Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379105/Gau-5870.inp" -scrdir="/scratch/webmo-13362/379105/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5871. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C9H11O2N (S)-phenyalanine zwitterion ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 O 7 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 C 12 B12 11 A11 1 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 13 A17 12 D16 0 H 13 B19 12 A18 11 D17 0 H 12 B20 11 A19 16 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.52 B3 1.07 B4 1.07 B5 1.07 B6 1.54 B7 1.275 B8 1.5 B9 1.09 B10 1.54 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 109.47122 A9 109.47122 A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 D1 180. D2 -60. D3 60. D4 -120. D5 -60. D6 120. D7 120. D8 -60. D9 -104.84194 D10 180. D11 0. D12 0. D13 0. D14 180. D15 -180. D16 -180. D17 -180. D18 180. D19 180. D20 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.54 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.07 estimate D2E/DX2 ! ! R9 R(3,5) 1.07 estimate D2E/DX2 ! ! R10 R(3,6) 1.07 estimate D2E/DX2 ! ! R11 R(7,8) 1.275 estimate D2E/DX2 ! ! R12 R(7,9) 1.5 estimate D2E/DX2 ! ! R13 R(11,12) 1.4245 estimate D2E/DX2 ! ! R14 R(11,16) 1.4245 estimate D2E/DX2 ! ! R15 R(12,13) 1.4245 estimate D2E/DX2 ! ! R16 R(12,21) 1.09 estimate D2E/DX2 ! ! R17 R(13,14) 1.4245 estimate D2E/DX2 ! ! R18 R(13,20) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.4245 estimate D2E/DX2 ! ! R20 R(14,19) 1.09 estimate D2E/DX2 ! ! R21 R(15,16) 1.4245 estimate D2E/DX2 ! ! R22 R(15,18) 1.09 estimate D2E/DX2 ! ! R23 R(16,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A22 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,11,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,21) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,21) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(12,13,20) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,20) 120.0 estimate D2E/DX2 ! ! A31 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A32 A(13,14,19) 120.0 estimate D2E/DX2 ! ! A33 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A34 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A35 A(14,15,18) 120.0 estimate D2E/DX2 ! ! A36 A(16,15,18) 120.0 estimate D2E/DX2 ! ! A37 A(11,16,15) 120.0 estimate D2E/DX2 ! ! A38 A(11,16,17) 120.0 estimate D2E/DX2 ! ! A39 A(15,16,17) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(22,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(22,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,7) -60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -104.8419 estimate D2E/DX2 ! ! D11 D(2,1,11,16) 75.1581 estimate D2E/DX2 ! ! D12 D(22,1,11,12) 15.1581 estimate D2E/DX2 ! ! D13 D(22,1,11,16) -164.8419 estimate D2E/DX2 ! ! D14 D(23,1,11,12) 135.1581 estimate D2E/DX2 ! ! D15 D(23,1,11,16) -44.8419 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D21 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(10,2,3,5) 180.0 estimate D2E/DX2 ! ! D24 D(10,2,3,6) -60.0 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -60.0 estimate D2E/DX2 ! ! D26 D(1,2,7,9) 120.0 estimate D2E/DX2 ! ! D27 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D28 D(3,2,7,9) 0.0 estimate D2E/DX2 ! ! D29 D(10,2,7,8) 60.0 estimate D2E/DX2 ! ! D30 D(10,2,7,9) -120.0 estimate D2E/DX2 ! ! D31 D(1,11,12,13) 180.0 estimate D2E/DX2 ! ! D32 D(1,11,12,21) 0.0 estimate D2E/DX2 ! ! D33 D(16,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(16,11,12,21) -180.0 estimate D2E/DX2 ! ! D35 D(1,11,16,15) 180.0 estimate D2E/DX2 ! ! D36 D(1,11,16,17) 0.0 estimate D2E/DX2 ! ! D37 D(12,11,16,15) 0.0 estimate D2E/DX2 ! ! D38 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,20) 180.0 estimate D2E/DX2 ! ! D41 D(21,12,13,14) -180.0 estimate D2E/DX2 ! ! D42 D(21,12,13,20) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(12,13,14,19) 180.0 estimate D2E/DX2 ! ! D45 D(20,13,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(20,13,14,19) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D48 D(13,14,15,18) 180.0 estimate D2E/DX2 ! ! D49 D(19,14,15,16) 180.0 estimate D2E/DX2 ! ! D50 D(19,14,15,18) 0.0 estimate D2E/DX2 ! ! D51 D(14,15,16,11) 0.0 estimate D2E/DX2 ! ! D52 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D53 D(18,15,16,11) -180.0 estimate D2E/DX2 ! ! D54 D(18,15,16,17) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 138. 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 1.540000 3 7 0 1.433070 0.000000 2.046667 4 1 0 1.433070 0.000000 3.116667 5 1 0 1.937473 -0.873651 1.690000 6 1 0 1.937473 0.873651 1.690000 7 6 0 -0.725963 -1.257405 2.053333 8 8 0 -1.946635 -1.459171 1.745317 9 8 0 0.003015 -2.244777 2.915706 10 1 0 -0.513831 0.889981 1.903333 11 6 0 0.725963 1.257405 -0.513333 12 6 0 -0.023676 2.343979 -1.048682 13 6 0 0.647839 3.507078 -1.523515 14 6 0 2.068994 3.583603 -1.463000 15 6 0 2.818634 2.497030 -0.927651 16 6 0 2.147118 1.333930 -0.452818 17 1 0 2.720728 0.502505 -0.043180 18 1 0 3.906074 2.555585 -0.881346 19 1 0 2.582825 4.473585 -1.826333 20 1 0 0.074230 4.338504 -1.933154 21 1 0 -1.111117 2.285423 -1.094987 22 1 0 -1.027662 0.000000 -0.363333 23 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.498506 1.520000 0.000000 4 H 3.430350 2.130626 1.070000 0.000000 5 H 2.715358 2.130626 1.070000 1.747303 0.000000 6 H 2.715358 2.130626 1.070000 1.747303 1.747303 7 C 2.514809 1.540000 2.498506 2.715358 2.715358 8 O 2.994111 2.441460 3.693562 3.928382 3.928382 9 O 3.679725 2.632793 2.799877 2.669169 2.669169 10 H 2.163046 1.090000 2.145468 2.460623 3.027342 11 C 1.540000 2.514809 2.938480 3.906145 3.296033 12 C 2.567982 3.492287 4.146990 4.996646 4.658286 13 C 3.878194 4.701534 5.065805 5.869197 5.583961 14 C 4.389000 5.112823 5.056122 5.849783 5.461303 15 C 3.878194 4.502128 4.123289 4.950904 4.357756 16 C 2.567982 3.218821 2.921756 3.876913 3.083673 17 H 2.767081 3.187684 2.505600 3.448942 2.347596 18 H 4.750285 5.258455 4.606520 5.350783 4.716660 19 H 5.479000 6.165724 6.027854 6.765216 6.432264 20 H 4.750285 5.557960 6.042187 6.794832 6.615548 21 H 2.767081 3.660723 4.643924 5.425318 5.199019 22 H 1.090000 2.163046 3.444314 4.262112 3.710993 23 H 1.090000 2.163046 2.728583 3.707758 2.498640 6 7 8 9 10 6 H 0.000000 7 C 3.430350 0.000000 8 O 4.531161 1.275000 0.000000 9 O 3.868989 1.500000 2.405852 0.000000 10 H 2.460623 2.163046 2.756160 3.334477 0.000000 11 C 2.543560 3.875582 4.429906 4.954416 2.740870 12 C 3.675370 4.804755 5.095895 6.064137 3.326974 13 C 4.350261 6.114039 6.486925 7.294266 4.465643 14 C 4.159633 6.603919 7.200566 7.577028 5.025812 15 C 3.203732 5.962065 6.745671 6.721892 4.658584 16 C 2.201699 4.609816 5.421442 5.362022 3.581786 17 H 1.937821 4.401400 5.369467 4.867086 3.794920 18 H 3.649126 6.678848 7.567816 7.259129 5.483087 19 H 5.073520 7.670993 8.274678 8.618512 6.028425 20 H 5.348282 6.917122 7.157379 8.176558 5.191989 21 H 4.363846 4.755196 4.773615 6.152208 3.360645 22 H 3.710993 2.740870 2.723986 4.105291 2.488748 23 H 3.058322 2.740870 3.290027 3.584481 3.059760 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 C 1.424500 2.467306 2.849000 2.467306 1.424500 17 H 2.184034 3.454536 3.939000 3.454536 2.184034 18 H 3.454536 3.939000 3.454536 2.184034 1.090000 19 H 3.939000 3.454536 2.184034 1.090000 2.184034 20 H 3.454536 2.184034 1.090000 2.184034 3.454536 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 H 2.163046 2.640440 4.056220 4.862177 4.620347 23 H 2.163046 3.349196 4.549518 4.862177 4.135506 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 2.184034 2.514500 0.000000 19 H 3.454536 4.355242 2.514500 0.000000 20 H 3.939000 5.029000 4.355242 2.514500 0.000000 21 H 3.454536 4.355242 5.029000 4.355242 2.514500 22 H 3.444794 3.795449 5.580422 5.932027 4.743534 23 H 2.760691 2.629051 4.862878 5.932027 5.476736 21 22 23 21 H 0.000000 22 H 2.401133 0.000000 23 H 3.641286 1.779963 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.492743 -0.601149 0.699530 2 6 0 -1.380085 -0.028157 -0.421140 3 7 0 -1.154005 1.470996 -0.529891 4 1 0 -1.770535 1.869114 -1.308539 5 1 0 -1.406578 1.938099 0.399045 6 1 0 -0.125753 1.661101 -0.756734 7 6 0 -2.859999 -0.301766 -0.094656 8 8 0 -3.271666 -1.500770 0.041526 9 8 0 -3.817161 0.842325 0.063135 10 1 0 -1.122791 -0.503990 -1.367440 11 6 0 0.987172 -0.327540 0.373046 12 6 0 1.821152 -1.384576 -0.092090 13 6 0 3.190073 -1.131488 -0.394088 14 6 0 3.725013 0.178636 -0.230951 15 6 0 2.891032 1.235672 0.234185 16 6 0 1.522111 0.982584 0.536183 17 1 0 0.883965 1.791408 0.892095 18 1 0 3.300358 2.238154 0.359014 19 1 0 4.772484 0.372294 -0.462034 20 1 0 3.828219 -1.940312 -0.750000 21 1 0 1.411827 -2.387058 -0.216919 22 1 0 -0.654866 -1.676200 0.777516 23 1 0 -0.750037 -0.125316 1.645830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3606700 0.4579541 0.4018180 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 657.5693312800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 5.67D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 6.75D-15 for 1555 1521. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 872. Iteration 1 A^-1*A deviation from orthogonality is 5.00D-09 for 1801 1775. Iteration 2 A*A^-1 deviation from unit magnitude is 1.13D-14 for 173. Iteration 2 A*A^-1 deviation from orthogonality is 8.48D-15 for 1161 358. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 322. Iteration 2 A^-1*A deviation from orthogonality is 9.09D-16 for 1344 238. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00658 SCF Done: E(RB3LYP) = -554.730520507 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0115 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10172 -19.06758 -14.46938 -10.28474 -10.26720 Alpha occ. eigenvalues -- -10.21854 -10.21360 -10.20944 -10.20869 -10.20690 Alpha occ. eigenvalues -- -10.20548 -10.20470 -1.00076 -0.97863 -0.85634 Alpha occ. eigenvalues -- -0.84408 -0.80003 -0.74972 -0.74076 -0.66441 Alpha occ. eigenvalues -- -0.61816 -0.59539 -0.58455 -0.56977 -0.52890 Alpha occ. eigenvalues -- -0.51366 -0.49465 -0.46742 -0.45635 -0.42865 Alpha occ. eigenvalues -- -0.42638 -0.41807 -0.39764 -0.39689 -0.36600 Alpha occ. eigenvalues -- -0.35918 -0.35211 -0.34851 -0.33116 -0.26006 Alpha occ. eigenvalues -- -0.25562 -0.23366 -0.21367 -0.20145 Alpha virt. eigenvalues -- -0.02525 -0.01806 0.01720 0.03354 0.07753 Alpha virt. eigenvalues -- 0.09137 0.09613 0.11575 0.11960 0.13617 Alpha virt. eigenvalues -- 0.14463 0.15131 0.16063 0.17254 0.18581 Alpha virt. eigenvalues -- 0.18974 0.21079 0.21871 0.22337 0.28501 Alpha virt. eigenvalues -- 0.29829 0.30830 0.31672 0.33230 0.36695 Alpha virt. eigenvalues -- 0.43991 0.50108 0.50694 0.51668 0.52814 Alpha virt. eigenvalues -- 0.53483 0.54149 0.56244 0.56900 0.57761 Alpha virt. eigenvalues -- 0.58065 0.59336 0.59899 0.60365 0.60488 Alpha virt. eigenvalues -- 0.63469 0.64445 0.64929 0.65932 0.67345 Alpha virt. eigenvalues -- 0.70854 0.72607 0.73633 0.77424 0.79034 Alpha virt. eigenvalues -- 0.79379 0.80896 0.81641 0.82620 0.83593 Alpha virt. eigenvalues -- 0.84692 0.85093 0.87201 0.89167 0.90343 Alpha virt. eigenvalues -- 0.91743 0.92824 0.94087 0.95535 0.97047 Alpha virt. eigenvalues -- 0.97935 1.00697 1.02017 1.03367 1.09019 Alpha virt. eigenvalues -- 1.09591 1.10544 1.11443 1.13107 1.15215 Alpha virt. eigenvalues -- 1.16059 1.17182 1.24184 1.27534 1.29457 Alpha virt. eigenvalues -- 1.34613 1.38537 1.41048 1.43502 1.46173 Alpha virt. eigenvalues -- 1.46233 1.47602 1.48588 1.50246 1.51457 Alpha virt. eigenvalues -- 1.53444 1.61551 1.67877 1.71259 1.74784 Alpha virt. eigenvalues -- 1.75803 1.77016 1.78424 1.79807 1.81931 Alpha virt. eigenvalues -- 1.85671 1.87724 1.88418 1.89737 1.90569 Alpha virt. eigenvalues -- 1.91067 1.93649 1.95058 1.96514 1.98332 Alpha virt. eigenvalues -- 2.00227 2.01396 2.02095 2.03467 2.08149 Alpha virt. eigenvalues -- 2.09695 2.10850 2.11820 2.18264 2.20680 Alpha virt. eigenvalues -- 2.25057 2.25556 2.27621 2.30061 2.31396 Alpha virt. eigenvalues -- 2.34391 2.36485 2.41128 2.46892 2.52402 Alpha virt. eigenvalues -- 2.55657 2.56137 2.57543 2.60020 2.61992 Alpha virt. eigenvalues -- 2.66919 2.67609 2.69380 2.71546 2.72659 Alpha virt. eigenvalues -- 2.80308 2.90071 2.96227 3.00636 3.02260 Alpha virt. eigenvalues -- 3.31799 3.69804 3.84628 4.03627 4.05226 Alpha virt. eigenvalues -- 4.10468 4.13243 4.21460 4.32566 4.32901 Alpha virt. eigenvalues -- 4.39987 4.59881 4.67439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214671 0.335426 -0.050814 0.004214 -0.002230 -0.005130 2 C 0.335426 5.447244 0.148192 -0.025968 -0.027388 -0.017473 3 N -0.050814 0.148192 6.912954 0.278167 0.273334 0.242410 4 H 0.004214 -0.025968 0.278167 0.311250 -0.009423 -0.006506 5 H -0.002230 -0.027388 0.273334 -0.009423 0.322780 -0.007689 6 H -0.005130 -0.017473 0.242410 -0.006506 -0.007689 0.337524 7 C -0.034290 0.164487 -0.032038 0.005431 0.004513 0.004352 8 O 0.001494 -0.093003 0.002155 0.000199 0.000171 -0.000027 9 O -0.000616 -0.087064 -0.002790 0.013903 0.015088 0.000542 10 H -0.034704 0.363446 -0.033358 -0.002492 0.003826 -0.001205 11 C 0.313567 -0.045489 -0.005248 0.000056 -0.001324 0.008459 12 C -0.041049 -0.002031 0.000162 -0.000001 -0.000001 -0.000189 13 C 0.005776 -0.000145 0.000017 -0.000001 0.000000 -0.000137 14 C 0.000269 0.000009 0.000019 0.000000 -0.000002 -0.000142 15 C 0.005098 0.000107 -0.000764 0.000001 0.000024 0.001648 16 C -0.058659 -0.008057 -0.016890 0.000405 0.000355 0.029788 17 H -0.004386 -0.000954 -0.000366 0.000343 0.000577 -0.001842 18 H -0.000137 -0.000002 -0.000007 0.000000 0.000001 0.000020 19 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000139 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.008138 0.000269 0.000012 0.000000 0.000000 -0.000004 22 H 0.355908 -0.031385 0.004237 -0.000084 -0.000100 -0.000075 23 H 0.366880 -0.040319 -0.004847 -0.000069 0.005216 0.000254 7 8 9 10 11 12 1 C -0.034290 0.001494 -0.000616 -0.034704 0.313567 -0.041049 2 C 0.164487 -0.093003 -0.087064 0.363446 -0.045489 -0.002031 3 N -0.032038 0.002155 -0.002790 -0.033358 -0.005248 0.000162 4 H 0.005431 0.000199 0.013903 -0.002492 0.000056 -0.000001 5 H 0.004513 0.000171 0.015088 0.003826 -0.001324 -0.000001 6 H 0.004352 -0.000027 0.000542 -0.001205 0.008459 -0.000189 7 C 4.550876 0.456198 0.387466 -0.019040 0.003766 -0.000022 8 O 0.456198 8.277708 -0.070970 0.001075 0.000423 -0.000009 9 O 0.387466 -0.070970 8.476167 0.000933 -0.000053 0.000000 10 H -0.019040 0.001075 0.000933 0.491870 -0.003237 0.002231 11 C 0.003766 0.000423 -0.000053 -0.003237 4.768242 0.552118 12 C -0.000022 -0.000009 0.000000 0.002231 0.552118 4.947447 13 C 0.000001 0.000000 0.000000 -0.000082 -0.024303 0.511641 14 C 0.000000 0.000000 0.000000 -0.000008 -0.030447 -0.037560 15 C 0.000002 0.000000 0.000000 -0.000014 -0.025098 -0.037687 16 C -0.000026 -0.000003 0.000000 -0.000149 0.500726 -0.038948 17 H -0.000182 0.000000 -0.000015 0.000049 -0.054871 0.003990 18 H 0.000000 0.000000 0.000000 0.000000 0.003284 0.000583 19 H 0.000000 0.000000 0.000000 0.000000 0.000412 0.004112 20 H 0.000000 0.000000 0.000000 0.000002 0.003534 -0.036563 21 H -0.000014 -0.000001 0.000000 0.000202 -0.040621 0.360283 22 H -0.001826 0.010630 0.000166 -0.001591 -0.023909 -0.004331 23 H -0.000639 -0.000053 0.000770 0.005065 -0.036296 0.001969 13 14 15 16 17 18 1 C 0.005776 0.000269 0.005098 -0.058659 -0.004386 -0.000137 2 C -0.000145 0.000009 0.000107 -0.008057 -0.000954 -0.000002 3 N 0.000017 0.000019 -0.000764 -0.016890 -0.000366 -0.000007 4 H -0.000001 0.000000 0.000001 0.000405 0.000343 0.000000 5 H 0.000000 -0.000002 0.000024 0.000355 0.000577 0.000001 6 H -0.000137 -0.000142 0.001648 0.029788 -0.001842 0.000020 7 C 0.000001 0.000000 0.000002 -0.000026 -0.000182 0.000000 8 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 -0.000015 0.000000 10 H -0.000082 -0.000008 -0.000014 -0.000149 0.000049 0.000000 11 C -0.024303 -0.030447 -0.025098 0.500726 -0.054871 0.003284 12 C 0.511641 -0.037560 -0.037687 -0.038948 0.003990 0.000583 13 C 4.900816 0.532306 -0.026980 -0.040573 0.000305 0.003892 14 C 0.532306 4.885634 0.539899 -0.038242 0.003711 -0.038021 15 C -0.026980 0.539899 4.874073 0.514742 -0.031787 0.360537 16 C -0.040573 -0.038242 0.514742 5.068024 0.358052 -0.036956 17 H 0.000305 0.003711 -0.031787 0.358052 0.567145 -0.003965 18 H 0.003892 -0.038021 0.360537 -0.036956 -0.003965 0.552877 19 H -0.040237 0.363377 -0.039874 0.004467 -0.000138 -0.004379 20 H 0.360313 -0.039584 0.003920 0.000564 0.000013 -0.000137 21 H -0.040117 0.004023 0.000167 0.004994 -0.000132 0.000011 22 H 0.000065 0.000008 -0.000137 0.003824 0.000017 0.000002 23 H -0.000160 0.000006 0.000105 -0.002992 0.002365 -0.000002 19 20 21 22 23 1 C 0.000003 -0.000139 -0.008138 0.355908 0.366880 2 C 0.000000 0.000000 0.000269 -0.031385 -0.040319 3 N 0.000000 0.000000 0.000012 0.004237 -0.004847 4 H 0.000000 0.000000 0.000000 -0.000084 -0.000069 5 H 0.000000 0.000000 0.000000 -0.000100 0.005216 6 H 0.000000 0.000000 -0.000004 -0.000075 0.000254 7 C 0.000000 0.000000 -0.000014 -0.001826 -0.000639 8 O 0.000000 0.000000 -0.000001 0.010630 -0.000053 9 O 0.000000 0.000000 0.000000 0.000166 0.000770 10 H 0.000000 0.000002 0.000202 -0.001591 0.005065 11 C 0.000412 0.003534 -0.040621 -0.023909 -0.036296 12 C 0.004112 -0.036563 0.360283 -0.004331 0.001969 13 C -0.040237 0.360313 -0.040117 0.000065 -0.000160 14 C 0.363377 -0.039584 0.004023 0.000008 0.000006 15 C -0.039874 0.003920 0.000167 -0.000137 0.000105 16 C 0.004467 0.000564 0.004994 0.003824 -0.002992 17 H -0.000138 0.000013 -0.000132 0.000017 0.002365 18 H -0.004379 -0.000137 0.000011 0.000002 -0.000002 19 H 0.558543 -0.004392 -0.000133 0.000000 0.000000 20 H -0.004392 0.556215 -0.004093 -0.000006 0.000002 21 H -0.000133 -0.004093 0.557945 0.005434 0.000040 22 H 0.000000 -0.000006 0.005434 0.505355 -0.021589 23 H 0.000000 0.000002 0.000040 -0.021589 0.536153 Mulliken charges: 1 1 C -0.363014 2 C -0.079903 3 N -0.714540 4 H 0.430573 5 H 0.422271 6 H 0.415421 7 C 0.510984 8 O -0.585988 9 O -0.733527 10 H 0.227181 11 C 0.136308 12 C -0.186145 13 C -0.142399 14 C -0.145256 15 C -0.137982 16 C -0.244446 17 H 0.162068 18 H 0.162399 19 H 0.158240 20 H 0.160352 21 H 0.159874 22 H 0.199387 23 H 0.188140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024513 2 C 0.147278 3 N 0.553726 7 C 0.510984 8 O -0.585988 9 O -0.733527 11 C 0.136308 12 C -0.026271 13 C 0.017954 14 C 0.012984 15 C 0.024417 16 C -0.082378 Electronic spatial extent (au): = 2659.4867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0654 Y= 5.7428 Z= -2.6163 Tot= 14.5096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.4551 YY= -61.2491 ZZ= -67.0822 XY= -7.1569 XZ= 2.3288 YZ= -1.2212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8596 YY= 21.3464 ZZ= 15.5133 XY= -7.1569 XZ= 2.3288 YZ= -1.2212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 249.9131 YYY= 30.1044 ZZZ= -7.3338 XYY= 19.0247 XXY= 12.5373 XXZ= -21.7186 XZZ= -21.3161 YZZ= 7.5524 YYZ= -6.7269 XYZ= 8.1780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3444.6784 YYYY= -486.3906 ZZZZ= -148.1493 XXXY= 10.5678 XXXZ= -11.5165 YYYX= -50.2682 YYYZ= -4.9789 ZZZX= 8.8148 ZZZY= -10.8261 XXYY= -586.3451 XXZZ= -490.7153 YYZZ= -104.9524 XXYZ= 6.4627 YYXZ= 5.9855 ZZXY= -10.1350 N-N= 6.575693312800D+02 E-N=-2.605606082769D+03 KE= 5.484484088475D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.015164859 0.024535496 -0.001548584 2 6 -0.004718452 -0.023524012 -0.001840493 3 7 0.009309527 0.005504350 0.013116897 4 1 0.002227757 -0.006434252 -0.032801583 5 1 -0.015817741 0.023547679 0.018386863 6 1 -0.012040827 -0.025013895 0.013106304 7 6 -0.004891523 -0.112312224 0.073684679 8 8 0.054799005 0.024225585 0.003398682 9 8 -0.044109437 0.101973235 -0.079120162 10 1 0.004404522 0.002115705 0.004278322 11 6 -0.001778775 0.002480554 -0.008812372 12 6 0.024305515 0.005979054 -0.000426891 13 6 0.011245134 -0.017190810 0.008881496 14 6 -0.009263751 -0.017569211 0.007149071 15 6 -0.020222542 0.000595289 -0.000616038 16 6 -0.007730538 0.023377359 -0.012158883 17 1 0.001542847 0.001879574 -0.008606474 18 1 -0.002961109 -0.000397803 -0.000061196 19 1 -0.001265898 -0.002609236 0.000925609 20 1 0.001388171 -0.002313280 0.001013784 21 1 0.002788101 -0.000445413 0.000017104 22 1 -0.001297387 -0.003423821 0.003622170 23 1 -0.001077458 -0.004979923 -0.001588307 ------------------------------------------------------------------- Cartesian Forces: Max 0.112312224 RMS 0.026435165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134051544 RMS 0.017296087 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01154 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04265 Eigenvalues --- 0.04356 0.04633 0.05410 0.05442 0.05715 Eigenvalues --- 0.05715 0.08669 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.17420 0.21983 0.22000 Eigenvalues --- 0.22000 0.23483 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.30367 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 Eigenvalues --- 0.37230 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-8.73765951D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.11856455 RMS(Int)= 0.00335161 Iteration 2 RMS(Cart)= 0.00525128 RMS(Int)= 0.00030832 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00030823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01219 0.00000 0.02160 0.02160 2.93178 R2 2.91018 -0.00175 0.00000 -0.00310 -0.00310 2.90708 R3 2.05980 0.00002 0.00000 0.00002 0.00002 2.05983 R4 2.05980 0.00409 0.00000 0.00620 0.00620 2.06600 R5 2.87238 -0.01147 0.00000 -0.01936 -0.01936 2.85303 R6 2.91018 -0.01475 0.00000 -0.02613 -0.02613 2.88405 R7 2.05980 0.00108 0.00000 0.00163 0.00163 2.06143 R8 2.02201 -0.03280 0.00000 -0.04710 -0.04710 1.97491 R9 2.02201 -0.03281 0.00000 -0.04712 -0.04712 1.97489 R10 2.02201 -0.03047 0.00000 -0.04376 -0.04376 1.97825 R11 2.40940 -0.05711 0.00000 -0.04521 -0.04521 2.36419 R12 2.83459 -0.13405 0.00000 -0.21522 -0.21522 2.61937 R13 2.69191 -0.02108 0.00000 -0.02736 -0.02736 2.66456 R14 2.69191 -0.01467 0.00000 -0.01887 -0.01886 2.67305 R15 2.69191 -0.02462 0.00000 -0.03228 -0.03228 2.65963 R16 2.05980 -0.00276 0.00000 -0.00419 -0.00419 2.05562 R17 2.69191 -0.02541 0.00000 -0.03349 -0.03349 2.65843 R18 2.05980 -0.00288 0.00000 -0.00436 -0.00436 2.05544 R19 2.69191 -0.02694 0.00000 -0.03537 -0.03538 2.65654 R20 2.05980 -0.00303 0.00000 -0.00460 -0.00460 2.05520 R21 2.69191 -0.02331 0.00000 -0.03034 -0.03034 2.66158 R22 2.05980 -0.00298 0.00000 -0.00451 -0.00451 2.05529 R23 2.05980 -0.00385 0.00000 -0.00584 -0.00584 2.05396 A1 1.91063 0.03468 0.00000 0.07840 0.07812 1.98875 A2 1.91063 -0.01872 0.00000 -0.05499 -0.05459 1.85604 A3 1.91063 -0.00331 0.00000 0.00504 0.00378 1.91441 A4 1.91063 -0.00775 0.00000 -0.01747 -0.01619 1.89444 A5 1.91063 -0.00855 0.00000 -0.00621 -0.00765 1.90299 A6 1.91063 0.00365 0.00000 -0.00477 -0.00523 1.90540 A7 1.91063 0.02109 0.00000 0.05627 0.05648 1.96711 A8 1.91063 -0.00035 0.00000 0.00360 0.00433 1.91497 A9 1.91063 -0.00519 0.00000 -0.00592 -0.00583 1.90480 A10 1.91063 -0.01666 0.00000 -0.04408 -0.04448 1.86615 A11 1.91063 -0.00487 0.00000 -0.01851 -0.01895 1.89168 A12 1.91063 0.00598 0.00000 0.00862 0.00793 1.91856 A13 1.91063 0.00066 0.00000 -0.00078 -0.00083 1.90981 A14 1.91063 0.00141 0.00000 0.00244 0.00235 1.91298 A15 1.91063 0.00588 0.00000 0.01956 0.01944 1.93008 A16 1.91063 -0.00612 0.00000 -0.02404 -0.02407 1.88656 A17 1.91063 -0.00154 0.00000 -0.00148 -0.00154 1.90909 A18 1.91063 -0.00030 0.00000 0.00430 0.00414 1.91477 A19 2.09440 -0.00574 0.00000 -0.01122 -0.01124 2.08316 A20 2.09440 -0.03283 0.00000 -0.06423 -0.06425 2.03015 A21 2.09440 0.03856 0.00000 0.07545 0.07544 2.16983 A22 2.09440 -0.00612 0.00000 -0.01222 -0.01223 2.08216 A23 2.09440 0.01554 0.00000 0.03017 0.03015 2.12454 A24 2.09440 -0.00942 0.00000 -0.01795 -0.01796 2.07643 A25 2.09440 0.00441 0.00000 0.00928 0.00928 2.10368 A26 2.09440 -0.00272 0.00000 -0.00601 -0.00602 2.08838 A27 2.09440 -0.00169 0.00000 -0.00327 -0.00327 2.09112 A28 2.09440 0.00166 0.00000 0.00256 0.00257 2.09696 A29 2.09440 -0.00098 0.00000 -0.00170 -0.00170 2.09270 A30 2.09440 -0.00067 0.00000 -0.00087 -0.00087 2.09353 A31 2.09440 -0.00111 0.00000 -0.00348 -0.00349 2.09090 A32 2.09440 0.00074 0.00000 0.00224 0.00224 2.09663 A33 2.09440 0.00037 0.00000 0.00124 0.00124 2.09563 A34 2.09440 0.00063 0.00000 0.00097 0.00096 2.09535 A35 2.09440 -0.00006 0.00000 0.00019 0.00019 2.09459 A36 2.09440 -0.00057 0.00000 -0.00116 -0.00116 2.09323 A37 2.09440 0.00382 0.00000 0.00863 0.00859 2.10298 A38 2.09440 0.00190 0.00000 0.00585 0.00581 2.10020 A39 2.09440 -0.00572 0.00000 -0.01448 -0.01452 2.07988 D1 -1.04720 -0.00728 0.00000 -0.03000 -0.03060 -1.07780 D2 3.14159 0.00042 0.00000 -0.01269 -0.01358 3.12801 D3 1.04720 -0.00351 0.00000 -0.02183 -0.02236 1.02483 D4 3.14159 -0.00756 0.00000 -0.02295 -0.02238 3.11921 D5 1.04720 0.00015 0.00000 -0.00563 -0.00536 1.04184 D6 -1.04720 -0.00378 0.00000 -0.01477 -0.01414 -1.06134 D7 1.04720 0.00146 0.00000 0.01348 0.01374 1.06094 D8 -1.04720 0.00917 0.00000 0.03080 0.03076 -1.01643 D9 3.14159 0.00524 0.00000 0.02165 0.02198 -3.11961 D10 -1.82984 0.01041 0.00000 0.05880 0.05885 -1.77099 D11 1.31176 0.01202 0.00000 0.06956 0.06969 1.38144 D12 0.26456 0.00396 0.00000 0.02877 0.02877 0.29333 D13 -2.87703 0.00558 0.00000 0.03953 0.03961 -2.83742 D14 2.35895 -0.00154 0.00000 0.00843 0.00826 2.36721 D15 -0.78264 0.00007 0.00000 0.01919 0.01910 -0.76354 D16 3.14159 0.00328 0.00000 0.01450 0.01470 -3.12689 D17 -1.04720 -0.00295 0.00000 -0.01391 -0.01375 -1.06095 D18 1.04720 0.00116 0.00000 0.00482 0.00504 1.05224 D19 -1.04720 0.00556 0.00000 0.02639 0.02587 -1.02133 D20 1.04720 -0.00066 0.00000 -0.00203 -0.00259 1.04461 D21 -3.14159 0.00344 0.00000 0.01670 0.01621 -3.12539 D22 1.04720 -0.00030 0.00000 -0.00138 -0.00104 1.04616 D23 3.14159 -0.00652 0.00000 -0.02980 -0.02950 3.11209 D24 -1.04720 -0.00242 0.00000 -0.01106 -0.01071 -1.05790 D25 -1.04720 0.00676 0.00000 0.01944 0.01936 -1.02783 D26 2.09440 0.00538 0.00000 0.00931 0.00924 2.10363 D27 3.14159 -0.00865 0.00000 -0.02470 -0.02473 3.11686 D28 0.00000 -0.01003 0.00000 -0.03483 -0.03486 -0.03486 D29 1.04720 0.00385 0.00000 0.01968 0.01978 1.06698 D30 -2.09440 0.00247 0.00000 0.00955 0.00965 -2.08474 D31 3.14159 -0.00019 0.00000 -0.00088 -0.00101 3.14059 D32 0.00000 0.00046 0.00000 0.00323 0.00312 0.00312 D33 0.00000 -0.00180 0.00000 -0.01163 -0.01155 -0.01155 D34 3.14159 -0.00116 0.00000 -0.00752 -0.00742 3.13418 D35 3.14159 0.00009 0.00000 0.00023 0.00012 -3.14147 D36 0.00000 0.00280 0.00000 0.01725 0.01726 0.01726 D37 0.00000 0.00170 0.00000 0.01098 0.01093 0.01093 D38 3.14159 0.00442 0.00000 0.02801 0.02807 -3.11353 D39 0.00000 0.00070 0.00000 0.00453 0.00454 0.00454 D40 3.14159 0.00050 0.00000 0.00322 0.00324 -3.13835 D41 -3.14159 0.00005 0.00000 0.00042 0.00041 -3.14119 D42 0.00000 -0.00015 0.00000 -0.00090 -0.00089 -0.00089 D43 0.00000 0.00050 0.00000 0.00323 0.00326 0.00326 D44 -3.14159 -0.00038 0.00000 -0.00238 -0.00237 3.13922 D45 3.14159 0.00071 0.00000 0.00454 0.00456 -3.13703 D46 0.00000 -0.00017 0.00000 -0.00107 -0.00107 -0.00107 D47 0.00000 -0.00061 0.00000 -0.00388 -0.00386 -0.00386 D48 3.14159 -0.00146 0.00000 -0.00929 -0.00930 3.13229 D49 3.14159 0.00027 0.00000 0.00174 0.00176 -3.13983 D50 0.00000 -0.00058 0.00000 -0.00368 -0.00368 -0.00368 D51 0.00000 -0.00050 0.00000 -0.00323 -0.00330 -0.00330 D52 3.14159 -0.00321 0.00000 -0.02026 -0.02024 3.12136 D53 -3.14159 0.00036 0.00000 0.00219 0.00214 -3.13946 D54 0.00000 -0.00235 0.00000 -0.01484 -0.01480 -0.01480 Item Value Threshold Converged? Maximum Force 0.134052 0.000450 NO RMS Force 0.017296 0.000300 NO Maximum Displacement 0.513660 0.001800 NO RMS Displacement 0.116881 0.001200 NO Predicted change in Energy=-4.354032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066261 0.036678 0.025246 2 6 0 0.001858 -0.022296 1.574215 3 7 0 1.368913 -0.074914 2.212775 4 1 0 1.265561 -0.127740 3.251385 5 1 0 1.872668 -0.932789 1.892709 6 1 0 1.925364 0.775537 1.961817 7 6 0 -0.741322 -1.281656 2.011142 8 8 0 -1.919760 -1.461248 1.631386 9 8 0 -0.034006 -2.166800 2.809597 10 1 0 -0.517029 0.862920 1.944529 11 6 0 0.781992 1.283185 -0.522940 12 6 0 0.014728 2.357472 -1.018292 13 6 0 0.642564 3.510801 -1.524733 14 6 0 2.046387 3.599418 -1.546026 15 6 0 2.821296 2.530428 -1.063333 16 6 0 2.193042 1.376538 -0.555835 17 1 0 2.806130 0.550919 -0.203918 18 1 0 3.906941 2.591723 -1.086179 19 1 0 2.531249 4.489872 -1.939473 20 1 0 0.040668 4.334711 -1.901520 21 1 0 -1.071153 2.294579 -1.004766 22 1 0 -0.966071 0.047827 -0.324459 23 1 0 0.565170 -0.857894 -0.356973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551429 0.000000 3 N 2.548458 1.509757 0.000000 4 H 3.445769 2.102608 1.045075 0.000000 5 H 2.773155 2.104843 1.045065 1.691946 0.000000 6 H 2.784328 2.118171 1.046845 1.707113 1.710535 7 C 2.516740 1.526174 2.439256 2.626271 2.639825 8 O 2.961038 2.401347 3.615979 3.814303 3.837977 9 O 3.552180 2.475147 2.588506 2.458010 2.449259 10 H 2.169459 1.090864 2.123267 2.422169 2.989633 11 C 1.538362 2.590550 3.110152 4.058334 3.454776 12 C 2.545135 3.519170 4.264987 5.096175 4.769873 13 C 3.847608 4.743075 5.230096 6.036423 5.739125 14 C 4.368399 5.199309 5.299837 6.125075 5.691746 15 C 3.872209 4.628422 4.430587 5.301222 4.651016 16 C 2.579938 3.360824 3.232817 4.197380 3.380976 17 H 2.797113 3.369611 2.880567 3.843573 2.732872 18 H 4.744927 5.400043 4.943241 5.760800 5.043235 19 H 5.455934 6.253278 6.279288 7.061820 6.672676 20 H 4.710219 5.573665 6.175471 6.925767 6.745291 21 H 2.729973 3.629106 4.681986 5.426111 5.241884 22 H 1.090013 2.132315 3.450329 4.218727 3.733079 23 H 1.093280 2.178310 2.804045 3.747521 2.603119 6 7 8 9 10 6 H 0.000000 7 C 3.368336 0.000000 8 O 4.460646 1.251074 0.000000 9 O 3.635273 1.386112 2.332821 0.000000 10 H 2.444016 2.157302 2.732667 3.187610 0.000000 11 C 2.781910 3.914137 4.412765 4.865599 2.820015 12 C 3.877383 4.795033 5.034448 5.926563 3.360768 13 C 4.613380 6.114343 6.422449 7.174909 4.515718 14 C 4.504877 6.652041 7.171932 7.519891 5.122840 15 C 3.610245 6.056123 6.758150 6.724306 4.792935 16 C 2.602196 4.718672 5.454549 5.370393 3.722917 17 H 2.348747 4.566097 5.454466 4.953145 3.969453 18 H 4.063921 6.797264 7.600143 7.304223 5.634310 19 H 5.420650 7.721892 8.244898 8.570034 6.126357 20 H 5.580785 6.889412 7.065255 8.029311 5.211185 21 H 4.481877 4.689771 4.666441 5.960616 3.324913 22 H 3.757261 2.696863 2.648048 3.949129 2.452412 23 H 3.145634 2.737602 3.239210 3.478421 3.070711 11 12 13 14 15 11 C 0.000000 12 C 1.410022 0.000000 13 C 2.446488 1.407418 0.000000 14 C 2.830254 2.438969 1.406778 0.000000 15 C 2.450796 2.812252 2.433289 1.405780 0.000000 16 C 1.414518 2.433341 2.810307 2.437864 1.408445 17 H 2.176034 3.423268 3.896982 3.416403 2.158073 18 H 3.434358 3.899846 3.419531 2.165311 1.087614 19 H 3.917820 3.424701 2.167423 1.087566 2.165911 20 H 3.429556 2.165695 1.087692 2.165626 3.419047 21 H 2.165461 1.087785 2.164806 3.422663 3.900027 22 H 2.149704 2.603428 4.002568 4.814658 4.588397 23 H 2.158420 3.328500 4.522737 4.845151 4.131559 16 17 18 19 20 16 C 0.000000 17 H 1.086908 0.000000 18 H 2.166884 2.480937 0.000000 19 H 3.423695 4.313127 2.494716 0.000000 20 H 3.897995 4.984647 4.318663 2.495698 0.000000 21 H 3.420425 4.326088 4.987618 4.320913 2.490472 22 H 3.434968 3.807510 5.549582 5.879735 4.677394 23 H 2.771679 2.651431 4.857883 5.913407 5.442782 21 22 23 21 H 0.000000 22 H 2.349842 0.000000 23 H 3.610440 1.779350 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.472329 -0.532842 0.659188 2 6 0 -1.438394 -0.005565 -0.434260 3 7 0 -1.353487 1.490987 -0.614513 4 1 0 -2.032688 1.791580 -1.349708 5 1 0 -1.611100 1.967036 0.279452 6 1 0 -0.386309 1.773194 -0.898784 7 6 0 -2.879321 -0.325209 -0.045977 8 8 0 -3.215726 -1.516435 0.135674 9 8 0 -3.732963 0.757928 0.093360 10 1 0 -1.195498 -0.481025 -1.385534 11 6 0 1.013930 -0.277731 0.355035 12 6 0 1.807775 -1.332456 -0.140473 13 6 0 3.170054 -1.127589 -0.428658 14 6 0 3.754554 0.134681 -0.218753 15 6 0 2.974690 1.190853 0.283770 16 6 0 1.611236 0.986085 0.571488 17 1 0 1.026328 1.807379 0.977355 18 1 0 3.425140 2.165786 0.455537 19 1 0 4.807795 0.292061 -0.439465 20 1 0 3.772208 -1.947641 -0.813365 21 1 0 1.361487 -2.310826 -0.304473 22 1 0 -0.634264 -1.609129 0.718443 23 1 0 -0.722355 -0.078624 1.621703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3937821 0.4538538 0.4012615 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.9795723688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 5.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002164 -0.004275 -0.002122 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9839163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1122 728. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-10 for 1788 1766. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 53. Iteration 2 A*A^-1 deviation from orthogonality is 7.58D-15 for 1231 140. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 278. Iteration 2 A^-1*A deviation from orthogonality is 7.26D-16 for 1727 380. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00671 SCF Done: E(RB3LYP) = -554.774422939 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.015175083 0.017582247 0.001517844 2 6 -0.003596052 -0.008556754 -0.008520122 3 7 0.009477867 0.011893571 -0.000804526 4 1 0.002704315 -0.004407930 -0.016934910 5 1 -0.008964798 0.010519504 0.010563104 6 1 -0.005727600 -0.013038597 0.004747279 7 6 0.016224928 -0.084582117 0.059312366 8 8 0.017487671 0.012850968 -0.000874128 9 8 -0.037408015 0.069955196 -0.055829346 10 1 0.003171585 0.001872832 0.003099226 11 6 -0.001987355 -0.002425463 -0.000087860 12 6 0.010689866 0.004370536 -0.000090160 13 6 0.004037046 -0.006900826 0.003376170 14 6 -0.003589322 -0.006475679 0.002663923 15 6 -0.008733258 -0.000967360 0.000861901 16 6 -0.005898401 0.009284740 -0.003816147 17 1 0.000426258 -0.000782739 -0.001715934 18 1 -0.000947928 -0.000459649 0.000214904 19 1 -0.000450497 -0.000792839 0.000291375 20 1 0.000280871 -0.000874836 0.000206732 21 1 0.000672760 -0.000121366 -0.000144409 22 1 -0.001234311 -0.004273612 0.001682075 23 1 -0.001810713 -0.003669826 0.000280642 ------------------------------------------------------------------- Cartesian Forces: Max 0.084582117 RMS 0.018318726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095937232 RMS 0.010153306 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.39D-02 DEPred=-4.35D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0049D+00 Trust test= 1.01D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00249 Eigenvalues --- 0.01147 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01785 0.04010 Eigenvalues --- 0.04030 0.04553 0.05411 0.05547 0.05715 Eigenvalues --- 0.05796 0.09266 0.12912 0.15665 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16310 0.16970 0.19361 0.22000 Eigenvalues --- 0.22000 0.23383 0.24006 0.25000 0.25696 Eigenvalues --- 0.26530 0.28519 0.28537 0.30279 0.32769 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34953 0.37228 0.37230 Eigenvalues --- 0.37904 0.38337 0.39040 0.41755 0.41790 Eigenvalues --- 0.41790 0.45083 0.77117 RFO step: Lambda=-3.32473803D-02 EMin= 2.29975813D-03 Quartic linear search produced a step of 0.96586. Iteration 1 RMS(Cart)= 0.08152927 RMS(Int)= 0.03005130 Iteration 2 RMS(Cart)= 0.01763269 RMS(Int)= 0.01143872 Iteration 3 RMS(Cart)= 0.01085984 RMS(Int)= 0.00044102 Iteration 4 RMS(Cart)= 0.00002037 RMS(Int)= 0.00044079 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93178 -0.00480 0.02086 -0.05351 -0.03265 2.89913 R2 2.90708 -0.00815 -0.00299 -0.04614 -0.04914 2.85795 R3 2.05983 0.00059 0.00002 0.00296 0.00298 2.06281 R4 2.06600 0.00208 0.00599 0.00399 0.00998 2.07598 R5 2.85303 -0.00352 -0.01870 0.00110 -0.01759 2.83543 R6 2.88405 0.00401 -0.02523 0.05376 0.02853 2.91258 R7 2.06143 0.00107 0.00158 0.00373 0.00530 2.06674 R8 1.97491 -0.01687 -0.04549 -0.03163 -0.07712 1.89779 R9 1.97489 -0.01620 -0.04551 -0.02844 -0.07395 1.90094 R10 1.97825 -0.01478 -0.04226 -0.02513 -0.06740 1.91085 R11 2.36419 -0.01804 -0.04367 -0.00441 -0.04808 2.31611 R12 2.61937 -0.09594 -0.20787 -0.28812 -0.49599 2.12338 R13 2.66456 -0.00753 -0.02643 -0.00472 -0.03114 2.63342 R14 2.67305 -0.00956 -0.01822 -0.02219 -0.04039 2.63266 R15 2.65963 -0.01024 -0.03118 -0.01128 -0.04246 2.61717 R16 2.05562 -0.00068 -0.00404 0.00099 -0.00305 2.05256 R17 2.65843 -0.00949 -0.03235 -0.00684 -0.03921 2.61922 R18 2.05544 -0.00090 -0.00421 0.00004 -0.00417 2.05127 R19 2.65654 -0.00931 -0.03417 -0.00431 -0.03849 2.61805 R20 2.05520 -0.00095 -0.00444 0.00002 -0.00442 2.05078 R21 2.66158 -0.01018 -0.02930 -0.01328 -0.04257 2.61900 R22 2.05529 -0.00097 -0.00436 -0.00013 -0.00448 2.05081 R23 2.05396 0.00029 -0.00564 0.00766 0.00202 2.05598 A1 1.98875 0.00259 0.07545 -0.07502 0.00024 1.98900 A2 1.85604 -0.00431 -0.05273 0.02870 -0.02394 1.83210 A3 1.91441 -0.00067 0.00365 -0.02907 -0.02679 1.88762 A4 1.89444 0.00217 -0.01564 0.06251 0.04806 1.94249 A5 1.90299 0.00093 -0.00739 0.01800 0.00905 1.91204 A6 1.90540 -0.00091 -0.00505 -0.00190 -0.00841 1.89699 A7 1.96711 -0.00157 0.05455 -0.09440 -0.04026 1.92685 A8 1.91497 0.00347 0.00419 0.04062 0.04553 1.96050 A9 1.90480 0.00055 -0.00563 0.00667 -0.00081 1.90399 A10 1.86615 -0.00087 -0.04296 0.05486 0.01229 1.87845 A11 1.89168 -0.00150 -0.01830 -0.01565 -0.03494 1.85674 A12 1.91856 -0.00015 0.00766 0.00922 0.01593 1.93449 A13 1.90981 -0.00017 -0.00080 -0.00594 -0.00726 1.90254 A14 1.91298 0.00056 0.00227 -0.00388 -0.00225 1.91072 A15 1.93008 0.00470 0.01878 0.03230 0.05038 1.98046 A16 1.88656 -0.00430 -0.02325 -0.03398 -0.05770 1.82887 A17 1.90909 -0.00043 -0.00149 0.01043 0.00839 1.91747 A18 1.91477 -0.00057 0.00400 -0.00044 0.00282 1.91759 A19 2.08316 -0.00643 -0.01085 -0.03081 -0.04169 2.04147 A20 2.03015 -0.01571 -0.06205 -0.03222 -0.09429 1.93585 A21 2.16983 0.02214 0.07286 0.06319 0.13603 2.30586 A22 2.08216 0.00255 -0.01182 0.03206 0.02004 2.10220 A23 2.12454 -0.00023 0.02912 -0.03662 -0.00769 2.11685 A24 2.07643 -0.00232 -0.01735 0.00497 -0.01253 2.06390 A25 2.10368 0.00132 0.00897 -0.00112 0.00783 2.11151 A26 2.08838 -0.00074 -0.00581 0.00162 -0.00421 2.08417 A27 2.09112 -0.00057 -0.00316 -0.00045 -0.00363 2.08749 A28 2.09696 -0.00001 0.00248 -0.00288 -0.00043 2.09653 A29 2.09270 -0.00024 -0.00164 -0.00043 -0.00205 2.09064 A30 2.09353 0.00025 -0.00084 0.00331 0.00249 2.09601 A31 2.09090 -0.00067 -0.00337 -0.00078 -0.00419 2.08671 A32 2.09663 0.00033 0.00216 -0.00030 0.00187 2.09851 A33 2.09563 0.00034 0.00120 0.00113 0.00233 2.09797 A34 2.09535 0.00041 0.00092 0.00152 0.00244 2.09779 A35 2.09459 0.00027 0.00018 0.00314 0.00332 2.09790 A36 2.09323 -0.00068 -0.00112 -0.00463 -0.00575 2.08748 A37 2.10298 0.00127 0.00829 -0.00137 0.00690 2.10988 A38 2.10020 -0.00031 0.00561 -0.00976 -0.00422 2.09598 A39 2.07988 -0.00097 -0.01402 0.01153 -0.00257 2.07731 D1 -1.07780 0.00045 -0.02955 0.08795 0.05751 -1.02028 D2 3.12801 0.00020 -0.01312 0.05193 0.03817 -3.11701 D3 1.02483 -0.00209 -0.02160 0.01154 -0.01073 1.01411 D4 3.11921 -0.00086 -0.02162 0.03503 0.01399 3.13320 D5 1.04184 -0.00111 -0.00518 -0.00100 -0.00536 1.03648 D6 -1.06134 -0.00340 -0.01366 -0.04138 -0.05425 -1.11559 D7 1.06094 0.00298 0.01327 0.03635 0.04948 1.11042 D8 -1.01643 0.00273 0.02971 0.00033 0.03013 -0.98630 D9 -3.11961 0.00045 0.02123 -0.04006 -0.01876 -3.13837 D10 -1.77099 0.00277 0.05684 -0.09601 -0.03914 -1.81013 D11 1.38144 0.00262 0.06731 -0.14073 -0.07349 1.30796 D12 0.29333 0.00044 0.02779 -0.06361 -0.03581 0.25752 D13 -2.83742 0.00030 0.03826 -0.10833 -0.07016 -2.90758 D14 2.36721 0.00113 0.00797 -0.01944 -0.01136 2.35585 D15 -0.76354 0.00099 0.01845 -0.06416 -0.04570 -0.80924 D16 -3.12689 0.00081 0.01420 -0.02102 -0.00617 -3.13306 D17 -1.06095 -0.00419 -0.01329 -0.06818 -0.08089 -1.14184 D18 1.05224 -0.00150 0.00487 -0.05052 -0.04498 1.00726 D19 -1.02133 0.00360 0.02499 0.00913 0.03363 -0.98770 D20 1.04461 -0.00140 -0.00250 -0.03803 -0.04109 1.00352 D21 -3.12539 0.00128 0.01565 -0.02038 -0.00518 -3.13056 D22 1.04616 0.00216 -0.00101 0.04154 0.04041 1.08657 D23 3.11209 -0.00285 -0.02849 -0.00562 -0.03431 3.07778 D24 -1.05790 -0.00016 -0.01034 0.01203 0.00161 -1.05630 D25 -1.02783 -0.00071 0.01870 -0.03343 -0.01474 -1.04257 D26 2.10363 -0.00118 0.00892 -0.01683 -0.00792 2.09571 D27 3.11686 -0.00031 -0.02389 0.02334 -0.00081 3.11605 D28 -0.03486 -0.00078 -0.03367 0.03994 0.00601 -0.02884 D29 1.06698 0.00205 0.01911 0.00596 0.02534 1.09231 D30 -2.08474 0.00157 0.00932 0.02257 0.03216 -2.05258 D31 3.14059 -0.00027 -0.00097 -0.00939 -0.01065 3.12994 D32 0.00312 -0.00029 0.00302 -0.02355 -0.02078 -0.01765 D33 -0.01155 -0.00012 -0.01115 0.03382 0.02269 0.01114 D34 3.13418 -0.00014 -0.00716 0.01965 0.01256 -3.13645 D35 -3.14147 0.00037 0.00012 0.01583 0.01553 -3.12594 D36 0.01726 0.00106 0.01667 -0.01173 0.00468 0.02194 D37 0.01093 0.00019 0.01056 -0.02891 -0.01828 -0.00734 D38 -3.11353 0.00089 0.02711 -0.05647 -0.02913 3.14053 D39 0.00454 -0.00001 0.00439 -0.01590 -0.01158 -0.00704 D40 -3.13835 -0.00009 0.00313 -0.01447 -0.01134 3.13349 D41 -3.14119 0.00001 0.00039 -0.00171 -0.00143 3.14057 D42 -0.00089 -0.00007 -0.00086 -0.00028 -0.00120 -0.00209 D43 0.00326 0.00008 0.00315 -0.00755 -0.00438 -0.00112 D44 3.13922 -0.00008 -0.00229 0.00477 0.00253 -3.14143 D45 -3.13703 0.00016 0.00440 -0.00898 -0.00461 3.14154 D46 -0.00107 0.00000 -0.00103 0.00335 0.00230 0.00123 D47 -0.00386 -0.00001 -0.00373 0.01242 0.00874 0.00488 D48 3.13229 -0.00028 -0.00899 0.01962 0.01065 -3.14025 D49 -3.13983 0.00015 0.00170 0.00010 0.00184 -3.13799 D50 -0.00368 -0.00012 -0.00356 0.00731 0.00375 0.00007 D51 -0.00330 -0.00015 -0.00319 0.00599 0.00273 -0.00057 D52 3.12136 -0.00082 -0.01954 0.03303 0.01345 3.13481 D53 -3.13946 0.00012 0.00206 -0.00124 0.00081 -3.13865 D54 -0.01480 -0.00056 -0.01429 0.02580 0.01153 -0.00327 Item Value Threshold Converged? Maximum Force 0.095937 0.000450 NO RMS Force 0.010153 0.000300 NO Maximum Displacement 0.442791 0.001800 NO RMS Displacement 0.087518 0.001200 NO Predicted change in Energy=-3.641514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038201 0.044299 0.014461 2 6 0 0.001909 -0.034777 1.546144 3 7 0 1.395133 -0.032061 2.103155 4 1 0 1.347186 -0.092409 3.104458 5 1 0 1.871997 -0.870610 1.817962 6 1 0 1.935186 0.779119 1.833314 7 6 0 -0.699740 -1.311184 2.050117 8 8 0 -1.867747 -1.472368 1.715529 9 8 0 -0.002149 -1.932485 2.674560 10 1 0 -0.489118 0.860032 1.938984 11 6 0 0.749004 1.267224 -0.520745 12 6 0 0.020982 2.340584 -1.030503 13 6 0 0.660055 3.471513 -1.510779 14 6 0 2.043357 3.553681 -1.482404 15 6 0 2.780331 2.498511 -0.969720 16 6 0 2.138372 1.366155 -0.493881 17 1 0 2.736132 0.546247 -0.101289 18 1 0 3.863866 2.552321 -0.941328 19 1 0 2.546024 4.439052 -1.858121 20 1 0 0.074110 4.293186 -1.910530 21 1 0 -1.063493 2.285519 -1.055905 22 1 0 -1.008873 0.027748 -0.293657 23 1 0 0.530727 -0.862023 -0.363468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534152 0.000000 3 N 2.491935 1.500447 0.000000 4 H 3.358603 2.059474 1.004265 0.000000 5 H 2.729923 2.066333 1.005932 1.592513 0.000000 6 H 2.728872 2.117180 1.011180 1.649579 1.651010 7 C 2.554561 1.541271 2.455088 2.605178 2.619511 8 O 2.970951 2.364524 3.587635 3.764201 3.789234 9 O 3.314427 2.207858 2.427037 2.321938 2.318139 10 H 2.155753 1.093669 2.091216 2.374339 2.929954 11 C 1.512361 2.554484 2.998413 3.917719 3.361695 12 C 2.522929 3.504541 4.163838 4.977567 4.674588 13 C 3.802480 4.698085 5.086835 5.871465 5.603868 14 C 4.310107 5.120219 5.112141 5.900672 5.522330 15 C 3.809337 4.524019 4.214871 5.036437 4.466230 16 C 2.533069 3.269371 3.041712 3.962503 3.227799 17 H 2.746668 3.244626 2.644295 3.551601 2.537269 18 H 4.673267 5.272125 4.694950 5.449464 4.826766 19 H 5.395331 6.170630 6.083347 6.826312 6.493104 20 H 4.664753 5.539411 6.046696 6.782645 6.618069 21 H 2.717072 3.645478 4.625547 5.364190 5.180479 22 H 1.091592 2.100108 3.395221 4.136742 3.683122 23 H 1.098559 2.147232 2.742310 3.644917 2.560803 6 7 8 9 10 6 H 0.000000 7 C 3.370342 0.000000 8 O 4.421014 1.225630 0.000000 9 O 3.437115 1.123645 2.147535 0.000000 10 H 2.427954 2.184236 2.718573 2.928543 0.000000 11 C 2.680834 3.918722 4.399281 4.583923 2.783706 12 C 3.782036 4.831673 5.064246 5.655718 3.357095 13 C 4.478605 6.115816 6.421900 6.867224 4.476750 14 C 4.324799 6.608343 7.126337 7.180701 5.037367 15 C 3.395229 5.978635 6.677056 6.376261 4.672737 16 C 2.408679 4.657784 5.384023 5.049939 3.616448 17 H 2.106759 4.459127 5.345216 4.620350 3.829283 18 H 3.816110 6.685949 7.490554 6.937882 5.487122 19 H 5.234016 7.672973 8.197392 8.224042 6.036511 20 H 5.461560 6.906122 7.082424 7.732260 5.188692 21 H 4.428194 4.766126 4.738078 5.730129 3.366196 22 H 3.708914 2.716905 2.650442 3.696798 2.438755 23 H 3.080861 2.746122 3.232249 3.264883 3.050711 11 12 13 14 15 11 C 0.000000 12 C 1.393546 0.000000 13 C 2.418050 1.384947 0.000000 14 C 2.797861 2.401212 1.386030 0.000000 15 C 2.417423 2.764533 2.394796 1.385410 0.000000 16 C 1.393145 2.391823 2.766231 2.402390 1.385916 17 H 2.155094 3.384542 3.854080 3.381136 2.137162 18 H 3.395692 3.849745 3.381359 2.147030 1.085241 19 H 3.883084 3.385905 2.147942 1.085227 2.147057 20 H 3.397562 2.142411 1.085486 2.146647 3.380772 21 H 2.146734 1.086169 2.141053 3.382699 3.850685 22 H 2.162869 2.636808 4.015747 4.812633 4.573816 23 H 2.146177 3.310811 4.484705 4.799845 4.089187 16 17 18 19 20 16 C 0.000000 17 H 1.087977 0.000000 18 H 2.141150 2.449853 0.000000 19 H 3.386742 4.275106 2.477291 0.000000 20 H 3.851699 4.939562 4.281614 2.476769 0.000000 21 H 3.378319 4.286433 4.935906 4.279002 2.460742 22 H 3.425868 3.785618 5.525986 5.877452 4.688400 23 H 2.750692 2.629786 4.806400 5.864879 5.401674 21 22 23 21 H 0.000000 22 H 2.383598 0.000000 23 H 3.595557 1.779588 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.482354 -0.568361 0.657988 2 6 0 -1.438186 -0.003648 -0.400836 3 7 0 -1.247010 1.477952 -0.541031 4 1 0 -1.887057 1.826400 -1.232024 5 1 0 -1.518830 1.933561 0.313622 6 1 0 -0.301531 1.740752 -0.784941 7 6 0 -2.917437 -0.251891 -0.046285 8 8 0 -3.270064 -1.418704 0.081674 9 8 0 -3.475387 0.718748 0.049270 10 1 0 -1.192722 -0.439748 -1.373295 11 6 0 0.979299 -0.315411 0.363335 12 6 0 1.789477 -1.340145 -0.121952 13 6 0 3.126004 -1.117249 -0.408469 14 6 0 3.676875 0.140899 -0.222234 15 6 0 2.881554 1.172081 0.250512 16 6 0 1.545491 0.945082 0.540636 17 1 0 0.940043 1.767006 0.916892 18 1 0 3.301792 2.161580 0.398976 19 1 0 4.723906 0.317649 -0.446294 20 1 0 3.741208 -1.931422 -0.778506 21 1 0 1.366252 -2.329163 -0.271912 22 1 0 -0.700451 -1.637359 0.693326 23 1 0 -0.744278 -0.123406 1.627649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238893 0.4762275 0.4200808 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.8356479337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004595 0.001675 0.004648 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9590832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 1214 158. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1552. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-13 for 835 820. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -554.755528656 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0075 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.005836546 0.001532817 0.002552570 2 6 -0.008447721 0.028141892 -0.020501365 3 7 -0.009586066 0.004917688 -0.002747701 4 1 -0.000149763 -0.000084534 0.017229628 5 1 0.007802842 -0.013662333 -0.004477290 6 1 0.005752280 0.010213782 -0.002494082 7 6 -0.108486151 0.136433211 -0.118371707 8 8 -0.051462517 -0.001563324 -0.018937762 9 8 0.158882971 -0.168288847 0.157876579 10 1 0.001601589 0.001056934 0.001321274 11 6 -0.007991841 -0.004946659 0.000813640 12 6 -0.008535283 -0.001433414 0.000028550 13 6 -0.005128660 0.007248341 -0.003176970 14 6 0.005023654 0.008193902 -0.003377987 15 6 0.010473851 0.001180661 0.000513731 16 6 0.005169383 -0.006485468 0.002259958 17 1 0.001315789 -0.000857159 -0.004109582 18 1 0.001108923 0.000141624 -0.000019887 19 1 0.000541823 0.000738833 -0.000439055 20 1 -0.000622644 0.000772035 -0.000359695 21 1 -0.001011794 -0.000442909 -0.000100566 22 1 0.000381282 -0.001635763 -0.001960248 23 1 -0.002468492 -0.001171308 -0.001522033 ------------------------------------------------------------------- Cartesian Forces: Max 0.168288847 RMS 0.043178193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.279431480 RMS 0.027274983 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.89D-02 DEPred=-3.64D-02 R=-5.19D-01 Trust test=-5.19D-01 RLast= 6.09D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52867. Iteration 1 RMS(Cart)= 0.04334241 RMS(Int)= 0.00547794 Iteration 2 RMS(Cart)= 0.00538988 RMS(Int)= 0.00007900 Iteration 3 RMS(Cart)= 0.00003815 RMS(Int)= 0.00007522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89913 0.00914 0.01726 0.00000 0.01726 2.91639 R2 2.85795 0.00629 0.02598 0.00000 0.02598 2.88392 R3 2.06281 0.00021 -0.00158 0.00000 -0.00158 2.06123 R4 2.07598 0.00038 -0.00527 0.00000 -0.00527 2.07070 R5 2.83543 0.00635 0.00930 0.00000 0.00930 2.84473 R6 2.91258 0.03488 -0.01508 0.00000 -0.01508 2.89750 R7 2.06674 0.00062 -0.00280 0.00000 -0.00280 2.06393 R8 1.89779 0.01719 0.04077 0.00000 0.04077 1.93856 R9 1.90094 0.01636 0.03910 0.00000 0.03910 1.94003 R10 1.91085 0.01193 0.03563 0.00000 0.03563 1.94648 R11 2.31611 0.05441 0.02542 0.00000 0.02542 2.34152 R12 2.12338 0.27943 0.26222 0.00000 0.26222 2.38560 R13 2.63342 0.00945 0.01646 0.00000 0.01646 2.64988 R14 2.63266 0.01295 0.02135 0.00000 0.02135 2.65401 R15 2.61717 0.01106 0.02245 0.00000 0.02245 2.63962 R16 2.05256 0.00104 0.00161 0.00000 0.00161 2.05418 R17 2.61922 0.01070 0.02073 0.00000 0.02073 2.63995 R18 2.05127 0.00105 0.00220 0.00000 0.00220 2.05348 R19 2.61805 0.00997 0.02035 0.00000 0.02035 2.63840 R20 2.05078 0.00100 0.00234 0.00000 0.00234 2.05312 R21 2.61900 0.01150 0.02251 0.00000 0.02250 2.64151 R22 2.05081 0.00111 0.00237 0.00000 0.00237 2.05318 R23 2.05598 -0.00012 -0.00107 0.00000 -0.00107 2.05491 A1 1.98900 0.01350 -0.00013 0.00000 -0.00014 1.98885 A2 1.83210 -0.00576 0.01266 0.00000 0.01273 1.84483 A3 1.88762 -0.00052 0.01416 0.00000 0.01421 1.90183 A4 1.94249 -0.00458 -0.02541 0.00000 -0.02540 1.91710 A5 1.91204 -0.00298 -0.00478 0.00000 -0.00474 1.90730 A6 1.89699 -0.00002 0.00445 0.00000 0.00470 1.90169 A7 1.92685 0.00700 0.02129 0.00000 0.02145 1.94829 A8 1.96050 -0.00355 -0.02407 0.00000 -0.02408 1.93642 A9 1.90399 -0.00078 0.00043 0.00000 0.00091 1.90490 A10 1.87845 -0.00053 -0.00650 0.00000 -0.00670 1.87175 A11 1.85674 -0.00330 0.01847 0.00000 0.01862 1.87536 A12 1.93449 0.00129 -0.00842 0.00000 -0.00836 1.92613 A13 1.90254 0.00088 0.00384 0.00000 0.00396 1.90650 A14 1.91072 0.00038 0.00119 0.00000 0.00132 1.91205 A15 1.98046 -0.00079 -0.02664 0.00000 -0.02649 1.95397 A16 1.82887 -0.00015 0.03050 0.00000 0.03061 1.85948 A17 1.91747 -0.00068 -0.00443 0.00000 -0.00431 1.91317 A18 1.91759 0.00042 -0.00149 0.00000 -0.00134 1.91625 A19 2.04147 -0.02497 0.02204 0.00000 0.02204 2.06351 A20 1.93585 0.03397 0.04985 0.00000 0.04985 1.98571 A21 2.30586 -0.00900 -0.07191 0.00000 -0.07191 2.23395 A22 2.10220 -0.00348 -0.01059 0.00000 -0.01055 2.09165 A23 2.11685 0.00556 0.00407 0.00000 0.00411 2.12096 A24 2.06390 -0.00205 0.00662 0.00000 0.00666 2.07056 A25 2.11151 0.00120 -0.00414 0.00000 -0.00414 2.10738 A26 2.08417 -0.00093 0.00223 0.00000 0.00223 2.08640 A27 2.08749 -0.00026 0.00192 0.00000 0.00192 2.08941 A28 2.09653 0.00054 0.00023 0.00000 0.00024 2.09676 A29 2.09064 -0.00034 0.00109 0.00000 0.00108 2.09173 A30 2.09601 -0.00020 -0.00132 0.00000 -0.00132 2.09469 A31 2.08671 -0.00059 0.00222 0.00000 0.00223 2.08894 A32 2.09851 0.00038 -0.00099 0.00000 -0.00099 2.09752 A33 2.09797 0.00022 -0.00123 0.00000 -0.00124 2.09673 A34 2.09779 -0.00018 -0.00129 0.00000 -0.00129 2.09650 A35 2.09790 -0.00001 -0.00175 0.00000 -0.00175 2.09615 A36 2.08748 0.00019 0.00304 0.00000 0.00304 2.09052 A37 2.10988 0.00110 -0.00365 0.00000 -0.00365 2.10623 A38 2.09598 0.00092 0.00223 0.00000 0.00224 2.09822 A39 2.07731 -0.00202 0.00136 0.00000 0.00137 2.07867 D1 -1.02028 -0.00178 -0.03041 0.00000 -0.03033 -1.05061 D2 -3.11701 -0.00357 -0.02018 0.00000 -0.02023 -3.13724 D3 1.01411 -0.00223 0.00567 0.00000 0.00571 1.01982 D4 3.13320 -0.00011 -0.00739 0.00000 -0.00740 3.12580 D5 1.03648 -0.00189 0.00283 0.00000 0.00270 1.03918 D6 -1.11559 -0.00055 0.02868 0.00000 0.02864 -1.08695 D7 1.11042 0.00300 -0.02616 0.00000 -0.02606 1.08436 D8 -0.98630 0.00121 -0.01593 0.00000 -0.01596 -1.00227 D9 -3.13837 0.00255 0.00992 0.00000 0.00998 -3.12840 D10 -1.81013 0.00492 0.02069 0.00000 0.02070 -1.78944 D11 1.30796 0.00601 0.03885 0.00000 0.03890 1.34686 D12 0.25752 0.00343 0.01893 0.00000 0.01893 0.27645 D13 -2.90758 0.00453 0.03709 0.00000 0.03714 -2.87044 D14 2.35585 -0.00147 0.00601 0.00000 0.00593 2.36178 D15 -0.80924 -0.00038 0.02416 0.00000 0.02414 -0.78511 D16 -3.13306 0.00000 0.00326 0.00000 0.00315 -3.12991 D17 -1.14184 0.00050 0.04277 0.00000 0.04267 -1.09918 D18 1.00726 0.00077 0.02378 0.00000 0.02366 1.03092 D19 -0.98770 -0.00039 -0.01778 0.00000 -0.01778 -1.00548 D20 1.00352 0.00011 0.02172 0.00000 0.02173 1.02525 D21 -3.13056 0.00038 0.00274 0.00000 0.00273 -3.12783 D22 1.08657 -0.00089 -0.02136 0.00000 -0.02126 1.06531 D23 3.07778 -0.00039 0.01814 0.00000 0.01826 3.09604 D24 -1.05630 -0.00012 -0.00085 0.00000 -0.00075 -1.05704 D25 -1.04257 0.00340 0.00779 0.00000 0.00778 -1.03480 D26 2.09571 0.00277 0.00419 0.00000 0.00417 2.09989 D27 3.11605 -0.00276 0.00043 0.00000 0.00048 3.11654 D28 -0.02884 -0.00339 -0.00318 0.00000 -0.00312 -0.03197 D29 1.09231 0.00081 -0.01339 0.00000 -0.01344 1.07888 D30 -2.05258 0.00018 -0.01700 0.00000 -0.01704 -2.06963 D31 3.12994 -0.00005 0.00563 0.00000 0.00567 3.13561 D32 -0.01765 0.00040 0.01098 0.00000 0.01102 -0.00664 D33 0.01114 -0.00121 -0.01200 0.00000 -0.01198 -0.00084 D34 -3.13645 -0.00077 -0.00664 0.00000 -0.00663 3.14010 D35 -3.12594 0.00002 -0.00821 0.00000 -0.00813 -3.13407 D36 0.02194 0.00160 -0.00248 0.00000 -0.00241 0.01953 D37 -0.00734 0.00107 0.00966 0.00000 0.00963 0.00229 D38 3.14053 0.00265 0.01540 0.00000 0.01535 -3.12730 D39 -0.00704 0.00053 0.00612 0.00000 0.00614 -0.00089 D40 3.13349 0.00039 0.00600 0.00000 0.00600 3.13950 D41 3.14057 0.00009 0.00076 0.00000 0.00079 3.14135 D42 -0.00209 -0.00005 0.00063 0.00000 0.00065 -0.00145 D43 -0.00112 0.00030 0.00231 0.00000 0.00231 0.00119 D44 -3.14143 -0.00028 -0.00134 0.00000 -0.00134 3.14041 D45 3.14154 0.00044 0.00244 0.00000 0.00245 -3.13919 D46 0.00123 -0.00013 -0.00121 0.00000 -0.00121 0.00002 D47 0.00488 -0.00044 -0.00462 0.00000 -0.00463 0.00025 D48 -3.14025 -0.00089 -0.00563 0.00000 -0.00564 3.13730 D49 -3.13799 0.00013 -0.00097 0.00000 -0.00098 -3.13897 D50 0.00007 -0.00032 -0.00198 0.00000 -0.00198 -0.00191 D51 -0.00057 -0.00025 -0.00144 0.00000 -0.00144 -0.00201 D52 3.13481 -0.00181 -0.00711 0.00000 -0.00710 3.12771 D53 -3.13865 0.00019 -0.00043 0.00000 -0.00043 -3.13908 D54 -0.00327 -0.00137 -0.00609 0.00000 -0.00609 -0.00936 Item Value Threshold Converged? Maximum Force 0.279431 0.000450 NO RMS Force 0.027275 0.000300 NO Maximum Displacement 0.227148 0.001800 NO RMS Displacement 0.045962 0.001200 NO Predicted change in Energy=-3.168694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052301 0.040307 0.019688 2 6 0 0.000953 -0.028304 1.560593 3 7 0 1.381094 -0.055337 2.161107 4 1 0 1.304184 -0.112133 3.182482 5 1 0 1.871420 -0.904575 1.857258 6 1 0 1.930417 0.776392 1.901406 7 6 0 -0.723465 -1.295875 2.029058 8 8 0 -1.897279 -1.466437 1.670739 9 8 0 -0.012217 -2.052687 2.746712 10 1 0 -0.504838 0.861373 1.942062 11 6 0 0.765992 1.275685 -0.522054 12 6 0 0.017508 2.349822 -1.024369 13 6 0 0.651084 3.492554 -1.518206 14 6 0 2.045476 3.577859 -1.515679 15 6 0 2.802364 2.515130 -1.018640 16 6 0 2.167160 1.371427 -0.526324 17 1 0 2.773122 0.548290 -0.155215 18 1 0 3.887333 2.572686 -1.017149 19 1 0 2.539033 4.465899 -1.900633 20 1 0 0.056810 4.315588 -1.905850 21 1 0 -1.067901 2.290814 -1.029402 22 1 0 -0.987227 0.038636 -0.310661 23 1 0 0.548130 -0.859842 -0.360566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543286 0.000000 3 N 2.522006 1.505369 0.000000 4 H 3.404954 2.082297 1.025840 0.000000 5 H 2.752936 2.086745 1.026620 1.644974 0.000000 6 H 2.758624 2.118141 1.030035 1.680119 1.682581 7 C 2.534711 1.533290 2.446537 2.615912 2.629840 8 O 2.965992 2.384040 3.602693 3.790630 3.814914 9 O 3.438232 2.346311 2.504727 2.385069 2.378524 10 H 2.163348 1.092186 2.108335 2.399774 2.961818 11 C 1.526107 2.573537 3.057666 3.992402 3.411250 12 C 2.534784 3.512519 4.217987 5.041265 4.725660 13 C 3.826444 4.722088 5.163118 5.959595 5.676066 14 C 4.341011 5.162164 5.211551 6.019823 5.612416 15 C 3.842620 4.579236 4.328752 5.176532 4.564190 16 C 2.557859 3.317668 3.142585 4.086676 3.308944 17 H 2.773357 3.310797 2.769017 3.705963 2.640820 18 H 4.711205 5.339836 4.825872 5.614072 4.941403 19 H 5.427462 6.214483 6.187094 6.951351 6.588584 20 H 4.688896 5.557765 6.115460 6.859429 6.686097 21 H 2.724010 3.637147 4.656323 5.398232 5.213725 22 H 1.090757 2.117209 3.424531 4.180352 3.709633 23 H 1.095768 2.163726 2.774868 3.699173 2.582991 6 7 8 9 10 6 H 0.000000 7 C 3.369522 0.000000 8 O 4.442381 1.239082 0.000000 9 O 3.534410 1.262405 2.248303 0.000000 10 H 2.437077 2.170043 2.726024 3.062986 0.000000 11 C 2.734655 3.916577 4.406880 4.729535 2.803308 12 C 3.833415 4.812854 5.049144 5.796898 3.359768 13 C 4.550602 6.115678 6.423015 7.027033 4.498081 14 C 4.420173 6.632155 7.151469 7.355618 5.083245 15 C 3.508586 6.020274 6.721033 6.554746 4.736904 16 C 2.510775 4.690436 5.422198 5.214116 3.673236 17 H 2.234251 4.516427 5.404247 4.790029 3.904052 18 H 3.946411 6.745709 7.549900 7.125111 5.565671 19 H 5.332765 7.699637 8.223636 8.402301 6.084741 20 H 5.525533 6.897887 7.074056 7.887079 5.201296 21 H 4.457917 4.726220 4.700592 5.851453 3.345137 22 H 3.734993 2.706432 2.649413 3.830379 2.446295 23 H 3.115205 2.741784 3.236385 3.375210 3.061605 11 12 13 14 15 11 C 0.000000 12 C 1.402255 0.000000 13 C 2.433111 1.396829 0.000000 14 C 2.815026 2.421181 1.397002 0.000000 15 C 2.435083 2.789764 2.415146 1.396180 0.000000 16 C 1.404442 2.413775 2.789533 2.421151 1.397825 17 H 2.166159 3.405048 3.876787 3.399796 2.148212 18 H 3.416152 3.876244 3.401547 2.156697 1.086496 19 H 3.901489 3.406422 2.158241 1.086464 2.157024 20 H 3.414504 2.154713 1.086652 2.156680 3.401008 21 H 2.156630 1.087024 2.153606 3.403832 3.876776 22 H 2.156097 2.619246 4.008962 4.814089 4.582058 23 H 2.152678 3.320262 4.504895 4.823849 4.111578 16 17 18 19 20 16 C 0.000000 17 H 1.087412 0.000000 18 H 2.154745 2.466287 0.000000 19 H 3.406284 4.295222 2.486506 0.000000 20 H 3.876177 4.963426 4.301209 2.486775 0.000000 21 H 3.400586 4.307441 4.963260 4.301164 2.476458 22 H 3.431181 3.797912 5.539121 5.879046 4.682623 23 H 2.761756 2.641135 4.833593 5.890587 5.423502 21 22 23 21 H 0.000000 22 H 2.365461 0.000000 23 H 3.603545 1.779627 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.477152 -0.550612 0.659032 2 6 0 -1.438749 -0.005771 -0.418098 3 7 0 -1.304111 1.484875 -0.579290 4 1 0 -1.965356 1.808642 -1.293628 5 1 0 -1.568873 1.950467 0.296538 6 1 0 -0.347177 1.758670 -0.844406 7 6 0 -2.898207 -0.292692 -0.045759 8 8 0 -3.242180 -1.472817 0.110159 9 8 0 -3.607071 0.745335 0.071182 10 1 0 -1.195103 -0.462525 -1.379806 11 6 0 0.997387 -0.296090 0.359107 12 6 0 1.799323 -1.336434 -0.131712 13 6 0 3.149383 -1.122534 -0.419311 14 6 0 3.717630 0.138118 -0.220646 15 6 0 2.930129 1.182363 0.267936 16 6 0 1.579650 0.966555 0.556979 17 1 0 0.984905 1.788143 0.949072 18 1 0 3.366123 2.164466 0.428735 19 1 0 4.767909 0.304986 -0.443069 20 1 0 3.757889 -1.939670 -0.797231 21 1 0 1.364162 -2.320048 -0.289066 22 1 0 -0.665297 -1.623949 0.707000 23 1 0 -0.732763 -0.100861 1.625000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4513690 0.4645047 0.4101079 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.0648543128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002156 0.000783 0.002205 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002428 -0.000892 -0.002453 Ang= 0.41 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 7.71D-15 for 1294 1190. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1222. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-11 for 1126 1119. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00678 SCF Done: E(RB3LYP) = -554.790617560 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.010775889 0.010028101 0.002069878 2 6 -0.005421032 0.005094924 -0.011866700 3 7 0.001749000 0.008538679 -0.001545489 4 1 0.000973990 -0.002439513 -0.002122180 5 1 -0.001623325 0.000009056 0.003905329 6 1 -0.000747530 -0.002569198 0.001500066 7 6 0.005787961 -0.016853087 0.015251886 8 8 -0.012208405 0.005980935 -0.009032797 9 8 0.003898723 -0.002098625 0.002519693 10 1 0.002415313 0.001293510 0.002239308 11 6 -0.004638411 -0.003544963 0.000533760 12 6 0.001852866 0.001683913 0.000087561 13 6 -0.000221175 -0.000472527 0.000480261 14 6 0.000243511 0.000213113 -0.000134232 15 6 0.000039160 0.000008811 0.000515968 16 6 -0.000820082 0.001979722 -0.001005438 17 1 0.000790712 -0.000723972 -0.002724012 18 1 0.000005483 -0.000178046 0.000084007 19 1 0.000003388 -0.000076644 -0.000058024 20 1 -0.000147576 -0.000109246 -0.000044941 21 1 -0.000103219 -0.000268860 -0.000109667 22 1 -0.000424709 -0.003058253 -0.000037598 23 1 -0.002180532 -0.002437831 -0.000506638 ------------------------------------------------------------------- Cartesian Forces: Max 0.016853087 RMS 0.004608741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014580429 RMS 0.002811891 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00263 Eigenvalues --- 0.01154 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01799 0.04033 Eigenvalues --- 0.04090 0.04670 0.05344 0.05434 0.05697 Eigenvalues --- 0.05777 0.09278 0.12898 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16436 0.18771 0.21999 0.22000 Eigenvalues --- 0.22798 0.23348 0.24057 0.25232 0.26395 Eigenvalues --- 0.28213 0.28533 0.30215 0.32307 0.34796 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34920 0.37221 0.37229 0.38091 Eigenvalues --- 0.38309 0.39113 0.41699 0.41786 0.41790 Eigenvalues --- 0.45002 0.47843 0.82982 RFO step: Lambda=-6.41936817D-03 EMin= 2.30077937D-03 Quartic linear search produced a step of -0.00672. Iteration 1 RMS(Cart)= 0.13115651 RMS(Int)= 0.00506360 Iteration 2 RMS(Cart)= 0.00991526 RMS(Int)= 0.00017465 Iteration 3 RMS(Cart)= 0.00005531 RMS(Int)= 0.00017261 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91639 0.00118 0.00010 -0.00859 -0.00849 2.90790 R2 2.88392 -0.00176 0.00016 -0.01445 -0.01429 2.86963 R3 2.06123 0.00042 -0.00001 0.00175 0.00174 2.06297 R4 2.07070 0.00119 -0.00003 0.00341 0.00338 2.07408 R5 2.84473 0.00093 0.00006 0.00535 0.00541 2.85014 R6 2.89750 0.01458 -0.00009 0.06285 0.06276 2.96026 R7 2.06393 0.00073 -0.00002 0.00256 0.00254 2.06648 R8 1.93856 -0.00205 0.00024 -0.00617 -0.00593 1.93263 R9 1.94003 -0.00195 0.00023 -0.00530 -0.00507 1.93496 R10 1.94648 -0.00285 0.00021 -0.00742 -0.00721 1.93928 R11 2.34152 0.01336 0.00015 0.02180 0.02195 2.36348 R12 2.38560 0.00488 0.00157 -0.01816 -0.01659 2.36901 R13 2.64988 0.00024 0.00010 0.00269 0.00277 2.65265 R14 2.65401 0.00064 0.00013 -0.00061 -0.00047 2.65354 R15 2.63962 -0.00053 0.00013 0.00018 0.00029 2.63991 R16 2.05418 0.00011 0.00001 0.00097 0.00098 2.05515 R17 2.63995 -0.00024 0.00012 0.00184 0.00195 2.64190 R18 2.05348 0.00001 0.00001 0.00051 0.00053 2.05400 R19 2.63840 -0.00049 0.00012 0.00197 0.00211 2.64050 R20 2.05312 -0.00004 0.00001 0.00040 0.00042 2.05354 R21 2.64151 -0.00031 0.00013 0.00015 0.00031 2.64182 R22 2.05318 0.00000 0.00001 0.00049 0.00050 2.05368 R23 2.05491 0.00007 -0.00001 0.00230 0.00229 2.05720 A1 1.98885 0.00688 0.00000 0.01483 0.01445 2.00330 A2 1.84483 -0.00452 0.00008 -0.03079 -0.03069 1.81414 A3 1.90183 -0.00055 0.00008 0.01067 0.01002 1.91185 A4 1.91710 -0.00085 -0.00015 0.00314 0.00317 1.92027 A5 1.90730 -0.00065 -0.00003 0.02839 0.02786 1.93516 A6 1.90169 -0.00065 0.00002 -0.03037 -0.03038 1.87131 A7 1.94829 0.00182 0.00013 -0.00813 -0.00856 1.93973 A8 1.93642 0.00007 -0.00014 0.02118 0.02091 1.95733 A9 1.90490 0.00004 0.00000 -0.00022 -0.00063 1.90427 A10 1.87175 0.00008 -0.00004 0.02396 0.02390 1.89565 A11 1.87536 -0.00232 0.00011 -0.03655 -0.03649 1.83886 A12 1.92613 0.00025 -0.00005 -0.00187 -0.00172 1.92442 A13 1.90650 0.00020 0.00002 -0.00478 -0.00488 1.90162 A14 1.91205 0.00036 0.00001 -0.00142 -0.00160 1.91045 A15 1.95397 0.00196 -0.00016 0.02348 0.02317 1.97713 A16 1.85948 -0.00240 0.00018 -0.03468 -0.03466 1.82482 A17 1.91317 -0.00038 -0.00003 0.00523 0.00511 1.91828 A18 1.91625 0.00003 -0.00001 0.00920 0.00899 1.92524 A19 2.06351 -0.01351 0.00013 -0.05716 -0.05760 2.00591 A20 1.98571 0.00506 0.00030 0.02054 0.02027 2.00597 A21 2.23395 0.00845 -0.00043 0.03623 0.03522 2.26917 A22 2.09165 -0.00008 -0.00006 0.00724 0.00716 2.09881 A23 2.12096 0.00221 0.00002 -0.00171 -0.00171 2.11925 A24 2.07056 -0.00213 0.00004 -0.00549 -0.00544 2.06512 A25 2.10738 0.00120 -0.00002 0.00374 0.00369 2.11106 A26 2.08640 -0.00080 0.00001 -0.00268 -0.00266 2.08373 A27 2.08941 -0.00040 0.00001 -0.00105 -0.00103 2.08838 A28 2.09676 0.00024 0.00000 -0.00004 -0.00007 2.09669 A29 2.09173 -0.00028 0.00001 -0.00125 -0.00123 2.09049 A30 2.09469 0.00004 -0.00001 0.00129 0.00129 2.09599 A31 2.08894 -0.00062 0.00001 -0.00264 -0.00263 2.08630 A32 2.09752 0.00035 -0.00001 0.00136 0.00133 2.09884 A33 2.09673 0.00027 -0.00001 0.00126 0.00123 2.09796 A34 2.09650 0.00012 -0.00001 0.00062 0.00064 2.09714 A35 2.09615 0.00015 -0.00001 0.00160 0.00155 2.09769 A36 2.09052 -0.00028 0.00002 -0.00227 -0.00230 2.08822 A37 2.10623 0.00118 -0.00002 0.00378 0.00364 2.10987 A38 2.09822 0.00027 0.00001 -0.00009 -0.00029 2.09794 A39 2.07867 -0.00146 0.00001 -0.00405 -0.00425 2.07443 D1 -1.05061 -0.00041 -0.00018 -0.01559 -0.01586 -1.06648 D2 -3.13724 -0.00176 -0.00012 -0.05474 -0.05489 3.09106 D3 1.01982 -0.00214 0.00003 -0.06593 -0.06605 0.95377 D4 3.12580 -0.00034 -0.00004 -0.00720 -0.00717 3.11863 D5 1.03918 -0.00169 0.00002 -0.04635 -0.04620 0.99297 D6 -1.08695 -0.00207 0.00017 -0.05755 -0.05736 -1.14431 D7 1.08436 0.00308 -0.00016 0.03924 0.03910 1.12346 D8 -1.00227 0.00173 -0.00010 0.00009 0.00007 -1.00220 D9 -3.12840 0.00135 0.00006 -0.01111 -0.01109 -3.13948 D10 -1.78944 0.00354 0.00012 0.21053 0.21085 -1.57858 D11 1.34686 0.00390 0.00023 0.22052 0.22097 1.56783 D12 0.27645 0.00167 0.00011 0.18318 0.18332 0.45977 D13 -2.87044 0.00203 0.00022 0.19317 0.19344 -2.67700 D14 2.36178 -0.00004 0.00004 0.16530 0.16508 2.52687 D15 -0.78511 0.00032 0.00015 0.17529 0.17520 -0.60990 D16 -3.12991 0.00046 0.00002 -0.02436 -0.02421 3.12907 D17 -1.09918 -0.00211 0.00026 -0.06958 -0.06917 -1.16834 D18 1.03092 -0.00049 0.00014 -0.04312 -0.04279 0.98813 D19 -1.00548 0.00170 -0.00011 0.01264 0.01257 -0.99291 D20 1.02525 -0.00086 0.00013 -0.03257 -0.03239 0.99286 D21 -3.12783 0.00075 0.00002 -0.00612 -0.00601 -3.13385 D22 1.06531 0.00081 -0.00013 0.00388 0.00351 1.06882 D23 3.09604 -0.00175 0.00011 -0.04133 -0.04145 3.05459 D24 -1.05704 -0.00014 -0.00001 -0.01487 -0.01507 -1.07211 D25 -1.03480 0.00110 0.00005 0.04715 0.04741 -0.98739 D26 2.09989 0.00055 0.00003 -0.00907 -0.00880 2.09108 D27 3.11654 -0.00123 0.00000 0.02878 0.02860 -3.13805 D28 -0.03197 -0.00177 -0.00002 -0.02743 -0.02762 -0.05958 D29 1.07888 0.00136 -0.00008 0.05969 0.05954 1.13842 D30 -2.06963 0.00082 -0.00010 0.00347 0.00333 -2.06630 D31 3.13561 -0.00020 0.00003 -0.00771 -0.00765 3.12796 D32 -0.00664 -0.00003 0.00007 -0.00353 -0.00345 -0.01008 D33 -0.00084 -0.00056 -0.00007 -0.01742 -0.01747 -0.01831 D34 3.14010 -0.00039 -0.00004 -0.01324 -0.01327 3.12684 D35 -3.13407 0.00020 -0.00005 0.00841 0.00839 -3.12568 D36 0.01953 0.00125 -0.00002 0.04384 0.04387 0.06340 D37 0.00229 0.00056 0.00006 0.01832 0.01835 0.02064 D38 -3.12730 0.00162 0.00009 0.05375 0.05384 -3.07346 D39 -0.00089 0.00020 0.00004 0.00557 0.00563 0.00474 D40 3.13950 0.00011 0.00004 0.00182 0.00186 3.14136 D41 3.14135 0.00003 0.00000 0.00139 0.00141 -3.14042 D42 -0.00145 -0.00007 0.00000 -0.00237 -0.00235 -0.00380 D43 0.00119 0.00017 0.00001 0.00572 0.00573 0.00692 D44 3.14041 -0.00015 -0.00001 -0.00524 -0.00526 3.13515 D45 -3.13919 0.00027 0.00001 0.00948 0.00951 -3.12968 D46 0.00002 -0.00006 -0.00001 -0.00148 -0.00148 -0.00146 D47 0.00025 -0.00018 -0.00003 -0.00481 -0.00485 -0.00460 D48 3.13730 -0.00052 -0.00003 -0.01737 -0.01742 3.11988 D49 -3.13897 0.00015 -0.00001 0.00614 0.00614 -3.13283 D50 -0.00191 -0.00020 -0.00001 -0.00641 -0.00643 -0.00835 D51 -0.00201 -0.00020 -0.00001 -0.00738 -0.00742 -0.00943 D52 3.12771 -0.00123 -0.00004 -0.04239 -0.04240 3.08531 D53 -3.13908 0.00015 0.00000 0.00512 0.00508 -3.13400 D54 -0.00936 -0.00088 -0.00004 -0.02989 -0.02991 -0.03927 Item Value Threshold Converged? Maximum Force 0.014580 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.566829 0.001800 NO RMS Displacement 0.136825 0.001200 NO Predicted change in Energy=-4.130332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155067 -0.007991 0.008436 2 6 0 -0.020302 -0.036597 1.536936 3 7 0 1.313163 0.027822 2.238703 4 1 0 1.157412 0.018856 3.249438 5 1 0 1.838882 -0.830730 2.051732 6 1 0 1.869360 0.849932 1.978108 7 6 0 -0.778315 -1.319378 2.020479 8 8 0 -1.904989 -1.491517 1.505485 9 8 0 -0.132172 -2.049537 2.808477 10 1 0 -0.557391 0.862166 1.852488 11 6 0 0.822371 1.244302 -0.532342 12 6 0 0.047294 2.352858 -0.907574 13 6 0 0.646857 3.518116 -1.391565 14 6 0 2.037470 3.592930 -1.514411 15 6 0 2.820702 2.492105 -1.157809 16 6 0 2.216706 1.326812 -0.676501 17 1 0 2.842182 0.463740 -0.455168 18 1 0 3.901141 2.531456 -1.268064 19 1 0 2.505584 4.496209 -1.896303 20 1 0 0.028222 4.365078 -1.676812 21 1 0 -1.035240 2.302703 -0.816207 22 1 0 -0.864356 -0.083512 -0.374750 23 1 0 0.691804 -0.908552 -0.316419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538794 0.000000 3 N 2.513276 1.508229 0.000000 4 H 3.392566 2.079121 1.022705 0.000000 5 H 2.772578 2.086199 1.023939 1.618857 0.000000 6 H 2.748534 2.133399 1.026220 1.677450 1.682550 7 C 2.576675 1.566500 2.497369 2.654853 2.662606 8 O 2.947174 2.381139 3.633525 3.834174 3.840780 9 O 3.477161 2.383539 2.594043 2.477039 2.437869 10 H 2.159929 1.093532 2.084290 2.367106 2.940701 11 C 1.518543 2.575406 3.065842 3.989465 3.466481 12 C 2.534619 3.419019 4.111845 4.894964 4.701331 13 C 3.825610 4.653731 5.079858 5.834758 5.673595 14 C 4.339256 5.169006 5.226899 6.020197 5.685559 15 C 3.836173 4.661255 4.458885 5.320463 4.722961 16 C 2.549744 3.429635 3.316952 4.271516 3.498713 17 H 2.767318 3.523157 3.128076 4.093956 2.994464 18 H 4.702267 5.462659 5.026253 5.852267 5.155410 19 H 5.425936 6.222023 6.203758 6.952906 6.663914 20 H 4.688271 5.450255 5.982818 6.665782 6.646574 21 H 2.726935 3.469829 4.474657 5.152975 5.128748 22 H 1.091677 2.090256 3.403545 4.151236 3.708590 23 H 1.097555 2.168485 2.791331 3.713786 2.632486 6 7 8 9 10 6 H 0.000000 7 C 3.423140 0.000000 8 O 4.466706 1.250698 0.000000 9 O 3.619746 1.253625 2.269814 0.000000 10 H 2.430031 2.199127 2.734274 3.093985 0.000000 11 C 2.748468 3.956203 4.367600 4.787651 2.781579 12 C 3.729058 4.768693 4.940999 5.763881 3.194643 13 C 4.468604 6.088884 6.324653 7.017550 4.362128 14 C 4.444096 6.674943 7.107345 7.431834 5.052364 15 C 3.665482 6.130403 6.730121 6.713971 4.809376 16 C 2.719377 4.821428 5.449074 5.390921 3.782498 17 H 2.648841 4.734589 5.495710 5.080819 4.128088 18 H 4.182498 6.894980 7.588678 7.339707 5.692353 19 H 5.358281 7.742494 8.177908 8.481716 6.053223 20 H 5.394857 6.828872 6.940030 7.828846 5.006924 21 H 4.284326 4.607848 4.532419 5.735492 3.070085 22 H 3.725649 2.696644 2.569178 3.812386 2.439082 23 H 3.121499 2.791258 3.225293 3.427209 3.065956 11 12 13 14 15 11 C 0.000000 12 C 1.403723 0.000000 13 C 2.437068 1.396979 0.000000 14 C 2.820812 2.422155 1.398031 0.000000 15 C 2.437530 2.788154 2.415148 1.397295 0.000000 16 C 1.404194 2.410915 2.788826 2.422707 1.397990 17 H 2.166765 3.403650 3.876274 3.400204 2.146725 18 H 3.417145 3.874789 3.402809 2.158862 1.086763 19 H 3.907492 3.408039 2.160160 1.086685 2.158959 20 H 3.417561 2.154326 1.086931 2.158625 3.402254 21 H 2.156736 1.087540 2.153536 3.404956 3.875675 22 H 2.152434 2.655354 4.036013 4.820337 4.563621 23 H 2.167591 3.376633 4.555584 4.848643 4.099343 16 17 18 19 20 16 C 0.000000 17 H 1.088624 0.000000 18 H 2.153703 2.461228 0.000000 19 H 3.408290 4.295459 2.490485 0.000000 20 H 3.875712 4.962985 4.304503 2.490521 0.000000 21 H 3.398093 4.306569 4.962294 4.302965 2.474870 22 H 3.401913 3.747583 5.508723 5.886040 4.720383 23 H 2.729805 2.554714 4.799909 5.915849 5.486545 21 22 23 21 H 0.000000 22 H 2.432716 0.000000 23 H 3.680302 1.762307 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.474277 -0.428580 0.717672 2 6 0 -1.440295 -0.007551 -0.403680 3 7 0 -1.291404 1.457822 -0.728132 4 1 0 -1.938066 1.698289 -1.483068 5 1 0 -1.607031 2.017520 0.069094 6 1 0 -0.334619 1.719921 -0.990801 7 6 0 -2.935787 -0.287666 -0.030903 8 8 0 -3.191743 -1.475605 0.264955 9 8 0 -3.673198 0.725853 -0.006787 10 1 0 -1.173750 -0.536302 -1.323021 11 6 0 0.997620 -0.247100 0.391242 12 6 0 1.723176 -1.289473 -0.206644 13 6 0 3.073635 -1.132803 -0.527992 14 6 0 3.725825 0.072254 -0.250544 15 6 0 3.019678 1.113660 0.357125 16 6 0 1.669055 0.951955 0.679688 17 1 0 1.153234 1.756882 1.200383 18 1 0 3.521300 2.047680 0.595944 19 1 0 4.777797 0.194217 -0.494196 20 1 0 3.617116 -1.952718 -0.990364 21 1 0 1.223786 -2.230596 -0.424909 22 1 0 -0.695293 -1.486477 0.871829 23 1 0 -0.736910 0.096666 1.644909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4218557 0.4571459 0.4107370 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.3655120680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.76D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010517 -0.001924 0.004093 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9828300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1329 1186. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-13 for 1781 1663. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00674 SCF Done: E(RB3LYP) = -554.793567084 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000436039 0.002493679 0.000832136 2 6 -0.004198229 0.004622999 -0.003311745 3 7 -0.001581711 -0.003126811 0.001779326 4 1 0.000525966 0.001078547 0.001543972 5 1 0.001003795 -0.000842396 -0.000533304 6 1 0.000302681 -0.000798622 -0.000402631 7 6 0.000019823 -0.003154123 -0.008904708 8 8 0.001017375 0.003366991 0.002490476 9 8 0.003323004 -0.000481388 0.006111578 10 1 -0.000462766 -0.000255354 0.000711086 11 6 -0.000300370 -0.001722937 -0.001209087 12 6 0.000841812 0.001588512 0.001594602 13 6 -0.000000028 -0.000974432 0.000572095 14 6 0.000341804 -0.000924876 0.000314774 15 6 -0.000813272 0.000878839 -0.000587352 16 6 0.000533803 -0.000133385 -0.001251514 17 1 -0.000815264 -0.000002290 0.001060811 18 1 -0.000132645 0.000082109 0.000102075 19 1 -0.000101313 -0.000083245 0.000193956 20 1 0.000025367 -0.000246179 -0.000049186 21 1 -0.000041180 -0.000067599 -0.000101373 22 1 -0.000500077 -0.001482937 -0.001299678 23 1 0.000575387 0.000184897 0.000343691 ------------------------------------------------------------------- Cartesian Forces: Max 0.008904708 RMS 0.001938652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005836513 RMS 0.001186740 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -2.95D-03 DEPred=-4.13D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 4.2426D-01 1.5919D+00 Trust test= 7.14D-01 RLast= 5.31D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00233 0.00237 0.00238 0.00458 Eigenvalues --- 0.01161 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01888 0.03854 Eigenvalues --- 0.04451 0.04710 0.05138 0.05394 0.05573 Eigenvalues --- 0.05999 0.09353 0.13008 0.15504 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16042 0.16484 0.19068 0.20542 0.22001 Eigenvalues --- 0.22004 0.23346 0.24184 0.25750 0.26404 Eigenvalues --- 0.28362 0.29316 0.30308 0.32276 0.34781 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34843 0.34925 0.37224 0.37235 0.38139 Eigenvalues --- 0.38306 0.39291 0.41724 0.41782 0.41818 Eigenvalues --- 0.45374 0.47341 0.83095 RFO step: Lambda=-4.21147360D-03 EMin= 1.89434436D-03 Quartic linear search produced a step of -0.05218. Iteration 1 RMS(Cart)= 0.09569772 RMS(Int)= 0.01781575 Iteration 2 RMS(Cart)= 0.01843966 RMS(Int)= 0.00823521 Iteration 3 RMS(Cart)= 0.00101744 RMS(Int)= 0.00817423 Iteration 4 RMS(Cart)= 0.00004387 RMS(Int)= 0.00817417 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00817417 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00817417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90790 -0.00050 0.00044 -0.00807 -0.00763 2.90027 R2 2.86963 -0.00176 0.00075 -0.01687 -0.01612 2.85351 R3 2.06297 0.00102 -0.00009 0.00370 0.00361 2.06658 R4 2.07408 0.00003 -0.00018 0.00292 0.00274 2.07682 R5 2.85014 0.00118 -0.00028 0.00555 0.00527 2.85541 R6 2.96026 -0.00198 -0.00327 0.03705 0.03378 2.99404 R7 2.06648 0.00022 -0.00013 0.00250 0.00237 2.06885 R8 1.93263 0.00144 0.00031 -0.00529 -0.00498 1.92765 R9 1.93496 0.00132 0.00026 -0.00485 -0.00458 1.93038 R10 1.93928 -0.00037 0.00038 -0.00962 -0.00925 1.93003 R11 2.36348 -0.00241 -0.00115 0.00912 0.00797 2.37145 R12 2.36901 0.00584 0.00087 -0.02381 -0.02295 2.34606 R13 2.65265 -0.00059 -0.00014 -0.00126 -0.00139 2.65126 R14 2.65354 -0.00062 0.00002 -0.00369 -0.00365 2.64989 R15 2.63991 -0.00137 -0.00001 -0.00511 -0.00513 2.63478 R16 2.05515 0.00004 -0.00005 0.00051 0.00046 2.05561 R17 2.64190 -0.00035 -0.00010 -0.00190 -0.00201 2.63989 R18 2.05400 -0.00019 -0.00003 -0.00038 -0.00041 2.05359 R19 2.64050 -0.00123 -0.00011 -0.00347 -0.00360 2.63691 R20 2.05354 -0.00018 -0.00002 -0.00044 -0.00047 2.05307 R21 2.64182 -0.00017 -0.00002 -0.00263 -0.00265 2.63917 R22 2.05368 -0.00014 -0.00003 -0.00029 -0.00032 2.05337 R23 2.05720 -0.00025 -0.00012 0.00091 0.00079 2.05799 A1 2.00330 -0.00148 -0.00075 0.00614 0.00535 2.00865 A2 1.81414 0.00082 0.00160 -0.01476 -0.01319 1.80096 A3 1.91185 0.00040 -0.00052 0.00298 0.00236 1.91421 A4 1.92027 0.00074 -0.00017 0.01188 0.01174 1.93201 A5 1.93516 0.00012 -0.00145 0.01352 0.01203 1.94718 A6 1.87131 -0.00052 0.00159 -0.02375 -0.02222 1.84908 A7 1.93973 0.00114 0.00045 -0.00605 -0.00545 1.93428 A8 1.95733 0.00228 -0.00109 0.02169 0.02049 1.97782 A9 1.90427 -0.00075 0.00003 0.00909 0.00895 1.91322 A10 1.89565 -0.00443 -0.00125 -0.01457 -0.01578 1.87987 A11 1.83886 0.00123 0.00190 -0.01668 -0.01477 1.82409 A12 1.92442 0.00046 0.00009 0.00410 0.00380 1.92822 A13 1.90162 0.00122 0.00025 0.00452 0.00472 1.90634 A14 1.91045 0.00006 0.00008 -0.00123 -0.00115 1.90929 A15 1.97713 -0.00017 -0.00121 0.01537 0.01409 1.99122 A16 1.82482 -0.00001 0.00181 -0.02248 -0.02067 1.80416 A17 1.91828 -0.00058 -0.00027 0.00103 0.00065 1.91893 A18 1.92524 -0.00048 -0.00047 -0.00018 -0.00067 1.92457 A19 2.00591 -0.00089 0.00301 -0.03170 -0.07537 1.93053 A20 2.00597 -0.00175 -0.00106 0.01402 -0.03343 1.97254 A21 2.26917 0.00294 -0.00184 0.05295 -0.00332 2.26585 A22 2.09881 0.00046 -0.00037 0.00686 0.00638 2.10518 A23 2.11925 -0.00064 0.00009 -0.00287 -0.00289 2.11636 A24 2.06512 0.00019 0.00028 -0.00389 -0.00366 2.06146 A25 2.11106 -0.00020 -0.00019 0.00227 0.00211 2.11317 A26 2.08373 0.00007 0.00014 -0.00186 -0.00174 2.08200 A27 2.08838 0.00013 0.00005 -0.00040 -0.00036 2.08802 A28 2.09669 0.00021 0.00000 0.00063 0.00064 2.09733 A29 2.09049 -0.00020 0.00006 -0.00177 -0.00171 2.08878 A30 2.09599 -0.00001 -0.00007 0.00114 0.00107 2.09705 A31 2.08630 0.00012 0.00014 -0.00166 -0.00153 2.08477 A32 2.09884 -0.00010 -0.00007 0.00067 0.00061 2.09945 A33 2.09796 -0.00002 -0.00006 0.00100 0.00094 2.09890 A34 2.09714 -0.00018 -0.00003 0.00000 -0.00003 2.09712 A35 2.09769 0.00004 -0.00008 0.00126 0.00118 2.09887 A36 2.08822 0.00014 0.00012 -0.00124 -0.00112 2.08710 A37 2.10987 -0.00014 -0.00019 0.00270 0.00254 2.11241 A38 2.09794 -0.00088 0.00001 -0.00476 -0.00475 2.09319 A39 2.07443 0.00104 0.00022 0.00185 0.00207 2.07649 D1 -1.06648 -0.00133 0.00083 -0.02342 -0.02260 -1.08907 D2 3.09106 0.00196 0.00286 -0.01560 -0.01269 3.07836 D3 0.95377 0.00037 0.00345 -0.04172 -0.03834 0.91543 D4 3.11863 -0.00198 0.00037 -0.03147 -0.03106 3.08756 D5 0.99297 0.00130 0.00241 -0.02366 -0.02116 0.97181 D6 -1.14431 -0.00028 0.00299 -0.04977 -0.04681 -1.19112 D7 1.12346 -0.00197 -0.00204 0.00186 -0.00020 1.12326 D8 -1.00220 0.00132 0.00000 0.00967 0.00971 -0.99249 D9 -3.13948 -0.00027 0.00058 -0.01644 -0.01595 3.12776 D10 -1.57858 0.00045 -0.01100 0.16216 0.15120 -1.42738 D11 1.56783 -0.00011 -0.01153 0.13688 0.12534 1.69318 D12 0.45977 0.00107 -0.00957 0.15562 0.14609 0.60586 D13 -2.67700 0.00051 -0.01009 0.13034 0.12024 -2.55676 D14 2.52687 0.00096 -0.00861 0.14213 0.13352 2.66038 D15 -0.60990 0.00041 -0.00914 0.11685 0.10766 -0.50224 D16 3.12907 -0.00055 0.00126 -0.03804 -0.03676 3.09231 D17 -1.16834 0.00012 0.00361 -0.06293 -0.05934 -1.22768 D18 0.98813 -0.00058 0.00223 -0.05318 -0.05098 0.93715 D19 -0.99291 0.00002 -0.00066 -0.02477 -0.02543 -1.01834 D20 0.99286 0.00069 0.00169 -0.04965 -0.04800 0.94486 D21 -3.13385 0.00000 0.00031 -0.03991 -0.03965 3.10969 D22 1.06882 -0.00097 -0.00018 -0.03598 -0.03609 1.03273 D23 3.05459 -0.00030 0.00216 -0.06086 -0.05866 2.99593 D24 -1.07211 -0.00099 0.00079 -0.05112 -0.05031 -1.12242 D25 -0.98739 -0.00258 -0.00247 -0.26041 -0.25424 -1.24162 D26 2.09108 0.00191 0.00046 0.26087 0.25251 2.34359 D27 -3.13805 -0.00242 -0.00149 -0.25694 -0.24966 2.89548 D28 -0.05958 0.00207 0.00144 0.26435 0.25710 0.19751 D29 1.13842 -0.00164 -0.00311 -0.23099 -0.22532 0.91310 D30 -2.06630 0.00285 -0.00017 0.29030 0.28143 -1.78487 D31 3.12796 -0.00028 0.00040 -0.01998 -0.01963 3.10833 D32 -0.01008 -0.00039 0.00018 -0.02306 -0.02291 -0.03299 D33 -0.01831 0.00026 0.00091 0.00453 0.00543 -0.01288 D34 3.12684 0.00014 0.00069 0.00145 0.00214 3.12898 D35 -3.12568 0.00030 -0.00044 0.02183 0.02131 -3.10437 D36 0.06340 -0.00016 -0.00229 0.02696 0.02460 0.08800 D37 0.02064 -0.00024 -0.00096 -0.00301 -0.00394 0.01670 D38 -3.07346 -0.00071 -0.00281 0.00213 -0.00065 -3.07412 D39 0.00474 -0.00013 -0.00029 -0.00378 -0.00408 0.00065 D40 3.14136 -0.00013 -0.00010 -0.00557 -0.00566 3.13570 D41 -3.14042 -0.00001 -0.00007 -0.00069 -0.00079 -3.14121 D42 -0.00380 -0.00001 0.00012 -0.00248 -0.00237 -0.00617 D43 0.00692 -0.00002 -0.00030 0.00144 0.00115 0.00807 D44 3.13515 0.00013 0.00027 0.00200 0.00228 3.13743 D45 -3.12968 -0.00002 -0.00050 0.00325 0.00275 -3.12694 D46 -0.00146 0.00013 0.00008 0.00380 0.00388 0.00242 D47 -0.00460 0.00004 0.00025 0.00005 0.00031 -0.00429 D48 3.11988 0.00026 0.00091 0.00131 0.00221 3.12209 D49 -3.13283 -0.00011 -0.00032 -0.00050 -0.00082 -3.13365 D50 -0.00835 0.00011 0.00034 0.00075 0.00108 -0.00727 D51 -0.00943 0.00010 0.00039 0.00073 0.00111 -0.00832 D52 3.08531 0.00050 0.00221 -0.00451 -0.00233 3.08297 D53 -3.13400 -0.00012 -0.00027 -0.00054 -0.00080 -3.13481 D54 -0.03927 0.00029 0.00156 -0.00578 -0.00424 -0.04351 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.338747 0.001800 NO RMS Displacement 0.103296 0.001200 NO Predicted change in Energy=-2.789450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236248 -0.057414 -0.041497 2 6 0 -0.025696 -0.072750 1.470662 3 7 0 1.268758 0.044066 2.241324 4 1 0 1.063223 0.078731 3.239869 5 1 0 1.803077 -0.820648 2.140011 6 1 0 1.841238 0.846962 1.975362 7 6 0 -0.764809 -1.383731 1.965927 8 8 0 -1.959705 -1.388808 1.582500 9 8 0 -0.255607 -1.871479 2.987735 10 1 0 -0.595131 0.818282 1.754145 11 6 0 0.862017 1.211122 -0.570044 12 6 0 0.071572 2.337303 -0.844429 13 6 0 0.644181 3.525928 -1.295281 14 6 0 2.025803 3.612772 -1.482619 15 6 0 2.824558 2.498185 -1.224152 16 6 0 2.245491 1.308553 -0.777036 17 1 0 2.879187 0.434470 -0.634156 18 1 0 3.898473 2.545579 -1.382739 19 1 0 2.473652 4.536788 -1.837548 20 1 0 0.009816 4.382708 -1.506132 21 1 0 -1.005266 2.279190 -0.701899 22 1 0 -0.759681 -0.204184 -0.468717 23 1 0 0.820052 -0.944350 -0.324930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534756 0.000000 3 N 2.507519 1.511019 0.000000 4 H 3.386707 2.082975 1.020068 0.000000 5 H 2.792214 2.086095 1.021514 1.601860 0.000000 6 H 2.731595 2.141503 1.021328 1.671665 1.676152 7 C 2.605952 1.584376 2.499969 2.665225 2.634655 8 O 3.038452 2.341988 3.593070 3.746817 3.846058 9 O 3.564969 2.364275 2.559323 2.367742 2.461923 10 H 2.163878 1.094786 2.076255 2.346156 2.930254 11 C 1.510010 2.569210 3.071034 3.979727 3.515406 12 C 2.531104 3.343271 4.026669 4.771374 4.677355 13 C 3.818209 4.587990 5.002103 5.711948 5.660123 14 C 4.330081 5.149135 5.213112 5.976446 5.729596 15 C 3.824802 4.689955 4.522470 5.374341 4.834839 16 C 2.538491 3.481154 3.415177 4.364143 3.638460 17 H 2.752875 3.622966 3.318778 4.293291 3.229448 18 H 4.688965 5.513316 5.129016 5.957558 5.303955 19 H 5.416499 6.199906 6.186559 6.902445 6.706173 20 H 4.680930 5.358513 5.869597 6.492951 6.601898 21 H 2.727124 3.348313 4.339300 4.965703 5.056900 22 H 1.093587 2.077787 3.394189 4.142056 3.708533 23 H 1.099007 2.167747 2.786390 3.716668 2.656610 6 7 8 9 10 6 H 0.000000 7 C 3.430388 0.000000 8 O 4.427209 1.254918 0.000000 9 O 3.579327 1.241482 2.260886 0.000000 10 H 2.446559 2.218671 2.600533 2.978563 0.000000 11 C 2.751468 3.976301 4.399454 4.838316 2.771183 12 C 3.647473 4.737481 4.888761 5.701437 3.082938 13 C 4.393963 6.060155 6.262306 6.948802 4.262187 14 C 4.431862 6.681693 7.091899 7.434105 5.015487 15 C 3.732338 6.174903 6.773123 6.805981 4.835969 16 C 2.819961 4.882022 5.525110 5.526445 3.836193 17 H 2.838498 4.831666 5.626081 5.316242 4.233460 18 H 4.288865 6.956956 7.654430 7.474479 5.745962 19 H 5.343505 7.746392 8.152550 8.473376 6.012069 20 H 5.289273 6.775474 6.835865 7.705851 4.868316 21 H 4.161921 4.537852 4.425341 5.603878 2.886974 22 H 3.720646 2.705336 2.655350 3.870532 2.452270 23 H 3.089169 2.820083 3.400424 3.604214 3.071184 11 12 13 14 15 11 C 0.000000 12 C 1.402988 0.000000 13 C 2.435518 1.394266 0.000000 14 C 2.820481 2.419323 1.396967 0.000000 15 C 2.436382 2.783703 2.411505 1.395392 0.000000 16 C 1.402262 2.405991 2.783796 2.419821 1.396588 17 H 2.162470 3.398190 3.871621 3.398493 2.147091 18 H 3.414867 3.870185 3.399875 2.157723 1.086595 19 H 3.906916 3.404997 2.159365 1.086438 2.157612 20 H 3.414888 2.150661 1.086715 2.158138 3.399075 21 H 2.155202 1.087783 2.151077 3.402256 3.871467 22 H 2.154823 2.700241 4.070353 4.832812 4.551951 23 H 2.169770 3.405782 4.577761 4.854013 4.083834 16 17 18 19 20 16 C 0.000000 17 H 1.089040 0.000000 18 H 2.151618 2.460915 0.000000 19 H 3.405619 4.294371 2.490357 0.000000 20 H 3.870433 4.958045 4.302548 2.490796 0.000000 21 H 3.393405 4.300762 4.957939 4.299920 2.470216 22 H 3.378534 3.698191 5.485894 5.899573 4.765284 23 H 2.704043 2.497360 4.772342 5.921594 5.516273 21 22 23 21 H 0.000000 22 H 2.506359 0.000000 23 H 3.723587 1.750450 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.441471 -0.327793 0.836580 2 6 0 -1.436780 -0.016921 -0.289562 3 7 0 -1.293559 1.414037 -0.753271 4 1 0 -1.931771 1.580428 -1.531434 5 1 0 -1.639058 2.042530 -0.025866 6 1 0 -0.342454 1.672128 -1.021409 7 6 0 -2.948331 -0.238431 0.130427 8 8 0 -3.198629 -1.462242 0.250663 9 8 0 -3.690293 0.694515 -0.216533 10 1 0 -1.192561 -0.617038 -1.172044 11 6 0 1.014702 -0.212557 0.453945 12 6 0 1.664289 -1.263749 -0.210440 13 6 0 2.997447 -1.152237 -0.603160 14 6 0 3.712012 0.018368 -0.337455 15 6 0 3.083217 1.068967 0.331856 16 6 0 1.748977 0.950443 0.727096 17 1 0 1.293596 1.759387 1.296521 18 1 0 3.631901 1.978347 0.561341 19 1 0 4.752044 0.105917 -0.639145 20 1 0 3.479880 -1.982738 -1.111565 21 1 0 1.116192 -2.179361 -0.421429 22 1 0 -0.688696 -1.357132 1.110939 23 1 0 -0.677153 0.284558 1.718224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267918 0.4535708 0.4124184 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.5381403303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.70D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.013730 -0.002702 0.004018 Ang= 1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1153 769. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 298. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-13 for 1410 1372. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00678 SCF Done: E(RB3LYP) = -554.780314246 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.004017268 -0.002260951 -0.000009210 2 6 0.011337015 -0.006293450 -0.014699330 3 7 -0.000268197 -0.006036802 0.002091190 4 1 -0.001978299 0.002073208 0.003131485 5 1 0.003577577 -0.001496216 -0.002480553 6 1 0.002161513 0.002383426 -0.002004393 7 6 -0.034101843 0.064198862 0.025371286 8 8 0.005524587 -0.021821427 -0.016530157 9 8 0.017864634 -0.029413528 0.005743278 10 1 -0.002949790 -0.004964904 0.001024059 11 6 0.001865939 0.000975894 -0.001411990 12 6 -0.001540972 0.000182266 0.001648749 13 6 -0.000578998 0.000506566 -0.000081078 14 6 0.000762251 0.000112784 -0.000064493 15 6 0.000436929 0.000856808 -0.000705479 16 6 0.001587983 -0.002203331 -0.001354562 17 1 -0.000761038 0.000396713 0.001669080 18 1 0.000039312 0.000179027 -0.000023404 19 1 -0.000030727 0.000082142 0.000099959 20 1 0.000052833 0.000058193 -0.000001075 21 1 -0.000114740 0.000056070 -0.000155024 22 1 -0.000652093 0.000345868 -0.001960747 23 1 0.001783393 0.002082781 0.000702409 ------------------------------------------------------------------- Cartesian Forces: Max 0.064198862 RMS 0.011098433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023612335 RMS 0.005609691 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 6 5 DE= 1.33D-02 DEPred=-2.79D-03 R=-4.75D+00 Trust test=-4.75D+00 RLast= 7.28D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87164. Iteration 1 RMS(Cart)= 0.08544869 RMS(Int)= 0.01077897 Iteration 2 RMS(Cart)= 0.01254763 RMS(Int)= 0.00091341 Iteration 3 RMS(Cart)= 0.00023058 RMS(Int)= 0.00088615 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00088615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90027 0.00145 0.00665 0.00000 0.00665 2.90692 R2 2.85351 0.00185 0.01406 0.00000 0.01406 2.86756 R3 2.06658 0.00131 -0.00315 0.00000 -0.00315 2.06343 R4 2.07682 -0.00091 -0.00239 0.00000 -0.00239 2.07443 R5 2.85541 0.00313 -0.00460 0.00000 -0.00460 2.85082 R6 2.99404 -0.00117 -0.02944 0.00000 -0.02944 2.96459 R7 2.06885 -0.00224 -0.00207 0.00000 -0.00207 2.06678 R8 1.92765 0.00354 0.00434 0.00000 0.00434 1.93199 R9 1.93038 0.00338 0.00399 0.00000 0.00399 1.93438 R10 1.93003 0.00361 0.00806 0.00000 0.00806 1.93809 R11 2.37145 -0.00012 -0.00695 0.00000 -0.00695 2.36450 R12 2.34606 0.02361 0.02000 0.00000 0.02000 2.36606 R13 2.65126 0.00091 0.00121 0.00000 0.00121 2.65247 R14 2.64989 0.00091 0.00318 0.00000 0.00318 2.65307 R15 2.63478 0.00070 0.00447 0.00000 0.00447 2.63925 R16 2.05561 0.00009 -0.00040 0.00000 -0.00040 2.05521 R17 2.63989 0.00111 0.00175 0.00000 0.00175 2.64164 R18 2.05359 0.00002 0.00036 0.00000 0.00036 2.05395 R19 2.63691 0.00043 0.00313 0.00000 0.00314 2.64004 R20 2.05307 0.00002 0.00041 0.00000 0.00041 2.05348 R21 2.63917 0.00136 0.00231 0.00000 0.00231 2.64148 R22 2.05337 0.00005 0.00028 0.00000 0.00028 2.05364 R23 2.05799 -0.00054 -0.00068 0.00000 -0.00068 2.05730 A1 2.00865 -0.00112 -0.00467 0.00000 -0.00466 2.00399 A2 1.80096 0.00192 0.01149 0.00000 0.01150 1.81245 A3 1.91421 0.00032 -0.00206 0.00000 -0.00204 1.91217 A4 1.93201 -0.00044 -0.01024 0.00000 -0.01024 1.92177 A5 1.94718 -0.00080 -0.01048 0.00000 -0.01048 1.93671 A6 1.84908 0.00044 0.01937 0.00000 0.01938 1.86846 A7 1.93428 -0.00236 0.00475 0.00000 0.00474 1.93902 A8 1.97782 0.00392 -0.01786 0.00000 -0.01785 1.95997 A9 1.91322 0.00001 -0.00780 0.00000 -0.00778 1.90544 A10 1.87987 -0.00090 0.01375 0.00000 0.01375 1.89362 A11 1.82409 0.00274 0.01287 0.00000 0.01287 1.83697 A12 1.92822 -0.00359 -0.00331 0.00000 -0.00327 1.92495 A13 1.90634 -0.00110 -0.00411 0.00000 -0.00410 1.90224 A14 1.90929 0.00126 0.00101 0.00000 0.00101 1.91030 A15 1.99122 -0.00118 -0.01228 0.00000 -0.01227 1.97895 A16 1.80416 0.00167 0.01801 0.00000 0.01801 1.82217 A17 1.91893 0.00069 -0.00057 0.00000 -0.00055 1.91837 A18 1.92457 -0.00107 0.00059 0.00000 0.00059 1.92516 A19 1.93053 0.01848 0.06570 0.00000 0.07121 2.00174 A20 1.97254 0.01412 0.02914 0.00000 0.03465 2.00719 A21 2.26585 -0.00905 0.00289 0.00000 0.00840 2.27425 A22 2.10518 -0.00044 -0.00556 0.00000 -0.00554 2.09964 A23 2.11636 -0.00043 0.00252 0.00000 0.00253 2.11889 A24 2.06146 0.00086 0.00319 0.00000 0.00319 2.06465 A25 2.11317 -0.00062 -0.00184 0.00000 -0.00184 2.11133 A26 2.08200 0.00042 0.00152 0.00000 0.00152 2.08351 A27 2.08802 0.00020 0.00032 0.00000 0.00032 2.08834 A28 2.09733 0.00007 -0.00055 0.00000 -0.00055 2.09677 A29 2.08878 0.00004 0.00149 0.00000 0.00149 2.09027 A30 2.09705 -0.00011 -0.00093 0.00000 -0.00093 2.09612 A31 2.08477 0.00039 0.00134 0.00000 0.00134 2.08611 A32 2.09945 -0.00026 -0.00053 0.00000 -0.00053 2.09892 A33 2.09890 -0.00013 -0.00082 0.00000 -0.00082 2.09808 A34 2.09712 -0.00012 0.00003 0.00000 0.00003 2.09714 A35 2.09887 -0.00011 -0.00102 0.00000 -0.00102 2.09785 A36 2.08710 0.00024 0.00098 0.00000 0.00098 2.08808 A37 2.11241 -0.00057 -0.00222 0.00000 -0.00222 2.11019 A38 2.09319 -0.00056 0.00414 0.00000 0.00414 2.09733 A39 2.07649 0.00117 -0.00180 0.00000 -0.00180 2.07469 D1 -1.08907 -0.00022 0.01970 0.00000 0.01970 -1.06937 D2 3.07836 -0.00009 0.01106 0.00000 0.01106 3.08942 D3 0.91543 0.00177 0.03342 0.00000 0.03343 0.94886 D4 3.08756 -0.00037 0.02708 0.00000 0.02707 3.11464 D5 0.97181 -0.00024 0.01844 0.00000 0.01843 0.99025 D6 -1.19112 0.00162 0.04080 0.00000 0.04081 -1.15032 D7 1.12326 -0.00193 0.00017 0.00000 0.00018 1.12343 D8 -0.99249 -0.00180 -0.00846 0.00000 -0.00846 -1.00096 D9 3.12776 0.00006 0.01390 0.00000 0.01391 -3.14152 D10 -1.42738 -0.00057 -0.13179 0.00000 -0.13180 -1.55918 D11 1.69318 -0.00083 -0.10925 0.00000 -0.10925 1.58392 D12 0.60586 0.00084 -0.12734 0.00000 -0.12735 0.47852 D13 -2.55676 0.00058 -0.10481 0.00000 -0.10480 -2.66157 D14 2.66038 0.00060 -0.11638 0.00000 -0.11637 2.54401 D15 -0.50224 0.00034 -0.09384 0.00000 -0.09383 -0.59608 D16 3.09231 -0.00173 0.03204 0.00000 0.03204 3.12435 D17 -1.22768 0.00033 0.05172 0.00000 0.05172 -1.17596 D18 0.93715 -0.00095 0.04444 0.00000 0.04444 0.98159 D19 -1.01834 0.00103 0.02216 0.00000 0.02216 -0.99617 D20 0.94486 0.00309 0.04184 0.00000 0.04184 0.98670 D21 3.10969 0.00181 0.03456 0.00000 0.03456 -3.13893 D22 1.03273 -0.00214 0.03146 0.00000 0.03145 1.06418 D23 2.99593 -0.00008 0.05113 0.00000 0.05113 3.04706 D24 -1.12242 -0.00136 0.04385 0.00000 0.04385 -1.07857 D25 -1.24162 0.02002 0.22160 0.00000 0.22161 -1.02002 D26 2.34359 -0.01909 -0.22010 0.00000 -0.22009 2.12351 D27 2.89548 0.02108 0.21761 0.00000 0.21760 3.11308 D28 0.19751 -0.01802 -0.22409 0.00000 -0.22409 -0.02658 D29 0.91310 0.02017 0.19640 0.00000 0.19639 1.10949 D30 -1.78487 -0.01894 -0.24531 0.00000 -0.24531 -2.03017 D31 3.10833 -0.00005 0.01711 0.00000 0.01712 3.12544 D32 -0.03299 -0.00019 0.01997 0.00000 0.01998 -0.01302 D33 -0.01288 0.00022 -0.00473 0.00000 -0.00473 -0.01761 D34 3.12898 0.00008 -0.00187 0.00000 -0.00187 3.12711 D35 -3.10437 0.00003 -0.01858 0.00000 -0.01857 -3.12294 D36 0.08800 -0.00066 -0.02144 0.00000 -0.02143 0.06656 D37 0.01670 -0.00024 0.00343 0.00000 0.00343 0.02013 D38 -3.07412 -0.00093 0.00057 0.00000 0.00057 -3.07355 D39 0.00065 -0.00008 0.00356 0.00000 0.00356 0.00421 D40 3.13570 -0.00005 0.00494 0.00000 0.00494 3.14063 D41 -3.14121 0.00006 0.00069 0.00000 0.00069 -3.14052 D42 -0.00617 0.00009 0.00207 0.00000 0.00207 -0.00410 D43 0.00807 -0.00006 -0.00100 0.00000 -0.00100 0.00707 D44 3.13743 0.00011 -0.00199 0.00000 -0.00199 3.13544 D45 -3.12694 -0.00008 -0.00239 0.00000 -0.00239 -3.12933 D46 0.00242 0.00009 -0.00338 0.00000 -0.00338 -0.00096 D47 -0.00429 0.00004 -0.00027 0.00000 -0.00027 -0.00456 D48 3.12209 0.00030 -0.00192 0.00000 -0.00192 3.12017 D49 -3.13365 -0.00013 0.00071 0.00000 0.00071 -3.13294 D50 -0.00727 0.00013 -0.00094 0.00000 -0.00094 -0.00821 D51 -0.00832 0.00012 -0.00096 0.00000 -0.00096 -0.00928 D52 3.08297 0.00075 0.00203 0.00000 0.00204 3.08501 D53 -3.13481 -0.00013 0.00070 0.00000 0.00070 -3.13411 D54 -0.04351 0.00050 0.00370 0.00000 0.00370 -0.03981 Item Value Threshold Converged? Maximum Force 0.023612 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.302199 0.001800 NO RMS Displacement 0.090191 0.001200 NO Predicted change in Energy=-1.076855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165416 -0.014069 0.001589 2 6 0 -0.021166 -0.040497 1.528278 3 7 0 1.307587 0.030578 2.239052 4 1 0 1.145496 0.027522 3.248482 5 1 0 1.834660 -0.829124 2.063211 6 1 0 1.865894 0.850124 1.977370 7 6 0 -0.776921 -1.326809 2.013410 8 8 0 -1.914718 -1.483063 1.516820 9 8 0 -0.148395 -2.031396 2.835713 10 1 0 -0.562358 0.857471 1.839611 11 6 0 0.827649 1.240279 -0.537584 12 6 0 0.050491 2.351523 -0.899982 13 6 0 0.646711 3.519861 -1.379656 14 6 0 2.036380 3.595888 -1.510618 15 6 0 2.821701 2.492885 -1.166515 16 6 0 2.220797 1.324382 -0.689664 17 1 0 2.847418 0.459571 -0.478323 18 1 0 3.901453 2.533027 -1.282835 19 1 0 2.501977 4.501899 -1.889009 20 1 0 0.025993 4.368395 -1.655445 21 1 0 -1.031477 2.300608 -0.802190 22 1 0 -0.851346 -0.098649 -0.387429 23 1 0 0.708210 -0.913135 -0.317928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538275 0.000000 3 N 2.512526 1.508587 0.000000 4 H 3.391843 2.079622 1.022366 0.000000 5 H 2.775063 2.086187 1.023628 1.616681 0.000000 6 H 2.746300 2.134452 1.025592 1.676715 1.681731 7 C 2.580448 1.568795 2.497717 2.656182 2.659046 8 O 2.963246 2.380476 3.632627 3.826935 3.844999 9 O 3.492899 2.385215 2.593767 2.466511 2.444326 10 H 2.160454 1.093693 2.083266 2.364422 2.939438 11 C 1.517448 2.574618 3.066500 3.988245 3.472842 12 C 2.534179 3.409303 4.101294 4.879526 4.698967 13 C 3.824676 4.645244 5.070197 5.819353 5.672585 14 C 4.338095 5.166400 5.225189 6.014644 5.691544 15 C 3.834728 4.664958 4.466921 5.327276 4.737206 16 C 2.548307 3.436358 3.329452 4.283352 3.516391 17 H 2.765463 3.536282 3.152655 4.119742 3.024203 18 H 4.700576 5.469217 5.039254 5.865636 5.174139 19 H 5.424744 6.219121 6.201626 6.946503 6.669720 20 H 4.687344 5.438442 5.968772 6.644167 6.641828 21 H 2.726965 3.454357 4.457960 5.129724 5.120594 22 H 1.091922 2.088663 3.402365 4.150077 3.708619 23 H 1.097741 2.168401 2.790698 3.714207 2.635483 6 7 8 9 10 6 H 0.000000 7 C 3.424151 0.000000 8 O 4.466419 1.251239 0.000000 9 O 3.619016 1.252066 2.271574 0.000000 10 H 2.432167 2.201664 2.722348 3.083689 0.000000 11 C 2.748666 3.958807 4.376956 4.799547 2.780237 12 C 3.718742 4.764724 4.940348 5.762374 3.180118 13 C 4.459095 6.085215 6.322954 7.015553 4.349005 14 C 4.442336 6.675806 7.111421 7.438425 5.047415 15 C 3.673723 6.136128 6.741077 6.731153 4.812819 16 C 2.732022 4.829258 5.463772 5.413187 3.789615 17 H 2.673265 4.747180 5.516554 5.114943 4.142187 18 H 4.195784 6.902953 7.602296 7.361907 5.699365 19 H 5.356207 7.742989 8.180870 8.487132 6.047694 20 H 5.381525 6.822061 6.933195 7.820373 4.988803 21 H 4.269030 4.598973 4.524830 5.725419 3.046609 22 H 3.725028 2.697767 2.583317 3.823388 2.440776 23 H 3.117324 2.794973 3.251287 3.453944 3.066654 11 12 13 14 15 11 C 0.000000 12 C 1.403628 0.000000 13 C 2.436867 1.396631 0.000000 14 C 2.820766 2.421792 1.397895 0.000000 15 C 2.437380 2.787585 2.414683 1.397051 0.000000 16 C 1.403945 2.410286 2.788183 2.422337 1.397810 17 H 2.166214 3.402952 3.875680 3.399986 2.146774 18 H 3.416851 3.874201 3.402435 2.158716 1.086741 19 H 3.907415 3.407649 2.160058 1.086653 2.158787 20 H 3.417218 2.153856 1.086904 2.158564 3.401848 21 H 2.156540 1.087571 2.153221 3.404610 3.875137 22 H 2.152742 2.660707 4.040087 4.821838 4.562269 23 H 2.167881 3.380736 4.558783 4.849519 4.097307 16 17 18 19 20 16 C 0.000000 17 H 1.088677 0.000000 18 H 2.153435 2.461189 0.000000 19 H 3.407948 4.295321 2.490469 0.000000 20 H 3.875037 4.962354 4.304254 2.490556 0.000000 21 H 3.397494 4.305826 4.961738 4.302576 2.474274 22 H 3.399179 3.741754 5.506048 5.887661 4.725682 23 H 2.726278 2.546814 4.796237 5.916798 5.490804 21 22 23 21 H 0.000000 22 H 2.441496 0.000000 23 H 3.686348 1.760804 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.469465 -0.416914 0.732946 2 6 0 -1.438837 -0.009172 -0.389710 3 7 0 -1.290410 1.452798 -0.730959 4 1 0 -1.935674 1.684579 -1.489340 5 1 0 -1.610144 2.021186 0.058040 6 1 0 -0.334183 1.714453 -0.993653 7 6 0 -2.936596 -0.282344 -0.011277 8 8 0 -3.197210 -1.474981 0.263126 9 8 0 -3.680265 0.724691 -0.033767 10 1 0 -1.174827 -0.546480 -1.305004 11 6 0 1.000657 -0.243281 0.399419 12 6 0 1.716991 -1.286324 -0.208116 13 6 0 3.065484 -1.134882 -0.538588 14 6 0 3.725426 0.065866 -0.261476 15 6 0 3.028699 1.107983 0.355222 16 6 0 1.679927 0.951252 0.687071 17 1 0 1.171467 1.756302 1.214879 18 1 0 3.536159 2.038898 0.593731 19 1 0 4.776074 0.183849 -0.512542 20 1 0 3.601532 -1.955800 -1.007742 21 1 0 1.211563 -2.224260 -0.426356 22 1 0 -0.694062 -1.472079 0.901695 23 1 0 -0.728946 0.118980 1.655185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4226276 0.4562051 0.4104818 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.1904075698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.75D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001419 -0.000291 0.000548 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012326 0.002403 -0.003467 Ang= -1.49 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9752427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 5.26D-15 for 1306 1216. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 6.01D-12 for 1774 1756. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00674 SCF Done: E(RB3LYP) = -554.793831552 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000210105 0.001853912 0.000713671 2 6 -0.002556888 0.002879853 -0.004585724 3 7 -0.001547912 -0.003629874 0.001834266 4 1 0.000213159 0.001205973 0.001793726 5 1 0.001350298 -0.000923101 -0.000808800 6 1 0.000520533 -0.000405104 -0.000616805 7 6 -0.005050361 0.004045542 -0.003204966 8 8 0.003235407 0.000955830 0.000221998 9 8 0.004860518 -0.003020490 0.004343480 10 1 -0.000842378 -0.000846498 0.000781740 11 6 -0.000039061 -0.001367304 -0.001237872 12 6 0.000529195 0.001411279 0.001595547 13 6 -0.000073367 -0.000790885 0.000480430 14 6 0.000400195 -0.000799261 0.000264232 15 6 -0.000657888 0.000887430 -0.000593866 16 6 0.000681083 -0.000436761 -0.001225454 17 1 -0.000803941 0.000040045 0.001163131 18 1 -0.000111627 0.000091633 0.000086213 19 1 -0.000092236 -0.000063366 0.000180371 20 1 0.000028791 -0.000208296 -0.000045063 21 1 -0.000052176 -0.000053174 -0.000111251 22 1 -0.000520225 -0.001249124 -0.001388204 23 1 0.000738987 0.000421742 0.000359201 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050361 RMS 0.001724948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006996166 RMS 0.001121216 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 ITU= 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00236 0.00237 0.00325 0.01146 Eigenvalues --- 0.01760 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01868 0.03778 0.04254 Eigenvalues --- 0.04706 0.05072 0.05252 0.05516 0.05979 Eigenvalues --- 0.08025 0.09382 0.12985 0.14732 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16024 Eigenvalues --- 0.16050 0.16231 0.19022 0.20519 0.22000 Eigenvalues --- 0.22003 0.23342 0.24220 0.25758 0.26487 Eigenvalues --- 0.28386 0.29295 0.30339 0.32309 0.34768 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34842 0.34928 0.37194 0.37230 0.38132 Eigenvalues --- 0.38306 0.39266 0.41688 0.41768 0.41795 Eigenvalues --- 0.44019 0.47394 0.82916 RFO step: Lambda=-1.46066730D-03 EMin= 2.24595767D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.07670407 RMS(Int)= 0.00222965 Iteration 2 RMS(Cart)= 0.00280270 RMS(Int)= 0.00008852 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00008848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90692 -0.00025 0.00000 -0.00581 -0.00581 2.90111 R2 2.86756 -0.00136 0.00000 -0.00906 -0.00906 2.85850 R3 2.06343 0.00107 0.00000 0.00368 0.00368 2.06711 R4 2.07443 -0.00008 0.00000 -0.00006 -0.00006 2.07437 R5 2.85082 0.00134 0.00000 0.00592 0.00592 2.85674 R6 2.96459 -0.00267 0.00000 -0.00285 -0.00285 2.96174 R7 2.06678 -0.00006 0.00000 0.00029 0.00029 2.06707 R8 1.93199 0.00174 0.00000 0.00488 0.00488 1.93687 R9 1.93438 0.00161 0.00000 0.00473 0.00473 1.93911 R10 1.93809 0.00012 0.00000 0.00008 0.00008 1.93817 R11 2.36450 -0.00315 0.00000 -0.00167 -0.00167 2.36283 R12 2.36606 0.00700 0.00000 0.01287 0.01287 2.37893 R13 2.65247 -0.00040 0.00000 -0.00012 -0.00009 2.65238 R14 2.65307 -0.00043 0.00000 -0.00175 -0.00171 2.65136 R15 2.63925 -0.00112 0.00000 -0.00244 -0.00246 2.63679 R16 2.05521 0.00005 0.00000 0.00043 0.00043 2.05564 R17 2.64164 -0.00016 0.00000 0.00054 0.00050 2.64214 R18 2.05395 -0.00017 0.00000 -0.00034 -0.00034 2.05361 R19 2.64004 -0.00101 0.00000 -0.00145 -0.00147 2.63857 R20 2.05348 -0.00016 0.00000 -0.00030 -0.00030 2.05318 R21 2.64148 0.00004 0.00000 0.00057 0.00059 2.64206 R22 2.05364 -0.00012 0.00000 -0.00019 -0.00019 2.05346 R23 2.05730 -0.00027 0.00000 -0.00003 -0.00003 2.05727 A1 2.00399 -0.00149 0.00000 -0.01457 -0.01466 1.98933 A2 1.81245 0.00100 0.00000 0.01543 0.01548 1.82794 A3 1.91217 0.00041 0.00000 -0.00487 -0.00502 1.90714 A4 1.92177 0.00060 0.00000 0.01551 0.01558 1.93735 A5 1.93671 0.00001 0.00000 -0.00506 -0.00522 1.93148 A6 1.86846 -0.00041 0.00000 -0.00448 -0.00444 1.86402 A7 1.93902 0.00082 0.00000 -0.00802 -0.00802 1.93100 A8 1.95997 0.00246 0.00000 0.01321 0.01284 1.97282 A9 1.90544 -0.00066 0.00000 0.01392 0.01385 1.91929 A10 1.89362 -0.00411 0.00000 -0.03213 -0.03209 1.86153 A11 1.83697 0.00144 0.00000 0.01250 0.01249 1.84946 A12 1.92495 -0.00003 0.00000 0.00019 0.00009 1.92504 A13 1.90224 0.00093 0.00000 0.00926 0.00925 1.91148 A14 1.91030 0.00024 0.00000 0.00058 0.00055 1.91085 A15 1.97895 -0.00032 0.00000 -0.00228 -0.00229 1.97666 A16 1.82217 0.00020 0.00000 0.00403 0.00400 1.82617 A17 1.91837 -0.00042 0.00000 -0.00182 -0.00182 1.91655 A18 1.92516 -0.00057 0.00000 -0.00903 -0.00905 1.91611 A19 2.00174 -0.00037 0.00000 -0.00565 -0.00567 1.99607 A20 2.00719 -0.00175 0.00000 -0.00594 -0.00596 2.00123 A21 2.27425 0.00212 0.00000 0.01162 0.01159 2.28585 A22 2.09964 0.00033 0.00000 0.00435 0.00397 2.10361 A23 2.11889 -0.00064 0.00000 -0.00655 -0.00692 2.11198 A24 2.06465 0.00031 0.00000 0.00225 0.00203 2.06668 A25 2.11133 -0.00026 0.00000 -0.00153 -0.00150 2.10983 A26 2.08351 0.00012 0.00000 0.00075 0.00072 2.08423 A27 2.08834 0.00014 0.00000 0.00080 0.00077 2.08911 A28 2.09677 0.00019 0.00000 0.00053 0.00051 2.09728 A29 2.09027 -0.00017 0.00000 -0.00101 -0.00100 2.08927 A30 2.09612 -0.00001 0.00000 0.00049 0.00050 2.09662 A31 2.08611 0.00017 0.00000 0.00066 0.00062 2.08672 A32 2.09892 -0.00013 0.00000 -0.00064 -0.00064 2.09828 A33 2.09808 -0.00004 0.00000 0.00011 0.00010 2.09818 A34 2.09714 -0.00017 0.00000 -0.00065 -0.00065 2.09649 A35 2.09785 0.00002 0.00000 0.00029 0.00025 2.09810 A36 2.08808 0.00015 0.00000 0.00055 0.00051 2.08859 A37 2.11019 -0.00023 0.00000 -0.00085 -0.00085 2.10934 A38 2.09733 -0.00083 0.00000 -0.00667 -0.00682 2.09051 A39 2.07469 0.00108 0.00000 0.00858 0.00844 2.08313 D1 -1.06937 -0.00125 0.00000 -0.03145 -0.03154 -1.10091 D2 3.08942 0.00173 0.00000 0.00648 0.00654 3.09596 D3 0.94886 0.00057 0.00000 -0.01257 -0.01268 0.93618 D4 3.11464 -0.00184 0.00000 -0.05298 -0.05301 3.06163 D5 0.99025 0.00114 0.00000 -0.01505 -0.01493 0.97531 D6 -1.15032 -0.00002 0.00000 -0.03410 -0.03416 -1.18447 D7 1.12343 -0.00204 0.00000 -0.05346 -0.05347 1.06997 D8 -1.00096 0.00094 0.00000 -0.01553 -0.01539 -1.01635 D9 -3.14152 -0.00022 0.00000 -0.03458 -0.03461 3.10706 D10 -1.55918 0.00029 0.00000 0.14051 0.14052 -1.41866 D11 1.58392 -0.00023 0.00000 0.09224 0.09232 1.67624 D12 0.47852 0.00103 0.00000 0.16171 0.16168 0.64019 D13 -2.66157 0.00050 0.00000 0.11345 0.11348 -2.54809 D14 2.54401 0.00090 0.00000 0.16283 0.16275 2.70676 D15 -0.59608 0.00038 0.00000 0.11456 0.11455 -0.48153 D16 3.12435 -0.00067 0.00000 -0.06488 -0.06500 3.05935 D17 -1.17596 0.00019 0.00000 -0.05484 -0.05494 -1.23090 D18 0.98159 -0.00060 0.00000 -0.06778 -0.06789 0.91371 D19 -0.99617 0.00014 0.00000 -0.07570 -0.07556 -1.07173 D20 0.98670 0.00100 0.00000 -0.06566 -0.06550 0.92120 D21 -3.13893 0.00021 0.00000 -0.07860 -0.07844 3.06581 D22 1.06418 -0.00114 0.00000 -0.08458 -0.08463 0.97955 D23 3.04706 -0.00028 0.00000 -0.07454 -0.07457 2.97249 D24 -1.07857 -0.00107 0.00000 -0.08748 -0.08752 -1.16609 D25 -1.02002 0.00010 0.00001 0.02328 0.02327 -0.99675 D26 2.12351 -0.00053 -0.00001 0.01252 0.01250 2.13601 D27 3.11308 0.00033 0.00001 0.04742 0.04750 -3.12261 D28 -0.02658 -0.00031 -0.00001 0.03666 0.03673 0.01015 D29 1.10949 0.00093 0.00000 0.05043 0.05038 1.15987 D30 -2.03017 0.00030 -0.00001 0.03968 0.03961 -1.99056 D31 3.12544 -0.00024 0.00000 -0.02284 -0.02297 3.10247 D32 -0.01302 -0.00037 0.00000 -0.03213 -0.03225 -0.04527 D33 -0.01761 0.00026 0.00000 0.02394 0.02399 0.00638 D34 3.12711 0.00014 0.00000 0.01465 0.01471 -3.14136 D35 -3.12294 0.00027 0.00000 0.02491 0.02476 -3.09818 D36 0.06656 -0.00023 0.00000 -0.00133 -0.00134 0.06522 D37 0.02013 -0.00025 0.00000 -0.02242 -0.02245 -0.00231 D38 -3.07355 -0.00075 0.00000 -0.04866 -0.04855 -3.12210 D39 0.00421 -0.00013 0.00000 -0.01124 -0.01127 -0.00706 D40 3.14063 -0.00013 0.00000 -0.01043 -0.01044 3.13019 D41 -3.14052 0.00000 0.00000 -0.00193 -0.00197 3.14070 D42 -0.00410 0.00000 0.00000 -0.00111 -0.00113 -0.00523 D43 0.00707 -0.00003 0.00000 -0.00355 -0.00355 0.00352 D44 3.13544 0.00012 0.00000 0.00772 0.00774 -3.14001 D45 -3.12933 -0.00003 0.00000 -0.00437 -0.00438 -3.13371 D46 -0.00096 0.00012 0.00000 0.00691 0.00690 0.00594 D47 -0.00456 0.00005 0.00000 0.00504 0.00507 0.00051 D48 3.12017 0.00027 0.00000 0.01858 0.01860 3.13877 D49 -3.13294 -0.00011 0.00000 -0.00622 -0.00621 -3.13915 D50 -0.00821 0.00011 0.00000 0.00732 0.00733 -0.00088 D51 -0.00928 0.00010 0.00000 0.00824 0.00819 -0.00109 D52 3.08501 0.00054 0.00000 0.03373 0.03378 3.11879 D53 -3.13411 -0.00012 0.00000 -0.00523 -0.00527 -3.13937 D54 -0.03981 0.00032 0.00000 0.02026 0.02032 -0.01950 Item Value Threshold Converged? Maximum Force 0.006996 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.292103 0.001800 NO RMS Displacement 0.076864 0.001200 NO Predicted change in Energy=-8.662603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193688 -0.047582 -0.028076 2 6 0 -0.047011 -0.022415 1.487928 3 7 0 1.264307 0.071971 2.234139 4 1 0 1.080986 0.166783 3.238092 5 1 0 1.772792 -0.814957 2.146125 6 1 0 1.857338 0.845336 1.914527 7 6 0 -0.772409 -1.307821 2.015102 8 8 0 -1.874934 -1.537405 1.471858 9 8 0 -0.143311 -1.938504 2.904621 10 1 0 -0.613861 0.872250 1.761338 11 6 0 0.836555 1.210097 -0.569451 12 6 0 0.061199 2.349457 -0.835376 13 6 0 0.652929 3.528172 -1.290824 14 6 0 2.036611 3.591665 -1.481219 15 6 0 2.820668 2.467013 -1.216666 16 6 0 2.223818 1.286108 -0.765032 17 1 0 2.844276 0.410258 -0.583087 18 1 0 3.896717 2.503786 -1.363485 19 1 0 2.498516 4.509469 -1.834417 20 1 0 0.033052 4.395697 -1.500871 21 1 0 -1.015951 2.308772 -0.689106 22 1 0 -0.797591 -0.200328 -0.464637 23 1 0 0.793070 -0.930550 -0.285128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535199 0.000000 3 N 2.505620 1.511719 0.000000 4 H 3.391327 2.090753 1.024948 0.000000 5 H 2.794563 2.091180 1.026130 1.623207 0.000000 6 H 2.709011 2.135773 1.025637 1.677790 1.678499 7 C 2.587686 1.567286 2.469821 2.665565 2.595791 8 O 2.957799 2.374186 3.609155 3.842044 3.779216 9 O 3.505690 2.384888 2.544198 2.458117 2.347152 10 H 2.168000 1.093845 2.095591 2.356054 2.948023 11 C 1.512654 2.555891 3.055882 3.955456 3.514504 12 C 2.532802 3.321931 4.007036 4.732565 4.672517 13 C 3.819876 4.562679 4.974381 5.656257 5.650617 14 C 4.330371 5.120438 5.175769 5.908885 5.713627 15 C 3.825828 4.662152 4.479569 5.306827 4.814325 16 C 2.538358 3.456114 3.374880 4.310911 3.618388 17 H 2.746502 3.582715 3.247691 4.215433 3.177708 18 H 4.690973 5.483178 5.078012 5.879153 5.276597 19 H 5.416808 6.168926 6.145551 6.826320 6.687368 20 H 4.683765 5.334701 5.844732 6.437363 6.593799 21 H 2.729944 3.333579 4.329921 4.940460 5.057006 22 H 1.093870 2.099412 3.407192 4.168216 3.714932 23 H 1.097710 2.161984 2.752057 3.701366 2.623778 6 7 8 9 10 6 H 0.000000 7 C 3.400261 0.000000 8 O 4.450087 1.250353 0.000000 9 O 3.568283 1.258876 2.283026 0.000000 10 H 2.476089 2.200510 2.735059 3.070644 0.000000 11 C 2.710202 3.950771 4.366680 4.789885 2.765940 12 C 3.612543 4.711243 4.917280 5.693506 3.062804 13 C 4.349998 6.028894 6.299411 6.936879 4.239618 14 C 4.370990 6.642275 7.094238 7.387179 4.993434 15 C 3.655436 6.132201 6.731434 6.721514 4.817443 16 C 2.740187 4.840970 5.456709 5.428422 3.821811 17 H 2.720554 4.773132 5.503375 5.158145 4.203388 18 H 4.201773 6.909699 7.594891 7.366987 5.724661 19 H 5.281246 7.704453 8.162304 8.426985 5.987127 20 H 5.253382 6.748403 6.905015 7.717613 4.845118 21 H 4.144435 4.522366 4.494519 5.631672 2.868788 22 H 3.715170 2.715931 2.588138 3.847237 2.477729 23 H 3.020748 2.807867 3.251696 3.473799 3.068805 11 12 13 14 15 11 C 0.000000 12 C 1.403579 0.000000 13 C 2.434660 1.395329 0.000000 14 C 2.818390 2.421249 1.398162 0.000000 15 C 2.436273 2.788166 2.414674 1.396272 0.000000 16 C 1.403042 2.410929 2.787651 2.421479 1.398120 17 H 2.161220 3.401420 3.876116 3.402986 2.152259 18 H 3.415950 3.874779 3.402471 2.158086 1.086642 19 H 3.904882 3.406500 2.159775 1.086494 2.158014 20 H 3.414851 2.151923 1.086723 2.158959 3.401676 21 H 2.157124 1.087797 2.152709 3.404613 3.875952 22 H 2.161184 2.715947 4.085131 4.842040 4.557636 23 H 2.159884 3.405415 4.572883 4.840191 4.064769 16 17 18 19 20 16 C 0.000000 17 H 1.088662 0.000000 18 H 2.153945 2.469720 0.000000 19 H 3.407212 4.299872 2.489880 0.000000 20 H 3.874333 4.962764 4.304197 2.490524 0.000000 21 H 3.398191 4.303132 4.962572 4.301892 2.472776 22 H 3.380627 3.694596 5.491511 5.909551 4.784055 23 H 2.681589 2.468601 4.752909 5.907845 5.515846 21 22 23 21 H 0.000000 22 H 2.528566 0.000000 23 H 3.732152 1.759446 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.467700 -0.390933 0.784869 2 6 0 -1.415739 -0.048614 -0.373093 3 7 0 -1.271633 1.403416 -0.768237 4 1 0 -1.852376 1.593679 -1.591071 5 1 0 -1.663876 1.999371 -0.030724 6 1 0 -0.301406 1.677428 -0.956674 7 6 0 -2.925592 -0.269101 -0.015160 8 8 0 -3.203487 -1.430269 0.356117 9 8 0 -3.649759 0.753013 -0.140198 10 1 0 -1.147238 -0.629864 -1.259970 11 6 0 0.998509 -0.245508 0.442517 12 6 0 1.673581 -1.263479 -0.248892 13 6 0 3.013657 -1.117592 -0.609250 14 6 0 3.702962 0.056477 -0.291009 15 6 0 3.042636 1.079075 0.392980 16 6 0 1.701203 0.927524 0.756751 17 1 0 1.204633 1.723863 1.308520 18 1 0 3.568889 1.994950 0.647972 19 1 0 4.746028 0.171657 -0.572459 20 1 0 3.520640 -1.922324 -1.134932 21 1 0 1.144402 -2.179824 -0.501050 22 1 0 -0.708756 -1.425679 1.045145 23 1 0 -0.724643 0.223777 1.657267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4225208 0.4580948 0.4169536 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.6190360735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005582 -0.000348 0.002775 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9795747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 341. Iteration 1 A*A^-1 deviation from orthogonality is 6.52D-15 for 1395 1102. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1412. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-10 for 1412 1395. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 143. Iteration 2 A*A^-1 deviation from orthogonality is 6.77D-15 for 1419 779. Iteration 2 A^-1*A deviation from unit magnitude is 2.11D-15 for 379. Iteration 2 A^-1*A deviation from orthogonality is 7.36D-16 for 1785 471. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -554.794495525 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001272773 -0.000860438 0.000027367 2 6 0.000687978 -0.001532392 0.000492123 3 7 0.001185008 0.000990397 0.001945841 4 1 0.000548037 0.000553494 -0.001252629 5 1 -0.001302891 -0.000117311 -0.000065100 6 1 0.000173081 0.000695451 -0.000082800 7 6 -0.001754415 0.001278227 -0.002737326 8 8 0.002237606 -0.000969738 0.002725643 9 8 -0.001996768 -0.000721578 -0.000789983 10 1 0.000211707 -0.000523267 0.000369315 11 6 0.001080880 0.001112433 0.000860274 12 6 -0.000146289 0.000268788 -0.000407144 13 6 -0.000149782 -0.000355074 0.000070108 14 6 0.000385994 -0.000537210 0.000237559 15 6 -0.000193337 0.000647850 0.000043669 16 6 0.000415593 -0.000209859 -0.000799464 17 1 -0.000375161 0.000078660 -0.000104283 18 1 -0.000052596 0.000028243 -0.000149930 19 1 -0.000049066 -0.000057046 -0.000079469 20 1 0.000092177 0.000059833 0.000105539 21 1 0.000033919 -0.000018419 -0.000137799 22 1 0.000150650 -0.000094673 -0.000222033 23 1 0.000090448 0.000283630 -0.000049480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737326 RMS 0.000876052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173377 RMS 0.000626994 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 8 DE= -6.64D-04 DEPred=-8.66D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.5676D-01 1.2906D+00 Trust test= 7.66D-01 RLast= 4.30D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.00247 0.00332 0.01227 Eigenvalues --- 0.01757 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01880 0.04001 0.04342 Eigenvalues --- 0.04664 0.05097 0.05293 0.05581 0.05900 Eigenvalues --- 0.07333 0.09310 0.12886 0.15378 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16020 0.16972 0.19312 0.21261 0.21998 Eigenvalues --- 0.22003 0.23329 0.24328 0.26145 0.26549 Eigenvalues --- 0.28401 0.30131 0.30955 0.33729 0.34786 Eigenvalues --- 0.34805 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34873 0.35015 0.37219 0.37740 0.38105 Eigenvalues --- 0.38306 0.39449 0.41668 0.41787 0.41805 Eigenvalues --- 0.44736 0.47459 0.82152 RFO step: Lambda=-3.99509434D-04 EMin= 1.94900163D-03 Quartic linear search produced a step of -0.06219. Iteration 1 RMS(Cart)= 0.04831622 RMS(Int)= 0.00103527 Iteration 2 RMS(Cart)= 0.00133978 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 0.00061 0.00036 -0.00048 -0.00012 2.90099 R2 2.85850 0.00141 0.00056 0.00244 0.00300 2.86150 R3 2.06711 -0.00004 -0.00023 0.00078 0.00055 2.06766 R4 2.07437 -0.00016 0.00000 -0.00076 -0.00076 2.07361 R5 2.85674 0.00093 -0.00037 0.00452 0.00415 2.86089 R6 2.96174 0.00077 0.00018 -0.00072 -0.00055 2.96119 R7 2.06707 -0.00045 -0.00002 -0.00129 -0.00131 2.06576 R8 1.93687 -0.00127 -0.00030 -0.00076 -0.00106 1.93581 R9 1.93911 -0.00055 -0.00029 0.00097 0.00067 1.93978 R10 1.93817 0.00065 -0.00001 0.00287 0.00287 1.94104 R11 2.36283 -0.00299 0.00010 -0.00440 -0.00430 2.35853 R12 2.37893 -0.00119 -0.00080 0.00167 0.00087 2.37980 R13 2.65238 0.00010 0.00001 0.00070 0.00071 2.65309 R14 2.65136 0.00022 0.00011 0.00022 0.00033 2.65170 R15 2.63679 -0.00035 0.00015 -0.00074 -0.00059 2.63620 R16 2.05564 -0.00005 -0.00003 0.00005 0.00002 2.05566 R17 2.64214 0.00001 -0.00003 0.00079 0.00076 2.64290 R18 2.05361 -0.00002 0.00002 -0.00006 -0.00004 2.05357 R19 2.63857 -0.00066 0.00009 -0.00109 -0.00099 2.63758 R20 2.05318 -0.00004 0.00002 -0.00009 -0.00007 2.05310 R21 2.64206 0.00011 -0.00004 0.00096 0.00093 2.64299 R22 2.05346 -0.00003 0.00001 -0.00005 -0.00004 2.05342 R23 2.05727 -0.00030 0.00000 -0.00064 -0.00064 2.05663 A1 1.98933 0.00055 0.00091 -0.00559 -0.00469 1.98464 A2 1.82794 -0.00010 -0.00096 0.00899 0.00802 1.83596 A3 1.90714 0.00006 0.00031 -0.00187 -0.00159 1.90555 A4 1.93735 -0.00012 -0.00097 0.00539 0.00443 1.94177 A5 1.93148 -0.00043 0.00032 -0.00616 -0.00586 1.92563 A6 1.86402 0.00004 0.00028 0.00034 0.00062 1.86464 A7 1.93100 -0.00023 0.00050 -0.00235 -0.00187 1.92914 A8 1.97282 -0.00086 -0.00080 0.00153 0.00075 1.97356 A9 1.91929 0.00045 -0.00086 0.00151 0.00065 1.91994 A10 1.86153 0.00167 0.00200 0.00610 0.00810 1.86963 A11 1.84946 -0.00072 -0.00078 -0.00184 -0.00260 1.84686 A12 1.92504 -0.00029 -0.00001 -0.00513 -0.00513 1.91991 A13 1.91148 0.00058 -0.00058 0.00543 0.00487 1.91635 A14 1.91085 -0.00137 -0.00003 -0.00730 -0.00734 1.90352 A15 1.97666 0.00002 0.00014 -0.00196 -0.00182 1.97484 A16 1.82617 0.00035 -0.00025 0.00534 0.00510 1.83127 A17 1.91655 -0.00039 0.00011 -0.00328 -0.00316 1.91339 A18 1.91611 0.00084 0.00056 0.00233 0.00288 1.91899 A19 1.99607 0.00179 0.00035 0.00866 0.00900 2.00507 A20 2.00123 0.00139 0.00037 0.00332 0.00368 2.00491 A21 2.28585 -0.00317 -0.00072 -0.01191 -0.01264 2.27320 A22 2.10361 -0.00020 -0.00025 0.00089 0.00063 2.10424 A23 2.11198 0.00032 0.00043 -0.00175 -0.00134 2.11064 A24 2.06668 -0.00011 -0.00013 0.00137 0.00123 2.06792 A25 2.10983 -0.00009 0.00009 -0.00134 -0.00124 2.10859 A26 2.08423 0.00006 -0.00004 0.00083 0.00079 2.08502 A27 2.08911 0.00004 -0.00005 0.00049 0.00044 2.08955 A28 2.09728 0.00011 -0.00003 0.00033 0.00030 2.09758 A29 2.08927 0.00001 0.00006 0.00009 0.00015 2.08942 A30 2.09662 -0.00012 -0.00003 -0.00042 -0.00045 2.09617 A31 2.08672 0.00015 -0.00004 0.00091 0.00086 2.08759 A32 2.09828 -0.00011 0.00004 -0.00078 -0.00074 2.09754 A33 2.09818 -0.00004 -0.00001 -0.00013 -0.00013 2.09805 A34 2.09649 -0.00008 0.00004 -0.00059 -0.00055 2.09595 A35 2.09810 -0.00005 -0.00002 -0.00032 -0.00033 2.09776 A36 2.08859 0.00013 -0.00003 0.00090 0.00087 2.08946 A37 2.10934 0.00002 0.00005 -0.00065 -0.00060 2.10873 A38 2.09051 -0.00024 0.00042 -0.00346 -0.00304 2.08747 A39 2.08313 0.00023 -0.00052 0.00428 0.00376 2.08689 D1 -1.10091 0.00082 0.00196 0.01763 0.01959 -1.08132 D2 3.09596 -0.00057 -0.00041 0.01045 0.01004 3.10600 D3 0.93618 0.00008 0.00079 0.01490 0.01569 0.95187 D4 3.06163 0.00072 0.00330 0.00807 0.01136 3.07299 D5 0.97531 -0.00068 0.00093 0.00088 0.00181 0.97712 D6 -1.18447 -0.00002 0.00212 0.00533 0.00746 -1.17701 D7 1.06997 0.00070 0.00333 0.00401 0.00733 1.07730 D8 -1.01635 -0.00070 0.00096 -0.00318 -0.00223 -1.01857 D9 3.10706 -0.00005 0.00215 0.00127 0.00343 3.11049 D10 -1.41866 0.00001 -0.00874 0.05995 0.05122 -1.36744 D11 1.67624 0.00036 -0.00574 0.07314 0.06740 1.74364 D12 0.64019 0.00016 -0.01006 0.07155 0.06150 0.70169 D13 -2.54809 0.00052 -0.00706 0.08474 0.07768 -2.47041 D14 2.70676 -0.00014 -0.01012 0.07145 0.06132 2.76808 D15 -0.48153 0.00021 -0.00712 0.08464 0.07750 -0.40403 D16 3.05935 -0.00018 0.00404 -0.08679 -0.08274 2.97661 D17 -1.23090 -0.00019 0.00342 -0.08144 -0.07803 -1.30893 D18 0.91371 -0.00010 0.00422 -0.08521 -0.08098 0.83273 D19 -1.07173 -0.00029 0.00470 -0.08238 -0.07769 -1.14942 D20 0.92120 -0.00031 0.00407 -0.07704 -0.07298 0.84822 D21 3.06581 -0.00022 0.00488 -0.08080 -0.07593 2.98989 D22 0.97955 -0.00017 0.00526 -0.08625 -0.08098 0.89857 D23 2.97249 -0.00018 0.00464 -0.08091 -0.07627 2.89621 D24 -1.16609 -0.00009 0.00544 -0.08467 -0.07922 -1.24531 D25 -0.99675 -0.00006 -0.00145 -0.03888 -0.04033 -1.03707 D26 2.13601 0.00017 -0.00078 -0.03082 -0.03159 2.10441 D27 -3.12261 -0.00039 -0.00295 -0.04108 -0.04405 3.11653 D28 0.01015 -0.00016 -0.00228 -0.03301 -0.03531 -0.02516 D29 1.15987 -0.00031 -0.00313 -0.03968 -0.04280 1.11707 D30 -1.99056 -0.00008 -0.00246 -0.03161 -0.03407 -2.02463 D31 3.10247 0.00014 0.00143 0.00605 0.00751 3.10998 D32 -0.04527 0.00014 0.00201 0.00369 0.00572 -0.03955 D33 0.00638 -0.00022 -0.00149 -0.00672 -0.00822 -0.00183 D34 -3.14136 -0.00021 -0.00091 -0.00908 -0.01001 3.13182 D35 -3.09818 -0.00015 -0.00154 -0.00682 -0.00834 -3.10652 D36 0.06522 -0.00012 0.00008 -0.01597 -0.01587 0.04935 D37 -0.00231 0.00019 0.00140 0.00609 0.00749 0.00518 D38 -3.12210 0.00022 0.00302 -0.00306 -0.00003 -3.12213 D39 -0.00706 0.00011 0.00070 0.00341 0.00411 -0.00295 D40 3.13019 0.00009 0.00065 0.00246 0.00310 3.13330 D41 3.14070 0.00011 0.00012 0.00577 0.00590 -3.13658 D42 -0.00523 0.00009 0.00007 0.00483 0.00490 -0.00033 D43 0.00352 0.00003 0.00022 0.00069 0.00091 0.00443 D44 -3.14001 -0.00009 -0.00048 -0.00213 -0.00261 3.14057 D45 -3.13371 0.00005 0.00027 0.00164 0.00191 -3.13180 D46 0.00594 -0.00007 -0.00043 -0.00118 -0.00161 0.00434 D47 0.00051 -0.00005 -0.00032 -0.00130 -0.00162 -0.00111 D48 3.13877 -0.00015 -0.00116 -0.00238 -0.00353 3.13524 D49 -3.13915 0.00006 0.00039 0.00152 0.00190 -3.13724 D50 -0.00088 -0.00004 -0.00046 0.00044 -0.00001 -0.00089 D51 -0.00109 -0.00006 -0.00051 -0.00216 -0.00266 -0.00375 D52 3.11879 -0.00010 -0.00210 0.00686 0.00478 3.12356 D53 -3.13937 0.00004 0.00033 -0.00108 -0.00076 -3.14013 D54 -0.01950 0.00000 -0.00126 0.00793 0.00668 -0.01281 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.230973 0.001800 NO RMS Displacement 0.048338 0.001200 NO Predicted change in Energy=-2.275163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210022 -0.061377 -0.034532 2 6 0 -0.061570 -0.030615 1.476076 3 7 0 1.234286 0.111947 2.245738 4 1 0 1.032955 0.289009 3.234415 5 1 0 1.731756 -0.785861 2.233923 6 1 0 1.842170 0.854289 1.879063 7 6 0 -0.768768 -1.327287 1.999517 8 8 0 -1.875595 -1.569533 1.476108 9 8 0 -0.130025 -1.959705 2.881550 10 1 0 -0.657881 0.849397 1.730981 11 6 0 0.848977 1.205136 -0.564259 12 6 0 0.074921 2.354192 -0.791410 13 6 0 0.664313 3.534940 -1.243658 14 6 0 2.042664 3.589326 -1.474237 15 6 0 2.824001 2.453877 -1.254294 16 6 0 2.229912 1.270235 -0.804670 17 1 0 2.844500 0.385107 -0.652097 18 1 0 3.894898 2.483832 -1.436037 19 1 0 2.501506 4.508646 -1.827362 20 1 0 0.047044 4.411553 -1.420999 21 1 0 -0.998555 2.318874 -0.618986 22 1 0 -0.765534 -0.237199 -0.497743 23 1 0 0.835454 -0.931509 -0.270730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535137 0.000000 3 N 2.505751 1.513918 0.000000 4 H 3.389101 2.095687 1.024386 0.000000 5 H 2.826029 2.088241 1.026487 1.626239 0.000000 6 H 2.676602 2.137682 1.027155 1.676708 1.681728 7 C 2.588033 1.566996 2.478759 2.717277 2.569185 8 O 2.984354 2.378855 3.618157 3.873691 3.768475 9 O 3.496115 2.387767 2.560731 2.556121 2.294245 10 H 2.167903 1.093153 2.095018 2.330939 2.938943 11 C 1.514242 2.553261 3.039673 3.911913 3.545870 12 C 2.534973 3.293543 3.949185 4.624941 4.664512 13 C 3.821237 4.542801 4.921141 5.543023 5.648214 14 C 4.331161 5.122121 5.155954 5.838065 5.743638 15 C 3.827166 4.685524 4.501339 5.295564 4.884317 16 C 2.538948 3.484954 3.411436 4.325473 3.702531 17 H 2.742482 3.625905 3.326388 4.289045 3.307337 18 H 4.692612 5.518739 5.124467 5.900939 5.370166 19 H 5.417587 6.171463 6.125925 6.751560 6.717020 20 H 4.685718 5.304498 5.774176 6.296052 6.573418 21 H 2.732734 3.284406 4.250029 4.805838 5.023253 22 H 1.094160 2.105754 3.412897 4.176177 3.741589 23 H 1.097308 2.160461 2.753267 3.716815 2.664180 6 7 8 9 10 6 H 0.000000 7 C 3.404524 0.000000 8 O 4.456351 1.248080 0.000000 9 O 3.579539 1.259336 2.274756 0.000000 10 H 2.504438 2.195988 2.720112 3.081152 0.000000 11 C 2.660705 3.950091 4.391489 4.779986 2.768627 12 C 3.536143 4.696208 4.933738 5.669422 3.027187 13 C 4.280727 6.017737 6.316953 6.916606 4.220049 14 C 4.331887 6.644110 7.118365 7.381410 5.007352 15 C 3.652478 6.147558 6.762331 6.731358 4.858983 16 C 2.743315 4.858258 5.488298 5.439673 3.866003 17 H 2.762530 4.797818 5.534363 5.180020 4.261608 18 H 4.225990 6.933790 7.629478 7.388274 5.781797 19 H 5.246583 7.706998 8.186342 8.422493 6.002802 20 H 5.173685 6.730510 6.918320 7.690007 4.808414 21 H 4.056473 4.494869 4.503147 5.595922 2.792448 22 H 3.693328 2.724814 2.627439 3.845845 2.481832 23 H 2.970550 2.807881 3.287599 3.453435 3.067332 11 12 13 14 15 11 C 0.000000 12 C 1.403955 0.000000 13 C 2.433858 1.395018 0.000000 14 C 2.817323 2.421533 1.398563 0.000000 15 C 2.436436 2.789558 2.415173 1.395746 0.000000 16 C 1.403217 2.412286 2.787956 2.421067 1.398610 17 H 2.159231 3.401069 3.876159 3.403803 2.154732 18 H 3.416532 3.876154 3.402722 2.157393 1.086623 19 H 3.903775 3.406345 2.159652 1.086454 2.157426 20 H 3.414411 2.151719 1.086702 2.159025 3.401731 21 H 2.157957 1.087808 2.152709 3.405072 3.877340 22 H 2.165964 2.740056 4.102423 4.845803 4.549617 23 H 2.156756 3.412528 4.574389 4.831535 4.047536 16 17 18 19 20 16 C 0.000000 17 H 1.088324 0.000000 18 H 2.154906 2.474377 0.000000 19 H 3.406900 4.301449 2.488885 0.000000 20 H 3.874616 4.962785 4.303755 2.489768 0.000000 21 H 3.399576 4.302281 4.963936 4.301825 2.473015 22 H 3.367381 3.666529 5.477593 5.913077 4.808698 23 H 2.660316 2.432115 4.731034 5.898654 5.522048 21 22 23 21 H 0.000000 22 H 2.569534 0.000000 23 H 3.748314 1.759763 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.469058 -0.364054 0.801231 2 6 0 -1.417540 -0.066681 -0.368640 3 7 0 -1.250587 1.363160 -0.837285 4 1 0 -1.767327 1.504707 -1.710390 5 1 0 -1.697757 1.992179 -0.160491 6 1 0 -0.268313 1.632485 -0.970134 7 6 0 -2.928167 -0.257379 0.001655 8 8 0 -3.234395 -1.405524 0.383352 9 8 0 -3.640610 0.772291 -0.133009 10 1 0 -1.160888 -0.693383 -1.226752 11 6 0 0.996827 -0.231607 0.445469 12 6 0 1.654337 -1.249830 -0.263043 13 6 0 2.994683 -1.116913 -0.626199 14 6 0 3.702835 0.041204 -0.289653 15 6 0 3.062104 1.060676 0.416213 16 6 0 1.719343 0.923116 0.782520 17 1 0 1.232822 1.715959 1.347450 18 1 0 3.604909 1.961998 0.687745 19 1 0 4.746974 0.144277 -0.571669 20 1 0 3.488198 -1.919502 -1.167692 21 1 0 1.111994 -2.155811 -0.524558 22 1 0 -0.710698 -1.384314 1.114066 23 1 0 -0.717950 0.293949 1.643353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4275488 0.4558884 0.4179450 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3945403213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006600 0.000040 0.002319 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1317 214. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-07 for 1443 1338. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 566. Iteration 2 A*A^-1 deviation from orthogonality is 9.17D-15 for 1762 509. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 982. Iteration 2 A^-1*A deviation from orthogonality is 6.48D-16 for 1778 468. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00680 SCF Done: E(RB3LYP) = -554.794831852 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000281638 -0.000455471 0.000316683 2 6 -0.000132568 -0.001004606 0.000583799 3 7 0.000498857 0.000788532 0.000638648 4 1 0.000930902 0.000653351 -0.001065151 5 1 -0.001732437 -0.000893197 0.000304252 6 1 -0.000684352 0.000168553 0.000478043 7 6 -0.000354002 -0.000427464 0.001364569 8 8 0.000281349 0.000481489 -0.000632342 9 8 0.000617366 0.000263942 -0.001214604 10 1 -0.000098383 -0.000250374 0.000033853 11 6 0.000444427 0.000213091 -0.000799304 12 6 0.000144633 0.000233095 -0.000180229 13 6 -0.000090953 -0.000269162 0.000017226 14 6 0.000108621 -0.000374008 0.000020188 15 6 -0.000200604 0.000206252 0.000057895 16 6 -0.000138813 0.000273960 0.000182295 17 1 -0.000023056 0.000121567 -0.000204682 18 1 -0.000036484 -0.000029338 -0.000052599 19 1 -0.000016051 -0.000002409 0.000010524 20 1 0.000078743 0.000044896 0.000045962 21 1 0.000057227 0.000073333 0.000050969 22 1 0.000084577 0.000275317 0.000160649 23 1 -0.000020635 -0.000091352 -0.000116643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732437 RMS 0.000490641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969276 RMS 0.000423089 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.36D-04 DEPred=-2.28D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 6.0000D-01 9.1664D-01 Trust test= 1.48D+00 RLast= 3.06D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00239 0.00245 0.00418 0.01266 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01776 0.01883 0.04202 0.04545 Eigenvalues --- 0.04896 0.05127 0.05311 0.05589 0.05976 Eigenvalues --- 0.08506 0.09274 0.12856 0.14718 0.15681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16095 0.16966 0.19238 0.21982 0.21999 Eigenvalues --- 0.23239 0.23692 0.24346 0.26226 0.26646 Eigenvalues --- 0.28451 0.30198 0.30512 0.34744 0.34786 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34882 0.36590 0.37135 0.38013 0.38296 Eigenvalues --- 0.39132 0.41491 0.41653 0.41787 0.43233 Eigenvalues --- 0.45099 0.60748 0.85792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.08423332D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.84113 -1.84113 Iteration 1 RMS(Cart)= 0.19142862 RMS(Int)= 0.29888282 Iteration 2 RMS(Cart)= 0.14520346 RMS(Int)= 0.22069000 Iteration 3 RMS(Cart)= 0.14475756 RMS(Int)= 0.14953181 Iteration 4 RMS(Cart)= 0.07981923 RMS(Int)= 0.09199098 Iteration 5 RMS(Cart)= 0.05956216 RMS(Int)= 0.03643008 Iteration 6 RMS(Cart)= 0.03865173 RMS(Int)= 0.00252932 Iteration 7 RMS(Cart)= 0.00247771 RMS(Int)= 0.00075816 Iteration 8 RMS(Cart)= 0.00000654 RMS(Int)= 0.00075814 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90099 0.00060 -0.00021 0.00052 0.00031 2.90130 R2 2.86150 0.00084 0.00552 0.02351 0.02903 2.89054 R3 2.06766 -0.00019 0.00101 0.00489 0.00590 2.07356 R4 2.07361 0.00008 -0.00140 -0.00456 -0.00596 2.06766 R5 2.86089 -0.00058 0.00765 0.02973 0.03738 2.89826 R6 2.96119 -0.00067 -0.00101 -0.00522 -0.00622 2.95497 R7 2.06576 -0.00014 -0.00241 -0.01012 -0.01252 2.05324 R8 1.93581 -0.00110 -0.00195 -0.01404 -0.01599 1.91982 R9 1.93978 -0.00006 0.00124 0.00699 0.00823 1.94801 R10 1.94104 -0.00045 0.00528 0.01711 0.02239 1.96343 R11 2.35853 -0.00008 -0.00791 -0.03101 -0.03892 2.31961 R12 2.37980 -0.00066 0.00160 0.00533 0.00693 2.38673 R13 2.65309 0.00007 0.00131 0.00614 0.00765 2.66074 R14 2.65170 -0.00016 0.00061 0.00048 0.00139 2.65308 R15 2.63620 -0.00029 -0.00108 -0.00784 -0.00905 2.62716 R16 2.05566 -0.00005 0.00004 0.00016 0.00020 2.05586 R17 2.64290 -0.00016 0.00139 0.00504 0.00612 2.64902 R18 2.05357 -0.00001 -0.00007 -0.00055 -0.00063 2.05294 R19 2.63758 -0.00045 -0.00183 -0.01127 -0.01330 2.62428 R20 2.05310 -0.00001 -0.00014 -0.00080 -0.00094 2.05216 R21 2.64299 -0.00017 0.00171 0.00617 0.00799 2.65098 R22 2.05342 -0.00003 -0.00007 -0.00058 -0.00064 2.05277 R23 2.05663 -0.00014 -0.00118 -0.00569 -0.00687 2.04976 A1 1.98464 0.00133 -0.00864 -0.02497 -0.03527 1.94937 A2 1.83596 -0.00059 0.01477 0.05326 0.06779 1.90375 A3 1.90555 -0.00019 -0.00293 -0.00964 -0.01537 1.89018 A4 1.94177 -0.00043 0.00815 0.03197 0.04029 1.98207 A5 1.92563 -0.00040 -0.01078 -0.04395 -0.05645 1.86918 A6 1.86464 0.00022 0.00114 -0.00145 0.00038 1.86503 A7 1.92914 0.00047 -0.00343 -0.01649 -0.02038 1.90876 A8 1.97356 -0.00058 0.00138 0.00007 0.00136 1.97492 A9 1.91994 0.00004 0.00120 0.01561 0.01650 1.93644 A10 1.86963 -0.00004 0.01491 0.03961 0.05473 1.92435 A11 1.84686 -0.00019 -0.00479 -0.01551 -0.01985 1.82700 A12 1.91991 0.00033 -0.00944 -0.02421 -0.03331 1.88661 A13 1.91635 0.00111 0.00896 0.05827 0.06831 1.98465 A14 1.90352 -0.00197 -0.01351 -0.08880 -0.10206 1.80145 A15 1.97484 0.00003 -0.00335 -0.01018 -0.01413 1.96071 A16 1.83127 0.00021 0.00940 0.03606 0.04772 1.87899 A17 1.91339 -0.00074 -0.00582 -0.04094 -0.04646 1.86693 A18 1.91899 0.00139 0.00529 0.04917 0.05273 1.97171 A19 2.00507 -0.00067 0.01658 0.04795 0.06449 2.06957 A20 2.00491 -0.00049 0.00678 0.02067 0.02741 2.03232 A21 2.27320 0.00115 -0.02328 -0.06862 -0.09193 2.18127 A22 2.10424 -0.00008 0.00116 0.00670 0.00509 2.10933 A23 2.11064 0.00029 -0.00246 -0.01158 -0.01657 2.09407 A24 2.06792 -0.00021 0.00227 0.00733 0.00806 2.07598 A25 2.10859 0.00005 -0.00229 -0.00893 -0.01085 2.09774 A26 2.08502 0.00003 0.00145 0.00653 0.00774 2.09276 A27 2.08955 -0.00008 0.00081 0.00232 0.00288 2.09242 A28 2.09758 0.00001 0.00055 0.00263 0.00302 2.10060 A29 2.08942 0.00006 0.00028 0.00158 0.00193 2.09135 A30 2.09617 -0.00008 -0.00084 -0.00423 -0.00500 2.09117 A31 2.08759 0.00002 0.00159 0.00651 0.00780 2.09539 A32 2.09754 -0.00003 -0.00137 -0.00614 -0.00747 2.09006 A33 2.09805 0.00001 -0.00025 -0.00046 -0.00068 2.09737 A34 2.09595 0.00002 -0.00101 -0.00444 -0.00529 2.09065 A35 2.09776 0.00000 -0.00061 -0.00206 -0.00280 2.09496 A36 2.08946 -0.00002 0.00161 0.00643 0.00789 2.09735 A37 2.10873 0.00011 -0.00111 -0.00320 -0.00424 2.10450 A38 2.08747 0.00005 -0.00560 -0.02622 -0.03270 2.05478 A39 2.08689 -0.00016 0.00692 0.03004 0.03593 2.12282 D1 -1.08132 -0.00017 0.03608 0.16917 0.20498 -0.87634 D2 3.10600 -0.00006 0.01848 0.13004 0.14834 -3.02884 D3 0.95187 -0.00010 0.02889 0.14980 0.17844 1.13031 D4 3.07299 -0.00002 0.02092 0.10765 0.12853 -3.08166 D5 0.97712 0.00009 0.00333 0.06852 0.07190 1.04902 D6 -1.17701 0.00005 0.01374 0.08828 0.10199 -1.07502 D7 1.07730 0.00011 0.01350 0.08683 0.10054 1.17784 D8 -1.01857 0.00022 -0.00410 0.04770 0.04390 -0.97467 D9 3.11049 0.00018 0.00632 0.06746 0.07399 -3.09871 D10 -1.36744 0.00027 0.09431 0.45827 0.55368 -0.81376 D11 1.74364 0.00030 0.12409 0.55399 0.67875 2.42239 D12 0.70169 0.00011 0.11323 0.53257 0.64638 1.34807 D13 -2.47041 0.00014 0.14302 0.62830 0.77145 -1.69896 D14 2.76808 -0.00015 0.11290 0.52272 0.63460 -2.88051 D15 -0.40403 -0.00011 0.14269 0.61845 0.75967 0.35564 D16 2.97661 -0.00004 -0.15233 -0.99228 -1.14392 1.83269 D17 -1.30893 -0.00028 -0.14366 -0.96665 -1.11130 -2.42023 D18 0.83273 0.00008 -0.14909 -0.97525 -1.12367 -0.29093 D19 -1.14942 -0.00050 -0.14303 -0.97648 -1.11892 -2.26834 D20 0.84822 -0.00074 -0.13436 -0.95085 -1.08631 -0.23808 D21 2.98989 -0.00037 -0.13979 -0.95945 -1.09867 1.89122 D22 0.89857 -0.00023 -0.14910 -0.99304 -1.14172 -0.24315 D23 2.89621 -0.00047 -0.14043 -0.96742 -1.10910 1.78711 D24 -1.24531 -0.00011 -0.14586 -0.97602 -1.12146 -2.36678 D25 -1.03707 0.00033 -0.07425 -0.57253 -0.64657 -1.68365 D26 2.10441 -0.00062 -0.05816 -0.58111 -0.63907 1.46534 D27 3.11653 0.00013 -0.08110 -0.57939 -0.66087 2.45566 D28 -0.02516 -0.00082 -0.06501 -0.58797 -0.65337 -0.67854 D29 1.11707 0.00021 -0.07880 -0.57032 -0.64893 0.46814 D30 -2.02463 -0.00074 -0.06272 -0.57890 -0.64143 -2.66606 D31 3.10998 0.00005 0.01382 0.04908 0.06428 -3.10893 D32 -0.03955 0.00009 0.01052 0.03609 0.04755 0.00799 D33 -0.00183 0.00001 -0.01513 -0.04401 -0.05909 -0.06092 D34 3.13182 0.00005 -0.01842 -0.05701 -0.07582 3.05600 D35 -3.10652 -0.00007 -0.01536 -0.05854 -0.07358 3.10309 D36 0.04935 0.00006 -0.02921 -0.10954 -0.13722 -0.08786 D37 0.00518 -0.00004 0.01379 0.03524 0.04906 0.05424 D38 -3.12213 0.00010 -0.00006 -0.01577 -0.01458 -3.13671 D39 -0.00295 0.00003 0.00756 0.02731 0.03484 0.03189 D40 3.13330 0.00004 0.00572 0.02270 0.02822 -3.12166 D41 -3.13658 -0.00001 0.01087 0.04032 0.05154 -3.08504 D42 -0.00033 0.00000 0.00902 0.03571 0.04493 0.04460 D43 0.00443 -0.00003 0.00167 -0.00087 0.00052 0.00495 D44 3.14057 -0.00002 -0.00481 -0.01836 -0.02312 3.11744 D45 -3.13180 -0.00005 0.00352 0.00375 0.00711 -3.12469 D46 0.00434 -0.00004 -0.00296 -0.01374 -0.01653 -0.01219 D47 -0.00111 0.00000 -0.00298 -0.00781 -0.01069 -0.01180 D48 3.13524 -0.00005 -0.00650 -0.02182 -0.02774 3.10750 D49 -3.13724 -0.00001 0.00350 0.00970 0.01307 -3.12417 D50 -0.00089 -0.00006 -0.00002 -0.00431 -0.00398 -0.00487 D51 -0.00375 0.00003 -0.00490 -0.00972 -0.01448 -0.01824 D52 3.12356 -0.00010 0.00879 0.04081 0.05110 -3.10852 D53 -3.14013 0.00008 -0.00139 0.00424 0.00263 -3.13750 D54 -0.01281 -0.00005 0.01230 0.05478 0.06821 0.05540 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 2.229547 0.001800 NO RMS Displacement 0.547704 0.001200 NO Predicted change in Energy=-2.205593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404768 -0.194360 -0.064674 2 6 0 -0.192209 -0.110063 1.347296 3 7 0 0.840227 0.505274 2.300007 4 1 0 0.640113 1.468834 2.552214 5 1 0 0.745253 -0.067151 3.152030 6 1 0 1.801175 0.488490 1.905260 7 6 0 -0.676518 -1.492847 1.893665 8 8 0 -1.863371 -1.785370 1.781736 9 8 0 0.202031 -2.224546 2.430270 10 1 0 -1.033974 0.576464 1.372837 11 6 0 1.010254 1.140140 -0.503069 12 6 0 0.305898 2.346137 -0.324375 13 6 0 0.852611 3.546696 -0.763129 14 6 0 2.090595 3.563029 -1.420523 15 6 0 2.775994 2.375809 -1.642450 16 6 0 2.232127 1.162886 -1.194145 17 1 0 2.755841 0.221992 -1.324495 18 1 0 3.719988 2.385298 -2.179846 19 1 0 2.497982 4.503648 -1.779100 20 1 0 0.312396 4.475966 -0.605568 21 1 0 -0.678997 2.335733 0.137616 22 1 0 -0.357910 -0.577635 -0.754202 23 1 0 1.217177 -0.927151 -0.050997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535299 0.000000 3 N 2.504162 1.533696 0.000000 4 H 3.109615 2.153486 1.015924 0.000000 5 H 3.237174 2.034144 1.030842 1.652297 0.000000 6 H 2.509358 2.154801 1.039003 1.651571 1.725729 7 C 2.586569 1.563703 2.541283 3.307380 2.374347 8 O 3.329414 2.405863 3.581215 4.177429 3.410997 9 O 3.222964 2.408173 2.806453 3.721269 2.338884 10 H 2.174991 1.086527 2.092210 2.233791 2.597194 11 C 1.529606 2.536291 2.879096 3.095125 3.858435 12 C 2.555650 3.012559 3.249871 3.025909 4.254690 13 C 3.831959 4.349417 4.316619 3.918439 5.329155 14 C 4.335703 5.134552 4.975503 4.719342 5.991360 15 C 3.836387 4.891663 4.773789 4.793725 5.751435 16 C 2.541075 3.735870 3.818237 4.082073 4.755315 17 H 2.699638 3.992458 4.109360 4.589095 4.915826 18 H 4.703113 5.828622 5.647706 5.719958 6.579700 19 H 5.421447 6.188522 5.947626 5.605538 6.948404 20 H 4.702451 5.009986 4.948470 4.372851 5.911583 21 H 2.759862 2.771679 3.214740 2.884761 4.109626 22 H 1.097281 2.159252 3.454912 4.014532 4.090991 23 H 1.094156 2.146910 2.778696 3.584753 3.349880 6 7 8 9 10 6 H 0.000000 7 C 3.172506 0.000000 8 O 4.314463 1.227485 0.000000 9 O 3.192719 1.263002 2.208926 0.000000 10 H 2.886050 2.163582 2.536407 3.239063 0.000000 11 C 2.617299 3.939817 4.694323 4.536387 2.831187 12 C 3.264656 4.541216 5.119647 5.337602 2.794195 13 C 4.168058 5.898626 6.502602 6.627842 4.116289 14 C 4.538435 6.648507 7.381984 7.203562 5.146393 15 C 4.135033 6.276181 7.110849 6.661501 5.181260 16 C 3.201069 5.004768 5.858429 5.360258 4.195319 17 H 3.378421 5.007825 5.917372 5.158076 4.665185 18 H 4.895694 7.138821 8.016390 7.408093 6.204320 19 H 5.493774 7.715220 8.441132 8.261887 6.150788 20 H 4.941729 6.546056 7.045389 7.356993 4.575249 21 H 3.562039 4.212095 4.592316 5.179634 2.178716 22 H 3.587618 2.819632 3.186851 3.628596 2.512629 23 H 2.484358 2.772689 3.685815 2.978329 3.058732 11 12 13 14 15 11 C 0.000000 12 C 1.408005 0.000000 13 C 2.425695 1.390231 0.000000 14 C 2.807001 2.422295 1.401799 0.000000 15 C 2.437808 2.799924 2.417352 1.388710 0.000000 16 C 1.403951 2.422176 2.787722 2.414947 1.402837 17 H 2.136542 3.393295 3.871831 3.407977 2.177253 18 H 3.421207 3.885912 3.402615 2.149080 1.086282 19 H 3.892914 3.402398 2.157592 1.085958 2.150271 20 H 3.409582 2.148321 1.086370 2.158610 3.399280 21 H 2.166446 1.087917 2.150255 3.406566 3.886799 22 H 2.210360 3.028834 4.298319 4.856363 4.396950 23 H 2.126235 3.408750 4.544815 4.774953 3.983990 16 17 18 19 20 16 C 0.000000 17 H 1.084689 0.000000 18 H 2.163244 2.518153 0.000000 19 H 3.401991 4.313437 2.478166 0.000000 20 H 3.874053 4.958183 4.296618 2.480873 0.000000 21 H 3.409369 4.289963 4.972339 4.297308 2.473010 22 H 3.151389 3.264978 5.238385 5.918274 5.100027 23 H 2.589433 2.304303 4.665659 5.841265 5.506346 21 22 23 21 H 0.000000 22 H 3.063682 0.000000 23 H 3.778552 1.759988 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.481534 0.499897 0.760905 2 6 0 -1.438666 -0.377835 -0.058014 3 7 0 -1.084609 -0.265106 -1.546019 4 1 0 -0.603419 -1.080496 -1.914391 5 1 0 -2.006485 -0.212505 -2.004289 6 1 0 -0.483920 0.558299 -1.747772 7 6 0 -2.944548 -0.022693 0.168619 8 8 0 -3.586906 -0.680250 0.982077 9 8 0 -3.407673 0.929402 -0.520006 10 1 0 -1.300516 -1.429157 0.179007 11 6 0 0.980241 0.234008 0.397297 12 6 0 1.469789 -1.081758 0.289681 13 6 0 2.809923 -1.307320 -0.003418 14 6 0 3.692792 -0.229289 -0.156490 15 6 0 3.232716 1.072763 -0.009832 16 6 0 1.879533 1.305480 0.277728 17 1 0 1.481977 2.310601 0.368454 18 1 0 3.923508 1.906546 -0.097128 19 1 0 4.742206 -0.417309 -0.363090 20 1 0 3.177319 -2.324777 -0.103421 21 1 0 0.802645 -1.924265 0.458979 22 1 0 -0.698957 0.368363 1.828356 23 1 0 -0.686946 1.547709 0.522004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5121194 0.4429796 0.4271267 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7424545877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.930959 0.364501 0.007208 0.020035 Ang= 42.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9774075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1324. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1767 252. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-13 for 1165 1124. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00656 SCF Done: E(RB3LYP) = -554.778747548 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.010531908 0.007191352 0.007498191 2 6 -0.008769463 0.002933082 -0.007443724 3 7 -0.001004438 -0.015380996 -0.001454117 4 1 -0.002783224 0.006747216 -0.001640332 5 1 0.015372098 -0.001346381 -0.001292441 6 1 -0.008973620 -0.004821694 0.010417120 7 6 0.024010959 -0.016710032 0.017421147 8 8 -0.033316306 0.008599564 -0.015902164 9 8 0.016233154 0.013982087 0.000788666 10 1 -0.002744650 0.001050574 -0.000899965 11 6 -0.010053684 -0.001806156 -0.013300954 12 6 0.002646455 -0.004206139 -0.000554536 13 6 0.002399152 0.003531635 -0.001877180 14 6 -0.004954693 0.004604725 0.000572008 15 6 -0.000097990 -0.008400463 -0.000798716 16 6 -0.001723076 0.004072739 0.008641742 17 1 0.002977014 0.000050227 -0.003324514 18 1 0.000662728 -0.000667256 0.000767375 19 1 0.000652659 0.000443420 0.000638611 20 1 -0.000275893 0.000172334 -0.000331947 21 1 0.001211746 0.001381404 0.000545635 22 1 -0.000672589 0.003514763 0.001112766 23 1 -0.001328245 -0.004936007 0.000417330 ------------------------------------------------------------------- Cartesian Forces: Max 0.033316306 RMS 0.008322179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032424762 RMS 0.005995337 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.61D-02 DEPred=-2.21D-03 R=-7.29D+00 Trust test=-7.29D+00 RLast= 4.10D+00 DXMaxT set to 3.00D-01 ITU= -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89716. Iteration 1 RMS(Cart)= 0.18118471 RMS(Int)= 0.25854075 Iteration 2 RMS(Cart)= 0.14130017 RMS(Int)= 0.18050520 Iteration 3 RMS(Cart)= 0.14110773 RMS(Int)= 0.11342313 Iteration 4 RMS(Cart)= 0.05937461 RMS(Int)= 0.05750023 Iteration 5 RMS(Cart)= 0.05862650 RMS(Int)= 0.00578165 Iteration 6 RMS(Cart)= 0.00591888 RMS(Int)= 0.00007985 Iteration 7 RMS(Cart)= 0.00004588 RMS(Int)= 0.00006823 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 0.00050 -0.00028 0.00000 -0.00028 2.90102 R2 2.89054 -0.00072 -0.02605 0.00000 -0.02605 2.86449 R3 2.07356 -0.00146 -0.00529 0.00000 -0.00529 2.06827 R4 2.06766 0.00232 0.00534 0.00000 0.00534 2.07300 R5 2.89826 -0.00045 -0.03353 0.00000 -0.03353 2.86473 R6 2.95497 -0.00654 0.00558 0.00000 0.00558 2.96055 R7 2.05324 0.00277 0.01123 0.00000 0.01123 2.06447 R8 1.91982 0.00654 0.01435 0.00000 0.01435 1.93416 R9 1.94801 -0.00174 -0.00738 0.00000 -0.00738 1.94063 R10 1.96343 -0.01218 -0.02009 0.00000 -0.02009 1.94334 R11 2.31961 0.03162 0.03492 0.00000 0.03492 2.35453 R12 2.38673 0.00352 -0.00621 0.00000 -0.00621 2.38051 R13 2.66074 -0.00061 -0.00687 0.00000 -0.00688 2.65386 R14 2.65308 -0.00223 -0.00124 0.00000 -0.00127 2.65181 R15 2.62716 0.00356 0.00812 0.00000 0.00813 2.63528 R16 2.05586 -0.00088 -0.00018 0.00000 -0.00018 2.05568 R17 2.64902 -0.00311 -0.00549 0.00000 -0.00546 2.64356 R18 2.05294 0.00023 0.00056 0.00000 0.00056 2.05350 R19 2.62428 0.00467 0.01193 0.00000 0.01195 2.63623 R20 2.05216 0.00042 0.00084 0.00000 0.00084 2.05300 R21 2.65098 -0.00413 -0.00717 0.00000 -0.00718 2.64380 R22 2.05277 0.00019 0.00058 0.00000 0.00058 2.05335 R23 2.04976 0.00180 0.00616 0.00000 0.00616 2.05593 A1 1.94937 0.01588 0.03164 0.00000 0.03180 1.98118 A2 1.90375 -0.00479 -0.06082 0.00000 -0.06080 1.84294 A3 1.89018 -0.00608 0.01379 0.00000 0.01404 1.90422 A4 1.98207 -0.00782 -0.03615 0.00000 -0.03617 1.94590 A5 1.86918 0.00009 0.05065 0.00000 0.05080 1.91998 A6 1.86503 0.00216 -0.00034 0.00000 -0.00041 1.86462 A7 1.90876 0.00404 0.01828 0.00000 0.01832 1.92708 A8 1.97492 0.00207 -0.00122 0.00000 -0.00121 1.97371 A9 1.93644 -0.00229 -0.01480 0.00000 -0.01478 1.92167 A10 1.92435 -0.01004 -0.04910 0.00000 -0.04912 1.87523 A11 1.82700 0.00423 0.01781 0.00000 0.01777 1.84478 A12 1.88661 0.00197 0.02988 0.00000 0.02985 1.91646 A13 1.98465 -0.00510 -0.06128 0.00000 -0.06139 1.92326 A14 1.80145 0.01275 0.09157 0.00000 0.09155 1.89301 A15 1.96071 0.00213 0.01268 0.00000 0.01274 1.97345 A16 1.87899 0.00026 -0.04281 0.00000 -0.04302 1.83597 A17 1.86693 0.00124 0.04169 0.00000 0.04166 1.90858 A18 1.97171 -0.01180 -0.04731 0.00000 -0.04715 1.92456 A19 2.06957 -0.01505 -0.05786 0.00000 -0.05786 2.01171 A20 2.03232 -0.01737 -0.02459 0.00000 -0.02459 2.00773 A21 2.18127 0.03242 0.08248 0.00000 0.08248 2.26375 A22 2.10933 0.00506 -0.00457 0.00000 -0.00433 2.10500 A23 2.09407 -0.00284 0.01486 0.00000 0.01510 2.10918 A24 2.07598 -0.00209 -0.00723 0.00000 -0.00710 2.06888 A25 2.09774 0.00199 0.00974 0.00000 0.00971 2.10745 A26 2.09276 0.00028 -0.00694 0.00000 -0.00692 2.08583 A27 2.09242 -0.00227 -0.00258 0.00000 -0.00256 2.08986 A28 2.10060 -0.00106 -0.00271 0.00000 -0.00270 2.09790 A29 2.09135 0.00057 -0.00173 0.00000 -0.00174 2.08962 A30 2.09117 0.00049 0.00449 0.00000 0.00448 2.09565 A31 2.09539 -0.00176 -0.00700 0.00000 -0.00697 2.08842 A32 2.09006 0.00098 0.00671 0.00000 0.00670 2.09677 A33 2.09737 0.00080 0.00061 0.00000 0.00061 2.09798 A34 2.09065 0.00116 0.00475 0.00000 0.00473 2.09539 A35 2.09496 0.00022 0.00251 0.00000 0.00252 2.09749 A36 2.09735 -0.00138 -0.00708 0.00000 -0.00706 2.09029 A37 2.10450 0.00181 0.00380 0.00000 0.00379 2.10829 A38 2.05478 0.00300 0.02933 0.00000 0.02942 2.08420 A39 2.12282 -0.00477 -0.03223 0.00000 -0.03215 2.09067 D1 -0.87634 -0.00784 -0.18390 0.00000 -0.18388 -1.06022 D2 -3.02884 0.00071 -0.13309 0.00000 -0.13308 3.12127 D3 1.13031 -0.00164 -0.16008 0.00000 -0.16007 0.97024 D4 -3.08166 -0.00559 -0.11532 0.00000 -0.11531 3.08621 D5 1.04902 0.00295 -0.06451 0.00000 -0.06451 0.98451 D6 -1.07502 0.00061 -0.09150 0.00000 -0.09150 -1.16652 D7 1.17784 -0.00227 -0.09020 0.00000 -0.09021 1.08762 D8 -0.97467 0.00628 -0.03939 0.00000 -0.03941 -1.01408 D9 -3.09871 0.00393 -0.06638 0.00000 -0.06640 3.11808 D10 -0.81376 0.00003 -0.49674 0.00000 -0.49683 -1.31059 D11 2.42239 -0.00137 -0.60895 0.00000 -0.60900 1.81339 D12 1.34807 0.00017 -0.57991 0.00000 -0.57995 0.76812 D13 -1.69896 -0.00123 -0.69211 0.00000 -0.69212 -2.39109 D14 -2.88051 -0.00161 -0.56934 0.00000 -0.56925 2.83343 D15 0.35564 -0.00301 -0.68154 0.00000 -0.68142 -0.32578 D16 1.83269 -0.00034 1.02628 0.00000 1.02622 2.85891 D17 -2.42023 0.00526 0.99701 0.00000 0.99710 -1.42313 D18 -0.29093 0.00022 1.00810 0.00000 1.00805 0.71711 D19 -2.26834 -0.00180 1.00385 0.00000 1.00380 -1.26454 D20 -0.23808 0.00380 0.97459 0.00000 0.97468 0.73660 D21 1.89122 -0.00125 0.98568 0.00000 0.98563 2.87685 D22 -0.24315 -0.00197 1.02430 0.00000 1.02426 0.78111 D23 1.78711 0.00363 0.99504 0.00000 0.99515 2.78226 D24 -2.36678 -0.00141 1.00613 0.00000 1.00610 -1.36068 D25 -1.68365 0.00265 0.58008 0.00000 0.58006 -1.10359 D26 1.46534 0.00229 0.57335 0.00000 0.57333 2.03867 D27 2.45566 0.00342 0.59291 0.00000 0.59294 3.04860 D28 -0.67854 0.00305 0.58618 0.00000 0.58621 -0.09232 D29 0.46814 0.00255 0.58219 0.00000 0.58218 1.05032 D30 -2.66606 0.00218 0.57546 0.00000 0.57545 -2.09061 D31 -3.10893 -0.00029 -0.05766 0.00000 -0.05779 3.11647 D32 0.00799 -0.00013 -0.04266 0.00000 -0.04275 -0.03475 D33 -0.06092 0.00105 0.05301 0.00000 0.05301 -0.00791 D34 3.05600 0.00121 0.06802 0.00000 0.06806 3.12406 D35 3.10309 0.00066 0.06601 0.00000 0.06598 -3.11412 D36 -0.08786 0.00142 0.12311 0.00000 0.12297 0.03511 D37 0.05424 -0.00110 -0.04402 0.00000 -0.04403 0.01022 D38 -3.13671 -0.00034 0.01308 0.00000 0.01296 -3.12374 D39 0.03189 -0.00042 -0.03126 0.00000 -0.03125 0.00063 D40 -3.12166 -0.00023 -0.02532 0.00000 -0.02530 3.13622 D41 -3.08504 -0.00061 -0.04624 0.00000 -0.04627 -3.13131 D42 0.04460 -0.00042 -0.04030 0.00000 -0.04032 0.00427 D43 0.00495 -0.00013 -0.00046 0.00000 -0.00044 0.00451 D44 3.11744 0.00056 0.02075 0.00000 0.02074 3.13819 D45 -3.12469 -0.00032 -0.00638 0.00000 -0.00637 -3.13106 D46 -0.01219 0.00037 0.01483 0.00000 0.01481 0.00262 D47 -0.01180 0.00009 0.00959 0.00000 0.00958 -0.00222 D48 3.10750 0.00060 0.02489 0.00000 0.02484 3.13234 D49 -3.12417 -0.00060 -0.01173 0.00000 -0.01172 -3.13589 D50 -0.00487 -0.00009 0.00357 0.00000 0.00354 -0.00133 D51 -0.01824 0.00047 0.01299 0.00000 0.01299 -0.00525 D52 -3.10852 -0.00055 -0.04585 0.00000 -0.04599 3.12868 D53 -3.13750 -0.00006 -0.00236 0.00000 -0.00233 -3.13984 D54 0.05540 -0.00108 -0.06120 0.00000 -0.06130 -0.00590 Item Value Threshold Converged? Maximum Force 0.032425 0.000450 NO RMS Force 0.005995 0.000300 NO Maximum Displacement 1.905890 0.001800 NO RMS Displacement 0.494131 0.001200 NO Predicted change in Energy=-2.361113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225077 -0.075782 -0.033646 2 6 0 -0.077377 -0.031203 1.470758 3 7 0 1.201052 0.164746 2.261538 4 1 0 0.983697 0.460281 3.217048 5 1 0 1.665050 -0.746028 2.360495 6 1 0 1.840622 0.845541 1.831399 7 6 0 -0.760626 -1.338329 1.998971 8 8 0 -1.883050 -1.583727 1.516926 9 8 0 -0.091397 -1.983496 2.849129 10 1 0 -0.703684 0.833423 1.702396 11 6 0 0.860934 1.195335 -0.560585 12 6 0 0.091214 2.354627 -0.749806 13 6 0 0.678950 3.534069 -1.206094 14 6 0 2.049568 3.576027 -1.482850 15 6 0 2.825046 2.430081 -1.305218 16 6 0 2.233074 1.247016 -0.849982 17 1 0 2.839688 0.352637 -0.724517 18 1 0 3.888801 2.450817 -1.525826 19 1 0 2.505762 4.494547 -1.841293 20 1 0 0.066723 4.420013 -1.351452 21 1 0 -0.977019 2.327716 -0.546074 22 1 0 -0.734340 -0.275976 -0.520812 23 1 0 0.873688 -0.935064 -0.244147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535154 0.000000 3 N 2.505644 1.515952 0.000000 4 H 3.380811 2.101658 1.023516 0.000000 5 H 2.873093 2.082945 1.026935 1.628836 0.000000 6 H 2.633860 2.139501 1.028373 1.674148 1.686374 7 C 2.587889 1.566658 2.485227 2.785924 2.522979 8 O 3.020327 2.381789 3.622608 3.909811 3.741973 9 O 3.471300 2.389885 2.575001 2.695039 2.203450 10 H 2.168661 1.092472 2.094705 2.297969 2.922099 11 C 1.515822 2.551701 3.023602 3.850440 3.598361 12 C 2.537261 3.263665 3.885294 4.485645 4.665297 13 C 3.822520 4.522027 4.863065 5.394927 5.657931 14 C 4.331821 5.124432 5.135880 5.738728 5.796492 15 C 3.828326 4.710416 4.526681 5.265128 4.987054 16 C 2.539341 3.515375 3.452236 4.326735 3.821262 17 H 2.738071 3.670944 3.411298 4.358007 3.479100 18 H 4.693951 5.556123 5.176315 5.907345 5.501670 19 H 5.418211 6.174520 6.105953 6.646713 6.769449 20 H 4.687628 5.272471 5.696288 6.114860 6.559053 21 H 2.735767 3.231326 4.159942 4.636034 4.987642 22 H 1.094481 2.111366 3.417813 4.179154 3.778882 23 H 1.096984 2.159256 2.755940 3.733492 2.728763 6 7 8 9 10 6 H 0.000000 7 C 3.400568 0.000000 8 O 4.457126 1.245962 0.000000 9 O 3.573782 1.259713 2.268171 0.000000 10 H 2.547604 2.192648 2.695907 3.102406 0.000000 11 C 2.608397 3.949713 4.423651 4.757946 2.774904 12 C 3.464158 4.681808 4.954435 5.639591 2.993195 13 C 4.219483 6.007086 6.338022 6.890703 4.202913 14 C 4.299240 6.646139 7.147531 7.366007 5.024745 15 C 3.649414 6.162436 6.800097 6.726358 4.903773 16 C 2.739527 4.874708 5.527914 5.433488 3.912830 17 H 2.788152 4.820686 5.574749 5.178776 4.321637 18 H 4.247694 6.956938 7.671385 7.392248 5.841943 19 H 5.219801 7.709692 8.214908 8.408943 6.021802 20 H 5.104323 6.713295 6.933549 7.659948 4.773169 21 H 3.973453 4.468105 4.514006 5.558622 2.713529 22 H 3.663486 2.734701 2.679949 3.832167 2.484826 23 H 2.900587 2.804493 3.334928 3.405723 3.066705 11 12 13 14 15 11 C 0.000000 12 C 1.404362 0.000000 13 C 2.432998 1.394531 0.000000 14 C 2.816224 2.421637 1.398910 0.000000 15 C 2.436557 2.790701 2.415439 1.395031 0.000000 16 C 1.403278 2.413380 2.787961 2.420432 1.399040 17 H 2.156960 3.400399 3.875850 3.404351 2.157128 18 H 3.417002 3.877258 3.402765 2.156554 1.086588 19 H 3.902623 3.405971 2.159453 1.086403 2.156696 20 H 3.413911 2.151371 1.086668 2.158993 3.401516 21 H 2.158835 1.087820 2.152474 3.405298 3.878463 22 H 2.170538 2.766595 4.121097 4.849081 4.539522 23 H 2.153810 3.419068 4.575633 4.823591 4.032105 16 17 18 19 20 16 C 0.000000 17 H 1.087950 0.000000 18 H 2.155767 2.478930 0.000000 19 H 3.406393 4.302803 2.487800 0.000000 20 H 3.874591 4.962451 4.303070 2.488857 0.000000 21 H 3.400731 4.301166 4.965004 4.301454 2.473001 22 H 3.351627 3.634601 5.460667 5.916064 4.835698 23 H 2.641295 2.398767 4.711454 5.890264 5.527582 21 22 23 21 H 0.000000 22 H 2.615099 0.000000 23 H 3.763245 1.759743 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.471238 -0.328039 0.818894 2 6 0 -1.419859 -0.093132 -0.365011 3 7 0 -1.230228 1.302510 -0.925667 4 1 0 -1.650388 1.369430 -1.856565 5 1 0 -1.760112 1.961719 -0.343205 6 1 0 -0.242932 1.585779 -0.976208 7 6 0 -2.931130 -0.243398 0.019563 8 8 0 -3.272010 -1.379028 0.402402 9 8 0 -3.619787 0.803929 -0.105878 10 1 0 -1.176305 -0.775691 -1.182501 11 6 0 0.994795 -0.212552 0.451297 12 6 0 1.635215 -1.236815 -0.264930 13 6 0 2.975922 -1.120423 -0.630546 14 6 0 3.702615 0.024042 -0.285487 15 6 0 3.080697 1.046584 0.431267 16 6 0 1.736325 0.926769 0.799534 17 1 0 1.259021 1.721531 1.368894 18 1 0 3.639514 1.935429 0.711177 19 1 0 4.747901 0.112227 -0.568104 20 1 0 3.456351 -1.925314 -1.180259 21 1 0 1.079868 -2.134212 -0.528782 22 1 0 -0.712684 -1.326861 1.195656 23 1 0 -0.714306 0.380982 1.619881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4331984 0.4539069 0.4191881 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.2966421290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010669 0.000215 0.002441 Ang= 1.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934564 -0.355295 -0.006423 -0.017720 Ang= -41.68 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 7.56D-15 for 1478 62. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 5.81D-14 for 1344 1327. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.795330527 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.001503941 -0.000248933 0.000471474 2 6 -0.000440221 0.000062869 0.001400554 3 7 0.000013740 0.001320171 -0.000836141 4 1 0.001226906 0.001129430 -0.000673398 5 1 -0.002309141 -0.002807690 0.000451334 6 1 -0.001426716 -0.000068746 0.001061344 7 6 0.001401266 -0.001758649 0.003813042 8 8 -0.001718549 0.001472877 -0.003022214 9 8 0.002831659 0.000845874 -0.001225082 10 1 -0.000438208 -0.000130050 -0.000355164 11 6 -0.000291049 -0.000481321 -0.002022068 12 6 0.000338497 0.000027494 -0.000026425 13 6 -0.000045476 -0.000082147 -0.000082440 14 6 -0.000189852 -0.000072745 -0.000154502 15 6 -0.000111741 -0.000310166 0.000037323 16 6 -0.000598206 0.000581671 0.001063898 17 1 0.000283188 0.000042310 -0.000411388 18 1 -0.000001725 -0.000084399 0.000059209 19 1 0.000026782 0.000051204 0.000083204 20 1 0.000051499 0.000035066 -0.000015994 21 1 0.000066450 0.000182987 0.000165338 22 1 -0.000004054 0.000676953 0.000335380 23 1 -0.000168989 -0.000384062 -0.000117284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813042 RMS 0.001070228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350289 RMS 0.000921583 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 ITU= 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.38702 0.00015 0.00240 0.00254 0.00580 Eigenvalues --- 0.01278 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01775 0.01785 0.01908 0.04206 Eigenvalues --- 0.04559 0.05110 0.05253 0.05522 0.05919 Eigenvalues --- 0.06827 0.08786 0.09266 0.12891 0.15312 Eigenvalues --- 0.15685 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.16086 0.16526 0.17936 0.20898 0.21982 Eigenvalues --- 0.22003 0.23250 0.24168 0.24551 0.26535 Eigenvalues --- 0.27085 0.28594 0.30405 0.30614 0.34757 Eigenvalues --- 0.34788 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34821 0.34888 0.36606 0.37144 0.38224 Eigenvalues --- 0.38362 0.39712 0.41624 0.41670 0.41787 Eigenvalues --- 0.44053 0.48151 0.78340 RFO step: Lambda=-3.87229116D-01 EMin=-3.87022432D-01 I= 1 Eig= -3.87D-01 Dot1= -5.37D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.37D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.04D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13174278 RMS(Int)= 0.01047381 Iteration 2 RMS(Cart)= 0.01601804 RMS(Int)= 0.00114915 Iteration 3 RMS(Cart)= 0.00027891 RMS(Int)= 0.00112223 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00112223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90102 0.00076 0.00000 0.00940 0.00940 2.91042 R2 2.86449 0.00017 0.00000 -0.06615 -0.06615 2.79834 R3 2.06827 -0.00027 0.00000 -0.00337 -0.00337 2.06490 R4 2.07300 0.00022 0.00000 0.00760 0.00760 2.08060 R5 2.86473 -0.00216 0.00000 -0.12542 -0.12542 2.73931 R6 2.96055 -0.00171 0.00000 -0.04852 -0.04852 2.91204 R7 2.06447 0.00007 0.00000 0.01419 0.01419 2.07866 R8 1.93416 -0.00057 0.00000 0.05143 0.05143 1.98559 R9 1.94063 0.00149 0.00000 0.14300 0.14300 2.08363 R10 1.94334 -0.00138 0.00000 -0.06205 -0.06205 1.88129 R11 2.35453 0.00243 0.00000 0.12525 0.12525 2.47978 R12 2.38051 0.00024 0.00000 0.05966 0.05966 2.44018 R13 2.65386 0.00006 0.00000 0.00064 0.00064 2.65450 R14 2.65181 -0.00047 0.00000 -0.02076 -0.02077 2.63104 R15 2.63528 -0.00010 0.00000 0.01944 0.01945 2.65473 R16 2.05568 -0.00004 0.00000 0.00151 0.00151 2.05719 R17 2.64356 -0.00024 0.00000 -0.00026 -0.00024 2.64331 R18 2.05350 0.00000 0.00000 0.00189 0.00189 2.05540 R19 2.63623 -0.00006 0.00000 0.03529 0.03530 2.67153 R20 2.05300 0.00003 0.00000 0.00384 0.00384 2.05685 R21 2.64380 -0.00038 0.00000 -0.01117 -0.01119 2.63262 R22 2.05335 -0.00002 0.00000 0.00209 0.00209 2.05545 R23 2.05593 0.00007 0.00000 0.02035 0.02035 2.07628 A1 1.98118 0.00204 0.00000 0.05131 0.05143 2.03261 A2 1.84294 -0.00082 0.00000 -0.00750 -0.00724 1.83571 A3 1.90422 -0.00053 0.00000 -0.03738 -0.03787 1.86635 A4 1.94590 -0.00081 0.00000 -0.03506 -0.03486 1.91104 A5 1.91998 -0.00036 0.00000 0.01530 0.01563 1.93561 A6 1.86462 0.00037 0.00000 0.00976 0.00955 1.87417 A7 1.92708 0.00133 0.00000 0.06984 0.06378 1.99086 A8 1.97371 -0.00063 0.00000 -0.02522 -0.02466 1.94905 A9 1.92167 -0.00034 0.00000 -0.02531 -0.02838 1.89329 A10 1.87523 -0.00171 0.00000 -0.16323 -0.16111 1.71413 A11 1.84478 0.00032 0.00000 0.06326 0.06541 1.91019 A12 1.91646 0.00108 0.00000 0.08480 0.08743 2.00389 A13 1.92326 0.00168 0.00000 0.05155 0.05113 1.97439 A14 1.89301 -0.00364 0.00000 -0.20523 -0.20407 1.68893 A15 1.97345 0.00031 0.00000 0.04490 0.04453 2.01798 A16 1.83597 0.00057 0.00000 0.04945 0.05079 1.88676 A17 1.90858 -0.00119 0.00000 -0.04499 -0.04626 1.86232 A18 1.92456 0.00231 0.00000 0.10477 0.10578 2.03034 A19 2.01171 -0.00225 0.00000 -0.11199 -0.11377 1.89794 A20 2.00773 -0.00210 0.00000 -0.12136 -0.12313 1.88460 A21 2.26375 0.00435 0.00000 0.23341 0.23163 2.49537 A22 2.10500 0.00022 0.00000 0.03615 0.03604 2.14104 A23 2.10918 0.00001 0.00000 -0.03777 -0.03783 2.07134 A24 2.06888 -0.00023 0.00000 0.00122 0.00110 2.06998 A25 2.10745 0.00015 0.00000 0.00676 0.00678 2.11422 A26 2.08583 0.00006 0.00000 0.00589 0.00588 2.09171 A27 2.08986 -0.00020 0.00000 -0.01265 -0.01266 2.07721 A28 2.09790 -0.00008 0.00000 -0.00745 -0.00742 2.09048 A29 2.08962 0.00010 0.00000 0.00212 0.00210 2.09172 A30 2.09565 -0.00002 0.00000 0.00536 0.00534 2.10099 A31 2.08842 -0.00010 0.00000 -0.01016 -0.01013 2.07828 A32 2.09677 0.00005 0.00000 0.00656 0.00653 2.10330 A33 2.09798 0.00006 0.00000 0.00365 0.00363 2.10160 A34 2.09539 0.00008 0.00000 0.00528 0.00527 2.10066 A35 2.09749 0.00005 0.00000 0.00642 0.00641 2.10390 A36 2.09029 -0.00014 0.00000 -0.01165 -0.01166 2.07863 A37 2.10829 0.00018 0.00000 0.00443 0.00440 2.11269 A38 2.08420 0.00030 0.00000 0.02378 0.02378 2.10798 A39 2.09067 -0.00048 0.00000 -0.02826 -0.02826 2.06241 D1 -1.06022 -0.00112 0.00000 -0.10244 -0.10244 -1.16265 D2 3.12127 0.00055 0.00000 0.07443 0.07534 -3.08658 D3 0.97024 -0.00014 0.00000 0.00106 0.00085 0.97109 D4 3.08621 -0.00079 0.00000 -0.08463 -0.08480 3.00141 D5 0.98451 0.00088 0.00000 0.09224 0.09298 1.07749 D6 -1.16652 0.00019 0.00000 0.01887 0.01849 -1.14803 D7 1.08762 -0.00056 0.00000 -0.07473 -0.07527 1.01236 D8 -1.01408 0.00112 0.00000 0.10213 0.10251 -0.91157 D9 3.11808 0.00042 0.00000 0.02876 0.02802 -3.13708 D10 -1.31059 0.00030 0.00000 -0.01400 -0.01352 -1.32411 D11 1.81339 0.00010 0.00000 -0.04074 -0.04023 1.77315 D12 0.76812 0.00007 0.00000 -0.01329 -0.01343 0.75469 D13 -2.39109 -0.00013 0.00000 -0.04002 -0.04014 -2.43123 D14 2.83343 -0.00020 0.00000 -0.01325 -0.01363 2.81981 D15 -0.32578 -0.00040 0.00000 -0.03999 -0.04034 -0.36612 D16 2.85891 0.00019 0.00000 0.03669 0.03887 2.89778 D17 -1.42313 -0.00026 0.00000 0.00880 0.01017 -1.41296 D18 0.71711 0.00028 0.00000 0.02492 0.02582 0.74293 D19 -1.26454 -0.00088 0.00000 -0.05808 -0.05725 -1.32179 D20 0.73660 -0.00133 0.00000 -0.08597 -0.08595 0.65065 D21 2.87685 -0.00080 0.00000 -0.06985 -0.07030 2.80655 D22 0.78111 -0.00030 0.00000 -0.00687 -0.00778 0.77333 D23 2.78226 -0.00075 0.00000 -0.03475 -0.03649 2.74577 D24 -1.36068 -0.00021 0.00000 -0.01864 -0.02084 -1.38152 D25 -1.10359 0.00057 0.00000 0.01173 0.01451 -1.08908 D26 2.03867 -0.00116 0.00000 -0.07290 -0.06998 1.96869 D27 3.04860 0.00048 0.00000 0.05409 0.05026 3.09886 D28 -0.09232 -0.00124 0.00000 -0.03055 -0.03423 -0.12655 D29 1.05032 0.00048 0.00000 0.02430 0.02514 1.07546 D30 -2.09061 -0.00124 0.00000 -0.06033 -0.05934 -2.14995 D31 3.11647 -0.00004 0.00000 -0.01141 -0.01186 3.10460 D32 -0.03475 0.00001 0.00000 -0.01165 -0.01204 -0.04679 D33 -0.00791 0.00015 0.00000 0.01512 0.01522 0.00731 D34 3.12406 0.00021 0.00000 0.01488 0.01504 3.13910 D35 -3.11412 0.00004 0.00000 0.01688 0.01635 -3.09777 D36 0.03511 0.00024 0.00000 0.02497 0.02464 0.05975 D37 0.01022 -0.00015 0.00000 -0.00896 -0.00890 0.00132 D38 -3.12374 0.00005 0.00000 -0.00087 -0.00060 -3.12434 D39 0.00063 -0.00006 0.00000 -0.01255 -0.01264 -0.01201 D40 3.13622 -0.00001 0.00000 -0.00694 -0.00695 3.12927 D41 -3.13131 -0.00011 0.00000 -0.01241 -0.01257 3.13931 D42 0.00427 -0.00006 0.00000 -0.00680 -0.00688 -0.00261 D43 0.00451 -0.00003 0.00000 0.00340 0.00343 0.00794 D44 3.13819 0.00006 0.00000 0.01214 0.01219 -3.13281 D45 -3.13106 -0.00009 0.00000 -0.00222 -0.00228 -3.13334 D46 0.00262 0.00000 0.00000 0.00652 0.00649 0.00911 D47 -0.00222 0.00003 0.00000 0.00269 0.00273 0.00051 D48 3.13234 0.00003 0.00000 0.00981 0.00982 -3.14102 D49 -3.13589 -0.00006 0.00000 -0.00607 -0.00604 3.14125 D50 -0.00133 -0.00006 0.00000 0.00105 0.00105 -0.00028 D51 -0.00525 0.00006 0.00000 0.00015 0.00003 -0.00522 D52 3.12868 -0.00014 0.00000 -0.00775 -0.00783 3.12085 D53 -3.13984 0.00006 0.00000 -0.00702 -0.00703 3.13632 D54 -0.00590 -0.00014 0.00000 -0.01491 -0.01489 -0.02080 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.702542 0.001800 NO RMS Displacement 0.135957 0.001200 NO Predicted change in Energy=-7.492417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224512 0.005158 0.004682 2 6 0 -0.066104 0.017965 1.517088 3 7 0 1.121105 0.077431 2.346716 4 1 0 0.913166 0.318786 3.347987 5 1 0 1.368131 -0.996009 2.297228 6 1 0 1.828522 0.707859 2.041397 7 6 0 -0.607183 -1.340216 2.004131 8 8 0 -1.747419 -1.580743 1.400816 9 8 0 0.280372 -1.868025 2.779426 10 1 0 -0.712561 0.879420 1.740580 11 6 0 0.817990 1.237084 -0.563610 12 6 0 0.068195 2.401503 -0.798386 13 6 0 0.673369 3.566776 -1.297816 14 6 0 2.048274 3.580023 -1.554818 15 6 0 2.803526 2.409467 -1.314048 16 6 0 2.184723 1.259784 -0.828151 17 1 0 2.802414 0.364518 -0.672780 18 1 0 3.874199 2.393388 -1.505054 19 1 0 2.530896 4.478846 -1.934142 20 1 0 0.070681 4.453115 -1.482731 21 1 0 -1.002323 2.405597 -0.600752 22 1 0 -0.740442 -0.187478 -0.470443 23 1 0 0.867410 -0.866976 -0.190965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540127 0.000000 3 N 2.508829 1.449581 0.000000 4 H 3.427870 2.098012 1.050731 0.000000 5 H 2.750630 1.921924 1.102607 1.743494 0.000000 6 H 2.686046 2.083377 0.995538 1.642081 1.783416 7 C 2.549420 1.540984 2.261430 2.621011 2.026389 8 O 2.890118 2.322974 3.445678 3.805049 3.294256 9 O 3.348303 2.295758 2.163069 2.346451 1.475177 10 H 2.157726 1.099981 2.091152 2.353944 2.855935 11 C 1.480816 2.568497 3.147486 4.019070 3.670661 12 C 2.532158 3.325764 4.049888 4.716365 4.776583 13 C 3.818782 4.589615 5.065432 5.673661 5.850302 14 C 4.305556 5.157078 5.324449 5.996802 6.020043 15 C 3.764448 4.687152 4.655118 5.447842 5.167102 16 C 2.471867 3.479724 3.550918 4.465698 3.939977 17 H 2.689548 3.625467 3.467934 4.442737 3.567793 18 H 4.615535 5.504722 5.270608 6.051752 5.676771 19 H 5.393731 6.209256 6.299659 6.915493 7.016448 20 H 4.692589 5.356135 5.908863 6.413914 6.757545 21 H 2.762931 3.326040 4.314727 4.859673 5.058485 22 H 1.092698 2.108843 3.387022 4.191793 3.572087 23 H 1.101005 2.138227 2.719575 3.732601 2.541354 6 7 8 9 10 6 H 0.000000 7 C 3.182555 0.000000 8 O 4.293646 1.312243 0.000000 9 O 3.094613 1.291286 2.468812 0.000000 10 H 2.564571 2.237710 2.690497 3.100576 0.000000 11 C 2.843821 3.907286 4.287242 4.594195 2.789230 12 C 3.745870 4.723420 4.898085 5.574462 3.061481 13 C 4.545121 6.051548 6.296013 6.805543 4.286553 14 C 4.607644 6.627693 7.055251 7.182783 5.076920 15 C 3.886530 6.058331 6.633504 6.435820 4.902516 16 C 2.943774 4.751480 5.338411 5.140462 3.890669 17 H 2.903980 4.658038 5.365148 4.823138 4.294703 18 H 4.427541 6.807126 7.472643 7.030789 5.819330 19 H 5.524363 7.695389 8.132930 8.219815 6.081074 20 H 5.434743 6.795616 6.930208 7.626714 4.875910 21 H 4.228114 4.579593 4.522428 5.597746 2.809808 22 H 3.702775 2.733145 2.541024 3.798414 2.455132 23 H 2.896080 2.686415 3.143336 3.189034 3.045828 11 12 13 14 15 11 C 0.000000 12 C 1.404700 0.000000 13 C 2.446924 1.404823 0.000000 14 C 2.825854 2.425244 1.398781 0.000000 15 C 2.424870 2.783524 2.424293 1.413710 0.000000 16 C 1.392285 2.405015 2.797675 2.435194 1.393120 17 H 2.170536 3.411896 3.895889 3.418507 2.143139 18 H 3.400554 3.871060 3.415420 2.178206 1.087695 19 H 3.914259 3.416166 2.164992 1.088436 2.177423 20 H 3.427260 2.162741 1.087669 2.162952 3.416635 21 H 2.163409 1.088616 2.154571 3.405240 3.872117 22 H 2.113473 2.732081 4.096075 4.811119 4.473869 23 H 2.137376 3.419160 4.573940 4.798993 3.967989 16 17 18 19 20 16 C 0.000000 17 H 1.098719 0.000000 18 H 2.144198 2.440844 0.000000 19 H 3.421317 4.311896 2.517481 0.000000 20 H 3.885230 4.983474 4.325474 2.501418 0.000000 21 H 3.394386 4.318242 4.959675 4.308123 2.474177 22 H 3.283156 3.591304 5.387597 5.883761 4.818481 23 H 2.581555 2.343707 4.625752 5.863758 5.532342 21 22 23 21 H 0.000000 22 H 2.609522 0.000000 23 H 3.791248 1.767770 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.453812 -0.388158 0.727528 2 6 0 -1.437568 -0.154603 -0.434224 3 7 0 -1.461949 1.209881 -0.922973 4 1 0 -1.949510 1.308018 -1.848548 5 1 0 -2.125361 1.616005 -0.141506 6 1 0 -0.573473 1.648466 -1.019664 7 6 0 -2.902911 -0.247059 0.033595 8 8 0 -3.126655 -1.459816 0.482080 9 8 0 -3.428263 0.928255 -0.066722 10 1 0 -1.172141 -0.833863 -1.257700 11 6 0 0.986166 -0.251511 0.410345 12 6 0 1.704843 -1.234096 -0.290519 13 6 0 3.060002 -1.051594 -0.612646 14 6 0 3.708050 0.132251 -0.245042 15 6 0 2.983319 1.122997 0.456219 16 6 0 1.642625 0.920549 0.776123 17 1 0 1.119464 1.705749 1.339104 18 1 0 3.463417 2.052705 0.753252 19 1 0 4.755470 0.289637 -0.495707 20 1 0 3.599379 -1.831160 -1.145913 21 1 0 1.212190 -2.159284 -0.584469 22 1 0 -0.656088 -1.404630 1.073734 23 1 0 -0.744647 0.299033 1.537093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4017725 0.4664528 0.4277398 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.5502554032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.79D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.003237 -0.002164 -0.011669 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9839163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 5.94D-15 for 1788 518. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-10 for 1808 1788. Iteration 2 A*A^-1 deviation from unit magnitude is 1.15D-14 for 215. Iteration 2 A*A^-1 deviation from orthogonality is 7.78D-15 for 1133 311. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 696. Iteration 2 A^-1*A deviation from orthogonality is 5.75D-16 for 1157 704. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00690 SCF Done: E(RB3LYP) = -554.749071633 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.007645852 -0.017134456 0.005043400 2 6 -0.015271749 0.017860011 -0.001310649 3 7 0.035805520 0.023268098 0.012463926 4 1 0.003963494 -0.010164477 -0.021914445 5 1 0.002568180 0.026758147 0.022419349 6 1 0.018293281 0.017971886 -0.011252965 7 6 -0.046058944 0.016447607 -0.049579817 8 8 0.060028277 -0.020877844 0.057413016 9 8 -0.064451933 -0.060292686 -0.011366601 10 1 -0.001279783 -0.007534080 0.002243516 11 6 0.005574133 0.012301355 0.001189659 12 6 0.000382153 0.004502438 -0.002465576 13 6 0.000515159 -0.006937574 0.002328685 14 6 0.005552429 -0.010528886 0.002638476 15 6 -0.003500640 0.013311914 -0.003713711 16 6 0.014734157 -0.000372934 -0.003347470 17 1 -0.006031133 0.004546926 0.000113267 18 1 -0.000810421 0.001582633 -0.000708752 19 1 -0.000442304 -0.001500863 0.000312158 20 1 0.000330479 -0.000776234 0.000341763 21 1 0.000498280 -0.000943475 0.000218233 22 1 -0.001555358 -0.003770445 0.002415443 23 1 -0.001197424 0.002282938 -0.003480904 ------------------------------------------------------------------- Cartesian Forces: Max 0.064451933 RMS 0.019648162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103742035 RMS 0.022485454 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 ITU= 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93439. Iteration 1 RMS(Cart)= 0.12463210 RMS(Int)= 0.00927723 Iteration 2 RMS(Cart)= 0.01208092 RMS(Int)= 0.00014983 Iteration 3 RMS(Cart)= 0.00012039 RMS(Int)= 0.00006852 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91042 0.00038 -0.00878 0.00000 -0.00878 2.90164 R2 2.79834 0.02055 0.06181 0.00000 0.06181 2.86015 R3 2.06490 0.00099 0.00315 0.00000 0.00315 2.06805 R4 2.08060 -0.00189 -0.00710 0.00000 -0.00710 2.07350 R5 2.73931 0.05301 0.11719 0.00000 0.11719 2.85650 R6 2.91204 0.07365 0.04533 0.00000 0.04533 2.95737 R7 2.07866 -0.00469 -0.01326 0.00000 -0.01326 2.06540 R8 1.98559 -0.02400 -0.04805 0.00000 -0.04805 1.93754 R9 2.08363 -0.02649 -0.13362 0.00000 -0.13362 1.95001 R10 1.88129 0.02783 0.05798 0.00000 0.05798 1.93927 R11 2.47978 -0.07473 -0.11703 0.00000 -0.11703 2.36275 R12 2.44018 -0.02648 -0.05575 0.00000 -0.05575 2.38443 R13 2.65450 -0.00324 -0.00060 0.00000 -0.00060 2.65390 R14 2.63104 0.01141 0.01941 0.00000 0.01941 2.65045 R15 2.65473 -0.00686 -0.01817 0.00000 -0.01817 2.63656 R16 2.05719 -0.00045 -0.00141 0.00000 -0.00141 2.05578 R17 2.64331 -0.00109 0.00023 0.00000 0.00023 2.64354 R18 2.05540 -0.00087 -0.00177 0.00000 -0.00177 2.05363 R19 2.67153 -0.01439 -0.03298 0.00000 -0.03298 2.63854 R20 2.05685 -0.00154 -0.00359 0.00000 -0.00359 2.05326 R21 2.63262 0.00313 0.01045 0.00000 0.01045 2.64307 R22 2.05545 -0.00070 -0.00196 0.00000 -0.00196 2.05349 R23 2.07628 -0.00708 -0.01902 0.00000 -0.01902 2.05726 A1 2.03261 -0.00765 -0.04806 0.00000 -0.04807 1.98454 A2 1.83571 -0.00146 0.00676 0.00000 0.00675 1.84245 A3 1.86635 0.00615 0.03539 0.00000 0.03542 1.90177 A4 1.91104 0.00603 0.03257 0.00000 0.03256 1.94360 A5 1.93561 -0.00087 -0.01460 0.00000 -0.01462 1.92098 A6 1.87417 -0.00200 -0.00892 0.00000 -0.00891 1.86526 A7 1.99086 -0.03793 -0.05960 0.00000 -0.05925 1.93161 A8 1.94905 -0.03553 0.02304 0.00000 0.02303 1.97208 A9 1.89329 0.02580 0.02652 0.00000 0.02671 1.92000 A10 1.71413 0.08545 0.15054 0.00000 0.15042 1.86455 A11 1.91019 -0.01887 -0.06112 0.00000 -0.06126 1.84893 A12 2.00389 -0.01898 -0.08169 0.00000 -0.08187 1.92202 A13 1.97439 -0.00321 -0.04777 0.00000 -0.04776 1.92663 A14 1.68893 0.02942 0.19068 0.00000 0.19061 1.87955 A15 2.01798 -0.00671 -0.04160 0.00000 -0.04159 1.97639 A16 1.88676 -0.01557 -0.04746 0.00000 -0.04754 1.83922 A17 1.86232 0.00273 0.04322 0.00000 0.04331 1.90563 A18 2.03034 -0.00679 -0.09884 0.00000 -0.09890 1.93144 A19 1.89794 0.00102 0.10630 0.00000 0.10641 2.00435 A20 1.88460 0.10374 0.11505 0.00000 0.11516 1.99976 A21 2.49537 -0.10329 -0.21643 0.00000 -0.21632 2.27906 A22 2.14104 -0.00702 -0.03367 0.00000 -0.03367 2.10737 A23 2.07134 0.01086 0.03535 0.00000 0.03536 2.10670 A24 2.06998 -0.00382 -0.00103 0.00000 -0.00102 2.06896 A25 2.11422 -0.00071 -0.00633 0.00000 -0.00633 2.10789 A26 2.09171 -0.00066 -0.00549 0.00000 -0.00549 2.08622 A27 2.07721 0.00138 0.01183 0.00000 0.01183 2.08903 A28 2.09048 0.00372 0.00694 0.00000 0.00693 2.09741 A29 2.09172 -0.00209 -0.00197 0.00000 -0.00196 2.08976 A30 2.10099 -0.00163 -0.00499 0.00000 -0.00498 2.09600 A31 2.07828 0.00243 0.00947 0.00000 0.00947 2.08775 A32 2.10330 -0.00089 -0.00611 0.00000 -0.00610 2.09720 A33 2.10160 -0.00154 -0.00339 0.00000 -0.00339 2.09821 A34 2.10066 -0.00170 -0.00493 0.00000 -0.00493 2.09574 A35 2.10390 -0.00096 -0.00599 0.00000 -0.00599 2.09791 A36 2.07863 0.00265 0.01089 0.00000 0.01090 2.08952 A37 2.11269 0.00008 -0.00411 0.00000 -0.00411 2.10858 A38 2.10798 -0.00275 -0.02222 0.00000 -0.02222 2.08576 A39 2.06241 0.00267 0.02641 0.00000 0.02641 2.08882 D1 -1.16265 0.03210 0.09572 0.00000 0.09573 -1.06693 D2 -3.08658 -0.02970 -0.07040 0.00000 -0.07046 3.12615 D3 0.97109 0.00120 -0.00079 0.00000 -0.00079 0.97030 D4 3.00141 0.03024 0.07924 0.00000 0.07926 3.08067 D5 1.07749 -0.03156 -0.08688 0.00000 -0.08693 0.99056 D6 -1.14803 -0.00066 -0.01727 0.00000 -0.01726 -1.16529 D7 1.01236 0.03051 0.07033 0.00000 0.07037 1.08273 D8 -0.91157 -0.03130 -0.09579 0.00000 -0.09582 -1.00738 D9 -3.13708 -0.00039 -0.02618 0.00000 -0.02614 3.11996 D10 -1.32411 0.00113 0.01263 0.00000 0.01260 -1.31151 D11 1.77315 0.00156 0.03759 0.00000 0.03756 1.81072 D12 0.75469 -0.00138 0.01255 0.00000 0.01256 0.76725 D13 -2.43123 -0.00094 0.03751 0.00000 0.03752 -2.39371 D14 2.81981 -0.00060 0.01273 0.00000 0.01276 2.83256 D15 -0.36612 -0.00016 0.03770 0.00000 0.03772 -0.32840 D16 2.89778 -0.00232 -0.03632 0.00000 -0.03647 2.86131 D17 -1.41296 -0.00579 -0.00950 0.00000 -0.00960 -1.42256 D18 0.74293 0.00221 -0.02412 0.00000 -0.02419 0.71874 D19 -1.32179 -0.00916 0.05349 0.00000 0.05345 -1.26834 D20 0.65065 -0.01263 0.08031 0.00000 0.08032 0.73097 D21 2.80655 -0.00463 0.06569 0.00000 0.06573 2.87227 D22 0.77333 0.00450 0.00727 0.00000 0.00733 0.78066 D23 2.74577 0.00103 0.03409 0.00000 0.03420 2.77997 D24 -1.38152 0.00903 0.01947 0.00000 0.01961 -1.36191 D25 -1.08908 -0.00771 -0.01355 0.00000 -0.01373 -1.10281 D26 1.96869 -0.00326 0.06539 0.00000 0.06521 2.03390 D27 3.09886 0.00352 -0.04696 0.00000 -0.04673 3.05213 D28 -0.12655 0.00797 0.03198 0.00000 0.03221 -0.09434 D29 1.07546 -0.01708 -0.02349 0.00000 -0.02354 1.05191 D30 -2.14995 -0.01263 0.05545 0.00000 0.05540 -2.09455 D31 3.10460 0.00059 0.01108 0.00000 0.01111 3.11572 D32 -0.04679 0.00058 0.01125 0.00000 0.01127 -0.03552 D33 0.00731 -0.00020 -0.01422 0.00000 -0.01423 -0.00692 D34 3.13910 -0.00021 -0.01406 0.00000 -0.01407 3.12503 D35 -3.09777 -0.00037 -0.01527 0.00000 -0.01524 -3.11301 D36 0.05975 -0.00031 -0.02302 0.00000 -0.02300 0.03675 D37 0.00132 -0.00006 0.00831 0.00000 0.00831 0.00963 D38 -3.12434 0.00000 0.00056 0.00000 0.00055 -3.12380 D39 -0.01201 0.00027 0.01181 0.00000 0.01181 -0.00019 D40 3.12927 0.00009 0.00649 0.00000 0.00649 3.13576 D41 3.13931 0.00029 0.01174 0.00000 0.01175 -3.13213 D42 -0.00261 0.00011 0.00643 0.00000 0.00643 0.00383 D43 0.00794 -0.00012 -0.00320 0.00000 -0.00320 0.00473 D44 -3.13281 -0.00027 -0.01139 0.00000 -0.01140 3.13898 D45 -3.13334 0.00006 0.00213 0.00000 0.00213 -3.13120 D46 0.00911 -0.00009 -0.00606 0.00000 -0.00606 0.00305 D47 0.00051 -0.00009 -0.00255 0.00000 -0.00255 -0.00204 D48 -3.14102 -0.00015 -0.00918 0.00000 -0.00918 3.13298 D49 3.14125 0.00006 0.00565 0.00000 0.00564 -3.13629 D50 -0.00028 0.00000 -0.00098 0.00000 -0.00098 -0.00126 D51 -0.00522 0.00020 -0.00003 0.00000 -0.00002 -0.00524 D52 3.12085 0.00010 0.00731 0.00000 0.00732 3.12817 D53 3.13632 0.00026 0.00657 0.00000 0.00657 -3.14030 D54 -0.02080 0.00016 0.01391 0.00000 0.01391 -0.00688 Item Value Threshold Converged? Maximum Force 0.103742 0.000450 NO RMS Force 0.022485 0.000300 NO Maximum Displacement 0.656164 0.001800 NO RMS Displacement 0.126956 0.001200 NO Predicted change in Energy=-6.550148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224891 -0.070200 -0.031333 2 6 0 -0.076831 -0.027630 1.473609 3 7 0 1.195636 0.158974 2.267923 4 1 0 0.978743 0.451201 3.226466 5 1 0 1.646811 -0.764601 2.358844 6 1 0 1.840352 0.837030 1.846370 7 6 0 -0.750982 -1.338508 1.999213 8 8 0 -1.874881 -1.583964 1.509440 9 8 0 -0.066855 -1.977730 2.845066 10 1 0 -0.704438 0.836776 1.704873 11 6 0 0.858040 1.198343 -0.561125 12 6 0 0.089723 2.358100 -0.753347 13 6 0 0.678699 3.536593 -1.212541 14 6 0 2.049611 3.576480 -1.488095 15 6 0 2.823702 2.428748 -1.306355 16 6 0 2.229847 1.247917 -0.848972 17 1 0 2.837097 0.353389 -0.721533 18 1 0 3.887956 2.446895 -1.525133 19 1 0 2.507631 4.493674 -1.848004 20 1 0 0.067174 4.422670 -1.360510 21 1 0 -0.978676 2.333341 -0.549934 22 1 0 -0.734898 -0.269861 -0.517719 23 1 0 0.873100 -0.930364 -0.240846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535480 0.000000 3 N 2.506281 1.511597 0.000000 4 H 3.384288 2.101433 1.025301 0.000000 5 H 2.866530 2.073091 1.031900 1.636233 0.000000 6 H 2.637906 2.135925 1.026219 1.672093 1.692722 7 C 2.585353 1.564973 2.470623 2.775096 2.491609 8 O 3.012392 2.378329 3.611261 3.902980 3.714184 9 O 3.463735 2.384090 2.548035 2.671788 2.155167 10 H 2.168102 1.092965 2.094450 2.301524 2.918983 11 C 1.513525 2.552868 3.032782 3.862464 3.605763 12 C 2.536970 3.267840 3.897085 4.501725 4.675630 13 C 3.822323 4.526579 4.877414 5.414282 5.673826 14 C 4.330131 5.126700 5.149397 5.756840 5.814307 15 C 3.824165 4.709043 4.536291 5.278355 5.001623 16 C 2.534918 3.513141 3.459830 4.336958 3.831480 17 H 2.734853 3.668078 3.415997 4.364600 3.486460 18 H 4.688843 5.552951 5.183671 5.918108 5.515588 19 H 5.416654 6.176953 6.119788 6.665533 6.788817 20 H 4.688013 5.278081 5.711222 6.135460 6.575457 21 H 2.737614 3.237628 4.170829 4.651358 4.995139 22 H 1.094364 2.111189 3.416235 4.180361 3.767217 23 H 1.097248 2.157928 2.754017 3.733917 2.717443 6 7 8 9 10 6 H 0.000000 7 C 3.386936 0.000000 8 O 4.447212 1.250311 0.000000 9 O 3.543685 1.261785 2.282084 0.000000 10 H 2.548720 2.195602 2.695945 3.102902 0.000000 11 C 2.625169 3.947138 4.415578 4.748158 2.776114 12 C 3.483803 4.684900 4.951741 5.636711 2.997993 13 C 4.241936 6.010488 6.336407 6.886784 4.208727 14 C 4.320536 6.645431 7.142621 7.355608 5.028499 15 C 3.666091 6.156084 6.790232 6.708701 4.904043 16 C 2.754161 4.866939 5.516380 5.415307 3.911673 17 H 2.796700 4.810331 5.561773 5.156324 4.320136 18 H 4.260444 6.947664 7.659422 7.369971 5.840848 19 H 5.240678 7.709344 8.210757 8.398331 6.026045 20 H 5.126895 6.719248 6.934540 7.659632 4.780229 21 H 3.991007 4.475765 4.515472 5.562623 2.720122 22 H 3.666884 2.734450 2.671292 3.830329 2.483040 23 H 2.900988 2.796800 3.322964 3.391658 3.065491 11 12 13 14 15 11 C 0.000000 12 C 1.404384 0.000000 13 C 2.433910 1.395206 0.000000 14 C 2.816851 2.421873 1.398901 0.000000 15 C 2.435794 2.790242 2.416022 1.396257 0.000000 16 C 1.402557 2.412837 2.788599 2.421398 1.398652 17 H 2.157857 3.401168 3.877185 3.405299 2.156226 18 H 3.415931 3.876870 3.403600 2.157973 1.086660 19 H 3.903385 3.406645 2.159817 1.086537 2.158056 20 H 3.414787 2.152117 1.086733 2.159253 3.402514 21 H 2.159136 1.087872 2.152616 3.405299 3.878060 22 H 2.166786 2.764362 4.119482 4.846593 4.535204 23 H 2.152720 3.419113 4.575554 4.821976 4.027877 16 17 18 19 20 16 C 0.000000 17 H 1.088657 0.000000 18 H 2.155010 2.476458 0.000000 19 H 3.407370 4.303423 2.489749 0.000000 20 H 3.875291 4.963851 4.304552 2.489683 0.000000 21 H 3.400321 4.302299 4.964677 4.301902 2.473081 22 H 3.347102 3.631685 5.455862 5.913960 4.834611 23 H 2.637326 2.395072 4.705808 5.888535 5.527942 21 22 23 21 H 0.000000 22 H 2.614790 0.000000 23 H 3.765153 1.760279 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.469862 -0.332542 0.812716 2 6 0 -1.420769 -0.097417 -0.369735 3 7 0 -1.246233 1.297336 -0.925729 4 1 0 -1.670645 1.366523 -1.856498 5 1 0 -1.787501 1.942582 -0.329488 6 1 0 -0.264641 1.591719 -0.979950 7 6 0 -2.929216 -0.244243 0.020358 8 8 0 -3.263020 -1.385352 0.407299 9 8 0 -3.608281 0.812112 -0.102461 10 1 0 -1.175848 -0.779447 -1.187916 11 6 0 0.994519 -0.215315 0.448566 12 6 0 1.640337 -1.236655 -0.267033 13 6 0 2.982129 -1.115650 -0.629730 14 6 0 3.703570 0.031530 -0.282708 15 6 0 3.074680 1.051885 0.433465 16 6 0 1.730340 0.926315 0.798445 17 1 0 1.249880 1.720251 1.367653 18 1 0 3.628304 1.943579 0.714913 19 1 0 4.749165 0.124496 -0.563155 20 1 0 3.466623 -1.918728 -1.178657 21 1 0 1.089155 -2.135990 -0.533230 22 1 0 -0.708648 -1.332737 1.187181 23 1 0 -0.716181 0.374873 1.614491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4305390 0.4546125 0.4196395 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5041731851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.74D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000400 -0.000143 -0.000814 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.002833 0.002022 0.010855 Ang= 1.31 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1549. Iteration 1 A*A^-1 deviation from orthogonality is 5.48D-15 for 1606 562. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-09 for 1400 1376. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 72. Iteration 2 A*A^-1 deviation from orthogonality is 5.62D-15 for 1543 76. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 349. Iteration 2 A^-1*A deviation from orthogonality is 7.67D-16 for 1427 846. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00676 SCF Done: E(RB3LYP) = -554.795489916 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000992437 -0.001245271 0.000761558 2 6 -0.001417359 0.001052898 0.001267494 3 7 0.002138405 -0.000690913 0.000670907 4 1 0.001451601 0.000166614 -0.002024915 5 1 -0.003311289 0.000826376 0.001129225 6 1 -0.000167189 0.000752493 0.000163813 7 6 -0.001691739 -0.001028699 0.000747679 8 8 0.003820403 0.000104592 0.001663544 9 8 -0.001634640 -0.000308934 -0.003029203 10 1 -0.000433256 -0.000581465 -0.000200608 11 6 0.000076264 0.000252589 -0.001726548 12 6 0.000346449 0.000338473 -0.000178219 13 6 -0.000011001 -0.000551389 0.000065315 14 6 0.000235482 -0.000798305 0.000002595 15 6 -0.000387435 0.000620838 -0.000174396 16 6 0.000366038 0.000509567 0.000791582 17 1 -0.000131099 0.000349602 -0.000374046 18 1 -0.000059394 0.000025519 0.000013532 19 1 -0.000001400 -0.000052499 0.000095534 20 1 0.000070613 -0.000018556 0.000005698 21 1 0.000097214 0.000108019 0.000171262 22 1 -0.000109218 0.000387942 0.000485258 23 1 -0.000239887 -0.000219490 -0.000327061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820403 RMS 0.001038028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104853 RMS 0.000782726 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 12 11 13 ITU= 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00369 0.00238 0.00245 0.00321 0.01171 Eigenvalues --- 0.01743 0.01762 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01884 0.02995 0.04215 Eigenvalues --- 0.04536 0.05076 0.05271 0.05529 0.05919 Eigenvalues --- 0.07987 0.09241 0.12851 0.13553 0.15584 Eigenvalues --- 0.15893 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16140 0.16561 0.18994 0.21914 0.21996 Eigenvalues --- 0.22165 0.23315 0.24371 0.26373 0.26682 Eigenvalues --- 0.28474 0.29667 0.30507 0.34746 0.34781 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34874 0.36066 0.36874 0.37929 0.38283 Eigenvalues --- 0.38971 0.39471 0.41630 0.41787 0.42067 Eigenvalues --- 0.44150 0.47842 0.79194 RFO step: Lambda=-5.27924599D-03 EMin=-3.68623437D-03 Quartic linear search produced a step of -0.08725. Iteration 1 RMS(Cart)= 0.07669730 RMS(Int)= 0.00995747 Iteration 2 RMS(Cart)= 0.01354287 RMS(Int)= 0.00040145 Iteration 3 RMS(Cart)= 0.00019140 RMS(Int)= 0.00037457 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00037457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90164 0.00062 -0.00005 0.00749 0.00743 2.90907 R2 2.86015 0.00137 0.00038 0.00714 0.00752 2.86767 R3 2.06805 -0.00019 0.00002 -0.00087 -0.00085 2.06720 R4 2.07350 0.00009 -0.00004 0.00104 0.00100 2.07450 R5 2.85650 0.00019 0.00072 -0.01491 -0.01419 2.84232 R6 2.95737 0.00061 0.00028 -0.00319 -0.00291 2.95446 R7 2.06540 -0.00025 -0.00008 -0.00119 -0.00127 2.06413 R8 1.93754 -0.00215 -0.00029 -0.00998 -0.01028 1.92726 R9 1.95001 -0.00209 -0.00082 -0.00624 -0.00706 1.94295 R10 1.93927 0.00032 0.00036 0.00105 0.00140 1.94067 R11 2.36275 -0.00410 -0.00072 -0.01243 -0.01315 2.34959 R12 2.38443 -0.00276 -0.00034 -0.01548 -0.01582 2.36860 R13 2.65390 -0.00017 0.00000 -0.00136 -0.00136 2.65255 R14 2.65045 0.00026 0.00012 0.00280 0.00292 2.65337 R15 2.63656 -0.00055 -0.00011 -0.00124 -0.00135 2.63520 R16 2.05578 -0.00007 -0.00001 -0.00016 -0.00017 2.05561 R17 2.64354 -0.00029 0.00000 -0.00129 -0.00130 2.64224 R18 2.05363 -0.00005 -0.00001 -0.00040 -0.00041 2.05322 R19 2.63854 -0.00106 -0.00020 -0.00432 -0.00453 2.63402 R20 2.05326 -0.00008 -0.00002 -0.00039 -0.00042 2.05284 R21 2.64307 -0.00016 0.00006 -0.00061 -0.00054 2.64253 R22 2.05349 -0.00006 -0.00001 -0.00021 -0.00022 2.05327 R23 2.05726 -0.00041 -0.00012 -0.00202 -0.00214 2.05512 A1 1.98454 0.00136 -0.00029 0.01764 0.01732 2.00186 A2 1.84245 -0.00086 0.00004 -0.01448 -0.01439 1.82806 A3 1.90177 -0.00009 0.00021 0.00192 0.00205 1.90382 A4 1.94360 -0.00032 0.00020 -0.00666 -0.00639 1.93721 A5 1.92098 -0.00037 -0.00009 -0.00035 -0.00055 1.92044 A6 1.86526 0.00021 -0.00006 0.00070 0.00064 1.86589 A7 1.93161 -0.00021 -0.00040 -0.00837 -0.01099 1.92062 A8 1.97208 -0.00133 0.00014 -0.04226 -0.04340 1.92868 A9 1.92000 0.00041 0.00015 0.01150 0.01204 1.93203 A10 1.86455 0.00083 0.00093 -0.04323 -0.04371 1.82084 A11 1.84893 -0.00004 -0.00036 0.04158 0.04167 1.89060 A12 1.92202 0.00043 -0.00049 0.04507 0.04541 1.96742 A13 1.92663 0.00131 -0.00029 0.02826 0.02777 1.95440 A14 1.87955 -0.00212 0.00117 -0.08096 -0.07943 1.80012 A15 1.97639 0.00020 -0.00026 0.02270 0.02246 1.99885 A16 1.83922 -0.00020 -0.00028 -0.01089 -0.01106 1.82816 A17 1.90563 -0.00090 0.00026 -0.02265 -0.02279 1.88284 A18 1.93144 0.00171 -0.00060 0.06155 0.06147 1.99291 A19 2.00435 -0.00001 0.00064 0.01134 0.01114 2.01549 A20 1.99976 0.00143 0.00070 0.00223 0.00208 2.00184 A21 2.27906 -0.00144 -0.00134 -0.01394 -0.01612 2.26293 A22 2.10737 -0.00022 -0.00021 0.00231 0.00191 2.10928 A23 2.10670 0.00067 0.00022 0.00169 0.00172 2.10842 A24 2.06896 -0.00046 -0.00001 -0.00459 -0.00477 2.06418 A25 2.10789 0.00008 -0.00004 0.00077 0.00073 2.10862 A26 2.08622 0.00001 -0.00003 0.00189 0.00186 2.08808 A27 2.08903 -0.00009 0.00007 -0.00264 -0.00257 2.08647 A28 2.09741 0.00017 0.00004 0.00222 0.00224 2.09965 A29 2.08976 -0.00004 -0.00001 -0.00111 -0.00112 2.08864 A30 2.09600 -0.00013 -0.00003 -0.00108 -0.00111 2.09489 A31 2.08775 0.00007 0.00006 -0.00069 -0.00068 2.08708 A32 2.09720 -0.00002 -0.00004 0.00138 0.00133 2.09853 A33 2.09821 -0.00005 -0.00002 -0.00061 -0.00064 2.09757 A34 2.09574 -0.00003 -0.00003 -0.00121 -0.00125 2.09448 A35 2.09791 -0.00001 -0.00004 0.00002 -0.00002 2.09789 A36 2.08952 0.00004 0.00007 0.00123 0.00129 2.09081 A37 2.10858 0.00017 -0.00003 0.00370 0.00365 2.11223 A38 2.08576 0.00010 -0.00014 0.00214 0.00197 2.08773 A39 2.08882 -0.00028 0.00016 -0.00595 -0.00583 2.08298 D1 -1.06693 -0.00013 0.00059 -0.02755 -0.02680 -1.09373 D2 3.12615 -0.00015 -0.00043 0.06230 0.06164 -3.09539 D3 0.97030 -0.00006 -0.00001 0.02533 0.02527 0.99557 D4 3.08067 0.00004 0.00048 -0.01987 -0.01916 3.06151 D5 0.99056 0.00002 -0.00053 0.06999 0.06929 1.05985 D6 -1.16529 0.00011 -0.00011 0.03301 0.03291 -1.13238 D7 1.08273 0.00027 0.00043 -0.01426 -0.01361 1.06912 D8 -1.00738 0.00025 -0.00058 0.07559 0.07483 -0.93255 D9 3.11996 0.00034 -0.00016 0.03861 0.03846 -3.12477 D10 -1.31151 0.00036 0.00008 0.02107 0.02120 -1.29031 D11 1.81072 0.00020 0.00023 -0.01537 -0.01515 1.79556 D12 0.76725 -0.00003 0.00008 0.00976 0.00986 0.77711 D13 -2.39371 -0.00020 0.00023 -0.02668 -0.02649 -2.42020 D14 2.83256 -0.00021 0.00008 0.00624 0.00633 2.83889 D15 -0.32840 -0.00037 0.00023 -0.03021 -0.03002 -0.35842 D16 2.86131 0.00022 -0.00021 -0.14681 -0.14701 2.71430 D17 -1.42256 -0.00051 -0.00005 -0.18990 -0.18998 -1.61254 D18 0.71874 0.00027 -0.00014 -0.15476 -0.15527 0.56347 D19 -1.26834 -0.00100 0.00033 -0.23210 -0.23136 -1.49970 D20 0.73097 -0.00173 0.00049 -0.27520 -0.27432 0.45665 D21 2.87227 -0.00095 0.00040 -0.24006 -0.23961 2.63266 D22 0.78066 -0.00013 0.00004 -0.18068 -0.18066 0.60000 D23 2.77997 -0.00087 0.00020 -0.22377 -0.22362 2.55635 D24 -1.36191 -0.00008 0.00011 -0.18863 -0.18892 -1.55083 D25 -1.10281 0.00013 -0.00007 -0.14592 -0.14513 -1.24795 D26 2.03390 -0.00136 0.00042 -0.21555 -0.21423 1.81967 D27 3.05213 0.00065 -0.00031 -0.07944 -0.08058 2.97155 D28 -0.09434 -0.00085 0.00018 -0.14906 -0.14968 -0.24401 D29 1.05191 0.00003 -0.00014 -0.12751 -0.12774 0.92417 D30 -2.09455 -0.00147 0.00034 -0.19714 -0.19684 -2.29140 D31 3.11572 -0.00001 0.00007 -0.01044 -0.01036 3.10536 D32 -0.03552 0.00004 0.00007 -0.00735 -0.00726 -0.04278 D33 -0.00692 0.00013 -0.00009 0.02516 0.02503 0.01811 D34 3.12503 0.00019 -0.00009 0.02826 0.02812 -3.13003 D35 -3.11301 0.00001 -0.00010 0.01039 0.01024 -3.10277 D36 0.03675 0.00021 -0.00014 0.02625 0.02610 0.06285 D37 0.00963 -0.00015 0.00005 -0.02519 -0.02512 -0.01549 D38 -3.12380 0.00005 0.00000 -0.00933 -0.00926 -3.13306 D39 -0.00019 -0.00004 0.00007 -0.01073 -0.01069 -0.01088 D40 3.13576 0.00000 0.00004 -0.00437 -0.00435 3.13141 D41 -3.13213 -0.00009 0.00007 -0.01385 -0.01380 3.13726 D42 0.00383 -0.00005 0.00004 -0.00749 -0.00747 -0.00364 D43 0.00473 -0.00004 -0.00002 -0.00416 -0.00419 0.00054 D44 3.13898 0.00004 -0.00007 0.00883 0.00878 -3.13543 D45 -3.13120 -0.00008 0.00001 -0.01054 -0.01055 3.14143 D46 0.00305 0.00000 -0.00004 0.00246 0.00242 0.00547 D47 -0.00204 0.00002 -0.00002 0.00413 0.00413 0.00209 D48 3.13298 0.00002 -0.00006 0.01007 0.01003 -3.14017 D49 -3.13629 -0.00005 0.00003 -0.00888 -0.00884 3.13806 D50 -0.00126 -0.00005 -0.00001 -0.00294 -0.00294 -0.00420 D51 -0.00524 0.00007 0.00000 0.01081 0.01082 0.00558 D52 3.12817 -0.00013 0.00004 -0.00504 -0.00496 3.12321 D53 -3.14030 0.00007 0.00004 0.00490 0.00495 -3.13535 D54 -0.00688 -0.00013 0.00009 -0.01095 -0.01084 -0.01772 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.408072 0.001800 NO RMS Displacement 0.083474 0.001200 NO Predicted change in Energy=-3.356175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212803 -0.049924 -0.008376 2 6 0 -0.104917 0.003224 1.496956 3 7 0 1.165382 0.161319 2.286658 4 1 0 0.998137 0.589819 3.196897 5 1 0 1.430869 -0.809013 2.499006 6 1 0 1.897349 0.703655 1.812587 7 6 0 -0.693948 -1.361759 1.980878 8 8 0 -1.849536 -1.612060 1.596314 9 8 0 0.105041 -2.075902 2.630998 10 1 0 -0.757940 0.848850 1.724064 11 6 0 0.850103 1.209003 -0.566746 12 6 0 0.090932 2.372766 -0.765736 13 6 0 0.686220 3.541897 -1.238353 14 6 0 2.057410 3.575413 -1.509868 15 6 0 2.827411 2.431599 -1.305818 16 6 0 2.227454 1.259584 -0.834805 17 1 0 2.835137 0.368454 -0.695814 18 1 0 3.894053 2.446782 -1.512271 19 1 0 2.521097 4.488393 -1.872558 20 1 0 0.079134 4.429329 -1.394660 21 1 0 -0.976115 2.361598 -0.554663 22 1 0 -0.749559 -0.248396 -0.489123 23 1 0 0.854937 -0.917359 -0.209212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539414 0.000000 3 N 2.493835 1.504089 0.000000 4 H 3.361517 2.109649 1.019862 0.000000 5 H 2.889094 2.005609 1.028162 1.622048 0.000000 6 H 2.592582 2.144596 1.026960 1.654647 1.725381 7 C 2.549557 1.563431 2.422886 2.854911 2.255844 8 O 3.044428 2.379645 3.565274 3.939465 3.495825 9 O 3.329038 2.377582 2.499610 2.867740 1.838545 10 H 2.179790 1.092291 2.118579 2.306543 2.853055 11 C 1.517506 2.573875 3.055971 3.817108 3.715980 12 C 2.541234 3.282204 3.919445 4.438962 4.751598 13 C 3.825983 4.542028 4.907506 5.336993 5.783837 14 C 4.335910 5.145598 5.183181 5.673576 5.973844 15 C 3.831120 4.727695 4.563157 5.197388 5.189275 16 C 2.540986 3.529235 3.475300 4.267836 4.003490 17 H 2.743036 3.685858 3.424343 4.310078 3.683106 18 H 4.695406 5.569397 5.205847 5.831887 5.723444 19 H 5.422150 6.194055 6.153098 6.574015 6.954256 20 H 4.690773 5.290153 5.740030 6.055476 6.665436 21 H 2.743609 3.245005 4.183341 4.594679 5.017094 22 H 1.093915 2.103185 3.397032 4.164588 3.741319 23 H 1.097777 2.163285 2.736656 3.727421 2.770898 6 7 8 9 10 6 H 0.000000 7 C 3.317993 0.000000 8 O 4.410041 1.243352 0.000000 9 O 3.407066 1.253411 2.259667 0.000000 10 H 2.660728 2.226396 2.695177 3.181420 0.000000 11 C 2.648269 3.934882 4.463774 4.644489 2.821936 12 C 3.563260 4.701766 5.022303 5.597199 3.040067 13 C 4.339434 6.026123 6.405362 6.846116 4.256056 14 C 4.394464 6.643113 7.198782 7.272954 5.081206 15 C 3.684461 6.131224 6.829889 6.574753 4.953788 16 C 2.725199 4.830538 5.547839 5.257555 3.953364 17 H 2.698867 4.755288 5.578750 4.949341 4.358531 18 H 4.252058 6.910631 7.689364 7.209573 5.887978 19 H 5.319173 7.707773 8.267469 8.319213 6.077339 20 H 5.241467 6.747489 7.011709 7.650138 4.821510 21 H 4.075468 4.513532 4.602121 5.568549 2.743830 22 H 3.634610 2.709903 2.723707 3.715545 2.470266 23 H 2.793202 2.719012 3.325163 3.157745 3.075454 11 12 13 14 15 11 C 0.000000 12 C 1.403667 0.000000 13 C 2.433168 1.394490 0.000000 14 C 2.819036 2.422216 1.398215 0.000000 15 C 2.439409 2.789887 2.412884 1.393861 0.000000 16 C 1.404104 2.410118 2.783381 2.418200 1.398364 17 H 2.159524 3.398943 3.870780 3.398842 2.151449 18 H 3.419320 3.876406 3.400662 2.155707 1.086545 19 H 3.905351 3.406852 2.159825 1.086316 2.155325 20 H 3.413258 2.150613 1.086518 2.157782 3.398800 21 H 2.159558 1.087780 2.150325 3.404121 3.877621 22 H 2.165399 2.766482 4.121787 4.852062 4.543575 23 H 2.156216 3.423206 4.579581 4.829352 4.038405 16 17 18 19 20 16 C 0.000000 17 H 1.087525 0.000000 18 H 2.155447 2.471305 0.000000 19 H 3.404169 4.296190 2.486562 0.000000 20 H 3.869884 4.957282 4.300923 2.488988 0.000000 21 H 3.399378 4.303277 4.964152 4.300070 2.468736 22 H 3.355011 3.643250 5.465706 5.920156 4.836097 23 H 2.648442 2.410662 4.717163 5.896182 5.531204 21 22 23 21 H 0.000000 22 H 2.620627 0.000000 23 H 3.771425 1.760758 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.485356 -0.325008 0.776399 2 6 0 -1.424835 -0.163509 -0.432359 3 7 0 -1.276005 1.212725 -1.020672 4 1 0 -1.545831 1.238776 -2.003848 5 1 0 -2.002898 1.754225 -0.535364 6 1 0 -0.332337 1.610169 -0.942077 7 6 0 -2.919102 -0.230221 0.022649 8 8 0 -3.322191 -1.353319 0.372066 9 8 0 -3.505638 0.876915 0.058225 10 1 0 -1.186545 -0.895743 -1.207053 11 6 0 0.992405 -0.211663 0.450516 12 6 0 1.664764 -1.249511 -0.213627 13 6 0 3.012276 -1.126845 -0.550919 14 6 0 3.713101 0.043013 -0.242243 15 6 0 3.056517 1.087642 0.406214 16 6 0 1.706040 0.960869 0.746158 17 1 0 1.208847 1.775697 1.267275 18 1 0 3.591043 2.001740 0.649701 19 1 0 4.761300 0.139699 -0.510598 20 1 0 3.516864 -1.945609 -1.056425 21 1 0 1.130378 -2.163507 -0.463246 22 1 0 -0.722378 -1.312436 1.183163 23 1 0 -0.758642 0.410547 1.544115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4488514 0.4561002 0.4206047 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.1045369017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014953 0.001182 -0.000310 Ang= 1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1025. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 1316 1227. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-13 for 1763 1741. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00679 SCF Done: E(RB3LYP) = -554.796980421 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.001461101 0.000664529 -0.002236477 2 6 0.004287077 0.000738784 0.000153760 3 7 0.001094946 0.016667710 -0.000362949 4 1 -0.001245640 0.004047971 0.001529750 5 1 0.004024841 -0.013098104 0.000835979 6 1 -0.000255765 -0.002145211 -0.000200359 7 6 -0.009288067 0.002614180 -0.010610546 8 8 -0.005095211 0.000685583 0.000123143 9 8 0.009098627 -0.007538659 0.008377133 10 1 -0.000071043 -0.001853395 0.000596111 11 6 0.001562792 0.000472188 0.003699323 12 6 -0.000710316 -0.000121273 -0.000776571 13 6 -0.000423116 0.000334838 0.000108803 14 6 -0.000034666 0.000661229 0.000218542 15 6 0.000081649 -0.000340953 0.000396019 16 6 -0.000768968 -0.001169974 -0.000789658 17 1 0.000026350 -0.000616819 0.000097340 18 1 -0.000009415 -0.000213659 -0.000007735 19 1 -0.000180637 0.000086871 -0.000304257 20 1 -0.000062545 0.000114830 -0.000005170 21 1 -0.000054966 -0.000237883 -0.000262875 22 1 -0.000097840 -0.000035036 -0.001247777 23 1 -0.000416982 0.000282253 0.000668470 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667710 RMS 0.003785829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014442825 RMS 0.002278283 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.49D-03 DEPred=-3.36D-03 R= 4.44D-01 Trust test= 4.44D-01 RLast= 7.64D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00238 0.00248 0.00338 0.01235 Eigenvalues --- 0.01758 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.01894 0.04105 0.04369 Eigenvalues --- 0.04885 0.05063 0.05190 0.05465 0.06290 Eigenvalues --- 0.08360 0.09384 0.13046 0.13944 0.15734 Eigenvalues --- 0.15865 0.15998 0.16000 0.16001 0.16005 Eigenvalues --- 0.16195 0.16830 0.18709 0.21923 0.21999 Eigenvalues --- 0.22192 0.23310 0.24440 0.26429 0.26805 Eigenvalues --- 0.28567 0.29772 0.30541 0.34746 0.34782 Eigenvalues --- 0.34811 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34882 0.36325 0.37440 0.38234 0.38401 Eigenvalues --- 0.39769 0.40724 0.41664 0.41788 0.42344 Eigenvalues --- 0.47486 0.58006 0.88232 RFO step: Lambda=-1.82648573D-03 EMin= 2.07896265D-03 Quartic linear search produced a step of -0.10320. Iteration 1 RMS(Cart)= 0.03997412 RMS(Int)= 0.00144706 Iteration 2 RMS(Cart)= 0.00162290 RMS(Int)= 0.00006382 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00006379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90907 -0.00011 -0.00077 0.00507 0.00430 2.91337 R2 2.86767 -0.00196 -0.00078 0.00231 0.00153 2.86921 R3 2.06720 0.00064 0.00009 0.00053 0.00062 2.06782 R4 2.07450 -0.00059 -0.00010 -0.00090 -0.00100 2.07350 R5 2.84232 0.00458 0.00146 0.00464 0.00611 2.84842 R6 2.95446 0.00504 0.00030 0.00279 0.00309 2.95755 R7 2.06413 -0.00127 0.00013 -0.00402 -0.00389 2.06024 R8 1.92726 0.00327 0.00106 -0.00164 -0.00058 1.92668 R9 1.94295 0.01357 0.00073 0.02293 0.02366 1.96661 R10 1.94067 -0.00122 -0.00014 -0.00273 -0.00287 1.93780 R11 2.34959 0.00456 0.00136 -0.00470 -0.00335 2.34625 R12 2.36860 0.01444 0.00163 0.01903 0.02067 2.38927 R13 2.65255 0.00039 0.00014 -0.00035 -0.00021 2.65233 R14 2.65337 -0.00120 -0.00030 -0.00204 -0.00234 2.65103 R15 2.63520 -0.00002 0.00014 -0.00232 -0.00218 2.63302 R16 2.05561 0.00001 0.00002 -0.00036 -0.00034 2.05527 R17 2.64224 0.00035 0.00013 -0.00095 -0.00082 2.64142 R18 2.05322 0.00013 0.00004 -0.00009 -0.00005 2.05317 R19 2.63402 0.00125 0.00047 -0.00192 -0.00146 2.63256 R20 2.05284 0.00010 0.00004 -0.00017 -0.00013 2.05271 R21 2.64253 0.00015 0.00006 -0.00091 -0.00085 2.64167 R22 2.05327 -0.00001 0.00002 -0.00038 -0.00036 2.05291 R23 2.05512 0.00053 0.00022 -0.00062 -0.00040 2.05473 A1 2.00186 -0.00261 -0.00179 0.00298 0.00120 2.00306 A2 1.82806 0.00191 0.00149 0.00252 0.00400 1.83206 A3 1.90382 -0.00003 -0.00021 -0.00194 -0.00214 1.90168 A4 1.93721 0.00014 0.00066 -0.00483 -0.00418 1.93303 A5 1.92044 0.00114 0.00006 -0.00044 -0.00037 1.92006 A6 1.86589 -0.00042 -0.00007 0.00177 0.00171 1.86760 A7 1.92062 -0.00090 0.00113 0.00187 0.00337 1.92399 A8 1.92868 -0.00229 0.00448 -0.02469 -0.02017 1.90851 A9 1.93203 0.00121 -0.00124 -0.00036 -0.00174 1.93029 A10 1.82084 0.00541 0.00451 0.01757 0.02227 1.84311 A11 1.89060 -0.00183 -0.00430 0.00436 -0.00002 1.89058 A12 1.96742 -0.00142 -0.00469 0.00290 -0.00205 1.96538 A13 1.95440 -0.00115 -0.00287 0.01401 0.01121 1.96561 A14 1.80012 -0.00061 0.00820 -0.04225 -0.03407 1.76605 A15 1.99885 -0.00011 -0.00232 0.00345 0.00111 1.99996 A16 1.82816 0.00213 0.00114 0.01519 0.01643 1.84459 A17 1.88284 0.00044 0.00235 -0.01513 -0.01273 1.87011 A18 1.99291 -0.00059 -0.00634 0.02683 0.02037 2.01328 A19 2.01549 -0.00073 -0.00115 0.00335 0.00228 2.01778 A20 2.00184 0.00008 -0.00021 -0.00370 -0.00383 1.99801 A21 2.26293 0.00083 0.00166 -0.00039 0.00136 2.26429 A22 2.10928 -0.00043 -0.00020 -0.00096 -0.00120 2.10808 A23 2.10842 -0.00062 -0.00018 0.00066 0.00044 2.10885 A24 2.06418 0.00108 0.00049 0.00110 0.00156 2.06575 A25 2.10862 -0.00010 -0.00008 -0.00031 -0.00038 2.10824 A26 2.08808 -0.00011 -0.00019 0.00071 0.00052 2.08859 A27 2.08647 0.00021 0.00026 -0.00039 -0.00013 2.08634 A28 2.09965 -0.00049 -0.00023 -0.00046 -0.00069 2.09896 A29 2.08864 0.00025 0.00012 0.00086 0.00098 2.08962 A30 2.09489 0.00024 0.00011 -0.00040 -0.00029 2.09461 A31 2.08708 0.00004 0.00007 0.00060 0.00067 2.08774 A32 2.09853 -0.00022 -0.00014 -0.00105 -0.00119 2.09734 A33 2.09757 0.00019 0.00007 0.00047 0.00054 2.09811 A34 2.09448 0.00021 0.00013 0.00028 0.00041 2.09489 A35 2.09789 0.00010 0.00000 0.00041 0.00041 2.09830 A36 2.09081 -0.00031 -0.00013 -0.00070 -0.00084 2.08998 A37 2.11223 -0.00072 -0.00038 -0.00109 -0.00146 2.11077 A38 2.08773 0.00004 -0.00020 0.00042 0.00021 2.08794 A39 2.08298 0.00069 0.00060 0.00057 0.00117 2.08415 D1 -1.09373 0.00248 0.00277 0.01483 0.01756 -1.07616 D2 -3.09539 -0.00224 -0.00636 0.00661 0.00031 -3.09508 D3 0.99557 0.00040 -0.00261 0.02122 0.01859 1.01416 D4 3.06151 0.00252 0.00198 0.01731 0.01925 3.08077 D5 1.05985 -0.00220 -0.00715 0.00910 0.00200 1.06185 D6 -1.13238 0.00043 -0.00340 0.02370 0.02028 -1.11209 D7 1.06912 0.00206 0.00140 0.01489 0.01626 1.08538 D8 -0.93255 -0.00266 -0.00772 0.00668 -0.00099 -0.93354 D9 -3.12477 -0.00002 -0.00397 0.02128 0.01729 -3.10748 D10 -1.29031 -0.00096 -0.00219 0.00602 0.00384 -1.28647 D11 1.79556 -0.00039 0.00156 0.02324 0.02481 1.82037 D12 0.77711 -0.00017 -0.00102 0.00780 0.00679 0.78390 D13 -2.42020 0.00040 0.00273 0.02503 0.02776 -2.39245 D14 2.83889 0.00011 -0.00065 0.00673 0.00608 2.84497 D15 -0.35842 0.00068 0.00310 0.02395 0.02705 -0.33137 D16 2.71430 -0.00124 0.01517 -0.11601 -0.10084 2.61346 D17 -1.61254 0.00043 0.01961 -0.11504 -0.09551 -1.70805 D18 0.56347 -0.00082 0.01602 -0.10965 -0.09359 0.46987 D19 -1.49970 -0.00136 0.02388 -0.13429 -0.11041 -1.61011 D20 0.45665 0.00031 0.02831 -0.13332 -0.10508 0.35157 D21 2.63266 -0.00094 0.02473 -0.12792 -0.10317 2.52949 D22 0.60000 -0.00103 0.01864 -0.11943 -0.10074 0.49926 D23 2.55635 0.00064 0.02308 -0.11846 -0.09541 2.46094 D24 -1.55083 -0.00061 0.01950 -0.11306 -0.09349 -1.64432 D25 -1.24795 -0.00090 0.01498 -0.09410 -0.07930 -1.32725 D26 1.81967 0.00144 0.02211 -0.10352 -0.08160 1.73808 D27 2.97155 -0.00176 0.00832 -0.09404 -0.08557 2.88598 D28 -0.24401 0.00058 0.01545 -0.10347 -0.08787 -0.33189 D29 0.92417 -0.00211 0.01318 -0.11131 -0.09810 0.82607 D30 -2.29140 0.00023 0.02031 -0.12073 -0.10040 -2.39179 D31 3.10536 0.00012 0.00107 0.00836 0.00942 3.11478 D32 -0.04278 0.00009 0.00075 0.01027 0.01101 -0.03177 D33 0.01811 -0.00038 -0.00258 -0.00843 -0.01101 0.00709 D34 -3.13003 -0.00041 -0.00290 -0.00652 -0.00942 -3.13945 D35 -3.10277 -0.00011 -0.00106 -0.00911 -0.01018 -3.11295 D36 0.06285 -0.00021 -0.00269 -0.00392 -0.00663 0.05622 D37 -0.01549 0.00040 0.00259 0.00761 0.01021 -0.00528 D38 -3.13306 0.00030 0.00096 0.01280 0.01376 -3.11930 D39 -0.01088 0.00015 0.00110 0.00446 0.00556 -0.00532 D40 3.13141 0.00006 0.00045 0.00326 0.00371 3.13512 D41 3.13726 0.00018 0.00142 0.00255 0.00396 3.14122 D42 -0.00364 0.00009 0.00077 0.00135 0.00212 -0.00152 D43 0.00054 0.00009 0.00043 0.00059 0.00102 0.00156 D44 -3.13543 -0.00018 -0.00091 -0.00442 -0.00533 -3.14075 D45 3.14143 0.00019 0.00109 0.00178 0.00287 -3.13888 D46 0.00547 -0.00008 -0.00025 -0.00322 -0.00347 0.00199 D47 0.00209 -0.00007 -0.00043 -0.00141 -0.00184 0.00025 D48 -3.14017 -0.00020 -0.00104 -0.00637 -0.00741 3.13560 D49 3.13806 0.00019 0.00091 0.00359 0.00450 -3.14063 D50 -0.00420 0.00007 0.00030 -0.00137 -0.00107 -0.00527 D51 0.00558 -0.00018 -0.00112 -0.00278 -0.00390 0.00168 D52 3.12321 -0.00009 0.00051 -0.00796 -0.00745 3.11576 D53 -3.13535 -0.00006 -0.00051 0.00216 0.00165 -3.13370 D54 -0.01772 0.00004 0.00112 -0.00302 -0.00191 -0.01963 Item Value Threshold Converged? Maximum Force 0.014443 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.204803 0.001800 NO RMS Displacement 0.040121 0.001200 NO Predicted change in Energy=-9.381600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222172 -0.049759 -0.000290 2 6 0 -0.106078 -0.000957 1.505261 3 7 0 1.155967 0.184467 2.308300 4 1 0 0.996741 0.693888 3.176996 5 1 0 1.361513 -0.795876 2.590611 6 1 0 1.912046 0.665566 1.809885 7 6 0 -0.691160 -1.381621 1.953454 8 8 0 -1.868851 -1.597548 1.624911 9 8 0 0.141836 -2.143685 2.522621 10 1 0 -0.777141 0.829761 1.724777 11 6 0 0.859438 1.212394 -0.553599 12 6 0 0.097685 2.374601 -0.751020 13 6 0 0.688852 3.542352 -1.228788 14 6 0 2.057001 3.573805 -1.513327 15 6 0 2.827278 2.429540 -1.318312 16 6 0 2.231791 1.258356 -0.840941 17 1 0 2.837549 0.364185 -0.715372 18 1 0 3.890382 2.441380 -1.541545 19 1 0 2.516464 4.485231 -1.884992 20 1 0 0.081584 4.430349 -1.380933 21 1 0 -0.967805 2.363370 -0.533128 22 1 0 -0.734973 -0.248500 -0.491965 23 1 0 0.869160 -0.914026 -0.196247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541691 0.000000 3 N 2.501284 1.507319 0.000000 4 H 3.353820 2.119839 1.019557 0.000000 5 H 2.927039 1.990905 1.040683 1.642043 0.000000 6 H 2.577615 2.147062 1.025441 1.645472 1.745976 7 C 2.534787 1.565066 2.447535 2.941735 2.227674 8 O 3.067459 2.381342 3.576608 3.983875 3.465618 9 O 3.279643 2.384903 2.548467 3.034944 1.819017 10 H 2.178999 1.090233 2.119861 2.296532 2.822447 11 C 1.518318 2.577469 3.055328 3.768957 3.764477 12 C 2.540987 3.282621 3.908463 4.366051 4.776576 13 C 3.824952 4.545545 4.899447 5.255423 5.818978 14 C 4.334293 5.154581 5.186936 5.605104 6.034908 15 C 3.830233 4.741777 4.581042 5.154720 5.275552 16 C 2.540951 3.543468 3.496906 4.241202 4.093019 17 H 2.742789 3.705331 3.464478 4.318310 3.801835 18 H 4.694359 5.587461 5.233735 5.804439 5.826638 19 H 5.420518 6.204629 6.158833 6.504426 7.018192 20 H 4.690129 5.291673 5.726452 5.964341 6.687661 21 H 2.742836 3.238464 4.163141 4.517923 5.016404 22 H 1.094243 2.108482 3.406552 4.165117 3.767910 23 H 1.097247 2.163310 2.749855 3.739042 2.832481 6 7 8 9 10 6 H 0.000000 7 C 3.314856 0.000000 8 O 4.410339 1.241580 0.000000 9 O 3.396104 1.264347 2.268702 0.000000 10 H 2.695540 2.224837 2.663388 3.212858 0.000000 11 C 2.644440 3.926651 4.481656 4.608833 2.831218 12 C 3.573645 4.695281 5.028945 5.579747 3.046542 13 C 4.359545 6.023007 6.411242 6.833982 4.269758 14 C 4.418438 6.642831 7.211362 7.255785 5.103671 15 C 3.706058 6.132602 6.850812 6.548186 4.981116 16 C 2.735053 4.829262 5.572422 5.220665 3.977471 17 H 2.706346 4.756286 5.610305 4.903149 4.386009 18 H 4.277781 6.915264 7.714153 7.182747 5.920468 19 H 5.348577 7.709894 8.279530 8.307131 6.102518 20 H 5.263601 6.744944 7.012477 7.645867 4.831881 21 H 4.082376 4.503841 4.599771 5.557198 2.736137 22 H 3.625015 2.695544 2.754410 3.667185 2.465435 23 H 2.758131 2.697120 3.358649 3.071368 3.072692 11 12 13 14 15 11 C 0.000000 12 C 1.403555 0.000000 13 C 2.431807 1.393335 0.000000 14 C 2.816291 2.420356 1.397779 0.000000 15 C 2.436929 2.788461 2.412308 1.393090 0.000000 16 C 1.402865 2.410082 2.783473 2.417428 1.397912 17 H 2.158368 3.398514 3.870561 3.398183 2.151589 18 H 3.416587 3.874782 3.399964 2.155103 1.086353 19 H 3.902538 3.404577 2.158655 1.086250 2.154900 20 H 3.412444 2.150151 1.086490 2.157191 3.397940 21 H 2.159626 1.087600 2.149059 3.402264 3.876022 22 H 2.163366 2.764252 4.115914 4.842346 4.532590 23 H 2.156260 3.423159 4.577986 4.825587 4.033942 16 17 18 19 20 16 C 0.000000 17 H 1.087314 0.000000 18 H 2.154371 2.470983 0.000000 19 H 3.403498 4.295826 2.486550 0.000000 20 H 3.869951 4.957016 4.299853 2.487113 0.000000 21 H 3.399003 4.302403 4.962356 4.297670 2.468277 22 H 3.345756 3.631556 5.452612 5.909363 4.832045 23 H 2.644171 2.403720 4.711301 5.892151 5.530470 21 22 23 21 H 0.000000 22 H 2.622550 0.000000 23 H 3.772169 1.761708 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.491362 -0.294692 0.770331 2 6 0 -1.431768 -0.172855 -0.445236 3 7 0 -1.268662 1.176225 -1.097456 4 1 0 -1.447716 1.150932 -2.100848 5 1 0 -2.066959 1.699058 -0.682257 6 1 0 -0.346676 1.605264 -0.965563 7 6 0 -2.918195 -0.228145 0.041497 8 8 0 -3.339620 -1.353912 0.352256 9 8 0 -3.479641 0.900454 0.139561 10 1 0 -1.204092 -0.940852 -1.184798 11 6 0 0.987685 -0.191411 0.443160 12 6 0 1.658907 -1.249037 -0.189972 13 6 0 3.008622 -1.142125 -0.518944 14 6 0 3.714245 0.028595 -0.226890 15 6 0 3.060759 1.088781 0.397339 16 6 0 1.707110 0.978650 0.728496 17 1 0 1.213074 1.802869 1.237263 18 1 0 3.601045 2.001085 0.633886 19 1 0 4.766257 0.110608 -0.484732 20 1 0 3.512585 -1.973866 -1.003390 21 1 0 1.121175 -2.165249 -0.422940 22 1 0 -0.723902 -1.268880 1.211070 23 1 0 -0.766076 0.466549 1.511274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4330444 0.4559260 0.4210573 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.4616424005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.70D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009304 0.000334 0.000957 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10046700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 144. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 1173 349. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 848. Iteration 1 A^-1*A deviation from orthogonality is 7.45D-13 for 1188 1181. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00678 SCF Done: E(RB3LYP) = -554.797704435 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000557762 0.001898693 -0.001841408 2 6 0.002795348 0.001910913 -0.002197995 3 7 -0.003339914 0.006800674 0.002298099 4 1 -0.002404236 0.003844659 0.001706474 5 1 0.006023888 -0.008832348 -0.001860193 6 1 0.001194340 -0.003791047 -0.001005729 7 6 -0.000558275 -0.001350978 -0.003040077 8 8 -0.003929595 -0.000065582 -0.000081532 9 8 0.002703087 0.002119220 0.003311087 10 1 -0.000856299 -0.001062909 0.000691259 11 6 0.000229440 -0.000734059 0.002557063 12 6 -0.000897750 -0.000293467 0.000163943 13 6 -0.000476519 0.000897258 -0.000075233 14 6 0.000149309 0.001220711 -0.000172076 15 6 0.000687933 -0.000502402 0.000035830 16 6 -0.000520341 -0.001168786 -0.000391294 17 1 0.000169385 -0.000614916 0.000381377 18 1 0.000159041 -0.000088921 0.000048484 19 1 -0.000020114 0.000144928 -0.000153024 20 1 -0.000123013 0.000090318 -0.000062493 21 1 -0.000150739 -0.000290939 -0.000118286 22 1 0.000000963 -0.000179334 -0.000869390 23 1 -0.000278176 0.000048313 0.000675117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832348 RMS 0.002124784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009014293 RMS 0.001501224 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -7.24D-04 DEPred=-9.38D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1510D+00 Trust test= 7.72D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00243 0.00318 0.00546 0.01209 Eigenvalues --- 0.01756 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.01882 0.03924 0.04112 Eigenvalues --- 0.04477 0.04990 0.05149 0.05428 0.06467 Eigenvalues --- 0.07990 0.09411 0.12952 0.14207 0.15633 Eigenvalues --- 0.15902 0.15961 0.16000 0.16001 0.16005 Eigenvalues --- 0.16026 0.17524 0.18844 0.21974 0.21996 Eigenvalues --- 0.22670 0.23316 0.24321 0.26261 0.26626 Eigenvalues --- 0.28583 0.29513 0.30513 0.34459 0.34762 Eigenvalues --- 0.34783 0.34812 0.34813 0.34813 0.34816 Eigenvalues --- 0.34829 0.35063 0.36627 0.38110 0.38279 Eigenvalues --- 0.39078 0.41581 0.41673 0.41787 0.43273 Eigenvalues --- 0.47529 0.49213 0.81762 RFO step: Lambda=-1.93361604D-03 EMin= 2.25940658D-03 Quartic linear search produced a step of -0.16861. Iteration 1 RMS(Cart)= 0.04612349 RMS(Int)= 0.00243191 Iteration 2 RMS(Cart)= 0.00245614 RMS(Int)= 0.00013480 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00013469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91337 -0.00057 -0.00073 0.00060 -0.00013 2.91325 R2 2.86921 -0.00224 -0.00026 -0.00319 -0.00345 2.86576 R3 2.06782 0.00043 -0.00010 0.00124 0.00113 2.06895 R4 2.07350 -0.00033 0.00017 -0.00176 -0.00159 2.07191 R5 2.84842 0.00161 -0.00103 0.01828 0.01725 2.86567 R6 2.95755 0.00011 -0.00052 0.00758 0.00706 2.96460 R7 2.06024 -0.00015 0.00066 -0.00332 -0.00266 2.05758 R8 1.92668 0.00374 0.00010 0.00691 0.00701 1.93369 R9 1.96661 0.00901 -0.00399 0.03334 0.02936 1.99596 R10 1.93780 -0.00041 0.00048 -0.00254 -0.00205 1.93575 R11 2.34625 0.00376 0.00056 0.00301 0.00357 2.34982 R12 2.38927 0.00200 -0.00348 0.02063 0.01715 2.40642 R13 2.65233 0.00061 0.00004 0.00129 0.00133 2.65366 R14 2.65103 -0.00038 0.00039 -0.00304 -0.00264 2.64839 R15 2.63302 0.00096 0.00037 -0.00043 -0.00006 2.63296 R16 2.05527 0.00013 0.00006 -0.00010 -0.00004 2.05523 R17 2.64142 0.00100 0.00014 0.00120 0.00134 2.64276 R18 2.05317 0.00016 0.00001 0.00037 0.00038 2.05355 R19 2.63256 0.00176 0.00025 0.00195 0.00219 2.63475 R20 2.05271 0.00017 0.00002 0.00026 0.00029 2.05300 R21 2.64167 0.00081 0.00014 0.00089 0.00103 2.64271 R22 2.05291 0.00014 0.00006 -0.00001 0.00005 2.05296 R23 2.05473 0.00064 0.00007 0.00094 0.00100 2.05573 A1 2.00306 -0.00281 -0.00020 -0.01042 -0.01062 1.99244 A2 1.83206 0.00166 -0.00067 0.01057 0.00990 1.84197 A3 1.90168 0.00005 0.00036 -0.00239 -0.00204 1.89964 A4 1.93303 0.00048 0.00070 -0.00124 -0.00051 1.93252 A5 1.92006 0.00118 0.00006 0.00417 0.00420 1.92426 A6 1.86760 -0.00044 -0.00029 0.00005 -0.00024 1.86735 A7 1.92399 -0.00037 -0.00057 0.00683 0.00565 1.92964 A8 1.90851 0.00237 0.00340 0.01123 0.01414 1.92265 A9 1.93029 -0.00057 0.00029 -0.00455 -0.00418 1.92612 A10 1.84311 -0.00170 -0.00375 0.03644 0.03241 1.87552 A11 1.89058 0.00115 0.00000 -0.01434 -0.01407 1.87651 A12 1.96538 -0.00094 0.00035 -0.03364 -0.03305 1.93233 A13 1.96561 -0.00240 -0.00189 -0.00799 -0.01000 1.95561 A14 1.76605 0.00172 0.00574 0.01823 0.02388 1.78993 A15 1.99996 -0.00022 -0.00019 -0.01693 -0.01719 1.98276 A16 1.84459 0.00263 -0.00277 0.04169 0.03877 1.88336 A17 1.87011 0.00169 0.00215 0.00966 0.01169 1.88180 A18 2.01328 -0.00345 -0.00343 -0.04132 -0.04479 1.96849 A19 2.01778 0.00227 -0.00038 0.00450 0.00360 2.02137 A20 1.99801 -0.00465 0.00065 -0.01059 -0.01046 1.98755 A21 2.26429 0.00260 -0.00023 0.01046 0.00971 2.27401 A22 2.10808 -0.00013 0.00020 -0.00443 -0.00437 2.10371 A23 2.10885 -0.00073 -0.00007 0.00133 0.00111 2.10996 A24 2.06575 0.00087 -0.00026 0.00417 0.00376 2.06951 A25 2.10824 -0.00010 0.00006 -0.00047 -0.00041 2.10783 A26 2.08859 -0.00019 -0.00009 -0.00187 -0.00195 2.08664 A27 2.08634 0.00029 0.00002 0.00235 0.00237 2.08871 A28 2.09896 -0.00035 0.00012 -0.00209 -0.00199 2.09697 A29 2.08962 0.00014 -0.00016 0.00167 0.00151 2.09113 A30 2.09461 0.00021 0.00005 0.00042 0.00047 2.09507 A31 2.08774 -0.00009 -0.00011 0.00088 0.00073 2.08847 A32 2.09734 -0.00004 0.00020 -0.00191 -0.00173 2.09561 A33 2.09811 0.00013 -0.00009 0.00103 0.00093 2.09903 A34 2.09489 0.00011 -0.00007 0.00132 0.00123 2.09613 A35 2.09830 0.00006 -0.00007 0.00041 0.00034 2.09864 A36 2.08998 -0.00016 0.00014 -0.00177 -0.00163 2.08834 A37 2.11077 -0.00043 0.00025 -0.00367 -0.00343 2.10734 A38 2.08794 -0.00008 -0.00004 -0.00060 -0.00064 2.08730 A39 2.08415 0.00052 -0.00020 0.00427 0.00408 2.08823 D1 -1.07616 -0.00030 -0.00296 0.04711 0.04414 -1.03203 D2 -3.09508 0.00060 -0.00005 -0.00724 -0.00733 -3.10241 D3 1.01416 0.00053 -0.00314 0.03074 0.02760 1.04176 D4 3.08077 -0.00039 -0.00325 0.04743 0.04420 3.12497 D5 1.06185 0.00051 -0.00034 -0.00691 -0.00726 1.05459 D6 -1.11209 0.00044 -0.00342 0.03106 0.02767 -1.08443 D7 1.08538 -0.00074 -0.00274 0.04319 0.04046 1.12584 D8 -0.93354 0.00016 0.00017 -0.01116 -0.01100 -0.94455 D9 -3.10748 0.00009 -0.00291 0.02682 0.02393 -3.08356 D10 -1.28647 -0.00065 -0.00065 -0.00658 -0.00721 -1.29368 D11 1.82037 -0.00050 -0.00418 0.03019 0.02597 1.84634 D12 0.78390 -0.00007 -0.00114 -0.00090 -0.00202 0.78188 D13 -2.39245 0.00008 -0.00468 0.03587 0.03117 -2.36128 D14 2.84497 0.00043 -0.00103 0.00099 -0.00001 2.84497 D15 -0.33137 0.00057 -0.00456 0.03776 0.03318 -0.29819 D16 2.61346 -0.00150 0.01700 -0.04377 -0.02687 2.58658 D17 -1.70805 0.00151 0.01610 0.01079 0.02683 -1.68121 D18 0.46987 -0.00167 0.01578 -0.03697 -0.02130 0.44857 D19 -1.61011 0.00014 0.01862 -0.00636 0.01234 -1.59777 D20 0.35157 0.00316 0.01772 0.04820 0.06605 0.41762 D21 2.52949 -0.00002 0.01740 0.00044 0.01791 2.54741 D22 0.49926 -0.00131 0.01699 -0.03330 -0.01634 0.48292 D23 2.46094 0.00171 0.01609 0.02126 0.03737 2.49831 D24 -1.64432 -0.00147 0.01576 -0.02650 -0.01077 -1.65509 D25 -1.32725 -0.00090 0.01337 0.09139 0.10496 -1.22229 D26 1.73808 0.00200 0.01376 0.14544 0.15939 1.89747 D27 2.88598 -0.00073 0.01443 0.05752 0.07166 2.95764 D28 -0.33189 0.00217 0.01482 0.11156 0.12610 -0.20579 D29 0.82607 -0.00056 0.01654 0.07036 0.08699 0.91306 D30 -2.39179 0.00234 0.01693 0.12441 0.14143 -2.25036 D31 3.11478 -0.00003 -0.00159 0.01145 0.00982 3.12460 D32 -0.03177 -0.00007 -0.00186 0.01309 0.01120 -0.02057 D33 0.00709 -0.00014 0.00186 -0.02438 -0.02256 -0.01546 D34 -3.13945 -0.00018 0.00159 -0.02274 -0.02118 3.12255 D35 -3.11295 0.00004 0.00172 -0.01219 -0.01056 -3.12351 D36 0.05622 -0.00015 0.00112 -0.01219 -0.01113 0.04509 D37 -0.00528 0.00017 -0.00172 0.02354 0.02183 0.01655 D38 -3.11930 -0.00003 -0.00232 0.02354 0.02126 -3.09804 D39 -0.00532 0.00004 -0.00094 0.01099 0.01002 0.00470 D40 3.13512 0.00000 -0.00063 0.00624 0.00560 3.14072 D41 3.14122 0.00008 -0.00067 0.00937 0.00866 -3.13331 D42 -0.00152 0.00004 -0.00036 0.00461 0.00423 0.00271 D43 0.00156 0.00006 -0.00017 0.00389 0.00371 0.00527 D44 -3.14075 -0.00004 0.00090 -0.00941 -0.00850 3.13393 D45 -3.13888 0.00010 -0.00048 0.00866 0.00815 -3.13074 D46 0.00199 0.00000 0.00059 -0.00465 -0.00407 -0.00208 D47 0.00025 -0.00003 0.00031 -0.00476 -0.00444 -0.00419 D48 3.13560 -0.00002 0.00125 -0.01305 -0.01180 3.12380 D49 -3.14063 0.00006 -0.00076 0.00855 0.00780 -3.13282 D50 -0.00527 0.00008 0.00018 0.00026 0.00044 -0.00484 D51 0.00168 -0.00008 0.00066 -0.00923 -0.00857 -0.00689 D52 3.11576 0.00011 0.00126 -0.00931 -0.00807 3.10769 D53 -3.13370 -0.00010 -0.00028 -0.00099 -0.00126 -3.13496 D54 -0.01963 0.00009 0.00032 -0.00106 -0.00075 -0.02038 Item Value Threshold Converged? Maximum Force 0.009014 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.289507 0.001800 NO RMS Displacement 0.046304 0.001200 NO Predicted change in Energy=-1.115490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223114 -0.059260 -0.014930 2 6 0 -0.100279 -0.021049 1.491908 3 7 0 1.160752 0.211196 2.301521 4 1 0 0.975317 0.738699 3.158509 5 1 0 1.440139 -0.769254 2.577664 6 1 0 1.895809 0.702284 1.784003 7 6 0 -0.707401 -1.393306 1.949562 8 8 0 -1.852166 -1.644475 1.534056 9 8 0 0.075648 -2.086838 2.675821 10 1 0 -0.785849 0.795818 1.711594 11 6 0 0.866599 1.207957 -0.543934 12 6 0 0.103773 2.372655 -0.727013 13 6 0 0.694042 3.545316 -1.193636 14 6 0 2.060070 3.573557 -1.491859 15 6 0 2.826504 2.420759 -1.325831 16 6 0 2.231801 1.244451 -0.858587 17 1 0 2.829739 0.340831 -0.761899 18 1 0 3.884993 2.427502 -1.570319 19 1 0 2.517578 4.486607 -1.862390 20 1 0 0.088829 4.437455 -1.330398 21 1 0 -0.960756 2.357172 -0.504833 22 1 0 -0.732513 -0.246556 -0.515310 23 1 0 0.865711 -0.924248 -0.217343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541623 0.000000 3 N 2.513614 1.516446 0.000000 4 H 3.357568 2.124072 1.023267 0.000000 5 H 2.950726 2.027699 1.056217 1.681477 0.000000 6 H 2.571773 2.143105 1.024354 1.654659 1.732905 7 C 2.550444 1.568800 2.487629 2.972969 2.322904 8 O 3.036289 2.388806 3.620799 4.038939 3.562920 9 O 3.372382 2.387484 2.568756 3.004339 1.899341 10 H 2.174868 1.088825 2.116377 2.280029 2.855617 11 C 1.516494 2.567092 3.029302 3.733645 3.739343 12 C 2.536831 3.270331 3.867961 4.304263 4.751669 13 C 3.821529 4.534540 4.852865 5.186268 5.778830 14 C 4.330484 5.146957 5.148201 5.553290 5.983757 15 C 3.827087 4.740057 4.562300 5.134737 5.228333 16 C 2.538945 3.544702 3.492999 4.239292 4.060734 17 H 2.740899 3.714244 3.490969 4.355086 3.783643 18 H 4.691757 5.590620 5.227298 5.803454 5.779475 19 H 5.416879 6.198666 6.120316 6.452504 6.964125 20 H 4.687103 5.280098 5.674603 5.883617 6.648971 21 H 2.735086 3.222318 4.120878 4.448360 5.004061 22 H 1.094843 2.116482 3.424693 4.169455 3.815772 23 H 1.096406 2.161121 2.778661 3.764808 2.857631 6 7 8 9 10 6 H 0.000000 7 C 3.345985 0.000000 8 O 4.429116 1.243469 0.000000 9 O 3.447829 1.273422 2.283808 0.000000 10 H 2.684266 2.203417 2.669003 3.159369 0.000000 11 C 2.595047 3.932120 4.454895 4.674194 2.826278 12 C 3.508095 4.690898 5.007540 5.609558 3.037211 13 C 4.288753 6.019445 6.391979 6.861214 4.264995 14 C 4.359181 6.646203 7.189549 7.303941 5.106585 15 C 3.672930 6.145224 6.826055 6.625621 4.991541 16 C 2.718477 4.845862 5.545216 5.313993 3.989150 17 H 2.735780 4.782323 5.579702 5.029564 4.404277 18 H 4.264353 6.933846 7.689807 7.274619 5.937181 19 H 5.291869 7.713939 8.259580 8.352757 6.108021 20 H 5.188080 6.737203 6.997316 7.656133 4.824967 21 H 4.017137 4.489358 4.578740 5.562366 2.716794 22 H 3.618730 2.718687 2.721709 3.771350 2.459368 23 H 2.777065 2.718487 3.312549 3.216553 3.067096 11 12 13 14 15 11 C 0.000000 12 C 1.404259 0.000000 13 C 2.432105 1.393301 0.000000 14 C 2.814072 2.419556 1.398488 0.000000 15 C 2.433821 2.788218 2.414435 1.394249 0.000000 16 C 1.401469 2.412189 2.787640 2.419764 1.398459 17 H 2.157159 3.400061 3.875090 3.402316 2.155025 18 H 3.413424 3.874506 3.401995 2.156373 1.086379 19 H 3.900462 3.403576 2.158367 1.086401 2.156631 20 H 3.413666 2.151209 1.086692 2.158282 3.400286 21 H 2.159039 1.087578 2.150463 3.402823 3.875747 22 H 2.161847 2.757618 4.107733 4.831711 4.520853 23 H 2.157072 3.421970 4.578167 4.825053 4.032682 16 17 18 19 20 16 C 0.000000 17 H 1.087846 0.000000 18 H 2.153884 2.474126 0.000000 19 H 3.406003 4.300696 2.488984 0.000000 20 H 3.874301 4.961664 4.302132 2.486816 0.000000 21 H 3.399369 4.301112 4.962005 4.298402 2.471996 22 H 3.335880 3.618766 5.439209 5.897503 4.824824 23 H 2.642092 2.398827 4.709653 5.891705 5.530850 21 22 23 21 H 0.000000 22 H 2.613734 0.000000 23 H 3.766477 1.761355 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.484216 -0.320960 0.781810 2 6 0 -1.432091 -0.145927 -0.421312 3 7 0 -1.234858 1.214698 -1.061163 4 1 0 -1.405355 1.193155 -2.069896 5 1 0 -1.999039 1.791256 -0.614844 6 1 0 -0.301223 1.607876 -0.909380 7 6 0 -2.925864 -0.232254 0.050200 8 8 0 -3.314847 -1.355939 0.413849 9 8 0 -3.541164 0.882241 0.020009 10 1 0 -1.223716 -0.898294 -1.180300 11 6 0 0.987188 -0.199171 0.435553 12 6 0 1.647288 -1.233285 -0.247688 13 6 0 2.993956 -1.118047 -0.586054 14 6 0 3.708596 0.033691 -0.241733 15 6 0 3.068204 1.062859 0.447209 16 6 0 1.716816 0.944612 0.787003 17 1 0 1.232657 1.738052 1.352203 18 1 0 3.618476 1.954607 0.733923 19 1 0 4.760403 0.119203 -0.499908 20 1 0 3.489579 -1.928234 -1.114122 21 1 0 1.100917 -2.135627 -0.512421 22 1 0 -0.705860 -1.313276 1.187844 23 1 0 -0.754007 0.408873 1.554250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243799 0.4540726 0.4210265 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3478829057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.71D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.011118 0.000154 0.000407 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9980928. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 296. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1782 265. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 789. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-11 for 1769 1747. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00675 SCF Done: E(RB3LYP) = -554.797693360 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000279020 0.002076674 0.000464795 2 6 -0.000142477 0.000563478 -0.003344779 3 7 -0.002225359 -0.009467638 -0.000094499 4 1 0.000089533 -0.001122746 0.000024707 5 1 -0.004043513 0.006342414 0.000326008 6 1 0.000987606 -0.000418387 -0.000946357 7 6 0.009750372 -0.002777240 0.009993865 8 8 0.001126590 0.000055468 -0.000253475 9 8 -0.005163840 0.004833760 -0.006958528 10 1 -0.000888779 0.000982973 0.000457830 11 6 -0.001532282 -0.001580591 -0.001483402 12 6 -0.000047127 0.000011807 0.001180350 13 6 -0.000038027 0.000458044 -0.000142963 14 6 0.000185595 0.000450090 -0.000416610 15 6 0.000523400 -0.000141994 -0.000436783 16 6 0.000135714 0.000020644 0.000325559 17 1 0.000196042 0.000007477 0.000561117 18 1 0.000176276 0.000138251 0.000094683 19 1 0.000191075 0.000043163 0.000198135 20 1 -0.000050748 -0.000069588 -0.000102529 21 1 -0.000106746 0.000008585 0.000129673 22 1 0.000200150 -0.000290704 0.000527788 23 1 0.000397523 -0.000123943 -0.000104584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009993865 RMS 0.002653843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009774762 RMS 0.001673460 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 1.11D-05 DEPred=-1.12D-03 R=-9.93D-03 Trust test=-9.93D-03 RLast= 3.42D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51366. Iteration 1 RMS(Cart)= 0.02387146 RMS(Int)= 0.00064774 Iteration 2 RMS(Cart)= 0.00064936 RMS(Int)= 0.00003327 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91325 -0.00071 0.00007 0.00000 0.00007 2.91331 R2 2.86576 -0.00067 0.00177 0.00000 0.00177 2.86753 R3 2.06895 -0.00037 -0.00058 0.00000 -0.00058 2.06837 R4 2.07191 0.00035 0.00082 0.00000 0.00082 2.07272 R5 2.86567 -0.00540 -0.00886 0.00000 -0.00886 2.85681 R6 2.96460 -0.00324 -0.00362 0.00000 -0.00362 2.96098 R7 2.05758 0.00139 0.00137 0.00000 0.00137 2.05895 R8 1.93369 -0.00058 -0.00360 0.00000 -0.00360 1.93009 R9 1.99596 -0.00687 -0.01508 0.00000 -0.01508 1.98088 R10 1.93575 0.00099 0.00106 0.00000 0.00106 1.93680 R11 2.34982 -0.00096 -0.00183 0.00000 -0.00183 2.34798 R12 2.40642 -0.00977 -0.00881 0.00000 -0.00881 2.39761 R13 2.65366 0.00022 -0.00068 0.00000 -0.00068 2.65298 R14 2.64839 0.00068 0.00136 0.00000 0.00135 2.64975 R15 2.63296 0.00086 0.00003 0.00000 0.00003 2.63299 R16 2.05523 0.00013 0.00002 0.00000 0.00002 2.05525 R17 2.64276 0.00062 -0.00069 0.00000 -0.00069 2.64207 R18 2.05355 -0.00001 -0.00020 0.00000 -0.00020 2.05335 R19 2.63475 0.00036 -0.00113 0.00000 -0.00112 2.63362 R20 2.05300 0.00005 -0.00015 0.00000 -0.00015 2.05285 R21 2.64271 0.00057 -0.00053 0.00000 -0.00053 2.64217 R22 2.05296 0.00015 -0.00003 0.00000 -0.00003 2.05293 R23 2.05573 0.00015 -0.00052 0.00000 -0.00052 2.05521 A1 1.99244 -0.00002 0.00546 0.00000 0.00546 1.99790 A2 1.84197 -0.00027 -0.00509 0.00000 -0.00509 1.83688 A3 1.89964 0.00006 0.00105 0.00000 0.00105 1.90069 A4 1.93252 0.00044 0.00026 0.00000 0.00026 1.93278 A5 1.92426 -0.00022 -0.00216 0.00000 -0.00215 1.92211 A6 1.86735 0.00002 0.00013 0.00000 0.00013 1.86748 A7 1.92964 0.00228 -0.00290 0.00000 -0.00276 1.92688 A8 1.92265 0.00311 -0.00726 0.00000 -0.00714 1.91551 A9 1.92612 -0.00168 0.00215 0.00000 0.00213 1.92825 A10 1.87552 -0.00690 -0.01665 0.00000 -0.01659 1.85894 A11 1.87651 0.00144 0.00723 0.00000 0.00716 1.88367 A12 1.93233 0.00162 0.01697 0.00000 0.01692 1.94925 A13 1.95561 0.00020 0.00513 0.00000 0.00516 1.96077 A14 1.78993 -0.00132 -0.01227 0.00000 -0.01224 1.77768 A15 1.98276 0.00040 0.00883 0.00000 0.00885 1.99162 A16 1.88336 -0.00085 -0.01991 0.00000 -0.01988 1.86348 A17 1.88180 0.00042 -0.00601 0.00000 -0.00598 1.87582 A18 1.96849 0.00104 0.02300 0.00000 0.02302 1.99151 A19 2.02137 0.00001 -0.00185 0.00000 -0.00172 2.01966 A20 1.98755 -0.00042 0.00537 0.00000 0.00550 1.99305 A21 2.27401 0.00037 -0.00499 0.00000 -0.00486 2.26915 A22 2.10371 0.00068 0.00224 0.00000 0.00228 2.10599 A23 2.10996 -0.00049 -0.00057 0.00000 -0.00053 2.10943 A24 2.06951 -0.00019 -0.00193 0.00000 -0.00190 2.06761 A25 2.10783 -0.00008 0.00021 0.00000 0.00021 2.10804 A26 2.08664 0.00002 0.00100 0.00000 0.00100 2.08764 A27 2.08871 0.00006 -0.00122 0.00000 -0.00122 2.08749 A28 2.09697 0.00019 0.00102 0.00000 0.00103 2.09800 A29 2.09113 -0.00014 -0.00077 0.00000 -0.00078 2.09035 A30 2.09507 -0.00005 -0.00024 0.00000 -0.00024 2.09483 A31 2.08847 -0.00012 -0.00037 0.00000 -0.00037 2.08811 A32 2.09561 0.00020 0.00089 0.00000 0.00089 2.09650 A33 2.09903 -0.00008 -0.00048 0.00000 -0.00047 2.09856 A34 2.09613 -0.00014 -0.00063 0.00000 -0.00063 2.09550 A35 2.09864 -0.00003 -0.00017 0.00000 -0.00017 2.09846 A36 2.08834 0.00017 0.00084 0.00000 0.00084 2.08918 A37 2.10734 0.00034 0.00176 0.00000 0.00176 2.10910 A38 2.08730 -0.00019 0.00033 0.00000 0.00033 2.08763 A39 2.08823 -0.00015 -0.00209 0.00000 -0.00209 2.08613 D1 -1.03203 -0.00227 -0.02267 0.00000 -0.02267 -1.05469 D2 -3.10241 0.00290 0.00377 0.00000 0.00378 -3.09864 D3 1.04176 -0.00011 -0.01418 0.00000 -0.01418 1.02759 D4 3.12497 -0.00262 -0.02271 0.00000 -0.02271 3.10226 D5 1.05459 0.00255 0.00373 0.00000 0.00373 1.05832 D6 -1.08443 -0.00046 -0.01421 0.00000 -0.01422 -1.09864 D7 1.12584 -0.00253 -0.02078 0.00000 -0.02079 1.10505 D8 -0.94455 0.00264 0.00565 0.00000 0.00566 -0.93889 D9 -3.08356 -0.00037 -0.01229 0.00000 -0.01230 -3.09585 D10 -1.29368 0.00015 0.00370 0.00000 0.00370 -1.28998 D11 1.84634 -0.00036 -0.01334 0.00000 -0.01333 1.83301 D12 0.78188 0.00010 0.00104 0.00000 0.00103 0.78291 D13 -2.36128 -0.00041 -0.01601 0.00000 -0.01600 -2.37728 D14 2.84497 0.00026 0.00000 0.00000 0.00000 2.84496 D15 -0.29819 -0.00025 -0.01704 0.00000 -0.01704 -0.31523 D16 2.58658 0.00000 0.01380 0.00000 0.01383 2.60041 D17 -1.68121 -0.00163 -0.01378 0.00000 -0.01377 -1.69498 D18 0.44857 -0.00101 0.01094 0.00000 0.01097 0.45954 D19 -1.59777 0.00085 -0.00634 0.00000 -0.00636 -1.60413 D20 0.41762 -0.00078 -0.03393 0.00000 -0.03396 0.38366 D21 2.54741 -0.00016 -0.00920 0.00000 -0.00922 2.53818 D22 0.48292 -0.00018 0.00839 0.00000 0.00840 0.49132 D23 2.49831 -0.00181 -0.01919 0.00000 -0.01920 2.47911 D24 -1.65509 -0.00119 0.00553 0.00000 0.00554 -1.64955 D25 -1.22229 0.00020 -0.05391 0.00000 -0.05396 -1.27624 D26 1.89747 -0.00147 -0.08187 0.00000 -0.08192 1.81555 D27 2.95764 -0.00015 -0.03681 0.00000 -0.03674 2.92090 D28 -0.20579 -0.00182 -0.06477 0.00000 -0.06470 -0.27049 D29 0.91306 0.00128 -0.04468 0.00000 -0.04470 0.86836 D30 -2.25036 -0.00039 -0.07265 0.00000 -0.07267 -2.32304 D31 3.12460 -0.00013 -0.00505 0.00000 -0.00503 3.11956 D32 -0.02057 -0.00022 -0.00575 0.00000 -0.00574 -0.02632 D33 -0.01546 0.00036 0.01159 0.00000 0.01160 -0.00387 D34 3.12255 0.00027 0.01088 0.00000 0.01089 3.13344 D35 -3.12351 0.00019 0.00542 0.00000 0.00544 -3.11806 D36 0.04509 -0.00004 0.00572 0.00000 0.00574 0.05082 D37 0.01655 -0.00031 -0.01121 0.00000 -0.01122 0.00533 D38 -3.09804 -0.00054 -0.01092 0.00000 -0.01093 -3.10897 D39 0.00470 -0.00019 -0.00515 0.00000 -0.00514 -0.00044 D40 3.14072 -0.00013 -0.00288 0.00000 -0.00287 3.13785 D41 -3.13331 -0.00010 -0.00445 0.00000 -0.00444 -3.13774 D42 0.00271 -0.00004 -0.00218 0.00000 -0.00217 0.00055 D43 0.00527 -0.00004 -0.00191 0.00000 -0.00191 0.00337 D44 3.13393 0.00019 0.00437 0.00000 0.00436 3.13830 D45 -3.13074 -0.00009 -0.00418 0.00000 -0.00418 -3.13491 D46 -0.00208 0.00013 0.00209 0.00000 0.00209 0.00001 D47 -0.00419 0.00008 0.00228 0.00000 0.00228 -0.00191 D48 3.12380 0.00028 0.00606 0.00000 0.00606 3.12986 D49 -3.13282 -0.00015 -0.00401 0.00000 -0.00401 -3.13684 D50 -0.00484 0.00005 -0.00022 0.00000 -0.00022 -0.00506 D51 -0.00689 0.00009 0.00440 0.00000 0.00440 -0.00249 D52 3.10769 0.00032 0.00415 0.00000 0.00415 3.11184 D53 -3.13496 -0.00010 0.00064 0.00000 0.00064 -3.13432 D54 -0.02038 0.00013 0.00039 0.00000 0.00039 -0.01999 Item Value Threshold Converged? Maximum Force 0.009775 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.146452 0.001800 NO RMS Displacement 0.023844 0.001200 NO Predicted change in Energy=-4.344671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222514 -0.054321 -0.007506 2 6 0 -0.103423 -0.010671 1.498671 3 7 0 1.158230 0.197506 2.305089 4 1 0 0.986297 0.715866 3.168176 5 1 0 1.399540 -0.783572 2.584477 6 1 0 1.904162 0.683658 1.797462 7 6 0 -0.699308 -1.387227 1.951587 8 8 0 -1.861946 -1.619863 1.580161 9 8 0 0.111993 -2.117486 2.598322 10 1 0 -0.781568 0.813359 1.718238 11 6 0 0.862822 1.210358 -0.548975 12 6 0 0.100594 2.373827 -0.739442 13 6 0 0.691377 3.543958 -1.211782 14 6 0 2.058524 3.573761 -1.502939 15 6 0 2.826932 2.425248 -1.322003 16 6 0 2.231790 1.251575 -0.849562 17 1 0 2.833784 0.352699 -0.738029 18 1 0 3.887858 2.434504 -1.555548 19 1 0 2.517099 4.485949 -1.874045 20 1 0 0.085137 4.434022 -1.356463 21 1 0 -0.964437 2.360577 -0.519483 22 1 0 -0.733891 -0.247508 -0.503466 23 1 0 0.867373 -0.918946 -0.206586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541658 0.000000 3 N 2.507404 1.511758 0.000000 4 H 3.355817 2.121931 1.021361 0.000000 5 H 2.938634 2.008792 1.048238 1.661262 0.000000 6 H 2.574969 2.145173 1.024913 1.649962 1.739771 7 C 2.542526 1.566882 2.467141 2.957085 2.273787 8 O 3.052307 2.385067 3.598584 4.011223 3.513591 9 O 3.325538 2.386275 2.557300 3.019441 1.853994 10 H 2.176979 1.089548 2.118133 2.288487 2.838625 11 C 1.517431 2.572430 3.042831 3.751931 3.752646 12 C 2.538995 3.276675 3.888976 4.336218 4.764962 13 C 3.823313 4.540225 4.876994 5.221984 5.800051 14 C 4.332462 5.150905 5.168240 5.580013 6.010622 15 C 3.828728 4.740979 4.572002 5.145059 5.253052 16 C 2.540003 3.544105 3.495056 4.240337 4.077633 17 H 2.741908 3.709724 3.477375 4.336305 3.793048 18 H 4.693126 5.589047 5.230635 5.803994 5.804097 19 H 5.418776 6.201769 6.140231 6.479265 6.992511 20 H 4.688686 5.286080 5.701453 5.925296 6.669479 21 H 2.739107 3.230651 4.142801 4.484336 5.010851 22 H 1.094535 2.112377 3.415573 4.167504 3.791343 23 H 1.096838 2.162247 2.763978 3.751770 2.844567 6 7 8 9 10 6 H 0.000000 7 C 3.330222 0.000000 8 O 4.420068 1.242499 0.000000 9 O 3.420476 1.268761 2.276118 0.000000 10 H 2.690028 2.214451 2.665867 3.187923 0.000000 11 C 2.620605 3.929442 4.468527 4.641527 2.828760 12 C 3.541950 4.693294 5.018135 5.595774 3.041950 13 C 4.325241 6.021419 6.401519 6.848688 4.267406 14 C 4.389665 6.644606 7.200647 7.280083 5.105088 15 C 3.689945 6.138870 6.838937 6.586066 4.986234 16 C 2.727013 4.837463 5.559441 5.266119 3.983209 17 H 2.720743 4.769079 5.595970 4.963990 4.395023 18 H 4.271204 6.924429 7.702649 7.227199 5.928686 19 H 5.321002 7.711999 8.269734 8.330183 6.105212 20 H 5.226980 6.741327 7.004600 7.652666 4.828475 21 H 4.050821 4.496945 4.588892 5.561696 2.726668 22 H 3.622245 2.706925 2.738132 3.719331 2.462454 23 H 2.767577 2.707672 3.336605 3.142389 3.069990 11 12 13 14 15 11 C 0.000000 12 C 1.403897 0.000000 13 C 2.431952 1.393319 0.000000 14 C 2.815212 2.419970 1.398124 0.000000 15 C 2.435418 2.788358 2.413350 1.393654 0.000000 16 C 1.402186 2.411134 2.785515 2.418567 1.398178 17 H 2.157779 3.399306 3.872787 3.400199 2.153260 18 H 3.415049 3.874671 3.400963 2.155721 1.086366 19 H 3.901530 3.404097 2.158518 1.086323 2.155745 20 H 3.413040 2.150665 1.086588 2.157721 3.399089 21 H 2.159340 1.087589 2.149742 3.402542 3.875914 22 H 2.162622 2.761059 4.111972 4.837212 4.526929 23 H 2.156662 3.422607 4.578090 4.825328 4.033319 16 17 18 19 20 16 C 0.000000 17 H 1.087573 0.000000 18 H 2.154135 2.472513 0.000000 19 H 3.404723 4.298206 2.487739 0.000000 20 H 3.872084 4.959306 4.300976 2.486971 0.000000 21 H 3.399221 4.301839 4.962224 4.298039 2.470084 22 H 3.341002 3.625406 5.446157 5.903646 4.828575 23 H 2.643145 2.401309 4.710484 5.891936 5.530677 21 22 23 21 H 0.000000 22 H 2.618304 0.000000 23 H 3.769444 1.761537 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.487832 -0.307330 0.776118 2 6 0 -1.431846 -0.160085 -0.433784 3 7 0 -1.252318 1.194501 -1.080529 4 1 0 -1.427048 1.170677 -2.086551 5 1 0 -2.034771 1.743786 -0.650582 6 1 0 -0.324569 1.606419 -0.938926 7 6 0 -2.921934 -0.230658 0.045567 8 8 0 -3.327231 -1.355852 0.382429 9 8 0 -3.510421 0.892803 0.081251 10 1 0 -1.213379 -0.920814 -1.182569 11 6 0 0.987546 -0.195174 0.439547 12 6 0 1.653583 -1.241764 -0.217696 13 6 0 3.001838 -1.130807 -0.551215 14 6 0 3.711624 0.031210 -0.233927 15 6 0 3.064268 1.076896 0.421620 16 6 0 1.711699 0.962832 0.756954 17 1 0 1.222277 1.772644 1.293132 18 1 0 3.609231 1.979752 0.682498 19 1 0 4.763545 0.115011 -0.491873 20 1 0 3.501926 -1.952427 -1.056712 21 1 0 1.111806 -2.151543 -0.465953 22 1 0 -0.714961 -1.290375 1.200429 23 1 0 -0.760289 0.439028 1.532274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4287635 0.4550335 0.4209762 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9061771065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.70D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005253 0.000103 0.000160 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005853 -0.000051 -0.000246 Ang= 0.67 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9959052. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 1430 787. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 5.97D-13 for 1186 1172. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798180563 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000185791 0.001974383 -0.000720517 2 6 0.001351758 0.001314724 -0.002643709 3 7 -0.002969685 -0.001162809 0.001042810 4 1 -0.001240188 0.001383558 0.000839513 5 1 0.001015709 -0.001413551 -0.000776240 6 1 0.001082294 -0.002127610 -0.000949087 7 6 0.004971163 -0.002207588 0.003176926 8 8 -0.001392706 -0.000011349 -0.000256445 9 8 -0.001359580 0.003621608 -0.001484665 10 1 -0.000859194 -0.000073451 0.000556853 11 6 -0.000604331 -0.001154024 0.000603594 12 6 -0.000488058 -0.000154232 0.000660015 13 6 -0.000260520 0.000682847 -0.000107133 14 6 0.000170266 0.000842227 -0.000290423 15 6 0.000606936 -0.000325470 -0.000190355 16 6 -0.000209397 -0.000589910 -0.000047846 17 1 0.000179710 -0.000315903 0.000469331 18 1 0.000166565 0.000021062 0.000070146 19 1 0.000081354 0.000096137 0.000019149 20 1 -0.000087853 0.000012284 -0.000080497 21 1 -0.000129709 -0.000144269 0.000002057 22 1 0.000100911 -0.000230779 -0.000184946 23 1 0.000060344 -0.000037884 0.000291469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971163 RMS 0.001240755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004486806 RMS 0.000970175 Search for a local minimum. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 ITU= 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00241 0.00319 0.00812 0.01247 Eigenvalues --- 0.01758 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01911 0.04056 0.04430 Eigenvalues --- 0.04781 0.05076 0.05199 0.05530 0.06714 Eigenvalues --- 0.08291 0.09363 0.12943 0.14516 0.15587 Eigenvalues --- 0.15880 0.15920 0.15999 0.16003 0.16004 Eigenvalues --- 0.16016 0.17672 0.19951 0.21949 0.21996 Eigenvalues --- 0.22456 0.23327 0.24499 0.26377 0.26718 Eigenvalues --- 0.28461 0.30197 0.30623 0.34738 0.34782 Eigenvalues --- 0.34810 0.34813 0.34813 0.34814 0.34824 Eigenvalues --- 0.34888 0.35746 0.36753 0.37892 0.38276 Eigenvalues --- 0.38949 0.40960 0.41670 0.41786 0.42129 Eigenvalues --- 0.47494 0.52672 0.81996 RFO step: Lambda=-6.92961054D-04 EMin= 2.10175190D-03 Quartic linear search produced a step of 0.01312. Iteration 1 RMS(Cart)= 0.03328895 RMS(Int)= 0.00121965 Iteration 2 RMS(Cart)= 0.00126954 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00002179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91331 -0.00066 0.00000 0.00083 0.00083 2.91414 R2 2.86753 -0.00149 -0.00002 -0.00370 -0.00372 2.86380 R3 2.06837 0.00004 0.00001 0.00058 0.00059 2.06896 R4 2.07272 0.00001 -0.00001 -0.00035 -0.00036 2.07236 R5 2.85681 -0.00213 0.00011 -0.00095 -0.00084 2.85597 R6 2.96098 -0.00166 0.00005 0.00376 0.00380 2.96478 R7 2.05895 0.00059 -0.00002 -0.00055 -0.00056 2.05838 R8 1.93009 0.00161 0.00004 0.00290 0.00294 1.93303 R9 1.98088 0.00136 0.00019 0.01473 0.01492 1.99580 R10 1.93680 0.00025 -0.00001 0.00002 0.00001 1.93681 R11 2.34798 0.00138 0.00002 -0.00095 -0.00093 2.34705 R12 2.39761 -0.00371 0.00011 -0.00239 -0.00228 2.39533 R13 2.65298 0.00041 0.00001 0.00076 0.00077 2.65375 R14 2.64975 0.00013 -0.00002 0.00003 0.00001 2.64976 R15 2.63299 0.00091 0.00000 0.00099 0.00099 2.63398 R16 2.05525 0.00013 0.00000 0.00023 0.00023 2.05547 R17 2.64207 0.00081 0.00001 0.00166 0.00166 2.64374 R18 2.05335 0.00007 0.00000 0.00018 0.00019 2.05354 R19 2.63362 0.00108 0.00001 0.00136 0.00138 2.63500 R20 2.05285 0.00011 0.00000 0.00019 0.00020 2.05305 R21 2.64217 0.00069 0.00001 0.00154 0.00154 2.64372 R22 2.05293 0.00014 0.00000 0.00025 0.00025 2.05319 R23 2.05521 0.00041 0.00001 0.00062 0.00063 2.05584 A1 1.99790 -0.00147 -0.00007 -0.00411 -0.00418 1.99372 A2 1.83688 0.00073 0.00006 0.00445 0.00452 1.84140 A3 1.90069 0.00006 -0.00001 -0.00321 -0.00323 1.89747 A4 1.93278 0.00047 0.00000 0.00261 0.00261 1.93539 A5 1.92211 0.00049 0.00003 0.00116 0.00117 1.92328 A6 1.86748 -0.00022 0.00000 -0.00067 -0.00067 1.86681 A7 1.92688 0.00105 0.00004 0.00329 0.00330 1.93018 A8 1.91551 0.00273 0.00009 0.00390 0.00398 1.91950 A9 1.92825 -0.00117 -0.00003 0.00439 0.00433 1.93257 A10 1.85894 -0.00449 0.00021 -0.01898 -0.01876 1.84017 A11 1.88367 0.00134 -0.00009 0.00764 0.00750 1.89117 A12 1.94925 0.00043 -0.00021 -0.00093 -0.00114 1.94811 A13 1.96077 -0.00111 -0.00006 0.00136 0.00130 1.96207 A14 1.77768 -0.00017 0.00015 -0.01879 -0.01871 1.75897 A15 1.99162 0.00016 -0.00011 0.00087 0.00069 1.99230 A16 1.86348 0.00101 0.00025 0.01964 0.01991 1.88339 A17 1.87582 0.00106 0.00007 0.00760 0.00766 1.88349 A18 1.99151 -0.00102 -0.00029 -0.01048 -0.01091 1.98060 A19 2.01966 0.00116 0.00002 0.00733 0.00732 2.02698 A20 1.99305 -0.00263 -0.00007 -0.00667 -0.00676 1.98629 A21 2.26915 0.00151 0.00006 -0.00006 -0.00002 2.26913 A22 2.10599 0.00025 -0.00003 -0.00075 -0.00079 2.10521 A23 2.10943 -0.00061 0.00001 -0.00006 -0.00006 2.10937 A24 2.06761 0.00036 0.00002 0.00092 0.00094 2.06855 A25 2.10804 -0.00009 0.00000 -0.00016 -0.00016 2.10788 A26 2.08764 -0.00009 -0.00001 -0.00105 -0.00106 2.08658 A27 2.08749 0.00018 0.00002 0.00120 0.00122 2.08871 A28 2.09800 -0.00009 -0.00001 -0.00025 -0.00027 2.09773 A29 2.09035 0.00000 0.00001 0.00005 0.00006 2.09041 A30 2.09483 0.00009 0.00000 0.00020 0.00020 2.09504 A31 2.08811 -0.00011 0.00000 -0.00012 -0.00011 2.08799 A32 2.09650 0.00008 -0.00001 -0.00015 -0.00016 2.09634 A33 2.09856 0.00003 0.00001 0.00025 0.00026 2.09882 A34 2.09550 -0.00002 0.00001 0.00016 0.00017 2.09567 A35 2.09846 0.00002 0.00000 0.00019 0.00019 2.09865 A36 2.08918 0.00000 -0.00001 -0.00035 -0.00036 2.08883 A37 2.10910 -0.00006 -0.00002 -0.00059 -0.00061 2.10849 A38 2.08763 -0.00013 0.00000 -0.00038 -0.00039 2.08724 A39 2.08613 0.00020 0.00003 0.00106 0.00108 2.08722 D1 -1.05469 -0.00137 0.00028 0.00424 0.00450 -1.05019 D2 -3.09864 0.00184 -0.00005 0.02310 0.02307 -3.07557 D3 1.02759 0.00021 0.00018 0.01862 0.01878 1.04637 D4 3.10226 -0.00159 0.00028 0.00031 0.00058 3.10285 D5 1.05832 0.00162 -0.00005 0.01918 0.01914 1.07746 D6 -1.09864 0.00000 0.00018 0.01469 0.01486 -1.08378 D7 1.10505 -0.00173 0.00026 0.00032 0.00058 1.10563 D8 -0.93889 0.00148 -0.00007 0.01919 0.01914 -0.91975 D9 -3.09585 -0.00014 0.00015 0.01470 0.01486 -3.08100 D10 -1.28998 -0.00027 -0.00005 0.00482 0.00478 -1.28521 D11 1.83301 -0.00044 0.00017 0.01165 0.01181 1.84482 D12 0.78291 0.00001 -0.00001 0.00967 0.00965 0.79256 D13 -2.37728 -0.00016 0.00020 0.01649 0.01669 -2.36059 D14 2.84496 0.00035 0.00000 0.01117 0.01118 2.85614 D15 -0.31523 0.00017 0.00021 0.01800 0.01821 -0.29702 D16 2.60041 -0.00070 -0.00017 -0.08953 -0.08969 2.51072 D17 -1.69498 -0.00008 0.00017 -0.07645 -0.07631 -1.77129 D18 0.45954 -0.00136 -0.00014 -0.10149 -0.10158 0.35796 D19 -1.60413 0.00050 0.00008 -0.09427 -0.09416 -1.69830 D20 0.38366 0.00112 0.00042 -0.08118 -0.08079 0.30287 D21 2.53818 -0.00016 0.00011 -0.10622 -0.10606 2.43213 D22 0.49132 -0.00073 -0.00010 -0.10166 -0.10178 0.38954 D23 2.47911 -0.00012 0.00024 -0.08858 -0.08841 2.39070 D24 -1.64955 -0.00139 -0.00007 -0.11362 -0.11368 -1.76323 D25 -1.27624 -0.00036 0.00067 0.03111 0.03179 -1.24445 D26 1.81555 0.00025 0.00102 0.04219 0.04321 1.85876 D27 2.92090 -0.00050 0.00046 0.03608 0.03655 2.95745 D28 -0.27049 0.00011 0.00081 0.04715 0.04798 -0.22252 D29 0.86836 0.00036 0.00055 0.03883 0.03936 0.90772 D30 -2.32304 0.00097 0.00090 0.04991 0.05079 -2.27225 D31 3.11956 -0.00008 0.00006 0.00125 0.00131 3.12087 D32 -0.02632 -0.00014 0.00007 0.00011 0.00018 -0.02613 D33 -0.00387 0.00010 -0.00014 -0.00541 -0.00556 -0.00942 D34 3.13344 0.00004 -0.00014 -0.00654 -0.00668 3.12676 D35 -3.11806 0.00011 -0.00007 -0.00012 -0.00019 -3.11825 D36 0.05082 -0.00011 -0.00007 -0.00373 -0.00380 0.04702 D37 0.00533 -0.00006 0.00014 0.00654 0.00668 0.01201 D38 -3.10897 -0.00028 0.00014 0.00294 0.00307 -3.10590 D39 -0.00044 -0.00008 0.00006 0.00103 0.00109 0.00066 D40 3.13785 -0.00007 0.00004 -0.00024 -0.00021 3.13764 D41 -3.13774 -0.00001 0.00006 0.00217 0.00223 -3.13552 D42 0.00055 0.00000 0.00003 0.00090 0.00092 0.00147 D43 0.00337 0.00001 0.00002 0.00233 0.00235 0.00572 D44 3.13830 0.00007 -0.00005 -0.00035 -0.00040 3.13789 D45 -3.13491 0.00000 0.00005 0.00361 0.00366 -3.13126 D46 0.00001 0.00007 -0.00003 0.00093 0.00090 0.00092 D47 -0.00191 0.00003 -0.00003 -0.00121 -0.00123 -0.00315 D48 3.12986 0.00013 -0.00008 -0.00077 -0.00085 3.12901 D49 -3.13684 -0.00004 0.00005 0.00148 0.00153 -3.13531 D50 -0.00506 0.00006 0.00000 0.00191 0.00191 -0.00315 D51 -0.00249 0.00000 -0.00005 -0.00330 -0.00335 -0.00584 D52 3.11184 0.00021 -0.00005 0.00028 0.00023 3.11207 D53 -3.13432 -0.00010 -0.00001 -0.00373 -0.00374 -3.13806 D54 -0.01999 0.00011 0.00000 -0.00015 -0.00015 -0.02015 Item Value Threshold Converged? Maximum Force 0.004487 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.152378 0.001800 NO RMS Displacement 0.033303 0.001200 NO Predicted change in Energy=-3.790973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217441 -0.051694 -0.016426 2 6 0 -0.109562 -0.008593 1.489987 3 7 0 1.148275 0.200978 2.301159 4 1 0 0.989442 0.790327 3.122012 5 1 0 1.332123 -0.782851 2.638352 6 1 0 1.927426 0.603023 1.770371 7 6 0 -0.679964 -1.394319 1.954570 8 8 0 -1.824395 -1.674434 1.561638 9 8 0 0.133879 -2.076574 2.646578 10 1 0 -0.800000 0.804234 1.711513 11 6 0 0.860972 1.212502 -0.549619 12 6 0 0.101888 2.380042 -0.730497 13 6 0 0.695621 3.551479 -1.197412 14 6 0 2.062626 3.577610 -1.493769 15 6 0 2.826645 2.423300 -1.326000 16 6 0 2.227888 1.247861 -0.860147 17 1 0 2.825426 0.344457 -0.758423 18 1 0 3.886684 2.429228 -1.564248 19 1 0 2.523386 4.490429 -1.860900 20 1 0 0.092058 4.444615 -1.334919 21 1 0 -0.962766 2.367579 -0.508088 22 1 0 -0.736508 -0.245429 -0.517558 23 1 0 0.862865 -0.916496 -0.211818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542099 0.000000 3 N 2.510278 1.511315 0.000000 4 H 3.339877 2.123580 1.022918 0.000000 5 H 2.970682 1.999168 1.056134 1.681144 0.000000 6 H 2.558388 2.145230 1.024916 1.655848 1.740237 7 C 2.548098 1.568895 2.451031 2.987058 2.211322 8 O 3.048388 2.391822 3.591773 4.053085 3.452223 9 O 3.346448 2.381914 2.517053 3.029381 1.763399 10 H 2.180269 1.089250 2.123058 2.278553 2.814927 11 C 1.515460 2.567684 3.038529 3.698055 3.790327 12 C 2.537043 3.268155 3.877394 4.261076 4.781894 13 C 3.821811 4.532609 4.865260 5.134950 5.822769 14 C 4.331177 5.146072 5.161314 5.497827 6.051585 15 C 3.827339 4.739747 4.572955 5.082000 5.313105 16 C 2.538229 3.544782 3.500769 4.195316 4.143149 17 H 2.740270 3.714047 3.492057 4.315948 3.877997 18 H 4.691915 5.589392 5.235013 5.748134 5.874103 19 H 5.417596 6.196939 6.132948 6.393211 7.033481 20 H 4.687317 5.277481 5.687277 5.832954 6.682144 21 H 2.736330 3.219697 4.128259 4.413215 5.009172 22 H 1.094845 2.116456 3.420065 4.159106 3.811538 23 H 1.096646 2.160102 2.765006 3.747491 2.891632 6 7 8 9 10 6 H 0.000000 7 C 3.289649 0.000000 8 O 4.393922 1.242008 0.000000 9 O 3.341376 1.267552 2.274566 0.000000 10 H 2.735471 2.215202 2.686195 3.169469 0.000000 11 C 2.625098 3.929500 4.472472 4.643529 2.835177 12 C 3.569975 4.697519 5.040161 5.591698 3.043022 13 C 4.361017 6.023964 6.424407 6.838625 4.271543 14 C 4.418264 6.643262 7.213072 7.268586 5.114692 15 C 3.702636 6.134547 6.838279 6.578847 5.000041 16 C 2.725017 4.833152 5.552104 5.266296 3.997292 17 H 2.695933 4.761453 5.574894 4.969894 4.410860 18 H 4.277078 6.917794 7.695949 7.219201 5.944428 19 H 5.352870 7.710352 8.283870 8.315806 6.115150 20 H 5.269652 6.746104 7.036022 7.640680 4.830000 21 H 4.081451 4.505168 4.622125 5.559231 2.719774 22 H 3.612621 2.726640 2.747473 3.757981 2.464666 23 H 2.715014 2.702198 3.307716 3.169800 3.070054 11 12 13 14 15 11 C 0.000000 12 C 1.404306 0.000000 13 C 2.432650 1.393841 0.000000 14 C 2.815870 2.421001 1.399004 0.000000 15 C 2.435707 2.789408 2.414661 1.394383 0.000000 16 C 1.402190 2.412160 2.787157 2.420024 1.398994 17 H 2.157818 3.400300 3.874760 3.402334 2.154932 18 H 3.415381 3.875854 3.402484 2.156603 1.086499 19 H 3.902291 3.405172 2.159298 1.086427 2.156642 20 H 3.413866 2.151252 1.086687 2.158719 3.400553 21 H 2.159154 1.087709 2.151054 3.404224 3.877077 22 H 2.162992 2.764299 4.114572 4.837743 4.524572 23 H 2.155631 3.422758 4.578446 4.824916 4.031386 16 17 18 19 20 16 C 0.000000 17 H 1.087905 0.000000 18 H 2.154760 2.474246 0.000000 19 H 3.406328 4.300670 2.489002 0.000000 20 H 3.873811 4.961345 4.302739 2.487993 0.000000 21 H 3.399704 4.301870 4.963511 4.299983 2.471919 22 H 3.336904 3.618474 5.442725 5.904221 4.832299 23 H 2.639708 2.395918 4.708122 5.891658 5.531457 21 22 23 21 H 0.000000 22 H 2.622802 0.000000 23 H 3.769065 1.761193 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.482737 -0.328814 0.778890 2 6 0 -1.427386 -0.174373 -0.430181 3 7 0 -1.254607 1.184074 -1.069590 4 1 0 -1.347829 1.150722 -2.087705 5 1 0 -2.095498 1.692821 -0.682939 6 1 0 -0.364009 1.640993 -0.849333 7 6 0 -2.921174 -0.224378 0.046821 8 8 0 -3.338999 -1.332264 0.421782 9 8 0 -3.502520 0.901827 0.027125 10 1 0 -1.220181 -0.935776 -1.181045 11 6 0 0.988697 -0.203647 0.438546 12 6 0 1.656996 -1.237474 -0.237214 13 6 0 3.004128 -1.115470 -0.573583 14 6 0 3.710463 0.044914 -0.239196 15 6 0 3.061135 1.076067 0.438595 16 6 0 1.709766 0.950066 0.777873 17 1 0 1.218150 1.747561 1.330914 18 1 0 3.603140 1.976701 0.713494 19 1 0 4.761332 0.137221 -0.498957 20 1 0 3.506175 -1.927117 -1.093262 21 1 0 1.117411 -2.145690 -0.496252 22 1 0 -0.703746 -1.315480 1.198808 23 1 0 -0.759874 0.411666 1.538836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4372661 0.4544777 0.4216214 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.2507573094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001208 0.000190 -0.000077 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 7.48D-15 for 1431 802. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-13 for 1761 1734. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798629127 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000832789 0.001407899 0.000444331 2 6 0.002181947 -0.000839595 -0.002646638 3 7 -0.001748969 0.001098465 0.000459312 4 1 0.000149793 0.000211988 -0.000466610 5 1 0.000302943 -0.000647965 0.000216408 6 1 0.000131740 -0.000782438 -0.000083629 7 6 0.001642408 0.000580259 0.001746985 8 8 -0.000703314 -0.000064261 -0.000431967 9 8 -0.000485141 -0.000631091 0.000052012 10 1 -0.000697672 0.000228339 0.000509518 11 6 -0.000633336 -0.000571468 -0.000842153 12 6 0.000042672 0.000026477 0.000588782 13 6 0.000108996 0.000226436 -0.000083960 14 6 -0.000157641 0.000226786 -0.000185270 15 6 0.000147565 -0.000367640 -0.000056416 16 6 -0.000123165 0.000128617 0.000252689 17 1 0.000135581 -0.000034784 0.000336037 18 1 0.000057038 0.000047067 0.000017511 19 1 0.000080610 0.000022771 0.000101405 20 1 -0.000013812 -0.000023764 -0.000037049 21 1 -0.000020724 0.000034661 0.000065992 22 1 0.000208261 -0.000176132 0.000080440 23 1 0.000227008 -0.000100625 -0.000037729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646638 RMS 0.000681397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420088 RMS 0.000342119 Search for a local minimum. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 15 17 18 DE= -4.49D-04 DEPred=-3.79D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 4.2426D-01 9.3756D-01 Trust test= 1.18D+00 RLast= 3.13D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00240 0.00320 0.00787 0.01260 Eigenvalues --- 0.01758 0.01760 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.01913 0.03914 0.04404 Eigenvalues --- 0.04640 0.05159 0.05243 0.05646 0.06699 Eigenvalues --- 0.08372 0.09324 0.12950 0.14301 0.15705 Eigenvalues --- 0.15827 0.15986 0.15999 0.16002 0.16004 Eigenvalues --- 0.16047 0.17094 0.18567 0.21979 0.21998 Eigenvalues --- 0.22579 0.23326 0.24462 0.26647 0.27281 Eigenvalues --- 0.28449 0.29721 0.30601 0.34669 0.34760 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34816 Eigenvalues --- 0.34884 0.35979 0.36774 0.38203 0.38271 Eigenvalues --- 0.39064 0.41421 0.41770 0.41785 0.42555 Eigenvalues --- 0.47524 0.55599 0.81945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.48709798D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44254 -0.44254 Iteration 1 RMS(Cart)= 0.04124771 RMS(Int)= 0.00203795 Iteration 2 RMS(Cart)= 0.00211783 RMS(Int)= 0.00003373 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00003349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91414 -0.00085 0.00037 -0.00169 -0.00133 2.91282 R2 2.86380 -0.00044 -0.00165 -0.00106 -0.00271 2.86109 R3 2.06896 -0.00019 0.00026 -0.00053 -0.00027 2.06869 R4 2.07236 0.00022 -0.00016 0.00085 0.00069 2.07305 R5 2.85597 -0.00093 -0.00037 -0.00148 -0.00186 2.85412 R6 2.96478 0.00035 0.00168 0.00463 0.00632 2.97110 R7 2.05838 0.00071 -0.00025 0.00189 0.00164 2.06003 R8 1.93303 -0.00028 0.00130 -0.00281 -0.00151 1.93152 R9 1.99580 0.00073 0.00660 0.00775 0.01435 2.01015 R10 1.93681 -0.00016 0.00000 -0.00218 -0.00218 1.93463 R11 2.34705 0.00080 -0.00041 -0.00066 -0.00107 2.34599 R12 2.39533 0.00006 -0.00101 0.00149 0.00048 2.39580 R13 2.65375 0.00009 0.00034 -0.00030 0.00005 2.65380 R14 2.64976 -0.00005 0.00000 -0.00079 -0.00078 2.64897 R15 2.63398 0.00033 0.00044 -0.00033 0.00011 2.63408 R16 2.05547 0.00003 0.00010 -0.00006 0.00004 2.05551 R17 2.64374 0.00008 0.00074 -0.00066 0.00007 2.64380 R18 2.05354 0.00000 0.00008 -0.00015 -0.00007 2.05347 R19 2.63500 0.00027 0.00061 -0.00071 -0.00010 2.63490 R20 2.05305 0.00002 0.00009 -0.00010 -0.00001 2.05304 R21 2.64372 -0.00003 0.00068 -0.00087 -0.00019 2.64353 R22 2.05319 0.00005 0.00011 0.00000 0.00011 2.05330 R23 2.05584 0.00013 0.00028 0.00006 0.00034 2.05618 A1 1.99372 -0.00074 -0.00185 -0.00028 -0.00214 1.99158 A2 1.84140 0.00028 0.00200 0.00088 0.00288 1.84428 A3 1.89747 0.00018 -0.00143 -0.00011 -0.00154 1.89592 A4 1.93539 0.00033 0.00115 0.00225 0.00340 1.93879 A5 1.92328 0.00011 0.00052 -0.00120 -0.00070 1.92258 A6 1.86681 -0.00012 -0.00030 -0.00157 -0.00186 1.86495 A7 1.93018 0.00028 0.00146 0.00951 0.01095 1.94114 A8 1.91950 0.00102 0.00176 0.01020 0.01196 1.93146 A9 1.93257 -0.00043 0.00192 -0.00449 -0.00256 1.93002 A10 1.84017 -0.00074 -0.00830 0.00215 -0.00628 1.83390 A11 1.89117 0.00012 0.00332 -0.00626 -0.00302 1.88814 A12 1.94811 -0.00027 -0.00050 -0.01081 -0.01134 1.93677 A13 1.96207 0.00009 0.00057 0.00444 0.00502 1.96709 A14 1.75897 0.00015 -0.00828 -0.00587 -0.01422 1.74475 A15 1.99230 -0.00005 0.00030 -0.00120 -0.00097 1.99134 A16 1.88339 0.00009 0.00881 0.00868 0.01752 1.90091 A17 1.88349 0.00006 0.00339 -0.00052 0.00285 1.88634 A18 1.98060 -0.00032 -0.00483 -0.00508 -0.01009 1.97051 A19 2.02698 -0.00093 0.00324 -0.00505 -0.00184 2.02514 A20 1.98629 0.00142 -0.00299 0.00688 0.00386 1.99014 A21 2.26913 -0.00049 -0.00001 -0.00159 -0.00163 2.26750 A22 2.10521 0.00052 -0.00035 0.00137 0.00092 2.10613 A23 2.10937 -0.00055 -0.00003 -0.00101 -0.00114 2.10823 A24 2.06855 0.00002 0.00041 -0.00062 -0.00027 2.06828 A25 2.10788 -0.00007 -0.00007 0.00008 0.00002 2.10790 A26 2.08658 0.00005 -0.00047 -0.00009 -0.00057 2.08602 A27 2.08871 0.00002 0.00054 0.00001 0.00054 2.08925 A28 2.09773 0.00000 -0.00012 0.00020 0.00008 2.09781 A29 2.09041 -0.00001 0.00003 -0.00003 -0.00001 2.09040 A30 2.09504 0.00001 0.00009 -0.00016 -0.00007 2.09497 A31 2.08799 -0.00004 -0.00005 -0.00017 -0.00023 2.08776 A32 2.09634 0.00007 -0.00007 0.00038 0.00030 2.09664 A33 2.09882 -0.00003 0.00011 -0.00014 -0.00003 2.09878 A34 2.09567 -0.00003 0.00008 -0.00017 -0.00009 2.09557 A35 2.09865 -0.00002 0.00008 -0.00014 -0.00006 2.09859 A36 2.08883 0.00006 -0.00016 0.00034 0.00018 2.08901 A37 2.10849 0.00012 -0.00027 0.00082 0.00056 2.10904 A38 2.08724 -0.00007 -0.00017 -0.00025 -0.00043 2.08681 A39 2.08722 -0.00004 0.00048 -0.00048 -0.00002 2.08720 D1 -1.05019 0.00006 0.00199 -0.00305 -0.00102 -1.05121 D2 -3.07557 0.00019 0.01021 -0.01735 -0.00717 -3.08274 D3 1.04637 0.00012 0.00831 -0.00760 0.00070 1.04707 D4 3.10285 -0.00010 0.00026 -0.00632 -0.00602 3.09682 D5 1.07746 0.00003 0.00847 -0.02061 -0.01217 1.06529 D6 -1.08378 -0.00004 0.00658 -0.01087 -0.00430 -1.08808 D7 1.10563 -0.00018 0.00026 -0.00490 -0.00460 1.10103 D8 -0.91975 -0.00005 0.00847 -0.01920 -0.01075 -0.93051 D9 -3.08100 -0.00012 0.00657 -0.00945 -0.00288 -3.08388 D10 -1.28521 0.00001 0.00211 0.00955 0.01166 -1.27355 D11 1.84482 -0.00032 0.00523 -0.01809 -0.01286 1.83196 D12 0.79256 0.00011 0.00427 0.01212 0.01639 0.80896 D13 -2.36059 -0.00023 0.00739 -0.01551 -0.00813 -2.36872 D14 2.85614 0.00023 0.00495 0.01082 0.01577 2.87191 D15 -0.29702 -0.00010 0.00806 -0.01681 -0.00875 -0.30577 D16 2.51072 -0.00066 -0.03969 -0.07858 -0.11824 2.39248 D17 -1.77129 -0.00044 -0.03377 -0.06998 -0.10380 -1.87509 D18 0.35796 -0.00076 -0.04496 -0.08052 -0.12541 0.23255 D19 -1.69830 0.00027 -0.04167 -0.06024 -0.10191 -1.80020 D20 0.30287 0.00049 -0.03575 -0.05164 -0.08746 0.21541 D21 2.43213 0.00017 -0.04693 -0.06218 -0.10908 2.32305 D22 0.38954 -0.00038 -0.04504 -0.07489 -0.11993 0.26961 D23 2.39070 -0.00017 -0.03912 -0.06629 -0.10548 2.28522 D24 -1.76323 -0.00049 -0.05031 -0.07683 -0.12710 -1.89033 D25 -1.24445 0.00022 0.01407 0.05528 0.06935 -1.17510 D26 1.85876 0.00011 0.01912 0.06106 0.08019 1.93895 D27 2.95745 -0.00022 0.01618 0.03748 0.05370 3.01115 D28 -0.22252 -0.00033 0.02123 0.04326 0.06454 -0.15798 D29 0.90772 0.00022 0.01742 0.04927 0.06664 0.97436 D30 -2.27225 0.00010 0.02247 0.05505 0.07748 -2.19477 D31 3.12087 -0.00013 0.00058 -0.01363 -0.01307 3.10780 D32 -0.02613 -0.00015 0.00008 -0.01405 -0.01398 -0.04011 D33 -0.00942 0.00020 -0.00246 0.01337 0.01091 0.00148 D34 3.12676 0.00018 -0.00296 0.01295 0.01000 3.13675 D35 -3.11825 0.00014 -0.00008 0.01377 0.01367 -3.10459 D36 0.04702 0.00001 -0.00168 0.00955 0.00785 0.05488 D37 0.01201 -0.00019 0.00296 -0.01329 -0.01033 0.00169 D38 -3.10590 -0.00031 0.00136 -0.01751 -0.01614 -3.12203 D39 0.00066 -0.00009 0.00048 -0.00540 -0.00492 -0.00426 D40 3.13764 -0.00005 -0.00009 -0.00271 -0.00280 3.13484 D41 -3.13552 -0.00007 0.00098 -0.00498 -0.00400 -3.13952 D42 0.00147 -0.00003 0.00041 -0.00229 -0.00189 -0.00042 D43 0.00572 -0.00004 0.00104 -0.00293 -0.00188 0.00384 D44 3.13789 0.00009 -0.00018 0.00522 0.00505 -3.14024 D45 -3.13126 -0.00008 0.00162 -0.00563 -0.00401 -3.13526 D46 0.00092 0.00006 0.00040 0.00253 0.00293 0.00384 D47 -0.00315 0.00005 -0.00055 0.00301 0.00246 -0.00069 D48 3.12901 0.00014 -0.00038 0.00789 0.00752 3.13653 D49 -3.13531 -0.00009 0.00068 -0.00516 -0.00448 -3.13979 D50 -0.00315 0.00001 0.00085 -0.00027 0.00057 -0.00257 D51 -0.00584 0.00007 -0.00148 0.00524 0.00375 -0.00209 D52 3.11207 0.00019 0.00010 0.00946 0.00956 3.12163 D53 -3.13806 -0.00003 -0.00166 0.00038 -0.00128 -3.13933 D54 -0.02015 0.00010 -0.00007 0.00460 0.00453 -0.01562 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.215294 0.001800 NO RMS Displacement 0.041232 0.001200 NO Predicted change in Energy=-1.821723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217462 -0.056622 -0.031376 2 6 0 -0.098127 -0.012495 1.476723 3 7 0 1.156056 0.196891 2.291762 4 1 0 1.026627 0.871359 3.048773 5 1 0 1.267665 -0.774462 2.710728 6 1 0 1.968294 0.489095 1.741326 7 6 0 -0.676453 -1.391220 1.963126 8 8 0 -1.796010 -1.698127 1.523151 9 8 0 0.101185 -2.035716 2.729439 10 1 0 -0.788723 0.800856 1.700096 11 6 0 0.855199 1.207758 -0.567014 12 6 0 0.097661 2.379120 -0.728858 13 6 0 0.691432 3.555284 -1.183857 14 6 0 2.058131 3.584080 -1.481539 15 6 0 2.822055 2.428215 -1.324863 16 6 0 2.222874 1.248172 -0.871660 17 1 0 2.822431 0.345881 -0.770046 18 1 0 3.883354 2.437971 -1.557581 19 1 0 2.520057 4.501724 -1.834903 20 1 0 0.088542 4.450623 -1.309159 21 1 0 -0.965979 2.365191 -0.501633 22 1 0 -0.737598 -0.256680 -0.527571 23 1 0 0.865318 -0.919627 -0.228708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541397 0.000000 3 N 2.518372 1.510334 0.000000 4 H 3.317109 2.125467 1.022117 0.000000 5 H 3.022807 1.992173 1.063728 1.697380 0.000000 6 H 2.550626 2.142826 1.023765 1.655983 1.739885 7 C 2.560913 1.572238 2.447077 3.032882 2.172301 8 O 3.027402 2.392972 3.591177 4.110603 3.413151 9 O 3.398887 2.387979 2.507758 3.067491 1.718077 10 H 2.178456 1.090118 2.120614 2.262607 2.780600 11 C 1.514025 2.564120 3.047124 3.635446 3.852651 12 C 2.536468 3.259255 3.873818 4.172147 4.810899 13 C 3.820827 4.520081 4.855368 5.023043 5.852054 14 C 4.329636 5.131873 5.150203 5.380203 6.098920 15 C 3.825104 4.725824 4.564464 4.977554 5.381381 16 C 2.535792 3.534294 3.500076 4.116162 4.223385 17 H 2.737427 3.702171 3.489079 4.252578 3.973444 18 H 4.689462 5.573506 5.222837 5.642132 5.948110 19 H 5.416010 6.180609 6.117307 6.265794 7.075973 20 H 4.686641 5.264543 5.674544 5.716879 6.697115 21 H 2.736211 3.212546 4.124029 4.336749 5.016558 22 H 1.094702 2.117957 3.426411 4.144297 3.843925 23 H 1.097013 2.158613 2.771987 3.738387 2.970394 6 7 8 9 10 6 H 0.000000 7 C 3.252609 0.000000 8 O 4.359074 1.241442 0.000000 9 O 3.291980 1.267805 2.273421 0.000000 10 H 2.774894 2.210653 2.700158 3.146049 0.000000 11 C 2.661558 3.937290 4.454421 4.685644 2.829812 12 C 3.629500 4.696967 5.028069 5.608084 3.029259 13 C 4.425899 6.020175 6.411987 6.849931 4.253812 14 C 4.469213 6.640578 7.196129 7.289999 5.096441 15 C 3.727010 6.135023 6.816480 6.615676 4.983612 16 C 2.732893 4.838233 5.528764 5.315393 3.985441 17 H 2.656511 4.767593 5.546776 5.032255 4.398754 18 H 4.283498 6.917363 7.671596 7.259285 5.926289 19 H 5.403244 7.705160 8.266989 8.332003 6.094314 20 H 5.341595 6.739451 7.027136 7.640879 4.811030 21 H 4.142531 4.502165 4.615112 5.562971 2.706691 22 H 3.609145 2.737608 2.720931 3.804818 2.466475 23 H 2.661219 2.720955 3.279900 3.252720 3.068583 11 12 13 14 15 11 C 0.000000 12 C 1.404332 0.000000 13 C 2.432733 1.393897 0.000000 14 C 2.816080 2.421136 1.399039 0.000000 15 C 2.435646 2.789257 2.414481 1.394328 0.000000 16 C 1.401776 2.411631 2.786672 2.419826 1.398896 17 H 2.157326 3.400019 3.874617 3.402398 2.154979 18 H 3.415313 3.875786 3.402414 2.156568 1.086558 19 H 3.902500 3.405405 2.159509 1.086422 2.156568 20 H 3.413901 2.151269 1.086651 2.158679 3.400364 21 H 2.158846 1.087729 2.151455 3.404577 3.876967 22 H 2.164056 2.772294 4.123579 4.845368 4.529399 23 H 2.154140 3.423621 4.579014 4.824497 4.029692 16 17 18 19 20 16 C 0.000000 17 H 1.088083 0.000000 18 H 2.154832 2.474390 0.000000 19 H 3.406134 4.300742 2.488888 0.000000 20 H 3.873302 4.961220 4.302683 2.488229 0.000000 21 H 3.399034 4.301361 4.963502 4.300561 2.472476 22 H 3.338768 3.618796 5.447500 5.913023 4.842736 23 H 2.637366 2.392666 4.706156 5.891441 5.532662 21 22 23 21 H 0.000000 22 H 2.631927 0.000000 23 H 3.770699 1.760159 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.476214 -0.350120 0.788735 2 6 0 -1.418298 -0.160127 -0.416374 3 7 0 -1.252286 1.210231 -1.029291 4 1 0 -1.236929 1.186230 -2.051011 5 1 0 -2.158231 1.666292 -0.708683 6 1 0 -0.418959 1.712405 -0.710733 7 6 0 -2.921735 -0.224966 0.039042 8 8 0 -3.320741 -1.327958 0.445716 9 8 0 -3.533273 0.882781 -0.039986 10 1 0 -1.211280 -0.904211 -1.185685 11 6 0 0.993963 -0.221085 0.450798 12 6 0 1.655946 -1.231944 -0.264808 13 6 0 2.999222 -1.097371 -0.611864 14 6 0 3.706465 0.055360 -0.253633 15 6 0 3.061167 1.066938 0.456614 16 6 0 1.714023 0.927680 0.806929 17 1 0 1.223241 1.713580 1.377383 18 1 0 3.602029 1.964399 0.744090 19 1 0 4.753063 0.159655 -0.525786 20 1 0 3.497085 -1.892472 -1.160278 21 1 0 1.114259 -2.132405 -0.545697 22 1 0 -0.702895 -1.344130 1.187397 23 1 0 -0.750505 0.374265 1.565567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4388028 0.4538759 0.4218492 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.2460422535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007551 0.000002 -0.000629 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10013787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 8.52D-15 for 1790 272. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 686. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-11 for 1779 1761. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00681 SCF Done: E(RB3LYP) = -554.798848438 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000465967 -0.000071207 0.000728061 2 6 0.000733749 -0.001190583 -0.001864049 3 7 -0.001097890 -0.000668820 -0.000019356 4 1 0.000515979 -0.000004660 -0.000074093 5 1 0.000448112 0.000714072 0.000501543 6 1 0.000499972 0.000127127 0.000003478 7 6 0.000302195 0.001612320 0.000418827 8 8 -0.000841017 -0.000404756 -0.000450943 9 8 0.000249301 -0.000466387 0.000133080 10 1 -0.000515648 -0.000045268 0.000285912 11 6 -0.000121981 0.000507773 0.000824812 12 6 -0.000118957 -0.000310489 -0.000197408 13 6 0.000103682 0.000199463 -0.000106726 14 6 -0.000166541 0.000288340 0.000046508 15 6 0.000271706 -0.000355115 0.000052607 16 6 0.000070960 -0.000035583 -0.000089997 17 1 0.000091116 0.000001009 -0.000137966 18 1 0.000007745 0.000015887 -0.000054516 19 1 0.000021520 -0.000010324 -0.000068807 20 1 -0.000027975 0.000015027 0.000006425 21 1 -0.000048530 0.000106953 -0.000037293 22 1 0.000067891 -0.000053166 0.000345884 23 1 0.000020577 0.000028385 -0.000245984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864049 RMS 0.000476392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130350 RMS 0.000268084 Search for a local minimum. Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.19D-04 DEPred=-1.82D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 7.1352D-01 1.1428D+00 Trust test= 1.20D+00 RLast= 3.81D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00239 0.00324 0.00783 0.01388 Eigenvalues --- 0.01758 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01997 0.03800 0.04355 Eigenvalues --- 0.04571 0.05160 0.05236 0.05665 0.06786 Eigenvalues --- 0.08422 0.09308 0.12950 0.14251 0.15611 Eigenvalues --- 0.15852 0.15999 0.16000 0.16002 0.16006 Eigenvalues --- 0.16175 0.17492 0.19312 0.21981 0.21998 Eigenvalues --- 0.22690 0.23341 0.24448 0.26671 0.27160 Eigenvalues --- 0.28686 0.29968 0.30870 0.34570 0.34771 Eigenvalues --- 0.34811 0.34812 0.34813 0.34814 0.34816 Eigenvalues --- 0.34883 0.35984 0.36860 0.38207 0.38267 Eigenvalues --- 0.39063 0.41477 0.41760 0.41797 0.42545 Eigenvalues --- 0.47424 0.55559 0.81708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.05131639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18079 -0.09586 -0.08493 Iteration 1 RMS(Cart)= 0.02415506 RMS(Int)= 0.00067983 Iteration 2 RMS(Cart)= 0.00070604 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91282 -0.00113 -0.00017 -0.00414 -0.00431 2.90851 R2 2.86109 0.00032 -0.00081 0.00166 0.00086 2.86195 R3 2.06869 -0.00021 0.00000 -0.00078 -0.00078 2.06790 R4 2.07305 0.00004 0.00009 0.00021 0.00031 2.07336 R5 2.85412 0.00052 -0.00041 0.00214 0.00174 2.85586 R6 2.97110 -0.00051 0.00146 -0.00197 -0.00051 2.97059 R7 2.06003 0.00035 0.00025 0.00127 0.00152 2.06155 R8 1.93152 -0.00012 -0.00002 -0.00116 -0.00119 1.93033 R9 2.01015 -0.00041 0.00386 0.00050 0.00436 2.01451 R10 1.93463 0.00042 -0.00039 0.00090 0.00051 1.93514 R11 2.34599 0.00103 -0.00027 0.00049 0.00022 2.34621 R12 2.39580 0.00047 -0.00011 0.00122 0.00112 2.39692 R13 2.65380 0.00010 0.00007 0.00013 0.00021 2.65401 R14 2.64897 0.00032 -0.00014 0.00075 0.00061 2.64959 R15 2.63408 0.00029 0.00010 0.00047 0.00058 2.63466 R16 2.05551 0.00004 0.00003 0.00006 0.00009 2.05560 R17 2.64380 0.00004 0.00015 -0.00008 0.00007 2.64387 R18 2.05347 0.00003 0.00000 0.00004 0.00004 2.05352 R19 2.63490 0.00031 0.00010 0.00036 0.00046 2.63536 R20 2.05304 0.00002 0.00001 0.00003 0.00005 2.05308 R21 2.64353 -0.00002 0.00010 -0.00020 -0.00010 2.64343 R22 2.05330 0.00002 0.00004 0.00004 0.00008 2.05338 R23 2.05618 0.00004 0.00011 -0.00002 0.00009 2.05627 A1 1.99158 -0.00035 -0.00074 -0.00081 -0.00156 1.99002 A2 1.84428 -0.00016 0.00090 -0.00280 -0.00189 1.84239 A3 1.89592 0.00034 -0.00055 0.00307 0.00251 1.89844 A4 1.93879 0.00032 0.00084 0.00200 0.00284 1.94163 A5 1.92258 -0.00008 -0.00003 -0.00085 -0.00088 1.92170 A6 1.86495 -0.00006 -0.00039 -0.00062 -0.00101 1.86394 A7 1.94114 -0.00020 0.00226 0.00387 0.00611 1.94725 A8 1.93146 0.00026 0.00250 0.00539 0.00788 1.93934 A9 1.93002 0.00000 -0.00009 -0.00209 -0.00216 1.92786 A10 1.83390 0.00032 -0.00273 0.00314 0.00032 1.83422 A11 1.88814 0.00000 0.00009 -0.00235 -0.00230 1.88585 A12 1.93677 -0.00037 -0.00215 -0.00791 -0.01006 1.92671 A13 1.96709 0.00039 0.00102 0.00296 0.00398 1.97107 A14 1.74475 0.00110 -0.00416 0.00664 0.00245 1.74720 A15 1.99134 0.00011 -0.00012 0.00009 -0.00005 1.99129 A16 1.90091 -0.00065 0.00486 -0.00119 0.00366 1.90457 A17 1.88634 -0.00045 0.00117 -0.00481 -0.00365 1.88269 A18 1.97051 -0.00046 -0.00275 -0.00301 -0.00582 1.96470 A19 2.02514 -0.00002 0.00029 -0.00020 0.00007 2.02521 A20 1.99014 0.00023 0.00012 0.00054 0.00065 1.99079 A21 2.26750 -0.00022 -0.00030 -0.00035 -0.00066 2.26685 A22 2.10613 0.00034 0.00010 0.00133 0.00140 2.10753 A23 2.10823 -0.00027 -0.00021 -0.00046 -0.00070 2.10753 A24 2.06828 -0.00006 0.00003 -0.00043 -0.00042 2.06785 A25 2.10790 -0.00002 -0.00001 -0.00006 -0.00007 2.10783 A26 2.08602 0.00013 -0.00019 0.00074 0.00055 2.08657 A27 2.08925 -0.00011 0.00020 -0.00068 -0.00048 2.08877 A28 2.09781 0.00004 -0.00001 0.00026 0.00025 2.09806 A29 2.09040 -0.00004 0.00000 -0.00018 -0.00017 2.09023 A30 2.09497 0.00000 0.00000 -0.00008 -0.00008 2.09489 A31 2.08776 -0.00001 -0.00005 -0.00002 -0.00007 2.08768 A32 2.09664 0.00003 0.00004 0.00019 0.00023 2.09687 A33 2.09878 -0.00003 0.00002 -0.00018 -0.00017 2.09861 A34 2.09557 -0.00004 0.00000 -0.00026 -0.00026 2.09531 A35 2.09859 -0.00001 0.00001 -0.00014 -0.00014 2.09846 A36 2.08901 0.00005 0.00000 0.00039 0.00039 2.08940 A37 2.10904 0.00009 0.00005 0.00051 0.00056 2.10960 A38 2.08681 0.00008 -0.00011 0.00068 0.00056 2.08737 A39 2.08720 -0.00017 0.00009 -0.00122 -0.00114 2.08606 D1 -1.05121 0.00026 0.00020 0.00525 0.00547 -1.04574 D2 -3.08274 -0.00017 0.00066 -0.00435 -0.00371 -3.08645 D3 1.04707 0.00012 0.00172 0.00344 0.00516 1.05223 D4 3.09682 0.00018 -0.00104 0.00521 0.00419 3.10102 D5 1.06529 -0.00025 -0.00057 -0.00439 -0.00498 1.06031 D6 -1.08808 0.00004 0.00049 0.00341 0.00389 -1.08419 D7 1.10103 0.00017 -0.00078 0.00590 0.00514 1.10617 D8 -0.93051 -0.00026 -0.00032 -0.00369 -0.00403 -0.93454 D9 -3.08388 0.00003 0.00074 0.00410 0.00484 -3.07904 D10 -1.27355 0.00000 0.00251 -0.01920 -0.01669 -1.29024 D11 1.83196 0.00015 -0.00132 -0.00465 -0.00597 1.82599 D12 0.80896 -0.00021 0.00378 -0.02193 -0.01815 0.79081 D13 -2.36872 -0.00006 -0.00005 -0.00738 -0.00743 -2.37615 D14 2.87191 -0.00013 0.00380 -0.02199 -0.01819 2.85371 D15 -0.30577 0.00002 -0.00004 -0.00744 -0.00747 -0.31324 D16 2.39248 -0.00036 -0.02900 -0.04734 -0.07633 2.31615 D17 -1.87509 -0.00035 -0.02525 -0.04391 -0.06916 -1.94425 D18 0.23255 -0.00016 -0.03130 -0.04331 -0.07459 0.15796 D19 -1.80020 0.00004 -0.02642 -0.03694 -0.06337 -1.86357 D20 0.21541 0.00005 -0.02267 -0.03351 -0.05620 0.15921 D21 2.32305 0.00024 -0.02873 -0.03291 -0.06163 2.26142 D22 0.26961 -0.00023 -0.03033 -0.04562 -0.07595 0.19366 D23 2.28522 -0.00022 -0.02658 -0.04219 -0.06878 2.21644 D24 -1.89033 -0.00002 -0.03263 -0.04158 -0.07421 -1.96453 D25 -1.17510 0.00019 0.01524 0.03590 0.05115 -1.12395 D26 1.93895 -0.00009 0.01817 0.03534 0.05351 1.99246 D27 3.01115 0.00010 0.01281 0.02657 0.03941 3.05056 D28 -0.15798 -0.00018 0.01574 0.02601 0.04177 -0.11621 D29 0.97436 0.00011 0.01539 0.03149 0.04685 1.02121 D30 -2.19477 -0.00017 0.01832 0.03092 0.04921 -2.14556 D31 3.10780 0.00007 -0.00225 0.00672 0.00447 3.11228 D32 -0.04011 0.00007 -0.00251 0.00698 0.00447 -0.03564 D33 0.00148 -0.00007 0.00150 -0.00751 -0.00600 -0.00452 D34 3.13675 -0.00008 0.00124 -0.00724 -0.00600 3.13075 D35 -3.10459 -0.00008 0.00245 -0.00673 -0.00427 -3.10885 D36 0.05488 -0.00004 0.00110 -0.00424 -0.00314 0.05174 D37 0.00169 0.00008 -0.00130 0.00755 0.00625 0.00794 D38 -3.12203 0.00012 -0.00266 0.01004 0.00738 -3.11465 D39 -0.00426 0.00002 -0.00080 0.00261 0.00181 -0.00245 D40 3.13484 0.00001 -0.00052 0.00142 0.00089 3.13574 D41 -3.13952 0.00003 -0.00053 0.00234 0.00180 -3.13772 D42 -0.00042 0.00001 -0.00026 0.00115 0.00089 0.00047 D43 0.00384 0.00003 -0.00014 0.00241 0.00226 0.00610 D44 -3.14024 -0.00004 0.00088 -0.00225 -0.00137 3.14157 D45 -3.13526 0.00004 -0.00041 0.00360 0.00319 -3.13208 D46 0.00384 -0.00002 0.00061 -0.00106 -0.00045 0.00339 D47 -0.00069 -0.00003 0.00034 -0.00236 -0.00202 -0.00271 D48 3.13653 -0.00006 0.00129 -0.00506 -0.00377 3.13276 D49 -3.13979 0.00004 -0.00068 0.00230 0.00162 -3.13817 D50 -0.00257 0.00000 0.00027 -0.00040 -0.00013 -0.00270 D51 -0.00209 -0.00003 0.00039 -0.00270 -0.00230 -0.00439 D52 3.12163 -0.00007 0.00175 -0.00516 -0.00341 3.11821 D53 -3.13933 0.00001 -0.00055 -0.00001 -0.00056 -3.13989 D54 -0.01562 -0.00003 0.00081 -0.00248 -0.00167 -0.01728 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.134482 0.001800 NO RMS Displacement 0.024144 0.001200 NO Predicted change in Energy=-5.924484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214347 -0.054816 -0.034648 2 6 0 -0.090914 -0.020246 1.473496 3 7 0 1.163940 0.187173 2.289711 4 1 0 1.057991 0.907042 3.006651 5 1 0 1.240505 -0.766136 2.760635 6 1 0 1.991603 0.417930 1.732601 7 6 0 -0.676131 -1.394125 1.964480 8 8 0 -1.776974 -1.718127 1.490523 9 8 0 0.076753 -2.017798 2.772580 10 1 0 -0.782209 0.791571 1.704100 11 6 0 0.852608 1.212634 -0.563648 12 6 0 0.094265 2.382869 -0.730766 13 6 0 0.688876 3.559367 -1.184738 14 6 0 2.056521 3.589179 -1.478127 15 6 0 2.820464 2.433116 -1.320854 16 6 0 2.220443 1.253020 -0.869074 17 1 0 2.820028 0.350369 -0.770360 18 1 0 3.881797 2.442797 -1.553621 19 1 0 2.518735 4.506571 -1.831843 20 1 0 0.085487 4.453928 -1.313348 21 1 0 -0.970505 2.368455 -0.508696 22 1 0 -0.744845 -0.249848 -0.523912 23 1 0 0.858668 -0.917652 -0.244787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539116 0.000000 3 N 2.522485 1.511253 0.000000 4 H 3.299456 2.128476 1.021489 0.000000 5 H 3.061468 1.996436 1.066035 1.700988 0.000000 6 H 2.550549 2.143830 1.024034 1.653500 1.738682 7 C 2.565777 1.571969 2.447884 3.064094 2.168346 8 O 3.009669 2.392883 3.594140 4.150564 3.409494 9 O 3.428230 2.388712 2.505401 3.093915 1.709128 10 H 2.175487 1.090924 2.120314 2.257501 2.762986 11 C 1.514480 2.561286 3.047976 3.589234 3.888040 12 C 2.537973 3.266194 3.884400 4.132205 4.839419 13 C 3.822330 4.526358 4.865097 4.973813 5.880497 14 C 4.330813 5.133372 5.154313 5.320165 6.132027 15 C 3.825700 4.722658 4.563388 4.915537 5.421258 16 C 2.535966 3.528628 3.497163 4.061064 4.267559 17 H 2.737704 3.694026 3.483288 4.204815 4.026090 18 H 4.689940 5.568882 5.219750 5.579292 5.990533 19 H 5.417229 6.182848 6.122081 6.204950 7.108176 20 H 4.688332 5.274074 5.687732 5.673496 6.721643 21 H 2.738766 3.226246 4.140644 4.313722 5.040115 22 H 1.094287 2.114233 3.427961 4.129587 3.872521 23 H 1.097175 2.158597 2.781638 3.733776 3.033368 6 7 8 9 10 6 H 0.000000 7 C 3.233282 0.000000 8 O 4.338607 1.241559 0.000000 9 O 3.268176 1.268396 2.273714 0.000000 10 H 2.799009 2.203705 2.708091 3.126023 0.000000 11 C 2.683584 3.940009 4.441135 4.708297 2.827119 12 C 3.678186 4.703567 5.025319 5.624910 3.037929 13 C 4.480691 6.026434 6.410100 6.865845 4.262649 14 C 4.513292 6.644716 7.188607 7.309322 5.100154 15 C 3.751209 6.137375 6.802433 6.640390 4.982396 16 C 2.741980 4.840098 5.511330 5.343716 3.981216 17 H 2.637360 4.769249 5.524735 5.068155 4.392463 18 H 4.297927 6.919083 7.655180 7.286376 5.923871 19 H 5.449781 7.709569 8.260635 8.350531 6.099209 20 H 5.403737 6.747144 7.030272 7.653635 4.823977 21 H 4.195479 4.512236 4.620327 5.576983 2.723691 22 H 3.609144 2.739742 2.697978 3.829821 2.459673 23 H 2.641474 2.731940 3.255560 3.305483 3.067912 11 12 13 14 15 11 C 0.000000 12 C 1.404444 0.000000 13 C 2.433047 1.394202 0.000000 14 C 2.816673 2.421607 1.399078 0.000000 15 C 2.436267 2.789783 2.414671 1.394570 0.000000 16 C 1.402102 2.411704 2.786499 2.419804 1.398841 17 H 2.158002 3.400354 3.874428 3.402024 2.154270 18 H 3.416040 3.876348 3.402579 2.156739 1.086600 19 H 3.903116 3.405955 2.159704 1.086446 2.156703 20 H 3.414164 2.151457 1.086673 2.158685 3.400565 21 H 2.159325 1.087777 2.151476 3.404828 3.877529 22 H 2.166169 2.770937 4.123393 4.847299 4.532642 23 H 2.154025 3.422561 4.577776 4.823640 4.029169 16 17 18 19 20 16 C 0.000000 17 H 1.088130 0.000000 18 H 2.155057 2.473683 0.000000 19 H 3.406096 4.300179 2.488877 0.000000 20 H 3.873142 4.961024 4.302830 2.488434 0.000000 21 H 3.399444 4.302242 4.964094 4.300820 2.472202 22 H 3.342257 3.623440 5.451279 5.914825 4.841299 23 H 2.637420 2.393958 4.705844 5.890395 5.531139 21 22 23 21 H 0.000000 22 H 2.628054 0.000000 23 H 3.770149 1.759297 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.473510 -0.368762 0.784116 2 6 0 -1.418413 -0.147649 -0.410517 3 7 0 -1.255997 1.234869 -0.998863 4 1 0 -1.175278 1.227159 -2.017128 5 1 0 -2.192241 1.665475 -0.725994 6 1 0 -0.458973 1.757537 -0.624408 7 6 0 -2.923623 -0.228459 0.035465 8 8 0 -3.307376 -1.329645 0.461601 9 8 0 -3.554553 0.866568 -0.072562 10 1 0 -1.215394 -0.875765 -1.197120 11 6 0 0.995322 -0.229600 0.442334 12 6 0 1.661024 -1.229109 -0.285871 13 6 0 3.004248 -1.085463 -0.630712 14 6 0 3.708261 0.063988 -0.255814 15 6 0 3.060630 1.062319 0.471327 16 6 0 1.713975 0.913731 0.819458 17 1 0 1.223131 1.687950 1.405704 18 1 0 3.599998 1.955455 0.774792 19 1 0 4.754960 0.174766 -0.525099 20 1 0 3.504683 -1.871541 -1.189735 21 1 0 1.122960 -2.128006 -0.578669 22 1 0 -0.700712 -1.372430 1.156264 23 1 0 -0.743211 0.333949 1.582397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4399132 0.4530276 0.4211720 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.0027313949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006327 0.000005 -0.000758 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 832. Iteration 1 A*A^-1 deviation from orthogonality is 5.59D-15 for 1711 1649. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 899. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-11 for 1800 1794. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798927681 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000125745 -0.000001422 0.000529479 2 6 0.000174726 -0.000916033 -0.000620632 3 7 -0.000533872 -0.000826607 0.000284849 4 1 0.000196884 0.000379269 0.000234613 5 1 0.000010205 0.000978323 -0.000621472 6 1 0.000199097 -0.000089811 0.000161521 7 6 0.000974895 0.000798434 0.000226485 8 8 -0.000738505 -0.000253367 -0.000172959 9 8 -0.000247712 -0.000316433 0.000081241 10 1 0.000012700 0.000006102 0.000185985 11 6 -0.000279673 0.000211687 -0.000375933 12 6 0.000089617 -0.000262390 0.000106629 13 6 0.000170639 0.000111495 -0.000024227 14 6 -0.000217013 0.000138012 -0.000063122 15 6 0.000068403 -0.000250575 0.000058589 16 6 0.000004080 0.000079657 0.000115633 17 1 0.000097175 -0.000050043 -0.000091988 18 1 -0.000017376 -0.000005779 -0.000014153 19 1 0.000003736 0.000005723 -0.000008756 20 1 -0.000025295 0.000004543 0.000011294 21 1 0.000002024 0.000049369 0.000048663 22 1 -0.000019461 0.000099427 0.000058197 23 1 -0.000051019 0.000110420 -0.000109935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978323 RMS 0.000326590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152278 RMS 0.000177035 Search for a local minimum. Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -7.92D-05 DEPred=-5.92D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.2000D+00 7.2555D-01 Trust test= 1.34D+00 RLast= 2.42D-01 DXMaxT set to 7.26D-01 ITU= 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00239 0.00330 0.00786 0.01427 Eigenvalues --- 0.01759 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01776 0.02023 0.03564 0.04277 Eigenvalues --- 0.04496 0.05144 0.05237 0.05663 0.06787 Eigenvalues --- 0.08546 0.09314 0.12858 0.14517 0.15353 Eigenvalues --- 0.15854 0.15997 0.16000 0.16003 0.16006 Eigenvalues --- 0.16364 0.17418 0.19226 0.21982 0.22008 Eigenvalues --- 0.22661 0.23446 0.24268 0.26634 0.27046 Eigenvalues --- 0.28598 0.30006 0.30642 0.34677 0.34767 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34830 Eigenvalues --- 0.34897 0.36723 0.38057 0.38209 0.38396 Eigenvalues --- 0.39092 0.41400 0.41755 0.41812 0.42661 Eigenvalues --- 0.47437 0.55655 0.80729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-7.70898961D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17524 -0.02760 -0.22602 0.07838 Iteration 1 RMS(Cart)= 0.01094528 RMS(Int)= 0.00012591 Iteration 2 RMS(Cart)= 0.00013418 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90851 -0.00025 -0.00102 -0.00155 -0.00257 2.90594 R2 2.86195 0.00008 0.00004 0.00018 0.00022 2.86217 R3 2.06790 -0.00003 -0.00022 -0.00003 -0.00025 2.06765 R4 2.07336 -0.00009 0.00018 -0.00043 -0.00024 2.07312 R5 2.85586 -0.00004 0.00010 0.00030 0.00040 2.85625 R6 2.97059 -0.00015 0.00055 -0.00148 -0.00094 2.96965 R7 2.06155 0.00004 0.00055 0.00000 0.00056 2.06210 R8 1.93033 0.00042 -0.00066 0.00187 0.00121 1.93155 R9 2.01451 -0.00115 0.00171 -0.00351 -0.00179 2.01272 R10 1.93514 0.00004 -0.00023 0.00056 0.00033 1.93547 R11 2.34621 0.00079 -0.00005 0.00146 0.00141 2.34762 R12 2.39692 0.00006 0.00045 -0.00052 -0.00008 2.39684 R13 2.65401 -0.00018 -0.00002 -0.00028 -0.00030 2.65371 R14 2.64959 0.00008 -0.00001 0.00031 0.00030 2.64989 R15 2.63466 0.00010 0.00004 0.00046 0.00050 2.63516 R16 2.05560 0.00000 0.00000 0.00007 0.00007 2.05567 R17 2.64387 -0.00012 -0.00011 -0.00001 -0.00012 2.64375 R18 2.05352 0.00001 -0.00002 0.00010 0.00008 2.05360 R19 2.63536 0.00019 -0.00004 0.00083 0.00078 2.63614 R20 2.05308 0.00001 -0.00001 0.00008 0.00007 2.05316 R21 2.64343 -0.00009 -0.00017 0.00005 -0.00012 2.64331 R22 2.05338 -0.00001 0.00001 0.00000 0.00001 2.05339 R23 2.05627 0.00009 0.00002 0.00038 0.00039 2.05666 A1 1.99002 0.00024 -0.00026 0.00027 0.00001 1.99003 A2 1.84239 -0.00016 -0.00026 -0.00142 -0.00168 1.84070 A3 1.89844 0.00010 0.00047 0.00216 0.00262 1.90106 A4 1.94163 -0.00009 0.00080 -0.00122 -0.00042 1.94121 A5 1.92170 -0.00013 -0.00035 0.00001 -0.00034 1.92137 A6 1.86394 0.00005 -0.00040 0.00022 -0.00018 1.86376 A7 1.94725 0.00010 0.00243 0.00127 0.00366 1.95090 A8 1.93934 0.00004 0.00283 0.00287 0.00567 1.94501 A9 1.92786 0.00000 -0.00109 -0.00007 -0.00113 1.92674 A10 1.83422 0.00015 0.00060 0.00082 0.00133 1.83555 A11 1.88585 -0.00018 -0.00144 -0.00251 -0.00394 1.88191 A12 1.92671 -0.00011 -0.00335 -0.00253 -0.00587 1.92084 A13 1.97107 0.00021 0.00134 0.00182 0.00315 1.97422 A14 1.74720 -0.00007 -0.00020 -0.00029 -0.00050 1.74670 A15 1.99129 0.00026 -0.00020 0.00166 0.00146 1.99275 A16 1.90457 0.00002 0.00167 0.00137 0.00302 1.90759 A17 1.88269 -0.00025 -0.00082 -0.00122 -0.00204 1.88065 A18 1.96470 -0.00017 -0.00165 -0.00328 -0.00492 1.95978 A19 2.02521 -0.00016 -0.00083 0.00020 -0.00063 2.02458 A20 1.99079 0.00057 0.00121 0.00086 0.00207 1.99287 A21 2.26685 -0.00041 -0.00035 -0.00099 -0.00135 2.26550 A22 2.10753 0.00000 0.00044 0.00008 0.00052 2.10804 A23 2.10753 -0.00002 -0.00029 -0.00038 -0.00068 2.10686 A24 2.06785 0.00002 -0.00019 0.00032 0.00013 2.06799 A25 2.10783 0.00003 0.00000 0.00004 0.00004 2.10787 A26 2.08657 0.00001 0.00010 0.00021 0.00030 2.08687 A27 2.08877 -0.00005 -0.00010 -0.00024 -0.00034 2.08843 A28 2.09806 -0.00001 0.00008 -0.00010 -0.00002 2.09804 A29 2.09023 -0.00002 -0.00004 -0.00013 -0.00017 2.09006 A30 2.09489 0.00003 -0.00004 0.00023 0.00019 2.09508 A31 2.08768 -0.00003 -0.00004 -0.00006 -0.00010 2.08759 A32 2.09687 0.00001 0.00010 -0.00003 0.00006 2.09694 A33 2.09861 0.00002 -0.00005 0.00009 0.00004 2.09865 A34 2.09531 0.00001 -0.00007 0.00010 0.00003 2.09534 A35 2.09846 -0.00001 -0.00005 -0.00005 -0.00009 2.09837 A36 2.08940 0.00000 0.00012 -0.00006 0.00006 2.08946 A37 2.10960 -0.00003 0.00023 -0.00030 -0.00007 2.10953 A38 2.08737 0.00010 0.00006 0.00056 0.00062 2.08799 A39 2.08606 -0.00008 -0.00029 -0.00029 -0.00058 2.08548 D1 -1.04574 0.00009 0.00045 0.00112 0.00159 -1.04415 D2 -3.08645 -0.00018 -0.00352 -0.00255 -0.00609 -3.09254 D3 1.05223 -0.00007 -0.00046 -0.00126 -0.00172 1.05051 D4 3.10102 0.00017 -0.00020 0.00348 0.00330 3.10432 D5 1.06031 -0.00010 -0.00417 -0.00019 -0.00438 1.05593 D6 -1.08419 0.00002 -0.00112 0.00110 -0.00001 -1.08421 D7 1.10617 0.00016 0.00018 0.00295 0.00315 1.10931 D8 -0.93454 -0.00012 -0.00379 -0.00072 -0.00454 -0.93908 D9 -3.07904 0.00000 -0.00074 0.00057 -0.00017 -3.07921 D10 -1.29024 0.00015 -0.00158 0.00576 0.00418 -1.28605 D11 1.82599 0.00011 -0.00387 0.00679 0.00292 1.82891 D12 0.79081 0.00004 -0.00152 0.00322 0.00170 0.79251 D13 -2.37615 0.00000 -0.00381 0.00425 0.00044 -2.37571 D14 2.85371 -0.00005 -0.00174 0.00274 0.00100 2.85471 D15 -0.31324 -0.00008 -0.00403 0.00377 -0.00026 -0.31350 D16 2.31615 -0.00012 -0.02380 -0.00730 -0.03111 2.28504 D17 -1.94425 -0.00004 -0.02146 -0.00514 -0.02660 -1.97085 D18 0.15796 -0.00016 -0.02362 -0.00846 -0.03209 0.12587 D19 -1.86357 0.00008 -0.01877 -0.00263 -0.02141 -1.88497 D20 0.15921 0.00015 -0.01643 -0.00048 -0.01690 0.14232 D21 2.26142 0.00004 -0.01859 -0.00379 -0.02239 2.23903 D22 0.19366 -0.00006 -0.02304 -0.00634 -0.02937 0.16429 D23 2.21644 0.00001 -0.02070 -0.00418 -0.02487 2.19158 D24 -1.96453 -0.00011 -0.02286 -0.00750 -0.03036 -1.99489 D25 -1.12395 0.00004 0.01671 0.00310 0.01983 -1.10413 D26 1.99246 0.00012 0.01783 0.00578 0.02362 2.01608 D27 3.05056 -0.00020 0.01197 -0.00049 0.01147 3.06203 D28 -0.11621 -0.00012 0.01309 0.00218 0.01527 -0.10094 D29 1.02121 -0.00001 0.01496 0.00323 0.01818 1.03939 D30 -2.14556 0.00007 0.01608 0.00590 0.02198 -2.12358 D31 3.11228 0.00000 -0.00125 0.00143 0.00018 3.11245 D32 -0.03564 0.00001 -0.00129 0.00154 0.00024 -0.03539 D33 -0.00452 0.00003 0.00099 0.00043 0.00142 -0.00310 D34 3.13075 0.00004 0.00095 0.00054 0.00149 3.13225 D35 -3.10885 0.00000 0.00128 -0.00153 -0.00025 -3.10910 D36 0.05174 0.00004 0.00091 0.00071 0.00161 0.05335 D37 0.00794 -0.00004 -0.00095 -0.00053 -0.00148 0.00646 D38 -3.11465 0.00001 -0.00133 0.00171 0.00038 -3.11427 D39 -0.00245 0.00000 -0.00049 0.00039 -0.00010 -0.00255 D40 3.13574 -0.00001 -0.00024 -0.00051 -0.00075 3.13498 D41 -3.13772 -0.00001 -0.00045 0.00028 -0.00017 -3.13789 D42 0.00047 -0.00002 -0.00020 -0.00063 -0.00083 -0.00036 D43 0.00610 -0.00002 -0.00007 -0.00114 -0.00120 0.00490 D44 3.14157 -0.00001 0.00054 -0.00114 -0.00060 3.14097 D45 -3.13208 -0.00002 -0.00032 -0.00022 -0.00054 -3.13262 D46 0.00339 0.00000 0.00028 -0.00022 0.00006 0.00345 D47 -0.00271 0.00002 0.00011 0.00104 0.00115 -0.00156 D48 3.13276 0.00001 0.00051 -0.00014 0.00037 3.13313 D49 -3.13817 0.00000 -0.00050 0.00104 0.00054 -3.13762 D50 -0.00270 -0.00001 -0.00009 -0.00014 -0.00023 -0.00293 D51 -0.00439 0.00001 0.00041 -0.00021 0.00020 -0.00419 D52 3.11821 -0.00003 0.00079 -0.00243 -0.00164 3.11657 D53 -3.13989 0.00002 0.00001 0.00097 0.00098 -3.13891 D54 -0.01728 -0.00002 0.00039 -0.00125 -0.00087 -0.01815 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.049927 0.001800 NO RMS Displacement 0.010941 0.001200 NO Predicted change in Energy=-1.412726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218013 -0.057241 -0.037558 2 6 0 -0.087185 -0.025000 1.469264 3 7 0 1.164050 0.186065 2.290476 4 1 0 1.064983 0.924599 2.990121 5 1 0 1.226445 -0.757318 2.780926 6 1 0 2.000159 0.391510 1.735757 7 6 0 -0.678377 -1.394022 1.965043 8 8 0 -1.771973 -1.723790 1.476555 9 8 0 0.058611 -2.008249 2.794678 10 1 0 -0.778972 0.786802 1.699841 11 6 0 0.853848 1.212164 -0.565125 12 6 0 0.094998 2.382684 -0.726512 13 6 0 0.688089 3.560657 -1.179459 14 6 0 2.054683 3.591352 -1.477320 15 6 0 2.819639 2.434904 -1.324171 16 6 0 2.221163 1.253694 -0.873450 17 1 0 2.821607 0.350839 -0.779657 18 1 0 3.880268 2.445363 -1.560110 19 1 0 2.515609 4.509560 -1.830714 20 1 0 0.083895 4.455271 -1.304228 21 1 0 -0.969053 2.367979 -0.500858 22 1 0 -0.741764 -0.251888 -0.525528 23 1 0 0.862716 -0.918663 -0.251613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537758 0.000000 3 N 2.524664 1.511465 0.000000 4 H 3.293662 2.131252 1.022130 0.000000 5 H 3.074231 1.995588 1.065085 1.702551 0.000000 6 H 2.553834 2.145112 1.024206 1.652927 1.735170 7 C 2.569223 1.571472 2.448901 3.076701 2.167811 8 O 3.004991 2.392583 3.595865 4.165713 3.409687 9 O 3.442877 2.389823 2.508232 3.106860 1.711389 10 H 2.173694 1.091218 2.117797 2.254768 2.752226 11 C 1.514596 2.560246 3.050174 3.573100 3.900481 12 C 2.538311 3.263674 3.882038 4.108557 4.841685 13 C 3.822839 4.524789 4.863626 4.947347 5.883824 14 C 4.331108 5.133026 5.156112 5.296140 6.142440 15 C 3.825522 4.722715 4.567705 4.896218 5.438784 16 C 2.535720 3.528716 3.502534 4.046262 4.288134 17 H 2.737872 3.695940 3.492902 4.198351 4.055897 18 H 4.689702 5.569603 5.225828 5.562657 6.012032 19 H 5.417566 6.182768 6.124012 6.180348 7.118228 20 H 4.688838 5.272035 5.684606 5.645317 6.720490 21 H 2.739610 3.222642 4.135507 4.290405 5.035653 22 H 1.094154 2.111670 3.428383 4.124105 3.880972 23 H 1.097046 2.159252 2.788090 3.734617 3.058533 6 7 8 9 10 6 H 0.000000 7 C 3.227266 0.000000 8 O 4.332512 1.242305 0.000000 9 O 3.263397 1.268353 2.273632 0.000000 10 H 2.807332 2.199191 2.709055 3.116491 0.000000 11 C 2.698437 3.942292 4.436578 4.721413 2.824377 12 C 3.695563 4.701711 5.020181 5.628534 3.032797 13 C 4.501500 6.025277 6.405599 6.870423 4.258745 14 C 4.534956 6.646309 7.184665 7.320505 5.097985 15 C 3.769638 6.141312 6.798655 6.658063 4.981053 16 C 2.756840 4.845077 5.507547 5.363960 3.980028 17 H 2.646458 4.777845 5.522278 5.096598 4.393421 18 H 4.314610 6.924508 7.651863 7.307797 5.923396 19 H 5.472087 7.711134 8.256878 8.361394 6.097377 20 H 5.424733 6.744139 7.025510 7.653676 4.819402 21 H 4.210118 4.507528 4.614912 5.573869 2.716492 22 H 3.611857 2.740699 2.690012 3.840465 2.456121 23 H 2.638176 2.741259 3.252135 3.333718 3.067886 11 12 13 14 15 11 C 0.000000 12 C 1.404284 0.000000 13 C 2.433167 1.394467 0.000000 14 C 2.816849 2.421767 1.399014 0.000000 15 C 2.436304 2.789908 2.414904 1.394985 0.000000 16 C 1.402263 2.411801 2.786760 2.420128 1.398778 17 H 2.158700 3.400826 3.874878 3.402328 2.154026 18 H 3.416137 3.876478 3.402761 2.157059 1.086605 19 H 3.903330 3.406203 2.159717 1.086483 2.157131 20 H 3.414211 2.151626 1.086716 2.158778 3.400966 21 H 2.159399 1.087815 2.151535 3.404864 3.877694 22 H 2.165870 2.771558 4.124028 4.847320 4.532137 23 H 2.153786 3.422545 4.577740 4.823212 4.028193 16 17 18 19 20 16 C 0.000000 17 H 1.088338 0.000000 18 H 2.155042 2.473237 0.000000 19 H 3.406422 4.300386 2.489263 0.000000 20 H 3.873445 4.961513 4.303214 2.488648 0.000000 21 H 3.399696 4.302986 4.964264 4.300902 2.472021 22 H 3.341671 3.622909 5.450568 5.914843 4.842048 23 H 2.636512 2.393265 4.704727 5.889925 5.531159 21 22 23 21 H 0.000000 22 H 2.629824 0.000000 23 H 3.770878 1.758970 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.471586 -0.369210 0.787117 2 6 0 -1.417892 -0.141488 -0.403406 3 7 0 -1.256845 1.241658 -0.991197 4 1 0 -1.150521 1.235749 -2.007764 5 1 0 -2.201990 1.662732 -0.738600 6 1 0 -0.476183 1.775950 -0.598645 7 6 0 -2.924345 -0.229008 0.035303 8 8 0 -3.301492 -1.329397 0.471453 9 8 0 -3.566285 0.857573 -0.091089 10 1 0 -1.215639 -0.866011 -1.193922 11 6 0 0.996836 -0.230864 0.442735 12 6 0 1.658664 -1.225337 -0.295521 13 6 0 3.001700 -1.081661 -0.642146 14 6 0 3.709027 0.062927 -0.258940 15 6 0 3.064478 1.057255 0.477166 16 6 0 1.718302 0.908558 0.826850 17 1 0 1.230931 1.679013 1.421282 18 1 0 3.606364 1.946742 0.786818 19 1 0 4.755566 0.173545 -0.529061 20 1 0 3.499192 -1.864406 -1.208506 21 1 0 1.118211 -2.120586 -0.595161 22 1 0 -0.699605 -1.374909 1.152834 23 1 0 -0.737305 0.328133 1.591243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4399548 0.4523824 0.4209909 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8390129248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001642 -0.000161 -0.000068 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1560 561. