214 0.00043 0.01258 -2.66800 D3 2.66643 -0.00002 0.01099 -0.00051 0.01048 2.67691 D4 -0.50354 -0.00002 0.01160 0.00021 0.01181 -0.49173 D5 -1.62280 0.00002 0.01277 -0.00048 0.01228 -1.61053 D6 1.49041 0.00002 0.01338 0.00024 0.01361 1.50403 D7 -0.94471 -0.00001 -0.00442 0.00019 -0.00425 -0.94896 D8 1.17105 -0.00000 -0.00444 0.00027 -0.00418 1.16687 D9 -3.06824 -0.00001 -0.00478 0.00022 -0.00456 -3.07280 D10 -3.07930 -0.00001 -0.00423 0.00037 -0.00388 -3.08318 D11 -0.96354 -0.00000 -0.00426 0.00045 -0.00381 -0.96735 D12 1.08036 -0.00001 -0.00459 0.00041 -0.00419 1.07616 D13 1.13323 -0.00001 -0.00501 0.00037 -0.00465 1.12858 D14 -3.03419 -0.00000 -0.00504 0.00045 -0.00458 -3.03878 D15 -0.99030 -0.00001 -0.00537 0.00040 -0.00497 -0.99526 D16 3.13122 -0.00001 -0.00850 0.00020 -0.00830 3.12292 D17 0.00364 -0.00000 -0.01080 0.00031 -0.01049 -0.00685 D18 0.01596 -0.00001 -0.00907 -0.00047 -0.00955 0.00641 D19 -3.11163 -0.00000 -0.01137 -0.00036 -0.01173 -3.12336 D20 -3.06831 0.00001 -0.00109 0.00010 -0.00100 -3.06931 D21 1.15291 -0.00007 0.00328 0.00046 0.00374 1.15665 D22 -0.68928 -0.00002 0.00682 0.00015 0.00697 -0.68230 D23 0.05943 -0.00000 0.00118 -0.00001 0.00116 0.06059 D24 -2.00253 -0.00008 0.00555 0.00034 0.00590 -1.99663 D25 2.43847 -0.00003 0.00909 0.00003 0.00913 2.44760 D26 3.08610 -0.00003 0.00218 -0.00044 0.00173 3.08783 D27 -0.03731 -0.00003 0.00127 -0.00029 0.00097 -0.03635 D28 -0.04091 -0.00002 -0.00023 -0.00031 -0.00054 -0.04145 D29 3.11887 -0.00002 -0.00114 -0.00017 -0.00131 3.11756 D30 -0.03022 0.00001 -0.00245 0.00013 -0.00232 -0.03254 D31 -3.12461 0.00002 -0.00342 0.00052 -0.00291 -3.12752 D32 2.10721 -0.00009 -0.00771 -0.00014 -0.00787 2.09934 D33 -0.98718 -0.00008 -0.00869 0.00025 -0.00847 -0.99564 D34 -2.38871 0.00001 -0.01057 -0.00024 -0.01078 -2.39948 D35 0.80009 0.00001 -0.01155 0.00015 -0.01137 0.78872 D36 0.23424 0.00001 0.00634 0.00006 0.00639 0.24062 D37 -2.91238 0.00002 0.00694 -0.00023 0.00670 -2.90568 D38 -1.98372 -0.00004 0.00820 0.00021 0.00840 -1.97531 D39 1.15285 -0.00002 0.00880 -0.00009 0.00872 1.16157 D40 2.25942 -0.00002 0.00672 0.00058 0.00731 2.26672 D41 -0.88720 -0.00000 0.00732 0.00028 0.00762 -0.87958 D42 -0.01512 -0.00001 0.00273 0.00009 0.00283 -0.01229 D43 -3.12755 -0.00001 0.00006 0.00035 0.00042 -3.12713 D44 3.07758 -0.00001 0.00383 -0.00032 0.00351 3.08109 D45 -0.03485 -0.00001 0.00116 -0.00007 0.00109 -0.03375 D46 0.03570 -0.00002 -0.00185 -0.00046 -0.00230 0.03339 D47 -3.09897 -0.00002 -0.00186 -0.00070 -0.00256 -3.10153 D48 -3.13476 -0.00001 0.00078 -0.00071 0.00007 -3.13469 D49 0.01376 -0.00002 0.00077 -0.00095 -0.00018 0.01358 D50 -0.00702 0.00003 0.00056 0.00057 0.00113 -0.00589 D51 3.11640 0.00003 0.00149 0.00042 0.00191 3.11831 D52 3.12768 0.00003 0.00058 0.00080 0.00138 3.12905 D53 -0.03209 0.00004 0.00150 0.00066 0.00216 -0.02993 D54 -0.42312 0.00002 0.00621 0.00023 0.00643 -0.41670 D55 -2.57359 0.00004 0.00705 0.00029 0.00734 -2.56625 D56 1.69831 0.00004 0.00770 0.00026 0.00796 1.70627 D57 2.73728 0.00002 0.00526 0.00038 0.00563 2.74290 D58 0.58681 0.00003 0.00610 0.00044 0.00654 0.59335 D59 -1.42448 0.00004 0.00675 0.00041 0.00716 -1.41732 D60 0.90538 0.00001 -0.00440 -0.00016 -0.00455 0.90083 D61 -1.21382 0.00001 -0.00428 -0.00022 -0.00450 -1.21832 D62 3.03212 0.00000 -0.00423 -0.00017 -0.00440 3.02772 D63 3.04240 -0.00001 -0.00525 -0.00018 -0.00542 3.03698 D64 0.92320 -0.00001 -0.00513 -0.00024 -0.00537 0.91783 D65 -1.11404 -0.00002 -0.00508 -0.00019 -0.00526 -1.11931 D66 -1.19817 -0.00001 -0.00569 -0.00018 -0.00587 -1.20404 D67 2.96581 -0.00002 -0.00557 -0.00024 -0.00582 2.95999 D68 0.92857 -0.00002 -0.00551 -0.00020 -0.00571 0.92285 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.031398 0.001800 NO RMS Displacement 0.006533 0.001200 NO Predicted change in Energy=-4.840144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036715 0.119674 -0.070512 2 6 0 -0.144926 0.070235 1.435000 3 6 0 1.145914 -0.007054 2.212985 4 6 0 1.037567 -0.030464 3.674439 5 6 0 2.271459 -0.011903 4.456344 6 6 0 3.493417 -0.012175 3.823657 7 6 0 3.539112 -0.045600 2.417920 8 6 0 2.377437 -0.040214 1.590032 9 6 0 2.493189 -0.047309 0.082470 10 6 0 1.222580 -0.594046 -0.586817 11 1 0 1.143290 -1.670599 -0.391014 12 1 0 1.299296 -0.475211 -1.670956 13 1 0 3.371088 -0.633113 -0.212977 14 1 0 2.686775 0.982157 -0.255292 15 1 0 4.512718 -0.083736 1.932624 16 1 0 4.415869 -0.011944 4.394881 17 1 0 2.192429 -0.042711 5.539746 18 7 0 0.270052 -1.491909 4.212939 19 8 0 0.176977 -2.361779 3.393717 20 8 0 -0.065836 -1.429909 5.362993 21 1 0 0.253382 0.640901 4.038587 22 8 0 -1.188156 0.115014 2.061975 23 1 0 -0.955945 -0.296271 -0.492609 24 1 0 -0.015081 1.183577 -0.355348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510206 0.000000 3 C 2.574690 1.509139 0.000000 4 C 3.898882 2.534465 1.465652 0.000000 5 C 5.083051 3.869649 2.509888 1.460894 0.000000 6 C 5.257734 4.353161 2.846939 2.460447 1.376035 7 C 4.359605 3.814667 2.402266 2.799429 2.400677 8 C 2.934468 2.529535 1.380513 2.477923 2.868410 9 C 2.540020 2.966952 2.521083 3.875740 4.379634 10 C 1.536812 2.529641 2.861699 4.302343 5.183870 11 H 2.167997 2.832725 3.090015 4.385103 5.246038 12 H 2.168002 3.468466 3.915060 5.370247 6.221219 13 H 3.492865 3.946249 3.350916 4.573895 4.837112 14 H 2.862764 3.421581 3.073302 4.380420 4.833235 15 H 4.975065 4.686681 3.379326 3.887600 3.376027 16 H 6.307342 5.437692 3.931068 3.454317 2.145291 17 H 6.039077 4.724926 3.487665 2.193907 1.086718 18 N 4.586858 3.213945 2.640407 1.736342 2.501059 19 O 4.266633 3.139249 2.806723 2.500889 3.322341 20 O 5.650224 4.205450 3.662705 2.455027 2.880227 21 H 4.152171 2.694990 2.132905 1.094660 2.161784 22 O 2.423498 1.217963 2.342134 2.752280 4.209282 23 H 1.093691 2.123148 3.438269 4.626990 5.915162 24 H 1.101584 2.112282 3.059713 4.338335 5.459837 6 7 8 9 10 6 C 0.000000 7 C 1.406877 0.000000 8 C 2.497054 1.426505 0.000000 9 C 3.872747 2.558962 1.512016 0.000000 10 C 4.994753 3.833479 2.525687 1.536657 0.000000 11 H 5.102638 4.033695 2.847072 2.163674 1.097084 12 H 5.934589 4.681907 3.462031 2.164021 1.093328 13 H 4.085945 2.700931 2.142362 1.095976 2.181140 14 H 4.275184 2.988115 2.132172 1.100618 2.176738 15 H 2.149442 1.088519 2.163027 2.739141 4.175285 16 H 1.084995 2.162916 3.467446 4.721740 5.945859 17 H 2.153709 3.399906 3.954046 5.465559 6.227307 18 N 3.568086 4.000082 3.664442 4.908155 4.975050 19 O 4.087084 4.197715 3.672188 4.656819 4.479153 20 O 4.128899 4.856482 4.704898 6.028608 6.144828 21 H 3.312179 3.727448 3.312242 4.597959 4.884546 22 O 5.003682 4.743371 3.600039 4.182953 3.651097 23 H 6.205456 5.360929 3.938832 3.505599 2.200799 24 H 5.586006 4.672706 3.317576 2.828106 2.178376 11 12 13 14 15 11 H 0.000000 12 H 1.758279 0.000000 13 H 2.463972 2.538299 0.000000 14 H 3.072114 2.460310 1.754758 0.000000 15 H 4.389815 4.844082 2.491734 3.042561 0.000000 16 H 6.030397 6.835351 4.765477 5.059853 2.465206 17 H 6.238961 7.278666 5.901834 5.905693 4.289143 18 N 4.689441 6.059146 5.471992 5.650367 5.018267 19 O 3.966822 5.519932 5.118483 5.549438 5.111058 20 O 5.884599 7.228518 6.598392 6.705226 5.877309 21 H 5.075069 5.910882 5.423929 4.947247 4.806466 22 O 3.826383 4.524440 5.149934 4.597473 5.705804 23 H 2.511152 2.550810 4.349123 3.867829 5.986084 24 H 3.080489 2.491984 3.845357 2.711200 5.228944 16 17 18 19 20 16 H 0.000000 17 H 2.501070 0.000000 18 N 4.405814 2.748841 0.000000 19 O 4.948965 3.747741 1.198525 0.000000 20 O 4.799328 2.656186 1.199703 2.192119 0.000000 21 H 4.228410 2.545724 2.139989 3.072097 2.478751 22 O 6.071546 4.852642 3.055359 3.125960 3.813542 23 H 7.268066 6.809249 5.007475 4.544598 6.030382 24 H 6.605094 6.413191 5.301771 5.163518 6.287472 21 22 23 24 21 H 0.000000 22 O 2.502316 0.000000 23 H 4.782520 2.597879 0.000000 24 H 4.435452 2.891606 1.758981 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444813 -1.332453 -0.307522 2 6 0 0.956150 -1.286700 -0.557543 3 6 0 0.271485 0.046193 -0.378293 4 6 0 -1.168918 0.091666 -0.645329 5 6 0 -1.842214 1.385973 -0.570134 6 6 0 -1.137853 2.514679 -0.218893 7 6 0 0.232292 2.403885 0.080655 8 6 0 0.960416 1.179555 0.004697 9 6 0 2.440279 1.131093 0.311043 10 6 0 2.895051 -0.279401 0.717249 11 1 0 2.482299 -0.524171 1.703817 12 1 0 3.983659 -0.298996 0.816824 13 1 0 2.673451 1.856669 1.098655 14 1 0 2.990370 1.464403 -0.582078 15 1 0 0.767524 3.298571 0.393605 16 1 0 -1.630920 3.478494 -0.147073 17 1 0 -2.912617 1.418596 -0.754876 18 7 0 -2.042242 -0.857504 0.517109 19 8 0 -1.422693 -1.187754 1.488477 20 8 0 -3.177283 -1.053003 0.181326 21 1 0 -1.445457 -0.519919 -1.510066 22 8 0 0.278898 -2.233294 -0.916323 23 1 0 2.709046 -2.349834 -0.005401 24 1 0 2.937962 -1.155809 -1.276588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167479 0.6757439 0.4712681 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.0029471685 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000435 0.000014 -0.000291 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.098248028 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0093 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 0.000008061 0.000011834 -0.000001241 2 6 -0.000022913 -0.000024846 0.000012260 3 6 0.000016974 0.000018854 -0.000016514 4 6 -0.000040457 0.000003671 0.000003457 5 6 0.000034109 0.000001361 -0.000014912 6 6 -0.000004362 -0.000010965 0.000017645 7 6 0.000003624 -0.000001241 0.000003733 8 6 -0.000003443 -0.000020623 0.000004550 9 6 -0.000000359 -0.000006894 -0.000007509 10 6 0.000003360 0.000000317 0.000004915 11 1 -0.000003303 0.000004356 -0.000001098 12 1 -0.000000353 -0.000000671 0.000002779 13 1 -0.000002624 -0.000003541 0.000002258 14 1 0.000006992 -0.000005954 -0.000000181 15 1 -0.000000642 0.000031041 -0.000002046 16 1 0.000000315 -0.000009804 -0.000004731 17 1 -0.000009740 0.000001707 -0.000004877 18 7 0.000000574 0.000031084 0.000016784 19 8 -0.000000126 -0.000031286 -0.000030051 20 8 0.000005005 0.000007954 0.000013248 21 1 0.000009678 -0.000005560 0.000005565 22 8 -0.000002894 0.000008417 -0.000006640 23 1 0.000003737 0.000004954 0.000005024 24 1 -0.000001213 -0.000004167 -0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040457 RMS 0.000012726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043861 RMS 0.000007077 Search for a local minimum. Step number 23 out of a maximum of 144 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.59D-06 DEPred=-4.84D-07 R= 5.35D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 2.2498D+00 1.6871D-01 Trust test= 5.35D+00 RLast= 5.62D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00042 0.00287 0.00361 0.00621 0.01057 Eigenvalues --- 0.01362 0.01617 0.01729 0.01817 0.01973 Eigenvalues --- 0.02160 0.02483 0.03007 0.03339 0.03548 Eigenvalues --- 0.04411 0.05036 0.05441 0.05618 0.06030 Eigenvalues --- 0.07505 0.07808 0.08057 0.08168 0.08717 Eigenvalues --- 0.09339 0.09455 0.10692 0.12258 0.15970 Eigenvalues --- 0.16013 0.16074 0.16969 0.19043 0.20110 Eigenvalues --- 0.20723 0.21411 0.22251 0.24081 0.25323 Eigenvalues --- 0.25387 0.25982 0.28284 0.28837 0.29429 Eigenvalues --- 0.29794 0.30661 0.31234 0.31890 0.31915 Eigenvalues --- 0.31943 0.32007 0.32015 0.32349 0.33312 Eigenvalues --- 0.33410 0.34705 0.34978 0.40609 0.48308 Eigenvalues --- 0.51096 0.53903 0.56606 0.72172 0.92977 Eigenvalues --- 1.02572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.29159182D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93525 0.43713 -0.56620 0.17971 0.01411 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066680 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85388 0.00000 -0.00004 -0.00000 -0.00004 2.85384 R2 2.90415 0.00000 0.00003 -0.00001 0.00002 2.90417 R3 2.06678 -0.00001 0.00000 -0.00002 -0.00002 2.06675 R4 2.08169 -0.00000 0.00002 -0.00002 -0.00000 2.08169 R5 2.85186 0.00001 -0.00004 0.00006 0.00002 2.85188 R6 2.30162 -0.00000 0.00001 -0.00002 -0.00000 2.30161 R7 2.76968 0.00001 -0.00008 0.00008 -0.00000 2.76968 R8 2.60879 0.00000 -0.00005 0.00003 -0.00002 2.60878 R9 2.76069 0.00001 -0.00018 0.00016 -0.00002 2.76067 R10 3.28121 -0.00001 0.00084 -0.00053 0.00031 3.28152 R11 2.06861 -0.00001 0.00006 -0.00007 -0.00001 2.06859 R12 2.60033 -0.00001 0.00005 -0.00006 -0.00001 2.60032 R13 2.05360 -0.00000 0.00002 -0.00002 -0.00000 2.05360 R14 2.65861 -0.00000 -0.00007 0.00004 -0.00003 2.65858 R15 2.05034 -0.00000 0.00001 -0.00001 -0.00000 2.05034 R16 2.69570 0.00000 0.00005 -0.00002 0.00003 2.69574 R17 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R18 2.85730 -0.00000 0.00002 0.00000 0.00001 2.85731 R19 2.90386 -0.00001 -0.00003 0.00000 -0.00003 2.90383 R20 2.07109 -0.00000 0.00005 -0.00003 0.00002 2.07112 R21 2.07987 -0.00000 0.00000 -0.00001 -0.00001 2.07986 R22 2.07319 -0.00000 0.00002 -0.00002 -0.00000 2.07318 R23 2.06609 -0.00000 0.00002 -0.00002 -0.00000 2.06609 R24 2.26488 0.00004 -0.00012 0.00012 -0.00000 2.26488 R25 2.26711 0.00001 -0.00009 0.00008 -0.00002 2.26709 A1 1.95889 0.00000 -0.00022 0.00004 -0.00016 1.95873 A2 1.88816 -0.00001 0.00015 -0.00009 0.00005 1.88821 A3 1.86585 0.00000 0.00005 0.00003 0.00007 1.86592 A4 1.96322 0.00000 0.00001 0.00000 0.00001 1.96323 A5 1.92364 -0.00000 -0.00005 0.00004 -0.00002 1.92362 A6 1.85878 -0.00000 0.00009 -0.00003 0.00006 1.85884 A7 2.04238 -0.00001 -0.00006 -0.00010 -0.00013 2.04226 A8 2.18138 -0.00000 0.00005 0.00002 0.00006 2.18144 A9 2.05912 0.00002 0.00000 0.00007 0.00006 2.05918 A10 2.03938 0.00000 0.00003 -0.00003 -0.00001 2.03938 A11 2.13133 0.00001 -0.00005 0.00004 0.00002 2.13136 A12 2.11241 -0.00001 -0.00000 -0.00001 -0.00002 2.11239 A13 2.06128 -0.00001 0.00008 -0.00010 -0.00000 2.06127 A14 1.93410 0.00001 -0.00032 0.00021 -0.00011 1.93400 A15 1.95505 0.00001 -0.00007 0.00015 0.00010 1.95515 A16 1.79061 -0.00001 0.00018 -0.00023 -0.00004 1.79057 A17 2.00338 -0.00000 0.00013 -0.00009 0.00006 2.00344 A18 1.66733 -0.00000 -0.00014 0.00009 -0.00006 1.66727 A19 2.09896 0.00001 -0.00008 0.00011 0.00002 2.09898 A20 2.06214 -0.00002 0.00025 -0.00026 -0.00001 2.06213 A21 2.12112 0.00000 -0.00016 0.00014 -0.00001 2.12111 A22 2.08090 -0.00001 0.00006 -0.00007 -0.00001 2.08089 A23 2.10938 0.00001 -0.00011 0.00012 0.00000 2.10939 A24 2.09259 -0.00000 0.00006 -0.00005 0.00001 2.09260 A25 2.15718 0.00000 -0.00004 0.00004 -0.00000 2.15718 A26 2.06616 0.00000 0.00002 0.00000 0.00001 2.06618 A27 2.05983 -0.00000 0.00003 -0.00003 -0.00001 2.05981 A28 2.05405 0.00001 -0.00003 0.00004 0.00001 2.05406 A29 2.11569 0.00000 0.00007 0.00001 0.00009 2.11577 A30 2.11331 -0.00001 -0.00004 -0.00005 -0.00010 2.11321 A31 1.95264 -0.00000 0.00009 -0.00001 0.00008 1.95273 A32 1.90987 -0.00000 -0.00016 0.00006 -0.00010 1.90976 A33 1.89131 0.00000 0.00010 -0.00006 0.00004 1.89135 A34 1.93344 0.00000 -0.00013 0.00005 -0.00008 1.93336 A35 1.92257 0.00000 0.00014 -0.00004 0.00009 1.92267 A36 1.85077 -0.00000 -0.00005 0.00000 -0.00004 1.85073 A37 1.94549 0.00000 0.00004 0.00001 0.00005 1.94554 A38 1.91404 -0.00000 -0.00003 -0.00002 -0.00005 1.91399 A39 1.91788 0.00000 -0.00002 0.00002 -0.00000 1.91787 A40 1.90833 0.00000 -0.00002 0.00004 0.00001 1.90835 A41 1.91261 -0.00000 0.00004 -0.00004 -0.00000 1.91261 A42 1.86367 0.00000 -0.00001 0.00000 -0.00001 1.86366 A43 2.01886 0.00000 -0.00019 0.00017 -0.00002 2.01883 A44 1.95796 -0.00001 0.00008 -0.00013 -0.00004 1.95791 A45 2.30636 0.00001 0.00011 -0.00004 0.00007 2.30643 D1 0.50063 0.00000 0.00093 0.00017 0.00110 0.50173 D2 -2.66800 -0.00000 0.00078 0.00005 0.00083 -2.66717 D3 2.67691 0.00000 0.00090 0.00014 0.00104 2.67795 D4 -0.49173 -0.00000 0.00075 0.00002 0.00077 -0.49096 D5 -1.61053 0.00000 0.00110 0.00007 0.00117 -1.60936 D6 1.50403 -0.00000 0.00095 -0.00005 0.00090 1.50493 D7 -0.94896 -0.00001 -0.00043 -0.00007 -0.00051 -0.94947 D8 1.16687 -0.00000 -0.00045 -0.00004 -0.00049 1.16638 D9 -3.07280 -0.00001 -0.00050 -0.00004 -0.00054 -3.07334 D10 -3.08318 -0.00000 -0.00046 0.00001 -0.00046 -3.08364 D11 -0.96735 0.00000 -0.00049 0.00004 -0.00044 -0.96779 D12 1.07616 -0.00000 -0.00053 0.00004 -0.00049 1.07568 D13 1.12858 -0.00000 -0.00055 0.00002 -0.00053 1.12805 D14 -3.03878 0.00000 -0.00057 0.00006 -0.00051 -3.03929 D15 -0.99526 0.00000 -0.00061 0.00005 -0.00056 -0.99582 D16 3.12292 -0.00000 -0.00071 -0.00007 -0.00078 3.12213 D17 -0.00685 -0.00000 -0.00055 -0.00021 -0.00076 -0.00762 D18 0.00641 0.00000 -0.00057 0.00004 -0.00054 0.00587 D19 -3.12336 0.00000 -0.00042 -0.00010 -0.00052 -3.12387 D20 -3.06931 -0.00000 0.00020 -0.00002 0.00018 -3.06913 D21 1.15665 0.00000 0.00014 0.00019 0.00033 1.15698 D22 -0.68230 -0.00000 0.00051 -0.00010 0.00040 -0.68190 D23 0.06059 -0.00000 0.00004 0.00012 0.00017 0.06076 D24 -1.99663 0.00001 -0.00002 0.00033 0.00031 -1.99632 D25 2.44760 -0.00000 0.00035 0.00004 0.00038 2.44799 D26 3.08783 -0.00000 -0.00034 -0.00012 -0.00046 3.08737 D27 -0.03635 -0.00000 -0.00049 0.00013 -0.00036 -0.03670 D28 -0.04145 -0.00001 -0.00018 -0.00026 -0.00044 -0.04189 D29 3.11756 -0.00000 -0.00032 -0.00001 -0.00034 3.11722 D30 -0.03254 0.00000 0.00005 0.00000 0.00005 -0.03249 D31 -3.12752 0.00000 -0.00016 0.00011 -0.00006 -3.12758 D32 2.09934 0.00001 -0.00015 0.00004 -0.00012 2.09922 D33 -0.99564 0.00000 -0.00036 0.00014 -0.00023 -0.99588 D34 -2.39948 -0.00000 -0.00019 -0.00001 -0.00018 -2.39967 D35 0.78872 -0.00000 -0.00040 0.00009 -0.00030 0.78842 D36 0.24062 -0.00000 0.00016 -0.00010 0.00005 0.24068 D37 -2.90568 -0.00001 0.00033 -0.00028 0.00004 -2.90564 D38 -1.97531 0.00000 0.00009 0.00005 0.00014 -1.97517 D39 1.16157 -0.00000 0.00026 -0.00013 0.00013 1.16170 D40 2.26672 0.00001 -0.00007 0.00017 0.00010 2.26683 D41 -0.87958 0.00000 0.00011 -0.00001 0.00009 -0.87948 D42 -0.01229 0.00000 0.00000 0.00002 0.00002 -0.01227 D43 -3.12713 -0.00000 -0.00028 0.00016 -0.00011 -3.12724 D44 3.08109 0.00000 0.00024 -0.00010 0.00014 3.08123 D45 -0.03375 0.00000 -0.00004 0.00005 0.00001 -0.03374 D46 0.03339 -0.00001 -0.00016 -0.00017 -0.00032 0.03307 D47 -3.10153 -0.00002 -0.00007 -0.00033 -0.00040 -3.10193 D48 -3.13469 -0.00001 0.00011 -0.00031 -0.00019 -3.13488 D49 0.01358 -0.00001 0.00020 -0.00047 -0.00027 0.01330 D50 -0.00589 0.00001 0.00025 0.00029 0.00053 -0.00536 D51 3.11831 0.00001 0.00039 0.00004 0.00043 3.11874 D52 3.12905 0.00002 0.00016 0.00045 0.00061 3.12967 D53 -0.02993 0.00001 0.00031 0.00020 0.00051 -0.02942 D54 -0.41670 0.00000 0.00099 -0.00000 0.00099 -0.41571 D55 -2.56625 0.00000 0.00121 -0.00010 0.00111 -2.56514 D56 1.70627 0.00000 0.00129 -0.00010 0.00119 1.70746 D57 2.74290 0.00001 0.00084 0.00026 0.00110 2.74400 D58 0.59335 0.00001 0.00106 0.00016 0.00122 0.59456 D59 -1.41732 0.00001 0.00114 0.00016 0.00130 -1.41602 D60 0.90083 -0.00000 -0.00050 -0.00005 -0.00054 0.90029 D61 -1.21832 -0.00000 -0.00047 -0.00005 -0.00052 -1.21884 D62 3.02772 -0.00000 -0.00047 -0.00005 -0.00052 3.02721 D63 3.03698 -0.00000 -0.00073 0.00006 -0.00068 3.03631 D64 0.91783 -0.00000 -0.00071 0.00006 -0.00065 0.91718 D65 -1.11931 -0.00000 -0.00070 0.00006 -0.00065 -1.11995 D66 -1.20404 -0.00000 -0.00078 0.00006 -0.00072 -1.20476 D67 2.95999 -0.00000 -0.00075 0.00006 -0.00069 2.95930 D68 0.92285 -0.00000 -0.00075 0.00006 -0.00069 0.92216 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-5.955953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036625 0.120330 -0.070462 2 6 0 -0.145049 0.069975 1.434985 3 6 0 1.145812 -0.007236 2.212967 4 6 0 1.037473 -0.030520 3.674424 5 6 0 2.271358 -0.011641 4.456314 6 6 0 3.493322 -0.011675 3.823649 7 6 0 3.539032 -0.045140 2.417931 8 6 0 2.377336 -0.040415 1.590037 9 6 0 2.493228 -0.048078 0.082483 10 6 0 1.222311 -0.593975 -0.586864 11 1 0 1.142389 -1.670510 -0.391228 12 1 0 1.299087 -0.475028 -1.670987 13 1 0 3.370645 -0.634811 -0.212594 14 1 0 2.687883 0.981074 -0.255610 15 1 0 4.512652 -0.082700 1.932619 16 1 0 4.415767 -0.011105 4.394884 17 1 0 2.192329 -0.042298 5.539719 18 7 0 0.270360 -1.492359 4.212960 19 8 0 0.177686 -2.362274 3.393744 20 8 0 -0.065623 -1.430391 5.362978 21 1 0 0.253040 0.640530 4.038594 22 8 0 -1.188337 0.114224 2.061898 23 1 0 -0.956035 -0.294751 -0.492987 24 1 0 -0.014149 1.184382 -0.354669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510186 0.000000 3 C 2.574583 1.509152 0.000000 4 C 3.898796 2.534471 1.465652 0.000000 5 C 5.082903 3.869640 2.509876 1.460884 0.000000 6 C 5.257572 4.353175 2.846950 2.460451 1.376031 7 C 4.359450 3.814694 2.402280 2.799426 2.400651 8 C 2.934332 2.529556 1.380505 2.477902 2.868379 9 C 2.540061 2.967104 2.521142 3.875766 4.379605 10 C 1.536822 2.529501 2.861673 4.302350 5.183942 11 H 2.167965 2.832285 3.090036 4.385213 5.246434 12 H 2.168008 3.468374 3.915025 5.370237 6.221242 13 H 3.492840 3.946055 3.350684 4.573594 4.836886 14 H 2.863233 3.422530 3.073859 4.380906 4.833342 15 H 4.974885 4.686698 3.379335 3.887606 3.376016 16 H 6.307170 5.437704 3.931079 3.454318 2.145288 17 H 6.038943 4.724912 3.487651 2.193892 1.086717 18 N 4.587234 3.214125 2.640450 1.736507 2.501148 19 O 4.267315 3.139543 2.806725 2.501018 3.322347 20 O 5.650473 4.205536 3.662719 2.455132 2.880342 21 H 4.151970 2.694956 2.132968 1.094652 2.161811 22 O 2.423518 1.217960 2.342184 2.752348 4.209342 23 H 1.093679 2.123157 3.438402 4.627224 5.915386 24 H 1.101583 2.112320 3.059120 4.337681 5.458898 6 7 8 9 10 6 C 0.000000 7 C 1.406860 0.000000 8 C 2.497054 1.426523 0.000000 9 C 3.872704 2.558912 1.512021 0.000000 10 C 4.994917 3.833694 2.525749 1.536639 0.000000 11 H 5.103314 4.034488 2.847405 2.163667 1.097082 12 H 5.934677 4.682030 3.462049 2.164005 1.093328 13 H 4.085904 2.701060 