Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385310/Gau-325426.inp" -scrdir="/scratch/webmo-1704971/385310/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 325428. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C7H13O2N 1,4-conjugate addition zwitterion ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 N 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 15 B16 10 A15 11 D14 0 H 15 B17 10 A16 11 D15 0 H 10 B18 11 A17 12 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.309 B9 1.52 B10 1.52 B11 1.09 B12 1.09 B13 1.09 B14 1.52 B15 1.09 B16 1.09 B17 1.09 B18 1.07 B19 1.09 B20 1.275 B21 1.09 B22 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 120. A19 120. A20 109.47122 A21 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 180. D6 180. D7 180. D8 180. D9 -60. D10 60. D11 -180. D12 180. D13 180. D14 -60. D15 60. D16 60. D17 0. D18 0. D19 60. D20 -60. 15 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(1,6) 1.5 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) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,21) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.309 estimate D2E/DX2 ! ! R12 R(9,10) 1.52 estimate D2E/DX2 ! ! R13 R(9,20) 1.09 estimate D2E/DX2 ! ! R14 R(10,11) 1.52 estimate D2E/DX2 ! ! R15 R(10,15) 1.52 estimate D2E/DX2 ! ! R16 R(10,19) 1.07 estimate D2E/DX2 ! ! R17 R(11,12) 1.09 estimate D2E/DX2 ! ! R18 R(11,13) 1.09 estimate D2E/DX2 ! ! R19 R(11,14) 1.09 estimate D2E/DX2 ! ! R20 R(15,16) 1.09 estimate D2E/DX2 ! ! R21 R(15,17) 1.09 estimate D2E/DX2 ! ! R22 R(15,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 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(6,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,23) 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(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,21) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,21) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A19 A(8,9,20) 120.0 estimate D2E/DX2 ! ! A20 A(10,9,20) 120.0 estimate D2E/DX2 ! ! A21 A(9,10,11) 109.4712 estimate D2E/DX2 ! ! A22 A(9,10,15) 109.4712 estimate D2E/DX2 ! ! A23 A(9,10,19) 109.4712 estimate D2E/DX2 ! ! A24 A(11,10,15) 109.4712 estimate D2E/DX2 ! ! A25 A(11,10,19) 109.4712 estimate D2E/DX2 ! ! A26 A(15,10,19) 109.4712 estimate D2E/DX2 ! ! A27 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A28 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A31 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A32 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A33 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A34 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A35 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A37 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A38 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(23,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,21) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(21,7,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(7,8,9,20) 0.0 estimate D2E/DX2 ! ! D19 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(8,9,10,15) -60.0 estimate D2E/DX2 ! ! D21 D(8,9,10,19) 60.0 estimate D2E/DX2 ! ! D22 D(20,9,10,11) 0.0 estimate D2E/DX2 ! ! D23 D(20,9,10,15) 120.0 estimate D2E/DX2 ! ! D24 D(20,9,10,19) -120.0 estimate D2E/DX2 ! ! D25 D(9,10,11,12) -60.0 estimate D2E/DX2 ! ! D26 D(9,10,11,13) 60.0 estimate D2E/DX2 ! ! D27 D(9,10,11,14) -180.0 estimate D2E/DX2 ! ! D28 D(15,10,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(15,10,11,13) -60.0 estimate D2E/DX2 ! ! D30 D(15,10,11,14) 60.0 estimate D2E/DX2 ! ! D31 D(19,10,11,12) 60.0 estimate D2E/DX2 ! ! D32 D(19,10,11,13) 180.0 estimate D2E/DX2 ! ! D33 D(19,10,11,14) -60.0 estimate D2E/DX2 ! ! D34 D(9,10,15,16) 60.0 estimate D2E/DX2 ! ! D35 D(9,10,15,17) 180.0 estimate D2E/DX2 ! ! D36 D(9,10,15,18) -60.0 estimate D2E/DX2 ! ! D37 