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-12 for 1518 1495. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798948803 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000098737 0.000043029 0.000142862 2 6 -0.000280027 -0.000175604 0.000074376 3 7 -0.000006815 -0.000507002 0.000393613 4 1 0.000043294 -0.000073875 -0.000117433 5 1 0.000083216 0.000597427 -0.000195288 6 1 -0.000099062 -0.000137580 0.000062145 7 6 0.000243320 -0.000019764 0.000015045 8 8 -0.000018225 0.000091723 0.000024694 9 8 -0.000045699 0.000113332 -0.000120096 10 1 0.000036794 -0.000002420 -0.000013423 11 6 0.000007554 0.000122427 -0.000180432 12 6 0.000117889 -0.000110920 0.000035180 13 6 0.000123050 -0.000023120 -0.000036711 14 6 -0.000084166 -0.000048345 0.000054583 15 6 -0.000121153 -0.000047462 -0.000034039 16 6 0.000000941 0.000078655 -0.000059110 17 1 -0.000030395 0.000052610 -0.000042112 18 1 -0.000016860 0.000002442 -0.000004739 19 1 0.000002031 -0.000018532 0.000006759 20 1 0.000003476 -0.000010068 0.000022905 21 1 0.000017231 0.000023432 0.000019868 22 1 -0.000069273 0.000023035 -0.000055658 23 1 -0.000005857 0.000026580 0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597427 RMS 0.000135353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616980 RMS 0.000089689 Search for a local minimum. Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -2.11D-05 DEPred=-1.41D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 1.2202D+00 2.8170D-01 Trust test= 1.50D+00 RLast= 9.39D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00063 0.00240 0.00344 0.00787 0.01429 Eigenvalues --- 0.01759 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01775 0.01780 0.02024 0.03717 0.04159 Eigenvalues --- 0.04600 0.05117 0.05238 0.05662 0.06779 Eigenvalues --- 0.08569 0.09296 0.12854 0.14283 0.15451 Eigenvalues --- 0.15904 0.15994 0.16000 0.16003 0.16033 Eigenvalues --- 0.16424 0.17359 0.19056 0.21987 0.22007 Eigenvalues --- 0.22827 0.23455 0.24264 0.26428 0.26892 Eigenvalues --- 0.28488 0.30044 0.30519 0.34735 0.34792 Eigenvalues --- 0.34810 0.34813 0.34813 0.34828 0.34884 Eigenvalues --- 0.34896 0.36247 0.37501 0.38279 0.38411 Eigenvalues --- 0.39462 0.41354 0.41764 0.41815 0.42532 Eigenvalues --- 0.48719 0.56426 0.83350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.94250165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13764 -0.02097 -0.07392 -0.03595 -0.00681 Iteration 1 RMS(Cart)= 0.01071605 RMS(Int)= 0.00009208 Iteration 2 RMS(Cart)= 0.00009971 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90594 0.00012 -0.00091 -0.00019 -0.00110 2.90484 R2 2.86217 0.00011 -0.00001 0.00038 0.00037 2.86254 R3 2.06765 0.00008 -0.00013 0.00030 0.00017 2.06782 R4 2.07312 -0.00002 0.00003 -0.00017 -0.00014 2.07298 R5 2.85625 0.00005 0.00017 0.00073 0.00090 2.85715 R6 2.96965 -0.00025 0.00011 -0.00080 -0.00069 2.96896 R7 2.06210 -0.00003 0.00032 -0.00019 0.00013 2.06223 R8 1.93155 -0.00013 -0.00002 -0.00004 -0.00006 1.93149 R9 2.01272 -0.00062 0.00098 -0.00170 -0.00072 2.01200 R10 1.93547 -0.00015 0.00001 -0.00019 -0.00017 1.93530 R11 2.34762 -0.00001 0.00017 0.00031 0.00047 2.34809 R12 2.39684 -0.00016 0.00012 -0.00042 -0.00029 2.39655 R13 2.65371 -0.00017 -0.00001 -0.00028 -0.00029 2.65343 R14 2.64989 -0.00004 0.00008 -0.00010 -0.00002 2.64987 R15 2.63516 -0.00005 0.00015 0.00001 0.00016 2.63532 R16 2.05567 -0.00002 0.00002 -0.00001 0.00002 2.05569 R17 2.64375 -0.00016 0.00001 -0.00023 -0.00022 2.64353 R18 2.05360 -0.00001 0.00001 0.00000 0.00001 2.05361 R19 2.63614 -0.00011 0.00017 -0.00003 0.00014 2.63628 R20 2.05316 -0.00002 0.00002 -0.00001 0.00000 2.05316 R21 2.64331 -0.00011 -0.00003 -0.00014 -0.00016 2.64315 R22 2.05339 -0.00001 0.00002 -0.00002 0.00000 2.05338 R23 2.05666 -0.00006 0.00008 -0.00010 -0.00001 2.05665 A1 1.99003 0.00027 -0.00030 0.00031 0.00001 1.99004 A2 1.84070 -0.00009 -0.00030 0.00007 -0.00022 1.84048 A3 1.90106 -0.00004 0.00057 0.00029 0.00086 1.90192 A4 1.94121 -0.00011 0.00044 -0.00063 -0.00020 1.94101 A5 1.92137 -0.00008 -0.00017 -0.00018 -0.00035 1.92102 A6 1.86376 0.00004 -0.00023 0.00015 -0.00007 1.86368 A7 1.95090 0.00012 0.00171 -0.00055 0.00114 1.95204 A8 1.94501 -0.00001 0.00224 0.00027 0.00250 1.94751 A9 1.92674 -0.00005 -0.00049 -0.00026 -0.00073 1.92600 A10 1.83555 -0.00009 -0.00017 0.00062 0.00040 1.83595 A11 1.88191 -0.00002 -0.00089 -0.00018 -0.00108 1.88083 A12 1.92084 0.00006 -0.00247 0.00014 -0.00234 1.91850 A13 1.97422 -0.00002 0.00112 0.00069 0.00181 1.97603 A14 1.74670 0.00022 -0.00052 0.00076 0.00024 1.74694 A15 1.99275 -0.00004 0.00016 -0.00030 -0.00014 1.99260 A16 1.90759 -0.00008 0.00173 0.00067 0.00239 1.90999 A17 1.88065 0.00002 -0.00053 -0.00083 -0.00136 1.87929 A18 1.95978 -0.00010 -0.00186 -0.00087 -0.00274 1.95704 A19 2.02458 -0.00005 -0.00011 -0.00009 -0.00020 2.02438 A20 1.99287 -0.00004 0.00048 0.00008 0.00056 1.99342 A21 2.26550 0.00010 -0.00033 0.00003 -0.00031 2.26519 A22 2.10804 -0.00008 0.00027 -0.00001 0.00026 2.10830 A23 2.10686 0.00013 -0.00022 -0.00004 -0.00027 2.10658 A24 2.06799 -0.00005 -0.00004 0.00006 0.00003 2.06801 A25 2.10787 0.00003 0.00000 0.00004 0.00004 2.10790 A26 2.08687 0.00000 0.00007 0.00016 0.00023 2.08710 A27 2.08843 -0.00003 -0.00007 -0.00019 -0.00026 2.08817 A28 2.09804 0.00000 0.00003 -0.00004 -0.00002 2.09802 A29 2.09006 -0.00001 -0.00004 -0.00006 -0.00010 2.08996 A30 2.09508 0.00001 0.00002 0.00011 0.00012 2.09520 A31 2.08759 -0.00002 -0.00003 -0.00004 -0.00007 2.08752 A32 2.09694 0.00002 0.00005 0.00003 0.00007 2.09701 A33 2.09865 0.00000 -0.00001 0.00001 -0.00001 2.09865 A34 2.09534 0.00002 -0.00003 0.00009 0.00006 2.09540 A35 2.09837 -0.00002 -0.00003 -0.00009 -0.00012 2.09825 A36 2.08946 0.00000 0.00006 0.00001 0.00007 2.08953 A37 2.10953 0.00001 0.00008 -0.00011 -0.00004 2.10950 A38 2.08799 0.00002 0.00013 -0.00004 0.00009 2.08808 A39 2.08548 -0.00003 -0.00021 0.00015 -0.00005 2.08543 D1 -1.04415 -0.00006 0.00084 -0.00096 -0.00010 -1.04425 D2 -3.09254 -0.00001 -0.00142 -0.00156 -0.00299 -3.09553 D3 1.05051 -0.00004 0.00052 -0.00174 -0.00121 1.04930 D4 3.10432 -0.00002 0.00069 -0.00041 0.00029 3.10461 D5 1.05593 0.00003 -0.00157 -0.00100 -0.00259 1.05334 D6 -1.08421 0.00000 0.00037 -0.00118 -0.00081 -1.08502 D7 1.10931 0.00000 0.00084 -0.00075 0.00010 1.10941 D8 -0.93908 0.00004 -0.00142 -0.00135 -0.00279 -0.94186 D9 -3.07921 0.00001 0.00052 -0.00153 -0.00101 -3.08022 D10 -1.28605 0.00008 -0.00084 0.01085 0.01001 -1.27605 D11 1.82891 0.00008 -0.00076 0.01122 0.01045 1.83936 D12 0.79251 0.00006 -0.00112 0.01069 0.00958 0.80209 D13 -2.37571 0.00007 -0.00104 0.01106 0.01002 -2.36569 D14 2.85471 -0.00001 -0.00123 0.01038 0.00914 2.86386 D15 -0.31350 0.00000 -0.00116 0.01074 0.00959 -0.30392 D16 2.28504 -0.00005 -0.01885 -0.00726 -0.02611 2.25893 D17 -1.97085 -0.00002 -0.01669 -0.00576 -0.02245 -1.99330 D18 0.12587 -0.00003 -0.01917 -0.00646 -0.02563 0.10024 D19 -1.88497 -0.00006 -0.01534 -0.00685 -0.02219 -1.90716 D20 0.14232 -0.00003 -0.01317 -0.00535 -0.01853 0.12379 D21 2.23903 -0.00004 -0.01566 -0.00605 -0.02170 2.21733 D22 0.16429 -0.00004 -0.01872 -0.00646 -0.02519 0.13910 D23 2.19158 -0.00002 -0.01656 -0.00497 -0.02153 2.17005 D24 -1.99489 -0.00002 -0.01904 -0.00566 -0.02470 -2.01959 D25 -1.10413 0.00000 0.01188 -0.00059 0.01129 -1.09284 D26 2.01608 0.00003 0.01322 0.00020 0.01342 2.02950 D27 3.06203 -0.00008 0.00872 -0.00046 0.00827 3.07030 D28 -0.10094 -0.00005 0.01006 0.00033 0.01040 -0.09055 D29 1.03939 -0.00004 0.01109 -0.00065 0.01043 1.04982 D30 -2.12358 -0.00001 0.01242 0.00014 0.01256 -2.11103 D31 3.11245 -0.00001 0.00000 0.00006 0.00006 3.11251 D32 -0.03539 0.00001 -0.00004 0.00072 0.00068 -0.03471 D33 -0.00310 -0.00001 -0.00008 -0.00030 -0.00037 -0.00347 D34 3.13225 0.00000 -0.00011 0.00036 0.00025 3.13250 D35 -3.10910 0.00000 0.00005 -0.00055 -0.00050 -3.10960 D36 0.05335 0.00001 0.00017 -0.00076 -0.00060 0.05275 D37 0.00646 0.00000 0.00013 -0.00019 -0.00006 0.00640 D38 -3.11427 0.00001 0.00024 -0.00040 -0.00016 -3.11443 D39 -0.00255 0.00000 -0.00001 0.00026 0.00026 -0.00230 D40 3.13498 0.00001 -0.00012 0.00074 0.00062 3.13560 D41 -3.13789 -0.00001 0.00003 -0.00040 -0.00037 -3.13826 D42 -0.00036 0.00000 -0.00008 0.00008 -0.00001 -0.00036 D43 0.00490 0.00001 0.00003 0.00027 0.00030 0.00520 D44 3.14097 0.00001 -0.00003 0.00019 0.00016 3.14113 D45 -3.13262 0.00000 0.00015 -0.00021 -0.00006 -3.13268 D46 0.00345 0.00000 0.00009 -0.00029 -0.00020 0.00324 D47 -0.00156 -0.00002 0.00002 -0.00075 -0.00073 -0.00229 D48 3.13313 0.00000 -0.00007 0.00022 0.00014 3.13327 D49 -3.13762 -0.00001 0.00008 -0.00068 -0.00059 -3.13822 D50 -0.00293 0.00000 -0.00001 0.00030 0.00029 -0.00265 D51 -0.00419 0.00001 -0.00010 0.00072 0.00062 -0.00357 D52 3.11657 0.00000 -0.00021 0.00093 0.00072 3.11729 D53 -3.13891 -0.00001 -0.00001 -0.00025 -0.00026 -3.13917 D54 -0.01815 -0.00001 -0.00012 -0.00004 -0.00016 -0.01831 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.039087 0.001800 NO RMS Displacement 0.010715 0.001200 NO Predicted change in Energy=-5.745834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222811 -0.059949 -0.039092 2 6 0 -0.087075 -0.027529 1.466174 3 7 0 1.160391 0.187956 2.292830 4 1 0 1.065895 0.942577 2.975696 5 1 0 1.210689 -0.745965 2.801610 6 1 0 2.002819 0.372192 1.740396 7 6 0 -0.679683 -1.394838 1.963831 8 8 0 -1.766379 -1.731380 1.464056 9 8 0 0.047399 -2.000300 2.808280 10 1 0 -0.781228 0.783295 1.693383 11 6 0 0.856385 1.211204 -0.565729 12 6 0 0.097480 2.382567 -0.719218 13 6 0 0.688879 3.561794 -1.171373 14 6 0 2.053728 3.592634 -1.476572 15 6 0 2.818631 2.434972 -1.331899 16 6 0 2.221982 1.252814 -0.881509 17 1 0 2.822447 0.349373 -0.793759 18 1 0 3.877984 2.445653 -1.573488 19 1 0 2.513425 4.511761 -1.829184 20 1 0 0.084563 4.457248 -1.289392 21 1 0 -0.965288 2.368120 -0.487532 22 1 0 -0.735081 -0.257591 -0.529751 23 1 0 0.870677 -0.919334 -0.251400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537175 0.000000 3 N 2.525544 1.511941 0.000000 4 H 3.287065 2.132862 1.022100 0.000000 5 H 3.084819 1.995929 1.064704 1.703656 0.000000 6 H 2.553772 2.145374 1.024114 1.652007 1.733181 7 C 2.570628 1.571108 2.449357 3.087786 2.167122 8 O 3.001668 2.392315 3.596762 4.178142 3.409256 9 O 3.450110 2.389803 2.508566 3.118635 1.710744 10 H 2.172700 1.091287 2.117462 2.254231 2.744911 11 C 1.514791 2.559923 3.051362 3.557772 3.910883 12 C 2.538536 3.258613 3.875375 4.082130 4.839750 13 C 3.823128 4.521283 4.858581 4.919413 5.883338 14 C 4.331278 5.133067 5.157352 5.274591 6.151179 15 C 3.825476 4.726124 4.575752 4.884127 5.457997 16 C 2.535685 3.533078 3.512453 4.038665 4.310823 17 H 2.737731 3.703332 3.509347 4.200732 4.089524 18 H 4.689638 5.574753 5.237454 5.555372 6.036752 19 H 5.417737 6.182810 6.125112 6.158027 7.126364 20 H 4.689076 5.266482 5.675965 5.613101 6.714007 21 H 2.740109 3.213620 4.123352 4.260496 5.025023 22 H 1.094243 2.111056 3.429036 4.119718 3.888765 23 H 1.096972 2.159320 2.789826 3.730813 3.076773 6 7 8 9 10 6 H 0.000000 7 C 3.219959 0.000000 8 O 4.325301 1.242555 0.000000 9 O 3.254652 1.268198 2.273554 0.000000 10 H 2.814628 2.197206 2.710480 3.110951 0.000000 11 C 2.708591 3.943302 4.433702 4.727806 2.822848 12 C 3.704272 4.698034 5.016494 5.626302 3.024970 13 C 4.514244 6.022514 6.402458 6.869209 4.253011 14 C 4.552222 6.647014 7.182314 7.325724 5.096860 15 C 3.789408 6.145526 6.796924 6.670266 4.983909 16 C 2.774512 4.850328 5.505825 5.378300 3.983690 17 H 2.663504 4.786595 5.521284 5.118256 4.400072 18 H 4.335587 6.930680 7.650693 7.323918 5.928249 19 H 5.489869 7.711733 8.254633 8.366260 6.096284 20 H 5.435716 6.739024 7.021864 7.648021 4.810871 21 H 4.213911 4.500067 4.610460 5.565160 2.702210 22 H 3.611965 2.741231 2.685311 3.846006 2.455178 23 H 2.630026 2.745354 3.249041 3.347823 3.067558 11 12 13 14 15 11 C 0.000000 12 C 1.404133 0.000000 13 C 2.433134 1.394552 0.000000 14 C 2.816821 2.421726 1.398896 0.000000 15 C 2.436193 2.789765 2.414816 1.395058 0.000000 16 C 1.402250 2.411679 2.786722 2.420159 1.398692 17 H 2.158737 3.400718 3.874836 3.402338 2.153911 18 H 3.416066 3.876335 3.402625 2.157051 1.086604 19 H 3.903304 3.406213 2.159657 1.086486 2.157196 20 H 3.414118 2.151643 1.086722 2.158751 3.400961 21 H 2.159412 1.087824 2.151457 3.404716 3.877559 22 H 2.165968 2.774796 4.126385 4.847491 4.530145 23 H 2.153648 3.423338 4.578200 4.822709 4.026584 16 17 18 19 20 16 C 0.000000 17 H 1.088330 0.000000 18 H 2.155004 2.473161 0.000000 19 H 3.406430 4.300358 2.489218 0.000000 20 H 3.873413 4.961481 4.303170 2.488718 0.000000 21 H 3.399679 4.303027 4.964131 4.300776 2.471765 22 H 3.339054 3.618579 5.447687 5.915069 4.845470 23 H 2.634633 2.390225 4.702654 5.889382 5.532001 21 22 23 21 H 0.000000 22 H 2.636121 0.000000 23 H 3.772781 1.758932 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.470730 -0.365769 0.789959 2 6 0 -1.417981 -0.140232 -0.399476 3 7 0 -1.257641 1.241404 -0.992212 4 1 0 -1.128564 1.232406 -2.006089 5 1 0 -2.210548 1.655745 -0.760080 6 1 0 -0.491025 1.785541 -0.585979 7 6 0 -2.924714 -0.228783 0.036751 8 8 0 -3.298268 -1.325917 0.484743 9 8 0 -3.571854 0.852550 -0.105582 10 1 0 -1.216007 -0.866526 -1.188532 11 6 0 0.997572 -0.229671 0.443323 12 6 0 1.654808 -1.220649 -0.303400 13 6 0 2.997660 -1.078574 -0.651736 14 6 0 3.709291 0.060794 -0.261440 15 6 0 3.069348 1.051400 0.483785 16 6 0 1.723368 0.904519 0.834648 17 1 0 1.239559 1.672201 1.435528 18 1 0 3.614662 1.936881 0.798850 19 1 0 4.755583 0.170314 -0.532972 20 1 0 3.491338 -1.858508 -1.225277 21 1 0 1.111064 -2.111872 -0.609057 22 1 0 -0.699135 -1.370595 1.158094 23 1 0 -0.734185 0.333305 1.593223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4402852 0.4518158 0.4211307 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7743589317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000167 0.000123 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 5.68D-15 for 1793 273. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 875. Iteration 1 A^-1*A deviation from orthogonality is 6.21D-11 for 1523 1500. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00676 SCF Done: E(RB3LYP) = -554.798957414 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000053958 0.000121078 -0.000034016 2 6 -0.000206802 -0.000006569 0.000191272 3 7 -0.000039109 -0.000192803 0.000368679 4 1 -0.000069216 -0.000056443 -0.000099185 5 1 0.000150496 0.000269463 -0.000210337 6 1 -0.000125702 -0.000212137 -0.000004748 7 6 -0.000077416 -0.000195245 -0.000106290 8 8 0.000218849 0.000162547 0.000084335 9 8 0.000016160 0.000101168 0.000018989 10 1 0.000070132 0.000029583 0.000025265 11 6 0.000108850 -0.000024742 -0.000141586 12 6 0.000088043 0.000002637 0.000032608 13 6 0.000044788 -0.000049009 0.000009898 14 6 -0.000024937 -0.000080312 0.000010375 15 6 -0.000109134 0.000023627 -0.000003616 16 6 -0.000013147 0.000072699 -0.000088599 17 1 -0.000062333 0.000070355 -0.000028507 18 1 -0.000012315 -0.000005957 -0.000015439 19 1 0.000001060 -0.000017224 0.000004366 20 1 0.000008111 -0.000010901 0.000011663 21 1 0.000012132 0.000018808 -0.000002833 22 1 -0.000029418 0.000001723 -0.000044761 23 1 -0.000003052 -0.000022343 0.000022468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368679 RMS 0.000103485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331922 RMS 0.000080772 Search for a local minimum. Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -8.61D-06 DEPred=-5.75D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 1.2202D+00 2.3724D-01 Trust test= 1.50D+00 RLast= 7.91D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00035 0.00242 0.00305 0.00873 0.01435 Eigenvalues --- 0.01760 0.01763 0.01764 0.01765 0.01766 Eigenvalues --- 0.01777 0.01791 0.02025 0.03706 0.04109 Eigenvalues --- 0.04637 0.05153 0.05270 0.05689 0.07064 Eigenvalues --- 0.08640 0.09308 0.12971 0.13816 0.15802 Eigenvalues --- 0.15948 0.15992 0.16000 0.16004 0.16307 Eigenvalues --- 0.16339 0.17877 0.18949 0.21990 0.22012 Eigenvalues --- 0.22925 0.23442 0.24435 0.26421 0.26947 Eigenvalues --- 0.28437 0.29647 0.32051 0.34592 0.34741 Eigenvalues --- 0.34795 0.34813 0.34813 0.34816 0.34832 Eigenvalues --- 0.35062 0.35252 0.37121 0.38266 0.38439 Eigenvalues --- 0.39699 0.41441 0.41804 0.41845 0.42689 Eigenvalues --- 0.49385 0.55805 0.86769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.50690667D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54171 -0.49551 -0.00568 0.01916 -0.05968 Iteration 1 RMS(Cart)= 0.01332707 RMS(Int)= 0.00014134 Iteration 2 RMS(Cart)= 0.00015204 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90484 0.00027 -0.00097 0.00032 -0.00065 2.90419 R2 2.86254 0.00010 0.00008 0.00047 0.00055 2.86309 R3 2.06782 0.00004 0.00003 0.00015 0.00018 2.06800 R4 2.07298 0.00002 -0.00003 -0.00002 -0.00006 2.07292 R5 2.85715 -0.00009 0.00047 0.00017 0.00064 2.85779 R6 2.96896 -0.00012 -0.00006 -0.00027 -0.00033 2.96863 R7 2.06223 -0.00002 0.00026 -0.00006 0.00019 2.06242 R8 1.93149 -0.00010 -0.00011 -0.00005 -0.00016 1.93133 R9 2.01200 -0.00033 0.00056 -0.00165 -0.00109 2.01091 R10 1.93530 -0.00015 -0.00019 -0.00016 -0.00035 1.93495 R11 2.34809 -0.00026 0.00027 -0.00004 0.00022 2.34831 R12 2.39655 -0.00003 -0.00009 -0.00010 -0.00019 2.39636 R13 2.65343 -0.00007 -0.00016 -0.00004 -0.00020 2.65323 R14 2.64987 -0.00006 -0.00002 -0.00013 -0.00015 2.64972 R15 2.63532 -0.00008 0.00014 -0.00009 0.00005 2.63537 R16 2.05569 -0.00002 0.00002 -0.00001 0.00001 2.05570 R17 2.64353 -0.00011 -0.00012 -0.00014 -0.00026 2.64327 R18 2.05361 -0.00002 0.00001 -0.00002 -0.00001 2.05360 R19 2.63628 -0.00013 0.00012 -0.00014 -0.00002 2.63626 R20 2.05316 -0.00001 0.00001 -0.00001 -0.00001 2.05315 R21 2.64315 -0.00008 -0.00011 -0.00010 -0.00021 2.64294 R22 2.05338 -0.00001 0.00001 0.00000 0.00001 2.05339 R23 2.05665 -0.00009 0.00003 -0.00025 -0.00022 2.05643 A1 1.99004 0.00031 -0.00019 0.00090 0.00072 1.99075 A2 1.84048 -0.00009 -0.00010 -0.00016 -0.00026 1.84022 A3 1.90192 -0.00009 0.00060 -0.00002 0.00058 1.90250 A4 1.94101 -0.00012 0.00019 -0.00048 -0.00028 1.94073 A5 1.92102 -0.00006 -0.00028 -0.00006 -0.00034 1.92067 A6 1.86368 0.00004 -0.00020 -0.00026 -0.00046 1.86322 A7 1.95204 0.00011 0.00169 -0.00045 0.00122 1.95326 A8 1.94751 0.00000 0.00265 0.00056 0.00320 1.95071 A9 1.92600 -0.00003 -0.00069 0.00018 -0.00049 1.92551 A10 1.83595 -0.00013 -0.00008 0.00047 0.00034 1.83629 A11 1.88083 -0.00001 -0.00104 -0.00094 -0.00199 1.87884 A12 1.91850 0.00006 -0.00262 0.00015 -0.00248 1.91603 A13 1.97603 -0.00010 0.00159 0.00005 0.00163 1.97766 A14 1.74694 0.00016 -0.00064 0.00147 0.00082 1.74775 A15 1.99260 -0.00012 -0.00007 -0.00104 -0.00112 1.99148 A16 1.90999 0.00002 0.00263 0.00074 0.00337 1.91335 A17 1.87929 0.00014 -0.00081 0.00055 -0.00026 1.87903 A18 1.95704 -0.00011 -0.00255 -0.00175 -0.00431 1.95273 A19 2.02438 -0.00007 -0.00025 -0.00059 -0.00084 2.02354 A20 1.99342 -0.00006 0.00065 0.00040 0.00105 1.99447 A21 2.26519 0.00013 -0.00035 0.00021 -0.00015 2.26504 A22 2.10830 -0.00010 0.00027 -0.00014 0.00013 2.10843 A23 2.10658 0.00017 -0.00027 0.00034 0.00006 2.10665 A24 2.06801 -0.00007 -0.00001 -0.00015 -0.00016 2.06785 A25 2.10790 0.00004 0.00002 0.00010 0.00012 2.10803 A26 2.08710 0.00000 0.00013 0.00018 0.00031 2.08741 A27 2.08817 -0.00003 -0.00015 -0.00029 -0.00044 2.08773 A28 2.09802 0.00000 0.00001 -0.00001 -0.00001 2.09801 A29 2.08996 -0.00001 -0.00007 -0.00004 -0.00012 2.08984 A30 2.09520 0.00000 0.00007 0.00006 0.00012 2.09532 A31 2.08752 -0.00001 -0.00006 -0.00006 -0.00012 2.08740 A32 2.09701 0.00002 0.00007 0.00006 0.00013 2.09714 A33 2.09865 0.00000 -0.00001 0.00000 -0.00001 2.09863 A34 2.09540 0.00002 0.00002 0.00006 0.00008 2.09547 A35 2.09825 -0.00001 -0.00008 -0.00005 -0.00013 2.09812 A36 2.08953 -0.00001 0.00007 -0.00001 0.00005 2.08958 A37 2.10950 0.00003 0.00003 0.00006 0.00009 2.10958 A38 2.08808 -0.00001 0.00007 -0.00020 -0.00013 2.08795 A39 2.08543 -0.00001 -0.00010 0.00015 0.00005 2.08548 D1 -1.04425 -0.00008 0.00018 -0.00228 -0.00209 -1.04634 D2 -3.09553 0.00001 -0.00248 -0.00294 -0.00543 -3.10096 D3 1.04930 -0.00005 -0.00049 -0.00364 -0.00413 1.04517 D4 3.10461 -0.00006 0.00012 -0.00212 -0.00199 3.10263 D5 1.05334 0.00003 -0.00253 -0.00279 -0.00533 1.04801 D6 -1.08502 -0.00002 -0.00054 -0.00349 -0.00403 -1.08905 D7 1.10941 -0.00001 0.00013 -0.00173 -0.00159 1.10782 D8 -0.94186 0.00008 -0.00252 -0.00240 -0.00493 -0.94679 D9 -3.08022 0.00002 -0.00053 -0.00310 -0.00363 -3.08385 D10 -1.27605 0.00004 0.00563 0.00587 0.01150 -1.26455 D11 1.83936 0.00006 0.00479 0.00807 0.01286 1.85222 D12 0.80209 0.00006 0.00551 0.00595 0.01146 0.81354 D13 -2.36569 0.00007 0.00466 0.00815 0.01282 -2.35287 D14 2.86386 -0.00001 0.00520 0.00529 0.01049 2.87435 D15 -0.30392 0.00000 0.00436 0.00749 0.01185 -0.29207 D16 2.25893 -0.00002 -0.02573 -0.00534 -0.03107 2.22786 D17 -1.99330 0.00006 -0.02239 -0.00362 -0.02601 -2.01931 D18 0.10024 -0.00003 -0.02587 -0.00528 -0.03115 0.06909 D19 -1.90716 -0.00004 -0.02166 -0.00462 -0.02628 -1.93344 D20 0.12379 0.00004 -0.01831 -0.00290 -0.02122 0.10257 D21 2.21733 -0.00005 -0.02180 -0.00456 -0.02636 2.19097 D22 0.13910 -0.00003 -0.02524 -0.00466 -0.02989 0.10921 D23 2.17005 0.00004 -0.02189 -0.00294 -0.02483 2.14522 D24 -2.01959 -0.00004 -0.02538 -0.00460 -0.02997 -2.04956 D25 -1.09284 0.00000 0.01324 0.00458 0.01783 -1.07501 D26 2.02950 0.00006 0.01532 0.00579 0.02111 2.05061 D27 3.07030 -0.00005 0.00981 0.00452 0.01434 3.08464 D28 -0.09055 0.00001 0.01188 0.00572 0.01761 -0.07293 D29 1.04982 0.00001 0.01236 0.00530 0.01765 1.06747 D30 -2.11103 0.00006 0.01444 0.00650 0.02092 -2.09010 D31 3.11251 0.00001 -0.00056 0.00165 0.00109 3.11359 D32 -0.03471 0.00000 -0.00027 0.00102 0.00075 -0.03396 D33 -0.00347 -0.00001 0.00027 -0.00052 -0.00025 -0.00372 D34 3.13250 -0.00001 0.00056 -0.00114 -0.00058 3.13191 D35 -3.10960 -0.00001 0.00036 -0.00170 -0.00134 -3.11094 D36 0.05275 0.00000 0.00009 -0.00195 -0.00185 0.05090 D37 0.00640 0.00000 -0.00046 0.00046 -0.00001 0.00640 D38 -3.11443 0.00001 -0.00073 0.00021 -0.00052 -3.11495 D39 -0.00230 0.00000 -0.00009 0.00038 0.00029 -0.00201 D40 3.13560 0.00000 0.00017 -0.00005 0.00012 3.13572 D41 -3.13826 0.00001 -0.00037 0.00100 0.00063 -3.13763 D42 -0.00036 0.00001 -0.00012 0.00058 0.00046 0.00010 D43 0.00520 0.00000 0.00009 -0.00016 -0.00008 0.00513 D44 3.14113 0.00000 0.00031 -0.00025 0.00006 3.14119 D45 -3.13268 0.00000 -0.00017 0.00026 0.00009 -3.13259 D46 0.00324 0.00000 0.00005 0.00018 0.00023 0.00347 D47 -0.00229 0.00000 -0.00028 0.00010 -0.00018 -0.00247 D48 3.13327 0.00000 0.00039 -0.00020 0.00019 3.13346 D49 -3.13822 0.00000 -0.00050 0.00019 -0.00031 -3.13853 D50 -0.00265 0.00000 0.00017 -0.00012 0.00005 -0.00260 D51 -0.00357 0.00000 0.00047 -0.00026 0.00022 -0.00335 D52 3.11729 0.00000 0.00074 -0.00001 0.00073 3.11802 D53 -3.13917 0.00000 -0.00019 0.00005 -0.00014 -3.13931 D54 -0.01831 0.00000 0.00008 0.00030 0.00037 -0.01794 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.051933 0.001800 NO RMS Displacement 0.013325 0.001200 NO Predicted change in Energy=-5.492784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229603 -0.062407 -0.040073 2 6 0 -0.086341 -0.030644 1.463594 3 7 0 1.156605 0.187335 2.296992 4 1 0 1.068592 0.960083 2.960039 5 1 0 1.191630 -0.735318 2.825999 6 1 0 2.006182 0.344710 1.747548 7 6 0 -0.682977 -1.395555 1.962472 8 8 0 -1.759057 -1.739921 1.445077 9 8 0 0.027739 -1.989731 2.828446 10 1 0 -0.781508 0.780276 1.687823 11 6 0 0.860259 1.210916 -0.565813 12 6 0 0.100752 2.382888 -0.710466 13 6 0 0.689288 3.563448 -1.162955 14 6 0 2.051815 3.594903 -1.477684 15 6 0 2.817260 2.436513 -1.342078 16 6 0 2.223524 1.253251 -0.891078 17 1 0 2.824355 0.349589 -0.809793 18 1 0 3.874921 2.447744 -1.590970 19 1 0 2.509412 4.514996 -1.830497 20 1 0 0.084282 4.459337 -1.273870 21 1 0 -0.960510 2.368276 -0.471977 22 1 0 -0.725747 -0.264066 -0.534258 23 1 0 0.881373 -0.919351 -0.250123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536829 0.000000 3 N 2.526574 1.512277 0.000000 4 H 3.278728 2.134187 1.022015 0.000000 5 H 3.097204 1.996477 1.064126 1.705136 0.000000 6 H 2.552952 2.144801 1.023931 1.651633 1.730032 7 C 2.572989 1.570934 2.449797 3.100348 2.166966 8 O 2.995745 2.391641 3.597382 4.192937 3.409212 9 O 3.461752 2.390366 2.509263 3.130829 1.711199 10 H 2.172115 1.091388 2.116353 2.252495 2.736009 11 C 1.515084 2.560472 3.054699 3.540896 3.924540 12 C 2.538798 3.253718 3.870410 4.053849 4.839401 13 C 3.823480 4.518613 4.856723 4.890855 5.885872 14 C 4.331639 5.134922 5.163438 5.253797 6.165421 15 C 3.825675 4.731761 4.589052 4.872976 5.484163 16 C 2.535920 3.539541 3.526795 4.031243 4.340031 17 H 2.737690 3.712818 3.529848 4.203217 4.130592 18 H 4.689828 5.582506 5.254992 5.549802 6.069724 19 H 5.418096 6.184805 6.131468 6.136986 7.140398 20 H 4.689300 5.261440 5.670179 5.580289 6.709663 21 H 2.740644 3.203971 4.111675 4.228356 5.014045 22 H 1.094340 2.110626 3.429722 4.114402 3.897402 23 H 1.096941 2.159421 2.790753 3.724575 3.097201 6 7 8 9 10 6 H 0.000000 7 C 3.210341 0.000000 8 O 4.314417 1.242672 0.000000 9 O 3.245333 1.268098 2.273489 0.000000 10 H 2.822145 2.195309 2.714022 3.103037 0.000000 11 C 2.723066 3.945566 4.428536 4.739010 2.821298 12 C 3.718422 4.694194 5.010270 5.625746 3.016378 13 C 4.534921 6.020226 6.397026 6.870715 4.246908 14 C 4.579078 6.649694 7.178135 7.336741 5.096104 15 C 3.818282 6.152759 6.793637 6.690764 4.987439 16 C 2.799113 4.858670 5.502513 5.401228 3.988065 17 H 2.685037 4.799203 5.518890 5.150753 4.407474 18 H 4.365850 6.940629 7.648256 7.350050 5.934077 19 H 5.517874 7.714439 8.250647 8.377106 6.095643 20 H 5.454614 6.733673 7.015794 7.643472 4.801740 21 H 4.221655 4.491101 4.603265 5.555326 2.686731 22 H 3.611189 2.741489 2.676498 3.854016 2.455892 23 H 2.617964 2.751280 3.243287 3.369272 3.067498 11 12 13 14 15 11 C 0.000000 12 C 1.404028 0.000000 13 C 2.433150 1.394576 0.000000 14 C 2.816862 2.421621 1.398757 0.000000 15 C 2.436088 2.789484 2.414608 1.395050 0.000000 16 C 1.402170 2.411402 2.786540 2.420108 1.398581 17 H 2.158490 3.400321 3.874548 3.402199 2.153747 18 H 3.415974 3.876060 3.402388 2.156971 1.086609 19 H 3.903341 3.406170 2.159607 1.086482 2.157178 20 H 3.414048 2.151589 1.086716 2.158697 3.400829 21 H 2.159512 1.087828 2.151214 3.404433 3.877278 22 H 2.166099 2.778581 4.128855 4.847324 4.527538 23 H 2.153635 3.424334 4.578826 4.822378 4.025151 16 17 18 19 20 16 C 0.000000 17 H 1.088214 0.000000 18 H 2.154941 2.473092 0.000000 19 H 3.406349 4.300191 2.489080 0.000000 20 H 3.873225 4.961189 4.303022 2.488812 0.000000 21 H 3.399560 4.302839 4.963855 4.300505 2.471266 22 H 3.335832 3.613269 5.443960 5.914889 4.849093 23 H 2.632944 2.387177 4.700694 5.888991 5.532964 21 22 23 21 H 0.000000 22 H 2.643524 0.000000 23 H 3.774950 1.758684 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.469041 -0.361189 0.792278 2 6 0 -1.418718 -0.136900 -0.395009 3 7 0 -1.261613 1.244383 -0.990288 4 1 0 -1.106179 1.234199 -2.000363 5 1 0 -2.223160 1.649173 -0.780675 6 1 0 -0.513066 1.799745 -0.566395 7 6 0 -2.925713 -0.229836 0.038768 8 8 0 -3.291362 -1.323072 0.502847 9 8 0 -3.582450 0.842511 -0.125062 10 1 0 -1.216261 -0.862534 -1.184689 11 6 0 0.999113 -0.227562 0.442780 12 6 0 1.650524 -1.213936 -0.314864 13 6 0 2.993337 -1.074456 -0.664496 14 6 0 3.710853 0.057571 -0.264238 15 6 0 3.076755 1.043460 0.492140 16 6 0 1.730844 0.899259 0.843936 17 1 0 1.251489 1.663270 1.452800 18 1 0 3.626687 1.923321 0.814843 19 1 0 4.757077 0.165226 -0.536762 20 1 0 3.482240 -1.850939 -1.246733 21 1 0 1.102660 -2.099999 -0.628084 22 1 0 -0.697802 -1.365224 1.162631 23 1 0 -0.729627 0.339086 1.595390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4411203 0.4508661 0.4210546 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.6274106143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000715 -0.000317 0.000013 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10101675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 1148 356. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1423. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-09 for 1212 1211. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 5. Iteration 2 A*A^-1 deviation from orthogonality is 7.25D-15 for 1536 29. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 349. Iteration 2 A^-1*A deviation from orthogonality is 6.63D-16 for 1394 516. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798964942 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 0.000002145 0.000148970 -0.000105433 2 6 -0.000057459 0.000107384 0.000191392 3 7 0.000059633 0.000022464 0.000146826 4 1 -0.000091773 -0.000061329 -0.000044565 5 1 0.000065280 0.000001222 -0.000034552 6 1 -0.000079032 -0.000127245 -0.000023723 7 6 -0.000297129 -0.000257503 -0.000150507 8 8 0.000250762 0.000113865 0.000126179 9 8 0.000092952 0.000159334 -0.000027013 10 1 0.000038463 0.000015734 0.000023329 11 6 0.000130555 -0.000142784 -0.000064728 12 6 0.000021463 0.000062778 0.000002080 13 6 -0.000034794 -0.000051650 0.000021986 14 6 0.000031087 -0.000053589 0.000000705 15 6 -0.000061176 0.000044651 -0.000019654 16 6 -0.000045723 0.000044193 -0.000054857 17 1 -0.000045057 0.000032601 -0.000016737 18 1 -0.000008031 -0.000015330 -0.000017554 19 1 -0.000001812 -0.000008678 -0.000001081 20 1 0.000009485 -0.000000630 0.000010396 21 1 0.000010173 0.000010226 0.000009654 22 1 0.000005458 0.000002304 -0.000013399 23 1 0.000004531 -0.000046989 0.000041254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297129 RMS 0.000088069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295013 RMS 0.000065253 Search for a local minimum. Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -7.53D-06 DEPred=-5.49D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 1.2202D+00 2.9911D-01 Trust test= 1.37D+00 RLast= 9.97D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00043 0.00249 0.00270 0.00872 0.01442 Eigenvalues --- 0.01760 0.01763 0.01764 0.01765 0.01766 Eigenvalues --- 0.01780 0.01795 0.02026 0.03770 0.04179 Eigenvalues --- 0.04618 0.05153 0.05248 0.05715 0.06943 Eigenvalues --- 0.08456 0.09344 0.12900 0.13842 0.15781 Eigenvalues --- 0.15946 0.15973 0.15997 0.16007 0.16031 Eigenvalues --- 0.16376 0.17711 0.19006 0.21982 0.22017 Eigenvalues --- 0.22505 0.23452 0.24313 0.26377 0.27960 Eigenvalues --- 0.28418 0.29090 0.31763 0.34032 0.34749 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34834 Eigenvalues --- 0.34983 0.35300 0.37119 0.38268 0.38471 Eigenvalues --- 0.39825 0.41407 0.41793 0.41861 0.43225 Eigenvalues --- 0.48414 0.55794 0.84333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.34792283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50997 -0.20207 -0.53972 0.17369 0.05814 Iteration 1 RMS(Cart)= 0.01082837 RMS(Int)= 0.00004567 Iteration 2 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90419 0.00020 0.00017 -0.00011 0.00006 2.90425 R2 2.86309 0.00000 0.00029 -0.00016 0.00013 2.86322 R3 2.06800 0.00000 0.00025 -0.00016 0.00009 2.06809 R4 2.07292 0.00004 -0.00003 0.00010 0.00007 2.07299 R5 2.85779 -0.00006 0.00041 -0.00004 0.00037 2.85816 R6 2.96863 -0.00004 -0.00013 0.00023 0.00009 2.96873 R7 2.06242 -0.00001 -0.00008 0.00011 0.00003 2.06246 R8 1.93133 -0.00006 -0.00031 0.00017 -0.00014 1.93118 R9 2.01091 -0.00002 -0.00062 0.00027 -0.00035 2.01056 R10 1.93495 -0.00008 -0.00033 0.00011 -0.00023 1.93472 R11 2.34831 -0.00030 -0.00008 -0.00013 -0.00021 2.34810 R12 2.39636 -0.00005 -0.00023 0.00015 -0.00008 2.39627 R13 2.65323 0.00001 -0.00013 0.00025 0.00012 2.65335 R14 2.64972 -0.00007 -0.00019 -0.00009 -0.00028 2.64943 R15 2.63537 -0.00007 -0.00008 0.00000 -0.00007 2.63529 R16 2.05570 -0.00001 -0.00001 0.00001 0.00000 2.05569 R17 2.64327 -0.00002 -0.00018 0.00019 0.00001 2.64328 R18 2.05360 -0.00001 -0.00002 0.00002 -0.00001 2.05359 R19 2.63626 -0.00008 -0.00017 0.00009 -0.00008 2.63618 R20 2.05315 -0.00001 -0.00002 0.00002 0.00000 2.05315 R21 2.64294 -0.00002 -0.00012 0.00008 -0.00004 2.64289 R22 2.05339 0.00000 0.00000 0.00002 0.00002 2.05342 R23 2.05643 -0.00005 -0.00021 -0.00002 -0.00023 2.05620 A1 1.99075 0.00024 0.00046 0.00039 0.00084 1.99159 A2 1.84022 -0.00007 0.00030 -0.00012 0.00018 1.84040 A3 1.90250 -0.00009 -0.00019 -0.00030 -0.00049 1.90201 A4 1.94073 -0.00008 -0.00027 0.00018 -0.00009 1.94064 A5 1.92067 -0.00004 -0.00015 -0.00004 -0.00019 1.92048 A6 1.86322 0.00003 -0.00016 -0.00015 -0.00031 1.86291 A7 1.95326 0.00012 -0.00023 0.00041 0.00019 1.95345 A8 1.95071 -0.00003 0.00063 0.00033 0.00097 1.95168 A9 1.92551 -0.00002 -0.00009 0.00047 0.00037 1.92588 A10 1.83629 -0.00013 -0.00003 -0.00011 -0.00011 1.83618 A11 1.87884 -0.00001 -0.00030 -0.00066 -0.00096 1.87788 A12 1.91603 0.00007 -0.00004 -0.00052 -0.00056 1.91547 A13 1.97766 -0.00011 0.00043 0.00010 0.00053 1.97819 A14 1.74775 0.00006 0.00046 -0.00037 0.00009 1.74785 A15 1.99148 -0.00007 -0.00095 -0.00014 -0.00109 1.99040 A16 1.91335 0.00002 0.00154 0.00064 0.00218 1.91553 A17 1.87903 0.00013 0.00013 0.00054 0.00067 1.87970 A18 1.95273 -0.00004 -0.00156 -0.00083 -0.00240 1.95033 A19 2.02354 0.00010 -0.00035 0.00046 0.00011 2.02365 A20 1.99447 -0.00026 0.00019 -0.00051 -0.00032 1.99414 A21 2.26504 0.00016 0.00018 0.00006 0.00024 2.26528 A22 2.10843 -0.00008 -0.00006 -0.00001 -0.00006 2.10837 A23 2.10665 0.00013 0.00015 0.00005 0.00019 2.10684 A24 2.06785 -0.00004 -0.00008 -0.00003 -0.00012 2.06773 A25 2.10803 0.00002 0.00007 0.00001 0.00008 2.10811 A26 2.08741 -0.00001 0.00013 0.00011 0.00024 2.08765 A27 2.08773 -0.00001 -0.00020 -0.00012 -0.00031 2.08741 A28 2.09801 0.00000 -0.00002 -0.00001 -0.00003 2.09798 A29 2.08984 0.00000 -0.00004 0.00003 -0.00001 2.08983 A30 2.09532 0.00000 0.00006 -0.00002 0.00004 2.09536 A31 2.08740 -0.00001 -0.00005 -0.00002 -0.00007 2.08733 A32 2.09714 0.00001 0.00006 0.00001 0.00007 2.09721 A33 2.09863 0.00000 -0.00001 0.00001 0.00001 2.09864 A34 2.09547 0.00001 0.00007 -0.00002 0.00005 2.09552 A35 2.09812 0.00000 -0.00007 0.00008 0.00001 2.09812 A36 2.08958 -0.00001 0.00001 -0.00006 -0.00005 2.08953 A37 2.10958 0.00003 0.00002 0.00008 0.00010 2.10968 A38 2.08795 -0.00002 -0.00021 -0.00015 -0.00037 2.08758 A39 2.08548 0.00000 0.00021 0.00007 0.00028 2.08576 D1 -1.04634 -0.00007 -0.00178 0.00325 0.00146 -1.04488 D2 -3.10096 0.00004 -0.00206 0.00290 0.00084 -3.10012 D3 1.04517 -0.00001 -0.00238 0.00300 0.00062 1.04579 D4 3.10263 -0.00007 -0.00193 0.00288 0.00094 3.10357 D5 1.04801 0.00004 -0.00221 0.00252 0.00032 1.04833 D6 -1.08905 -0.00001 -0.00253 0.00263 0.00010 -1.08895 D7 1.10782 -0.00002 -0.00181 0.00325 0.00143 1.10925 D8 -0.94679 0.00008 -0.00209 0.00289 0.00081 -0.94599 D9 -3.08385 0.00003 -0.00240 0.00299 0.00059 -3.08326 D10 -1.26455 0.00003 0.00895 0.00477 0.01372 -1.25082 D11 1.85222 0.00004 0.00945 0.00508 0.01452 1.86675 D12 0.81354 0.00005 0.00945 0.00502 0.01447 0.82801 D13 -2.35287 0.00005 0.00995 0.00532 0.01527 -2.33760 D14 2.87435 0.00001 0.00899 0.00492 0.01391 2.88825 D15 -0.29207 0.00002 0.00949 0.00522 0.01471 -0.27736 D16 2.22786 0.00003 -0.01223 -0.00308 -0.01531 2.21255 D17 -2.01931 0.00005 -0.00999 -0.00251 -0.01250 -2.03181 D18 0.06909 0.00001 -0.01200 -0.00379 -0.01579 0.05330 D19 -1.93344 -0.00002 -0.01159 -0.00251 -0.01410 -1.94754 D20 0.10257 0.00000 -0.00934 -0.00194 -0.01128 0.09129 D21 2.19097 -0.00004 -0.01135 -0.00322 -0.01457 2.17640 D22 0.10921 -0.00001 -0.01177 -0.00348 -0.01525 0.09396 D23 2.14522 0.00000 -0.00953 -0.00290 -0.01243 2.13279 D24 -2.04956 -0.00003 -0.01154 -0.00418 -0.01572 -2.06528 D25 -1.07501 0.00001 0.00500 0.00173 0.00672 -1.06828 D26 2.05061 0.00002 0.00631 0.00188 0.00819 2.05880 D27 3.08464 -0.00004 0.00491 0.00111 0.00602 3.09065 D28 -0.07293 -0.00003 0.00622 0.00126 0.00748 -0.06545 D29 1.06747 0.00002 0.00527 0.00219 0.00747 1.07493 D30 -2.09010 0.00003 0.00658 0.00234 0.00893 -2.08118 D31 3.11359 0.00000 0.00027 0.00063 0.00090 3.11449 D32 -0.03396 0.00001 0.00027 0.00059 0.00086 -0.03310 D33 -0.00372 -0.00001 -0.00022 0.00033 0.00011 -0.00361 D34 3.13191 0.00000 -0.00022 0.00029 0.00007 3.13198 D35 -3.11094 -0.00001 -0.00053 -0.00084 -0.00137 -3.11231 D36 0.05090 0.00000 -0.00132 -0.00066 -0.00198 0.04892 D37 0.00640 0.00000 -0.00004 -0.00055 -0.00059 0.00581 D38 -3.11495 0.00001 -0.00083 -0.00036 -0.00119 -3.11615 D39 -0.00201 0.00001 0.00014 0.00021 0.00035 -0.00166 D40 3.13572 0.00001 0.00038 -0.00006 0.00032 3.13604 D41 -3.13763 0.00000 0.00014 0.00025 0.00039 -3.13725 D42 0.00010 0.00000 0.00037 -0.00002 0.00035 0.00045 D43 0.00513 0.00000 0.00020 -0.00054 -0.00034 0.00479 D44 3.14119 0.00000 0.00030 -0.00026 0.00004 3.14123 D45 -3.13259 0.00000 -0.00003 -0.00027 -0.00030 -3.13289 D46 0.00347 0.00000 0.00007 0.00001 0.00008 0.00355 D47 -0.00247 -0.00001 -0.00046 0.00033 -0.00014 -0.00261 D48 3.13346 0.00000 0.00027 -0.00002 0.00025 3.13371 D49 -3.13853 0.00000 -0.00056 0.00004 -0.00052 -3.13905 D50 -0.00260 0.00000 0.00017 -0.00030 -0.00013 -0.00273 D51 -0.00335 0.00000 0.00039 0.00022 0.00061 -0.00275 D52 3.11802 0.00000 0.00117 0.00003 0.00120 3.11923 D53 -3.13931 0.00000 -0.00035 0.00056 0.00022 -3.13909 D54 -0.01794 0.00000 0.00044 0.00038 0.00081 -0.01712 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.036190 0.001800 NO RMS Displacement 0.010828 0.001200 NO Predicted change in Energy=-1.523769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234587 -0.064463 -0.040721 2 6 0 -0.088867 -0.032363 1.461376 3 7 0 1.148956 0.192442 2.300918 4 1 0 1.059592 0.974416 2.952754 5 1 0 1.178308 -0.723981 2.840621 6 1 0 2.002510 0.338495 1.754749 7 6 0 -0.682542 -1.398622 1.960248 8 8 0 -1.750987 -1.751860 1.433368 9 8 0 0.022029 -1.983470 2.837454 10 1 0 -0.788242 0.776020 1.681731 11 6 0 0.863792 1.209967 -0.565715 12 6 0 0.105199 2.383797 -0.700367 13 6 0 0.692182 3.564970 -1.153156 14 6 0 2.052211 3.595172 -1.478658 15 6 0 2.816604 2.435010 -1.353063 16 6 0 2.224459 1.251316 -0.901180 17 1 0 2.824295 0.346563 -0.826579 18 1 0 3.872332 2.445263 -1.610121 19 1 0 2.508710 4.515732 -1.831676 20 1 0 0.087892 4.462308 -1.255923 21 1 0 -0.954246 2.370394 -0.453873 22 1 0 -0.717514 -0.270206 -0.539579 23 1 0 0.890191 -0.919625 -0.246252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536863 0.000000 3 N 2.526924 1.512473 0.000000 4 H 3.274263 2.134659 1.021939 0.000000 5 H 3.102854 1.996593 1.063941 1.706229 0.000000 6 H 2.551791 2.144169 1.023810 1.651880 1.728375 7 C 2.573904 1.570983 2.449883 3.106672 2.166324 8 O 2.993785 2.391673 3.597586 4.200056 3.408470 9 O 3.465784 2.390127 2.508472 3.136706 1.709768 10 H 2.172426 1.091405 2.115820 2.251522 2.731364 11 C 1.515153 2.561258 3.055203 3.531777 3.929656 12 C 2.538869 3.247865 3.859946 4.030201 4.832023 13 C 3.823570 4.515154 4.849043 4.868722 5.880618 14 C 4.331783 5.136830 5.165234 5.243192 6.170490 15 C 3.825757 4.738223 4.600189 4.874473 5.500020 16 C 2.535991 3.546967 3.539965 4.035641 4.358589 17 H 2.737353 3.723552 3.551303 4.218025 4.159771 18 H 4.689875 5.591406 5.271452 5.558302 6.091877 19 H 5.418242 6.186822 6.133360 6.126307 7.145272 20 H 4.689339 5.255191 5.657626 5.551806 6.698378 21 H 2.740903 3.192225 4.093386 4.196356 4.997662 22 H 1.094388 2.110826 3.430186 4.111396 3.902025 23 H 1.096977 2.159116 2.791366 3.721522 3.106456 6 7 8 9 10 6 H 0.000000 7 C 3.204576 0.000000 8 O 4.308319 1.242560 0.000000 9 O 3.238222 1.268053 2.273474 0.000000 10 H 2.825785 2.194952 2.716384 3.099520 0.000000 11 C 2.727764 3.946691 4.427846 4.742169 2.822861 12 C 3.716268 4.691067 5.010181 5.621043 3.009581 13 C 4.536850 6.018338 6.397489 6.867260 4.243404 14 C 4.589481 6.651535 7.178785 7.339735 5.099397 15 C 3.836224 6.157823 6.793892 6.700228 4.995712 16 C 2.817173 4.864215 5.502122 5.412201 3.996711 17 H 2.708994 4.807284 5.517603 5.167871 4.418877 18 H 4.388286 6.947651 7.648554 7.363385 5.945049 19 H 5.528833 7.716369 8.251560 8.379975 6.099128 20 H 5.453049 6.729623 7.016385 7.635976 4.794386 21 H 4.212960 4.484115 4.603200 5.544554 2.670279 22 H 3.610123 2.742932 2.675048 3.858309 2.456381 23 H 2.612302 2.751648 3.238758 3.375605 3.067485 11 12 13 14 15 11 C 0.000000 12 C 1.404091 0.000000 13 C 2.433224 1.394537 0.000000 14 C 2.816915 2.421573 1.398765 0.000000 15 C 2.436006 2.789328 2.414527 1.395007 0.000000 16 C 1.402020 2.411245 2.786460 2.420085 1.398559 17 H 2.158029 3.399961 3.874365 3.402173 2.153801 18 H 3.415853 3.875915 3.402340 2.156945 1.086621 19 H 3.903395 3.406151 2.159656 1.086482 2.157145 20 H 3.414108 2.151546 1.086712 2.158723 3.400771 21 H 2.159714 1.087826 2.150984 3.404269 3.877116 22 H 2.166131 2.783244 4.131864 4.847102 4.524372 23 H 2.153582 3.425643 4.579659 4.822085 4.023640 16 17 18 19 20 16 C 0.000000 17 H 1.088093 0.000000 18 H 2.154900 2.473229 0.000000 19 H 3.406323 4.300208 2.489055 0.000000 20 H 3.873143 4.961008 4.303012 2.488916 0.000000 21 H 3.399498 4.302578 4.963706 4.300335 2.470919 22 H 3.331814 3.606547 5.439349 5.914663 4.853712 23 H 2.631005 2.383437 4.698487 5.888657 5.534286 21 22 23 21 H 0.000000 22 H 2.652576 0.000000 23 H 3.777470 1.758550 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.468343 -0.356539 0.794157 2 6 0 -1.419739 -0.139395 -0.393126 3 7 0 -1.262433 1.237768 -0.998314 4 1 0 -1.094516 1.220367 -2.006213 5 1 0 -2.227416 1.640296 -0.801466 6 1 0 -0.522185 1.799907 -0.569106 7 6 0 -2.926596 -0.228526 0.042104 8 8 0 -3.290963 -1.315986 0.520249 9 8 0 -3.584688 0.840475 -0.137082 10 1 0 -1.218986 -0.869895 -1.178768 11 6 0 0.999678 -0.224999 0.443015 12 6 0 1.646540 -1.207880 -0.323137 13 6 0 2.989415 -1.070776 -0.673313 14 6 0 3.711799 0.055178 -0.264737 15 6 0 3.082267 1.037416 0.500078 16 6 0 1.736105 0.895793 0.851869 17 1 0 1.259820 1.657122 1.466262 18 1 0 3.635865 1.912644 0.829095 19 1 0 4.758090 0.161095 -0.537684 20 1 0 3.474571 -1.844400 -1.262441 21 1 0 1.095222 -2.089516 -0.642716 22 1 0 -0.696679 -1.358214 1.171242 23 1 0 -0.728297 0.348670 1.593197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4423304 0.4501154 0.4212900 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5729768473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000735 -0.000179 0.000225 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10123707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1804 273. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-12 for 1519 1356. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798966666 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000020979 0.000067964 -0.000011589 2 6 0.000083200 0.000114147 0.000076400 3 7 0.000026394 0.000144853 -0.000040627 4 1 -0.000036091 -0.000030371 -0.000009523 5 1 0.000030488 -0.000154407 0.000057887 6 1 0.000004449 -0.000047295 -0.000024008 7 6 -0.000227615 -0.000070078 -0.000103974 8 8 0.000156881 0.000039201 0.000079725 9 8 0.000048530 0.000009877 0.000035050 10 1 -0.000008337 -0.000000935 0.000005866 11 6 0.000044280 -0.000069388 0.000008358 12 6 0.000009205 0.000054455 -0.000020266 13 6 -0.000028431 -0.000049325 0.000009707 14 6 0.000026582 -0.000032757 0.000008230 15 6 -0.000028414 0.000040387 -0.000023377 16 6 -0.000049152 0.000018725 -0.000045632 17 1 -0.000014814 0.000002615 0.000011897 18 1 -0.000010639 -0.000011695 -0.000011653 19 1 -0.000007288 -0.000006273 -0.000007961 20 1 0.000007721 0.000002222 0.000006029 21 1 0.000010535 0.000002872 0.000009893 22 1 0.000003088 -0.000008334 0.000002463 23 1 -0.000019593 -0.000016461 -0.000012896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227615 RMS 0.000056061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173123 RMS 0.000031047 Search for a local minimum. Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.72D-06 DEPred=-1.52D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 1.2202D+00 1.7598D-01 Trust test= 1.13D+00 RLast= 5.87D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00036 0.00248 0.00349 0.00883 0.01447 Eigenvalues --- 0.01761 0.01763 0.01764 0.01765 0.01767 Eigenvalues --- 0.01784 0.01801 0.02035 0.03750 0.04280 Eigenvalues --- 0.04583 0.05119 0.05212 0.05712 0.06878 Eigenvalues --- 0.08519 0.09354 0.12766 0.13571 0.15405 Eigenvalues --- 0.15858 0.15964 0.15996 0.16001 0.16009 Eigenvalues --- 0.16413 0.17719 0.19085 0.21960 0.22018 Eigenvalues --- 0.22260 0.23444 0.24319 0.26152 0.27552 Eigenvalues --- 0.28565 0.28763 0.31354 0.34522 0.34752 Eigenvalues --- 0.34795 0.34813 0.34813 0.34814 0.34840 Eigenvalues --- 0.34958 0.35778 0.37447 0.38271 0.38492 Eigenvalues --- 0.39948 0.41508 0.41795 0.41864 0.43379 Eigenvalues --- 0.46073 0.56341 0.81004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.13162368D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74475 0.45378 -0.37651 0.06000 0.11797 Iteration 1 RMS(Cart)= 0.00352285 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90425 0.00005 0.00035 -0.00003 0.00033 2.90458 R2 2.86322 -0.00002 -0.00001 -0.00014 -0.00016 2.86307 R3 2.06809 0.00000 0.00001 -0.00005 -0.00003 2.06806 R4 2.07299 0.00001 0.00002 0.00001 0.00004 2.07302 R5 2.85816 -0.00003 -0.00018 0.00000 -0.00017 2.85799 R6 2.96873 0.00004 0.00014 0.00012 0.00027 2.96899 R7 2.06246 0.00001 -0.00006 0.00003 -0.00003 2.06243 R8 1.93118 -0.00002 -0.00013 0.00010 -0.00003 1.93115 R9 2.01056 0.00016 0.00021 0.00023 0.00044 2.01100 R10 1.93472 0.00000 -0.00002 0.00003 0.00001 1.93473 R11 2.34810 -0.00017 -0.00015 -0.00006 -0.00022 2.34788 R12 2.39627 0.00004 0.00005 0.00006 0.00010 2.39637 R13 2.65335 0.00001 0.00002 0.00002 0.00004 2.65339 R14 2.64943 -0.00004 0.00001 -0.00008 -0.00007 2.64937 R15 2.63529 -0.00005 -0.00006 -0.00005 -0.00011 2.63519 R16 2.05569 -0.00001 -0.00001 -0.00002 -0.00003 2.05566 R17 2.64328 -0.00001 0.00000 0.00002 0.00002 2.64330 R18 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05358 R19 2.63618 -0.00005 -0.00010 0.00000 -0.00010 2.63609 R20 2.05315 0.00000 -0.00001 0.00000 -0.00001 2.05315 R21 2.64289 0.00000 0.00001 0.00001 0.00002 2.64292 R22 2.05342 0.00000 0.00000 -0.00001 -0.00001 2.05341 R23 2.05620 -0.00001 -0.00003 0.00003 0.00000 2.05620 A1 1.99159 0.00009 -0.00007 0.00048 0.00041 1.99200 A2 1.84040 -0.00001 0.00014 -0.00018 -0.00004 1.84036 A3 1.90201 -0.00003 -0.00022 0.00000 -0.00022 1.90178 A4 1.94064 -0.00003 0.00005 -0.00024 -0.00019 1.94045 A5 1.92048 -0.00001 0.00008 0.00007 0.00016 1.92063 A6 1.86291 0.00000 0.00002 -0.00018 -0.00016 1.86275 A7 1.95345 0.00005 -0.00044 0.00047 0.00003 1.95348 A8 1.95168 -0.00003 -0.00073 -0.00015 -0.00088 1.95080 A9 1.92588 -0.00001 0.00007 0.00008 0.00014 1.92602 A10 1.83618 -0.00004 -0.00013 -0.00009 -0.00021 1.83596 A11 1.87788 0.00001 0.00051 0.00001 0.00052 1.87840 A12 1.91547 0.00001 0.00076 -0.00032 0.00044 1.91591 A13 1.97819 -0.00005 -0.00051 -0.00004 -0.00054 1.97765 A14 1.74785 0.00000 0.00015 -0.00033 -0.00018 1.74767 A15 1.99040 -0.00001 -0.00009 0.00021 0.00012 1.99052 A16 1.91553 0.00002 -0.00067 0.00021 -0.00046 1.91507 A17 1.87970 0.00005 0.00026 0.00028 0.00054 1.88024 A18 1.95033 -0.00001 0.00082 -0.00037 0.00045 1.95078 A19 2.02365 0.00004 -0.00008 0.00033 0.00025 2.02390 A20 1.99414 -0.00006 -0.00005 -0.00028 -0.00033 1.99382 A21 2.26528 0.00002 0.00012 -0.00005 0.00007 2.26535 A22 2.10837 -0.00003 -0.00006 -0.00008 -0.00014 2.10823 A23 2.10684 0.00005 0.00009 0.00012 0.00021 2.10705 A24 2.06773 -0.00002 -0.00002 -0.00004 -0.00006 2.06767 A25 2.10811 0.00001 -0.00001 0.00003 0.00003 2.10813 A26 2.08765 -0.00001 -0.00008 -0.00001 -0.00008 2.08756 A27 2.08741 0.00000 0.00008 -0.00002 0.00006 2.08747 A28 2.09798 0.00001 0.00001 0.00000 0.00001 2.09799 A29 2.08983 0.00000 0.00002 0.00002 0.00003 2.08987 A30 2.09536 -0.00001 -0.00003 -0.00002 -0.00004 2.09532 A31 2.08733 0.00000 0.00002 -0.00003 -0.00001 2.08732 A32 2.09721 0.00000 -0.00001 0.00000 -0.00001 2.09719 A33 2.09864 0.00001 -0.00001 0.00003 0.00003 2.09867 A34 2.09552 0.00000 -0.00001 0.00000 -0.00001 2.09551 A35 2.09812 0.00001 0.00001 0.00004 0.00005 2.09817 A36 2.08953 0.00000 0.00000 -0.00005 -0.00004 2.08949 A37 2.10968 0.00001 0.00001 0.00003 0.00004 2.10972 A38 2.08758 -0.00002 -0.00002 -0.00001 -0.00003 2.08755 A39 2.08576 0.00000 0.00002 -0.00002 0.00000 2.08576 D1 -1.04488 -0.00004 -0.00096 -0.00121 -0.00217 -1.04705 D2 -3.10012 -0.00001 -0.00004 -0.00130 -0.00134 -3.10146 D3 1.04579 0.00000 -0.00056 -0.00083 -0.00139 1.04439 D4 3.10357 -0.00004 -0.00108 -0.00108 -0.00215 3.10141 D5 1.04833 -0.00001 -0.00016 -0.00116 -0.00132 1.04700 D6 -1.08895 0.00000 -0.00068 -0.00070 -0.00138 -1.09033 D7 1.10925 -0.00002 -0.00107 -0.00077 -0.00185 1.10741 D8 -0.94599 0.00002 -0.00015 -0.00086 -0.00101 -0.94700 D9 -3.08326 0.00002 -0.00067 -0.00040 -0.00107 -3.08434 D10 -1.25082 -0.00002 -0.00349 -0.00034 -0.00383 -1.25465 D11 1.86675 -0.00001 -0.00336 -0.00020 -0.00356 1.86319 D12 0.82801 0.00000 -0.00332 -0.00041 -0.00373 0.82428 D13 -2.33760 0.00001 -0.00319 -0.00027 -0.00346 -2.34106 D14 2.88825 -0.00003 -0.00321 -0.00074 -0.00395 2.88430 D15 -0.27736 -0.00002 -0.00308 -0.00060 -0.00368 -0.28104 D16 2.21255 0.00003 0.00606 -0.00116 0.00490 2.21745 D17 -2.03181 0.00003 0.00516 -0.00112 0.00404 -2.02777 D18 0.05330 0.00001 0.00619 -0.00167 0.00452 0.05782 D19 -1.94754 0.00000 0.00485 -0.00114 0.00372 -1.94382 D20 0.09129 0.00000 0.00396 -0.00111 0.00285 0.09414 D21 2.17640 -0.00002 0.00499 -0.00166 0.00333 2.17973 D22 0.09396 0.00000 0.00591 -0.00155 0.00436 0.09832 D23 2.13279 0.00000 0.00501 -0.00151 0.00349 2.13628 D24 -2.06528 -0.00002 0.00604 -0.00207 0.00397 -2.06131 D25 -1.06828 0.00003 -0.00252 0.00045 -0.00207 -1.07035 D26 2.05880 0.00002 -0.00307 0.00053 -0.00255 2.05625 D27 3.09065 0.00001 -0.00151 0.00003 -0.00148 3.08917 D28 -0.06545 0.00000 -0.00206 0.00011 -0.00195 -0.06741 D29 1.07493 0.00001 -0.00240 0.00022 -0.00218 1.07275 D30 -2.08118 0.00000 -0.00295 0.00030 -0.00265 -2.08383 D31 3.11449 0.00001 -0.00004 0.00029 0.00024 3.11473 D32 -0.03310 0.00001 -0.00022 0.00045 0.00023 -0.03287 D33 -0.00361 0.00000 -0.00018 0.00015 -0.00003 -0.00364 D34 3.13198 0.00000 -0.00036 0.00031 -0.00004 3.13194 D35 -3.11231 0.00000 0.00020 -0.00028 -0.00008 -3.11240 D36 0.04892 -0.00002 0.00005 -0.00052 -0.00046 0.04846 D37 0.00581 0.00000 0.00033 -0.00015 0.00019 0.00599 D38 -3.11615 -0.00001 0.00018 -0.00038 -0.00020 -3.11634 D39 -0.00166 0.00000 -0.00007 -0.00009 -0.00015 -0.00181 D40 3.13604 0.00000 -0.00008 0.00007 -0.00001 3.13603 D41 -3.13725 0.00000 0.00011 -0.00025 -0.00014 -3.13739 D42 0.00045 0.00000 0.00010 -0.00010 0.00000 0.00045 D43 0.00479 0.00000 0.00016 0.00002 0.00018 0.00497 D44 3.14123 0.00000 0.00004 0.00006 0.00010 3.14133 D45 -3.13289 0.00000 0.00017 -0.00013 0.00004 -3.13286 D46 0.00355 0.00000 0.00005 -0.00010 -0.00004 0.00351 D47 -0.00261 0.00000 0.00000 -0.00002 -0.00003 -0.00264 D48 3.13371 0.00000 -0.00010 0.00015 0.00006 3.13377 D49 -3.13905 0.00000 0.00011 -0.00006 0.00005 -3.13899 D50 -0.00273 0.00000 0.00002 0.00012 0.00014 -0.00259 D51 -0.00275 0.00000 -0.00025 0.00009 -0.00016 -0.00290 D52 3.11923 0.00001 -0.00010 0.00032 0.00022 3.11945 D53 -3.13909 -0.00001 -0.00015 -0.00009 -0.00024 -3.13934 D54 -0.01712 0.00001 0.00000 0.00014 0.00014 -0.01698 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012374 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.410415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234024 -0.063164 -0.039714 2 6 0 -0.087927 -0.031445 1.462891 3 7 0 1.151206 0.189308 2.301411 4 1 0 1.062388 0.968188 2.956990 5 1 0 1.180816 -0.729614 2.837294 6 1 0 2.003981 0.337696 1.754641 7 6 0 -0.683630 -1.397547 1.960216 8 8 0 -1.754122 -1.747302 1.435440 9 8 0 0.022328 -1.986008 2.833962 10 1 0 -0.785505 0.778091 1.684624 11 6 0 0.863421 1.210785 -0.565402 12 6 0 0.104150 2.383811 -0.703408 13 6 0 0.690978 3.564651 -1.157089 14 6 0 2.051619 3.595469 -1.480011 15 6 0 2.816680 2.436170 -1.351128 16 6 0 2.224613 1.252703 -0.898508 17 1 0 2.825083 0.348603 -0.821133 18 1 0 3.872906 2.446842 -1.606092 19 1 0 2.508010 4.515840 -1.833649 20 1 0 0.086185 4.461341 -1.262471 21 1 0 -0.955713 2.369902 -0.458810 22 1 0 -0.718705 -0.268155 -0.537644 23 1 0 0.888667 -0.918892 -0.246053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537036 0.000000 3 N 2.527020 1.512381 0.000000 4 H 3.275685 2.134203 1.021923 0.000000 5 H 3.101249 1.996530 1.064174 1.706132 0.000000 6 H 2.552087 2.144169 1.023818 1.652199 1.728841 7 C 2.573400 1.571124 2.449724 3.104649 2.166001 8 O 2.994182 2.391888 3.597401 4.197825 3.408041 9 O 3.464124 2.390044 2.507982 3.134348 1.708985 10 H 2.172669 1.091389 2.116115 2.251614 2.732809 11 C 1.515069 2.561673 3.056935 3.536338 3.929915 12 C 2.538710 3.250108 3.865373 4.039891 4.836238 13 C 3.823399 4.516956 4.854480 4.879059 5.885215 14 C 4.331710 5.137396 5.168349 5.250539 6.172825 15 C 3.825781 4.737570 4.600352 4.877745 5.499194 16 C 2.536036 3.545854 3.538714 4.036903 4.356067 17 H 2.737473 3.721133 3.546480 4.214878 4.153343 18 H 4.689897 5.590058 5.269980 5.559419 6.089409 19 H 5.418163 6.187395 6.136653 6.133993 7.148002 20 H 4.689151 5.257664 5.664432 5.564076 6.704648 21 H 2.740607 3.195693 4.100356 4.207758 5.003605 22 H 1.094371 2.110936 3.430171 4.112578 3.900171 23 H 1.096997 2.159117 2.790449 3.721657 3.102935 6 7 8 9 10 6 H 0.000000 7 C 3.205712 0.000000 8 O 4.309576 1.242445 0.000000 9 O 3.239056 1.268106 2.273459 0.000000 10 H 2.824905 2.195389 2.716233 3.100615 0.000000 11 C 2.728692 3.946582 4.427774 4.741581 2.822906 12 C 3.719939 4.691925 5.009386 5.622722 3.012062 13 C 4.540417 6.019182 6.396607 6.869163 4.245027 14 C 4.591114 6.651839 7.178352 7.340386 5.099197 15 C 3.835346 6.157481 6.794015 6.699182 4.994073 16 C 2.815158 4.863539 5.502516 5.410235 3.994827 17 H 2.703505 4.805831 5.518520 5.163871 4.415839 18 H 4.385875 6.946935 7.648870 7.361466 5.942587 19 H 5.530529 7.716743 8.251040 8.380884 6.098873 20 H 5.457596 6.730891 7.015177 7.638923 4.797034 21 H 4.217703 4.485464 4.601849 5.547329 2.675284 22 H 3.610352 2.741543 2.674514 3.855888 2.457146 23 H 2.612607 2.751154 3.240064 3.372798 3.067591 11 12 13 14 15 11 C 0.000000 12 C 1.404111 0.000000 13 C 2.433212 1.394481 0.000000 14 C 2.816921 2.421542 1.398776 0.000000 15 C 2.436013 2.789284 2.414484 1.394956 0.000000 16 C 1.401985 2.411189 2.786397 2.420047 1.398572 17 H 2.157980 3.399913 3.874305 3.402133 2.153811 18 H 3.415827 3.875866 3.402318 2.156925 1.086615 19 H 3.903397 3.406102 2.159652 1.086478 2.157111 20 H 3.414106 2.151512 1.086707 2.158702 3.400704 21 H 2.159667 1.087811 2.150956 3.404250 3.877058 22 H 2.165907 2.781635 4.130535 4.846684 4.524830 23 H 2.153635 3.425272 4.579435 4.822299 4.024285 16 17 18 19 20 16 C 0.000000 17 H 1.088094 0.000000 18 H 2.154881 2.473196 0.000000 19 H 3.406297 4.300184 2.489071 0.000000 20 H 3.873074 4.960943 4.302969 2.488866 0.000000 21 H 3.399404 4.302482 4.963642 4.300303 2.470939 22 H 3.332620 3.608212 5.440191 5.914214 4.851943 23 H 2.631782 2.384737 4.699314 5.888891 5.533894 21 22 23 21 H 0.000000 22 H 2.649855 0.000000 23 H 3.776661 1.758445 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.468250 -0.356663 0.792686 2 6 0 -1.419783 -0.138108 -0.394452 3 7 0 -1.264672 1.240743 -0.996122 4 1 0 -1.101015 1.225771 -2.004745 5 1 0 -2.229276 1.642527 -0.794692 6 1 0 -0.522740 1.801633 -0.568172 7 6 0 -2.926364 -0.229931 0.041686 8 8 0 -3.289910 -1.319305 0.515782 9 8 0 -3.584822 0.839758 -0.132357 10 1 0 -1.218218 -0.866714 -1.181620 11 6 0 0.999832 -0.224826 0.442273 12 6 0 1.647872 -1.209227 -0.320962 13 6 0 2.990897 -1.072266 -0.670393 14 6 0 3.712322 0.055164 -0.264163 15 6 0 3.081689 1.038882 0.497745 16 6 0 1.735360 0.897298 0.848966 17 1 0 1.258128 1.659965 1.460960 18 1 0 3.634457 1.915318 0.824914 19 1 0 4.758742 0.160993 -0.536630 20 1 0 3.476967 -1.847051 -1.257228 21 1 0 1.097241 -2.091912 -0.638774 22 1 0 -0.696582 -1.358777 1.168557 23 1 0 -0.728588 0.347482 1.592565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4418649 0.4502173 0.4210895 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5544091408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 -0.000019 -0.000133 Ang= -0.03 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10145763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 698. Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 1166 727. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 6.10D-12 for 1244 1214. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798966986 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000017134 0.000030913 0.000030047 2 6 0.000059027 0.000021304 -0.000017082 3 7 -0.000011931 0.000085664 -0.000031507 4 1 0.000019707 -0.000013158 -0.000014689 5 1 0.000006327 -0.000080497 0.000009121 6 1 -0.000005677 -0.000005686 0.000006859 7 6 -0.000090028 -0.000002671 -0.000036240 8 8 0.000062509 0.000011759 0.000041141 9 8 0.000019200 -0.000023458 0.000034001 10 1 0.000007098 0.000006761 0.000013186 11 6 0.000019681 -0.000024693 0.000004117 12 6 0.000000120 0.000016976 -0.000004162 13 6 -0.000007488 -0.000009793 0.000012345 14 6 0.000006000 -0.000012874 -0.000005273 15 6 -0.000008912 0.000005608 -0.000006404 16 6 -0.000020575 0.000010583 -0.000010865 17 1 -0.000005153 -0.000005976 -0.000023365 18 1 -0.000008108 -0.000009886 -0.000017776 19 1 -0.000004892 -0.000004481 -0.000010100 20 1 0.000002797 0.000003925 0.000005424 21 1 -0.000002572 0.000002856 0.000011456 22 1 -0.000013631 0.000001498 0.000013169 23 1 -0.000006367 -0.000004673 -0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090028 RMS 0.000025362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073119 RMS 0.000013991 Search for a local minimum. Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -3.20D-07 DEPred=-3.41D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.67D-02 DXMaxT set to 7.26D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00255 0.00406 0.00888 0.01431 Eigenvalues --- 0.01761 0.01762 0.01764 0.01765 0.01766 Eigenvalues --- 0.01800 0.01800 0.02145 0.03556 0.04132 Eigenvalues --- 0.04630 0.04964 0.05207 0.05731 0.06782 Eigenvalues --- 0.08574 0.09384 0.12787 0.14121 0.15072 Eigenvalues --- 0.15914 0.15974 0.15995 0.16000 0.16028 Eigenvalues --- 0.16361 0.17735 0.18924 0.21222 0.22002 Eigenvalues --- 0.22035 0.23331 0.24255 0.24528 0.27000 Eigenvalues --- 0.28428 0.29542 0.30324 0.34430 0.34753 Eigenvalues --- 0.34793 0.34813 0.34813 0.34817 0.34857 Eigenvalues --- 0.34958 0.35386 0.37446 0.38274 0.38501 Eigenvalues --- 0.39607 0.41271 0.41774 0.41844 0.43022 Eigenvalues --- 0.44762 0.56448 0.77651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.42999448D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05654 -0.00348 -0.02876 -0.13168 0.10738 Iteration 1 RMS(Cart)= 0.00048847 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90458 -0.00002 0.00012 -0.00019 -0.00006 2.90451 R2 2.86307 -0.00001 -0.00003 -0.00005 -0.00008 2.86299 R3 2.06806 0.00000 -0.00001 0.00002 0.00001 2.06807 R4 2.07302 0.00001 0.00002 0.00000 0.00002 2.07305 R5 2.85799 -0.00004 -0.00007 -0.00006 -0.00013 2.85785 R6 2.96899 0.00003 0.00009 0.00009 0.00018 2.96917 R7 2.06243 0.00000 -0.00001 0.00001 0.00000 2.06243 R8 1.93115 -0.00002 -0.00001 -0.00005 -0.00005 1.93110 R9 2.01100 0.00007 0.00006 0.00026 0.00032 2.01131 R10 1.93473 -0.00002 0.00000 -0.00004 -0.00004 1.93470 R11 2.34788 -0.00007 -0.00007 -0.00006 -0.00013 2.34775 R12 2.39637 0.00004 0.00003 0.00006 0.00009 2.39646 R13 2.65339 0.00000 0.00003 0.00000 0.00004 2.65342 R14 2.64937 -0.00001 -0.00002 -0.00002 -0.00004 2.64933 R15 2.63519 -0.00001 -0.00003 -0.00002 -0.00004 2.63514 R16 2.05566 0.00000 0.00000 0.00001 0.00000 2.05567 R17 2.64330 0.00000 0.00002 0.00000 0.00002 2.64333 R18 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.63609 -0.00001 -0.00003 -0.00001 -0.00004 2.63605 R20 2.05315 0.00000 0.00000 0.00000 0.00000 2.05314 R21 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R22 2.05341 0.00000 0.00000 0.00000 0.00000 2.05340 R23 2.05620 0.00000 -0.00002 0.00003 0.00001 2.05621 A1 1.99200 0.00004 0.00008 0.00007 0.00016 1.99216 A2 1.84036 -0.00002 0.00003 -0.00011 -0.00008 1.84028 A3 1.90178 -0.00001 -0.00012 0.00005 -0.00007 1.90171 A4 1.94045 -0.00001 0.00000 0.00000 0.00000 1.94044 A5 1.92063 -0.00001 0.00003 0.00000 0.00003 1.92066 A6 1.86275 0.00000 -0.00003 -0.00002 -0.00005 1.86270 A7 1.95348 0.00002 -0.00008 0.00015 0.00007 1.95355 A8 1.95080 -0.00001 -0.00019 -0.00004 -0.00023 1.95057 A9 1.92602 0.00000 0.00009 -0.00003 0.00007 1.92609 A10 1.83596 -0.00001 -0.00005 -0.00005 -0.00010 1.83586 A11 1.87840 0.00000 0.00005 0.00009 0.00014 1.87853 A12 1.91591 0.00000 0.00019 -0.00012 0.00006 1.91597 A13 1.97765 0.00001 -0.00016 0.00017 0.00001 1.97766 A14 1.74767 -0.00003 -0.00001 -0.00033 -0.00034 1.74733 A15 1.99052 0.00001 -0.00006 0.00013 0.00007 1.99058 A16 1.91507 0.00002 -0.00009 0.00016 0.00007 1.91514 A17 1.88024 0.00000 0.00021 -0.00011 0.00010 1.88034 A18 1.95078 0.00000 0.00009 -0.00002 0.00007 1.95085 A19 2.02390 0.00001 0.00002 0.00008 0.00010 2.02400 A20 1.99382 0.00001 -0.00007 0.00001 -0.00006 1.99375 A21 2.26535 -0.00002 0.00005 -0.00008 -0.00004 2.26532 A22 2.10823 -0.00002 -0.00004 -0.00005 -0.00009 2.10814 A23 2.10705 0.00003 0.00005 0.00005 0.00011 2.10716 A24 2.06767 -0.00001 -0.00002 0.00000 -0.00002 2.06766 A25 2.10813 0.00000 0.00000 0.00000 0.00000 2.10814 A26 2.08756 0.00000 -0.00001 -0.00002 -0.00003 2.08754 A27 2.08747 0.00000 0.00000 0.00002 0.00002 2.08749 A28 2.09799 0.00000 0.00000 0.00000 0.00000 2.09800 A29 2.08987 0.00000 0.00001 0.00001 0.00002 2.08989 A30 2.09532 0.00000 -0.00001 -0.00001 -0.00002 2.09529 A31 2.08732 0.00000 0.00000 0.00000 0.00000 2.08731 A32 2.09719 0.00000 0.00000 -0.00001 -0.00002 2.09717 A33 2.09867 0.00000 0.00000 0.00001 0.00002 2.09868 A34 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A35 2.09817 0.00000 0.00001 0.00001 0.00003 2.09820 A36 2.08949 0.00000 -0.00001 -0.00001 -0.00002 2.08947 A37 2.10972 0.00000 0.00001 0.00000 0.00002 2.10974 A38 2.08755 0.00000 -0.00003 0.00003 0.00000 2.08755 A39 2.08576 -0.00001 0.00002 -0.00004 -0.00001 2.08574 D1 -1.04705 -0.00001 -0.00008 -0.00035 -0.00044 -1.04749 D2 -3.10146 0.00000 0.00016 -0.00036 -0.00021 -3.10166 D3 1.04439 0.00000 -0.00002 -0.00016 -0.00018 1.04422 D4 3.10141 -0.00001 -0.00015 -0.00032 -0.00047 3.10094 D5 1.04700 0.00000 0.00009 -0.00033 -0.00024 1.04676 D6 -1.09033 0.00000 -0.00008 -0.00013 -0.00021 -1.09054 D7 1.10741 0.00000 -0.00008 -0.00027 -0.00035 1.10706 D8 -0.94700 0.00000 0.00016 -0.00028 -0.00012 -0.94712 D9 -3.08434 0.00001 -0.00001 -0.00008 -0.00008 -3.08442 D10 -1.25465 0.00001 -0.00028 0.00037 0.00009 -1.25456 D11 1.86319 0.00001 -0.00024 0.00061 0.00037 1.86356 D12 0.82428 0.00000 -0.00019 0.00028 0.00009 0.82437 D13 -2.34106 0.00001 -0.00015 0.00052 0.00037 -2.34069 D14 2.88430 0.00000 -0.00021 0.00026 0.00005 2.88435 D15 -0.28104 0.00000 -0.00017 0.00049 0.00032 -0.28072 D16 2.21745 0.00001 0.00151 -0.00087 0.00064 2.21809 D17 -2.02777 0.00001 0.00134 -0.00080 0.00054 -2.02723 D18 0.05782 0.00000 0.00141 -0.00097 0.00045 0.05827 D19 -1.94382 0.00000 0.00121 -0.00087 0.00034 -1.94348 D20 0.09414 0.00001 0.00104 -0.00080 0.00024 0.09437 D21 2.17973 0.00000 0.00111 -0.00096 0.00014 2.17987 D22 0.09832 0.00000 0.00142 -0.00099 0.00043 0.09875 D23 2.13628 0.00001 0.00125 -0.00092 0.00032 2.13660 D24 -2.06131 0.00000 0.00131 -0.00109 0.00023 -2.06108 D25 -1.07035 0.00002 -0.00054 0.00071 0.00017 -1.07018 D26 2.05625 0.00001 -0.00064 0.00070 0.00006 2.05631 D27 3.08917 0.00000 -0.00030 0.00059 0.00028 3.08946 D28 -0.06741 0.00000 -0.00040 0.00057 0.00017 -0.06724 D29 1.07275 0.00001 -0.00042 0.00057 0.00015 1.07290 D30 -2.08383 0.00000 -0.00052 0.00055 0.00004 -2.08379 D31 3.11473 0.00000 0.00008 0.00011 0.00020 3.11493 D32 -0.03287 0.00000 0.00000 0.00017 0.00017 -0.03270 D33 -0.00364 0.00000 0.00004 -0.00011 -0.00007 -0.00371 D34 3.13194 0.00000 -0.00004 -0.00006 -0.00010 3.13184 D35 -3.11240 0.00000 -0.00006 -0.00013 -0.00019 -3.11258 D36 0.04846 0.00000 -0.00011 -0.00001 -0.00012 0.04834 D37 0.00599 0.00000 -0.00001 0.00010 0.00008 0.00607 D38 -3.11634 0.00001 -0.00007 0.00022 0.00015 -3.11619 D39 -0.00181 0.00000 -0.00001 0.00006 0.00005 -0.00176 D40 3.13603 0.00000 -0.00005 0.00001 -0.00004 3.13599 D41 -3.13739 0.00000 0.00007 0.00001 0.00007 -3.13731 D42 0.00045 0.00000 0.00003 -0.00005 -0.00002 0.00044 D43 0.00497 0.00000 -0.00004 0.00001 -0.00003 0.00494 D44 3.14133 0.00000 -0.00001 -0.00012 -0.00013 3.14120 D45 -3.13286 0.00000 -0.00001 0.00007 0.00006 -3.13279 D46 0.00351 0.00000 0.00003 -0.00007 -0.00004 0.00347 D47 -0.00264 0.00000 0.00007 -0.00003 0.00003 -0.00260 D48 3.13377 0.00000 0.00001 -0.00009 -0.00008 3.13369 D49 -3.13899 0.00000 0.00003 0.00010 0.00014 -3.13886 D50 -0.00259 0.00000 -0.00003 0.00005 0.00002 -0.00257 D51 -0.00290 0.00000 -0.00004 -0.00002 -0.00006 -0.00297 D52 3.11945 -0.00001 0.00002 -0.00015 -0.00013 3.11932 D53 -3.13934 0.00000 0.00002 0.00003 0.00005 -3.13928 D54 -0.01698 0.00000 0.00008 -0.00009 -0.00002 -0.01700 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-6.353491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234306 -0.062923 -0.039403 2 6 0 -0.087871 -0.031238 1.463119 3 7 0 1.151086 0.188983 2.301910 4 1 0 1.062186 0.967423 2.957957 5 1 0 1.180278 -0.730489 2.837206 6 1 0 2.003985 0.337548 1.755420 7 6 0 -0.683833 -1.397507 1.959977 8 8 0 -1.754072 -1.747220 1.434818 9 8 0 0.021919 -1.986179 2.833815 10 1 0 -0.785409 0.778337 1.684850 11 6 0 0.863679 1.210947 -0.565191 12 6 0 0.104287 2.383906 -0.703291 13 6 0 0.690935 3.564689 -1.157281 14 6 0 2.051520 3.595541 -1.480495 15 6 0 2.816678 2.436337 -1.351550 16 6 0 2.224771 1.252903 -0.898617 17 1 0 2.825304 0.348833 -0.821312 18 1 0 3.872834 2.446987 -1.606798 19 1 0 2.507735 4.515859 -1.834491 20 1 0 0.086064 4.461313 -1.262772 21 1 0 -0.955541 2.369929 -0.458530 22 1 0 -0.718367 -0.268024 -0.537400 23 1 0 0.888978 -0.918682 -0.245587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537002 0.000000 3 N 2.526991 1.512310 0.000000 4 H 3.275846 2.134126 1.021895 0.000000 5 H 3.100868 1.996314 1.064341 1.706292 0.000000 6 H 2.552161 2.144133 1.023797 1.652218 1.729004 7 C 2.573250 1.571219 2.449652 3.104423 2.165491 8 O 2.993965 2.391990 3.597314 4.197683 3.407468 9 O 3.464015 2.390116 2.507842 3.133901 1.708381 10 H 2.172690 1.091391 2.116155 2.251702 2.732838 11 C 1.515027 2.561740 3.057332 3.537129 3.930103 12 C 2.538627 3.250105 3.865839 4.040883 4.836562 13 C 3.823314 4.517048 4.855217 4.880451 5.885910 14 C 4.331671 5.137644 5.169333 5.252204 6.173827 15 C 3.825790 4.737900 4.601366 4.879324 5.500206 16 C 2.536059 3.546143 3.539506 4.038102 4.356740 17 H 2.737553 3.721515 3.547263 4.215936 4.154010 18 H 4.689910 5.590454 5.271100 5.561101 6.090598 19 H 5.418124 6.187689 6.137766 6.135843 7.149200 20 H 4.689063 5.257732 5.665159 5.565486 6.705365 21 H 2.740469 3.195495 4.100540 4.208400 5.003617 22 H 1.094375 2.110846 3.430072 4.112691 3.899576 23 H 1.097010 2.159044 2.790227 3.721571 3.102239 6 7 8 9 10 6 H 0.000000 7 C 3.205717 0.000000 8 O 4.309528 1.242377 0.000000 9 O 3.239016 1.268153 2.273420 0.000000 10 H 2.824888 2.195521 2.716480 3.100718 0.000000 11 C 2.729168 3.946555 4.427573 4.741668 2.822999 12 C 3.720443 4.691825 5.009112 5.622771 3.012080 13 C 4.541186 6.019192 6.396359 6.869393 4.245121 14 C 4.592160 6.652032 7.178208 7.340855 5.099432 15 C 3.836489 6.157771 6.793949 6.699746 4.994368 16 C 2.816121 4.863766 5.502440 5.410662 3.995084 17 H 2.704485 4.806175 5.518536 5.164417 4.416171 18 H 4.387123 6.947318 7.648847 7.362170 5.942942 19 H 5.531683 7.716994 8.250911 8.381459 6.099150 20 H 5.458328 6.730871 7.014910 7.639129 4.797108 21 H 4.217931 4.485150 4.601448 5.547129 2.675105 22 H 3.610394 2.741135 2.674013 3.855538 2.457186 23 H 2.612544 2.750913 3.239745 3.372545 3.067578 11 12 13 14 15 11 C 0.000000 12 C 1.404130 0.000000 13 C 2.433210 1.394457 0.000000 14 C 2.816920 2.421533 1.398789 0.000000 15 C 2.436010 2.789275 2.414477 1.394936 0.000000 16 C 1.401965 2.411177 2.786380 2.420031 1.398577 17 H 2.157965 3.399910 3.874292 3.402114 2.153811 18 H 3.415809 3.875855 3.402323 2.156922 1.086614 19 H 3.903395 3.406083 2.159653 1.086476 2.157102 20 H 3.414115 2.151504 1.086707 2.158699 3.400685 21 H 2.159670 1.087813 2.150950 3.404255 3.877051 22 H 2.165871 2.781549 4.130384 4.846529 4.524705 23 H 2.153626 3.425248 4.579413 4.822314 4.024342 16 17 18 19 20 16 C 0.000000 17 H 1.088099 0.000000 18 H 2.154870 2.473167 0.000000 19 H 3.406290 4.300173 2.489091 0.000000 20 H 3.873057 4.960929 4.302963 2.488841 0.000000 21 H 3.399383 4.302467 4.963633 4.300298 2.470958 22 H 3.332531 3.608147 5.440039 5.914027 4.851794 23 H 2.631838 2.384829 4.699363 5.888907 5.533867 21 22 23 21 H 0.000000 22 H 2.649767 0.000000 23 H 3.776580 1.758429 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.468179 -0.356306 0.792335 2 6 0 -1.419811 -0.138008 -0.394728 3 7 0 -1.265340 1.240879 -0.996302 4 1 0 -1.102328 1.226072 -2.005003 5 1 0 -2.230170 1.642183 -0.794112 6 1 0 -0.523386 1.801958 -0.568686 7 6 0 -2.926333 -0.230205 0.041874 8 8 0 -3.289510 -1.319487 0.516288 9 8 0 -3.585093 0.839362 -0.132126 10 1 0 -1.218213 -0.866594 -1.181910 11 6 0 0.999882 -0.224498 0.442004 12 6 0 1.647870 -1.209033 -0.321137 13 6 0 2.990950 -1.072321 -0.670362 14 6 0 3.712542 0.054962 -0.263979 15 6 0 3.081989 1.038774 0.497837 16 6 0 1.735579 0.897430 0.848862 17 1 0 1.258440 1.660127 1.460900 18 1 0 3.634876 1.915063 0.825197 19 1 0 4.759053 0.160526 -0.536197 20 1 0 3.476997 -1.847204 -1.257086 21 1 0 1.097112 -2.091625 -0.638995 22 1 0 -0.696511 -1.358368 1.168356 23 1 0 -0.728603 0.347934 1.592120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4419152 0.4501834 0.4210638 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5492228458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000022 -0.000019 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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10156800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 6.49D-15 for 1753 420. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-11 for 1522 1356. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798967031 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 -0.000014288 0.000001445 0.000023233 2 6 0.000033939 -0.000010495 -0.000019511 3 7 -0.000014878 0.000015763 -0.000014217 4 1 0.000023022 -0.000000800 0.000000235 5 1 0.000013828 -0.000029420 0.000011517 6 1 0.000003845 0.000001391 -0.000003096 7 6 -0.000025316 0.000018010 -0.000002058 8 8 0.000003748 0.000001374 0.000018565 9 8 0.000016858 -0.000004031 0.000013024 10 1 0.000010220 0.000005599 0.000015733 11 6 0.000001681 0.000003408 -0.000009467 12 6 0.000001760 0.000003122 0.000007256 13 6 0.000001819 0.000002601 0.000002829 14 6 -0.000005240 -0.000003347 -0.000006497 15 6 -0.000006647 -0.000007046 -0.000010749 16 6 -0.000008933 -0.000001228 -0.000006761 17 1 -0.000007497 -0.000002175 -0.000017258 18 1 -0.000007044 -0.000007495 -0.000016658 19 1 -0.000002573 -0.000002870 -0.000006422 20 1 0.000001543 0.000003995 0.000007053 21 1 -0.000001092 0.000005508 0.000011632 22 1 -0.000011010 0.000004249 0.000007937 23 1 -0.000007744 0.000002442 -0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033939 RMS 0.000011381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030363 RMS 0.000005277 Search for a local minimum. Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -4.51D-08 DEPred=-6.35D-08 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.87D-03 DXMaxT set to 7.26D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 -1 1 1 0 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00242 0.00408 0.00894 0.01448 Eigenvalues --- 0.01760 0.01763 0.01765 0.01765 0.01771 Eigenvalues --- 0.01800 0.01806 0.02176 0.03932 0.04238 Eigenvalues --- 0.04542 0.05007 0.05234 0.05757 0.06934 Eigenvalues --- 0.08593 0.09465 0.12508 0.13309 0.15217 Eigenvalues --- 0.15919 0.15981 0.15990 0.15997 0.16033 Eigenvalues --- 0.16144 0.17686 0.18052 0.20048 0.21994 Eigenvalues --- 0.22033 0.22943 0.23681 0.24509 0.27074 Eigenvalues --- 0.28695 0.29454 0.29935 0.34421 0.34754 Eigenvalues --- 0.34797 0.34813 0.34813 0.34816 0.34861 Eigenvalues --- 0.34965 0.35397 0.37529 0.38286 0.38521 Eigenvalues --- 0.39612 0.41544 0.41778 0.41844 0.43199 Eigenvalues --- 0.44496 0.56639 0.78579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.58714344D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19730 -0.16944 -0.01390 -0.00038 -0.01358 Iteration 1 RMS(Cart)= 0.00050775 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90451 0.00000 -0.00001 -0.00005 -0.00006 2.90445 R2 2.86299 0.00001 -0.00001 0.00003 0.00002 2.86301 R3 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 R4 2.07305 0.00000 0.00001 0.00000 0.00001 2.07305 R5 2.85785 -0.00001 -0.00002 -0.00002 -0.00004 2.85781 R6 2.96917 0.00000 0.00004 0.00002 0.00006 2.96924 R7 2.06243 0.00000 0.00000 0.00001 0.00001 2.06244 R8 1.93110 0.00000 -0.00002 0.00001 0.00000 1.93110 R9 2.01131 0.00003 0.00006 0.00012 0.00017 2.01149 R10 1.93470 0.00000 -0.00002 0.00000 -0.00001 1.93468 R11 2.34775 0.00000 -0.00003 0.00000 -0.00003 2.34773 R12 2.39646 0.00002 0.00002 0.00001 0.00003 2.39649 R13 2.65342 0.00000 0.00001 0.00001 0.00002 2.65344 R14 2.64933 0.00000 -0.00002 0.00000 -0.00002 2.64931 R15 2.63514 0.00000 -0.00001 0.00001 0.00000 2.63514 R16 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R17 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R18 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.63605 0.00000 -0.00001 0.00001 0.00000 2.63605 R20 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R21 2.64293 0.00000 0.00000 0.00001 0.00001 2.64293 R22 2.05340 0.00000 0.00000 0.00000 0.00000 2.05341 R23 2.05621 0.00000 0.00000 0.00000 -0.00001 2.05620 A1 1.99216 0.00001 0.00006 0.00001 0.00007 1.99223 A2 1.84028 -0.00001 -0.00002 -0.00002 -0.00003 1.84025 A3 1.90171 0.00000 -0.00002 0.00005 0.00003 1.90175 A4 1.94044 0.00000 -0.00001 0.00000 -0.00001 1.94044 A5 1.92066 -0.00001 0.00000 -0.00003 -0.00002 1.92064 A6 1.86270 0.00000 -0.00002 -0.00002 -0.00004 1.86266 A7 1.95355 0.00002 0.00003 0.00012 0.00015 1.95370 A8 1.95057 0.00000 -0.00001 0.00012 0.00011 1.95068 A9 1.92609 0.00000 0.00002 -0.00001 0.00001 1.92610 A10 1.83586 -0.00001 -0.00002 -0.00004 -0.00006 1.83580 A11 1.87853 -0.00001 0.00000 -0.00010 -0.00010 1.87843 A12 1.91597 0.00000 -0.00002 -0.00010 -0.00012 1.91585 A13 1.97766 0.00001 0.00002 0.00004 0.00006 1.97772 A14 1.74733 0.00000 -0.00006 0.00005 -0.00001 1.74732 A15 1.99058 0.00000 -0.00001 -0.00001 -0.00002 1.99056 A16 1.91514 0.00000 0.00008 0.00000 0.00008 1.91522 A17 1.88034 -0.00001 0.00004 -0.00006 -0.00002 1.88032 A18 1.95085 0.00000 -0.00007 -0.00002 -0.00008 1.95077 A19 2.02400 0.00001 0.00002 0.00007 0.00009 2.02409 A20 1.99375 -0.00001 -0.00001 -0.00006 -0.00007 1.99368 A21 2.26532 0.00000 0.00000 -0.00001 -0.00002 2.26530 A22 2.10814 -0.00001 -0.00002 -0.00001 -0.00003 2.10811 A23 2.10716 0.00001 0.00003 0.00001 0.00004 2.10720 A24 2.06766 0.00000 -0.00001 -0.00001 -0.00002 2.06764 A25 2.10814 0.00000 0.00000 0.00001 0.00001 2.10815 A26 2.08754 0.00000 0.00000 -0.00001 -0.00001 2.08753 A27 2.08749 0.00000 0.00000 0.00000 -0.00001 2.08749 A28 2.09800 0.00000 0.00000 0.00000 0.00000 2.09799 A29 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 A30 2.09529 0.00000 0.00000 0.00000 -0.00001 2.09529 A31 2.08731 0.00000 0.00000 0.00000 -0.00001 2.08731 A32 2.09717 0.00000 0.00000 0.00000 -0.00001 2.09717 A33 2.09868 0.00000 0.00000 0.00001 0.00001 2.09870 A34 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A35 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A36 2.08947 0.00000 -0.00001 0.00000 -0.00001 2.08946 A37 2.10974 0.00000 0.00001 0.00000 0.00001 2.10975 A38 2.08755 0.00000 -0.00001 0.00001 0.00001 2.08755 A39 2.08574 0.00000 0.00000 -0.00002 -0.00002 2.08573 D1 -1.04749 0.00000 -0.00015 -0.00028 -0.00043 -1.04792 D2 -3.10166 0.00000 -0.00014 -0.00039 -0.00053 -3.10219 D3 1.04422 0.00000 -0.00012 -0.00034 -0.00046 1.04376 D4 3.10094 0.00000 -0.00017 -0.00027 -0.00044 3.10050 D5 1.04676 0.00000 -0.00015 -0.00038 -0.00054 1.04622 D6 -1.09054 0.00000 -0.00013 -0.00033 -0.00047 -1.09101 D7 1.10706 0.00000 -0.00012 -0.00026 -0.00039 1.10667 D8 -0.94712 0.00000 -0.00011 -0.00038 -0.00048 -0.94760 D9 -3.08442 0.00000 -0.00009 -0.00033 -0.00041 -3.08483 D10 -1.25456 0.00001 0.00026 0.00023 0.00049 -1.25407 D11 1.86356 0.00001 0.00035 0.00020 0.00055 1.86411 D12 0.82437 0.00000 0.00027 0.00022 0.00049 0.82486 D13 -2.34069 0.00000 0.00036 0.00019 0.00055 -2.34014 D14 2.88435 0.00000 0.00024 0.00018 0.00041 2.88476 D15 -0.28072 0.00000 0.00033 0.00015 0.00047 -0.28024 D16 2.21809 0.00000 -0.00037 -0.00011 -0.00048 2.21761 D17 -2.02723 0.00000 -0.00031 -0.00006 -0.00037 -2.02761 D18 0.05827 0.00000 -0.00043 -0.00006 -0.00049 0.05778 D19 -1.94348 0.00000 -0.00038 0.00008 -0.00030 -1.94378 D20 0.09437 0.00001 -0.00032 0.00013 -0.00019 0.09418 D21 2.17987 0.00001 -0.00044 0.00013 -0.00031 2.17957 D22 0.09875 0.00000 -0.00041 -0.00010 -0.00051 0.09824 D23 2.13660 0.00000 -0.00035 -0.00005 -0.00040 2.13620 D24 -2.06108 0.00000 -0.00047 -0.00005 -0.00052 -2.06160 D25 -1.07018 0.00001 0.00031 0.00009 0.00041 -1.06977 D26 2.05631 0.00001 0.00034 0.00010 0.00044 2.05675 D27 3.08946 -0.00001 0.00029 -0.00009 0.00020 3.08966 D28 -0.06724 -0.00001 0.00032 -0.00009 0.00024 -0.06700 D29 1.07290 0.00000 0.00031 0.00009 0.00041 1.07331 D30 -2.08379 0.00000 0.00034 0.00010 0.00044 -2.08335 D31 3.11493 0.00000 0.00007 -0.00001 0.00006 3.11499 D32 -0.03270 0.00000 0.00006 -0.00003 0.00003 -0.03267 D33 -0.00371 0.00000 -0.00002 0.00002 0.00000 -0.00371 D34 3.13184 0.00000 -0.00003 0.00000 -0.00003 3.13181 D35 -3.11258 0.00000 -0.00008 0.00001 -0.00007 -3.11265 D36 0.04834 0.00000 -0.00009 0.00001 -0.00008 0.04826 D37 0.00607 0.00000 0.00001 -0.00002 -0.00001 0.00607 D38 -3.11619 0.00000 0.00000 -0.00002 -0.00002 -3.11621 D39 -0.00176 0.00000 0.00001 -0.00001 0.00000 -0.00176 D40 3.13599 0.00000 0.00000 0.00000 -0.00001 3.13599 D41 -3.13731 0.00000 0.00002 0.00001 0.00004 -3.13728 D42 0.00044 0.00000 0.00001 0.00002 0.00003 0.00047 D43 0.00494 0.00000 -0.00001 0.00000 0.00000 0.00494 D44 3.14120 0.00000 -0.00002 0.00004 0.00002 3.14122 D45 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D46 0.00347 0.00000 0.00000 0.00003 0.00003 0.00349 D47 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D48 3.13369 0.00000 -0.00001 0.00004 0.00003 3.13372 D49 -3.13886 0.00000 0.00002 -0.00004 -0.00002 -3.13888 D50 -0.00257 0.00000 0.00001 0.00000 0.00001 -0.00256 D51 -0.00297 0.00000 -0.00001 0.00001 0.00001 -0.00296 D52 3.11932 0.00000 0.00001 0.00001 0.00002 3.11934 D53 -3.13928 0.00000 0.00000 -0.00003 -0.00002 -3.13931 D54 -0.01700 0.00000 0.00002 -0.00003 -0.00001 -0.01701 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.468519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = 0.0 ! ! R2 R(1,11) 1.515 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,23) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5712 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0219 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0643 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0238 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2424 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2682 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4041 -DE/DX = 0.0 ! ! R14 R(11,16) 1.402 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3945 -DE/DX = 0.0 ! ! R16 R(12,21) 1.0878 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3988 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0867 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3949 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0865 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0866 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0881 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.1425 -DE/DX = 0.0 ! ! A2 A(2,1,22) 105.4403 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9601 -DE/DX = 0.0 ! ! A4 A(11,1,22) 111.1793 -DE/DX = 0.0 ! ! A5 A(11,1,23) 110.0457 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.7251 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9301 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7595 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.3569 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.1872 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.6321 -DE/DX = 0.0 ! ! A12 A(7,2,10) 109.7769 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3116 -DE/DX = 0.0 ! ! A14 A(2,3,5) 100.1148 -DE/DX = 0.0 ! ! A15 A(2,3,6) 114.052 -DE/DX = 0.0 ! ! A16 A(4,3,5) 109.7296 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7353 -DE/DX = 0.0 ! ! A18 A(5,3,6) 111.7756 -DE/DX = 0.0 ! ! A19 A(2,7,8) 115.9664 -DE/DX = 0.0 ! ! A20 A(2,7,9) 114.2336 -DE/DX = 0.0 ! ! A21 A(8,7,9) 129.793 -DE/DX = 0.0 ! ! A22 A(1,11,12) 120.7875 -DE/DX = 0.0 ! ! A23 A(1,11,16) 120.7311 -DE/DX = 0.0 ! ! A24 A(12,11,16) 118.4681 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.7874 -DE/DX = 0.0 ! ! A26 A(11,12,21) 119.6071 -DE/DX = 0.0 ! ! A27 A(13,12,21) 119.6046 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.2063 -DE/DX = 0.0 ! ! A29 A(12,13,20) 119.7419 -DE/DX = 0.0 ! ! A30 A(14,13,20) 120.0515 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.5943 -DE/DX = 0.0 ! ! A32 A(13,14,19) 120.1592 -DE/DX = 0.0 ! ! A33 A(15,14,19) 120.2458 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.0638 -DE/DX = 0.0 ! ! A35 A(14,15,18) 120.218 -DE/DX = 0.0 ! ! A36 A(16,15,18) 119.7175 -DE/DX = 0.0 ! ! A37 A(11,16,15) 120.879 -DE/DX = 0.0 ! ! A38 A(11,16,17) 119.6077 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5042 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -60.0166 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -177.7122 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 59.8292 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 177.6707 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 59.975 -DE/DX = 0.0 ! ! D6 D(22,1,2,10) -62.4835 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 63.4299 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) -54.2658 -DE/DX = 0.0 ! ! D9 D(23,1,2,10) -176.7243 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -71.8812 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) 106.774 -DE/DX = 0.0 ! ! D12 D(22,1,11,12) 47.233 -DE/DX = 0.0 ! ! D13 D(22,1,11,16) -134.1119 -DE/DX = 0.0 ! ! D14 D(23,1,11,12) 165.261 -DE/DX = 0.0 ! ! D15 D(23,1,11,16) -16.0838 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 127.0874 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -116.1519 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 3.3384 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) -111.3534 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 5.4073 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) 124.8976 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 5.6578 -DE/DX = 0.0 ! ! D23 D(10,2,3,5) 122.4184 -DE/DX = 0.0 ! ! D24 D(10,2,3,6) -118.0912 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -61.3168 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 117.8179 -DE/DX = 0.0 ! ! D27 D(3,2,7,8) 177.0129 -DE/DX = 0.0 ! ! D28 D(3,2,7,9) -3.8524 -DE/DX = 0.0 ! ! D29 D(10,2,7,8) 61.4727 -DE/DX = 0.0 ! ! D30 D(10,2,7,9) -119.3926 -DE/DX = 0.0 ! ! D31 D(1,11,12,13) 178.4723 -DE/DX = 0.0 ! ! D32 D(1,11,12,21) -1.8737 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) -0.2128 -DE/DX = 0.0 ! ! D34 D(16,11,12,21) 179.4413 -DE/DX = 0.0 ! ! D35 D(1,11,16,15) -178.3378 -DE/DX = 0.0 ! ! D36 D(1,11,16,17) 2.7696 -DE/DX = 0.0 ! ! D37 D(12,11,16,15) 0.348 -DE/DX = 0.0 ! ! D38 D(12,11,16,17) -178.5446 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -0.1007 -DE/DX = 0.0 ! ! D40 D(11,12,13,20) 179.6791 -DE/DX = 0.0 ! ! D41 D(21,12,13,14) -179.7547 -DE/DX = 0.0 ! ! D42 D(21,12,13,20) 0.025 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.2832 -DE/DX = 0.0 ! ! D44 D(12,13,14,19) 179.9777 -DE/DX = 0.0 ! ! D45 D(20,13,14,15) -179.4959 -DE/DX = 0.0 ! ! D46 D(20,13,14,19) 0.1986 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -0.1491 -DE/DX = 0.0 ! ! D48 D(13,14,15,18) 179.5472 -DE/DX = 0.0 ! ! D49 D(19,14,15,16) -179.8433 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -0.1471 -DE/DX = 0.0 ! ! D51 D(14,15,16,11) -0.1699 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 178.7238 -DE/DX = 0.0 ! ! D53 D(18,15,16,11) -179.8677 -DE/DX = 0.0 ! ! D54 D(18,15,16,17) -0.974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234306 -0.062923 -0.039403 2 6 0 -0.087871 -0.031238 1.463119 3 7 0 1.151086 0.188983 2.301910 4 1 0 1.062186 0.967423 2.957957 5 1 0 1.180278 -0.730489 2.837206 6 1 0 2.003985 0.337548 1.755420 7 6 0 -0.683833 -1.397507 1.959977 8 8 0 -1.754072 -1.747220 1.434818 9 8 0 0.021919 -1.986179 2.833815 10 1 0 -0.785409 0.778337 1.684850 11 6 0 0.863679 1.210947 -0.565191 12 6 0 0.104287 2.383906 -0.703291 13 6 0 0.690935 3.564689 -1.157281 14 6 0 2.051520 3.595541 -1.480495 15 6 0 2.816678 2.436337 -1.351550 16 6 0 2.224771 1.252903 -0.898617 17 1 0 2.825304 0.348833 -0.821312 18 1 0 3.872834 2.446987 -1.606798 19 1 0 2.507735 4.515859 -1.834491 20 1 0 0.086064 4.461313 -1.262772 21 1 0 -0.955541 2.369929 -0.458530 22 1 0 -0.718367 -0.268024 -0.537400 23 1 0 0.888978 -0.918682 -0.245587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537002 0.000000 3 N 2.526991 1.512310 0.000000 4 H 3.275846 2.134126 1.021895 0.000000 5 H 3.100868 1.996314 1.064341 1.706292 0.000000 6 H 2.552161 2.144133 1.023797 1.652218 1.729004 7 C 2.573250 1.571219 2.449652 3.104423 2.165491 8 O 2.993965 2.391990 3.597314 4.197683 3.407468 9 O 3.464015 2.390116 2.507842 3.133901 1.708381 10 H 2.172690 1.091391 2.116155 2.251702 2.732838 11 C 1.515027 2.561740 3.057332 3.537129 3.930103 12 C 2.538627 3.250105 3.865839 4.040883 4.836562 13 C 3.823314 4.517048 4.855217 4.880451 5.885910 14 C 4.331671 5.137644 5.169333 5.252204 6.173827 15 C 3.825790 4.737900 4.601366 4.879324 5.500206 16 C 2.536059 3.546143 3.539506 4.038102 4.356740 17 H 2.737553 3.721515 3.547263 4.215936 4.154010 18 H 4.689910 5.590454 5.271100 5.561101 6.090598 19 H 5.418124 6.187689 6.137766 6.135843 7.149200 20 H 4.689063 5.257732 5.665159 5.565486 6.705365 21 H 2.740469 3.195495 4.100540 4.208400 5.003617 22 H 1.094375 2.110846 3.430072 4.112691 3.899576 23 H 1.097010 2.159044 2.790227 3.721571 3.102239 6 7 8 9 10 6 H 0.000000 7 C 3.205717 0.000000 8 O 4.309528 1.242377 0.000000 9 O 3.239016 1.268153 2.273420 0.000000 10 H 2.824888 2.195521 2.716480 3.100718 0.000000 11 C 2.729168 3.946555 4.427573 4.741668 2.822999 12 C 3.720443 4.691825 5.009112 5.622771 3.012080 13 C 4.541186 6.019192 6.396359 6.869393 4.245121 14 C 4.592160 6.652032 7.178208 7.340855 5.099432 15 C 3.836489 6.157771 6.793949 6.699746 4.994368 16 C 2.816121 4.863766 5.502440 5.410662 3.995084 17 H 2.704485 4.806175 5.518536 5.164417 4.416171 18 H 4.387123 6.947318 7.648847 7.362170 5.942942 19 H 5.531683 7.716994 8.250911 8.381459 6.099150 20 H 5.458328 6.730871 7.014910 7.639129 4.797108 21 H 4.217931 4.485150 4.601448 5.547129 2.675105 22 H 3.610394 2.741135 2.674013 3.855538 2.457186 23 H 2.612544 2.750913 3.239745 3.372545 3.067578 11 12 13 14 15 11 C 0.000000 12 C 1.404130 0.000000 13 C 2.433210 1.394457 0.000000 14 C 2.816920 2.421533 1.398789 0.000000 15 C 2.436010 2.789275 2.414477 1.394936 0.000000 16 C 1.401965 2.411177 2.786380 2.420031 1.398577 17 H 2.157965 3.399910 3.874292 3.402114 2.153811 18 H 3.415809 3.875855 3.402323 2.156922 1.086614 19 H 3.903395 3.406083 2.159653 1.086476 2.157102 20 H 3.414115 2.151504 1.086707 2.158699 3.400685 21 H 2.159670 1.087813 2.150950 3.404255 3.877051 22 H 2.165871 2.781549 4.130384 4.846529 4.524705 23 H 2.153626 3.425248 4.579413 4.822314 4.024342 16 17 18 19 20 16 C 0.000000 17 H 1.088099 0.000000 18 H 2.154870 2.473167 0.000000 19 H 3.406290 4.300173 2.489091 0.000000 20 H 3.873057 4.960929 4.302963 2.488841 0.000000 21 H 3.399383 4.302467 4.963633 4.300298 2.470958 22 H 3.332531 3.608147 5.440039 5.914027 4.851794 23 H 2.631838 2.384829 4.699363 5.888907 5.533867 21 22 23 21 H 0.000000 22 H 2.649767 0.000000 23 H 3.776580 1.758429 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.468179 -0.356306 0.792335 2 6 0 -1.419811 -0.138008 -0.394728 3 7 0 -1.265340 1.240879 -0.996302 4 1 0 -1.102328 1.226072 -2.005003 5 1 0 -2.230170 1.642183 -0.794112 6 1 0 -0.523386 1.801958 -0.568686 7 6 0 -2.926333 -0.230205 0.041874 8 8 0 -3.289510 -1.319487 0.516288 9 8 0 -3.585093 0.839362 -0.132126 10 1 0 -1.218213 -0.866594 -1.181910 11 6 0 0.999882 -0.224498 0.442004 12 6 0 1.647870 -1.209033 -0.321137 13 6 0 2.990950 -1.072321 -0.670362 14 6 0 3.712542 0.054962 -0.263979 15 6 0 3.081989 1.038774 0.497837 16 6 0 1.735579 0.897430 0.848862 17 1 0 1.258440 1.660127 1.460900 18 1 0 3.634876 1.915063 0.825197 19 1 0 4.759053 0.160526 -0.536197 20 1 0 3.476997 -1.847204 -1.257086 21 1 0 1.097112 -2.091625 -0.638995 22 1 0 -0.696511 -1.358368 1.168356 23 1 0 -0.728603 0.347934 1.592120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4419152 0.4501834 0.4210638 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09908 -19.08633 -14.43404 -10.27544 -10.24423 Alpha occ. eigenvalues -- -10.20451 -10.20369 -10.19475 -10.19450 -10.19419 Alpha occ. eigenvalues -- -10.19340 -10.19291 -1.03138 -0.98111 -0.93885 Alpha occ. eigenvalues -- -0.86065 -0.79430 -0.74788 -0.73423 -0.65886 Alpha occ. eigenvalues -- -0.60939 -0.58853 -0.57487 -0.56489 -0.52148 Alpha occ. eigenvalues -- -0.50832 -0.48563 -0.46061 -0.45155 -0.43039 Alpha occ. eigenvalues -- -0.42227 -0.41541 -0.40199 -0.39694 -0.38640 Alpha occ. eigenvalues -- -0.36705 -0.35767 -0.34411 -0.34145 -0.25930 Alpha occ. eigenvalues -- -0.25613 -0.25053 -0.24532 -0.22999 Alpha virt. eigenvalues -- -0.01175 -0.00724 0.05123 0.06052 0.09373 Alpha virt. eigenvalues -- 0.10081 0.12518 0.13511 0.13707 0.15115 Alpha virt. eigenvalues -- 0.15666 0.16709 0.16918 0.18008 0.19722 Alpha virt. eigenvalues -- 0.20480 0.24281 0.25832 0.26863 0.30358 Alpha virt. eigenvalues -- 0.31736 0.33040 0.34262 0.35244 0.43479 Alpha virt. eigenvalues -- 0.45800 0.50695 0.51005 0.52425 0.53810 Alpha virt. eigenvalues -- 0.54907 0.55808 0.57641 0.58736 0.59142 Alpha virt. eigenvalues -- 0.59464 0.59776 0.61029 0.61165 0.61781 Alpha virt. eigenvalues -- 0.63712 0.64758 0.67151 0.68173 0.70092 Alpha virt. eigenvalues -- 0.70860 0.73328 0.74232 0.77939 0.78905 Alpha virt. eigenvalues -- 0.82323 0.82509 0.83566 0.83919 0.84199 Alpha virt. eigenvalues -- 0.84345 0.86057 0.86945 0.89257 0.90289 Alpha virt. eigenvalues -- 0.91564 0.92837 0.94264 0.95040 0.95314 Alpha virt. eigenvalues -- 0.98023 0.99405 1.00918 1.02543 1.07646 Alpha virt. eigenvalues -- 1.10223 1.10968 1.12409 1.13194 1.16424 Alpha virt. eigenvalues -- 1.17255 1.22342 1.25134 1.25739 1.32409 Alpha virt. eigenvalues -- 1.37452 1.38700 1.42324 1.44051 1.47505 Alpha virt. eigenvalues -- 1.47718 1.48745 1.49066 1.50064 1.51022 Alpha virt. eigenvalues -- 1.58397 1.61214 1.68074 1.72945 1.74323 Alpha virt. eigenvalues -- 1.76742 1.79506 1.81465 1.83179 1.84755 Alpha virt. eigenvalues -- 1.86346 1.86546 1.88782 1.89139 1.91989 Alpha virt. eigenvalues -- 1.94041 1.96169 1.97018 1.98005 2.01363 Alpha virt. eigenvalues -- 2.04416 2.05717 2.07997 2.10257 2.13281 Alpha virt. eigenvalues -- 2.13615 2.14981 2.15435 2.22247 2.22319 Alpha virt. eigenvalues -- 2.27504 2.29764 2.32052 2.33489 2.37659 Alpha virt. eigenvalues -- 2.38729 2.39280 2.48082 2.52273 2.57500 Alpha virt. eigenvalues -- 2.58379 2.62378 2.65056 2.66905 2.71998 Alpha virt. eigenvalues -- 2.73947 2.73959 2.75190 2.77892 2.84712 Alpha virt. eigenvalues -- 2.90150 2.93261 2.98118 3.04874 3.15320 Alpha virt. eigenvalues -- 3.40109 3.79738 3.94664 4.08449 4.11388 Alpha virt. eigenvalues -- 4.13436 4.21726 4.32556 4.33160 4.34420 Alpha virt. eigenvalues -- 4.42522 4.62201 4.69699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219169 0.346035 -0.041207 0.002315 0.002751 -0.004609 2 C 0.346035 5.483708 0.129318 -0.012387 -0.055907 -0.019212 3 N -0.041207 0.129318 7.010831 0.300263 0.190040 0.283531 4 H 0.002315 -0.012387 0.300263 0.309036 -0.005127 -0.014503 5 H 0.002751 -0.055907 0.190040 -0.005127 0.346389 -0.004000 6 H -0.004609 -0.019212 0.283531 -0.014503 -0.004000 0.325418 7 C -0.024892 0.234954 -0.029970 0.001315 -0.006695 0.002218 8 O 0.000906 -0.118246 0.002071 -0.000024 0.002502 -0.000051 9 O -0.001896 -0.125750 -0.059384 0.001002 0.112758 0.000661 10 H -0.033051 0.365116 -0.039089 -0.004187 0.004271 0.002090 11 C 0.323153 -0.047863 -0.005260 0.000093 -0.000174 0.005903 12 C -0.063439 -0.002791 -0.000310 0.000024 0.000002 0.000237 13 C 0.006213 0.000030 -0.000009 0.000000 0.000000 -0.000084 14 C 0.000296 0.000023 0.000011 0.000001 0.000000 -0.000046 15 C 0.006762 -0.000134 -0.000104 -0.000003 -0.000001 0.000256 16 C -0.052734 -0.003040 0.000063 -0.000040 0.000016 0.009789 17 H -0.009411 0.000157 -0.000205 0.000001 0.000009 0.001183 18 H -0.000168 0.000001 0.000000 0.000000 0.000000 -0.000005 19 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000171 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.008625 0.000646 0.000082 -0.000004 0.000002 -0.000006 22 H 0.351512 -0.038158 0.005018 -0.000131 -0.000199 0.000181 23 H 0.363808 -0.041864 -0.003891 0.000015 0.000864 0.001554 7 8 9 10 11 12 1 C -0.024892 0.000906 -0.001896 -0.033051 0.323153 -0.063439 2 C 0.234954 -0.118246 -0.125750 0.365116 -0.047863 -0.002791 3 N -0.029970 0.002071 -0.059384 -0.039089 -0.005260 -0.000310 4 H 0.001315 -0.000024 0.001002 -0.004187 0.000093 0.000024 5 H -0.006695 0.002502 0.112758 0.004271 -0.000174 0.000002 6 H 0.002218 -0.000051 0.000661 0.002090 0.005903 0.000237 7 C 4.283401 0.519312 0.449563 -0.018026 0.003120 0.000101 8 O 0.519312 8.267259 -0.072891 0.002069 0.000435 -0.000010 9 O 0.449563 -0.072891 8.330910 0.001731 -0.000113 0.000000 10 H -0.018026 0.002069 0.001731 0.516981 -0.006865 0.004217 11 C 0.003120 0.000435 -0.000113 -0.006865 4.712925 0.538308 12 C 0.000101 -0.000010 0.000000 0.004217 0.538308 4.978620 13 C 0.000000 0.000000 0.000000 -0.000111 -0.019147 0.526219 14 C 0.000000 0.000000 0.000000 -0.000001 -0.034462 -0.037233 15 C 0.000000 0.000000 0.000000 0.000008 -0.023835 -0.045571 16 C -0.000087 -0.000003 -0.000001 -0.000019 0.541890 -0.042252 17 H -0.000004 0.000001 -0.000001 0.000007 -0.044426 0.005857 18 H 0.000000 0.000000 0.000000 0.000000 0.003667 0.000737 19 H 0.000000 0.000000 0.000000 0.000000 0.000620 0.004609 20 H 0.000000 0.000000 0.000000 0.000004 0.003619 -0.038678 21 H -0.000039 0.000010 0.000000 0.001691 -0.045688 0.359789 22 H -0.001687 0.012188 0.000294 -0.002501 -0.021071 -0.004692 23 H -0.000623 -0.000036 0.001460 0.005173 -0.038159 0.004462 13 14 15 16 17 18 1 C 0.006213 0.000296 0.006762 -0.052734 -0.009411 -0.000168 2 C 0.000030 0.000023 -0.000134 -0.003040 0.000157 0.000001 3 N -0.000009 0.000011 -0.000104 0.000063 -0.000205 0.000000 4 H 0.000000 0.000001 -0.000003 -0.000040 0.000001 0.000000 5 H 0.000000 0.000000 -0.000001 0.000016 0.000009 0.000000 6 H -0.000084 -0.000046 0.000256 0.009789 0.001183 -0.000005 7 C 0.000000 0.000000 0.000000 -0.000087 -0.000004 0.000000 8 O 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000000 9 O 0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000000 10 H -0.000111 -0.000001 0.000008 -0.000019 0.000007 0.000000 11 C -0.019147 -0.034462 -0.023835 0.541890 -0.044426 0.003667 12 C 0.526219 -0.037233 -0.045571 -0.042252 0.005857 0.000737 13 C 4.880558 0.541367 -0.027896 -0.046091 0.000293 0.004443 14 C 0.541367 4.872932 0.550336 -0.037772 0.004573 -0.041511 15 C -0.027896 0.550336 4.882768 0.516191 -0.041815 0.360440 16 C -0.046091 -0.037772 0.516191 4.996932 0.357471 -0.038206 17 H 0.000293 0.004573 -0.041815 0.357471 0.574539 -0.005112 18 H 0.004443 -0.041511 0.360440 -0.038206 -0.005112 0.570283 19 H -0.041796 0.362700 -0.041937 0.004661 -0.000165 -0.005226 20 H 0.360780 -0.041713 0.004455 0.000760 0.000016 -0.000172 21 H -0.042275 0.004656 0.000287 0.005755 -0.000160 0.000016 22 H -0.000005 0.000021 -0.000184 0.002675 0.000070 0.000002 23 H -0.000164 -0.000002 0.000228 -0.004259 0.006190 -0.000007 19 20 21 22 23 1 C 0.000006 -0.000171 -0.008625 0.351512 0.363808 2 C 0.000000 0.000000 0.000646 -0.038158 -0.041864 3 N 0.000000 0.000000 0.000082 0.005018 -0.003891 4 H 0.000000 0.000000 -0.000004 -0.000131 0.000015 5 H 0.000000 0.000000 0.000002 -0.000199 0.000864 6 H 0.000000 0.000000 -0.000006 0.000181 0.001554 7 C 0.000000 0.000000 -0.000039 -0.001687 -0.000623 8 O 0.000000 0.000000 0.000010 0.012188 -0.000036 9 O 0.000000 0.000000 0.000000 0.000294 0.001460 10 H 0.000000 0.000004 0.001691 -0.002501 0.005173 11 C 0.000620 0.003619 -0.045688 -0.021071 -0.038159 12 C 0.004609 -0.038678 0.359789 -0.004692 0.004462 13 C -0.041796 0.360780 -0.042275 -0.000005 -0.000164 14 C 0.362700 -0.041713 0.004656 0.000021 -0.000002 15 C -0.041937 0.004455 0.000287 -0.000184 0.000228 16 C 0.004661 0.000760 0.005755 0.002675 -0.004259 17 H -0.000165 0.000016 -0.000160 0.000070 0.006190 18 H -0.005226 -0.000172 0.000016 0.000002 -0.000007 19 H 0.572392 -0.005141 -0.000166 0.000000 0.000000 20 H -0.005141 0.570884 -0.005225 -0.000003 0.000003 21 H -0.000166 -0.005225 0.577257 0.003012 0.000022 22 H 0.000000 -0.000003 0.003012 0.529948 -0.025912 23 H 0.000000 0.000003 0.000022 -0.025912 0.558027 Mulliken charges: 1 1 C -0.382725 2 C -0.094636 3 N -0.741799 4 H 0.422341 5 H 0.412497 6 H 0.409496 7 C 0.588038 8 O -0.615493 9 O -0.638342 10 H 0.200491 11 C 0.153328 12 C -0.188205 13 C -0.142325 14 C -0.144177 15 C -0.140250 16 C -0.211701 17 H 0.150930 18 H 0.150818 19 H 0.149443 20 H 0.150581 21 H 0.148961 22 H 0.189620 23 H 0.173109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019996 2 C 0.105855 3 N 0.502535 7 C 0.588038 8 O -0.615493 9 O -0.638342 11 C 0.153328 12 C -0.039244 13 C 0.008257 14 C 0.005266 15 C 0.010567 16 C -0.060770 Electronic spatial extent (au): = 2612.1184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7585 Y= 4.9546 Z= -4.5622 Tot= 11.8571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.0028 YY= -65.4345 ZZ= -63.8612 XY= -6.6658 XZ= 6.3219 YZ= 1.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9033 YY= 13.6650 ZZ= 15.2383 XY= -6.6658 XZ= 6.3219 YZ= 1.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 178.0593 YYY= 20.8872 ZZZ= -16.8472 XYY= 12.3360 XXY= 20.8564 XXZ= -28.1055 XZZ= -17.9178 YZZ= 10.0897 YYZ= -10.8593 XYZ= 5.4133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3178.8649 YYYY= -411.8875 ZZZZ= -219.8250 XXXY= -13.0150 XXXZ= 15.7510 YYYX= -31.1818 YYYZ= -1.6230 ZZZX= 15.7818 ZZZY= -18.1287 XXYY= -566.2440 XXZZ= -492.7644 YYZZ= -98.2268 XXYZ= 40.1889 YYXZ= 16.5511 ZZXY= -13.9161 N-N= 6.675492228458D+02 E-N=-2.626759415063D+03 KE= 5.495792903912D+02 B after Tr= -0.094601 0.034765 0.098328 Rot= 0.999915 0.002160 -0.008036 0.010068 Ang= 1.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 O,7,B7,2,A6,1,D5,0 O,7,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 C,1,B10,2,A9,3,D8,0 C,11,B11,1,A10,2,D9,0 C,12,B12,11,A11,1,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 H,16,B16,15,A15,14,D14,0 H,15,B17,14,A16,13,D15,0 H,14,B18,13,A17,12,D16,0 H,13,B19,12,A18,11,D17,0 H,12,B20,11,A19,16,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53700194 B2=1.51231005 B3=1.02189526 B4=1.06434144 B5=1.02379663 B6=1.57121944 B7=1.2423773 B8=1.26815335 B9=1.0913909 B10=1.51502708 B11=1.40413031 B12=1.39445702 B13=1.3987885 B14=1.39493638 B15=1.39857678 B16=1.08809884 B17=1.0866144 B18=1.08647639 B19=1.08670692 B20=1.08781311 B21=1.09437453 B22=1.09701008 A1=111.93010628 A2=113.31159282 A3=100.11480427 A4=114.05196211 A5=111.75947185 A6=115.9664261 A7=114.23358656 A8=110.35693951 A9=114.1425156 A10=120.78753496 A11=120.78740161 A12=120.20628809 A13=119.59429304 A14=120.06378678 A15=119.5042017 A16=120.21798944 A17=120.15921529 A18=119.74185897 A19=119.607128 A20=105.44029403 A21=108.96012144 D1=127.08743078 D2=-116.1519271 D3=3.33842592 D4=-117.69566028 D5=-61.31678208 D6=117.81789137 D7=119.84581983 D8=-60.01657744 D9=-71.88119684 D10=178.47226914 D11=-0.10065432 D12=0.28321684 D13=-0.14910076 D14=178.72378094 D15=179.54715361 D16=179.97770344 D17=179.67909921 D18=179.44131887 D19=177.67069603 D20=63.42988527 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H11N1O2\BESSELMAN\21-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\C9H11O2N (S)-phenyalanine zwitterion\\0,1\C,0.2552058915,-0.07 40801206,-0.0527924552\C,-0.0669720169,-0.0423947296,1.4497295555\N,1. 1719850662,0.1778260242,2.2885202611\H,1.0830854421,0.9562660817,2.944 5674039\H,1.2011771118,-0.7416459351,2.8238163003\H,2.0248843294,0.326 3903315,1.742030523\C,-0.6629338012,-1.4086642121,1.946587478\O,-1.733 1720707,-1.7583767582,1.4214279411\O,0.0428184656,-1.9973361635,2.8204 249922\H,-0.7645093519,0.7671801509,1.6714597645\C,0.8845782631,1.1997 896694,-0.5785806604\C,0.1251862876,2.3727492037,-0.7166809686\C,0.711 8348607,3.5535314615,-1.1706711481\C,2.07241944,3.5843838934,-1.493884 7064\C,2.8375771258,2.4251796766,-1.364939786\C,2.2456707184,1.2417458 164,-0.9120069969\H,2.8462036452,0.3376754765,-0.83470171\H,3.89373321 1,2.4358293857,-1.6201882357\H,2.5286345391,4.5047018926,-1.8478812004 \H,0.1069638629,4.4501555677,-1.2761615134\H,-0.9346410872,2.358771463 6,-0.471920018\H,-0.69746801,-0.2791812379,-0.5507900341\H,0.909877704 3,-0.9298393259,-0.2589771316\\Version=EM64L-G09RevD.01\State=1-A\HF=- 554.798967\RMSD=5.511e-09\RMSF=1.138e-05\Dipole=2.9952927,3.5725629,-0 .1634389\Quadrupole=2.8701601,-9.0307429,6.1605828,-12.9627297,6.43752 83,10.9794769\PG=C01 [X(C9H11N1O2)]\\@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 1 hours 47 minutes 37.1 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 13:09:09 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.chk" ------------------------------------ C9H11O2N (S)-phenyalanine zwitterion ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2343064416,-0.0629229416,-0.03940253 C,0,-0.0878714667,-0.0312375506,1.4631194808 N,0,1.1510856164,0.1889832032,2.3019101864 H,0,1.0621859922,0.9674232607,2.9579573292 H,0,1.1802776619,-0.7304887561,2.8372062255 H,0,2.0039848796,0.3375475105,1.7554204483 C,0,-0.6838332511,-1.397507033,1.9599774032 O,0,-1.7540715206,-1.7472195792,1.4348178663 O,0,0.0219190158,-1.9861789845,2.8338149174 H,0,-0.7854088018,0.7783373299,1.6848496897 C,0,0.8636788132,1.2109468484,-0.5651907351 C,0,0.1042868378,2.3839063827,-0.7032910434 C,0,0.6909354109,3.5646886405,-1.1572812229 C,0,2.0515199902,3.5955410724,-1.4804947811 C,0,2.816677676,2.4363368556,-1.3515498608 C,0,2.2247712686,1.2529029954,-0.8986170717 H,0,2.8253041953,0.3488326555,-0.8213117848 H,0,3.8728337611,2.4469865647,-1.6067983105 H,0,2.5077350893,4.5158590716,-1.8344912752 H,0,0.0860644131,4.4613127467,-1.2627715882 H,0,-0.9555405371,2.3699286426,-0.4585300928 H,0,-0.7183674599,-0.2680240589,-0.5374001088 H,0,0.8889782544,-0.9186821469,-0.2455872063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.515 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5712 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0219 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0643 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0238 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2424 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.2682 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4041 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.402 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3945 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3988 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.0867 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3949 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3986 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0881 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 114.1425 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 105.4403 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.9601 calculate D2E/DX2 analytically ! ! A4 A(11,1,22) 111.1793 calculate D2E/DX2 analytically ! ! A5 A(11,1,23) 110.0457 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.7251 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9301 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.7595 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.3569 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 105.1872 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.6321 calculate D2E/DX2 analytically ! ! A12 A(7,2,10) 109.7769 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3116 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 100.1148 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 114.052 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 109.7296 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7353 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 111.7756 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 115.9664 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 114.2336 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 129.793 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 120.7875 calculate D2E/DX2 analytically ! ! A23 A(1,11,16) 120.7311 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 118.4681 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 120.7874 calculate D2E/DX2 analytically ! ! A26 A(11,12,21) 119.6071 calculate D2E/DX2 analytically ! ! A27 A(13,12,21) 119.6046 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 120.2063 calculate D2E/DX2 analytically ! ! A29 A(12,13,20) 119.7419 calculate D2E/DX2 analytically ! ! A30 A(14,13,20) 120.0515 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 119.5943 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 120.1592 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 120.2458 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 120.0638 calculate D2E/DX2 analytically ! ! A35 A(14,15,18) 120.218 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 119.7175 calculate D2E/DX2 analytically ! ! A37 A(11,16,15) 120.879 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 119.6077 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.5042 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -60.0166 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) -177.7122 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 59.8292 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 177.6707 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,7) 59.975 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,10) -62.4835 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 63.4299 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,7) -54.2658 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,10) -176.7243 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -71.8812 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,16) 106.774 calculate D2E/DX2 analytically ! ! D12 D(22,1,11,12) 47.233 calculate D2E/DX2 analytically ! ! D13 D(22,1,11,16) -134.1119 calculate D2E/DX2 analytically ! ! D14 D(23,1,11,12) 165.261 calculate D2E/DX2 analytically ! ! D15 D(23,1,11,16) -16.0838 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 127.0874 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -116.1519 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 3.3384 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) -111.3534 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 5.4073 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) 124.8976 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) 5.6578 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,5) 122.4184 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,6) -118.0912 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -61.3168 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) 117.8179 calculate D2E/DX2 analytically ! ! D27 D(3,2,7,8) 177.0129 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,9) -3.8524 calculate D2E/DX2 analytically ! ! D29 D(10,2,7,8) 61.4727 calculate D2E/DX2 analytically ! ! D30 D(10,2,7,9) -119.3926 calculate D2E/DX2 analytically ! ! D31 D(1,11,12,13) 178.4723 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,21) -1.8737 calculate D2E/DX2 analytically ! ! D33 D(16,11,12,13) -0.2128 calculate D2E/DX2 analytically ! ! D34 D(16,11,12,21) 179.4413 calculate D2E/DX2 analytically ! ! D35 D(1,11,16,15) -178.3378 calculate D2E/DX2 analytically ! ! D36 D(1,11,16,17) 2.7696 calculate D2E/DX2 analytically ! ! D37 D(12,11,16,15) 0.348 calculate D2E/DX2 analytically ! ! D38 D(12,11,16,17) -178.5446 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) -0.1007 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,20) 179.6791 calculate D2E/DX2 analytically ! ! D41 D(21,12,13,14) -179.7547 calculate D2E/DX2 analytically ! ! D42 D(21,12,13,20) 0.025 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) 0.2832 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,19) 179.9777 calculate D2E/DX2 analytically ! ! D45 D(20,13,14,15) -179.4959 calculate D2E/DX2 analytically ! ! D46 D(20,13,14,19) 0.1986 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,16) -0.1491 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,18) 179.5472 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,16) -179.8433 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,18) -0.1471 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,11) -0.1699 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) 178.7238 calculate D2E/DX2 analytically ! ! D53 D(18,15,16,11) -179.8677 calculate D2E/DX2 analytically ! ! D54 D(18,15,16,17) -0.974 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234306 -0.062923 -0.039403 2 6 0 -0.087871 -0.031238 1.463119 3 7 0 1.151086 0.188983 2.301910 4 1 0 1.062186 0.967423 2.957957 5 1 0 1.180278 -0.730489 2.837206 6 1 0 2.003985 0.337548 1.755420 7 6 0 -0.683833 -1.397507 1.959977 8 8 0 -1.754072 -1.747220 1.434818 9 8 0 0.021919 -1.986179 2.833815 10 1 0 -0.785409 0.778337 1.684850 11 6 0 0.863679 1.210947 -0.565191 12 6 0 0.104287 2.383906 -0.703291 13 6 0 0.690935 3.564689 -1.157281 14 6 0 2.051520 3.595541 -1.480495 15 6 0 2.816678 2.436337 -1.351550 16 6 0 2.224771 1.252903 -0.898617 17 1 0 2.825304 0.348833 -0.821312 18 1 0 3.872834 2.446987 -1.606798 19 1 0 2.507735 4.515859 -1.834491 20 1 0 0.086064 4.461313 -1.262772 21 1 0 -0.955541 2.369929 -0.458530 22 1 0 -0.718367 -0.268024 -0.537400 23 1 0 0.888978 -0.918682 -0.245587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537002 0.000000 3 N 2.526991 1.512310 0.000000 4 H 3.275846 2.134126 1.021895 0.000000 5 H 3.100868 1.996314 1.064341 1.706292 0.000000 6 H 2.552161 2.144133 1.023797 1.652218 1.729004 7 C 2.573250 1.571219 2.449652 3.104423 2.165491 8 O 2.993965 2.391990 3.597314 4.197683 3.407468 9 O 3.464015 2.390116 2.507842 3.133901 1.708381 10 H 2.172690 1.091391 2.116155 2.251702 2.732838 11 C 1.515027 2.561740 3.057332 3.537129 3.930103 12 C 2.538627 3.250105 3.865839 4.040883 4.836562 13 C 3.823314 4.517048 4.855217 4.880451 5.885910 14 C 4.331671 5.137644 5.169333 5.252204 6.173827 15 C 3.825790 4.737900 4.601366 4.879324 5.500206 16 C 2.536059 3.546143 3.539506 4.038102 4.356740 17 H 2.737553 3.721515 3.547263 4.215936 4.154010 18 H 4.689910 5.590454 5.271100 5.561101 6.090598 19 H 5.418124 6.187689 6.137766 6.135843 7.149200 20 H 4.689063 5.257732 5.665159 5.565486 6.705365 21 H 2.740469 3.195495 4.100540 4.208400 5.003617 22 H 1.094375 2.110846 3.430072 4.112691 3.899576 23 H 1.097010 2.159044 2.790227 3.721571 3.102239 6 7 8 9 10 6 H 0.000000 7 C 3.205717 0.000000 8 O 4.309528 1.242377 0.000000 9 O 3.239016 1.268153 2.273420 0.000000 10 H 2.824888 2.195521 2.716480 3.100718 0.000000 11 C 2.729168 3.946555 4.427573 4.741668 2.822999 12 C 3.720443 4.691825 5.009112 5.622771 3.012080 13 C 4.541186 6.019192 6.396359 6.869393 4.245121 14 C 4.592160 6.652032 7.178208 7.340855 5.099432 15 C 3.836489 6.157771 6.793949 6.699746 4.994368 16 C 2.816121 4.863766 5.502440 5.410662 3.995084 17 H 2.704485 4.806175 5.518536 5.164417 4.416171 18 H 4.387123 6.947318 7.648847 7.362170 5.942942 19 H 5.531683 7.716994 8.250911 8.381459 6.099150 20 H 5.458328 6.730871 7.014910 7.639129 4.797108 21 H 4.217931 4.485150 4.601448 5.547129 2.675105 22 H 3.610394 2.741135 2.674013 3.855538 2.457186 23 H 2.612544 2.750913 3.239745 3.372545 3.067578 11 12 13 14 15 11 C 0.000000 12 C 1.404130 0.000000 13 C 2.433210 1.394457 0.000000 14 C 2.816920 2.421533 1.398789 0.000000 15 C 2.436010 2.789275 2.414477 1.394936 0.000000 16 C 1.401965 2.411177 2.786380 2.420031 1.398577 17 H 2.157965 3.399910 3.874292 3.402114 2.153811 18 H 3.415809 3.875855 3.402323 2.156922 1.086614 19 H 3.903395 3.406083 2.159653 1.086476 2.157102 20 H 3.414115 2.151504 1.086707 2.158699 3.400685 21 H 2.159670 1.087813 2.150950 3.404255 3.877051 22 H 2.165871 2.781549 4.130384 4.846529 4.524705 23 H 2.153626 3.425248 4.579413 4.822314 4.024342 16 17 18 19 20 16 C 0.000000 17 H 1.088099 0.000000 18 H 2.154870 2.473167 0.000000 19 H 3.406290 4.300173 2.489091 0.000000 20 H 3.873057 4.960929 4.302963 2.488841 0.000000 21 H 3.399383 4.302467 4.963633 4.300298 2.470958 22 H 3.332531 3.608147 5.440039 5.914027 4.851794 23 H 2.631838 2.384829 4.699363 5.888907 5.533867 21 22 23 21 H 0.000000 22 H 2.649767 0.000000 23 H 3.776580 1.758429 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -0.468179 -0.356306 0.792335 2 6 0 -1.419811 -0.138008 -0.394728 3 7 0 -1.265340 1.240879 -0.996302 4 1 0 -1.102328 1.226072 -2.005003 5 1 0 -2.230170 1.642183 -0.794112 6 1 0 -0.523386 1.801958 -0.568686 7 6 0 -2.926333 -0.230205 0.041874 8 8 0 -3.289510 -1.319487 0.516288 9 8 0 -3.585093 0.839362 -0.132126 10 1 0 -1.218213 -0.866594 -1.181910 11 6 0 0.999882 -0.224498 0.442004 12 6 0 1.647870 -1.209033 -0.321137 13 6 0 2.990950 -1.072321 -0.670362 14 6 0 3.712542 0.054962 -0.263979 15 6 0 3.081989 1.038774 0.497837 16 6 0 1.735579 0.897430 0.848862 17 1 0 1.258440 1.660127 1.460900 18 1 0 3.634876 1.915063 0.825197 19 1 0 4.759053 0.160526 -0.536197 20 1 0 3.476997 -1.847204 -1.257086 21 1 0 1.097112 -2.091625 -0.638995 22 1 0 -0.696511 -1.358368 1.168356 23 1 0 -0.728603 0.347934 1.592120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4419152 0.4501834 0.4210638 Standard basis: 6-31G(d) (6D, 7F) There are 202 symmetry adapted cartesian basis functions of A symmetry. There are 202 symmetry adapted basis functions of A symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5492228458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 202 RedAO= T EigKep= 4.