2.142300 1.095987 2.181075 14 H 4.274885 2.987539 2.132203 1.100614 2.176789 15 H 2.149436 1.088519 2.163036 2.739028 4.175589 16 H 1.084995 2.162907 3.467453 4.721686 5.946067 17 H 2.153698 3.399880 3.954013 5.465528 6.227384 18 N 3.568119 4.000098 3.664316 4.907945 4.975100 19 O 4.087001 4.197614 3.671900 4.656360 4.479215 20 O 4.128968 4.856517 4.704802 6.028443 6.144834 21 H 3.312250 3.727524 3.312363 4.598199 4.884501 22 O 5.003754 4.743435 3.600082 4.183102 3.650851 23 H 6.205663 5.361098 3.938913 3.505628 2.200804 24 H 5.584913 4.671630 3.316807 2.827896 2.178371 11 12 13 14 15 11 H 0.000000 12 H 1.758271 0.000000 13 H 2.463678 2.538463 0.000000 14 H 3.072107 2.460138 1.754736 0.000000 15 H 4.390909 4.844264 2.492177 3.041339 0.000000 16 H 6.031210 6.835474 4.765516 5.059357 2.465210 17 H 6.239358 7.278697 5.901577 5.905819 4.289138 18 N 4.689426 6.059214 5.471077 5.650699 5.018380 19 O 3.966762 5.520031 5.117108 5.549490 5.111093 20 O 5.884542 7.228541 6.597567 6.705630 5.877434 21 H 5.074955 5.910837 5.423887 4.948193 4.806505 22 O 3.825622 4.524260 5.149630 4.598625 5.705854 23 H 2.511265 2.550639 4.349071 3.868102 5.986240 24 H 3.080475 2.492173 3.845319 2.711480 5.227725 16 17 18 19 20 16 H 0.000000 17 H 2.501059 0.000000 18 N 4.405860 2.748987 0.000000 19 O 4.948899 3.747837 1.198522 0.000000 20 O 4.799420 2.656386 1.199694 2.192142 0.000000 21 H 4.228459 2.545678 2.140075 3.072188 2.478760 22 O 6.071616 4.852695 3.055483 3.126160 3.813587 23 H 7.268287 6.809513 5.008417 4.546059 6.031155 24 H 6.603908 6.412262 5.301803 5.163929 6.287381 21 22 23 24 21 H 0.000000 22 O 2.502378 0.000000 23 H 4.782451 2.597819 0.000000 24 H 4.434853 2.892015 1.759010 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445042 -1.332013 -0.308329 2 6 0 0.956254 -1.286721 -0.557567 3 6 0 0.271492 0.046127 -0.378242 4 6 0 -1.168877 0.091552 -0.645465 5 6 0 -1.842203 1.385841 -0.570434 6 6 0 -1.137924 2.514606 -0.219236 7 6 0 0.232190 2.403890 0.080407 8 6 0 0.960286 1.179492 0.004954 9 6 0 2.440026 1.131146 0.311942 10 6 0 2.895095 -0.279528 0.717122 11 1 0 2.482433 -0.525099 1.703527 12 1 0 3.983710 -0.298968 0.816651 13 1 0 2.672517 1.856038 1.100400 14 1 0 2.990470 1.465578 -0.580536 15 1 0 0.767465 3.298691 0.392956 16 1 0 -1.631016 3.478425 -0.147640 17 1 0 -2.912572 1.418432 -0.755372 18 7 0 -2.042272 -0.857517 0.517249 19 8 0 -1.422734 -1.187466 1.488722 20 8 0 -3.177258 -1.053164 0.181399 21 1 0 -1.445426 -0.520232 -1.510048 22 8 0 0.279045 -2.233475 -0.916000 23 1 0 2.709918 -2.349484 -0.007122 24 1 0 2.937701 -1.154280 -1.277444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167294 0.6757181 0.4712742 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.9973814070 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000008 -0.000024 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(RB3LYP) = -667.098248108 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0093 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 0.000013270 -0.000001461 -0.000003580 2 6 -0.000014775 0.000005393 0.000010095 3 6 0.000004272 0.000009832 -0.000002285 4 6 -0.000038419 0.000006068 -0.000008151 5 6 0.000021149 -0.000000455 -0.000003745 6 6 -0.000000110 -0.000005820 0.000018344 7 6 -0.000002821 -0.000004356 -0.000007948 8 6 0.000007798 -0.000015671 0.000002580 9 6 0.000007126 -0.000009373 -0.000003513 10 6 -0.000004935 0.000001362 -0.000000889 11 1 -0.000001407 0.000002413 -0.000001119 12 1 0.000000897 -0.000001483 0.000002301 13 1 -0.000002621 0.000001012 0.000001556 14 1 0.000000567 -0.000001909 0.000000322 15 1 -0.000000601 0.000020871 -0.000001857 16 1 0.000000402 -0.000007790 -0.000004441 17 1 -0.000008841 -0.000001019 -0.000003706 18 7 0.000006828 0.000024728 0.000011809 19 8 -0.000001233 -0.000020748 -0.000016721 20 8 0.000003203 0.000005855 0.000006821 21 1 0.000010677 -0.000006518 0.000005944 22 8 0.000003175 -0.000000750 -0.000003763 23 1 0.000000025 0.000002504 0.000001859 24 1 -0.000003624 -0.000002685 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038419 RMS 0.000009238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027182 RMS 0.000004945 Search for a local minimum. Step number 24 out of a maximum of 144 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.02D-08 DEPred=-5.96D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.96D-03 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00043 0.00276 0.00333 0.00615 0.01066 Eigenvalues --- 0.01315 0.01579 0.01716 0.01814 0.01879 Eigenvalues --- 0.02195 0.02260 0.02970 0.03338 0.03561 Eigenvalues --- 0.04435 0.05036 0.05410 0.05615 0.06028 Eigenvalues --- 0.07446 0.07654 0.08087 0.08178 0.08687 Eigenvalues --- 0.09339 0.09466 0.10705 0.12253 0.15959 Eigenvalues --- 0.16011 0.16058 0.17068 0.19040 0.20065 Eigenvalues --- 0.20697 0.21290 0.22238 0.24016 0.25272 Eigenvalues --- 0.25355 0.25980 0.28289 0.28807 0.29266 Eigenvalues --- 0.29773 0.30280 0.30893 0.31890 0.31913 Eigenvalues --- 0.31959 0.31994 0.32019 0.32338 0.33311 Eigenvalues --- 0.33402 0.34701 0.34926 0.40093 0.48306 Eigenvalues --- 0.51176 0.53776 0.56831 0.72036 0.92513 Eigenvalues --- 1.02512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.63104101D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97043 -0.96925 -0.09377 0.09260 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071916 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85384 0.00000 0.00000 0.00002 0.00002 2.85386 R2 2.90417 -0.00000 -0.00003 -0.00000 -0.00003 2.90414 R3 2.06675 -0.00000 -0.00000 0.00001 0.00001 2.06676 R4 2.08169 -0.00000 -0.00002 0.00000 -0.00001 2.08168 R5 2.85188 0.00000 0.00002 0.00001 0.00003 2.85191 R6 2.30161 -0.00000 -0.00002 -0.00000 -0.00002 2.30159 R7 2.76968 0.00000 0.00014 0.00000 0.00014 2.76982 R8 2.60878 0.00001 0.00000 -0.00001 -0.00000 2.60877 R9 2.76067 0.00001 0.00011 0.00002 0.00014 2.76081 R10 3.28152 -0.00001 -0.00114 -0.00018 -0.00132 3.28020 R11 2.06859 -0.00001 0.00007 -0.00002 0.00006 2.06865 R12 2.60032 -0.00001 -0.00007 0.00001 -0.00006 2.60026 R13 2.05360 -0.00000 -0.00001 0.00000 -0.00001 2.05359 R14 2.65858 0.00001 0.00001 0.00002 0.00003 2.65861 R15 2.05034 -0.00000 -0.00000 -0.00000 -0.00001 2.05034 R16 2.69574 -0.00000 -0.00001 -0.00000 -0.00002 2.69572 R17 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05701 R18 2.85731 -0.00000 0.00001 0.00000 0.00001 2.85732 R19 2.90383 0.00000 -0.00002 0.00001 -0.00001 2.90382 R20 2.07112 -0.00000 0.00001 -0.00001 -0.00000 2.07111 R21 2.07986 -0.00000 -0.00001 0.00001 -0.00001 2.07985 R22 2.07318 -0.00000 -0.00001 0.00000 -0.00001 2.07318 R23 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R24 2.26488 0.00003 0.00011 0.00001 0.00011 2.26499 R25 2.26709 0.00001 0.00009 0.00002 0.00011 2.26720 A1 1.95873 0.00000 0.00007 0.00002 0.00010 1.95883 A2 1.88821 -0.00000 -0.00005 0.00002 -0.00004 1.88817 A3 1.86592 -0.00000 -0.00000 -0.00004 -0.00004 1.86588 A4 1.96323 -0.00000 -0.00004 0.00001 -0.00003 1.96319 A5 1.92362 0.00000 0.00008 0.00000 0.00008 1.92370 A6 1.85884 -0.00000 -0.00006 -0.00002 -0.00008 1.85876 A7 2.04226 -0.00001 -0.00003 0.00001 -0.00001 2.04225 A8 2.18144 0.00000 -0.00002 0.00003 0.00000 2.18144 A9 2.05918 0.00001 0.00003 -0.00003 0.00000 2.05918 A10 2.03938 0.00000 0.00002 -0.00002 -0.00001 2.03937 A11 2.13136 0.00000 -0.00001 -0.00000 -0.00000 2.13136 A12 2.11239 -0.00000 -0.00002 0.00002 0.00000 2.11239 A13 2.06127 -0.00000 -0.00007 -0.00003 -0.00009 2.06118 A14 1.93400 0.00001 0.00026 0.00008 0.00033 1.93433 A15 1.95515 0.00001 -0.00021 -0.00000 -0.00020 1.95495 A16 1.79057 -0.00001 0.00036 -0.00004 0.00033 1.79090 A17 2.00344 -0.00000 -0.00043 -0.00001 -0.00044 2.00300 A18 1.66727 -0.00000 0.00028 0.00002 0.00030 1.66757 A19 2.09898 0.00001 0.00007 0.00002 0.00008 2.09907 A20 2.06213 -0.00001 -0.00012 -0.00005 -0.00017 2.06196 A21 2.12111 0.00001 0.00006 0.00003 0.00009 2.12120 A22 2.08089 -0.00001 -0.00003 -0.00001 -0.00003 2.08085 A23 2.10939 0.00001 0.00004 0.00001 0.00005 2.10944 A24 2.09260 -0.00000 -0.00002 0.00000 -0.00001 2.09259 A25 2.15718 0.00000 0.00003 -0.00000 0.00003 2.15721 A26 2.06618 0.00000 -0.00001 0.00001 -0.00000 2.06618 A27 2.05981 -0.00000 -0.00002 -0.00001 -0.00003 2.05978 A28 2.05406 0.00000 0.00002 -0.00000 0.00002 2.05409 A29 2.11577 0.00000 0.00001 -0.00001 0.00001 2.11578 A30 2.11321 -0.00000 -0.00004 0.00001 -0.00003 2.11318 A31 1.95273 -0.00000 -0.00004 0.00000 -0.00003 1.95269 A32 1.90976 0.00000 -0.00006 -0.00001 -0.00006 1.90970 A33 1.89135 0.00000 0.00008 -0.00001 0.00007 1.89142 A34 1.93336 0.00000 -0.00004 0.00002 -0.00002 1.93334 A35 1.92267 -0.00000 0.00007 -0.00001 0.00005 1.92272 A36 1.85073 -0.00000 -0.00001 0.00001 -0.00000 1.85073 A37 1.94554 0.00000 0.00005 -0.00001 0.00004 1.94559 A38 1.91399 -0.00000 -0.00003 0.00001 -0.00002 1.91396 A39 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A40 1.90835 0.00000 -0.00000 -0.00001 -0.00001 1.90833 A41 1.91261 -0.00000 -0.00001 0.00001 -0.00001 1.91260 A42 1.86366 -0.00000 -0.00001 -0.00001 -0.00002 1.86364 A43 2.01883 0.00001 0.00009 0.00004 0.00013 2.01897 A44 1.95791 -0.00001 0.00008 0.00003 0.00010 1.95801 A45 2.30643 0.00000 -0.00016 -0.00007 -0.00023 2.30619 D1 0.50173 0.00000 -0.00065 -0.00009 -0.00074 0.50099 D2 -2.66717 0.00000 -0.00121 0.00032 -0.00089 -2.66806 D3 2.67795 0.00000 -0.00069 -0.00005 -0.00074 2.67721 D4 -0.49096 0.00000 -0.00125 0.00036 -0.00089 -0.49185 D5 -1.60936 -0.00000 -0.00079 -0.00008 -0.00087 -1.61023 D6 1.50493 -0.00000 -0.00135 0.00033 -0.00102 1.50391 D7 -0.94947 -0.00000 0.00017 0.00005 0.00022 -0.94925 D8 1.16638 -0.00000 0.00017 0.00004 0.00021 1.16659 D9 -3.07334 -0.00000 0.00015 0.00004 0.00019 -3.07315 D10 -3.08364 -0.00000 0.00021 0.00000 0.00021 -3.08342 D11 -0.96779 0.00000 0.00022 -0.00001 0.00021 -0.96758 D12 1.07568 -0.00000 0.00019 -0.00001 0.00018 1.07586 D13 1.12805 0.00000 0.00026 0.00001 0.00028 1.12833 D14 -3.03929 0.00000 0.00027 0.00000 0.00028 -3.03901 D15 -0.99582 0.00000 0.00024 0.00001 0.00025 -0.99557 D16 3.12213 0.00000 0.00042 0.00010 0.00052 3.12265 D17 -0.00762 0.00000 0.00104 0.00006 0.00109 -0.00652 D18 0.00587 -0.00000 0.00094 -0.00028 0.00066 0.00653 D19 -3.12387 -0.00000 0.00156 -0.00032 0.00123 -3.12264 D20 -3.06913 -0.00000 0.00035 -0.00011 0.00025 -3.06888 D21 1.15698 0.00001 -0.00030 -0.00010 -0.00039 1.15658 D22 -0.68190 -0.00000 -0.00065 -0.00016 -0.00082 -0.68272 D23 0.06076 -0.00000 -0.00026 -0.00006 -0.00032 0.06044 D24 -1.99632 0.00001 -0.00091 -0.00005 -0.00096 -1.99728 D25 2.44799 -0.00000 -0.00127 -0.00012 -0.00138 2.44660 D26 3.08737 -0.00000 -0.00101 -0.00004 -0.00105 3.08632 D27 -0.03670 0.00000 -0.00090 0.00004 -0.00085 -0.03756 D28 -0.04189 -0.00000 -0.00036 -0.00009 -0.00045 -0.04234 D29 3.11722 -0.00000 -0.00025 -0.00001 -0.00026 3.11697 D30 -0.03249 0.00000 0.00063 0.00012 0.00075 -0.03174 D31 -3.12758 0.00000 0.00043 0.00017 0.00061 -3.12698 D32 2.09922 0.00001 0.00120 0.00017 0.00137 2.10060 D33 -0.99588 0.00001 0.00101 0.00023 0.00123 -0.99464 D34 -2.39967 -0.00000 0.00156 0.00017 0.00174 -2.39793 D35 0.78842 -0.00000 0.00137 0.00023 0.00160 0.79002 D36 0.24068 -0.00000 -0.00110 0.00000 -0.00110 0.23958 D37 -2.90564 -0.00001 -0.00119 0.00002 -0.00117 -2.90681 D38 -1.97517 0.00000 -0.00141 0.00002 -0.00139 -1.97656 D39 1.16170 -0.00000 -0.00150 0.00004 -0.00146 1.16024 D40 2.26683 0.00001 -0.00112 0.00003 -0.00109 2.26574 D41 -0.87948 0.00000 -0.00121 0.00005 -0.00116 -0.88064 D42 -0.01227 0.00000 -0.00036 -0.00003 -0.00038 -0.01265 D43 -3.12724 -0.00000 -0.00028 -0.00007 -0.00035 -3.12759 D44 3.08123 0.00000 -0.00016 -0.00008 -0.00024 3.08099 D45 -0.03374 0.00000 -0.00008 -0.00013 -0.00021 -0.03395 D46 0.03307 -0.00001 -0.00031 -0.00013 -0.00044 0.03263 D47 -3.10193 -0.00001 -0.00045 -0.00011 -0.00056 -3.10249 D48 -3.13488 -0.00000 -0.00039 -0.00009 -0.00047 -3.13536 D49 0.01330 -0.00001 -0.00053 -0.00006 -0.00059 0.01271 D50 -0.00536 0.00001 0.00067 0.00019 0.00086 -0.00449 D51 3.11874 0.00001 0.00056 0.00011 0.00067 3.11941 D52 3.12967 0.00001 0.00082 0.00016 0.00098 3.13065 D53 -0.02942 0.00001 0.00071 0.00008 0.00079 -0.02863 D54 -0.41571 0.00000 0.00039 -0.00009 0.00030 -0.41540 D55 -2.56514 -0.00000 0.00051 -0.00011 0.00040 -2.56475 D56 1.70746 -0.00000 0.00051 -0.00011 0.00039 1.70785 D57 2.74400 0.00000 0.00051 -0.00001 0.00050 2.74450 D58 0.59456 0.00000 0.00062 -0.00002 0.00059 0.59516 D59 -1.41602 0.00000 0.00062 -0.00003 0.00059 -1.41543 D60 0.90029 -0.00000 -0.00004 0.00004 0.00001 0.90029 D61 -1.21884 -0.00000 -0.00003 0.00004 0.00002 -1.21883 D62 3.02721 -0.00000 -0.00001 0.00005 0.00004 3.02725 D63 3.03631 -0.00000 -0.00016 0.00005 -0.00011 3.03620 D64 0.91718 -0.00000 -0.00015 0.00005 -0.00010 0.91708 D65 -1.11995 0.00000 -0.00013 0.00006 -0.00007 -1.12003 D66 -1.20476 -0.00000 -0.00016 0.00006 -0.00009 -1.20485 D67 2.95930 0.00000 -0.00015 0.00006 -0.00009 2.95921 D68 0.92216 0.00000 -0.00013 0.00007 -0.00006 0.92211 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004630 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.609638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036579 0.120028 -0.070495 2 6 0 -0.144995 0.070078 1.434979 3 6 0 1.145861 -0.007667 2.212948 4 6 0 1.037505 -0.031237 3.674472 5 6 0 2.271516 -0.012551 4.456302 6 6 0 3.493444 -0.011610 3.823641 7 6 0 3.539110 -0.044364 2.417887 8 6 0 2.377400 -0.040391 1.590025 9 6 0 2.493312 -0.048093 0.082467 10 6 0 1.222439 -0.594142 -0.586832 11 1 0 1.142627 -1.670669 -0.391125 12 1 0 1.299212 -0.475275 -1.670961 13 1 0 3.370748 -0.634843 -0.212517 14 1 0 2.687966 0.981023 -0.255722 15 1 0 4.512745 -0.080621 1.932502 16 1 0 4.415918 -0.010850 4.394821 17 1 0 2.192410 -0.044003 5.539676 18 7 0 0.269769 -1.491927 4.212985 19 8 0 0.175236 -2.361526 3.393558 20 8 0 -0.064903 -1.430250 5.363459 21 1 0 0.253746 0.640651 4.038635 22 8 0 -1.188222 0.115195 2.061911 23 1 0 -0.955928 -0.295353 -0.492867 24 1 0 -0.014441 1.184009 -0.354964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510199 0.000000 3 C 2.574603 1.509168 0.000000 4 C 3.898886 2.534541 1.465724 0.000000 5 C 5.082989 3.869722 2.509933 1.460956 0.000000 6 C 5.257631 4.353231 2.847015 2.460543 1.375997 7 C 4.359430 3.814687 2.402288 2.799501 2.400613 8 C 2.934341 2.529569 1.380504 2.477966 2.868367 9 C 2.540080 2.967139 2.521152 3.875842 4.379599 10 C 1.536805 2.529582 2.861570 4.302298 5.183822 11 H 2.167932 2.832460 3.089787 4.384959 5.246075 12 H 2.167998 3.468431 3.914962 5.370225 6.221161 13 H 3.492832 3.946088 3.350575 4.573516 4.836676 14 H 2.863349 3.422566 3.074073 4.381222 4.833610 15 H 4.974798 4.686660 3.379332 3.887697 3.375990 16 H 6.307211 5.437752 3.931139 3.454417 2.145284 17 H 6.038983 4.724935 3.487650 2.193845 1.086714 18 N 4.586987 3.213908 2.640211 1.735808 2.500950 19 O 4.266455 3.138674 2.806529 2.500533 3.322875 20 O 5.650843 4.205990 3.662706 2.454632 2.879524 21 H 4.152142 2.695101 2.132913 1.094681 2.161600 22 O 2.423522 1.217949 2.342189 2.752391 4.209420 23 H 1.093683 2.123145 3.438272 4.627121 5.915290 24 H 1.101576 2.112294 3.059504 4.338176 5.459454 6 7 8 9 10 6 C 0.000000 7 C 1.406877 0.000000 8 C 2.497083 1.426514 0.000000 9 C 3.872722 2.558886 1.512028 0.000000 10 C 4.994905 3.833740 2.525724 1.536635 0.000000 11 H 5.103241 4.034668 2.847354 2.163652 1.097079 12 H 5.934669 4.682041 3.462029 2.163994 1.093325 13 H 4.085835 2.701118 2.142259 1.095986 2.181055 14 H 4.274964 2.987315 2.132257 1.100610 2.176820 15 H 2.149452 1.088521 2.163009 2.738942 4.175747 16 H 1.084991 2.162911 3.467464 4.721674 5.946041 17 H 2.153721 3.399878 3.953982 5.465500 6.227166 18 N 3.568614 4.000801 3.664557 4.908154 4.975122 19 O 4.088713 4.199621 3.672863 4.657120 4.479262 20 O 4.128609 4.856540 4.704822 6.028574 6.145103 21 H 3.311693 3.726887 3.312010 4.597965 4.884467 22 O 5.003776 4.743401 3.600075 4.183127 3.651066 23 H 6.205616 5.361050 3.938848 3.505624 2.200770 24 H 5.585294 4.671759 3.317084 2.828117 2.178406 11 12 13 14 15 11 H 0.000000 12 H 1.758256 0.000000 13 H 2.463607 2.538460 0.000000 14 H 3.072113 2.460152 1.754731 0.000000 15 H 4.391491 4.844326 2.492474 3.040598 0.000000 16 H 6.031145 6.835442 4.765429 5.059366 2.465209 17 H 6.238789 7.278536 5.901297 5.906174 4.289173 18 N 4.689527 6.059221 5.471356 5.650884 5.019485 19 O 3.966983 5.520020 5.118253 5.550107 5.113824 20 O 5.884826 7.228821 6.597567 6.705797 5.877740 21 H 5.074947 5.910818 5.423549 4.948007 4.805737 22 O 3.826167 4.524413 5.149737 4.598468 5.705797 23 H 2.511132 2.550673 4.349020 3.868247 5.986227 24 H 3.080471 2.492139 3.845519 2.711836 5.227543 16 17 18 19 20 16 H 0.000000 17 H 2.501156 0.000000 18 N 4.406496 2.748298 0.000000 19 O 4.950918 3.747762 1.198582 0.000000 20 O 4.799033 2.654843 1.199750 2.192134 0.000000 21 H 4.227884 2.545642 2.139753 3.071702 2.478977 22 O 6.071635 4.852718 3.055438 3.125131 3.814508 23 H 7.268231 6.809316 5.007911 4.544547 6.031458 24 H 6.604259 6.412877 5.301657 5.163159 6.287867 21 22 23 24 21 H 0.000000 22 O 2.502561 0.000000 23 H 4.782669 2.597961 0.000000 24 H 4.435186 2.891611 1.758956 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444824 -1.332270 -0.308094 2 6 0 0.956087 -1.286670 -0.557662 3 6 0 0.271430 0.046168 -0.377724 4 6 0 -1.169068 0.091754 -0.644627 5 6 0 -1.842177 1.386219 -0.569279 6 6 0 -1.137531 2.514999 -0.218998 7 6 0 0.232752 2.404149 0.079895 8 6 0 0.960488 1.179509 0.005066 9 6 0 2.440231 1.130946 0.312033 10 6 0 2.895040 -0.279792 0.717267 11 1 0 2.482324 -0.525238 1.703677 12 1 0 3.983645 -0.299412 0.816828 13 1 0 2.672765 1.855789 1.100521 14 1 0 2.990773 1.465328 -0.580398 15 1 0 0.768503 3.299091 0.391231 16 1 0 -1.630389 3.478942 -0.147499 17 1 0 -2.912682 1.418754 -0.753415 18 7 0 -2.042342 -0.857663 0.516851 19 8 0 -1.422673 -1.189538 1.487659 20 8 0 -3.177782 -1.051848 0.181486 21 1 0 -1.445517 -0.519141 -1.509907 22 8 0 0.278889 -2.233094 -0.916945 23 1 0 2.709362 -2.349772 -0.006678 24 1 0 2.937688 -1.154929 -1.277168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167134 0.6757369 0.4712223 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 893.9991920439 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000007 0.000059 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(RB3LYP) = -667.098248160 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0093 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 0.000002787 0.000001056 -0.000000976 2 6 0.000005920 -0.000008809 -0.000001024 3 6 -0.000001376 0.000013052 -0.000000074 4 6 -0.000013490 -0.000005549 -0.000002990 5 6 0.000006050 -0.000000360 0.000002472 6 6 0.000001679 0.000001264 0.000003089 7 6 0.000000144 -0.000000983 -0.000004437 8 6 0.000002842 -0.000007021 0.000000273 9 6 0.000003356 -0.000002561 -0.000000575 10 6 -0.000003804 -0.000000431 0.000000181 11 1 -0.000000403 0.000000003 0.000000194 12 1 0.000000090 -0.000000680 0.000000816 13 1 -0.000000767 0.000000673 0.000000166 14 1 -0.000001463 -0.000000078 0.000000059 15 1 -0.000000133 0.000002437 -0.000000125 16 1 0.000000264 -0.000003863 -0.000000562 17 1 -0.000000443 -0.000000228 -0.000000591 18 7 0.000008336 0.000010534 0.000000644 19 8 -0.000002690 -0.000001610 -0.000001077 20 8 -0.000003008 0.000000177 0.000003435 21 1 -0.000001067 -0.000002676 -0.000001535 22 8 -0.000002437 0.000002976 0.000002244 23 1 -0.000000553 0.000001733 0.000001222 24 1 0.000000163 0.000000947 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013490 RMS 0.000003654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006988 RMS 0.000001613 Search for a local minimum. Step number 25 out of a maximum of 144 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -5.16D-08 DEPred=-3.61D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.45D-03 DXMaxT set to 1.34D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00041 0.00280 0.00335 0.00624 0.01071 Eigenvalues --- 0.01281 0.01521 0.01666 0.01829 0.01851 Eigenvalues --- 0.02180 0.02221 0.02937 0.03336 0.03551 Eigenvalues --- 0.04431 0.05034 0.05368 0.05610 0.06030 Eigenvalues --- 0.07446 0.07569 0.08079 0.08175 0.08404 Eigenvalues --- 0.09337 0.09457 0.10709 0.12261 0.15957 Eigenvalues --- 0.16008 0.16092 0.16874 0.19039 0.20024 Eigenvalues --- 0.20765 0.21352 0.22242 0.24076 0.25226 Eigenvalues --- 0.25262 0.25959 0.28301 0.28812 0.29227 Eigenvalues --- 0.29784 0.30349 0.30927 0.31890 0.31913 Eigenvalues --- 0.31957 0.31994 0.32021 0.32341 0.33311 Eigenvalues --- 0.33399 0.34697 0.34867 0.40470 0.48250 Eigenvalues --- 0.51120 0.53722 0.56697 0.72127 0.92747 Eigenvalues --- 1.02504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.19114640D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44673 -0.65972 0.21299 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036490 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85386 -0.00000 0.00002 -0.00001 0.00001 2.85387 R2 2.90414 -0.00000 -0.00002 -0.00001 -0.00002 2.90412 R3 2.06676 -0.00000 0.00001 -0.00000 0.00000 2.06676 R4 2.08168 0.00000 -0.00001 0.00001 0.00000 2.08168 R5 2.85191 -0.00000 0.00001 -0.00001 0.00000 2.85192 R6 2.30159 0.00000 -0.00001 0.00001 -0.00000 2.30159 R7 2.76982 -0.00000 0.00006 0.00002 0.00009 2.76990 R8 2.60877 0.00000 0.00000 -0.00000 0.00000 2.60877 R9 2.76081 0.00001 0.00006 0.00004 0.00010 2.76091 R10 3.28020 -0.00001 -0.00066 -0.00015 -0.00081 3.27939 R11 2.06865 -0.00000 0.00003 0.00001 0.00004 2.06869 R12 2.60026 0.00000 -0.00003 0.00001 -0.00002 2.60024 R13 2.05359 -0.00000 -0.00000 0.00000 -0.00000 2.05359 R14 2.65861 0.00000 0.00002 