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D38 D(11,10,15,17) -60.0 estimate D2E/DX2 ! ! D39 D(11,10,15,18) 60.0 estimate D2E/DX2 ! ! D40 D(19,10,15,16) -60.0 estimate D2E/DX2 ! ! D41 D(19,10,15,17) 60.0 estimate D2E/DX2 ! ! D42 D(19,10,15,18) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 -0.000000 -1.974745 8 6 0 -3.140234 -0.000000 -2.488078 9 6 0 -3.379426 -0.000000 -3.775039 10 7 0 -4.812496 -0.000000 -4.281706 11 6 0 -4.812496 -0.000000 -5.801706 12 1 0 -4.298665 0.889981 -6.165039 13 1 0 -4.298665 -0.889981 -6.165039 14 1 0 -5.840158 -0.000000 -6.165039 15 6 0 -5.529031 -1.241075 -3.775039 16 1 0 -5.529031 -1.241075 -2.685039 17 1 0 -6.556693 -1.241075 -4.138372 18 1 0 -5.015200 -2.131056 -4.138372 19 1 0 -5.316899 0.873651 -3.925039 20 1 0 -2.550940 -0.000000 -4.483354 21 8 0 -0.719206 -0.000000 -2.803278 22 1 0 0.513831 -0.889981 -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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.066699 6.298425 7.187930 6.422431 6.422431 10 N 6.441515 7.553302 8.506595 7.584543 7.584543 11 C 7.537898 8.778426 9.668251 8.867819 8.867819 12 H 7.568242 8.867819 9.708782 8.911992 9.088007 13 H 7.568242 8.867819 9.708782 9.088007 8.911992 14 H 8.492064 9.668251 10.595545 9.708782 9.708782 15 C 6.808918 7.769176 8.762100 7.870041 7.584155 16 H 6.270557 7.068338 8.098373 7.123678 6.806516 17 H 7.852172 8.762100 9.775731 8.806803 8.552289 18 H 6.842496 7.870041 8.806803 8.117339 7.635758 19 H 6.666229 7.674590 8.659483 7.552460 7.755629 20 H 5.158270 6.541260 7.320940 6.762518 6.762518 21 O 2.894067 4.402422 5.020332 4.794417 4.794417 22 H 1.090000 2.163046 2.488748 3.059760 2.488748 23 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.819416 2.470008 1.309000 0.000000 10 N 5.084252 3.883635 2.452256 1.520000 0.000000 11 C 6.297333 4.940261 3.711683 2.482150 1.520000 12 H 6.419096 5.016433 3.956522 2.710935 2.145468 13 H 6.419096 5.016433 3.956523 2.710935 2.145468 14 H 7.188995 5.898849 4.561758 3.430350 2.145468 15 C 5.403505 4.419557 2.983771 2.482150 1.520000 16 H 4.821450 4.098285 2.699150 2.710935 2.145468 17 H 6.420523 5.470167 3.991983 3.430350 2.145468 18 H 5.544931 4.504542 3.283347 2.710935 2.145468 19 H 5.265464 4.211127 2.750635 2.130626 1.070000 20 H 4.142373 2.652782 2.080479 1.090000 2.270529 21 O 2.405852 1.275000 2.441460 2.832153 4.352100 22 H 2.127933 2.870214 4.319583 5.252547 6.671991 23 H 2.127933 2.870214 4.319583 5.252547 6.671991 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 C 2.482150 3.430350 2.710935 2.710935 0.000000 16 H 3.430350 4.262112 3.707758 3.707758 1.090000 17 H 2.710935 3.707758 3.054396 2.482150 1.090000 18 H 2.710935 3.707758 2.482150 3.054396 1.090000 19 H 2.130626 2.460623 3.027342 2.460623 2.130626 20 H 2.617764 2.583540 2.583540 3.694188 3.303181 21 O 5.074011 4.990594 4.990594 6.125813 5.061522 22 H 7.664054 7.745203 7.537898 8.650146 6.948322 23 H 7.664054 7.537898 7.745203 8.650146 7.259292 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 H 2.460623 2.460623 3.027342 0.000000 20 H 3.693674 4.207771 3.276125 2.953898 0.000000 21 O 4.968769 6.115472 4.977895 4.812525 2.485538 22 H 6.483037 8.022873 6.808918 7.056455 5.211473 23 H 6.815269 8.293650 7.344915 6.832527 5.211473 21 22 23 21 O 0.000000 22 H 2.875026 0.000000 23 H 2.875026 1.779963 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.505849 -0.249733 0.115886 2 6 0 4.638960 0.762468 -0.135328 3 1 0 5.600229 0.288341 0.062826 4 1 0 4.605141 1.095681 -1.172596 5 1 0 4.513518 1.619811 0.525980 6 8 0 2.183002 0.402737 -0.156802 7 6 0 0.912821 -0.376422 0.015109 8 6 0 -0.445302 0.293447 -0.264851 9 6 0 -1.553746 -0.386499 -0.114830 10 7 0 -2.894232 0.274670 -0.391154 11 6 0 -4.012627 -0.724385 -0.143202 12 1 0 -3.887185 -1.581728 -0.804510 13 1 0 -3.978807 -1.057598 0.894066 14 1 0 -4.973896 -0.250258 -0.341355 15 6 0 -3.069160 