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Initial guess from the checkpoint file: "/scratch/webmo-13362/379105/Gau-5871.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. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Inv3: Mode=1 IEnd= 10156800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 6.24D-15 for 1798 520. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-11 for 1522 1356. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Error on total polarization charges = 0.00677 SCF Done: E(RB3LYP) = -554.798967031 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.66D-15 1.39D-09 XBig12= 1.26D+02 4.77D+00. AX will form 72 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 71 vectors produced by pass 1 Test12= 9.66D-15 1.39D-09 XBig12= 2.16D+01 9.95D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 69 vectors produced by pass 2 Test12= 9.66D-15 1.39D-09 XBig12= 1.57D-01 4.17D-02. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 3 Test12= 9.66D-15 1.39D-09 XBig12= 4.14D-04 3.32D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 4 Test12= 9.66D-15 1.39D-09 XBig12= 5.09D-07 1.15D-04. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 49 vectors produced by pass 5 Test12= 9.66D-15 1.39D-09 XBig12= 5.64D-10 3.45D-06. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 6 Test12= 9.66D-15 1.39D-09 XBig12= 4.81D-13 8.90D-08. 2 vectors produced by pass 7 Test12= 9.66D-15 1.39D-09 XBig12= 4.97D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 129.21 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09908 -19.08633 -14.43404 -10.27544 -10.24423 Alpha occ. eigenvalues -- -10.20451 -10.20369 -10.19475 -10.19450 -10.19419 Alpha occ. eigenvalues -- -10.19340 -10.19291 -1.03138 -0.98111 -0.93885 Alpha occ. eigenvalues -- -0.86065 -0.79430 -0.74788 -0.73423 -0.65886 Alpha occ. eigenvalues -- -0.60939 -0.58853 -0.57487 -0.56489 -0.52148 Alpha occ. eigenvalues -- -0.50832 -0.48563 -0.46061 -0.45155 -0.43039 Alpha occ. eigenvalues -- -0.42227 -0.41541 -0.40199 -0.39694 -0.38640 Alpha occ. eigenvalues -- -0.36705 -0.35767 -0.34411 -0.34145 -0.25930 Alpha occ. eigenvalues -- -0.25613 -0.25053 -0.24532 -0.22999 Alpha virt. eigenvalues -- -0.01175 -0.00724 0.05123 0.06052 0.09373 Alpha virt. eigenvalues -- 0.10081 0.12518 0.13511 0.13707 0.15115 Alpha virt. eigenvalues -- 0.15666 0.16709 0.16918 0.18008 0.19722 Alpha virt. eigenvalues -- 0.20480 0.24281 0.25832 0.26863 0.30358 Alpha virt. eigenvalues -- 0.31736 0.33040 0.34262 0.35244 0.43479 Alpha virt. eigenvalues -- 0.45800 0.50695 0.51005 0.52425 0.53810 Alpha virt. eigenvalues -- 0.54907 0.55808 0.57641 0.58736 0.59142 Alpha virt. eigenvalues -- 0.59464 0.59776 0.61029 0.61165 0.61781 Alpha virt. eigenvalues -- 0.63712 0.64758 0.67151 0.68173 0.70092 Alpha virt. eigenvalues -- 0.70860 0.73328 0.74232 0.77939 0.78905 Alpha virt. eigenvalues -- 0.82323 0.82509 0.83566 0.83919 0.84199 Alpha virt. eigenvalues -- 0.84345 0.86057 0.86945 0.89257 0.90289 Alpha virt. eigenvalues -- 0.91564 0.92837 0.94264 0.95040 0.95314 Alpha virt. eigenvalues -- 0.98023 0.99405 1.00918 1.02543 1.07646 Alpha virt. eigenvalues -- 1.10223 1.10968 1.12409 1.13194 1.16424 Alpha virt. eigenvalues -- 1.17255 1.22342 1.25134 1.25739 1.32409 Alpha virt. eigenvalues -- 1.37452 1.38700 1.42324 1.44051 1.47505 Alpha virt. eigenvalues -- 1.47718 1.48745 1.49066 1.50064 1.51022 Alpha virt. eigenvalues -- 1.58397 1.61214 1.68074 1.72945 1.74323 Alpha virt. eigenvalues -- 1.76742 1.79506 1.81465 1.83179 1.84755 Alpha virt. eigenvalues -- 1.86346 1.86546 1.88782 1.89139 1.91989 Alpha virt. eigenvalues -- 1.94041 1.96169 1.97018 1.98005 2.01363 Alpha virt. eigenvalues -- 2.04416 2.05717 2.07997 2.10257 2.13281 Alpha virt. eigenvalues -- 2.13615 2.14981 2.15435 2.22247 2.22319 Alpha virt. eigenvalues -- 2.27504 2.29764 2.32052 2.33489 2.37659 Alpha virt. eigenvalues -- 2.38729 2.39280 2.48082 2.52273 2.57500 Alpha virt. eigenvalues -- 2.58379 2.62378 2.65056 2.66905 2.71998 Alpha virt. eigenvalues -- 2.73947 2.73959 2.75190 2.77892 2.84712 Alpha virt. eigenvalues -- 2.90150 2.93261 2.98118 3.04874 3.15320 Alpha virt. eigenvalues -- 3.40109 3.79738 3.94664 4.08449 4.11388 Alpha virt. eigenvalues -- 4.13436 4.21726 4.32556 4.33160 4.34420 Alpha virt. eigenvalues -- 4.42522 4.62201 4.69699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219168 0.346035 -0.041207 0.002315 0.002751 -0.004609 2 C 0.346035 5.483708 0.129318 -0.012387 -0.055907 -0.019212 3 N -0.041207 0.129318 7.010831 0.300263 0.190040 0.283531 4 H 0.002315 -0.012387 0.300263 0.309036 -0.005127 -0.014503 5 H 0.002751 -0.055907 0.190040 -0.005127 0.346389 -0.004000 6 H -0.004609 -0.019212 0.283531 -0.014503 -0.004000 0.325418 7 C -0.024892 0.234954 -0.029970 0.001315 -0.006695 0.002218 8 O 0.000906 -0.118246 0.002071 -0.000024 0.002502 -0.000051 9 O -0.001896 -0.125750 -0.059384 0.001002 0.112758 0.000661 10 H -0.033051 0.365116 -0.039089 -0.004187 0.004271 0.002090 11 C 0.323153 -0.047863 -0.005260 0.000093 -0.000174 0.005903 12 C -0.063439 -0.002791 -0.000310 0.000024 0.000002 0.000237 13 C 0.006213 0.000030 -0.000009 0.000000 0.000000 -0.000084 14 C 0.000296 0.000023 0.000011 0.000001 0.000000 -0.000046 15 C 0.006762 -0.000134 -0.000104 -0.000003 -0.000001 0.000256 16 C -0.052734 -0.003040 0.000063 -0.000040 0.000016 0.009789 17 H -0.009411 0.000157 -0.000205 0.000001 0.000009 0.001183 18 H -0.000168 0.000001 0.000000 0.000000 0.000000 -0.000005 19 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000171 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.008625 0.000646 0.000082 -0.000004 0.000002 -0.000006 22 H 0.351512 -0.038158 0.005018 -0.000131 -0.000199 0.000181 23 H 0.363808 -0.041864 -0.003891 0.000015 0.000864 0.001554 7 8 9 10 11 12 1 C -0.024892 0.000906 -0.001896 -0.033051 0.323153 -0.063439 2 C 0.234954 -0.118246 -0.125750 0.365116 -0.047863 -0.002791 3 N -0.029970 0.002071 -0.059384 -0.039089 -0.005260 -0.000310 4 H 0.001315 -0.000024 0.001002 -0.004187 0.000093 0.000024 5 H -0.006695 0.002502 0.112758 0.004271 -0.000174 0.000002 6 H 0.002218 -0.000051 0.000661 0.002090 0.005903 0.000237 7 C 4.283401 0.519312 0.449563 -0.018026 0.003120 0.000101 8 O 0.519312 8.267260 -0.072891 0.002069 0.000435 -0.000010 9 O 0.449563 -0.072891 8.330910 0.001731 -0.000113 0.000000 10 H -0.018026 0.002069 0.001731 0.516981 -0.006865 0.004217 11 C 0.003120 0.000435 -0.000113 -0.006865 4.712925 0.538308 12 C 0.000101 -0.000010 0.000000 0.004217 0.538308 4.978620 13 C 0.000000 0.000000 0.000000 -0.000111 -0.019147 0.526219 14 C 0.000000 0.000000 0.000000 -0.000001 -0.034462 -0.037233 15 C 0.000000 0.000000 0.000000 0.000008 -0.023835 -0.045571 16 C -0.000087 -0.000003 -0.000001 -0.000019 0.541890 -0.042252 17 H -0.000004 0.000001 -0.000001 0.000007 -0.044426 0.005857 18 H 0.000000 0.000000 0.000000 0.000000 0.003667 0.000737 19 H 0.000000 0.000000 0.000000 0.000000 0.000620 0.004609 20 H 0.000000 0.000000 0.000000 0.000004 0.003619 -0.038678 21 H -0.000039 0.000010 0.000000 0.001691 -0.045688 0.359789 22 H -0.001687 0.012188 0.000294 -0.002501 -0.021071 -0.004692 23 H -0.000623 -0.000036 0.001460 0.005173 -0.038159 0.004462 13 14 15 16 17 18 1 C 0.006213 0.000296 0.006762 -0.052734 -0.009411 -0.000168 2 C 0.000030 0.000023 -0.000134 -0.003040 0.000157 0.000001 3 N -0.000009 0.000011 -0.000104 0.000063 -0.000205 0.000000 4 H 0.000000 0.000001 -0.000003 -0.000040 0.000001 0.000000 5 H 0.000000 0.000000 -0.000001 0.000016 0.000009 0.000000 6 H -0.000084 -0.000046 0.000256 0.009789 0.001183 -0.000005 7 C 0.000000 0.000000 0.000000 -0.000087 -0.000004 0.000000 8 O 0.000000 0.000000 0.000000 -0.000003 0.000001 0.000000 9 O 0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000000 10 H -0.000111 -0.000001 0.000008 -0.000019 0.000007 0.000000 11 C -0.019147 -0.034462 -0.023835 0.541890 -0.044426 0.003667 12 C 0.526219 -0.037233 -0.045571 -0.042252 0.005857 0.000737 13 C 4.880558 0.541367 -0.027896 -0.046091 0.000293 0.004443 14 C 0.541367 4.872933 0.550336 -0.037772 0.004573 -0.041511 15 C -0.027896 0.550336 4.882768 0.516191 -0.041815 0.360440 16 C -0.046091 -0.037772 0.516191 4.996932 0.357471 -0.038206 17 H 0.000293 0.004573 -0.041815 0.357471 0.574539 -0.005112 18 H 0.004443 -0.041511 0.360440 -0.038206 -0.005112 0.570283 19 H -0.041796 0.362700 -0.041937 0.004661 -0.000165 -0.005226 20 H 0.360780 -0.041713 0.004455 0.000760 0.000016 -0.000172 21 H -0.042275 0.004656 0.000287 0.005755 -0.000160 0.000016 22 H -0.000005 0.000021 -0.000184 0.002675 0.000070 0.000002 23 H -0.000164 -0.000002 0.000228 -0.004259 0.006190 -0.000007 19 20 21 22 23 1 C 0.000006 -0.000171 -0.008625 0.351512 0.363808 2 C 0.000000 0.000000 0.000646 -0.038158 -0.041864 3 N 0.000000 0.000000 0.000082 0.005018 -0.003891 4 H 0.000000 0.000000 -0.000004 -0.000131 0.000015 5 H 0.000000 0.000000 0.000002 -0.000199 0.000864 6 H 0.000000 0.000000 -0.000006 0.000181 0.001554 7 C 0.000000 0.000000 -0.000039 -0.001687 -0.000623 8 O 0.000000 0.000000 0.000010 0.012188 -0.000036 9 O 0.000000 0.000000 0.000000 0.000294 0.001460 10 H 0.000000 0.000004 0.001691 -0.002501 0.005173 11 C 0.000620 0.003619 -0.045688 -0.021071 -0.038159 12 C 0.004609 -0.038678 0.359789 -0.004692 0.004462 13 C -0.041796 0.360780 -0.042275 -0.000005 -0.000164 14 C 0.362700 -0.041713 0.004656 0.000021 -0.000002 15 C -0.041937 0.004455 0.000287 -0.000184 0.000228 16 C 0.004661 0.000760 0.005755 0.002675 -0.004259 17 H -0.000165 0.000016 -0.000160 0.000070 0.006190 18 H -0.005226 -0.000172 0.000016 0.000002 -0.000007 19 H 0.572392 -0.005141 -0.000166 0.000000 0.000000 20 H -0.005141 0.570884 -0.005225 -0.000003 0.000003 21 H -0.000166 -0.005225 0.577257 0.003012 0.000022 22 H 0.000000 -0.000003 0.003012 0.529948 -0.025912 23 H 0.000000 0.000003 0.000022 -0.025912 0.558027 Mulliken charges: 1 1 C -0.382725 2 C -0.094636 3 N -0.741800 4 H 0.422341 5 H 0.412497 6 H 0.409496 7 C 0.588038 8 O -0.615493 9 O -0.638342 10 H 0.200491 11 C 0.153328 12 C -0.188205 13 C -0.142325 14 C -0.144177 15 C -0.140250 16 C -0.211701 17 H 0.150930 18 H 0.150818 19 H 0.149443 20 H 0.150581 21 H 0.148961 22 H 0.189620 23 H 0.173109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019996 2 C 0.105855 3 N 0.502535 7 C 0.588038 8 O -0.615493 9 O -0.638342 11 C 0.153328 12 C -0.039244 13 C 0.008256 14 C 0.005266 15 C 0.010567 16 C -0.060771 APT charges: 1 1 C 0.149198 2 C 0.176434 3 N -0.542365 4 H 0.266445 5 H 0.495101 6 H 0.302931 7 C 1.437254 8 O -1.078684 9 O -1.141878 10 H 0.001128 11 C 0.054844 12 C -0.070514 13 C 0.005487 14 C -0.044676 15 C 0.007733 16 C -0.092819 17 H 0.023374 18 H 0.018263 19 H 0.020592 20 H 0.017379 21 H 0.023764 22 H 0.007589 23 H -0.036581 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120207 2 C 0.177562 3 N 0.522111 7 C 1.437254 8 O -1.078684 9 O -1.141878 11 C 0.054844 12 C -0.046750 13 C 0.022866 14 C -0.024084 15 C 0.025996 16 C -0.069445 Electronic spatial extent (au): = 2612.1184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.7585 Y= 4.9546 Z= -4.5622 Tot= 11.8571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.0028 YY= -65.4345 ZZ= -63.8612 XY= -6.6658 XZ= 6.3219 YZ= 1.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9033 YY= 13.6650 ZZ= 15.2383 XY= -6.6658 XZ= 6.3219 YZ= 1.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 178.0593 YYY= 20.8872 ZZZ= -16.8472 XYY= 12.3360 XXY= 20.8564 XXZ= -28.1055 XZZ= -17.9178 YZZ= 10.0897 YYZ= -10.8593 XYZ= 5.4133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3178.8650 YYYY= -411.8875 ZZZZ= -219.8250 XXXY= -13.0151 XXXZ= 15.7510 YYYX= -31.1818 YYYZ= -1.6230 ZZZX= 15.7818 ZZZY= -18.1287 XXYY= -566.2440 XXZZ= -492.7643 YYZZ= -98.2268 XXYZ= 40.1889 YYXZ= 16.5511 ZZXY= -13.9161 N-N= 6.675492228458D+02 E-N=-2.626759421332D+03 KE= 5.495792936581D+02 Exact polarizability: 165.370 9.360 134.173 -17.009 18.910 88.099 Approx polarizability: 184.796 10.625 172.769 -21.296 24.002 107.760 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -9.5325 0.0010 0.0011 0.0015 4.2657 15.2705 Low frequencies --- 33.6640 47.4668 74.7685 Diagonal vibrational polarizability: 122.2409651 252.3411743 135.9881142 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 -- 32.5936 47.4258 73.9384 Red. masses -- 5.0017 4.7108 4.0476 Frc consts -- 0.0031 0.0062 0.0130 IR Inten -- 0.4653 26.6574 17.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.01 0.17 0.00 0.01 -0.11 0.10 2 6 0.00 0.01 0.04 0.00 0.15 0.01 0.05 0.03 0.09 3 7 -0.02 -0.01 -0.02 -0.14 0.20 0.10 0.12 0.07 0.20 4 1 0.28 -0.05 0.03 -0.09 0.29 0.11 0.37 0.14 0.24 5 1 -0.13 -0.12 -0.30 -0.21 0.06 0.07 0.06 0.01 0.00 6 1 -0.23 0.13 0.16 -0.25 0.28 0.18 -0.01 0.09 0.41 7 6 -0.01 -0.01 0.01 0.00 -0.06 -0.03 0.02 0.02 -0.05 8 8 0.06 0.07 0.24 0.13 -0.13 -0.09 0.00 0.03 -0.03 9 8 -0.10 -0.11 -0.28 -0.13 -0.14 -0.02 -0.01 -0.02 -0.20 10 1 0.00 -0.01 0.06 0.09 0.22 -0.04 0.08 0.10 0.03 11 6 0.01 0.03 0.00 0.02 0.08 -0.01 0.00 -0.08 0.10 12 6 -0.05 0.09 -0.14 -0.04 -0.01 0.07 0.01 -0.09 0.11 13 6 -0.05 0.07 -0.15 -0.02 -0.13 0.08 -0.03 -0.01 -0.01 14 6 0.02 -0.02 0.00 0.04 -0.15 0.01 -0.08 0.08 -0.15 15 6 0.08 -0.09 0.14 0.10 -0.05 -0.06 -0.09 0.07 -0.15 16 6 0.08 -0.07 0.14 0.08 0.06 -0.07 -0.04 -0.02 -0.01 17 1 0.12 -0.12 0.23 0.13 0.13 -0.12 -0.04 -0.02 0.00 18 1 0.13 -0.17 0.25 0.15 -0.07 -0.11 -0.12 0.13 -0.24 19 1 0.02 -0.04 -0.01 0.06 -0.23 0.02 -0.12 0.14 -0.26 20 1 -0.10 0.13 -0.26 -0.07 -0.20 0.14 -0.02 -0.01 -0.01 21 1 -0.10 0.16 -0.25 -0.09 0.00 0.12 0.05 -0.14 0.20 22 1 0.01 0.06 0.07 -0.02 0.19 0.04 -0.02 -0.14 0.00 23 1 0.03 0.07 0.01 0.04 0.20 -0.02 0.01 -0.18 0.16 4 5 6 A A A Frequencies -- 96.4459 185.4916 242.0724 Red. masses -- 4.1132 7.2495 4.1969 Frc consts -- 0.0225 0.1470 0.1449 IR Inten -- 1.5268 20.3965 12.3991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.16 -0.09 0.00 -0.09 -0.01 -0.04 0.03 2 6 -0.06 0.04 -0.08 0.08 0.08 -0.20 0.03 -0.06 0.04 3 7 -0.08 0.10 0.05 0.06 0.10 -0.14 0.17 -0.04 0.13 4 1 0.05 0.20 0.07 -0.06 0.14 -0.16 0.25 0.02 0.14 5 1 -0.12 0.03 -0.01 0.12 0.14 -0.03 0.21 0.04 0.08 6 1 -0.16 0.11 0.19 0.14 0.05 -0.20 0.20 -0.13 0.22 7 6 -0.03 0.04 0.04 0.18 0.01 -0.03 0.05 -0.03 0.00 8 8 0.03 0.08 0.18 0.41 0.00 0.13 0.05 -0.02 0.02 9 8 -0.08 0.00 -0.03 0.09 -0.03 0.09 0.07 -0.02 -0.02 10 1 -0.15 0.13 -0.18 0.12 0.10 -0.21 0.05 -0.04 0.03 11 6 0.01 -0.08 -0.14 -0.10 -0.06 0.08 -0.08 0.11 -0.11 12 6 0.13 -0.08 -0.04 -0.12 -0.07 0.07 -0.14 0.12 -0.16 13 6 0.16 -0.03 0.10 -0.15 -0.02 0.00 -0.09 -0.02 0.01 14 6 0.07 0.02 0.12 -0.18 0.02 -0.03 -0.02 -0.12 0.17 15 6 -0.05 0.03 0.01 -0.16 -0.02 0.04 -0.05 0.01 -0.02 16 6 -0.08 -0.03 -0.12 -0.13 -0.06 0.10 -0.10 0.14 -0.17 17 1 -0.16 -0.03 -0.17 -0.15 -0.08 0.11 -0.10 0.18 -0.22 18 1 -0.13 0.07 0.03 -0.16 -0.01 0.02 -0.01 -0.02 0.00 19 1 0.10 0.05 0.23 -0.21 0.07 -0.11 0.05 -0.27 0.39 20 1 0.26 -0.04 0.19 -0.14 0.01 -0.03 -0.09 -0.06 0.06 21 1 0.20 -0.12 -0.05 -0.12 -0.07 0.09 -0.20 0.18 -0.21 22 1 0.02 -0.20 -0.32 -0.23 0.01 -0.17 0.13 -0.08 0.01 23 1 0.03 -0.28 -0.04 -0.18 -0.01 -0.11 -0.04 -0.09 0.06 7 8 9 A A A Frequencies -- 292.6971 335.9099 358.6657 Red. masses -- 1.1492 3.5895 2.8672 Frc consts -- 0.0580 0.2386 0.2173 IR Inten -- 3.4627 32.6328 55.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.10 0.12 0.02 0.13 0.06 2 6 0.00 -0.01 -0.01 -0.03 0.10 0.17 0.08 -0.01 0.03 3 7 -0.01 -0.02 -0.04 0.12 -0.01 -0.08 -0.14 0.02 0.06 4 1 0.58 -0.02 0.06 0.20 -0.24 -0.07 -0.27 0.08 0.04 5 1 -0.20 -0.22 -0.46 0.22 0.19 -0.28 -0.27 -0.21 0.22 6 1 -0.42 0.21 0.36 0.14 0.01 -0.16 -0.18 0.11 0.00 7 6 0.01 0.00 0.01 -0.04 0.09 0.06 0.09 -0.05 -0.01 8 8 0.00 -0.01 -0.03 0.11 -0.04 -0.08 -0.05 0.02 0.01 9 8 0.04 0.02 0.06 -0.17 -0.01 0.03 0.18 0.02 -0.06 10 1 -0.01 -0.01 -0.01 -0.08 -0.01 0.25 0.18 -0.01 0.05 11 6 0.00 0.00 0.00 -0.01 -0.12 -0.06 0.00 -0.09 -0.04 12 6 -0.01 0.00 0.00 0.04 -0.07 -0.10 0.00 -0.07 -0.08 13 6 -0.01 0.00 0.01 0.07 0.01 -0.01 0.02 0.01 -0.02 14 6 -0.01 0.00 0.00 0.01 0.03 0.06 -0.03 0.02 0.05 15 6 -0.01 0.00 0.00 -0.08 0.01 0.00 -0.09 0.01 0.01 16 6 -0.01 0.00 0.00 -0.07 -0.09 -0.06 -0.07 -0.07 -0.05 17 1 -0.01 0.00 0.00 -0.14 -0.13 -0.07 -0.15 -0.10 -0.07 18 1 -0.01 0.00 -0.01 -0.15 0.05 0.02 -0.14 0.04 0.02 19 1 -0.01 0.00 0.00 0.02 0.06 0.12 -0.02 0.04 0.11 20 1 0.00 -0.01 0.01 0.14 0.06 -0.01 0.08 0.05 -0.02 21 1 -0.01 0.00 0.01 0.10 -0.09 -0.17 0.04 -0.07 -0.14 22 1 0.00 0.01 0.01 -0.13 0.19 0.26 -0.12 0.27 0.36 23 1 -0.01 0.02 -0.02 0.24 0.25 0.06 0.15 0.40 -0.13 10 11 12 A A A Frequencies -- 395.8289 419.7698 497.4182 Red. masses -- 2.3619 2.9995 3.4880 Frc consts -- 0.2180 0.3114 0.5085 IR Inten -- 24.1819 0.5220 16.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 -0.09 0.00 0.02 0.00 -0.11 -0.02 0.05 2 6 -0.04 -0.07 -0.12 0.00 0.00 0.00 0.01 -0.01 -0.10 3 7 0.14 0.00 0.09 0.02 0.00 0.01 0.01 0.04 -0.03 4 1 0.26 0.19 0.10 0.04 0.01 0.02 0.05 0.12 -0.03 5 1 0.21 0.12 0.05 0.02 0.01 0.00 0.02 0.04 -0.02 6 1 0.17 -0.18 0.28 0.01 -0.01 0.03 0.00 0.01 0.04 7 6 -0.06 -0.05 -0.03 0.00 0.00 0.00 -0.04 -0.03 -0.06 8 8 -0.06 -0.02 0.06 0.00 0.00 0.00 -0.03 0.01 0.04 9 8 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 -0.01 0.04 10 1 -0.01 -0.03 -0.15 0.01 0.00 0.00 0.09 0.03 -0.12 11 6 -0.02 0.01 -0.06 0.00 -0.01 -0.01 0.01 -0.14 0.26 12 6 0.02 -0.02 0.01 0.06 -0.11 0.17 0.02 0.05 0.00 13 6 0.03 -0.01 0.04 -0.05 0.10 -0.18 0.01 0.10 -0.10 14 6 0.00 0.04 -0.05 0.00 0.00 0.01 0.15 -0.08 0.14 15 6 0.01 0.00 0.01 0.05 -0.10 0.17 0.01 0.04 -0.14 16 6 0.02 -0.04 0.03 -0.06 0.10 -0.19 0.02 -0.02 -0.04 17 1 0.03 -0.08 0.08 -0.13 0.20 -0.37 0.03 0.14 -0.23 18 1 -0.01 0.00 0.03 0.11 -0.21 0.39 -0.10 0.19 -0.34 19 1 -0.02 0.09 -0.12 0.01 0.00 0.03 0.18 -0.14 0.23 20 1 0.05 -0.02 0.08 -0.10 0.21 -0.37 -0.12 0.20 -0.34 21 1 0.04 -0.04 0.01 0.13 -0.23 0.38 0.01 0.15 -0.25 22 1 -0.12 0.30 0.28 0.00 0.03 0.04 -0.29 0.04 0.10 23 1 -0.03 0.45 -0.35 0.00 0.05 -0.03 -0.18 0.08 -0.06 13 14 15 A A A Frequencies -- 520.5151 586.7807 634.5172 Red. masses -- 5.5174 4.6711 6.2993 Frc consts -- 0.8807 0.9476 1.4943 IR Inten -- 46.9908 1.5222 0.1062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.04 0.22 0.02 -0.14 0.00 0.04 0.01 2 6 -0.14 -0.15 -0.01 0.04 -0.09 -0.06 0.01 0.00 0.01 3 7 -0.14 -0.21 0.17 -0.03 -0.10 0.07 0.00 0.00 0.01 4 1 -0.11 -0.06 0.17 -0.04 0.06 0.07 0.00 0.00 0.00 5 1 -0.18 -0.23 0.21 -0.04 -0.11 0.12 0.00 0.00 0.01 6 1 -0.15 -0.27 0.27 -0.05 -0.13 0.14 0.00 0.01 0.00 7 6 0.01 0.13 -0.09 -0.02 0.09 0.02 0.00 0.00 0.01 8 8 0.29 0.07 -0.09 0.05 0.05 -0.05 0.00 0.00 0.00 9 8 -0.05 0.15 -0.03 -0.14 0.03 0.00 -0.01 0.00 0.00 10 1 -0.23 -0.22 0.03 -0.17 -0.10 -0.11 0.01 -0.01 0.02 11 6 -0.09 0.01 0.00 0.22 -0.03 0.06 0.01 0.12 0.07 12 6 0.02 0.05 0.02 -0.01 -0.11 0.00 0.24 0.20 0.04 13 6 0.05 0.04 0.03 -0.08 -0.06 -0.10 0.24 -0.19 -0.18 14 6 0.12 0.02 -0.05 -0.18 -0.07 0.14 -0.01 -0.12 -0.06 15 6 0.06 -0.04 -0.02 -0.04 0.14 0.00 -0.26 -0.23 -0.05 16 6 0.03 -0.04 -0.03 0.03 0.10 0.11 -0.22 0.15 0.16 17 1 0.11 0.00 -0.01 -0.14 0.08 -0.01 -0.09 0.24 0.15 18 1 0.01 -0.03 0.03 0.05 0.18 -0.25 -0.13 -0.28 -0.14 19 1 0.11 0.03 -0.07 -0.18 -0.09 0.13 0.00 0.26 0.13 20 1 -0.01 -0.01 0.05 0.00 0.12 -0.27 0.10 -0.26 -0.20 21 1 0.10 0.02 0.00 -0.20 0.03 -0.05 0.10 0.26 0.10 22 1 -0.11 0.06 0.28 0.23 0.11 0.11 0.00 0.07 0.09 23 1 -0.17 0.16 -0.12 0.21 0.18 -0.29 -0.01 0.10 -0.05 16 17 18 A A A Frequencies -- 668.9234 719.7128 753.9673 Red. masses -- 4.6117 1.9667 6.5657 Frc consts -- 1.2158 0.6002 2.1991 IR Inten -- 15.8648 32.4443 13.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.19 0.00 -0.01 -0.02 0.07 -0.01 -0.12 2 6 -0.20 0.07 0.07 0.00 0.00 -0.01 0.23 -0.03 -0.07 3 7 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.07 0.03 4 1 0.07 -0.09 0.02 0.00 0.01 0.00 -0.11 0.07 0.00 5 1 0.07 0.16 -0.05 0.00 0.00 0.01 -0.07 -0.23 0.13 6 1 0.11 -0.14 0.03 0.00 0.00 0.00 -0.06 0.07 -0.01 7 6 0.04 0.03 0.31 0.01 0.02 0.05 0.25 0.15 0.28 8 8 0.01 -0.16 -0.04 0.00 -0.01 -0.01 -0.10 0.15 -0.12 9 8 0.17 0.03 -0.15 0.00 -0.01 -0.01 -0.15 -0.18 0.01 10 1 -0.62 0.02 0.01 -0.08 0.00 -0.03 -0.09 -0.07 -0.12 11 6 -0.02 0.00 0.01 0.04 -0.06 0.11 -0.09 -0.02 0.04 12 6 0.01 -0.01 0.08 -0.02 0.04 -0.07 -0.06 0.12 0.07 13 6 -0.02 0.04 -0.04 0.04 -0.07 0.12 -0.07 0.13 0.07 14 6 0.04 -0.04 0.07 -0.03 0.04 -0.07 0.13 0.02 -0.06 15 6 -0.01 0.02 -0.06 0.05 -0.06 0.13 -0.07 -0.12 -0.07 16 6 0.02 -0.03 0.06 -0.02 0.05 -0.08 -0.06 -0.10 -0.05 17 1 0.01 0.04 -0.04 -0.13 0.25 -0.41 0.07 -0.11 0.05 18 1 -0.07 0.13 -0.23 -0.03 0.08 -0.13 -0.17 -0.15 0.19 19 1 0.02 -0.01 -0.02 -0.16 0.26 -0.48 0.19 -0.10 0.14 20 1 -0.11 0.13 -0.23 -0.05 0.08 -0.15 -0.20 -0.07 0.24 21 1 -0.03 0.06 -0.04 -0.14 0.25 -0.44 0.06 0.03 0.13 22 1 -0.08 0.06 -0.17 -0.06 0.02 0.03 -0.03 0.07 0.02 23 1 -0.04 0.04 -0.17 -0.02 0.02 -0.05 -0.01 0.14 -0.28 19 20 21 A A A Frequencies -- 767.9302 830.3449 848.6167 Red. masses -- 1.7888 4.6750 2.9147 Frc consts -- 0.6215 1.8991 1.2367 IR Inten -- 41.9564 47.5632 2.9151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.25 0.07 0.00 0.05 0.16 -0.14 2 6 0.03 0.02 0.03 -0.04 0.12 0.01 0.04 0.17 0.02 3 7 0.01 -0.03 0.02 -0.02 -0.11 0.06 -0.01 -0.16 0.09 4 1 -0.01 -0.08 0.02 0.06 -0.23 0.07 0.04 -0.28 0.10 5 1 -0.01 -0.04 0.00 0.02 0.03 -0.04 0.00 -0.06 -0.01 6 1 -0.01 0.02 -0.02 0.05 -0.18 0.05 0.01 -0.15 0.04 7 6 0.01 -0.01 -0.07 0.22 0.02 -0.01 -0.08 -0.05 -0.09 8 8 -0.01 0.04 0.01 -0.06 0.15 -0.05 0.01 -0.03 0.04 9 8 -0.02 -0.02 0.03 0.00 -0.18 0.05 0.01 0.04 0.01 10 1 0.15 0.01 0.07 0.00 0.03 0.11 0.20 0.10 0.13 11 6 -0.06 0.07 -0.13 -0.01 0.01 -0.01 0.04 -0.06 0.10 12 6 0.01 -0.02 0.08 0.04 -0.11 -0.07 -0.02 0.02 0.01 13 6 -0.01 0.03 0.02 0.09 -0.11 -0.10 -0.02 0.04 0.03 14 6 0.06 -0.04 0.08 -0.08 -0.01 0.03 0.01 0.04 -0.06 15 6 -0.02 -0.04 -0.01 0.09 0.13 0.04 -0.05 -0.05 -0.02 16 6 0.00 -0.08 0.05 0.05 0.08 0.04 -0.02 -0.04 -0.03 17 1 -0.04 0.04 -0.14 0.01 0.07 0.03 -0.04 0.01 -0.11 18 1 -0.22 0.24 -0.42 0.23 0.08 -0.05 -0.05 -0.13 0.19 19 1 -0.10 0.24 -0.41 -0.08 0.01 0.02 0.10 -0.12 0.25 20 1 -0.19 0.25 -0.41 0.26 -0.02 -0.09 -0.02 -0.06 0.16 21 1 -0.02 0.07 -0.11 0.03 -0.11 -0.04 -0.04 0.09 -0.12 22 1 0.15 -0.04 -0.14 -0.38 -0.03 -0.33 -0.01 0.00 -0.60 23 1 0.04 -0.09 0.11 -0.33 -0.14 0.16 0.06 -0.21 0.18 22 23 24 A A A Frequencies -- 868.8592 902.3373 937.3806 Red. masses -- 1.2514 3.3908 1.4417 Frc consts -- 0.5566 1.6266 0.7464 IR Inten -- 1.2389 120.7000 8.8592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.12 0.04 0.03 0.03 0.00 -0.01 2 6 -0.01 0.00 0.00 0.24 0.01 -0.09 -0.03 0.04 -0.01 3 7 0.00 0.00 0.00 0.06 -0.06 0.01 -0.02 -0.02 0.01 4 1 0.00 0.00 0.00 -0.15 0.15 -0.03 0.04 -0.04 0.01 5 1 0.00 0.02 -0.01 -0.12 -0.38 0.18 0.02 0.07 -0.03 6 1 0.01 -0.02 0.01 -0.12 0.20 -0.02 0.03 -0.12 0.04 7 6 0.01 0.00 -0.01 -0.12 0.03 0.19 0.01 -0.01 -0.02 8 8 0.00 0.01 0.00 0.01 -0.12 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.06 0.13 -0.06 0.01 -0.01 0.00 10 1 -0.02 0.00 0.00 0.38 -0.03 -0.02 -0.05 0.03 -0.01 11 6 0.00 0.00 -0.01 -0.05 0.03 -0.03 0.03 -0.03 0.05 12 6 0.02 -0.03 0.07 0.01 -0.04 -0.04 -0.03 0.05 -0.07 13 6 0.02 -0.03 0.06 0.05 -0.06 -0.03 -0.01 0.01 0.01 14 6 0.00 0.00 0.00 -0.01 -0.02 0.05 0.03 -0.05 0.08 15 6 -0.02 0.04 -0.06 0.03 0.05 0.01 -0.01 -0.01 0.00 16 6 -0.02 0.03 -0.05 0.01 0.03 -0.01 -0.03 0.05 -0.08 17 1 0.12 -0.25 0.40 0.06 -0.10 0.20 0.14 -0.29 0.47 18 1 0.13 -0.24 0.41 0.08 0.03 0.01 -0.01 0.00 -0.01 19 1 0.01 -0.01 0.01 -0.08 0.13 -0.18 -0.15 0.27 -0.49 20 1 -0.13 0.23 -0.41 0.08 0.06 -0.16 -0.04 0.01 -0.01 21 1 -0.13 0.24 -0.43 0.05 -0.11 0.06 0.13 -0.23 0.44 22 1 0.01 0.00 0.02 -0.20 -0.04 -0.23 -0.06 0.02 -0.02 23 1 0.01 0.01 0.00 -0.28 -0.10 0.11 0.07 0.02 -0.02 25 26 27 A A A Frequencies -- 960.0543 980.2159 1006.4450 Red. masses -- 1.6171 1.3506 1.2616 Frc consts -- 0.8782 0.7645 0.7529 IR Inten -- 19.5666 0.0345 0.3580 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 -0.06 -0.07 -0.07 0.01 0.01 0.00 0.00 0.02 -0.01 3 7 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.08 0.50 -0.05 -0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.06 0.08 0.12 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.03 -0.33 0.30 0.00 0.00 0.00 0.01 -0.03 0.01 7 6 0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.21 0.08 0.00 0.01 -0.01 0.00 0.02 -0.01 11 6 0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 -0.04 -0.02 0.02 -0.04 0.08 -0.01 0.01 -0.03 13 6 0.01 0.00 0.00 -0.03 0.04 -0.08 0.02 -0.04 0.07 14 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 -0.08 15 6 -0.03 -0.03 0.00 0.03 -0.04 0.07 0.02 -0.04 0.06 16 6 0.00 -0.03 -0.02 -0.03 0.04 -0.07 -0.01 0.02 -0.02 17 1 0.01 -0.04 0.00 0.11 -0.25 0.40 0.06 -0.13 0.23 18 1 -0.09 0.01 -0.01 -0.12 0.24 -0.42 -0.13 0.24 -0.42 19 1 0.01 0.06 0.06 0.01 -0.02 0.01 0.16 -0.27 0.46 20 1 0.06 0.02 0.01 0.12 -0.24 0.42 -0.15 0.24 -0.43 21 1 -0.01 -0.03 -0.04 -0.12 0.23 -0.41 0.07 -0.13 0.24 22 1 0.27 -0.08 -0.30 -0.02 0.00 0.02 -0.03 0.00 0.01 23 1 -0.10 -0.25 0.38 0.01 0.01 -0.01 0.02 0.02 -0.01 28 29 30 A A A Frequencies -- 1015.5205 1051.9708 1058.1145 Red. masses -- 6.1433 2.9609 2.2838 Frc consts -- 3.7327 1.9305 1.5065 IR Inten -- 0.8199 27.8423 2.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 -0.11 0.16 -0.05 0.03 -0.04 2 6 0.01 -0.01 0.02 0.00 0.23 -0.19 0.00 -0.07 0.05 3 7 0.00 0.01 0.00 -0.05 -0.11 -0.01 0.02 0.03 0.00 4 1 0.00 -0.05 0.00 0.12 0.10 0.01 -0.04 -0.06 0.00 5 1 0.00 0.00 -0.02 0.04 0.12 0.02 -0.02 -0.04 -0.01 6 1 0.00 0.03 -0.03 0.08 -0.45 0.20 -0.02 0.15 -0.07 7 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 -0.02 0.24 -0.19 0.04 -0.06 0.06 11 6 0.03 0.01 -0.01 -0.01 0.02 -0.08 0.03 0.00 0.01 12 6 -0.18 -0.33 -0.12 0.04 -0.01 0.01 0.05 -0.04 -0.05 13 6 -0.03 0.06 0.03 -0.02 0.08 0.04 -0.01 0.16 0.09 14 6 0.36 0.04 -0.09 -0.05 -0.02 0.00 -0.14 -0.02 0.04 15 6 -0.03 -0.06 -0.04 -0.01 -0.05 -0.04 -0.03 -0.16 -0.08 16 6 -0.17 0.28 0.23 0.02 0.03 0.06 0.05 0.06 0.00 17 1 -0.13 0.36 0.19 0.05 0.21 -0.14 0.34 0.16 0.09 18 1 0.04 -0.09 0.00 0.16 -0.14 -0.08 0.26 -0.28 -0.28 19 1 0.36 0.06 -0.13 -0.06 -0.07 -0.03 -0.16 -0.02 0.05 20 1 0.03 0.05 0.07 0.05 0.11 0.07 0.32 0.37 0.10 21 1 -0.14 -0.35 -0.20 0.11 0.01 -0.16 0.33 -0.17 -0.16 22 1 0.02 0.01 0.01 -0.25 0.01 0.28 0.00 0.00 -0.08 23 1 -0.05 0.00 -0.04 0.32 0.12 0.04 -0.14 -0.03 -0.02 31 32 33 A A A Frequencies -- 1092.6908 1115.8527 1151.0658 Red. masses -- 1.4302 1.4656 1.3833 Frc consts -- 1.0061 1.0752 1.0799 IR Inten -- 26.3504 77.0130 60.0985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.00 0.03 0.00 -0.01 -0.05 -0.07 2 6 -0.01 0.02 0.07 0.03 -0.08 -0.02 0.06 -0.04 0.08 3 7 0.04 -0.01 -0.05 -0.08 0.04 0.03 -0.07 0.02 -0.03 4 1 -0.09 0.48 -0.09 0.19 -0.29 0.08 0.16 0.14 0.00 5 1 -0.04 -0.23 0.23 0.10 0.37 -0.22 0.10 0.27 -0.04 6 1 -0.09 -0.02 0.18 0.14 -0.19 -0.04 0.10 -0.35 0.16 7 6 0.00 -0.02 -0.03 0.01 0.03 0.04 0.00 0.01 0.01 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 10 1 -0.07 -0.23 0.28 0.41 0.07 -0.06 0.40 -0.10 0.21 11 6 -0.01 -0.05 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 -0.02 12 6 0.05 0.04 0.01 0.07 0.03 -0.01 -0.05 0.00 0.02 13 6 -0.03 0.03 0.03 -0.03 0.02 0.02 0.02 -0.01 -0.01 14 6 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.02 0.01 15 6 0.04 0.04 0.01 0.04 0.04 0.01 -0.02 -0.01 0.00 16 6 -0.05 0.04 0.04 -0.07 0.01 0.03 0.05 0.01 -0.01 17 1 -0.21 -0.03 0.02 -0.29 -0.11 0.01 0.26 0.15 -0.01 18 1 0.18 -0.01 -0.06 0.15 -0.01 -0.04 -0.08 0.01 0.03 19 1 -0.01 -0.29 -0.16 -0.01 -0.31 -0.17 0.01 0.22 0.12 20 1 -0.17 -0.05 0.02 -0.17 -0.06 0.02 0.06 0.01 -0.01 21 1 0.20 -0.02 -0.06 0.28 -0.06 -0.13 -0.22 0.08 0.09 22 1 -0.30 0.04 -0.09 0.05 -0.01 -0.07 -0.42 0.04 -0.06 23 1 0.26 0.01 0.03 -0.06 -0.03 0.04 0.23 0.05 -0.08 34 35 36 A A A Frequencies -- 1188.7921 1213.2138 1229.2573 Red. masses -- 1.0967 1.1872 2.3768 Frc consts -- 0.9132 1.0296 2.1160 IR Inten -- 0.2823 1.6298 0.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 0.00 0.07 2 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.03 -0.02 3 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 4 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.06 0.01 5 1 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 -0.02 -0.03 6 1 0.00 0.00 0.00 0.01 -0.04 0.02 -0.02 0.10 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.01 11 6 -0.01 -0.01 0.00 -0.04 0.00 0.01 0.28 0.02 -0.10 12 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.02 0.02 0.01 13 6 -0.03 -0.02 0.00 0.05 0.02 -0.01 -0.05 0.05 0.05 14 6 0.00 0.05 0.03 0.01 0.00 0.00 0.02 0.00 -0.01 15 6 0.04 -0.01 -0.02 0.05 -0.01 -0.02 -0.07 -0.06 -0.01 16 6 -0.01 -0.01 0.00 -0.06 -0.03 0.00 0.03 0.00 -0.01 17 1 -0.14 -0.08 -0.01 -0.38 -0.22 -0.02 -0.42 -0.27 -0.05 18 1 0.42 -0.18 -0.23 0.43 -0.17 -0.23 -0.11 -0.05 0.01 19 1 0.02 0.58 0.32 0.01 -0.01 -0.01 0.02 0.04 0.01 20 1 -0.40 -0.25 -0.01 0.47 0.27 0.00 -0.21 -0.03 0.05 21 1 0.14 -0.06 -0.08 -0.39 0.16 0.21 -0.37 0.20 0.22 22 1 0.01 0.00 0.00 0.06 0.00 0.02 -0.49 0.01 -0.12 23 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.23 -0.03 0.05 37 38 39 A A A Frequencies -- 1245.6922 1278.7427 1336.8641 Red. masses -- 1.5875 1.3579 1.9139 Frc consts -- 1.4514 1.3082 2.0153 IR Inten -- 17.5785 8.7834 202.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.07 -0.04 -0.06 -0.10 0.00 -0.03 2 6 0.15 0.05 0.09 -0.06 0.07 0.05 0.02 0.04 -0.05 3 7 -0.06 0.00 -0.04 0.02 -0.04 -0.04 0.00 0.08 0.00 4 1 0.15 0.14 -0.01 -0.07 0.24 -0.06 0.17 -0.33 0.04 5 1 0.04 0.15 0.04 0.02 -0.05 0.09 -0.24 -0.24 0.11 6 1 0.10 -0.34 0.14 -0.07 -0.05 0.12 0.23 -0.23 0.00 7 6 0.00 -0.02 -0.05 0.00 0.00 0.03 0.14 -0.05 -0.02 8 8 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.03 -0.06 0.03 9 8 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.08 0.09 -0.01 10 1 -0.51 -0.03 0.00 0.61 0.23 0.08 -0.08 -0.38 0.31 11 6 0.02 0.06 0.01 0.06 0.02 0.03 0.03 -0.06 -0.02 12 6 0.03 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 13 6 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 0.03 0.01 14 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 15 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.02 16 6 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 17 1 -0.12 -0.08 -0.03 -0.11 -0.09 0.00 0.04 0.03 0.01 18 1 -0.07 0.02 0.04 -0.06 0.01 0.03 0.05 -0.02 -0.03 19 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.10 -0.05 0.01 21 1 0.10 -0.05 -0.05 0.01 -0.01 0.00 -0.10 0.04 0.07 22 1 0.12 -0.02 0.08 0.51 -0.03 0.33 0.43 -0.03 0.18 23 1 -0.59 0.06 -0.25 -0.15 0.03 -0.14 0.22 -0.03 0.10 40 41 42 A A A Frequencies -- 1350.0035 1363.6177 1374.3907 Red. masses -- 3.2522 2.5524 1.4383 Frc consts -- 3.4922 2.7963 1.6008 IR Inten -- 82.2866 77.7564 41.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.00 0.11 0.00 0.02 0.03 0.03 0.02 2 6 -0.12 0.01 -0.02 -0.08 -0.01 0.05 -0.03 -0.02 0.05 3 7 0.03 0.04 0.01 0.02 -0.02 -0.02 0.01 -0.02 -0.02 4 1 0.00 -0.18 0.01 -0.04 0.07 -0.03 -0.03 0.07 -0.03 5 1 -0.16 -0.24 0.07 -0.01 -0.07 0.06 0.00 -0.05 0.05 6 1 0.08 0.00 -0.01 -0.03 0.00 0.04 -0.02 -0.03 0.04 7 6 0.15 -0.03 -0.01 0.14 -0.03 -0.03 0.08 -0.02 -0.02 8 8 -0.03 -0.05 0.02 -0.03 -0.05 0.02 -0.02 -0.03 0.01 9 8 -0.07 0.08 -0.01 -0.06 0.07 -0.01 -0.04 0.04 0.00 10 1 0.30 -0.17 0.24 0.18 0.29 -0.16 0.06 0.36 -0.27 11 6 -0.01 0.19 0.10 -0.04 -0.05 -0.03 -0.01 -0.06 -0.03 12 6 0.09 -0.05 -0.05 -0.13 0.04 0.06 0.06 -0.01 -0.02 13 6 -0.12 -0.09 -0.01 0.09 0.04 -0.01 0.01 0.01 0.00 14 6 0.00 0.10 0.06 0.00 -0.12 -0.07 0.00 0.06 0.03 15 6 0.12 -0.06 -0.07 -0.07 0.04 0.04 -0.01 0.01 0.01 16 6 -0.10 -0.07 -0.01 0.11 0.06 0.00 -0.06 -0.03 0.00 17 1 -0.12 -0.08 -0.03 -0.29 -0.18 -0.03 0.41 0.25 0.03 18 1 -0.21 0.08 0.12 -0.03 0.02 0.02 0.25 -0.09 -0.14 19 1 0.00 -0.03 -0.02 0.01 0.22 0.12 -0.01 -0.24 -0.13 20 1 0.27 0.15 0.00 0.11 0.04 -0.01 -0.25 -0.15 0.00 21 1 0.12 -0.05 -0.09 0.32 -0.15 -0.19 -0.36 0.17 0.20 22 1 -0.48 0.03 -0.15 -0.24 0.01 -0.17 -0.03 0.00 -0.08 23 1 -0.05 0.09 -0.17 -0.46 0.04 -0.20 -0.24 -0.01 -0.04 43 44 45 A A A Frequencies -- 1404.0738 1426.1568 1498.7923 Red. masses -- 1.3339 1.4170 2.0305 Frc consts -- 1.5494 1.6981 2.6874 IR Inten -- 31.6808 548.8088 6.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.03 -0.03 -0.01 -0.01 0.00 -0.02 -0.05 2 6 -0.04 0.06 -0.06 0.02 0.01 -0.02 0.00 0.00 0.00 3 7 0.00 0.01 0.03 -0.01 -0.07 0.04 0.00 0.00 0.00 4 1 -0.03 -0.06 0.02 -0.19 0.32 0.00 0.01 -0.01 0.00 5 1 0.00 0.04 -0.06 0.33 0.55 -0.29 0.00 0.00 0.01 6 1 -0.01 0.09 -0.04 -0.28 0.40 -0.10 0.00 0.00 0.00 7 6 -0.05 0.01 0.02 0.10 0.03 -0.04 0.00 0.00 0.00 8 8 0.01 0.02 -0.01 -0.04 -0.07 0.03 0.00 0.00 0.00 9 8 0.03 -0.03 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 10 1 0.18 -0.47 0.49 -0.07 -0.19 0.14 -0.01 -0.01 0.00 11 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 0.14 0.07 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 13 6 0.04 0.02 0.00 -0.01 0.00 0.00 0.12 0.00 -0.04 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.10 0.06 15 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.13 -0.02 0.03 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 -0.03 -0.05 17 1 0.13 0.08 -0.01 0.01 0.00 0.01 -0.14 -0.18 -0.06 18 1 0.15 -0.06 -0.08 -0.01 0.00 0.00 0.25 -0.20 -0.19 19 1 0.00 -0.10 -0.06 0.00 0.00 0.00 -0.02 -0.50 -0.28 20 1 -0.12 -0.08 0.00 0.00 0.00 0.00 -0.26 -0.24 -0.05 21 1 -0.10 0.04 0.04 0.00 0.00 0.00 0.12 -0.15 -0.12 22 1 0.01 -0.05 -0.09 0.11 -0.02 0.04 -0.20 0.13 0.23 23 1 -0.49 0.13 -0.30 0.11 0.01 0.02 0.15 -0.19 0.17 46 47 48 A A A Frequencies -- 1513.3744 1545.1566 1639.4984 Red. masses -- 1.1383 2.1725 5.3036 Frc consts -- 1.5360 3.0560 8.3993 IR Inten -- 9.7790 13.5783 2.8820 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 0.03 0.00 0.00 0.01 0.03 0.01 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.02 -0.02 0.00 0.01 0.02 0.00 0.01 0.07 0.01 5 1 0.01 0.02 -0.02 0.00 0.00 -0.01 -0.03 -0.03 -0.08 6 1 -0.01 0.02 0.01 0.01 0.01 -0.02 0.05 -0.01 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.07 0.06 0.00 0.00 0.00 0.00 0.01 0.00 11 6 -0.02 -0.03 -0.02 -0.13 -0.01 0.04 -0.02 -0.26 -0.14 12 6 0.02 0.01 0.00 0.06 -0.08 -0.06 -0.08 0.15 0.11 13 6 -0.02 0.01 0.01 0.12 0.11 0.02 -0.08 -0.18 -0.08 14 6 -0.01 -0.02 -0.01 -0.10 -0.01 0.02 0.01 0.31 0.17 15 6 0.03 0.00 -0.01 0.10 -0.08 -0.08 0.05 -0.17 -0.12 16 6 -0.02 0.01 0.01 0.07 0.09 0.03 0.11 0.17 0.07 17 1 0.04 0.04 0.02 -0.41 -0.18 0.02 -0.31 -0.07 0.05 18 1 -0.06 0.04 0.04 -0.40 0.12 0.20 -0.24 -0.07 0.03 19 1 0.00 0.10 0.06 -0.12 -0.01 0.03 -0.02 -0.42 -0.23 20 1 0.02 0.03 0.01 -0.43 -0.22 0.02 0.22 -0.02 -0.08 21 1 -0.04 0.04 0.03 -0.41 0.11 0.18 0.27 0.01 -0.08 22 1 -0.21 0.30 0.56 0.04 -0.02 -0.06 0.11 0.00 0.01 23 1 -0.30 -0.54 0.34 0.05 0.05 -0.04 -0.20 -0.04 0.00 49 50 51 A A A Frequencies -- 1658.3129 1661.0361 1680.9565 Red. masses -- 1.3303 2.7158 1.0654 Frc consts -- 2.1554 4.4148 1.7737 IR Inten -- 21.7769 14.8683 25.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 3 7 -0.01 -0.02 0.05 -0.01 -0.01 0.04 -0.04 -0.03 -0.01 4 1 0.12 0.48 0.05 0.03 0.37 0.03 0.63 0.12 0.09 5 1 -0.24 -0.20 -0.47 -0.21 -0.18 -0.44 0.10 0.09 0.55 6 1 0.36 -0.09 -0.48 0.30 -0.10 -0.35 0.00 0.26 -0.42 7 6 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 8 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 0.01 0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 0.01 11 6 -0.05 0.00 0.02 0.13 0.02 -0.03 0.01 0.00 0.00 12 6 0.07 -0.01 -0.03 -0.17 0.03 0.07 -0.01 0.00 0.00 13 6 -0.06 -0.02 0.01 0.16 0.05 -0.02 0.00 0.00 0.00 14 6 0.03 -0.01 -0.02 -0.08 -0.01 0.02 0.00 0.00 0.00 15 6 -0.07 0.02 0.03 0.15 -0.02 -0.06 0.01 0.00 0.00 16 6 0.06 0.02 -0.01 -0.17 -0.07 0.02 -0.01 0.00 0.00 17 1 -0.05 -0.06 -0.01 0.20 0.15 0.03 0.02 0.01 0.01 18 1 0.07 -0.04 -0.04 -0.13 0.10 0.10 0.00 0.00 0.00 19 1 0.04 0.02 0.00 -0.09 -0.02 0.02 0.00 0.00 0.00 20 1 0.05 0.06 0.02 -0.14 -0.14 -0.03 0.00 0.00 0.00 21 1 -0.08 0.05 0.05 0.19 -0.13 -0.13 0.01 0.00 -0.01 22 1 0.00 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 23 1 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 52 53 54 A A A Frequencies -- 1764.4958 2860.9368 3060.5718 Red. masses -- 6.8919 1.0704 1.0654 Frc consts -- 12.6424 5.1620 5.8797 IR Inten -- 447.2176 611.1356 27.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.07 2 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 7 -0.02 0.01 0.00 -0.06 0.03 0.01 0.00 0.00 0.00 4 1 0.26 0.03 0.05 0.01 0.00 0.05 0.00 0.00 0.00 5 1 -0.21 -0.47 0.24 0.83 -0.53 -0.13 0.00 0.00 0.00 6 1 0.18 -0.10 -0.20 -0.02 -0.04 -0.03 0.00 0.00 0.00 7 6 0.00 0.58 -0.20 0.01 -0.01 0.00 0.00 0.00 0.00 8 8 -0.08 -0.25 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.08 -0.15 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.13 0.08 -0.03 -0.01 0.01 0.02 -0.01 0.05 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -0.01 0.00 22 1 0.03 0.01 0.00 0.00 0.00 0.00 0.08 0.40 -0.13 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.21 -0.59 -0.65 55 56 57 A A A Frequencies -- 3116.0021 3137.1268 3177.5311 Red. masses -- 1.0973 1.0885 1.0879 Frc consts -- 6.2771 6.3118 6.4715 IR Inten -- 4.8897 17.1613 16.7806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.02 0.02 -0.06 -0.06 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.18 0.20 -0.18 0.64 0.69 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.04 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.40 0.64 0.51 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.29 -0.11 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.01 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.05 21 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 22 1 -0.18 -0.81 0.30 0.04 0.20 -0.08 0.00 0.00 0.00 23 1 0.09 -0.24 -0.28 -0.04 0.11 0.13 -0.01 0.01 0.01 58 59 60 A A A Frequencies -- 3180.7740 3193.2173 3201.8511 Red. masses -- 1.0874 1.0891 1.0936 Frc consts -- 6.4820 6.5429 6.6057 IR Inten -- 12.1457 8.5643 55.9659 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.06 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.01 13 6 0.01 -0.03 -0.02 0.02 -0.02 -0.02 -0.03 0.04 0.03 14 6 -0.01 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.03 0.01 0.03 0.05 0.02 16 6 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 17 1 0.05 -0.08 -0.07 0.12 -0.19 -0.16 0.09 -0.14 -0.12 18 1 -0.02 -0.04 -0.01 -0.21 -0.33 -0.12 -0.34 -0.53 -0.20 19 1 0.15 0.02 -0.04 0.67 0.07 -0.18 0.00 0.00 0.00 20 1 -0.19 0.31 0.24 -0.16 0.25 0.19 0.30 -0.47 -0.36 21 1 -0.44 -0.71 -0.26 0.18 0.30 0.11 -0.14 -0.22 -0.08 22 1 0.00 -0.01 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 61 62 63 A A A Frequencies -- 3213.5538 3466.9973 3539.5255 Red. masses -- 1.0978 1.0561 1.0936 Frc consts -- 6.6795 7.4792 8.0720 IR Inten -- 28.9588 87.8885 112.0422 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 7 0.00 0.00 0.00 -0.05 -0.03 0.01 -0.02 -0.02 -0.08 4 1 0.00 0.00 0.00 0.08 -0.02 -0.54 -0.14 0.02 0.83 5 1 0.00 0.00 0.00 0.03 -0.03 0.00 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.60 0.45 0.37 0.39 0.29 0.22 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.10 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.25 0.41 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.65 0.07 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.21 -0.34 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 165.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 739.067924 4008.902233 4286.146967 X 0.999994 -0.003261 0.000753 Y 0.003232 0.999377 0.035158 Z -0.000868 -0.035155 0.999381 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11719 0.02161 0.02021 Rotational constants (GHZ): 2.44192 0.45018 0.42106 Zero-point vibrational energy 502255.7 (Joules/Mol) 120.04198 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.89 68.24 106.38 138.76 266.88 (Kelvin) 348.29 421.13 483.30 516.04 569.51 603.95 715.67 748.90 844.25 912.93 962.43 1035.50 1084.79 1104.88 1194.68 1220.97 1250.09 1298.26 1348.68 1381.30 1410.31 1448.05 1461.11 1513.55 1522.39 1572.14 1605.46 1656.12 1710.40 1745.54 1768.62 1792.27 1839.82 1923.45 1942.35 1961.94 1977.44 2020.15 2051.92 2156.43 2177.41 2223.13 2358.87 2385.94 2389.86 2418.52 2538.71 4116.24 4403.47 4483.23 4513.62 4571.75 4576.42 4594.32 4606.74 4623.58 4988.23 5092.58 Zero-point correction= 0.191299 (Hartree/Particle) Thermal correction to Energy= 0.202100 Thermal correction to Enthalpy= 0.203044 Thermal correction to Gibbs Free Energy= 0.153089 Sum of electronic and zero-point Energies= -554.607668 Sum of electronic and thermal Energies= -554.596867 Sum of electronic and thermal Enthalpies= -554.595923 Sum of electronic and thermal Free Energies= -554.645878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.819 40.516 105.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.919 Vibrational 125.042 34.555 33.007 Vibration 1 0.594 1.983 5.665 Vibration 2 0.595 1.979 4.922 Vibration 3 0.599 1.966 4.046 Vibration 4 0.603 1.952 3.525 Vibration 5 0.632 1.860 2.272 Vibration 6 0.658 1.776 1.788 Vibration 7 0.688 1.687 1.458 Vibration 8 0.717 1.604 1.232 Vibration 9 0.733 1.557 1.128 Vibration 10 0.763 1.479 0.978 Vibration 11 0.782 1.427 0.893 Vibration 12 0.853 1.256 0.665 Vibration 13 0.875 1.205 0.609 Vibration 14 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.383645D-70 -70.416071 -162.138995 Total V=0 0.376018D+18 17.575208 40.468413 Vib (Bot) 0.360746D-84 -84.442798 -194.436729 Vib (Bot) 1 0.635129D+01 0.802862 1.848658 Vib (Bot) 2 0.435993D+01 0.639480 1.472457 Vib (Bot) 3 0.278786D+01 0.445270 1.025273 Vib (Bot) 4 0.212934D+01 0.328245 0.755813 Vib (Bot) 5 0.108072D+01 0.033714 0.077630 Vib (Bot) 6 0.809242D+00 -0.091922 -0.211658 Vib (Bot) 7 0.652385D+00 -0.185496 -0.427121 Vib (Bot) 8 0.554205D+00 -0.256329 -0.590220 Vib (Bot) 9 0.511488D+00 -0.291164 -0.670431 Vib (Bot) 10 0.451657D+00 -0.345191 -0.794833 Vib (Bot) 11 0.418373D+00 -0.378436 -0.871382 Vib (Bot) 12 0.331169D+00 -0.479951 -1.105127 Vib (Bot) 13 0.309958D+00 -0.508698 -1.171320 Vib (Bot) 14 0.257926D+00 -0.588505 -1.355082 Vib (V=0) 0.353574D+04 3.548481 8.170679 Vib (V=0) 1 0.687094D+01 0.837016 1.927301 Vib (V=0) 2 0.488851D+01 0.689176 1.586887 Vib (V=0) 3 0.333234D+01 0.522749 1.203674 Vib (V=0) 4 0.268726D+01 0.429309 0.988521 Vib (V=0) 5 0.169078D+01 0.228088 0.525191 Vib (V=0) 6 0.145125D+01 0.161742 0.372424 Vib (V=0) 7 0.132195D+01 0.121216 0.279110 Vib (V=0) 8 0.124642D+01 0.095665 0.220276 Vib (V=0) 9 0.121528D+01 0.084675 0.194971 Vib (V=0) 10 0.117379D+01 0.069591 0.160238 Vib (V=0) 11 0.115195D+01 0.061433 0.141454 Vib (V=0) 12 0.109973D+01 0.041285 0.095062 Vib (V=0) 13 0.108828D+01 0.036741 0.084599 Vib (V=0) 14 0.106261D+01 0.026372 0.060725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833667D+08 7.920993 18.238760 Rotational 0.127566D+07 6.105735 14.058974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014280 0.000001484 0.000023221 2 6 0.000033887 -0.000010484 -0.000019559 3 7 -0.000014869 0.000015764 -0.000014202 4 1 0.000023022 -0.000000800 0.000000239 5 1 0.000013819 -0.000029431 0.000011517 6 1 0.000003849 0.000001389 -0.000003097 7 6 -0.000025251 0.000018088 -0.000002055 8 8 0.000003682 0.000001340 0.000018539 9 8 0.000016888 -0.000004057 0.000013058 10 1 0.000010234 0.000005584 0.000015740 11 6 0.000001663 0.000003417 -0.000009460 12 6 0.000001782 0.000003075 0.000007267 13 6 0.000001777 0.000002598 0.000002840 14 6 -0.000005218 -0.000003331 -0.000006507 15 6 -0.000006619 -0.000007059 -0.000010751 16 6 -0.000008978 -0.000001236 -0.000006747 17 1 -0.000007490 -0.000002176 -0.000017260 18 1 -0.000007048 -0.000007493 -0.000016660 19 1 -0.000002572 -0.000002867 -0.000006426 20 1 0.000001546 0.000003997 0.000007051 21 1 -0.000001085 0.000005517 0.000011629 22 1 -0.000011000 0.000004248 0.000007944 23 1 -0.000007741 0.000002432 -0.000006319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033887 RMS 0.000011379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030373 RMS 0.000005279 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 --- 0.00037 0.00301 0.00409 0.01050 0.01631 Eigenvalues --- 0.01756 0.01775 0.02177 0.02420 0.02523 Eigenvalues --- 0.02671 0.02788 0.02854 0.03749 0.03922 Eigenvalues --- 0.04431 0.04482 0.04569 0.05503 0.06148 Eigenvalues --- 0.08010 0.08293 0.10940 0.10987 0.11662 Eigenvalues --- 0.11912 0.12195 0.12498 0.13092 0.14013 Eigenvalues --- 0.14277 0.16650 0.17312 0.18209 0.19190 Eigenvalues --- 0.19452 0.19713 0.20027 0.22283 0.22567 Eigenvalues --- 0.27767 0.28757 0.29206 0.31263 0.33510 Eigenvalues --- 0.34527 0.34822 0.35613 0.35921 0.36074 Eigenvalues --- 0.36106 0.36333 0.37887 0.41488 0.41875 Eigenvalues --- 0.43474 0.44229 0.46868 0.47160 0.48852 Eigenvalues --- 0.50907 0.63619 0.77646 Angle between quadratic step and forces= 78.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054587 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90451 0.00000 0.00000 -0.00010 -0.00010 2.90442 R2 2.86299 0.00001 0.00000 0.00005 0.00005 2.86304 R3 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 R4 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R5 2.85785 -0.00001 0.00000 -0.00005 -0.00005 2.85780 R6 2.96917 0.00000 0.00000 0.00004 0.00004 2.96922 R7 2.06243 0.00000 0.00000 0.00002 0.00002 2.06245 R8 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 R9 2.01131 0.00003 0.00000 0.00017 0.00017 2.01149 R10 1.93470 0.00000 0.00000 -0.00001 -0.00001 1.93468 R11 2.34775 0.00000 0.00000 -0.00003 -0.00003 2.34773 R12 2.39646 0.00002 0.00000 0.00005 0.00005 2.39652 R13 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R14 2.64933 0.00000 0.00000 -0.00002 -0.00002 2.64931 R15 2.63514 0.00000 0.00000 0.00000 0.00000 2.63514 R16 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R17 2.64333 0.00000 0.00000 -0.00001 -0.00001 2.64332 R18 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R19 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R20 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R21 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R22 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R23 2.05621 0.00000 0.00000 -0.00001 -0.00001 2.05620 A1 1.99216 0.00001 0.00000 0.00007 0.00007 1.99223 A2 1.84028 -0.00001 0.00000 -0.00003 -0.00003 1.84025 A3 1.90171 0.00000 0.00000 0.00008 0.00008 1.90179 A4 1.94044 0.00000 0.00000 -0.00003 -0.00003 1.94041 A5 1.92066 -0.00001 0.00000 -0.00004 -0.00004 1.92062 A6 1.86270 0.00000 0.00000 -0.00004 -0.00004 1.86267 A7 1.95355 0.00002 0.00000 0.00016 0.00016 1.95371 A8 1.95057 0.00000 0.00000 0.00016 0.00016 1.95073 A9 1.92609 0.00000 0.00000 -0.00003 -0.00003 1.92607 A10 1.83586 -0.00001 0.00000 -0.00004 -0.00004 1.83582 A11 1.87853 -0.00001 0.00000 -0.00010 -0.00010 1.87843 A12 1.91597 0.00000 0.00000 -0.00016 -0.00016 1.91581 A13 1.97766 0.00001 0.00000 0.00008 0.00008 1.97774 A14 1.74733 0.00000 0.00000 -0.00007 -0.00007 1.74726 A15 1.99058 0.00000 0.00000 0.00001 0.00001 1.99059 A16 1.91514 0.00000 0.00000 0.00005 0.00005 1.91520 A17 1.88034 -0.00001 0.00000 -0.00005 -0.00005 1.88028 A18 1.95085 0.00000 0.00000 -0.00001 -0.00001 1.95084 A19 2.02400 0.00001 0.00000 0.00010 0.00010 2.02409 A20 1.99375 -0.00001 0.00000 -0.00006 -0.00006 1.99369 A21 2.26532 0.00000 0.00000 -0.00004 -0.00004 2.26528 A22 2.10814 -0.00001 0.00000 -0.00001 -0.00001 2.10813 A23 2.10716 0.00001 0.00000 0.00003 0.00003 2.10718 A24 2.06766 0.00000 0.00000 -0.00001 -0.00001 2.06765 A25 2.10814 0.00000 0.00000 0.00001 0.00001 2.10815 A26 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A27 2.08749 0.00000 0.00000 -0.00002 -0.00002 2.08748 A28 2.09800 0.00000 0.00000 -0.00001 -0.00001 2.09799 A29 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A30 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A31 2.08731 0.00000 0.00000 -0.00001 -0.00001 2.08731 A32 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A33 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A34 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A35 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A36 2.08947 0.00000 0.00000 0.00000 0.00000 2.08946 A37 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A38 2.08755 0.00000 0.00000 0.00002 0.00002 2.08756 A39 2.08574 0.00000 0.00000 -0.00002 -0.00002 2.08572 D1 -1.04749 0.00000 0.00000 -0.00033 -0.00033 -1.04781 D2 -3.10166 0.00000 0.00000 -0.00048 -0.00048 -3.10215 D3 1.04422 0.00000 0.00000 -0.00036 -0.00036 1.04385 D4 3.10094 0.00000 0.00000 -0.00030 -0.00030 3.10064 D5 1.04676 0.00000 0.00000 -0.00046 -0.00046 1.04631 D6 -1.09054 0.00000 0.00000 -0.00034 -0.00034 -1.09088 D7 1.10706 0.00000 0.00000 -0.00028 -0.00028 1.10678 D8 -0.94712 0.00000 0.00000 -0.00043 -0.00043 -0.94755 D9 -3.08442 0.00000 0.00000 -0.00032 -0.00032 -3.08474 D10 -1.25456 0.00001 0.00000 0.00057 0.00057 -1.25399 D11 1.86356 0.00001 0.00000 0.00063 0.00063 1.86419 D12 0.82437 0.00000 0.00000 0.00055 0.00055 0.82492 D13 -2.34069 0.00000 0.00000 0.00061 0.00061 -2.34008 D14 2.88435 0.00000 0.00000 0.00045 0.00045 2.88480 D15 -0.28072 0.00000 0.00000 0.00052 0.00052 -0.28020 D16 2.21809 0.00000 0.00000 -0.00063 -0.00063 2.21746 D17 -2.02723 0.00000 0.00000 -0.00058 -0.00058 -2.02781 D18 0.05827 0.00000 0.00000 -0.00063 -0.00063 0.05764 D19 -1.94348 0.00000 0.00000 -0.00038 -0.00038 -1.94386 D20 0.09437 0.00001 0.00000 -0.00032 -0.00032 0.09405 D21 2.17987 0.00001 0.00000 -0.00037 -0.00037 2.17950 D22 0.09875 0.00000 0.00000 -0.00063 -0.00063 0.09811 D23 2.13660 0.00000 0.00000 -0.00058 -0.00058 2.13602 D24 -2.06108 0.00000 0.00000 -0.00063 -0.00063 -2.06171 D25 -1.07018 0.00001 0.00000 0.00055 0.00055 -1.06963 D26 2.05631 0.00001 0.00000 0.00061 0.00061 2.05692 D27 3.08946 -0.00001 0.00000 0.00029 0.00029 3.08975 D28 -0.06724 -0.00001 0.00000 0.00035 0.00035 -0.06689 D29 1.07290 0.00000 0.00000 0.00050 0.00050 1.07341 D30 -2.08379 0.00000 0.00000 0.00057 0.00057 -2.08322 D31 3.11493 0.00000 0.00000 0.00006 0.00006 3.11499 D32 -0.03270 0.00000 0.00000 0.00003 0.00003 -0.03267 D33 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D34 3.13184 0.00000 0.00000 -0.00003 -0.00003 3.13181 D35 -3.11258 0.00000 0.00000 -0.00007 -0.00007 -3.11266 D36 0.04834 0.00000 0.00000 -0.00008 -0.00008 0.04826 D37 0.00607 0.00000 0.00000 -0.00001 -0.00001 0.00606 D38 -3.11619 0.00000 0.00000 -0.00002 -0.00002 -3.11621 D39 -0.00176 0.00000 0.00000 0.00001 0.00001 -0.00175 D40 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D41 -3.13731 0.00000 0.00000 0.00004 0.00004 -3.13728 D42 0.00044 0.00000 0.00000 0.00003 0.00003 0.00046 D43 0.00494 0.00000 0.00000 -0.00001 -0.00001 0.00494 D44 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D45 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D46 0.00347 0.00000 0.00000 0.00003 0.00003 0.00350 D47 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00261 D48 3.13369 0.00000 0.00000 0.00003 0.00003 3.13372 D49 -3.13886 0.00000 0.00000 -0.00003 -0.00003 -3.13889 D50 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D51 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00295 D52 3.11932 0.00000 0.00000 0.00002 0.00002 3.11934 D53 -3.13928 0.00000 0.00000 -0.00002 -0.00002 -3.13930 D54 -0.01700 0.00000 0.00000 -0.00001 -0.00001 -0.01701 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.596232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = 0.0 ! ! R2 R(1,11) 1.515 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,23) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5712 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0219 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0643 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0238 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2424 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2682 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4041 -DE/DX = 0.0 ! ! R14 R(11,16) 1.402 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3945 -DE/DX = 0.0 ! ! R16 R(12,21) 1.0878 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3988 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0867 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3949 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0865 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0866 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0881 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.1425 -DE/DX = 0.0 ! ! A2 A(2,1,22) 105.4403 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9601 -DE/DX = 0.0 ! ! A4 A(11,1,22) 111.1793 -DE/DX = 0.0 ! ! A5 A(11,1,23) 110.0457 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.7251 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9301 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.7595 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.3569 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.1872 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.6321 -DE/DX = 0.0 ! ! A12 A(7,2,10) 109.7769 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3116 -DE/DX = 0.0 ! ! A14 A(2,3,5) 100.1148 -DE/DX = 0.0 ! ! A15 A(2,3,6) 114.052 -DE/DX = 0.0 ! ! A16 A(4,3,5) 109.7296 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7353 -DE/DX = 0.0 ! ! A18 A(5,3,6) 111.7756 -DE/DX = 0.0 ! ! A19 A(2,7,8) 115.9664 -DE/DX = 0.0 ! ! A20 A(2,7,9) 114.2336 -DE/DX = 0.0 ! ! A21 A(8,7,9) 129.793 -DE/DX = 0.0 ! ! A22 A(1,11,12) 120.7875 -DE/DX = 0.0 ! ! A23 A(1,11,16) 120.7311 -DE/DX = 0.0 ! ! A24 A(12,11,16) 118.4681 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.7874 -DE/DX = 0.0 ! ! A26 A(11,12,21) 119.6071 -DE/DX = 0.0 ! ! A27 A(13,12,21) 119.6046 -DE/DX = 0.0 ! ! A28 A(12,13,14) 120.2063 -DE/DX = 0.0 ! ! A29 A(12,13,20) 119.7419 -DE/DX = 0.0 ! ! A30 A(14,13,20) 120.0515 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.5943 -DE/DX = 0.0 ! ! A32 A(13,14,19) 120.1592 -DE/DX = 0.0 ! ! A33 A(15,14,19) 120.2458 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.0638 -DE/DX = 0.0 ! ! A35 A(14,15,18) 120.218 -DE/DX = 0.0 ! ! A36 A(16,15,18) 119.7175 -DE/DX = 0.0 ! ! A37 A(11,16,15) 120.879 -DE/DX = 0.0 ! ! A38 A(11,16,17) 119.6077 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5042 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -60.0166 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -177.7122 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 59.8292 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 177.6707 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 59.975 -DE/DX = 0.0 ! ! D6 D(22,1,2,10) -62.4835 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 63.4299 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) -54.2658 -DE/DX = 0.0 ! ! D9 D(23,1,2,10) -176.7243 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -71.8812 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) 106.774 -DE/DX = 0.0 ! ! D12 D(22,1,11,12) 47.233 -DE/DX = 0.0 ! ! D13 D(22,1,11,16) -134.1119 -DE/DX = 0.0 ! ! D14 D(23,1,11,12) 165.261 -DE/DX = 0.0 ! ! D15 D(23,1,11,16) -16.0838 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 127.0874 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -116.1519 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 3.3384 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) -111.3534 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 5.4073 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) 124.8976 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 5.6578 -DE/DX = 0.0 ! ! D23 D(10,2,3,5) 122.4184 -DE/DX = 0.0 ! ! D24 D(10,2,3,6) -118.0912 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -61.3168 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 117.8179 -DE/DX = 0.0 ! ! D27 D(3,2,7,8) 177.0129 -DE/DX = 0.0 ! ! D28 D(3,2,7,9) -3.8524 -DE/DX = 0.0 ! ! D29 D(10,2,7,8) 61.4727 -DE/DX = 0.0 ! ! D30 D(10,2,7,9) -119.3926 -DE/DX = 0.0 ! ! D31 D(1,11,12,13) 178.4723 -DE/DX = 0.0 ! ! D32 D(1,11,12,21) -1.8737 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) -0.2128 -DE/DX = 0.0 ! ! D34 D(16,11,12,21) 179.4413 -DE/DX = 0.0 ! ! D35 D(1,11,16,15) -178.3378 -DE/DX = 0.0 ! ! D36 D(1,11,16,17) 2.7696 -DE/DX = 0.0 ! ! D37 D(12,11,16,15) 0.348 -DE/DX = 0.0 ! ! D38 D(12,11,16,17) -178.5446 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -0.1007 -DE/DX = 0.0 ! ! D40 D(11,12,13,20) 179.6791 -DE/DX = 0.0 ! ! D41 D(21,12,13,14) -179.7547 -DE/DX = 0.0 ! ! D42 D(21,12,13,20) 0.025 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.2832 -DE/DX = 0.0 ! ! D44 D(12,13,14,19) 179.9777 -DE/DX = 0.0 ! ! D45 D(20,13,14,15) -179.4959 -DE/DX = 0.0 ! ! D46 D(20,13,14,19) 0.1986 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -0.1491 -DE/DX = 0.0 ! ! D48 D(13,14,15,18) 179.5472 -DE/DX = 0.0 ! ! D49 D(19,14,15,16) -179.8433 -DE/DX = 0.0 ! ! D50 D(19,14,15,18) -0.1471 -DE/DX = 0.0 ! ! D51 D(14,15,16,11) -0.1699 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 178.7238 -DE/DX = 0.0 ! ! D53 D(18,15,16,11) -179.8677 -DE/DX = 0.0 ! ! 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0.00000243,0.00000632\\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 25 minutes 28.1 seconds. File lengths (MBytes): RWF= 177 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 13:11:31 2019.