0.00000 0.00002 2.65864 R15 2.05034 -0.00000 -0.00000 0.00000 -0.00000 2.05034 R16 2.69572 -0.00000 -0.00001 0.00000 -0.00001 2.69571 R17 2.05701 -0.00000 0.00000 -0.00000 0.00000 2.05701 R18 2.85732 0.00000 0.00000 0.00000 0.00001 2.85732 R19 2.90382 0.00000 0.00000 0.00000 0.00001 2.90383 R20 2.07111 -0.00000 -0.00001 -0.00000 -0.00001 2.07111 R21 2.07985 0.00000 -0.00000 -0.00000 -0.00000 2.07985 R22 2.07318 -0.00000 -0.00000 0.00000 -0.00000 2.07318 R23 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R24 2.26499 0.00000 0.00005 0.00001 0.00006 2.26506 R25 2.26720 0.00000 0.00005 0.00002 0.00007 2.26727 A1 1.95883 -0.00000 0.00008 -0.00003 0.00005 1.95888 A2 1.88817 -0.00000 -0.00003 0.00000 -0.00003 1.88815 A3 1.86588 0.00000 -0.00004 0.00001 -0.00003 1.86585 A4 1.96319 0.00000 -0.00001 0.00002 0.00001 1.96320 A5 1.92370 0.00000 0.00004 -0.00001 0.00003 1.92373 A6 1.85876 -0.00000 -0.00005 0.00001 -0.00004 1.85872 A7 2.04225 0.00000 0.00002 0.00000 0.00002 2.04227 A8 2.18144 -0.00000 -0.00001 -0.00000 -0.00001 2.18143 A9 2.05918 -0.00000 -0.00001 -0.00000 -0.00002 2.05916 A10 2.03937 -0.00000 -0.00000 -0.00001 -0.00001 2.03936 A11 2.13136 -0.00000 -0.00001 -0.00000 -0.00001 2.13135 A12 2.11239 0.00000 0.00000 0.00002 0.00002 2.11241 A13 2.06118 -0.00000 -0.00004 -0.00003 -0.00006 2.06112 A14 1.93433 0.00001 0.00017 0.00005 0.00022 1.93455 A15 1.95495 -0.00000 -0.00011 -0.00008 -0.00019 1.95476 A16 1.79090 -0.00000 0.00015 0.00003 0.00019 1.79109 A17 2.00300 0.00000 -0.00021 0.00004 -0.00017 2.00283 A18 1.66757 -0.00000 0.00015 0.00000 0.00015 1.66772 A19 2.09907 0.00000 0.00003 0.00000 0.00003 2.09910 A20 2.06196 -0.00000 -0.00007 0.00001 -0.00007 2.06189 A21 2.12120 0.00000 0.00004 -0.00001 0.00003 2.12124 A22 2.08085 -0.00000 -0.00001 0.00001 -0.00000 2.08085 A23 2.10944 0.00000 0.00002 -0.00001 0.00001 2.10945 A24 2.09259 -0.00000 -0.00001 0.00000 -0.00001 2.09258 A25 2.15721 -0.00000 0.00002 -0.00000 0.00001 2.15722 A26 2.06618 0.00000 -0.00000 -0.00000 -0.00001 2.06617 A27 2.05978 0.00000 -0.00001 0.00001 -0.00001 2.05978 A28 2.05409 0.00000 0.00001 -0.00000 0.00001 2.05410 A29 2.11578 -0.00000 -0.00002 -0.00001 -0.00002 2.11576 A30 2.11318 0.00000 0.00001 0.00001 0.00001 2.11319 A31 1.95269 0.00000 -0.00003 -0.00000 -0.00003 1.95266 A32 1.90970 -0.00000 -0.00001 0.00001 0.00000 1.90970 A33 1.89142 0.00000 0.00002 -0.00001 0.00001 1.89144 A34 1.93334 0.00000 0.00001 0.00001 0.00002 1.93336 A35 1.92272 -0.00000 0.00000 -0.00002 -0.00001 1.92271 A36 1.85073 0.00000 0.00001 0.00000 0.00001 1.85074 A37 1.94559 -0.00000 0.00001 -0.00002 -0.00002 1.94557 A38 1.91396 0.00000 0.00000 0.00001 0.00001 1.91398 A39 1.91788 0.00000 0.00001 0.00000 0.00001 1.91789 A40 1.90833 0.00000 -0.00001 0.00001 0.00000 1.90834 A41 1.91260 -0.00000 -0.00000 -0.00000 -0.00001 1.91260 A42 1.86364 -0.00000 -0.00000 0.00001 0.00000 1.86365 A43 2.01897 0.00000 0.00006 0.00000 0.00006 2.01903 A44 1.95801 0.00000 0.00006 0.00003 0.00008 1.95810 A45 2.30619 -0.00000 -0.00012 -0.00003 -0.00015 2.30605 D1 0.50099 0.00000 -0.00057 0.00013 -0.00044 0.50055 D2 -2.66806 -0.00000 -0.00058 -0.00009 -0.00067 -2.66873 D3 2.67721 0.00000 -0.00055 0.00014 -0.00041 2.67680 D4 -0.49185 -0.00000 -0.00056 -0.00008 -0.00064 -0.49248 D5 -1.61023 0.00000 -0.00064 0.00016 -0.00048 -1.61071 D6 1.50391 -0.00000 -0.00065 -0.00006 -0.00071 1.50319 D7 -0.94925 -0.00000 0.00020 -0.00009 0.00011 -0.94914 D8 1.16659 -0.00000 0.00020 -0.00009 0.00011 1.16671 D9 -3.07315 -0.00000 0.00020 -0.00007 0.00013 -3.07302 D10 -3.08342 0.00000 0.00019 -0.00009 0.00010 -3.08332 D11 -0.96758 0.00000 0.00019 -0.00008 0.00010 -0.96748 D12 1.07586 0.00000 0.00019 -0.00007 0.00012 1.07598 D13 1.12833 -0.00000 0.00024 -0.00011 0.00013 1.12846 D14 -3.03901 0.00000 0.00023 -0.00010 0.00013 -3.03888 D15 -0.99557 0.00000 0.00023 -0.00009 0.00014 -0.99543 D16 3.12265 -0.00000 0.00040 -0.00005 0.00035 3.12300 D17 -0.00652 -0.00000 0.00065 -0.00011 0.00054 -0.00599 D18 0.00653 0.00000 0.00041 0.00015 0.00056 0.00709 D19 -3.12264 0.00000 0.00066 0.00009 0.00075 -3.12189 D20 -3.06888 -0.00000 0.00007 0.00002 0.00009 -3.06879 D21 1.15658 0.00000 -0.00025 -0.00005 -0.00030 1.15629 D22 -0.68272 0.00000 -0.00045 -0.00004 -0.00050 -0.68321 D23 0.06044 0.00000 -0.00018 0.00008 -0.00010 0.06034 D24 -1.99728 0.00000 -0.00049 0.00001 -0.00048 -1.99776 D25 2.44660 0.00000 -0.00070 0.00002 -0.00068 2.44592 D26 3.08632 0.00000 -0.00037 0.00004 -0.00033 3.08599 D27 -0.03756 0.00000 -0.00031 0.00005 -0.00025 -0.03781 D28 -0.04234 -0.00000 -0.00011 -0.00003 -0.00014 -0.04248 D29 3.11697 -0.00000 -0.00004 -0.00001 -0.00006 3.11691 D30 -0.03174 -0.00000 0.00032 -0.00005 0.00027 -0.03146 D31 -3.12698 -0.00000 0.00028 -0.00001 0.00027 -3.12671 D32 2.10060 0.00000 0.00064 0.00003 0.00066 2.10126 D33 -0.99464 0.00000 0.00060 0.00006 0.00066 -0.99398 D34 -2.39793 -0.00000 0.00082 0.00006 0.00088 -2.39705 D35 0.79002 -0.00000 0.00078 0.00010 0.00088 0.79089 D36 0.23958 -0.00000 -0.00050 -0.00002 -0.00052 0.23905 D37 -2.90681 0.00000 -0.00053 0.00002 -0.00051 -2.90732 D38 -1.97656 0.00000 -0.00065 -0.00004 -0.00069 -1.97725 D39 1.16024 0.00000 -0.00068 0.00000 -0.00068 1.15956 D40 2.26574 -0.00000 -0.00051 -0.00009 -0.00059 2.26515 D41 -0.88064 0.00000 -0.00054 -0.00005 -0.00058 -0.88123 D42 -0.01265 0.00000 -0.00017 -0.00003 -0.00020 -0.01285 D43 -3.12759 0.00000 -0.00013 0.00010 -0.00003 -3.12762 D44 3.08099 0.00000 -0.00014 -0.00007 -0.00020 3.08078 D45 -0.03395 0.00000 -0.00009 0.00006 -0.00003 -0.03398 D46 0.03263 -0.00000 -0.00013 0.00008 -0.00004 0.03258 D47 -3.10249 -0.00000 -0.00016 0.00012 -0.00004 -3.10253 D48 -3.13536 -0.00000 -0.00017 -0.00004 -0.00021 -3.13557 D49 0.01271 -0.00000 -0.00021 -0.00001 -0.00021 0.01250 D50 -0.00449 0.00000 0.00027 -0.00005 0.00022 -0.00428 D51 3.11941 0.00000 0.00021 -0.00007 0.00014 3.11955 D52 3.13065 0.00000 0.00031 -0.00009 0.00022 3.13086 D53 -0.02863 0.00000 0.00024 -0.00011 0.00013 -0.02850 D54 -0.41540 -0.00000 -0.00008 -0.00001 -0.00009 -0.41550 D55 -2.56475 -0.00000 -0.00006 -0.00004 -0.00009 -2.56484 D56 1.70785 -0.00000 -0.00008 -0.00004 -0.00012 1.70773 D57 2.74450 0.00000 -0.00001 0.00000 -0.00001 2.74449 D58 0.59516 -0.00000 0.00001 -0.00002 -0.00001 0.59515 D59 -1.41543 -0.00000 -0.00001 -0.00002 -0.00003 -1.41546 D60 0.90029 0.00000 0.00012 0.00004 0.00016 0.90045 D61 -1.21883 -0.00000 0.00012 0.00003 0.00015 -1.21868 D62 3.02725 -0.00000 0.00013 0.00002 0.00015 3.02740 D63 3.03620 0.00000 0.00009 0.00005 0.00015 3.03635 D64 0.91708 0.00000 0.00009 0.00005 0.00014 0.91722 D65 -1.12003 0.00000 0.00010 0.00004 0.00014 -1.11989 D66 -1.20485 0.00000 0.00011 0.00006 0.00017 -1.20468 D67 2.95921 0.00000 0.00011 0.00005 0.00016 2.95938 D68 0.92211 0.00000 0.00012 0.00004 0.00016 0.92227 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-4.641436D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036564 0.119766 -0.070520 2 6 0 -0.144940 0.070089 1.434970 3 6 0 1.145906 -0.007849 2.212938 4 6 0 1.037517 -0.031605 3.674502 5 6 0 2.271609 -0.012989 4.456309 6 6 0 3.493518 -0.011620 3.823635 7 6 0 3.539165 -0.044117 2.417861 8 6 0 2.377450 -0.040354 1.590014 9 6 0 2.493331 -0.047935 0.082449 10 6 0 1.222546 -0.594246 -0.586810 11 1 0 1.142913 -1.670772 -0.391025 12 1 0 1.299304 -0.475443 -1.670945 13 1 0 3.370897 -0.634456 -0.212592 14 1 0 2.687710 0.981246 -0.255695 15 1 0 4.512804 -0.079995 1.932455 16 1 0 4.416005 -0.010881 4.394792 17 1 0 2.192489 -0.044839 5.539670 18 7 0 0.269465 -1.491621 4.213012 19 8 0 0.173996 -2.361085 3.393501 20 8 0 -0.064629 -1.430064 5.363698 21 1 0 0.254075 0.640730 4.038582 22 8 0 -1.188127 0.115797 2.061925 23 1 0 -0.955867 -0.295848 -0.492767 24 1 0 -0.014680 1.183704 -0.355173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510203 0.000000 3 C 2.574627 1.509169 0.000000 4 C 3.898943 2.534571 1.465770 0.000000 5 C 5.083058 3.869768 2.509970 1.461011 0.000000 6 C 5.257679 4.353248 2.847040 2.460605 1.375987 7 C 4.359443 3.814675 2.402290 2.799561 2.400612 8 C 2.934362 2.529563 1.380504 2.478020 2.868379 9 C 2.540058 2.967105 2.521139 3.875887 4.379616 10 C 1.536792 2.529615 2.861525 4.302276 5.183767 11 H 2.167929 2.832564 3.089651 4.384801 5.245841 12 H 2.167989 3.468451 3.914936 5.370226 6.221132 13 H 3.492825 3.946131 3.350584 4.573575 4.836662 14 H 2.863234 3.422347 3.074023 4.381261 4.833697 15 H 4.974793 4.686640 3.379330 3.887761 3.375986 16 H 6.307255 5.437769 3.931163 3.454480 2.145279 17 H 6.039040 4.724970 3.487671 2.193852 1.086712 18 N 4.586815 3.213750 2.640081 1.735380 2.500825 19 O 4.265959 3.138180 2.806432 2.500221 3.323116 20 O 5.650973 4.206164 3.662702 2.454343 2.879143 21 H 4.152180 2.695114 2.132837 1.094701 2.161548 22 O 2.423517 1.217949 2.342179 2.752385 4.209446 23 H 1.093684 2.123130 3.438202 4.627044 5.915232 24 H 1.101576 2.112278 3.059731 4.338476 5.459813 6 7 8 9 10 6 C 0.000000 7 C 1.406890 0.000000 8 C 2.497097 1.426508 0.000000 9 C 3.872746 2.558893 1.512031 0.000000 10 C 4.994876 3.833721 2.525700 1.536638 0.000000 11 H 5.103086 4.034584 2.847255 2.163655 1.097078 12 H 5.934653 4.682025 3.462016 2.163990 1.093323 13 H 4.085840 2.701130 2.142261 1.095983 2.181070 14 H 4.275049 2.987349 2.132269 1.100609 2.176814 15 H 2.149460 1.088521 2.163001 2.738945 4.175757 16 H 1.084991 2.162917 3.467471 4.721690 5.945995 17 H 2.153731 3.399886 3.953986 5.465507 6.227069 18 N 3.568828 4.001096 3.664682 4.908294 4.975132 19 O 4.089526 4.200545 3.673359 4.657579 4.479292 20 O 4.128461 4.856556 4.704863 6.028684 6.145239 21 H 3.311458 3.726603 3.311810 4.597773 4.884399 22 O 5.003764 4.743369 3.600059 4.183092 3.651205 23 H 6.205573 5.361011 3.938815 3.505610 2.200766 24 H 5.585579 4.671946 3.317282 2.828174 2.178415 11 12 13 14 15 11 H 0.000000 12 H 1.758256 0.000000 13 H 2.463676 2.538419 0.000000 14 H 3.072118 2.460192 1.754736 0.000000 15 H 4.391503 4.844322 2.492511 3.040593 0.000000 16 H 6.030955 6.835409 4.765406 5.059482 2.465208 17 H 6.238462 7.278472 5.901255 5.906297 4.289183 18 N 4.689580 6.059219 5.471707 5.650869 5.019915 19 O 3.967111 5.520016 5.119114 5.550367 5.115006 20 O 5.884975 7.228957 6.597791 6.705771 5.877840 21 H 5.074888 5.910757 5.423390 4.947661 4.805412 22 O 3.826557 4.524510 5.149854 4.598094 5.705761 23 H 2.511104 2.550717 4.349027 3.868181 5.986206 24 H 3.080477 2.492104 3.845539 2.711789 5.227647 16 17 18 19 20 16 H 0.000000 17 H 2.501184 0.000000 18 N 4.406748 2.747948 0.000000 19 O 4.951837 3.747712 1.198616 0.000000 20 O 4.798848 2.654128 1.199786 2.192126 0.000000 21 H 4.227665 2.545725 2.139528 3.071390 2.479051 22 O 6.071624 4.852739 3.055412 3.124647 3.814924 23 H 7.268181 6.809218 5.007561 4.543663 6.031495 24 H 6.604558 6.413274 5.301548 5.162721 6.288065 21 22 23 24 21 H 0.000000 22 O 2.502533 0.000000 23 H 4.782704 2.598047 0.000000 24 H 4.435328 2.891325 1.758931 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444683 -1.332464 -0.307845 2 6 0 0.955983 -1.286654 -0.557623 3 6 0 0.271402 0.046196 -0.377479 4 6 0 -1.169179 0.091839 -0.644168 5 6 0 -1.842166 1.386424 -0.568712 6 6 0 -1.137319 2.515202 -0.218869 7 6 0 0.233035 2.404264 0.079731 8 6 0 0.960611 1.179525 0.005078 9 6 0 2.440389 1.130830 0.311875 10 6 0 2.895010 -0.279900 0.717358 11 1 0 2.482243 -0.525128 1.703799 12 1 0 3.983609 -0.299635 0.816942 13 1 0 2.673119 1.855817 1.100170 14 1 0 2.990879 1.464914 -0.580699 15 1 0 0.768966 3.299230 0.390686 16 1 0 -1.630076 3.479192 -0.147328 17 1 0 -2.912742 1.418962 -0.752429 18 7 0 -2.042377 -0.857697 0.516629 19 8 0 -1.422661 -1.190523 1.487123 20 8 0 -3.178034 -1.051222 0.181490 21 1 0 -1.445514 -0.518655 -1.509793 22 8 0 0.278794 -2.232878 -0.917449 23 1 0 2.708981 -2.349970 -0.006226 24 1 0 2.937681 -1.155441 -1.276909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167164 0.6757488 0.4711965 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.0017393753 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000052 -0.000004 0.000033 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(RB3LYP) = -667.098248165 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0093 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 -0.000001630 -0.000002810 0.000000796 2 6 0.000007019 0.000007002 0.000000119 3 6 -0.000001663 -0.000000938 0.000000165 4 6 0.000004385 -0.000003228 0.000002087 5 6 -0.000002343 0.000001605 -0.000002572 6 6 -0.000002665 -0.000003551 -0.000001339 7 6 -0.000000048 -0.000000301 0.000000411 8 6 -0.000000375 -0.000000009 0.000000246 9 6 -0.000000749 0.000000079 0.000000580 10 6 -0.000000193 -0.000000280 -0.000000473 11 1 -0.000000446 -0.000000497 0.000000397 12 1 -0.000000056 -0.000000759 -0.000000601 13 1 0.000000059 -0.000000983 -0.000000094 14 1 0.000000084 -0.000000179 -0.000000480 15 1 0.000000295 -0.000001337 0.000000021 16 1 0.000000144 0.000001003 0.000000460 17 1 0.000001576 0.000000404 0.000000229 18 7 0.000000659 0.000001384 -0.000003510 19 8 -0.000001366 0.000004893 0.000005120 20 8 -0.000000254 -0.000001114 -0.000001771 21 1 -0.000000942 0.000000616 -0.000001212 22 8 -0.000002178 -0.000002340 0.000001472 23 1 -0.000000430 0.000000709 -0.000000567 24 1 0.000001119 0.000000630 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006339 RMS 0.000001049 Search for a local minimum. Step number 26 out of a maximum of 144 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.81D-09 DEPred=-4.64D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.29D-03 DXMaxT set to 1.34D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00034 0.00267 0.00329 0.00613 0.01036 Eigenvalues --- 0.01282 0.01398 0.01734 0.01820 0.01846 Eigenvalues --- 0.02184 0.02314 0.02953 0.03328 0.03697 Eigenvalues --- 0.04440 0.05036 0.05380 0.05617 0.06041 Eigenvalues --- 0.07418 0.07563 0.08051 0.08095 0.08190 Eigenvalues --- 0.09333 0.09452 0.10728 0.12265 0.15963 Eigenvalues --- 0.16009 0.16092 0.16997 0.19071 0.19985 Eigenvalues --- 0.20805 0.21393 0.22283 0.24099 0.25235 Eigenvalues --- 0.25469 0.26343 0.28229 0.28793 0.29136 Eigenvalues --- 0.29794 0.30223 0.30862 0.31891 0.31914 Eigenvalues --- 0.31942 0.31990 0.32031 0.32406 0.33312 Eigenvalues --- 0.33404 0.34666 0.34823 0.40266 0.48111 Eigenvalues --- 0.51115 0.53868 0.56468 0.72459 0.94396 Eigenvalues --- 1.02560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.85592407D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32248 -0.32248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 -0.00000 0.00000 -0.00000 0.00000 2.85387 R2 2.90412 0.00000 -0.00001 0.00000 -0.00000 2.90411 R3 2.06676 0.00000 0.00000 0.00000 0.00000 2.06677 R4 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 R5 2.85192 -0.00000 0.00000 -0.00000 0.00000 2.85192 R6 2.30159 0.00000 -0.00000 0.00000 0.00000 2.30159 R7 2.76990 -0.00000 0.00003 -0.00000 0.00002 2.76993 R8 2.60877 -0.00000 0.00000 -0.00000 -0.00000 2.60877 R9 2.76091 -0.00000 0.00003 -0.00002 0.00001 2.76092 R10 3.27939 -0.00000 -0.00026 0.00000 -0.00026 3.27913 R11 2.06869 0.00000 0.00001 0.00000 0.00002 2.06870 R12 2.60024 -0.00000 -0.00001 -0.00001 -0.00001 2.60022 R13 2.05359 0.00000 -0.00000 -0.00000 -0.00000 2.05359 R14 2.65864 -0.00000 0.00001 -0.00000 0.00000 2.65864 R15 2.05034 0.00000 -0.00000 0.00000 0.00000 2.05034 R16 2.69571 -0.00000 -0.00000 -0.00000 -0.00000 2.69571 R17 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R18 2.85732 0.00000 0.00000 -0.00000 0.00000 2.85733 R19 2.90383 0.00000 0.00000 -0.00000 0.00000 2.90383 R20 2.07111 0.00000 -0.00000 0.00000 -0.00000 2.07111 R21 2.07985 0.00000 -0.00000 0.00000 -0.00000 2.07985 R22 2.07318 0.00000 -0.00000 0.00000 -0.00000 2.07318 R23 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R24 2.26506 -0.00001 0.00002 -0.00001 0.00001 2.26507 R25 2.26727 -0.00000 0.00002 -0.00000 0.00002 2.26729 A1 1.95888 -0.00000 0.00002 0.00000 0.00002 1.95890 A2 1.88815 0.00000 -0.00001 0.00001 0.00000 1.88815 A3 1.86585 -0.00000 -0.00001 -0.00001 -0.00002 1.86584 A4 1.96320 -0.00000 0.00000 0.00000 0.00000 1.96321 A5 1.92373 0.00000 0.00001 -0.00001 -0.00000 1.92373 A6 1.85872 0.00000 -0.00001 0.00000 -0.00001 1.85871 A7 2.04227 0.00000 0.00001 0.00000 0.00001 2.04228 A8 2.18143 -0.00000 -0.00000 -0.00000 -0.00000 2.18143 A9 2.05916 -0.00000 -0.00001 0.00000 -0.00000 2.05916 A10 2.03936 -0.00000 -0.00000 -0.00000 -0.00000 2.03935 A11 2.13135 0.00000 -0.00000 -0.00000 -0.00000 2.13134 A12 2.11241 0.00000 0.00001 0.00000 0.00001 2.11242 A13 2.06112 -0.00000 -0.00002 0.00000 -0.00002 2.06110 A14 1.93455 -0.00000 0.00007 -0.00000 0.00007 1.93462 A15 1.95476 -0.00000 -0.00006 -0.00001 -0.00007 1.95468 A16 1.79109 0.00000 0.00006 0.00002 0.00008 1.79117 A17 2.00283 0.00000 -0.00006 -0.00000 -0.00006 2.00277 A18 1.66772 -0.00000 0.00005 -0.00000 0.00005 1.66776 A19 2.09910 -0.00000 0.00001 -0.00000 0.00001 2.09911 A20 2.06189 0.00000 -0.00002 0.00001 -0.00001 2.06188 A21 2.12124 -0.00000 0.00001 -0.00001 0.00000 2.12124 A22 2.08085 0.00000 -0.00000 0.00001 0.00000 2.08085 A23 2.10945 -0.00000 0.00000 -0.00001 -0.00000 2.10944 A24 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A25 2.15722 -0.00000 0.00000 -0.00000 -0.00000 2.15722 A26 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 A27 2.05978 0.00000 -0.00000 0.00000 0.00000 2.05978 A28 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A29 2.11576 0.00000 -0.00001 -0.00000 -0.00001 2.11575 A30 2.11319 0.00000 0.00000 0.00000 0.00001 2.11320 A31 1.95266 -0.00000 -0.00001 -0.00000 -0.00001 1.95265 A32 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A33 1.89144 0.00000 0.00000 0.00001 0.00001 1.89145 A34 1.93336 -0.00000 0.00001 -0.00000 0.00000 1.93336 A35 1.92271 0.00000 -0.00000 0.00001 0.00000 1.92271 A36 1.85074 0.00000 0.00000 -0.00000 0.00000 1.85075 A37 1.94557 -0.00000 -0.00001 -0.00000 -0.00001 1.94556 A38 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A39 1.91789 0.00000 0.00000 0.00000 0.00001 1.91789 A40 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90833 A41 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A42 1.86365 -0.00000 0.00000 -0.00000 0.00000 1.86365 A43 2.01903 0.00000 0.00002 0.00001 0.00003 2.01906 A44 1.95810 0.00000 0.00003 0.00000 0.00003 1.95813 A45 2.30605 -0.00000 -0.00005 -0.00001 -0.00005 2.30599 D1 0.50055 -0.00000 -0.00014 -0.00003 -0.00017 0.50038 D2 -2.66873 0.00000 -0.00021 0.00007 -0.00014 -2.66887 D3 2.67680 -0.00000 -0.00013 -0.00002 -0.00015 2.67664 D4 -0.49248 0.00000 -0.00021 0.00008 -0.00012 -0.49261 D5 -1.61071 -0.00000 -0.00016 -0.00001 -0.00017 -1.61088 D6 1.50319 0.00000 -0.00023 0.00009 -0.00014 1.50305 D7 -0.94914 0.00000 0.00004 0.00001 0.00004 -0.94910 D8 1.16671 0.00000 0.00004 0.00000 0.00004 1.16674 D9 -3.07302 0.00000 0.00004 0.00000 0.00004 -3.07298 D10 -3.08332 0.00000 0.00003 -0.00001 0.00002 -3.08330 D11 -0.96748 -0.00000 0.00003 -0.00001 0.00002 -0.96746 D12 1.07598 -0.00000 0.00004 -0.00001 0.00002 1.07600 D13 1.12846 -0.00000 0.00004 -0.00001 0.00003 1.12849 D14 -3.03888 -0.00000 0.00004 -0.00001 0.00003 -3.03886 D15 -0.99543 -0.00000 0.00005 -0.00001 0.00003 -0.99540 D16 3.12300 0.00000 0.00011 0.00001 0.00013 3.12313 D17 -0.00599 0.00000 0.00017 0.00004 0.00021 -0.00577 D18 0.00709 -0.00000 0.00018 -0.00008 0.00010 0.00719 D19 -3.12189 -0.00000 0.00024 -0.00005 0.00019 -3.12170 D20 -3.06879 0.00000 0.00003 0.00003 0.00006 -3.06872 D21 1.15629 -0.00000 -0.00010 0.00001 -0.00009 1.15620 D22 -0.68321 0.00000 -0.00016 0.00002 -0.00014 -0.68335 D23 0.06034 0.00000 -0.00003 0.00001 -0.00002 0.06032 D24 -1.99776 -0.00000 -0.00016 -0.00002 -0.00017 -1.99794 D25 2.44592 0.00000 -0.00022 -0.00001 -0.00023 2.44570 D26 3.08599 -0.00000 -0.00011 -0.00001 -0.00011 3.08587 D27 -0.03781 -0.00000 -0.00008 -0.00002 -0.00010 -0.03791 D28 -0.04248 0.00000 -0.00004 0.00002 -0.00002 -0.04250 D29 3.11691 0.00000 -0.00002 0.00000 -0.00001 3.11690 D30 -0.03146 -0.00000 0.00009 -0.00003 0.00006 -0.03140 D31 -3.12671 -0.00000 0.00009 -0.00003 0.00006 -3.12665 D32 2.10126 -0.00000 0.00021 -0.00002 0.00020 2.10146 D33 -0.99398 -0.00000 0.00021 -0.00002 0.00020 -0.99378 D34 -2.39705 0.00000 0.00028 -0.00001 0.00027 -2.39677 D35 0.79089 0.00000 0.00028 -0.00001 0.00027 0.79117 D36 0.23905 -0.00000 -0.00017 -0.00007 -0.00024 0.23882 D37 -2.90732 0.00000 -0.00016 -0.00007 -0.00024 -2.90755 D38 -1.97725 -0.00000 -0.00022 -0.00008 -0.00031 -1.97756 D39 1.15956 0.00000 -0.00022 -0.00009 -0.00030 1.15926 D40 2.26515 -0.00000 -0.00019 -0.00009 -0.00028 2.26487 D41 -0.88123 -0.00000 -0.00019 -0.00009 -0.00028 -0.88150 D42 -0.01285 0.00000 -0.00007 0.00002 -0.00005 -0.01290 D43 -3.12762 -0.00000 -0.00001 -0.00006 -0.00006 -3.12768 D44 3.08078 0.00000 -0.00007 0.00002 -0.00005 3.08073 D45 -0.03398 -0.00000 -0.00001 -0.00005 -0.00007 -0.03405 D46 0.03258 -0.00000 -0.00001 0.00002 0.00000 0.03259 D47 -3.10253 -0.00000 -0.00001 0.00001 -0.00001 -3.10254 D48 -3.13557 0.00000 -0.00007 0.00009 0.00002 -3.13555 D49 0.01250 0.00000 -0.00007 0.00008 0.00001 0.01250 D50 -0.00428 -0.00000 0.00007 -0.00003 0.00004 -0.00424 D51 3.11955 -0.00000 0.00004 -0.00002 0.00003 3.11957 D52 3.13086 -0.00000 0.00007 -0.00002 0.00004 3.13091 D53 -0.02850 -0.00000 0.00004 -0.00001 0.00003 -0.02846 D54 -0.41550 -0.00000 -0.00003 -0.00001 -0.00003 -0.41553 D55 -2.56484 -0.00000 -0.00003 0.00000 -0.00003 -2.56487 D56 1.70773 -0.00000 -0.00004 0.00000 -0.00004 1.70770 D57 2.74449 -0.00000 -0.00000 -0.00002 -0.00002 2.74447 D58 0.59515 -0.00000 -0.00000 -0.00001 -0.00002 0.59513 D59 -1.41546 -0.00000 -0.00001 -0.00001 -0.00002 -1.41549 D60 0.90045 0.00000 0.00005 0.00001 0.00006 0.90051 D61 -1.21868 0.00000 0.00005 0.00002 0.00007 -1.21861 D62 3.02740 0.00000 0.00005 0.00002 0.00006 3.02746 D63 3.03635 -0.00000 0.00005 0.00000 0.00005 3.03640 D64 0.91722 0.00000 0.00005 0.00001 0.00005 0.91727 D65 -1.11989 0.00000 0.00005 0.00001 0.00005 -1.11983 D66 -1.20468 -0.00000 0.00005 0.00000 0.00006 -1.20462 D67 2.95938 0.00000 0.00005 0.00001 0.00006 2.95944 D68 0.92227 0.00000 0.00005 0.00001 0.00006 0.92233 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-7.264013D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5368 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4658 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.461 -DE/DX = 0.0 ! ! R10 R(4,18) 1.7354 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0947 -DE/DX = 0.0 ! ! R12 R(5,6) 1.376 -DE/DX = 0.0 ! ! R13 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4069 -DE/DX = 0.0 ! ! R15 R(6,16) 1.085 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4265 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0885 -DE/DX = 0.0 ! ! R18 R(8,9) 1.512 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5366 -DE/DX = 0.0 ! ! R20 R(9,13) 1.096 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1006 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0971 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1986 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1998 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.2357 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1829 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.9055 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.4833 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.2215 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.4969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0137 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.9867 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.9814 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8466 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1172 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.0323 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0934 -DE/DX = 0.0 ! ! A14 A(3,4,18) 110.8416 -DE/DX = 0.0 ! ! A15 A(3,4,21) 111.9994 -DE/DX = 0.0 ! ! A16 A(5,4,18) 102.6216 -DE/DX = 0.0 ! ! A17 A(5,4,21) 114.7536 -DE/DX = 0.0 ! ! A18 A(18,4,21) 95.5532 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2695 -DE/DX = 0.0 ! ! A20 A(4,5,17) 118.1376 -DE/DX = 0.0 ! ! A21 A(6,5,17) 121.5379 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.2238 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.8623 -DE/DX = 0.0 ! ! A24 A(7,6,16) 119.8961 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.5997 -DE/DX = 0.0 ! ! A26 A(6,7,15) 118.3828 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.0165 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.691 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.2239 -DE/DX = 0.0 ! ! A30 A(7,8,9) 121.0771 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.8792 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.4179 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.3713 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.7734 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.1632 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.0397 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.473 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6628 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.8869 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3396 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5837 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7791 -DE/DX = 0.0 ! ! A43 A(4,18,19) 115.6819 -DE/DX = 0.0 ! ! A44 A(4,18,20) 112.1907 -DE/DX = 0.0 ! ! A45 A(19,18,20) 132.1266 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 28.6796 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -152.9068 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 153.3692 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -28.2173 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -92.2868 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 86.1267 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.3816 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.8474 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.0713 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.6613 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.4323 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.649 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.6559 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.1152 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.0338 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.9347 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.343 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) 0.4065 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) -178.8712 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -175.8286 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 66.2505 -DE/DX = 0.0 ! ! D22 D(2,3,4,21) -39.1451 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 3.4575 -DE/DX = 0.0 ! ! D24 D(8,3,4,18) -114.4635 -DE/DX = 0.0 ! ! D25 D(8,3,4,21) 140.1409 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) 176.8141 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -2.1664 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) -2.4338 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 178.5857 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.8028 -DE/DX = 0.0 ! ! D31 D(3,4,5,17) -179.1471 -DE/DX = 0.0 ! ! D32 D(18,4,5,6) 120.3935 -DE/DX = 0.0 ! ! D33 D(18,4,5,17) -56.9509 -DE/DX = 0.0 ! ! D34 D(21,4,5,6) -137.3408 -DE/DX = 0.0 ! ! D35 D(21,4,5,17) 45.3148 -DE/DX = 0.0 ! ! D36 D(3,4,18,19) 13.6968 -DE/DX = 0.0 ! ! D37 D(3,4,18,20) -166.5769 -DE/DX = 0.0 ! ! D38 D(5,4,18,19) -113.2881 -DE/DX = 0.0 ! ! D39 D(5,4,18,20) 66.4381 -DE/DX = 0.0 ! ! D40 D(21,4,18,19) 129.7833 -DE/DX = 0.0 ! ! D41 D(21,4,18,20) -50.4905 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -0.7365 -DE/DX = 0.0 ! ! D43 D(4,5,6,16) -179.1994 -DE/DX = 0.0 ! ! D44 D(17,5,6,7) 176.5158 -DE/DX = 0.0 ! ! D45 D(17,5,6,16) -1.9471 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 1.867 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) -177.7621 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -179.655 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) 0.7159 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -0.2451 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 178.7369 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 179.3853 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.6327 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.8061 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -146.9547 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 97.846 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 157.2479 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 34.0993 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -81.0999 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.5919 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -69.8251 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.4572 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 173.9699 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 52.5529 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -64.1648 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -69.0232 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 169.5598 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 52.8421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036564 0.119766 -0.070520 2 6 0 -0.144940 0.070089 1.434970 3 6 0 1.145906 -0.007849 2.212938 4 6 0 1.037517 -0.031605 3.674502 5 6 0 2.271609 -0.012989 4.456309 6 6 0 3.493518 -0.011620 3.823635 7 6 0 3.539165 -0.044117 2.417861 8 6 0 2.377450 -0.040354 1.590014 9 6 0 2.493331 -0.047935 0.082449 10 6 0 1.222546 -0.594246 -0.586810 11 1 0 1.142913 -1.670772 -0.391025 12 1 0 1.299304 -0.475443 -1.670945 13 1 0 3.370897 -0.634456 -0.212592 14 1 0 2.687710 0.981246 -0.255695 15 1 0 4.512804 -0.079995 1.932455 16 1 0 4.416005 -0.010881 4.394792 17 1 0 2.192489 -0.044839 5.539670 18 7 0 0.269465 -1.491621 4.213012 19 8 0 0.173996 -2.361085 3.393501 20 8 0 -0.064629 -1.430064 5.363698 21 1 0 0.254075 0.640730 4.038582 22 8 0 -1.188127 0.115797 2.061925 23 1 0 -0.955867 -0.295848 -0.492767 24 1 0 -0.014680 1.183704 -0.355173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510203 0.000000 3 C 2.574627 1.509169 0.000000 4 C 3.898943 2.534571 1.465770 0.000000 5 C 5.083058 3.869768 2.509970 1.461011 0.000000 6 C 5.257679 4.353248 2.847040 2.460605 1.375987 7 C 4.359443 3.814675 2.402290 2.799561 2.400612 8 C 2.934362 2.529563 1.380504 2.478020 2.868379 9 C 2.540058 2.967105 2.521139 3.875887 4.379616 10 C 1.536792 2.529615 2.861525 4.302276 5.183767 11 H 2.167929 2.832564 3.089651 4.384801 5.245841 12 H 2.167989 3.468451 3.914936 5.370226 6.221132 13 H 3.492825 3.946131 3.350584 4.573575 4.836662 14 H 2.863234 3.422347 3.074023 4.381261 4.833697 15 H 4.974793 4.686640 3.379330 3.887761 3.375986 16 H 6.307255 5.437769 3.931163 3.454480 2.145279 17 H 6.039040 4.724970 3.487671 2.193852 1.086712 18 N 4.586815 3.213750 2.640081 1.735380 2.500825 19 O 4.265959 3.138180 2.806432 2.500221 3.323116 20 O 5.650973 4.206164 3.662702 2.454343 2.879143 21 H 4.152180 2.695114 2.132837 1.094701 2.161548 22 O 2.423517 1.217949 2.342179 2.752385 4.209446 23 H 1.093684 2.123130 3.438202 4.627044 5.915232 24 H 1.101576 2.112278 3.059731 4.338476 5.459813 6 7 8 9 10 6 C 0.000000 7 C 1.406890 0.000000 8 C 2.497097 1.426508 0.000000 9 C 3.872746 2.558893 1.512031 0.000000 10 C 4.994876 3.833721 2.525700 1.536638 0.000000 11 H 5.103086 4.034584 2.847255 2.163655 1.097078 12 H 5.934653 4.682025 3.462016 2.163990 1.093323 13 H 4.085840 2.701130 2.142261 1.095983 2.181070 14 H 4.275049 2.987349 2.132269 1.100609 2.176814 15 H 2.149460 1.088521 2.163001 2.738945 4.175757 16 H 1.084991 2.162917 3.467471 4.721690 5.945995 17 H 2.153731 3.399886 3.953986 5.465507 6.227069 18 N 3.568828 4.001096 3.664682 4.908294 4.975132 19 O 4.089526 4.200545 3.673359 4.657579 4.479292 20 O 4.128461 4.856556 4.704863 6.028684 6.145239 21 H 3.311458 3.726603 3.311810 4.597773 4.884399 22 O 5.003764 4.743369 3.600059 4.183092 3.651205 23 H 6.205573 5.361011 3.938815 3.505610 2.200766 24 H 5.585579 4.671946 3.317282 2.828174 2.178415 11 12 13 14 15 11 H 0.000000 12 H 1.758256 0.000000 13 H 2.463676 2.538419 0.000000 14 H 3.072118 2.460192 1.754736 0.000000 15 H 4.391503 4.844322 2.492511 3.040593 0.000000 16 H 6.030955 6.835409 4.765406 5.059482 2.465208 17 H 6.238462 7.278472 5.901255 5.906297 4.289183 18 N 4.689580 6.059219 5.471707 5.650869 5.019915 19 O 3.967111 5.520016 5.119114 5.550367 5.115006 20 O 5.884975 7.228957 6.597791 6.705771 5.877840 21 H 5.074888 5.910757 5.423390 4.947661 4.805412 22 O 3.826557 4.524510 5.149854 4.598094 5.705761 23 H 2.511104 2.550717 4.349027 3.868181 5.986206 24 H 3.080477 2.492104 3.845539 2.711789 5.227647 16 17 18 19 20 16 H 0.000000 17 H 2.501184 0.000000 18 N 4.406748 2.747948 0.000000 19 O 4.951837 3.747712 1.198616 0.000000 20 O 4.798848 2.654128 1.199786 2.192126 0.000000 21 H 4.227665 2.545725 2.139528 3.071390 2.479051 22 O 6.071624 4.852739 3.055412 3.124647 3.814924 23 H 7.268181 6.809218 5.007561 4.543663 6.031495 24 H 6.604558 6.413274 5.301548 5.162721 6.288065 21 22 23 24 21 H 0.000000 22 O 2.502533 0.000000 23 H 4.782704 2.598047 0.000000 24 H 4.435328 2.891325 1.758931 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444683 -1.332464 -0.307845 2 6 0 0.955983 -1.286654 -0.557623 3 6 0 0.271402 0.046196 -0.377479 4 6 0 -1.169179 0.091839 -0.644168 5 6 0 -1.842166 1.386424 -0.568712 6 6 0 -1.137319 2.515202 -0.218869 7 6 0 0.233035 2.404264 0.079731 8 6 0 0.960611 1.179525 0.005078 9 6 0 2.440389 1.130830 0.311875 10 6 0 2.895010 -0.279900 0.717358 11 1 0 2.482243 -0.525128 1.703799 12 1 0 3.983609 -0.299635 0.816942 13 1 0 2.673119 1.855817 1.100170 14 1 0 2.990879 1.464914 -0.580699 15 1 0 0.768966 3.299230 0.390686 16 1 0 -1.630076 3.479192 -0.147328 17 1 0 -2.912742 1.418962 -0.752429 18 7 0 -2.042377 -0.857697 0.516629 19 8 0 -1.422661 -1.190523 1.487123 20 8 0 -3.178034 -1.051222 0.181490 21 1 0 -1.445514 -0.518655 -1.509793 22 8 0 0.278794 -2.232878 -0.917449 23 1 0 2.708981 -2.349970 -0.006226 24 1 0 2.937681 -1.155441 -1.276909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167164 0.6757488 0.4711965 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39215 -19.39154 -19.30806 -14.77304 -10.44217 Alpha occ. eigenvalues -- -10.43731 -10.43648 -10.43326 -10.41563 -10.41274 Alpha occ. eigenvalues -- -10.40633 -10.35814 -10.33863 -10.33807 -1.43221 Alpha occ. eigenvalues -- -1.27492 -1.20686 -1.07892 -1.00133 -0.97917 Alpha occ. eigenvalues -- -0.93424 -0.88951 -0.85848 -0.80852 -0.80089 Alpha occ. eigenvalues -- -0.77334 -0.73261 -0.72678 -0.72066 -0.70132 Alpha occ. eigenvalues -- -0.68394 -0.67447 -0.64549 -0.63897 -0.61960 Alpha occ. eigenvalues -- -0.59871 -0.58859 -0.58216 -0.57433 -0.56768 Alpha occ. eigenvalues -- -0.55120 -0.53111 -0.51281 -0.50716 -0.49552 Alpha occ. eigenvalues -- -0.49419 -0.48785 -0.47135 -0.45485 -0.41327 Alpha virt. eigenvalues -- -0.33655 -0.24017 -0.22131 -0.16369 -0.14329 Alpha virt. eigenvalues -- -0.07973 -0.05463 -0.03495 -0.02915 -0.01611 Alpha virt. eigenvalues -- -0.00009 0.00331 0.00687 0.02417 0.03704 Alpha virt. eigenvalues -- 0.03938 0.04433 0.05125 0.07381 0.08319 Alpha virt. eigenvalues -- 0.09531 0.09830 0.10805 0.13584 0.15728 Alpha virt. eigenvalues -- 0.20371 0.20494 0.23134 0.28585 0.30924 Alpha virt. eigenvalues -- 0.31253 0.32454 0.32801 0.35073 0.36049 Alpha virt. eigenvalues -- 0.37518 0.38937 0.39492 0.40110 0.40887 Alpha virt. eigenvalues -- 0.41142 0.42536 0.45088 0.46057 0.47054 Alpha virt. eigenvalues -- 0.48571 0.51024 0.51952 0.53267 0.54055 Alpha virt. eigenvalues -- 0.57483 0.58163 0.59178 0.61175 0.62851 Alpha virt. eigenvalues -- 0.63264 0.63715 0.65450 0.66123 0.66888 Alpha virt. eigenvalues -- 0.68471 0.69598 0.69830 0.71370 0.72412 Alpha virt. eigenvalues -- 0.74154 0.75226 0.76852 0.77116 0.78862 Alpha virt. eigenvalues -- 0.79357 0.81474 0.81839 0.82834 0.85508 Alpha virt. eigenvalues -- 0.86340 0.87819 0.90682 0.93270 0.95230 Alpha virt. eigenvalues -- 0.95627 0.96502 0.97125 1.01241 1.04316 Alpha virt. eigenvalues -- 1.05992 1.08056 1.11545 1.17493 1.18972 Alpha virt. eigenvalues -- 1.19513 1.22439 1.23346 1.25242 1.26429 Alpha virt. eigenvalues -- 1.29020 1.29600 1.35762 1.39273 1.40899 Alpha virt. eigenvalues -- 1.42717 1.47174 1.48451 1.52002 1.54892 Alpha virt. eigenvalues -- 1.55439 1.56847 1.59239 1.59833 1.61725 Alpha virt. eigenvalues -- 1.63857 1.64427 1.66655 1.67381 1.68729 Alpha virt. eigenvalues -- 1.69740 1.72170 1.72694 1.75249 1.76398 Alpha virt. eigenvalues -- 1.77082 1.78616 1.82316 1.83087 1.84032 Alpha virt. eigenvalues -- 1.87954 1.88474 1.92433 1.93154 1.96259 Alpha virt. eigenvalues -- 1.97493 2.01629 2.02044 2.03683 2.06050 Alpha virt. eigenvalues -- 2.09264 2.10011 2.14024 2.16647 2.20525 Alpha virt. eigenvalues -- 2.22159 2.23593 2.26226 2.28904 2.30248 Alpha virt. eigenvalues -- 2.36914 2.39128 2.39464 2.42638 2.44445 Alpha virt. eigenvalues -- 2.44848 2.48260 2.50275 2.54736 2.56494 Alpha virt. eigenvalues -- 2.57732 2.61974 2.62505 2.68221 2.72051 Alpha virt. eigenvalues -- 2.73358 2.81930 2.85866 2.87265 2.98823 Alpha virt. eigenvalues -- 3.12788 3.47226 3.64294 3.71059 3.86553 Alpha virt. eigenvalues -- 3.88918 3.95121 4.02501 4.06434 4.14399 Alpha virt. eigenvalues -- 4.20288 4.28876 4.32986 4.49187 4.56535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283324 0.360581 -0.122911 0.008688 0.000037 -0.000050 2 C 0.360581 4.538682 0.248116 -0.046073 0.005801 -0.000400 3 C -0.122911 0.248116 5.245335 0.270853 -0.035662 -0.032159 4 C 0.008688 -0.046073 0.270853 5.492993 0.323785 -0.024133 5 C 0.000037 0.005801 -0.035662 0.323785 4.963865 0.536834 6 C -0.000050 -0.000400 -0.032159 -0.024133 0.536834 4.857661 7 C 0.000107 0.005617 -0.001096 -0.049776 -0.011875 0.464496 8 C -0.017666 -0.016823 0.513582 -0.045052 -0.027484 -0.025500 9 C -0.039484 -0.022361 -0.053023 0.007317 -0.000365 0.005811 10 C 0.320457 -0.026323 0.001045 -0.000464 -0.000027 -0.000150 11 H -0.040568 -0.002183 0.000974 -0.000256 -0.000002 0.000001 12 H -0.025666 0.002870 0.000255 0.000013 0.000000 0.000001 13 H 0.003956 0.000215 0.003564 -0.000136 0.000014 0.000191 14 H -0.003882 0.000832 -0.004000 -0.000342 0.000023 -0.000169 15 H 0.000021 -0.000051 0.004972 0.000077 0.004857 -0.038296 16 H -0.000000 0.000003 0.000080 0.004399 -0.037047 0.371166 17 H 0.000001 -0.000057 0.003364 -0.041409 0.359736 -0.025692 18 N -0.000056 -0.003205 -0.019049 0.168032 -0.028852 0.001257 19 O 0.000045 0.004097 -0.002095 -0.079293 -0.001776 0.000273 20 O -0.000001 0.000076 0.003796 -0.087439 -0.000890 0.000474 21 H 0.000368 -0.002505 -0.030891 0.345237 -0.022669 0.000912 22 O -0.072871 0.546381 -0.091284 0.006469 0.001336 -0.000036 23 H 0.360252 -0.023412 0.005569 -0.000127 0.000001 -0.000000 24 H 0.358088 -0.026041 0.001220 -0.000343 0.000000 0.000001 7 8 9 10 11 12 1 C 0.000107 -0.017666 -0.039484 0.320457 -0.040568 -0.025666 2 C 0.005617 -0.016823 -0.022361 -0.026323 -0.002183 0.002870 3 C -0.001096 0.513582 -0.053023 0.001045 0.000974 0.000255 4 C -0.049776 -0.045052 0.007317 -0.000464 -0.000256 0.000013 5 C -0.011875 -0.027484 -0.000365 -0.000027 -0.000002 0.000000 6 C 0.464496 -0.025500 0.005811 -0.000150 0.000001 0.000001 7 C 5.010305 0.433036 -0.063254 0.003706 -0.000002 -0.000121 8 C 0.433036 4.811179 0.358485 -0.031884 -0.002189 0.003890 9 C -0.063254 0.358485 5.164000 0.345436 -0.041823 -0.027347 10 C 0.003706 -0.031884 0.345436 5.044771 0.384943 0.375916 11 H -0.000002 -0.002189 -0.041823 0.384943 0.542703 -0.027568 12 H -0.000121 0.003890 -0.027347 0.375916 -0.027568 0.512390 13 H -0.003568 -0.035641 0.372847 -0.028540 -0.003717 -0.001790 14 H -0.001016 -0.027928 0.360891 -0.028945 0.004708 -0.004094 15 H 0.360253 -0.036967 -0.005106 0.000090 -0.000005 -0.000002 16 H -0.032304 0.003237 -0.000080 0.000001 0.000000 -0.000000 17 H 0.003767 0.000409 0.000005 -0.000000 -0.000000 0.000000 18 N -0.001195 0.001378 0.000004 -0.000003 0.000004 -0.000000 19 O 0.000222 -0.000808 0.000020 -0.000043 0.000100 -0.000000 20 O 0.000011 -0.000071 0.000000 -0.000000 0.000000 0.000000 21 H 0.000227 0.001964 -0.000109 -0.000016 0.000000 0.000000 22 O -0.000081 0.004516 0.000134 0.002234 0.000053 -0.000050 23 H 0.000005 0.000073 0.003709 -0.025866 -0.002909 -0.001978 24 H -0.000019 -0.000236 -0.002386 -0.035863 0.004683 -0.004577 13 14 15 16 17 18 1 C 0.003956 -0.003882 0.000021 -0.000000 0.000001 -0.000056 2 C 0.000215 0.000832 -0.000051 0.000003 -0.000057 -0.003205 3 C 0.003564 -0.004000 0.004972 0.000080 0.003364 -0.019049 4 C -0.000136 -0.000342 0.000077 0.004399 -0.041409 0.168032 5 C 0.000014 0.000023 0.004857 -0.037047 0.359736 -0.028852 6 C 0.000191 -0.000169 -0.038296 0.371166 -0.025692 0.001257 7 C -0.003568 -0.001016 0.360253 -0.032304 0.003767 -0.001195 8 C -0.035641 -0.027928 -0.036967 0.003237 0.000409 0.001378 9 C 0.372847 0.360891 -0.005106 -0.000080 0.000005 0.000004 10 C -0.028540 -0.028945 0.000090 0.000001 -0.000000 -0.000003 11 H -0.003717 0.004708 -0.000005 0.000000 -0.000000 0.000004 12 H -0.001790 -0.004094 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.517873 -0.026701 0.003794 -0.000005 -0.000000 0.000002 14 H -0.026701 0.518794 0.000484 0.000002 -0.000000 -0.000001 15 H 0.003794 0.000484 0.478278 -0.004083 -0.000106 -0.000000 16 H -0.000005 0.000002 -0.004083 0.469133 -0.003717 -0.000015 17 H -0.000000 -0.000000 -0.000106 -0.003717 0.449056 -0.003173 18 N 0.000002 -0.000001 -0.000000 -0.000015 -0.003173 5.776135 19 O 0.000000 -0.000000 -0.000001 0.000001 0.000157 0.323247 20 O -0.000000 0.000000 -0.000000 0.000002 0.007451 0.261945 21 H 0.000000 0.000009 0.000013 -0.000093 -0.001221 -0.013748 22 O 0.000002 0.000001 0.000000 -0.000000 0.000010 0.001490 23 H -0.000094 -0.000064 -0.000000 0.000000 -0.000000 -0.000002 24 H -0.000029 0.004118 -0.000001 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000045 -0.000001 0.000368 -0.072871 0.360252 0.358088 2 C 0.004097 0.000076 -0.002505 0.546381 -0.023412 -0.026041 3 C -0.002095 0.003796 -0.030891 -0.091284 0.005569 0.001220 4 C -0.079293 -0.087439 0.345237 0.006469 -0.000127 -0.000343 5 C -0.001776 -0.000890 -0.022669 0.001336 0.000001 0.000000 6 C 0.000273 0.000474 0.000912 -0.000036 -0.000000 0.000001 7 C 0.000222 0.000011 0.000227 -0.000081 0.000005 -0.000019 8 C -0.000808 -0.000071 0.001964 0.004516 0.000073 -0.000236 9 C 0.000020 0.000000 -0.000109 0.000134 0.003709 -0.002386 10 C -0.000043 -0.000000 -0.000016 0.002234 -0.025866 -0.035863 11 H 0.000100 0.000000 0.000000 0.000053 -0.002909 0.004683 12 H -0.000000 0.000000 0.000000 -0.000050 -0.001978 -0.004577 13 H 0.000000 -0.000000 0.000000 0.000002 -0.000094 -0.000029 14 H -0.000000 0.000000 0.000009 0.000001 -0.000064 0.004118 15 H -0.000001 -0.000000 0.000013 0.000000 -0.000000 -0.000001 16 H 0.000001 0.000002 -0.000093 -0.000000 0.000000 0.000000 17 H 0.000157 0.007451 -0.001221 0.000010 -0.000000 -0.000000 18 N 0.323247 0.261945 -0.013748 0.001490 -0.000002 0.000000 19 O 8.092702 -0.080438 0.000826 -0.000958 0.000010 -0.000001 20 O -0.080438 8.135740 -0.001654 -0.000179 0.000000 0.000000 21 H 0.000826 -0.001654 0.418195 0.012021 -0.000007 -0.000025 22 O -0.000958 -0.000179 0.012021 8.003211 0.001452 -0.000294 23 H 0.000010 0.000000 -0.000007 0.001452 0.480214 -0.018848 24 H -0.000001 0.000000 -0.000025 -0.000294 -0.018848 0.514294 Mulliken charges: 1 1 C -0.372770 2 C 0.456165 3 C 0.089445 4 C -0.253018 5 C -0.029640 6 C -0.092494 7 C -0.117446 8 C 0.136500 9 C -0.363319 10 C -0.300477 11 H 0.183051 12 H 0.197857 13 H 0.197763 14 H 0.207279 15 H 0.231780 16 H 0.229320 17 H 0.251421 18 N 0.535806 19 O -0.256287 20 O -0.238825 21 H 0.293165 22 O -0.413558 23 H 0.222023 24 H 0.206257 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055510 2 C 0.456165 3 C 0.089445 4 C 0.040147 5 C 0.221781 6 C 0.136826 7 C 0.114334 8 C 0.136500 9 C 0.041723 10 C 0.080432 18 N 0.535806 19 O -0.256287 20 O -0.238825 22 O -0.413558 Electronic spatial extent (au): = 2417.5653 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2594 Y= 6.8851 Z= -0.8913 Tot= 7.0558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8908 YY= -61.2141 ZZ= -75.1851 XY= -5.8420 XZ= 3.5258 YZ= -0.5552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5392 YY= 2.2159 ZZ= -11.7551 XY= -5.8420 XZ= 3.5258 YZ= -0.5552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3211 YYY= 47.4930 ZZZ= 0.9246 XYY= -7.0407 XXY= 7.0780 XXZ= -3.3328 XZZ= -4.5234 YZZ= -4.4369 YYZ= 9.3453 XYZ= 3.4152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1527.3957 YYYY= -911.1635 ZZZZ= -264.2880 XXXY= -37.9710 XXXZ= 6.9921 YYYX= -13.3948 YYYZ= -6.7828 ZZZX= -6.0842 ZZZY= 4.4798 XXYY= -394.8324 XXZZ= -306.1571 YYZZ= -231.1310 XXYZ= -1.8564 YYXZ= 8.4928 ZZXY= 6.8116 N-N= 8.940017393753D+02 E-N=-3.324914773556D+03 KE= 6.609495527213D+02 B after Tr= 0.090472 -0.032977 -0.095237 Rot= 0.999640 0.015944 0.017627 0.012432 Ang= 3.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 H,5,B16,6,A15,7,D14,0 N,4,B17,5,A16,6,D15,0 O,18,B18,4,A17,5,D16,0 O,18,B19,4,A18,5,D17,0 H,4,B20,5,A19,6,D18,0 O,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.51020328 B2=1.50916949 B3=1.46576984 B4=1.46101076 B5=1.37598682 B6=1.40688959 B7=1.38050398 B8=1.51203098 B9=1.53679172 B10=1.09707801 B11=1.09332267 B12=1.09598265 B13=1.10060887 B14=1.08852141 B15=1.08499073 B16=1.08671246 B17=1.73537952 B18=1.19861623 B19=1.19978608 B20=1.09470137 B21=1.21794918 B22=1.09368445 B23=1.10157589 A1=117.01369332 A2=116.84655497 A3=118.09341298 A4=120.26948838 A5=119.22375013 A6=121.03225735 A7=121.2239159 A8=112.23565601 A9=109.66275066 A10=109.88689117 A11=110.77339864 A12=110.16315839 A13=118.0165083 A14=120.86230464 A15=121.53788414 A16=102.62161225 A17=115.68188496 A18=112.19073166 A19=114.75358334 A20=117.98140651 A21=108.1829314 A22=106.90551926 D1=178.93473203 D2=-175.82856518 D3=-1.80277141 D4=-0.73645219 D5=3.45748632 D6=178.5857485 D7=28.67962655 D8=66.84736552 D9=-176.07130883 D10=173.96989065 D11=-69.02321291 D12=179.38526481 D13=-179.19935789 D14=176.51580902 D15=120.39345516 D16=-113.28814185 D17=66.43810685 D18=-137.3408288 D19=0.40650547 D20=153.36915205 D21=-92.28684023 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+1 ) ortho-arenium 2\\1,1\C,-0.0365642751,0.1197664297,-0.0705204231\C,-0 .1449398074,0.0700893547,1.4349698178\C,1.1459063721,-0.0078485172,2.2 129379278\C,1.0375173551,-0.0316054862,3.6745016979\C,2.2716092507,-0. 0129893234,4.4563092735\C,3.4935179255,-0.0116204913,3.8236347552\C,3. 5391650917,-0.0441171701,2.4178614424\C,2.3774503363,-0.0403544484,1.5 900141322\C,2.4933309239,-0.0479354155,0.0824492441\C,1.2225464245,-0. 5942462703,-0.5868099845\H,1.1429131176,-1.6707716725,-0.3910250385\H, 1.2993043458,-0.4754432314,-1.6709449033\H,3.3708966186,-0.6344564546, -0.2125922639\H,2.6877097823,0.9812463539,-0.255695137\H,4.5128039082, -0.0799949257,1.9324553137\H,4.4160054874,-0.0108810708,4.394792387\H, 2.1924888115,-0.0448393601,5.5396695551\N,0.2694651645,-1.4916207553,4 .2130119769\O,0.1739957648,-2.3610851406,3.3935010571\O,-0.0646288529, -1.43006422,5.363698125\H,0.2540750362,0.6407298871,4.0385818796\O,-1. 1881265611,0.1157968633,2.0619246926\H,-0.9558672958,-0.2958480842,-0. 4927670539\H,-0.0146803678,1.1837041629,-0.3551729008\\Version=ES64L-G 16RevC.01\State=1-A\HF=-667.0982482\RMSD=9.729e-09\RMSF=1.982e-06\Dipo le=2.6190255,0.91084,-0.1307802\Quadrupole=0.6060489,-8.9644738,8.3584 249,1.3934136,3.652031,0.1693411\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 3 hours 27 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 17 minutes 25.6 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:53:17 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.chk" ----------------------------- C10H10O3N(+1) ortho-arenium 2 ----------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0365642751,0.1197664297,-0.0705204231 C,0,-0.1449398074,0.0700893547,1.4349698178 C,0,1.1459063721,-0.0078485172,2.2129379278 C,0,1.0375173551,-0.0316054862,3.6745016979 C,0,2.2716092507,-0.0129893234,4.4563092735 C,0,3.4935179255,-0.0116204913,3.8236347552 C,0,3.5391650917,-0.0441171701,2.4178614424 C,0,2.3774503363,-0.0403544484,1.5900141322 C,0,2.4933309239,-0.0479354155,0.0824492441 C,0,1.2225464245,-0.5942462703,-0.5868099845 H,0,1.1429131176,-1.6707716725,-0.3910250385 H,0,1.2993043458,-0.4754432314,-1.6709449033 H,0,3.3708966186,-0.6344564546,-0.2125922639 H,0,2.6877097823,0.9812463539,-0.255695137 H,0,4.5128039082,-0.0799949257,1.9324553137 H,0,4.4160054874,-0.0108810708,4.394792387 H,0,2.1924888115,-0.0448393601,5.5396695551 N,0,0.2694651645,-1.4916207553,4.2130119769 O,0,0.1739957648,-2.3610851406,3.3935010571 O,0,-0.0646288529,-1.43006422,5.363698125 H,0,0.2540750362,0.6407298871,4.0385818796 O,0,-1.1881265611,0.1157968633,2.0619246926 H,0,-0.9558672958,-0.2958480842,-0.4927670539 H,0,-0.0146803678,1.1837041629,-0.3551729008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5368 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1016 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5092 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4658 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3805 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.461 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.7354 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.376 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4069 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.085 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4265 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.512 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5366 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.096 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1986 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1998 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.2357 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.1829 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.9055 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.4833 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.2215 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.4969 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0137 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.9867 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 117.9814 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.8466 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.1172 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 121.0323 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.0934 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 110.8416 calculate D2E/DX2 analytically ! ! A15 A(3,4,21) 111.9994 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 102.6216 calculate D2E/DX2 analytically ! ! A17 A(5,4,21) 114.7536 calculate D2E/DX2 analytically ! ! A18 A(18,4,21) 95.5532 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2695 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 118.1376 calculate D2E/DX2 analytically ! ! A21 A(6,5,17) 121.5379 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.2238 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 120.8623 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 119.8961 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 123.5997 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 118.3828 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 118.0165 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 117.691 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.2239 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 121.0771 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 111.8792 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 109.4179 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 108.3713 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 110.7734 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 110.1632 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 106.0397 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.473 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 109.6628 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 109.8869 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.3396 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.5837 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.7791 calculate D2E/DX2 analytically ! ! A43 A(4,18,19) 115.6819 calculate D2E/DX2 analytically ! ! A44 A(4,18,20) 112.1907 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 132.1266 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 28.6796 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -152.9068 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 153.3692 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -28.2173 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -92.2868 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 86.1267 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -54.3816 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 66.8474 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -176.0713 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -176.6613 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -55.4323 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 61.649 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 64.6559 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -174.1152 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -57.0338 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.9347 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -0.343 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) 0.4065 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) -178.8712 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -175.8286 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,18) 66.2505 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,21) -39.1451 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 3.4575 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,18) -114.4635 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,21) 140.1409 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) 176.8141 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -2.1664 calculate D2E/DX2 analytically ! ! D28 D(4,3,8,7) -2.4338 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) 178.5857 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -1.8028 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,17) -179.1471 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,6) 120.3935 calculate D2E/DX2 analytically ! ! D33 D(18,4,5,17) -56.9509 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,6) -137.3408 calculate D2E/DX2 analytically ! ! D35 D(21,4,5,17) 45.3148 calculate D2E/DX2 analytically ! ! D36 D(3,4,18,19) 13.6968 calculate D2E/DX2 analytically ! ! D37 D(3,4,18,20) -166.5769 calculate D2E/DX2 analytically ! ! D38 D(5,4,18,19) -113.2881 calculate D2E/DX2 analytically ! ! D39 D(5,4,18,20) 66.4381 calculate D2E/DX2 analytically ! ! D40 D(21,4,18,19) 129.7833 calculate D2E/DX2 analytically ! ! D41 D(21,4,18,20) -50.4905 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) -0.7365 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,16) -179.1994 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,7) 176.5158 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,16) -1.9471 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 1.867 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,15) -177.7621 calculate D2E/DX2 analytically ! ! D48 D(16,6,7,8) -179.655 calculate D2E/DX2 analytically ! ! D49 D(16,6,7,15) 0.7159 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) -0.2451 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 178.7369 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) 179.3853 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) -1.6327 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -23.8061 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -146.9547 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 97.846 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 157.2479 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 34.0993 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -81.0999 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 51.5919 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -69.8251 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 173.4572 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 173.9699 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 52.5529 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -64.1648 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -69.0232 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 169.5598 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 52.8421 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036564 0.119766 -0.070520 2 6 0 -0.144940 0.070089 1.434970 3 6 0 1.145906 -0.007849 2.212938 4 6 0 1.037517 -0.031605 3.674502 5 6 0 2.271609 -0.012989 4.456309 6 6 0 3.493518 -0.011620 3.823635 7 6 0 3.539165 -0.044117 2.417861 8 6 0 2.377450 -0.040354 1.590014 9 6 0 2.493331 -0.047935 0.082449 10 6 0 1.222546 -0.594246 -0.586810 11 1 0 1.142913 -1.670772 -0.391025 12 1 0 1.299304 -0.475443 -1.670945 13 1 0 3.370897 -0.634456 -0.212592 14 1 0 2.687710 0.981246 -0.255695 15 1 0 4.512804 -0.079995 1.932455 16 1 0 4.416005 -0.010881 4.394792 17 1 0 2.192489 -0.044839 5.539670 18 7 0 0.269465 -1.491621 4.213012 19 8 0 0.173996 -2.361085 3.393501 20 8 0 -0.064629 -1.430064 5.363698 21 1 0 0.254075 0.640730 4.038582 22 8 0 -1.188127 0.115797 2.061925 23 1 0 -0.955867 -0.295848 -0.492767 24 1 0 -0.014680 1.183704 -0.355173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510203 0.000000 3 C 2.574627 1.509169 0.000000 4 C 3.898943 2.534571 1.465770 0.000000 5 C 5.083058 3.869768 2.509970 1.461011 0.000000 6 C 5.257679 4.353248 2.847040 2.460605 1.375987 7 C 4.359443 3.814675 2.402290 2.799561 2.400612 8 C 2.934362 2.529563 1.380504 2.478020 2.868379 9 C 2.540058 2.967105 2.521139 3.875887 4.379616 10 C 1.536792 2.529615 2.861525 4.302276 5.183767 11 H 2.167929 2.832564 3.089651 4.384801 5.245841 12 H 2.167989 3.468451 3.914936 5.370226 6.221132 13 H 3.492825 3.946131 3.350584 4.573575 4.836662 14 H 2.863234 3.422347 3.074023 4.381261 4.833697 15 H 4.974793 4.686640 3.379330 3.887761 3.375986 16 H 6.307255 5.437769 3.931163 3.454480 2.145279 17 H 6.039040 4.724970 3.487671 2.193852 1.086712 18 N 4.586815 3.213750 2.640081 1.735380 2.500825 19 O 4.265959 3.138180 2.806432 2.500221 3.323116 20 O 5.650973 4.206164 3.662702 2.454343 2.879143 21 H 4.152180 2.695114 2.132837 1.094701 2.161548 22 O 2.423517 1.217949 2.342179 2.752385 4.209446 23 H 1.093684 2.123130 3.438202 4.627044 5.915232 24 H 1.101576 2.112278 3.059731 4.338476 5.459813 6 7 8 9 10 6 C 0.000000 7 C 1.406890 0.000000 8 C 2.497097 1.426508 0.000000 9 C 3.872746 2.558893 1.512031 0.000000 10 C 4.994876 3.833721 2.525700 1.536638 0.000000 11 H 5.103086 4.034584 2.847255 2.163655 1.097078 12 H 5.934653 4.682025 3.462016 2.163990 1.093323 13 H 4.085840 2.701130 2.142261 1.095983 2.181070 14 H 4.275049 2.987349 2.132269 1.100609 2.176814 15 H 2.149460 1.088521 2.163001 2.738945 4.175757 16 H 1.084991 2.162917 3.467471 4.721690 5.945995 17 H 2.153731 3.399886 3.953986 5.465507 6.227069 18 N 3.568828 4.001096 3.664682 4.908294 4.975132 19 O 4.089526 4.200545 3.673359 4.657579 4.479292 20 O 4.128461 4.856556 4.704863 6.028684 6.145239 21 H 3.311458 3.726603 3.311810 4.597773 4.884399 22 O 5.003764 4.743369 3.600059 4.183092 3.651205 23 H 6.205573 5.361011 3.938815 3.505610 2.200766 24 H 5.585579 4.671946 3.317282 2.828174 2.178415 11 12 13 14 15 11 H 0.000000 12 H 1.758256 0.000000 13 H 2.463676 2.538419 0.000000 14 H 3.072118 2.460192 1.754736 0.000000 15 H 4.391503 4.844322 2.492511 3.040593 0.000000 16 H 6.030955 6.835409 4.765406 5.059482 2.465208 17 H 6.238462 7.278472 5.901255 5.906297 4.289183 18 N 4.689580 6.059219 5.471707 5.650869 5.019915 19 O 3.967111 5.520016 5.119114 5.550367 5.115006 20 O 5.884975 7.228957 6.597791 6.705771 5.877840 21 H 5.074888 5.910757 5.423390 4.947661 4.805412 22 O 3.826557 4.524510 5.149854 4.598094 5.705761 23 H 2.511104 2.550717 4.349027 3.868181 5.986206 24 H 3.080477 2.492104 3.845539 2.711789 5.227647 16 17 18 19 20 16 H 0.000000 17 H 2.501184 0.000000 18 N 4.406748 2.747948 0.000000 19 O 4.951837 3.747712 1.198616 0.000000 20 O 4.798848 2.654128 1.199786 2.192126 0.000000 21 H 4.227665 2.545725 2.139528 3.071390 2.479051 22 O 6.071624 4.852739 3.055412 3.124647 3.814924 23 H 7.268181 6.809218 5.007561 4.543663 6.031495 24 H 6.604558 6.413274 5.301548 5.162721 6.288065 21 22 23 24 21 H 0.000000 22 O 2.502533 0.000000 23 H 4.782704 2.598047 0.000000 24 H 4.435328 2.891325 1.758931 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444683 -1.332464 -0.307845 2 6 0 0.955983 -1.286654 -0.557623 3 6 0 0.271402 0.046196 -0.377479 4 6 0 -1.169179 0.091839 -0.644168 5 6 0 -1.842166 1.386424 -0.568712 6 6 0 -1.137319 2.515202 -0.218869 7 6 0 0.233035 2.404264 0.079731 8 6 0 0.960611 1.179525 0.005078 9 6 0 2.440389 1.130830 0.311875 10 6 0 2.895010 -0.279900 0.717358 11 1 0 2.482243 -0.525128 1.703799 12 1 0 3.983609 -0.299635 0.816942 13 1 0 2.673119 1.855817 1.100170 14 1 0 2.990879 1.464914 -0.580699 15 1 0 0.768966 3.299230 0.390686 16 1 0 -1.630076 3.479192 -0.147328 17 1 0 -2.912742 1.418962 -0.752429 18 7 0 -2.042377 -0.857697 0.516629 19 8 0 -1.422661 -1.190523 1.487123 20 8 0 -3.178034 -1.051222 0.181490 21 1 0 -1.445514 -0.518655 -1.509793 22 8 0 0.278794 -2.232878 -0.917449 23 1 0 2.708981 -2.349970 -0.006226 24 1 0 2.937681 -1.155441 -1.276909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0167164 0.6757488 0.4711965 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 894.0017393753 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572030/Gau-15403.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(RB3LYP) = -667.098248165 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 230 NOA= 50 NOB= 50 NVA= 180 NVB= 180 **** Warning!!: The smallest alpha delta epsilon is 0.76715418D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=365566129. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.99D+02 1.01D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.08D+02 3.56D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.03D+00 1.68D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 4.12D-03 1.55D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 7.32D-06 3.35D-04. 65 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 8.47D-09 8.37D-06. 13 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 7.06D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 5.26D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 75 vectors. Isotropic polarizability for W= 0.000000 123.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39215 -19.39154 -19.30806 -14.77304 -10.44217 Alpha occ. eigenvalues -- -10.43731 -10.43648 -10.43326 -10.41563 -10.41274 Alpha occ. eigenvalues -- -10.40633 -10.35814 -10.33863 -10.33807 -1.43221 Alpha occ. eigenvalues -- -1.27492 -1.20686 -1.07892 -1.00133 -0.97917 Alpha occ. eigenvalues -- -0.93424 -0.88951 -0.85848 -0.80852 -0.80089 Alpha occ. eigenvalues -- -0.77334 -0.73261 -0.72678 -0.72066 -0.70132 Alpha occ. eigenvalues -- -0.68394 -0.67447 -0.64549 -0.63897 -0.61960 Alpha occ. eigenvalues -- -0.59871 -0.58859 -0.58216 -0.57433 -0.56768 Alpha occ. eigenvalues -- -0.55120 -0.53111 -0.51281 -0.50716 -0.49552 Alpha occ. eigenvalues -- -0.49419 -0.48785 -0.47135 -0.45485 -0.41327 Alpha virt. eigenvalues -- -0.33655 -0.24017 -0.22131 -0.16369 -0.14329 Alpha virt. eigenvalues -- -0.07973 -0.05463 -0.03495 -0.02915 -0.01611 Alpha virt. eigenvalues -- -0.00009 0.00331 0.00687 0.02417 0.03704 Alpha virt. eigenvalues -- 0.03938 0.04433 0.05125 0.07381 0.08319 Alpha virt. eigenvalues -- 0.09531 0.09830 0.10805 0.13584 0.15728 Alpha virt. eigenvalues -- 0.20371 0.20494 0.23134 0.28585 0.30924 Alpha virt. eigenvalues -- 0.31253 0.32454 0.32801 0.35073 0.36049 Alpha virt. eigenvalues -- 0.37518 0.38937 0.39492 0.40110 0.40887 Alpha virt. eigenvalues -- 0.41142 0.42536 0.45088 0.46057 0.47054 Alpha virt. eigenvalues -- 0.48571 0.51024 0.51952 0.53267 0.54055 Alpha virt. eigenvalues -- 0.57483 0.58163 0.59178 0.61175 0.62851 Alpha virt. eigenvalues -- 0.63264 0.63715 0.65450 0.66123 0.66888 Alpha virt. eigenvalues -- 0.68471 0.69598 0.69830 0.71370 0.72412 Alpha virt. eigenvalues -- 0.74154 0.75226 0.76852 0.77116 0.78862 Alpha virt. eigenvalues -- 0.79357 0.81474 0.81839 0.82834 0.85508 Alpha virt. eigenvalues -- 0.86340 0.87819 0.90682 0.93270 0.95230 Alpha virt. eigenvalues -- 0.95627 0.96502 0.97125 1.01241 1.04316 Alpha virt. eigenvalues -- 1.05992 1.08056 1.11545 1.17493 1.18972 Alpha virt. eigenvalues -- 1.19513 1.22439 1.23346 1.25242 1.26429 Alpha virt. eigenvalues -- 1.29020 1.29600 1.35762 1.39273 1.40899 Alpha virt. eigenvalues -- 1.42717 1.47174 1.48451 1.52002 1.54892 Alpha virt. eigenvalues -- 1.55439 1.56847 1.59239 1.59833 1.61725 Alpha virt. eigenvalues -- 1.63857 1.64427 1.66655 1.67381 1.68729 Alpha virt. eigenvalues -- 1.69740 1.72170 1.72694 1.75249 1.76398 Alpha virt. eigenvalues -- 1.77082 1.78616 1.82316 1.83087 1.84032 Alpha virt. eigenvalues -- 1.87954 1.88474 1.92433 1.93154 1.96259 Alpha virt. eigenvalues -- 1.97493 2.01629 2.02044 2.03683 2.06050 Alpha virt. eigenvalues -- 2.09264 2.10011 2.14024 2.16647 2.20525 Alpha virt. eigenvalues -- 2.22159 2.23593 2.26226 2.28904 2.30248 Alpha virt. eigenvalues -- 2.36914 2.39128 2.39464 2.42638 2.44445 Alpha virt. eigenvalues -- 2.44848 2.48260 2.50275 2.54736 2.56494 Alpha virt. eigenvalues -- 2.57732 2.61974 2.62505 2.68221 2.72051 Alpha virt. eigenvalues -- 2.73358 2.81930 2.85866 2.87265 2.98823 Alpha virt. eigenvalues -- 3.12788 3.47226 3.64294 3.71059 3.86553 Alpha virt. eigenvalues -- 3.88918 3.95121 4.02501 4.06434 4.14399 Alpha virt. eigenvalues -- 4.20288 4.28876 4.32986 4.49187 4.56535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283325 0.360580 -0.122911 0.008688 0.000037 -0.000050 2 C 0.360580 4.538683 0.248115 -0.046073 0.005801 -0.000400 3 C -0.122911 0.248115 5.245337 0.270853 -0.035662 -0.032159 4 C 0.008688 -0.046073 0.270853 5.492992 0.323785 -0.024133 5 C 0.000037 0.005801 -0.035662 0.323785 4.963866 0.536834 6 C -0.000050 -0.000400 -0.032159 -0.024133 0.536834 4.857662 7 C 0.000107 0.005617 -0.001096 -0.049776 -0.011875 0.464496 8 C -0.017666 -0.016823 0.513582 -0.045052 -0.027484 -0.025500 9 C -0.039484 -0.022361 -0.053023 0.007317 -0.000365 0.005811 10 C 0.320457 -0.026323 0.001045 -0.000464 -0.000027 -0.000150 11 H -0.040568 -0.002183 0.000974 -0.000256 -0.000002 0.000001 12 H -0.025666 0.002870 0.000255 0.000013 0.000000 0.000001 13 H 0.003956 0.000215 0.003564 -0.000136 0.000014 0.000191 14 H -0.003882 0.000832 -0.004000 -0.000342 0.000023 -0.000169 15 H 0.000021 -0.000051 0.004972 0.000077 0.004857 -0.038296 16 H -0.000000 0.000003 0.000080 0.004399 -0.037047 0.371166 17 H 0.000001 -0.000057 0.003364 -0.041409 0.359736 -0.025692 18 N -0.000056 -0.003205 -0.019049 0.168032 -0.028852 0.001257 19 O 0.000045 0.004097 -0.002095 -0.079293 -0.001776 0.000273 20 O -0.000001 0.000076 0.003796 -0.087439 -0.000890 0.000474 21 H 0.000368 -0.002505 -0.030891 0.345237 -0.022669 0.000912 22 O -0.072871 0.546382 -0.091284 0.006469 0.001336 -0.000036 23 H 0.360252 -0.023412 0.005569 -0.000127 0.000001 -0.000000 24 H 0.358088 -0.026041 0.001220 -0.000343 0.000000 0.000001 7 8 9 10 11 12 1 C 0.000107 -0.017666 -0.039484 0.320457 -0.040568 -0.025666 2 C 0.005617 -0.016823 -0.022361 -0.026323 -0.002183 0.002870 3 C -0.001096 0.513582 -0.053023 0.001045 0.000974 0.000255 4 C -0.049776 -0.045052 0.007317 -0.000464 -0.000256 0.000013 5 C -0.011875 -0.027484 -0.000365 -0.000027 -0.000002 0.000000 6 C 0.464496 -0.025500 0.005811 -0.000150 0.000001 0.000001 7 C 5.010304 0.433036 -0.063254 0.003706 -0.000002 -0.000121 8 C 0.433036 4.811178 0.358485 -0.031884 -0.002189 0.003890 9 C -0.063254 0.358485 5.164000 0.345436 -0.041823 -0.027347 10 C 0.003706 -0.031884 0.345436 5.044771 0.384943 0.375917 11 H -0.000002 -0.002189 -0.041823 0.384943 0.542703 -0.027568 12 H -0.000121 0.003890 -0.027347 0.375917 -0.027568 0.512390 13 H -0.003568 -0.035641 0.372847 -0.028540 -0.003717 -0.001790 14 H -0.001016 -0.027928 0.360891 -0.028945 0.004708 -0.004094 15 H 0.360253 -0.036967 -0.005106 0.000090 -0.000005 -0.000002 16 H -0.032304 0.003237 -0.000080 0.000001 0.000000 -0.000000 17 H 0.003767 0.000409 0.000005 -0.000000 -0.000000 0.000000 18 N -0.001195 0.001378 0.000004 -0.000003 0.000004 -0.000000 19 O 0.000222 -0.000808 0.000020 -0.000043 0.000100 -0.000000 20 O 0.000011 -0.000071 0.000000 -0.000000 0.000000 0.000000 21 H 0.000227 0.001964 -0.000109 -0.000016 0.000000 0.000000 22 O -0.000081 0.004516 0.000134 0.002234 0.000053 -0.000050 23 H 0.000005 0.000073 0.003709 -0.025866 -0.002909 -0.001978 24 H -0.000019 -0.000236 -0.002386 -0.035863 0.004683 -0.004577 13 14 15 16 17 18 1 C 0.003956 -0.003882 0.000021 -0.000000 0.000001 -0.000056 2 C 0.000215 0.000832 -0.000051 0.000003 -0.000057 -0.003205 3 C 0.003564 -0.004000 0.004972 0.000080 0.003364 -0.019049 4 C -0.000136 -0.000342 0.000077 0.004399 -0.041409 0.168032 5 C 0.000014 0.000023 0.004857 -0.037047 0.359736 -0.028852 6 C 0.000191 -0.000169 -0.038296 0.371166 -0.025692 0.001257 7 C -0.003568 -0.001016 0.360253 -0.032304 0.003767 -0.001195 8 C -0.035641 -0.027928 -0.036967 0.003237 0.000409 0.001378 9 C 0.372847 0.360891 -0.005106 -0.000080 0.000005 0.000004 10 C -0.028540 -0.028945 0.000090 0.000001 -0.000000 -0.000003 11 H -0.003717 0.004708 -0.000005 0.000000 -0.000000 0.000004 12 H -0.001790 -0.004094 -0.000002 -0.000000 0.000000 -0.000000 13 H 0.517873 -0.026701 0.003794 -0.000005 -0.000000 0.000002 14 H -0.026701 0.518794 0.000484 0.000002 -0.000000 -0.000001 15 H 0.003794 0.000484 0.478278 -0.004083 -0.000106 -0.000000 16 H -0.000005 0.000002 -0.004083 0.469133 -0.003717 -0.000015 17 H -0.000000 -0.000000 -0.000106 -0.003717 0.449056 -0.003173 18 N 0.000002 -0.000001 -0.000000 -0.000015 -0.003173 5.776135 19 O 0.000000 -0.000000 -0.000001 0.000001 0.000157 0.323247 20 O -0.000000 0.000000 -0.000000 0.000002 0.007452 0.261945 21 H 0.000000 0.000009 0.000013 -0.000093 -0.001221 -0.013748 22 O 0.000002 0.000001 0.000000 -0.000000 0.000010 0.001490 23 H -0.000094 -0.000064 -0.000000 0.000000 -0.000000 -0.000002 24 H -0.000029 0.004118 -0.000001 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000045 -0.000001 0.000368 -0.072871 0.360252 0.358088 2 C 0.004097 0.000076 -0.002505 0.546382 -0.023412 -0.026041 3 C -0.002095 0.003796 -0.030891 -0.091284 0.005569 0.001220 4 C -0.079293 -0.087439 0.345237 0.006469 -0.000127 -0.000343 5 C -0.001776 -0.000890 -0.022669 0.001336 0.000001 0.000000 6 C 0.000273 0.000474 0.000912 -0.000036 -0.000000 0.000001 7 C 0.000222 0.000011 0.000227 -0.000081 0.000005 -0.000019 8 C -0.000808 -0.000071 0.001964 0.004516 0.000073 -0.000236 9 C 0.000020 0.000000 -0.000109 0.000134 0.003709 -0.002386 10 C -0.000043 -0.000000 -0.000016 0.002234 -0.025866 -0.035863 11 H 0.000100 0.000000 0.000000 0.000053 -0.002909 0.004683 12 H -0.000000 0.000000 0.000000 -0.000050 -0.001978 -0.004577 13 H 0.000000 -0.000000 0.000000 0.000002 -0.000094 -0.000029 14 H -0.000000 0.000000 0.000009 0.000001 -0.000064 0.004118 15 H -0.000001 -0.000000 0.000013 0.000000 -0.000000 -0.000001 16 H 0.000001 0.000002 -0.000093 -0.000000 0.000000 0.000000 17 H 0.000157 0.007452 -0.001221 0.000010 -0.000000 -0.000000 18 N 0.323247 0.261945 -0.013748 0.001490 -0.000002 0.000000 19 O 8.092702 -0.080438 0.000826 -0.000958 0.000010 -0.000001 20 O -0.080438 8.135740 -0.001654 -0.000179 0.000000 0.000000 21 H 0.000826 -0.001654 0.418195 0.012021 -0.000007 -0.000025 22 O -0.000958 -0.000179 0.012021 8.003210 0.001452 -0.000294 23 H 0.000010 0.000000 -0.000007 0.001452 0.480214 -0.018848 24 H -0.000001 0.000000 -0.000025 -0.000294 -0.018848 0.514294 Mulliken charges: 1 1 C -0.372771 2 C 0.456164 3 C 0.089444 4 C -0.253017 5 C -0.029641 6 C -0.092494 7 C -0.117445 8 C 0.136501 9 C -0.363319 10 C -0.300477 11 H 0.183051 12 H 0.197857 13 H 0.197763 14 H 0.207279 15 H 0.231780 16 H 0.229320 17 H 0.251421 18 N 0.535807 19 O -0.256287 20 O -0.238825 21 H 0.293165 22 O -0.413557 23 H 0.222024 24 H 0.206257 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055510 2 C 0.456164 3 C 0.089444 4 C 0.040148 5 C 0.221780 6 C 0.136826 7 C 0.114335 8 C 0.136501 9 C 0.041723 10 C 0.080432 18 N 0.535807 19 O -0.256287 20 O -0.238825 22 O -0.413557 APT charges: 1 1 C -0.068084 2 C 0.734802 3 C -0.027856 4 C -0.452037 5 C 0.134089 6 C -0.234519 7 C 0.450285 8 C -0.143258 9 C 0.054065 10 C 0.088736 11 H -0.000871 12 H 0.013513 13 H 0.011422 14 H 0.014553 15 H 0.089337 16 H 0.100444 17 H 0.097757 18 N 1.613144 19 O -0.559290 20 O -0.646899 21 H 0.213151 22 O -0.544366 23 H 0.036452 24 H 0.025429 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006203 2 C 0.734802 3 C -0.027856 4 C -0.238885 5 C 0.231846 6 C -0.134075 7 C 0.539622 8 C -0.143258 9 C 0.080040 10 C 0.101379 18 N 1.613144 19 O -0.559290 20 O -0.646899 22 O -0.544366 Electronic spatial extent (au): = 2417.5652 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2594 Y= 6.8851 Z= -0.8913 Tot= 7.0558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8909 YY= -61.2140 ZZ= -75.1851 XY= -5.8420 XZ= 3.5258 YZ= -0.5552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5391 YY= 2.2159 ZZ= -11.7551 XY= -5.8420 XZ= 3.5258 YZ= -0.5552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3211 YYY= 47.4930 ZZZ= 0.9246 XYY= -7.0407 XXY= 7.0780 XXZ= -3.3328 XZZ= -4.5234 YZZ= -4.4369 YYZ= 9.3453 XYZ= 3.4152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1527.3957 YYYY= -911.1633 ZZZZ= -264.2880 XXXY= -37.9710 XXXZ= 6.9921 YYYX= -13.3947 YYYZ= -6.7827 ZZZX= -6.0842 ZZZY= 4.4798 XXYY= -394.8324 XXZZ= -306.1570 YYZZ= -231.1309 XXYZ= -1.8564 YYXZ= 8.4928 ZZXY= 6.8116 N-N= 8.940017393753D+02 E-N=-3.324914777090D+03 KE= 6.609495519686D+02 Exact polarizability: 151.258 8.501 142.639 5.370 -0.438 75.971 Approx polarizability: 259.073 43.367 280.914 19.958 -3.658 138.897 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 --- -3.7859 -0.8843 0.0010 0.0011 0.0013 3.9143 Low frequencies --- 20.7724 58.4313 76.6586 Diagonal vibrational polarizability: 352.4472941 258.7117201 84.2341687 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 -- 20.7697 58.4311 76.6585 Red. masses -- 7.2852 7.4694 4.3348 Frc consts -- 0.0019 0.0150 0.0150 IR Inten -- 7.2566 4.4496 5.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.17 0.02 0.03 -0.10 0.09 0.10 -0.19 2 6 0.01 -0.01 -0.08 -0.02 -0.01 0.14 0.06 -0.00 -0.02 3 6 0.01 -0.01 -0.10 0.01 0.02 0.08 0.02 -0.03 -0.00 4 6 0.04 0.01 -0.16 0.01 0.04 0.07 0.04 -0.04 -0.06 5 6 0.02 -0.01 -0.12 0.02 0.04 0.11 0.03 -0.05 -0.13 6 6 -0.03 -0.05 0.09 0.03 0.03 0.12 -0.01 -0.04 -0.08 7 6 -0.05 -0.06 0.16 0.05 0.03 0.04 -0.04 -0.03 0.04 8 6 -0.02 -0.04 0.05 0.04 0.03 -0.01 -0.02 -0.03 0.07 9 6 -0.03 -0.04 0.11 0.07 0.05 -0.15 -0.04 0.01 0.15 10 6 0.00 -0.08 -0.05 0.15 0.06 -0.19 0.06 -0.01 -0.06 11 1 0.02 -0.20 -0.08 0.31 0.07 -0.12 0.12 -0.18 -0.08 12 1 0.00 -0.06 -0.06 0.17 0.08 -0.35 0.07 0.04 -0.11 13 1 -0.08 -0.13 0.21 0.14 0.06 -0.17 -0.14 -0.10 0.29 14 1 -0.01 0.09 0.17 -0.03 0.06 -0.21 -0.02 0.21 0.24 15 1 -0.08 -0.09 0.30 0.07 0.02 0.01 -0.07 -0.03 0.10 16 1 -0.04 -0.06 0.16 0.04 0.03 0.15 -0.02 -0.04 -0.12 17 1 0.04 0.01 -0.25 0.02 0.06 0.12 0.04 -0.05 -0.21 18 7 0.00 0.06 0.04 -0.06 -0.06 -0.12 -0.07 0.03 0.05 19 8 -0.05 0.43 0.19 -0.17 -0.08 -0.06 -0.04 -0.11 -0.03 20 8 0.10 -0.22 -0.08 -0.02 -0.08 -0.27 -0.12 0.23 0.11 21 1 -0.03 -0.09 -0.06 0.04 0.14 -0.02 0.02 -0.14 0.02 22 8 -0.02 -0.05 0.06 -0.08 -0.06 0.40 0.07 -0.06 0.12 23 1 0.09 0.00 -0.31 0.10 0.05 -0.12 0.23 0.08 -0.38 24 1 -0.03 0.19 -0.17 -0.14 0.03 -0.18 -0.03 0.32 -0.21 4 5 6 A A A Frequencies -- 113.8947 123.2159 190.8592 Red. masses -- 8.6095 3.5193 6.2884 Frc consts -- 0.0658 0.0315 0.1350 IR Inten -- 1.5074 16.6146 102.0860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.01 -0.05 0.13 0.02 0.06 -0.03 2 6 -0.11 0.01 0.02 0.02 -0.02 -0.00 0.03 0.07 -0.10 3 6 -0.02 0.07 -0.15 0.02 -0.00 -0.12 0.06 0.09 -0.19 4 6 -0.02 0.09 -0.14 0.04 -0.00 -0.15 0.10 0.12 -0.17 5 6 -0.03 0.08 -0.04 0.01 -0.03 -0.08 0.09 0.05 -0.03 6 6 -0.02 0.06 0.01 -0.06 -0.06 0.18 0.09 0.05 0.07 7 6 -0.02 0.04 0.00 -0.06 -0.06 0.19 0.11 0.08 -0.06 8 6 -0.02 0.04 -0.05 -0.01 -0.01 -0.05 0.08 0.07 -0.14 9 6 -0.06 -0.04 0.13 0.02 0.02 -0.16 0.05 0.00 -0.03 10 6 -0.16 -0.09 0.08 0.01 0.07 0.00 -0.13 -0.01 0.11 11 1 -0.27 -0.15 0.02 0.02 0.19 0.04 -0.41 0.02 0.01 12 1 -0.17 -0.14 0.19 0.01 0.07 -0.00 -0.16 -0.10 0.39 13 1 -0.14 -0.11 0.22 0.11 0.13 -0.29 0.04 0.05 -0.07 14 1 0.07 0.01 0.23 -0.06 -0.13 -0.27 0.17 -0.13 -0.01 15 1 -0.02 0.02 0.07 -0.11 -0.10 0.39 0.12 0.07 -0.07 16 1 -0.01 0.06 0.07 -0.11 -0.10 0.34 0.06 0.02 0.17 17 1 -0.03 0.09 -0.04 0.03 -0.02 -0.18 0.10 0.10 -0.06 18 7 0.19 -0.03 -0.08 -0.02 0.04 -0.01 -0.16 -0.16 0.19 19 8 0.36 -0.09 -0.21 0.03 0.02 -0.06 -0.14 -0.17 0.13 20 8 0.15 -0.05 0.09 -0.04 0.13 0.05 -0.09 -0.14 0.05 21 1 -0.08 0.13 -0.14 -0.01 -0.07 -0.08 -0.10 -0.10 0.06 22 8 -0.20 -0.03 0.31 0.04 -0.04 0.04 0.01 0.02 0.05 23 1 -0.07 -0.02 -0.16 -0.08 -0.02 0.30 0.01 0.04 -0.10 24 1 -0.11 0.15 -0.02 0.09 -0.23 0.14 0.11 0.19 0.04 7 8 9 A A A Frequencies -- 205.2734 278.4155 285.9610 Red. masses -- 3.6063 2.6054 3.9368 Frc consts -- 0.0895 0.1190 0.1897 IR Inten -- 21.9094 11.1684 12.3757 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.06 -0.00 -0.03 0.08 0.03 0.09 -0.02 2 6 0.06 -0.04 -0.05 -0.00 -0.03 0.00 0.00 -0.04 0.03 3 6 0.00 -0.05 -0.06 -0.03 -0.02 -0.10 -0.10 -0.06 0.08 4 6 -0.04 -0.05 0.06 -0.04 0.06 -0.10 -0.11 0.06 0.05 5 6 -0.05 -0.04 0.21 -0.02 0.06 0.07 0.02 0.17 -0.06 6 6 -0.03 -0.04 0.12 0.02 0.04 0.07 0.10 0.12 -0.07 7 6 0.02 -0.03 -0.11 0.05 0.00 -0.10 0.04 -0.03 0.11 8 6 0.00 -0.03 -0.12 -0.02 -0.04 -0.04 -0.05 -0.08 0.05 9 6 -0.02 -0.02 -0.01 -0.05 0.02 0.12 -0.03 -0.04 -0.10 10 6 -0.13 -0.01 0.10 0.13 0.04 -0.04 -0.03 0.03 0.05 11 1 -0.37 -0.03 -0.01 0.40 -0.01 0.06 -0.13 0.06 0.01 12 1 -0.15 -0.04 0.36 0.16 0.13 -0.30 -0.04 0.03 0.14 13 1 -0.09 0.02 -0.03 -0.25 -0.09 0.29 0.09 0.12 -0.29 14 1 0.09 -0.09 0.02 0.01 0.28 0.26 -0.14 -0.24 -0.25 15 1 0.07 -0.02 -0.22 0.13 -0.01 -0.21 0.11 -0.11 0.24 16 1 -0.04 -0.05 0.22 0.04 0.05 0.16 0.20 0.18 -0.17 17 1 -0.09 -0.07 0.40 -0.04 0.09 0.16 0.04 0.28 -0.17 18 7 0.03 0.07 -0.07 -0.06 -0.01 -0.01 -0.06 0.01 -0.02 19 8 -0.02 0.09 -0.02 0.02 0.03 -0.05 0.06 0.02 -0.08 20 8 -0.00 0.11 -0.05 -0.07 -0.06 0.06 -0.07 -0.13 0.08 21 1 -0.07 0.10 -0.04 -0.15 0.09 -0.09 -0.12 0.16 -0.03 22 8 0.11 -0.11 0.04 0.07 -0.07 -0.02 0.15 -0.12 -0.01 23 1 0.17 0.06 -0.20 -0.08 -0.01 0.23 0.14 0.08 -0.18 24 1 0.09 0.29 -0.01 0.01 -0.22 0.06 -0.04 0.28 -0.02 10 11 12 A A A Frequencies -- 358.5223 392.6574 416.6408 Red. masses -- 5.1784 4.0829 4.2766 Frc consts -- 0.3922 0.3709 0.4374 IR Inten -- 3.6947 5.7096 20.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.11 0.10 -0.00 0.06 -0.14 -0.04 2 6 -0.01 -0.09 -0.10 -0.12 -0.14 0.13 0.06 -0.03 0.04 3 6 0.00 -0.02 -0.15 -0.02 -0.09 0.15 -0.01 0.03 0.12 4 6 -0.01 0.06 0.08 0.08 0.01 -0.07 0.07 0.12 -0.09 5 6 0.01 0.10 0.04 0.10 0.01 -0.10 -0.04 0.06 -0.05 6 6 0.03 0.14 -0.13 0.03 -0.03 0.18 -0.16 0.10 0.11 7 6 -0.05 -0.01 0.12 0.07 -0.01 -0.08 -0.08 0.16 -0.12 8 6 -0.07 -0.01 -0.05 0.01 -0.04 -0.04 -0.10 0.08 0.15 9 6 -0.12 0.06 0.02 -0.04 0.12 0.01 -0.06 -0.11 -0.04 10 6 -0.06 0.06 -0.07 -0.08 0.12 -0.03 -0.03 -0.14 -0.05 11 1 -0.01 0.05 -0.05 -0.07 0.15 -0.01 -0.04 -0.17 -0.06 12 1 -0.06 0.10 -0.11 -0.08 0.06 -0.05 -0.03 -0.05 -0.01 13 1 -0.23 -0.03 0.14 -0.15 0.08 0.07 0.22 -0.10 -0.13 14 1 -0.07 0.23 0.11 -0.00 0.21 0.07 -0.20 -0.24 -0.17 15 1 -0.05 -0.12 0.43 0.17 -0.01 -0.26 -0.01 0.24 -0.49 16 1 0.07 0.17 -0.22 0.01 -0.05 0.30 -0.21 0.07 0.13 17 1 -0.00 0.08 0.10 0.14 0.05 -0.34 -0.01 -0.01 -0.20 18 7 0.12 0.02 0.09 0.04 0.00 0.04 0.01 0.02 0.06 19 8 -0.06 -0.13 0.17 0.02 -0.04 0.04 0.01 -0.04 0.02 20 8 0.17 0.10 -0.13 0.07 0.04 -0.04 0.05 0.02 -0.04 21 1 -0.16 0.09 0.11 0.10 -0.08 0.00 0.05 0.01 -0.01 22 8 0.05 -0.17 -0.00 -0.07 -0.10 -0.12 0.15 -0.06 0.01 23 1 -0.09 -0.01 0.25 0.19 0.14 -0.14 -0.03 -0.15 -0.01 24 1 0.08 -0.27 0.04 -0.33 0.28 -0.08 0.07 -0.19 -0.04 13 14 15 A A A Frequencies -- 440.4400 460.9323 516.0894 Red. masses -- 3.1296 3.8014 3.8256 Frc consts -- 0.3577 0.4759 0.6003 IR Inten -- 2.0185 12.9148 16.6905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.05 0.00 0.03 0.00 0.14 -0.03 -0.02 2 6 -0.06 0.08 0.04 0.01 0.01 -0.12 0.10 0.12 -0.02 3 6 -0.09 0.02 -0.10 0.02 -0.04 -0.06 -0.08 -0.07 0.04 4 6 -0.07 0.03 -0.09 0.09 -0.04 -0.13 -0.11 -0.09 0.07 5 6 -0.10 0.02 -0.01 0.11 -0.07 0.13 0.05 0.06 -0.11 6 6 -0.01 -0.04 0.00 0.11 -0.01 -0.04 0.06 -0.02 0.13 7 6 0.01 -0.08 -0.05 0.07 0.01 -0.02 0.07 -0.06 -0.04 8 6 -0.01 -0.08 0.03 -0.12 -0.08 0.29 -0.09 -0.09 -0.09 9 6 0.02 -0.11 -0.01 -0.13 0.03 -0.02 -0.17 -0.06 -0.03 10 6 0.14 -0.03 0.12 -0.05 0.10 -0.01 -0.02 0.02 -0.03 11 1 0.39 -0.05 0.21 -0.03 0.10 0.00 -0.11 -0.04 -0.07 12 1 0.17 0.00 -0.18 -0.05 0.15 -0.03 -0.03 0.18 0.12 13 1 0.13 0.09 -0.23 0.12 0.17 -0.23 -0.34 -0.10 0.06 14 1 -0.09 -0.35 -0.16 -0.42 -0.12 -0.27 -0.11 0.09 0.07 15 1 0.03 -0.07 -0.13 0.20 0.04 -0.32 0.21 -0.10 -0.17 16 1 0.06 -0.01 0.03 0.08 -0.01 -0.17 0.11 0.00 0.14 17 1 -0.10 0.07 0.01 0.07 -0.09 0.34 0.11 0.21 -0.39 18 7 0.06 0.00 0.05 -0.00 -0.04 -0.01 0.03 0.04 0.01 19 8 -0.02 -0.06 0.08 0.01 0.03 -0.01 -0.01 -0.04 0.03 20 8 0.09 0.06 -0.07 -0.01 0.03 -0.00 0.04 0.00 -0.02 21 1 -0.15 -0.03 -0.01 -0.01 -0.04 -0.09 -0.10 -0.05 0.04 22 8 0.02 0.04 -0.01 -0.09 0.01 0.03 -0.02 0.18 0.06 23 1 0.01 0.05 -0.27 -0.02 0.06 0.11 -0.08 -0.03 0.19 24 1 -0.17 0.40 0.04 0.11 -0.04 0.05 0.31 -0.25 0.03 16 17 18 A A A Frequencies -- 545.6481 558.1282 618.0728 Red. masses -- 3.2238 5.2539 4.2940 Frc consts -- 0.5655 0.9643 0.9665 IR Inten -- 3.9557 11.5144 3.5526 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.03 -0.20 0.02 0.01 -0.05 0.03 0.03 2 6 0.06 -0.12 0.13 -0.05 0.15 0.16 -0.02 -0.01 -0.14 3 6 0.05 -0.06 -0.02 -0.07 0.06 0.01 0.04 0.02 -0.08 4 6 0.08 0.01 -0.04 0.02 -0.14 -0.04 0.02 -0.09 0.19 5 6 0.07 0.01 0.06 0.16 -0.11 0.05 0.13 -0.07 -0.05 6 6 -0.03 0.12 -0.04 0.12 -0.03 -0.03 -0.00 -0.01 0.06 7 6 -0.06 0.06 0.02 0.08 0.15 0.07 0.00 0.13 0.00 8 6 -0.08 0.02 -0.13 -0.06 0.10 -0.11 -0.03 0.06 -0.03 9 6 -0.13 -0.07 -0.03 -0.15 -0.11 -0.03 -0.06 -0.04 0.02 10 6 0.06 -0.02 0.07 -0.09 -0.09 -0.09 0.04 -0.01 0.08 11 1 0.22 -0.07 0.12 0.10 -0.12 -0.01 0.38 -0.05 0.21 12 1 0.08 0.21 -0.06 -0.07 -0.01 -0.29 0.08 0.08 -0.30 13 1 -0.14 0.00 -0.09 -0.16 -0.17 0.03 0.01 0.08 -0.11 14 1 -0.08 -0.15 -0.03 -0.07 -0.05 0.04 -0.04 -0.21 -0.03 15 1 -0.06 -0.04 0.30 0.03 0.10 0.33 0.02 0.15 -0.09 16 1 -0.12 0.07 0.04 -0.07 -0.14 0.01 -0.15 -0.08 0.02 17 1 0.04 -0.10 0.21 0.13 -0.06 0.23 0.14 -0.10 -0.09 18 7 -0.00 -0.03 -0.01 0.03 -0.10 -0.05 -0.12 0.25 0.12 19 8 -0.01 0.01 0.01 -0.00 0.04 0.02 0.07 -0.04 -0.10 20 8 -0.01 -0.00 0.02 -0.01 0.04 0.01 -0.01 -0.09 -0.08 21 1 -0.01 0.08 -0.06 0.05 -0.12 -0.07 -0.00 -0.31 0.35 22 8 -0.12 0.08 -0.06 0.22 0.03 0.01 -0.03 -0.08 0.01 23 1 0.48 -0.05 -0.28 -0.29 -0.03 -0.11 -0.02 -0.00 -0.11 24 1 -0.08 0.35 -0.03 -0.35 0.03 -0.06 0.02 0.20 0.10 19 20 21 A A A Frequencies -- 634.1952 705.0787 742.8805 Red. masses -- 4.4400 4.2937 3.0780 Frc consts -- 1.0522 1.2577 1.0008 IR Inten -- 113.5395 16.2192 45.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.13 0.09 -0.01 0.08 0.04 -0.05 2 6 0.01 0.05 0.16 -0.00 0.11 -0.15 -0.04 -0.00 -0.14 3 6 -0.00 -0.03 0.06 0.06 -0.09 0.13 -0.14 -0.02 0.23 4 6 0.09 0.14 -0.12 0.22 0.14 0.09 -0.05 -0.00 -0.12 5 6 -0.05 -0.04 0.08 0.08 0.02 0.02 -0.02 -0.02 -0.02 6 6 0.03 -0.05 -0.10 -0.09 0.10 0.00 0.05 -0.02 -0.06 7 6 -0.02 -0.15 -0.01 -0.11 -0.18 -0.06 0.05 0.10 0.01 8 6 0.02 -0.08 -0.01 0.02 -0.10 -0.11 -0.00 0.05 -0.08 9 6 -0.03 -0.01 -0.03 -0.06 -0.05 -0.00 0.01 -0.01 0.02 10 6 -0.05 0.00 -0.08 -0.02 -0.01 0.04 0.07 0.01 0.08 11 1 -0.26 0.02 -0.16 0.26 -0.05 0.14 0.08 -0.06 0.06 12 1 -0.08 -0.02 0.16 0.01 0.00 -0.29 0.08 0.05 0.06 13 1 -0.10 -0.09 0.07 -0.14 0.05 -0.07 -0.02 0.09 -0.06 14 1 -0.03 0.15 0.02 0.02 -0.15 0.01 0.07 -0.11 0.02 15 1 -0.08 -0.21 0.24 -0.03 -0.26 0.01 -0.08 0.05 0.38 16 1 0.08 -0.04 0.13 -0.01 0.14 0.02 -0.11 -0.13 0.36 17 1 -0.13 -0.17 0.52 0.10 -0.25 -0.14 -0.10 0.01 0.42 18 7 -0.13 0.22 0.19 -0.02 -0.10 -0.02 -0.01 -0.05 0.04 19 8 0.09 -0.05 -0.07 0.03 0.05 -0.01 0.05 0.01 0.02 20 8 0.02 -0.06 -0.11 -0.04 0.02 0.01 0.01 0.04 -0.05 21 1 -0.04 -0.18 0.16 0.27 0.20 0.03 0.04 -0.15 -0.04 22 8 0.06 0.09 0.00 0.03 0.01 0.05 -0.06 -0.07 0.01 23 1 -0.00 0.00 0.04 -0.39 0.05 0.06 -0.16 0.04 0.17 24 1 -0.12 -0.10 -0.09 0.14 -0.03 0.11 0.37 -0.20 0.07 22 23 24 A A A Frequencies -- 756.6455 787.4736 826.7868 Red. masses -- 4.2871 3.6066 2.0063 Frc consts -- 1.4461 1.3177 0.8080 IR Inten -- 236.7111 17.7290 40.0179 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.01 -0.04 0.05 -0.01 -0.01 -0.02 -0.00 2 6 -0.01 -0.02 0.03 -0.03 0.05 0.03 0.02 -0.01 0.03 3 6 -0.03 0.04 -0.04 -0.07 -0.12 -0.03 0.04 0.01 -0.08 4 6 -0.02 0.06 0.08 -0.05 -0.16 -0.07 -0.03 -0.04 0.11 5 6 -0.06 -0.04 0.07 0.18 -0.01 0.05 0.01 0.06 -0.13 6 6 0.02 -0.07 0.03 -0.10 0.21 0.01 -0.00 0.05 -0.02 7 6 0.01 0.01 0.05 -0.10 0.04 0.00 0.01 -0.03 -0.09 8 6 -0.00 0.02 -0.02 -0.08 -0.09 0.01 0.00 -0.02 0.07 9 6 -0.02 -0.01 -0.02 0.18 0.04 -0.03 0.00 0.03 0.04 10 6 0.02 0.00 0.00 0.12 -0.03 0.02 -0.02 0.01 -0.03 11 1 -0.04 0.02 -0.02 -0.29 0.09 -0.12 -0.03 -0.03 -0.04 12 1 0.01 0.06 0.09 0.08 -0.34 0.40 -0.03 -0.02 -0.01 13 1 -0.08 -0.06 0.04 0.00 -0.06 0.12 0.14 0.08 -0.05 14 1 0.03 0.07 0.04 0.18 0.25 0.05 -0.12 -0.07 -0.07 15 1 0.04 0.09 -0.21 0.07 -0.03 -0.08 -0.04 -0.11 0.24 16 1 0.14 0.03 -0.52 -0.24 0.15 -0.11 -0.09 -0.05 0.71 17 1 0.05 0.12 -0.53 0.18 -0.08 0.01 -0.09 -0.01 0.42 18 7 -0.12 -0.23 0.13 -0.02 -0.00 0.04 -0.02 -0.10 0.01 19 8 0.22 0.10 0.01 0.04 -0.00 0.01 0.06 0.03 0.02 20 8 -0.09 0.11 -0.19 -0.01 0.01 -0.05 -0.04 0.03 -0.04 21 1 -0.15 -0.04 0.21 -0.25 -0.08 -0.06 0.03 -0.18 0.19 22 8 -0.01 -0.01 -0.02 0.00 0.02 0.00 0.01 0.02 -0.00 23 1 0.13 -0.03 -0.04 -0.18 0.02 0.02 0.05 -0.00 0.00 24 1 -0.01 0.04 -0.01 -0.06 -0.09 -0.04 -0.10 -0.01 -0.05 25 26 27 A A A Frequencies -- 860.3714 892.0847 904.6436 Red. masses -- 1.5974 2.5525 2.5493 Frc consts -- 0.6967 1.1968 1.2292 IR Inten -- 0.7624 15.3755 4.6933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.10 -0.05 -0.10 -0.03 0.03 0.19 0.08 2 6 0.05 0.01 -0.10 0.11 -0.01 -0.01 0.05 -0.05 0.01 3 6 -0.01 -0.00 0.05 0.03 -0.07 0.06 0.02 -0.03 0.00 4 6 -0.01 -0.01 -0.02 -0.08 -0.11 -0.10 -0.03 -0.05 -0.03 5 6 -0.03 0.02 -0.03 -0.02 0.04 0.05 -0.02 0.01 0.00 6 6 0.01 0.01 -0.01 0.00 0.04 0.01 -0.04 0.05 -0.00 7 6 0.01 0.00 0.02 -0.02 -0.04 0.00 0.00 0.03 0.01 8 6 -0.02 -0.01 0.04 0.03 0.02 -0.05 0.04 -0.01 0.01 9 6 0.02 -0.00 -0.12 0.04 0.16 0.09 0.07 -0.19 0.01 10 6 -0.03 -0.02 -0.00 -0.14 -0.02 0.01 -0.14 0.04 -0.13 11 1 0.07 0.30 0.12 0.33 -0.12 0.18 0.09 -0.02 -0.05 12 1 -0.02 -0.08 -0.13 -0.09 -0.04 -0.50 -0.12 0.03 -0.36 13 1 -0.18 -0.29 0.22 0.26 0.34 -0.15 0.20 -0.39 0.16 14 1 0.11 0.41 0.10 0.05 -0.27 -0.07 0.20 -0.18 0.10 15 1 0.04 0.02 -0.08 0.02 -0.06 0.01 0.00 0.04 0.00 16 1 0.01 0.00 0.09 0.10 0.10 -0.13 -0.05 0.05 -0.04 17 1 -0.07 0.02 0.19 0.01 0.18 -0.09 -0.03 0.01 -0.00 18 7 0.00 -0.01 0.00 -0.02 0.01 0.04 -0.01 -0.00 0.01 19 8 0.01 0.00 0.01 0.03 -0.01 0.02 0.02 -0.00 0.01 20 8 -0.00 0.01 -0.01 -0.01 0.01 -0.04 -0.01 0.00 -0.02 21 1 0.08 -0.09 0.01 -0.18 -0.02 -0.13 -0.06 -0.04 -0.03 22 8 0.01 0.01 0.03 0.03 0.06 0.02 -0.03 0.01 -0.00 23 1 0.14 -0.15 -0.33 0.03 -0.10 -0.12 0.23 0.34 0.43 24 1 -0.03 0.44 0.18 0.01 0.07 0.03 0.16 0.02 0.12 28 29 30 A A A Frequencies -- 978.4559 1029.1845 1040.5910 Red. masses -- 1.4024 2.2738 1.7857 Frc consts -- 0.7910 1.4190 1.1392 IR Inten -- 1.4553 5.8200 2.0921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.09 -0.04 -0.01 -0.04 0.07 0.01 2 6 -0.01 -0.00 0.02 -0.07 0.02 0.03 0.06 -0.04 0.02 3 6 0.03 0.00 0.00 -0.10 0.09 -0.01 0.04 -0.07 -0.01 4 6 0.03 -0.05 -0.02 -0.05 0.07 0.03 0.02 0.03 0.01 5 6 -0.07 0.04 -0.07 0.18 -0.01 -0.05 -0.07 -0.00 0.02 6 6 -0.01 0.05 0.05 0.01 -0.04 -0.03 0.04 -0.02 -0.11 7 6 0.00 -0.01 0.10 -0.10 -0.11 0.08 0.00 0.04 0.13 8 6 0.02 0.00 -0.04 -0.00 0.02 -0.01 -0.04 -0.01 -0.03 9 6 -0.02 -0.01 0.00 0.05 0.02 0.00 -0.02 0.05 -0.02 10 6 0.02 0.01 0.02 -0.07 0.00 -0.00 0.02 -0.07 0.01 11 1 -0.01 -0.08 -0.01 0.14 -0.06 0.07 -0.01 -0.16 -0.03 12 1 0.01 0.06 0.05 -0.05 0.17 -0.17 0.02 -0.31 -0.04 13 1 -0.09 0.06 -0.04 0.07 -0.03 0.03 -0.14 0.13 -0.06 14 1 0.06 -0.08 0.03 0.20 -0.09 0.06 0.00 0.04 -0.01 15 1 0.19 0.05 -0.40 -0.02 0.07 -0.61 0.15 0.18 -0.51 16 1 0.17 0.18 -0.32 -0.11 -0.12 0.10 -0.13 -0.15 0.56 17 1 -0.16 -0.03 0.46 0.11 -0.08 0.40 -0.03 0.04 -0.19 18 7 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 19 8 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 20 8 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 21 1 0.24 -0.45 0.19 -0.12 0.28 -0.11 -0.04 0.10 -0.02 22 8 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 23 1 -0.05 0.02 0.04 0.15 -0.01 0.03 -0.05 0.10 0.12 24 1 -0.07 -0.11 -0.08 0.13 0.03 0.03 -0.01 -0.07 -0.00 31 32 33 A A A Frequencies -- 1043.8739 1068.8712 1081.6054 Red. masses -- 1.9215 1.8923 2.1178 Frc consts -- 1.2337 1.2738 1.4597 IR Inten -- 8.3506 30.8577 27.3201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.05 -0.08 -0.03 -0.05 -0.03 0.01 0.13 2 6 -0.05 0.03 -0.00 0.06 -0.02 -0.01 0.02 0.01 -0.10 3 6 0.03 0.05 0.01 0.06 -0.10 -0.00 0.03 0.05 0.06 4 6 0.00 -0.09 -0.03 -0.03 0.03 0.02 -0.02 -0.07 -0.02 5 6 -0.03 -0.00 0.09 -0.01 -0.00 -0.09 0.03 0.04 0.00 6 6 -0.01 0.08 -0.09 -0.03 -0.05 0.02 0.02 -0.01 0.00 7 6 -0.01 -0.04 0.04 0.04 0.09 0.04 -0.06 -0.07 0.00 8 6 0.07 0.01 0.01 0.02 -0.04 -0.00 0.03 0.07 -0.06 9 6 -0.01 -0.09 0.01 0.01 -0.07 0.02 -0.07 -0.03 0.08 10 6 -0.00 0.13 0.03 0.02 0.11 0.03 0.09 -0.02 -0.10 11 1 0.01 0.17 0.05 -0.03 0.15 0.02 -0.28 -0.06 -0.26 12 1 -0.00 0.50 0.11 0.01 0.22 0.10 0.05 -0.11 0.30 13 1 0.02 -0.15 0.05 -0.02 -0.06 0.02 0.17 0.05 -0.07 14 1 0.11 -0.11 0.07 0.09 -0.10 0.05 -0.31 -0.09 -0.10 15 1 0.08 -0.01 -0.21 0.01 0.14 -0.04 -0.13 0.02 -0.16 16 1 -0.05 0.03 0.48 -0.14 -0.09 -0.18 0.16 0.05 0.03 17 1 0.05 0.08 -0.40 -0.09 -0.15 0.30 0.02 0.19 0.09 18 7 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 0.02 19 8 0.01 -0.00 0.00 0.03 -0.01 0.03 0.03 -0.02 0.03 20 8 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 21 1 0.12 -0.14 -0.04 -0.16 0.59 -0.33 0.20 0.25 -0.33 22 8 0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 -0.02 0.01 23 1 -0.09 -0.13 -0.15 -0.18 -0.08 -0.12 0.24 0.05 -0.01 24 1 -0.12 -0.06 -0.11 -0.23 -0.11 -0.14 -0.31 0.13 -0.01 34 35 36 A A A Frequencies -- 1091.2665 1123.0836 1162.3580 Red. masses -- 2.2594 1.7404 1.3767 Frc consts -- 1.5853 1.2934 1.0959 IR Inten -- 51.4668 23.0778 22.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.07 -0.06 0.03 -0.03 -0.02 -0.01 0.01 2 6 0.03 0.03 -0.07 0.07 -0.04 -0.00 0.06 -0.03 -0.05 3 6 -0.10 -0.07 0.02 0.06 -0.04 0.02 -0.07 0.04 -0.02 4 6 0.01 0.12 0.02 -0.01 0.03 -0.01 0.02 0.01 0.01 5 6 0.00 -0.04 0.01 0.06 0.06 0.03 0.01 0.01 0.02 6 6 -0.01 -0.00 -0.02 0.07 -0.08 0.01 0.01 -0.02 0.00 7 6 0.04 0.05 0.04 -0.12 -0.02 -0.04 -0.00 -0.01 -0.03 8 6 -0.04 -0.05 -0.08 -0.03 0.05 0.01 -0.10 -0.01 0.04 9 6 0.06 -0.01 0.13 0.01 -0.05 -0.02 0.05 0.01 -0.04 10 6 0.01 0.08 -0.09 0.03 0.04 0.03 -0.01 0.03 0.03 11 1 -0.14 0.08 -0.14 -0.01 0.06 0.02 0.04 -0.30 -0.03 12 1 -0.01 0.03 0.11 0.02 0.05 0.06 0.00 0.01 -0.02 13 1 0.30 0.07 -0.03 0.01 -0.13 0.05 -0.22 0.07 -0.02 14 1 -0.05 -0.25 -0.04 0.08 -0.01 0.04 0.44 -0.17 0.14 15 1 0.17 -0.00 -0.05 -0.44 0.17 -0.05 0.01 -0.07 0.12 16 1 -0.21 -0.10 0.00 0.13 -0.06 0.00 0.00 -0.03 -0.00 17 1 0.02 -0.19 -0.10 0.07 0.51 0.08 0.02 0.11 -0.05 18 7 0.02 -0.03 -0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 19 8 -0.04 0.02 -0.05 -0.02 0.01 -0.03 0.01 -0.00 0.01 20 8 0.04 0.01 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 21 1 -0.24 -0.34 0.43 -0.36 -0.28 0.33 0.45 -0.01 -0.13 22 8 0.02 0.03 0.02 -0.01 0.01 0.00 0.00 0.02 0.01 23 1 0.26 -0.06 -0.10 -0.17 -0.00 -0.02 0.24 0.09 0.13 24 1 -0.29 0.12 -0.04 -0.10 -0.10 -0.08 -0.41 -0.17 -0.23 37 38 39 A A A Frequencies -- 1184.3116 1202.6375 1218.1448 Red. masses -- 1.7225 1.1729 2.2553 Frc consts -- 1.4235 0.9995 1.9718 IR Inten -- 2.7784 16.9698 94.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 0.01 0.02 0.08 0.00 0.09 2 6 -0.01 0.02 -0.05 0.00 0.00 -0.01 -0.14 0.12 -0.01 3 6 0.05 0.04 0.05 -0.01 -0.01 0.01 0.05 -0.16 -0.03 4 6 -0.07 0.01 -0.03 0.01 -0.02 0.00 0.05 -0.01 0.01 5 6 0.03 -0.02 -0.00 -0.03 -0.03 -0.03 -0.04 0.03 -0.00 6 6 -0.05 0.04 -0.00 0.05 0.02 0.02 0.03 -0.03 0.00 7 6 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.08 -0.00 8 6 0.16 -0.03 0.06 -0.05 0.05 0.01 -0.01 -0.06 0.01 9 6 -0.07 0.01 -0.06 0.01 0.01 -0.02 0.01 0.08 -0.02 10 6 -0.00 -0.04 0.01 0.01 -0.01 0.01 -0.03 -0.07 -0.06 11 1 -0.00 -0.34 -0.07 0.01 -0.12 -0.02 0.01 -0.40 -0.13 12 1 -0.00 0.09 0.01 0.01 0.11 0.04 -0.03 0.58 0.10 13 1 -0.44 0.21 -0.13 0.08 -0.08 0.04 0.15 -0.03 0.04 14 1 0.12 0.01 0.06 0.14 -0.04 0.04 0.26 -0.11 0.05 15 1 -0.04 0.04 0.03 -0.10 0.04 -0.01 -0.21 0.18 0.03 16 1 -0.22 -0.04 -0.05 0.59 0.28 0.19 -0.02 -0.06 -0.01 17 1 0.03 -0.10 0.00 -0.04 -0.55 -0.08 -0.04 0.32 0.03 18 7 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.52 -0.04 0.16 -0.33 0.11 0.02 0.12 0.04 -0.05 22 8 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 23 1 0.24 0.09 0.12 -0.01 0.00 -0.01 -0.10 -0.11 -0.13 24 1 -0.27 -0.06 -0.11 -0.10 -0.03 -0.05 -0.01 0.14 0.07 40 41 42 A A A Frequencies -- 1230.7148 1291.5565 1292.1406 Red. masses -- 1.3939 1.5637 1.3182 Frc consts -- 1.2440 1.5368 1.2967 IR Inten -- 46.5117 34.8920 14.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.01 -0.05 -0.03 0.02 -0.02 -0.04 2 6 0.05 -0.04 -0.01 -0.09 0.07 0.01 -0.06 0.06 -0.03 3 6 0.03 0.02 0.02 0.09 -0.00 0.02 0.02 -0.04 0.01 4 6 -0.02 0.01 -0.01 0.06 -0.04 0.01 0.03 -0.01 0.01 5 6 0.01 -0.01 -0.00 -0.04 -0.00 -0.02 -0.02 0.00 -0.01 6 6 -0.03 -0.01 -0.01 0.00 -0.02 -0.00 0.01 -0.01 0.00 7 6 0.04 -0.06 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 8 6 -0.05 0.09 -0.00 -0.09 0.06 0.02 -0.01 0.00 -0.03 9 6 -0.02 0.05 -0.04 -0.00 -0.03 0.01 0.03 -0.01 -0.02 10 6 0.01 -0.05 0.02 0.03 0.04 -0.02 -0.03 -0.03 0.09 11 1 0.01 -0.22 -0.03 -0.05 0.17 -0.02 0.14 0.04 0.19 12 1 0.01 0.31 0.10 0.02 -0.27 0.00 -0.01 0.01 -0.06 13 1 0.33 -0.26 0.14 -0.18 0.10 -0.05 0.24 -0.20 0.10 14 1 0.03 0.04 -0.01 0.32 -0.25 0.13 -0.38 0.34 -0.14 15 1 0.51 -0.37 0.04 0.39 -0.28 0.05 0.05 -0.02 -0.00 16 1 -0.24 -0.11 -0.07 0.02 -0.02 0.01 0.00 -0.01 -0.00 17 1 0.01 0.06 0.03 -0.05 0.27 0.07 -0.02 0.10 0.02 18 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 19 8 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.16 0.00 0.05 -0.36 0.16 0.01 -0.07 0.05 -0.00 22 8 -0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.00 0.01 23 1 -0.27 -0.05 -0.11 0.27 0.07 0.12 0.42 0.18 0.28 24 1 -0.11 -0.07 -0.05 0.18 0.11 0.10 -0.32 -0.21 -0.25 43 44 45 A A A Frequencies -- 1361.5459 1371.2220 1383.4584 Red. masses -- 5.2057 1.4303 1.6930 Frc consts -- 5.6858 1.5845 1.9092 IR Inten -- 265.6229 2.6314 23.8226 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.16 0.05 0.06 0.04 -0.00 0.04 2 6 0.04 -0.03 0.00 -0.02 0.03 -0.01 0.01 -0.01 -0.00 3 6 -0.05 0.03 -0.01 0.01 -0.00 0.01 -0.03 0.05 0.01 4 6 0.03 -0.09 0.05 0.01 -0.01 -0.00 0.09 -0.03 0.01 5 6 -0.04 -0.08 -0.04 -0.00 0.00 -0.00 -0.02 0.00 -0.01 6 6 -0.04 0.05 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 7 6 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 8 6 0.05 -0.03 -0.00 0.01 0.00 0.01 -0.05 0.01 -0.02 9 6 0.03 -0.02 0.01 -0.03 0.01 0.01 0.14 -0.08 0.03 10 6 -0.03 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.06 -0.01 11 1 0.02 -0.10 -0.01 0.04 0.37 0.11 0.04 -0.41 -0.09 12 1 -0.03 0.06 -0.03 -0.04 -0.43 -0.18 -0.05 0.09 -0.07 13 1 -0.12 0.11 -0.06 -0.04 0.01 0.01 -0.37 0.28 -0.15 14 1 -0.16 0.14 -0.05 0.10 -0.16 0.04 -0.38 0.33 -0.14 15 1 0.07 -0.01 -0.00 0.00 -0.00 0.00 0.11 -0.06 0.00 16 1 0.15 0.15 0.06 -0.00 0.00 0.00 0.07 0.02 0.02 17 1 -0.06 0.46 0.16 -0.00 0.03 0.00 -0.02 0.17 0.03 18 7 -0.16 -0.14 0.19 0.01 0.01 -0.01 0.03 0.03 -0.03 19 8 -0.14 0.09 -0.24 0.01 -0.00 0.01 0.02 -0.01 0.03 20 8 0.29 0.06 0.07 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 21 1 0.06 0.40 -0.30 -0.06 0.01 0.01 -0.25 0.07 0.05 22 8 -0.01 0.00 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 23 1 -0.19 -0.08 -0.11 -0.34 -0.18 -0.25 -0.25 -0.13 -0.16 24 1 -0.08 -0.04 -0.04 -0.42 -0.25 -0.30 -0.05 0.05 0.01 46 47 48 A A A Frequencies -- 1400.8218 1414.9162 1447.6521 Red. masses -- 1.4435 3.4141 2.1718 Frc consts -- 1.6689 4.0271 2.6816 IR Inten -- 5.7182 32.7164 46.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 -0.00 -0.01 0.02 -0.01 0.00 2 6 0.03 -0.03 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 3 6 -0.02 0.01 0.00 -0.21 0.03 -0.02 0.05 -0.08 -0.01 4 6 0.02 -0.00 0.00 0.27 -0.15 0.03 -0.03 -0.04 -0.01 5 6 -0.00 -0.00 -0.00 -0.04 0.14 0.00 -0.01 0.17 0.03 6 6 0.00 -0.01 -0.00 -0.09 -0.02 -0.02 0.06 -0.02 0.01 7 6 -0.01 0.01 -0.00 0.14 -0.07 0.02 0.05 -0.10 -0.01 8 6 -0.02 0.00 0.00 0.04 0.01 0.01 -0.07 0.14 0.01 9 6 0.05 0.00 0.04 -0.07 0.05 -0.02 0.05 -0.06 0.01 10 6 -0.01 -0.16 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.01 11 1 0.00 0.65 0.16 -0.01 0.05 0.01 0.02 0.00 0.00 12 1 -0.01 0.55 0.12 0.02 -0.04 0.04 -0.01 0.01 0.01 13 1 -0.25 0.28 -0.12 0.23 -0.16 0.09 -0.18 0.18 -0.14 14 1 0.01 -0.03 0.00 0.15 -0.11 0.06 -0.05 0.15 0.02 15 1 0.07 -0.04 0.01 -0.41 0.28 -0.05 -0.23 0.07 -0.04 16 1 0.04 0.01 0.01 -0.23 -0.08 -0.05 -0.48 -0.29 -0.16 17 1 -0.00 0.04 0.00 -0.05 0.14 0.05 -0.02 -0.59 -0.11 18 7 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.03 -0.03 0.04 19 8 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.02 0.02 -0.04 20 8 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 0.05 0.01 0.01 21 1 -0.04 0.01 0.01 -0.51 0.21 0.04 0.12 -0.07 -0.04 22 8 -0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 23 1 0.06 0.09 0.09 0.10 0.04 0.01 -0.04 -0.01 0.05 24 1 -0.07 -0.08 -0.05 0.05 -0.04 0.02 -0.04 0.07 -0.02 49 50 51 A A A Frequencies -- 1475.8156 1488.0162 1502.8130 Red. masses -- 1.1254 1.5226 1.8121 Frc consts -- 1.4442 1.9864 2.4112 IR Inten -- 6.2436 78.4554 69.3174 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 -0.02 0.02 0.02 -0.00 0.01 0.01 2 6 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 3 6 -0.02 -0.02 -0.01 -0.03 -0.10 -0.03 0.01 0.10 0.02 4 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.03 -0.03 0.00 5 6 0.01 -0.01 0.00 0.05 0.00 0.01 -0.07 -0.02 -0.02 6 6 -0.04 -0.01 -0.01 -0.11 -0.04 -0.03 0.15 0.06 0.05 7 6 0.01 0.00 0.00 0.04 -0.01 0.01 -0.09 0.02 -0.02 8 6 0.02 0.02 0.01 0.03 0.08 0.03 -0.02 -0.11 -0.02 9 6 -0.03 -0.02 -0.00 -0.04 -0.06 0.00 -0.04 -0.03 0.01 10 6 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 11 1 -0.00 0.03 0.01 -0.07 -0.00 -0.02 -0.08 0.02 -0.02 12 1 0.01 -0.02 0.00 -0.00 -0.01 -0.08 0.01 0.02 -0.09 13 1 0.15 0.11 -0.16 0.25 0.28 -0.38 0.47 0.21 -0.35 14 1 0.11 0.18 0.15 0.18 0.42 0.30 0.26 0.40 0.34 15 1 0.03 -0.01 0.00 0.08 -0.02 0.01 -0.02 -0.03 -0.01 16 1 0.10 0.05 0.03 0.25 0.13 0.08 -0.31 -0.17 -0.09 17 1 0.02 0.07 0.01 0.06 0.10 0.03 -0.08 -0.09 -0.03 18 7 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 21 1 0.01 -0.01 0.01 0.09 -0.05 0.02 -0.11 0.07 -0.02 22 8 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 23 1 -0.36 0.04 0.55 0.21 -0.02 -0.29 0.01 -0.01 -0.07 24 1 -0.26 0.58 -0.06 0.13 -0.31 0.03 0.01 -0.08 -0.00 52 53 54 A A A Frequencies -- 1524.5804 1584.3141 1631.4618 Red. masses -- 1.0869 3.3133 6.6113 Frc consts -- 1.4885 4.9000 10.3679 IR Inten -- 7.7916 20.3694 50.3144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 2 6 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 3 6 0.00 0.01 0.00 0.11 0.04 0.03 -0.23 -0.26 -0.10 4 6 -0.00 0.00 -0.00 -0.05 0.06 -0.00 0.06 0.06 0.03 5 6 0.00 -0.01 -0.00 -0.02 -0.21 -0.04 -0.11 -0.25 -0.07 6 6 -0.00 0.00 0.00 -0.04 0.16 0.02 0.25 0.22 0.09 7 6 0.00 -0.00 0.00 0.23 -0.15 0.02 -0.12 -0.08 -0.04 8 6 -0.00 -0.01 -0.00 -0.18 0.02 -0.03 0.20 0.30 0.11 9 6 -0.01 -0.01 -0.00 0.03 -0.00 0.01 -0.01 -0.03 -0.02 10 6 -0.04 0.02 -0.07 0.00 -0.01 0.00 0.01 0.02 0.00 11 1 0.66 -0.06 0.23 -0.05 0.03 -0.01 0.03 -0.02 -0.00 12 1 -0.10 -0.17 0.67 0.01 0.05 -0.05 0.00 -0.07 0.04 13 1 0.05 0.03 -0.06 0.07 0.04 -0.05 -0.29 -0.03 0.07 14 1 0.05 0.05 0.05 0.05 0.05 0.05 -0.10 -0.09 -0.10 15 1 -0.01 0.01 -0.00 -0.63 0.39 -0.07 0.03 -0.20 -0.04 16 1 -0.00 0.01 0.00 -0.17 0.13 -0.01 -0.41 -0.08 -0.10 17 1 -0.00 0.01 0.00 -0.03 0.40 0.06 -0.13 0.33 0.01 18 7 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 0.03 -0.04 19 8 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.03 20 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 21 1 0.00 -0.00 0.00 -0.02 0.04 0.01 0.04 0.10 -0.00 22 8 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.03 0.01 23 1 0.01 0.00 -0.03 0.02 0.01 0.00 0.03 0.00 0.00 24 1 0.02 -0.02 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 55 56 57 A A A Frequencies -- 1777.7430 1794.2611 3027.1352 Red. masses -- 12.4440 13.9264 1.0714 Frc consts -- 23.1711 26.4156 5.7845 IR Inten -- 141.6916 189.3508 3.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 0.02 0.01 0.01 0.04 -0.00 -0.06 2 6 0.50 0.56 0.23 -0.11 -0.12 -0.05 0.00 0.00 -0.00 3 6 -0.08 0.01 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.00 4 6 0.02 0.01 0.01 -0.04 0.01 -0.01 -0.00 -0.00 -0.00 5 6 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 8 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 10 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 11 1 0.03 0.03 0.03 -0.02 -0.01 -0.01 0.06 0.04 -0.14 12 1 -0.02 0.02 0.03 0.01 0.00 -0.02 0.00 -0.00 0.00 13 1 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.03 -0.03 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.06 0.16 15 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.01 0.05 0.01 0.02 0.05 0.01 -0.00 -0.00 0.00 18 7 0.13 -0.00 0.09 0.63 -0.05 0.48 -0.00 0.00 -0.00 19 8 -0.04 0.02 -0.05 -0.20 0.10 -0.30 0.00 -0.00 0.00 20 8 -0.07 -0.01 -0.02 -0.34 -0.06 -0.11 0.00 -0.00 0.00 21 1 0.01 0.07 -0.01 0.16 0.06 -0.09 0.00 0.00 0.00 22 8 -0.29 -0.40 -0.15 0.06 0.09 0.03 -0.00 -0.00 -0.00 23 1 0.20 0.08 0.08 -0.04 -0.02 -0.01 -0.04 0.18 -0.07 24 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.43 -0.16 0.82 58 59 60 A A A Frequencies -- 3031.6618 3067.7965 3095.5299 Red. masses -- 1.0691 1.0671 1.0938 Frc consts -- 5.7892 5.9173 6.1752 IR Inten -- 0.7367 11.5756 5.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.04 0.04 -0.04 0.01 0.01 0.01 -0.00 -0.04 -0.07 10 6 -0.00 -0.00 0.01 -0.00 0.02 -0.07 -0.00 0.00 -0.01 11 1 0.04 0.02 -0.10 -0.34 -0.20 0.79 -0.07 -0.04 0.16 12 1 0.00 0.00 0.00 0.37 -0.00 0.02 0.10 -0.00 0.01 13 1 -0.05 -0.17 -0.21 -0.05 -0.15 -0.17 0.20 0.61 0.67 14 1 -0.47 -0.27 0.75 -0.03 -0.02 0.06 -0.15 -0.10 0.22 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 7 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.01 -0.05 0.02 -0.02 0.08 -0.03 -0.01 0.02 -0.01 24 1 0.10 0.04 -0.18 -0.05 -0.02 0.09 -0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3107.7288 3129.0091 3130.0925 Red. masses -- 1.0832 1.0943 1.0972 Frc consts -- 6.1635 6.3123 6.3333 IR Inten -- 38.8146 4.1070 2.7215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.05 -0.02 0.01 -0.06 0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.02 -0.05 -0.06 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 6 -0.00 -0.00 0.00 -0.07 -0.00 0.01 -0.06 -0.00 0.02 11 1 0.00 0.00 -0.00 0.08 0.05 -0.21 0.10 0.06 -0.25 12 1 0.00 0.00 0.00 0.73 -0.01 0.06 0.56 -0.01 0.05 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 14 1 -0.00 -0.00 0.00 0.02 0.02 -0.04 0.02 0.02 -0.03 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 7 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.27 0.56 0.78 -0.00 -0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 -0.01 0.00 0.15 -0.58 0.18 -0.18 0.70 -0.21 24 1 0.00 0.00 -0.01 -0.04 -0.01 0.07 0.09 0.02 -0.16 64 65 66 A A A Frequencies -- 3200.8861 3222.5540 3238.1512 Red. masses -- 1.0912 1.0907 1.0971 Frc consts -- 6.5873 6.6737 6.7777 IR Inten -- 0.2238 6.7812 4.3397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.08 0.00 -0.01 0.03 0.00 0.01 6 6 -0.00 0.01 0.00 0.02 -0.03 -0.00 0.04 -0.07 -0.01 7 6 -0.04 -0.07 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.48 0.81 0.28 0.05 0.08 0.03 0.06 0.10 0.04 16 1 0.07 -0.14 -0.01 -0.17 0.32 0.02 -0.41 0.81 0.06 17 1 -0.05 0.00 -0.01 0.91 -0.03 0.16 -0.37 0.01 -0.06 18 7 -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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 22 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1775.068413 2670.728043 3830.124064 X 0.999218 -0.035788 0.016829 Y 0.035696 0.999346 0.005724 Z -0.017023 -0.005119 0.999842 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04879 0.03243 0.02261 Rotational constants (GHZ): 1.01672 0.67575 0.47120 Zero-point vibrational energy 491777.2 (Joules/Mol) 117.53758 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.88 84.07 110.29 163.87 177.28 (Kelvin) 274.60 295.34 400.58 411.43 515.83 564.95 599.45 633.69 663.18 742.54 785.07 803.02 889.27 912.47 1014.45 1068.84 1088.64 1133.00 1189.56 1237.88 1283.51 1301.58 1407.78 1480.77 1497.18 1501.90 1537.87 1556.19 1570.09 1615.87 1672.37 1703.96 1730.33 1752.64 1770.72 1858.26 1859.10 1958.96 1972.88 1990.49 2015.47 2035.75 2082.85 2123.37 2140.92 2162.21 2193.53 2279.47 2347.31 2557.78 2581.54 4355.37 4361.89 4413.87 4453.78 4471.33 4501.95 4503.51 4605.36 4636.54 4658.98 Zero-point correction= 0.187308 (Hartree/Particle) Thermal correction to Energy= 0.199464 Thermal correction to Enthalpy= 0.200408 Thermal correction to Gibbs Free Energy= 0.147477 Sum of electronic and zero-point Energies= -666.910940 Sum of electronic and thermal Energies= -666.898784 Sum of electronic and thermal Enthalpies= -666.897840 Sum of electronic and thermal Free Energies= -666.950771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.166 45.625 111.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.274 Vibrational 123.388 39.663 38.465 Vibration 1 0.593 1.986 6.559 Vibration 2 0.596 1.974 4.509 Vibration 3 0.599 1.965 3.975 Vibration 4 0.607 1.938 3.201 Vibration 5 0.610 1.930 3.049 Vibration 6 0.634 1.852 2.219 Vibration 7 0.640 1.832 2.085 Vibration 8 0.679 1.713 1.543 Vibration 9 0.684 1.700 1.498 Vibration 10 0.733 1.558 1.129 Vibration 11 0.760 1.486 0.990 Vibration 12 0.780 1.434 0.903 Vibration 13 0.800 1.382 0.825 Vibration 14 0.819 1.337 0.763 Vibration 15 0.871 1.214 0.619 Vibration 16 0.901 1.149 0.553 Vibration 17 0.914 1.122 0.528 Vibration 18 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.146260D-67 -67.834876 -156.195573 Total V=0 0.209302D+19 18.320773 42.185139 Vib (Bot) 0.916474D-82 -82.037880 -188.899199 Vib (Bot) 1 0.997310D+01 0.998830 2.299891 Vib (Bot) 2 0.353476D+01 0.548360 1.262645 Vib (Bot) 3 0.268787D+01 0.429408 0.988747 Vib (Bot) 4 0.179674D+01 0.254485 0.585974 Vib (Bot) 5 0.165728D+01 0.219396 0.505177 Vib (Bot) 6 0.104830D+01 0.020485 0.047169 Vib (Bot) 7 0.969383D+00 -0.013505 -0.031096 Vib (Bot) 8 0.691132D+00 -0.160439 -0.369424 Vib (Bot) 9 0.670203D+00 -0.173794 -0.400175 Vib (Bot) 10 0.511741D+00 -0.290950 -0.669937 Vib (Bot) 11 0.456349D+00 -0.340703 -0.784498 Vib (Bot) 12 0.422520D+00 -0.374153 -0.861520 Vib (Bot) 13 0.392358D+00 -0.406317 -0.935580 Vib (Bot) 14 0.368724D+00 -0.433299 -0.997708 Vib (Bot) 15 0.313883D+00 -0.503232 -1.158736 Vib (Bot) 16 0.288807D+00 -0.539392 -1.241996 Vib (Bot) 17 0.278978D+00 -0.554430 -1.276623 Vib (Bot) 18 0.237088D+00 -0.625090 -1.439323 Vib (V=0) 0.131150D+05 4.117769 9.481513 Vib (V=0) 1 0.104856D+02 1.020594 2.350005 Vib (V=0) 2 0.406995D+01 0.609589 1.403630 Vib (V=0) 3 0.323398D+01 0.509737 1.173712 Vib (V=0) 4 0.236501D+01 0.373834 0.860784 Vib (V=0) 5 0.223106D+01 0.348512 0.802477 Vib (V=0) 6 0.166143D+01 0.220483 0.507681 Vib (V=0) 7 0.159073D+01 0.201598 0.464196 Vib (V=0) 8 0.135303D+01 0.131308 0.302348 Vib (V=0) 9 0.133616D+01 0.125860 0.289804 Vib (V=0) 10 0.121546D+01 0.084740 0.195120 Vib (V=0) 11 0.117694D+01 0.070756 0.162922 Vib (V=0) 12 0.115462D+01 0.062438 0.143768 Vib (V=0) 13 0.113557D+01 0.055213 0.127132 Vib (V=0) 14 0.112125D+01 0.049704 0.114448 Vib (V=0) 15 0.109036D+01 0.037569 0.086506 Vib (V=0) 16 0.107742D+01 0.032384 0.074566 Vib (V=0) 17 0.107256D+01 0.030423 0.070051 Vib (V=0) 18 0.105336D+01 0.022578 0.051988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.152537D+07 6.183374 14.237746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001591 -0.000002834 0.000000688 2 6 0.000006888 0.000007040 0.000000202 3 6 -0.000001581 -0.000000907 0.000000186 4 6 0.000004271 -0.000003298 0.000002155 5 6 -0.000002379 0.000001618 -0.000002586 6 6 -0.000002579 -0.000003546 -0.000001446 7 6 -0.000000057 -0.000000318 0.000000346 8 6 -0.000000187 -0.000000037 0.000000248 9 6 -0.000000720 0.000000061 0.000000614 10 6 -0.000000156 -0.000000275 -0.000000513 11 1 -0.000000460 -0.000000511 0.000000408 12 1 -0.000000065 -0.000000756 -0.000000592 13 1 0.000000020 -0.000000963 -0.000000088 14 1 0.000000073 -0.000000177 -0.000000484 15 1 0.000000232 -0.000001324 0.000000060 16 1 0.000000130 0.000001004 0.000000482 17 1 0.000001574 0.000000395 0.000000271 18 7 0.000000659 0.000001367 -0.000003481 19 8 -0.000001358 0.000004960 0.000005180 20 8 -0.000000234 -0.000001127 -0.000001863 21 1 -0.000000946 0.000000624 -0.000001234 22 8 -0.000002209 -0.000002344 0.000001484 23 1 -0.000000445 0.000000699 -0.000000563 24 1 0.000001122 0.000000648 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000001981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006429 RMS 0.000001052 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 --- 0.00024 0.00246 0.00340 0.00373 0.00735 Eigenvalues --- 0.01165 0.01228 0.01494 0.01724 0.02105 Eigenvalues --- 0.02259 0.02297 0.02693 0.03058 0.03618 Eigenvalues --- 0.04068 0.04201 0.04249 0.04481 0.05413 Eigenvalues --- 0.05646 0.06520 0.07485 0.07597 0.07662 Eigenvalues --- 0.08031 0.08508 0.09373 0.10532 0.11345 Eigenvalues --- 0.12242 0.12847 0.13015 0.16894 0.17641 Eigenvalues --- 0.17974 0.18710 0.19312 0.20520 0.21474 Eigenvalues --- 0.21990 0.24795 0.26121 0.26499 0.28127 Eigenvalues --- 0.30300 0.31151 0.31802 0.32716 0.32915 Eigenvalues --- 0.33503 0.34052 0.34104 0.34501 0.34669 Eigenvalues --- 0.34766 0.36076 0.36191 0.36706 0.36835 Eigenvalues --- 0.41248 0.41896 0.51198 0.69050 0.85012 Eigenvalues --- 0.88295 Angle between quadratic step and forces= 83.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023796 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85387 -0.00000 0.00000 0.00000 0.00000 2.85387 R2 2.90412 0.00000 0.00000 -0.00000 -0.00000 2.90411 R3 2.06676 0.00000 0.00000 0.00000 0.00000 2.06677 R4 2.08168 0.00000 0.00000 0.00000 0.00000 2.08168 R5 2.85192 -0.00000 0.00000 -0.00001 -0.00001 2.85190 R6 2.30159 0.00000 0.00000 0.00000 0.00000 2.30159 R7 2.76990 -0.00000 0.00000 0.00005 0.00005 2.76995 R8 2.60877 -0.00000 0.00000 -0.00000 -0.00000 2.60877 R9 2.76091 -0.00000 0.00000 0.00002 0.00002 2.76093 R10 3.27939 -0.00000 0.00000 -0.00048 -0.00048 3.27891 R11 2.06869 0.00000 0.00000 0.00003 0.00003 2.06872 R12 2.60024 -0.00000 0.00000 -0.00002 -0.00002 2.60022 R13 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R14 2.65864 -0.00000 0.00000 0.00001 0.00001 2.65864 R15 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R16 2.69571 -0.00000 0.00000 -0.00001 -0.00001 2.69570 R17 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R18 2.85732 0.00000 0.00000 0.00000 0.00000 2.85733 R19 2.90383 0.00000 0.00000 0.00000 0.00000 2.90383 R20 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R21 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 R22 2.07318 0.00000 0.00000 0.00000 0.00000 2.07318 R23 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R24 2.26506 -0.00001 0.00000 0.00002 0.00002 2.26508 R25 2.26727 -0.00000 0.00000 0.00004 0.00004 2.26730 A1 1.95888 -0.00000 0.00000 0.00002 0.00002 1.95890 A2 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A3 1.86585 -0.00000 0.00000 -0.00002 -0.00002 1.86583 A4 1.96320 -0.00000 0.00000 0.00001 0.00001 1.96321 A5 1.92373 0.00000 0.00000 -0.00001 -0.00001 1.92372 A6 1.85872 0.00000 0.00000 -0.00001 -0.00001 1.85871 A7 2.04227 0.00000 0.00000 0.00002 0.00002 2.04230 A8 2.18143 -0.00000 0.00000 -0.00001 -0.00001 2.18142 A9 2.05916 -0.00000 0.00000 -0.00001 -0.00001 2.05915 A10 2.03936 -0.00000 0.00000 -0.00001 -0.00001 2.03935 A11 2.13135 0.00000 0.00000 -0.00001 -0.00001 2.13134 A12 2.11241 0.00000 0.00000 0.00001 0.00001 2.11242 A13 2.06112 -0.00000 0.00000 -0.00003 -0.00003 2.06109 A14 1.93455 -0.00000 0.00000 0.00013 0.00013 1.93468 A15 1.95476 -0.00000 0.00000 -0.00015 -0.00015 1.95461 A16 1.79109 0.00000 0.00000 0.00017 0.00017 1.79126 A17 2.00283 0.00000 0.00000 -0.00012 -0.00012 2.00271 A18 1.66772 -0.00000 0.00000 0.00008 0.00008 1.66779 A19 2.09910 -0.00000 0.00000 0.00001 0.00001 2.09911 A20 2.06189 0.00000 0.00000 -0.00001 -0.00001 2.06188 A21 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A22 2.08085 0.00000 0.00000 0.00001 0.00001 2.08086 A23 2.10945 -0.00000 0.00000 -0.00001 -0.00001 2.10944 A24 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A25 2.15722 -0.00000 0.00000 0.00000 0.00000 2.15722 A26 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A27 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A28 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A29 2.11576 0.00000 0.00000 -0.00001 -0.00001 2.11574 A30 2.11319 0.00000 0.00000 0.00001 0.00001 2.11321 A31 1.95266 -0.00000 0.00000 -0.00002 -0.00002 1.95264 A32 1.90970 0.00000 0.00000 -0.00000 -0.00000 1.90970 A33 1.89144 0.00000 0.00000 0.00002 0.00002 1.89145 A34 1.93336 -0.00000 0.00000 0.00001 0.00001 1.93337 A35 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A36 1.85074 0.00000 0.00000 0.00001 0.00001 1.85075 A37 1.94557 -0.00000 0.00000 -0.00002 -0.00002 1.94555 A38 1.91398 0.00000 0.00000 0.00001 0.00001 1.91398 A39 1.91789 0.00000 0.00000 0.00001 0.00001 1.91789 A40 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90833 A41 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A42 1.86365 -0.00000 0.00000 0.00000 0.00000 1.86365 A43 2.01903 0.00000 0.00000 0.00004 0.00004 2.01907 A44 1.95810 0.00000 0.00000 0.00005 0.00005 1.95815 A45 2.30605 -0.00000 0.00000 -0.00009 -0.00009 2.30595 D1 0.50055 -0.00000 0.00000 -0.00025 -0.00025 0.50030 D2 -2.66873 0.00000 0.00000 -0.00026 -0.00026 -2.66899 D3 2.67680 -0.00000 0.00000 -0.00022 -0.00022 2.67657 D4 -0.49248 0.00000 0.00000 -0.00023 -0.00023 -0.49272 D5 -1.61071 -0.00000 0.00000 -0.00025 -0.00025 -1.61096 D6 1.50319 0.00000 0.00000 -0.00026 -0.00026 1.50294 D7 -0.94914 0.00000 0.00000 0.00006 0.00006 -0.94908 D8 1.16671 0.00000 0.00000 0.00005 0.00005 1.16676 D9 -3.07302 0.00000 0.00000 0.00006 0.00006 -3.07296 D10 -3.08332 0.00000 0.00000 0.00003 0.00003 -3.08329 D11 -0.96748 -0.00000 0.00000 0.00002 0.00002 -0.96745 D12 1.07598 -0.00000 0.00000 0.00003 0.00003 1.07601 D13 1.12846 -0.00000 0.00000 0.00004 0.00004 1.12850 D14 -3.03888 -0.00000 0.00000 0.00003 0.00003 -3.03885 D15 -0.99543 -0.00000 0.00000 0.00004 0.00004 -0.99538 D16 3.12300 0.00000 0.00000 0.00017 0.00017 3.12317 D17 -0.00599 0.00000 0.00000 0.00033 0.00033 -0.00566 D18 0.00709 -0.00000 0.00000 0.00018 0.00018 0.00728 D19 -3.12189 -0.00000 0.00000 0.00034 0.00034 -3.12155 D20 -3.06879 0.00000 0.00000 0.00009 0.00009 -3.06870 D21 1.15629 -0.00000 0.00000 -0.00023 -0.00023 1.15606 D22 -0.68321 0.00000 0.00000 -0.00031 -0.00031 -0.68352 D23 0.06034 0.00000 0.00000 -0.00007 -0.00007 0.06028 D24 -1.99776 -0.00000 0.00000 -0.00038 -0.00038 -1.99815 D25 2.44592 0.00000 0.00000 -0.00046 -0.00046 2.44546 D26 3.08599 -0.00000 0.00000 -0.00016 -0.00016 3.08583 D27 -0.03781 -0.00000 0.00000 -0.00017 -0.00017 -0.03798 D28 -0.04248 0.00000 0.00000 -0.00000 -0.00000 -0.04248 D29 3.11691 0.00000 0.00000 -0.00001 -0.00001 3.11690 D30 -0.03146 -0.00000 0.00000 0.00012 0.00012 -0.03134 D31 -3.12671 -0.00000 0.00000 0.00012 0.00012 -3.12658 D32 2.10126 -0.00000 0.00000 0.00040 0.00040 2.10167 D33 -0.99398 -0.00000 0.00000 0.00040 0.00040 -0.99358 D34 -2.39705 0.00000 0.00000 0.00054 0.00054 -2.39651 D35 0.79089 0.00000 0.00000 0.00054 0.00054 0.79143 D36 0.23905 -0.00000 0.00000 -0.00045 -0.00045 0.23860 D37 -2.90732 0.00000 0.00000 -0.00045 -0.00045 -2.90777 D38 -1.97725 -0.00000 0.00000 -0.00060 -0.00060 -1.97785 D39 1.15956 0.00000 0.00000 -0.00060 -0.00060 1.15897 D40 2.26515 -0.00000 0.00000 -0.00054 -0.00054 2.26460 D41 -0.88123 -0.00000 0.00000 -0.00054 -0.00054 -0.88176 D42 -0.01285 0.00000 0.00000 -0.00011 -0.00011 -0.01297 D43 -3.12762 -0.00000 0.00000 -0.00008 -0.00008 -3.12770 D44 3.08078 0.00000 0.00000 -0.00011 -0.00011 3.08067 D45 -0.03398 -0.00000 0.00000 -0.00008 -0.00008 -0.03406 D46 0.03258 -0.00000 0.00000 0.00004 0.00004 0.03263 D47 -3.10253 -0.00000 0.00000 0.00005 0.00005 -3.10248 D48 -3.13557 0.00000 0.00000 0.00002 0.00002 -3.13556 D49 0.01250 0.00000 0.00000 0.00002 0.00002 0.01252 D50 -0.00428 -0.00000 0.00000 0.00001 0.00001 -0.00426 D51 3.11955 -0.00000 0.00000 0.00002 0.00002 3.11957 D52 3.13086 -0.00000 0.00000 0.00001 0.00001 3.13087 D53 -0.02850 -0.00000 0.00000 0.00001 0.00001 -0.02849 D54 -0.41550 -0.00000 0.00000 -0.00005 -0.00005 -0.41554 D55 -2.56484 -0.00000 0.00000 -0.00004 -0.00004 -2.56488 D56 1.70773 -0.00000 0.00000 -0.00005 -0.00005 1.70768 D57 2.74449 -0.00000 0.00000 -0.00005 -0.00005 2.74444 D58 0.59515 -0.00000 0.00000 -0.00004 -0.00004 0.59510 D59 -1.41546 -0.00000 0.00000 -0.00006 -0.00006 -1.41552 D60 0.90045 0.00000 0.00000 0.00010 0.00010 0.90055 D61 -1.21868 0.00000 0.00000 0.00010 0.00010 -1.21858 D62 3.02740 0.00000 0.00000 0.00010 0.00010 3.02750 D63 3.03635 -0.00000 0.00000 0.00008 0.00008 3.03643 D64 0.91722 0.00000 0.00000 0.00008 0.00008 0.91731 D65 -1.11989 0.00000 0.00000 0.00008 0.00008 -1.11981 D66 -1.20468 -0.00000 0.00000 0.00009 0.00009 -1.20459 D67 2.95938 0.00000 0.00000 0.00009 0.00009 2.95947 D68 0.92227 0.00000 0.00000 0.00009 0.00009 0.92236 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001856 0.001800 NO RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.370007D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5368 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1016 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R6 R(2,22) 1.218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4658 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3805 -DE/DX = 0.0 ! ! R9 R(4,5) 1.461 -DE/DX = 0.0 ! ! R10 R(4,18) 1.7351 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0947 -DE/DX = 0.0 ! ! R12 R(5,6) 1.376 -DE/DX = 0.0 ! ! R13 R(5,17) 1.0867 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4069 -DE/DX = 0.0 ! ! R15 R(6,16) 1.085 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4265 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0885 -DE/DX = 0.0 ! ! R18 R(8,9) 1.512 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5366 -DE/DX = 0.0 ! ! R20 R(9,13) 1.096 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1006 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0971 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1986 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1998 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.237 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1831 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.9042 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.4839 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.2211 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.4963 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0149 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.9861 -DE/DX = 0.0 ! ! A9 A(3,2,22) 117.9809 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8463 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1166 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.033 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0917 -DE/DX = 0.0 ! ! A14 A(3,4,18) 110.8488 -DE/DX = 0.0 ! ! A15 A(3,4,21) 111.991 -DE/DX = 0.0 ! ! A16 A(5,4,18) 102.6316 -DE/DX = 0.0 ! ! A17 A(5,4,21) 114.7469 -DE/DX = 0.0 ! ! A18 A(18,4,21) 95.5575 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2701 -DE/DX = 0.0 ! ! A20 A(4,5,17) 118.1371 -DE/DX = 0.0 ! ! A21 A(6,5,17) 121.5378 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.2242 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.8618 -DE/DX = 0.0 ! ! A24 A(7,6,16) 119.8962 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.5997 -DE/DX = 0.0 ! ! A26 A(6,7,15) 118.3826 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.0167 -DE/DX = 0.0 ! ! A28 A(3,8,7) 117.6909 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.2232 -DE/DX = 0.0 ! ! A30 A(7,8,9) 121.0779 -DE/DX = 0.0 ! ! A31 A(8,9,10) 111.8781 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.4177 -DE/DX = 0.0 ! ! A33 A(8,9,14) 108.3722 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.7737 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.1631 -DE/DX = 0.0 ! ! A36 A(13,9,14) 106.04 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.4719 -DE/DX = 0.0 ! ! A38 A(1,10,11) 109.6632 -DE/DX = 0.0 ! ! A39 A(1,10,12) 109.8872 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3395 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.5839 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7793 -DE/DX = 0.0 ! ! A43 A(4,18,19) 115.6841 -DE/DX = 0.0 ! ! A44 A(4,18,20) 112.1938 -DE/DX = 0.0 ! ! A45 A(19,18,20) 132.1213 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 28.665 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -152.922 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 153.3563 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -28.2307 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -92.301 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 86.112 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -54.3782 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.8503 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.0678 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -176.6595 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.431 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.6509 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.6583 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.1132 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -57.0313 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.9447 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -0.3242 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) 0.417 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) -178.8519 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -175.8237 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 66.2374 -DE/DX = 0.0 ! ! D22 D(2,3,4,21) -39.163 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 3.4537 -DE/DX = 0.0 ! ! D24 D(8,3,4,18) -114.4853 -DE/DX = 0.0 ! ! D25 D(8,3,4,21) 140.1144 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) 176.8049 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -2.1758 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) -2.4338 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 178.5854 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.7956 -DE/DX = 0.0 ! ! D31 D(3,4,5,17) -179.1401 -DE/DX = 0.0 ! ! D32 D(18,4,5,6) 120.4166 -DE/DX = 0.0 ! ! D33 D(18,4,5,17) -56.9279 -DE/DX = 0.0 ! ! D34 D(21,4,5,6) -137.3097 -DE/DX = 0.0 ! ! D35 D(21,4,5,17) 45.3459 -DE/DX = 0.0 ! ! D36 D(3,4,18,19) 13.6707 -DE/DX = 0.0 ! ! D37 D(3,4,18,20) -166.6027 -DE/DX = 0.0 ! ! D38 D(5,4,18,19) -113.3227 -DE/DX = 0.0 ! ! D39 D(5,4,18,20) 66.4039 -DE/DX = 0.0 ! ! D40 D(21,4,18,19) 129.7521 -DE/DX = 0.0 ! ! D41 D(21,4,18,20) -50.5213 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -0.7429 -DE/DX = 0.0 ! ! D43 D(4,5,6,16) -179.2042 -DE/DX = 0.0 ! ! D44 D(17,5,6,7) 176.5095 -DE/DX = 0.0 ! ! D45 D(17,5,6,16) -1.9518 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 1.8695 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) -177.7591 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -179.6541 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) 0.7173 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -0.2443 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 178.738 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) 179.3856 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.6321 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -23.8089 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -146.957 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 97.8431 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 157.2448 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 34.0968 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -81.1032 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 51.5975 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -69.8194 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.4627 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 173.9746 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 52.5577 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -64.1602 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -69.018 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 169.5651 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 52.8472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277597D+01 0.705582D+01 0.235357D+02 x 0.261903D+01 0.665690D+01 0.222050D+02 y 0.910840D+00 0.231512D+01 0.772242D+01 z -0.130781D+00 -0.332413D+00 -0.110881D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123289D+03 0.182696D+02 0.203277D+02 aniso 0.734675D+02 0.108868D+02 0.121131D+02 xx 0.141377D+03 0.209499D+02 0.233100D+02 yx 0.144858D+02 0.214658D+01 0.238839D+01 yy 0.797017D+02 0.118106D+02 0.131410D+02 zx -0.731457D+01 -0.108391D+01 -0.120601D+01 zy -0.985746D+01 -0.146072D+01 -0.162527D+01 zz 0.148789D+03 0.220483D+02 0.245320D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04765199 0.26692831 0.01534941 6 -2.61945675 -0.68328476 -0.34270559 6 -3.79795589 -2.08877316 1.84113800 6 -6.40266320 -2.96829361 1.50304139 6 -7.65434824 -4.17947456 3.64522496 6 -6.37510256 -4.53503913 5.88092244 6 -3.84313822 -3.74588680 6.06731062 6 -2.51409903 -2.51308045 4.07214201 6 0.19279434 -1.66216554 4.40825961 6 1.56321080 -1.38277627 1.86344112 1 1.86513107 -3.25977776 1.03653586 1 3.43271834 -0.55854303 2.17047431 1 1.18813053 -3.00111441 5.63545405 1 0.18803276 0.15330334 5.42306171 1 -2.83449292 -4.10278182 7.82416572 1 -7.27903591 -5.45427378 7.47522076 1 -9.57615051 -4.85602475 3.38796370 7 -6.56204534 -5.27798422 -0.81953016 8 -4.57905838 -6.16865138 -1.45589113 8 -8.69296403 -5.68317768 -1.47945732 1 -7.56205385 -1.58609208 0.49072072 8 -3.89515897 -0.35498346 -2.23006363 1 0.94118852 0.39645397 -1.84377118 1 -0.09528844 2.21338547 0.73940092 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277597D+01 0.705582D+01 0.235357D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.277597D+01 0.705582D+01 0.235357D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123289D+03 0.182696D+02 0.203277D+02 aniso 0.734675D+02 0.108868D+02 0.121131D+02 xx 0.135712D+03 0.201104D+02 0.223759D+02 yx 0.275572D+02 0.408355D+01 0.454357D+01 yy 0.894788D+02 0.132594D+02 0.147531D+02 zx 0.122111D+02 0.180949D+01 0.201333D+01 zy -0.363154D+01 -0.538139D+00 -0.598761D+00 zz 0.144677D+03 0.214390D+02 0.238541D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C10H10O3N(+1) ortho-arenium 2\\1,1\C,-0.0365642751,0.11976 64297,-0.0705204231\C,-0.1449398074,0.0700893547,1.4349698178\C,1.1459 063721,-0.0078485172,2.2129379278\C,1.0375173551,-0.0316054862,3.67450 16979\C,2.2716092507,-0.0129893234,4.4563092735\C,3.4935179255,-0.0116 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A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 54 minutes 25.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 32.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:57:50 2021.