1.470231 0.531037 16 1 0 -2.267153 2.186658 0.353229 17 1 0 -4.030429 1.944358 0.332883 18 1 0 -3.035340 1.137018 1.568305 19 1 0 -2.927431 0.601769 -1.409390 20 1 0 -1.515475 -1.426815 0.208245 21 8 0 0.957588 -1.593305 0.393018 22 1 0 3.539669 -0.582945 1.153155 23 1 0 3.631291 -1.107075 -0.545421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903283 0.4288940 0.3982462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 504.6976219904 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.01D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.767196545 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0059 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12814 -19.08557 -14.45682 -10.28653 -10.25523 Alpha occ. eigenvalues -- -10.23997 -10.20627 -10.18503 -10.15188 -10.11833 Alpha occ. eigenvalues -- -1.01401 -1.01168 -0.95320 -0.76958 -0.75422 Alpha occ. eigenvalues -- -0.74122 -0.70221 -0.62704 -0.59798 -0.56069 Alpha occ. eigenvalues -- -0.52969 -0.52160 -0.47342 -0.46099 -0.45457 Alpha occ. eigenvalues -- -0.44920 -0.43458 -0.42774 -0.42616 -0.41543 Alpha occ. eigenvalues -- -0.38439 -0.37840 -0.36866 -0.34375 -0.31724 Alpha occ. eigenvalues -- -0.26624 -0.25424 -0.24901 -0.16138 Alpha virt. eigenvalues -- -0.04003 -0.02632 -0.01094 0.00615 0.02074 Alpha virt. eigenvalues -- 0.02411 0.02746 0.04323 0.04892 0.05173 Alpha virt. eigenvalues -- 0.05706 0.06117 0.06592 0.07302 0.08104 Alpha virt. eigenvalues -- 0.08341 0.08675 0.09482 0.09971 0.10356 Alpha virt. eigenvalues -- 0.10837 0.11461 0.12043 0.12290 0.12625 Alpha virt. eigenvalues -- 0.13716 0.14367 0.14477 0.15809 0.16348 Alpha virt. eigenvalues -- 0.16479 0.17207 0.17719 0.18497 0.18643 Alpha virt. eigenvalues -- 0.19913 0.20172 0.20765 0.21049 0.21653 Alpha virt. eigenvalues -- 0.22456 0.22764 0.22812 0.23946 0.24185 Alpha virt. eigenvalues -- 0.24346 0.25072 0.25777 0.26676 0.26835 Alpha virt. eigenvalues -- 0.27947 0.30265 0.31032 0.31621 0.32506 Alpha virt. eigenvalues -- 0.32737 0.34038 0.36554 0.36628 0.37139 Alpha virt. eigenvalues -- 0.37617 0.38926 0.41028 0.41532 0.42289 Alpha virt. eigenvalues -- 0.44303 0.44407 0.45330 0.46579 0.47755 Alpha virt. eigenvalues -- 0.48276 0.50327 0.51231 0.52329 0.53179 Alpha virt. eigenvalues -- 0.53430 0.54938 0.56343 0.57591 0.58061 Alpha virt. eigenvalues -- 0.58507 0.59131 0.59575 0.60421 0.61298 Alpha virt. eigenvalues -- 0.61941 0.63303 0.63775 0.64828 0.65444 Alpha virt. eigenvalues -- 0.66764 0.67377 0.68020 0.68310 0.69741 Alpha virt. eigenvalues -- 0.70687 0.71542 0.71997 0.72801 0.73379 Alpha virt. eigenvalues -- 0.74617 0.76423 0.77306 0.79429 0.82361 Alpha virt. eigenvalues -- 0.83719 0.84560 0.86038 0.87357 0.88960 Alpha virt. eigenvalues -- 0.90878 0.91509 0.94015 0.95202 0.95456 Alpha virt. eigenvalues -- 0.96804 0.97823 0.99450 1.02583 1.04219 Alpha virt. eigenvalues -- 1.05237 1.06972 1.09050 1.10780 1.13017 Alpha virt. eigenvalues -- 1.13904 1.14578 1.15809 1.16661 1.18257 Alpha virt. eigenvalues -- 1.19750 1.20911 1.21076 1.21546 1.24237 Alpha virt. eigenvalues -- 1.25465 1.26377 1.28897 1.29192 1.31335 Alpha virt. eigenvalues -- 1.33333 1.33376 1.35605 1.36870 1.39882 Alpha virt. eigenvalues -- 1.41231 1.41581 1.44308 1.45904 1.46379 Alpha virt. eigenvalues -- 1.46517 1.49275 1.56579 1.56909 1.58738 Alpha virt. eigenvalues -- 1.61020 1.63744 1.66423 1.71458 1.72855 Alpha virt. eigenvalues -- 1.73520 1.73938 1.74195 1.75450 1.76163 Alpha virt. eigenvalues -- 1.77432 1.79982 1.81365 1.83113 1.85143 Alpha virt. eigenvalues -- 1.87653 1.88291 1.90340 1.91766 1.97052 Alpha virt. eigenvalues -- 1.99945 2.00273 2.01991 2.06730 2.07803 Alpha virt. eigenvalues -- 2.12381 2.13590 2.16579 2.18630 2.20100 Alpha virt. eigenvalues -- 2.22655 2.24110 2.25152 2.28982 2.29507 Alpha virt. eigenvalues -- 2.30403 2.31917 2.32572 2.33474 2.36010 Alpha virt. eigenvalues -- 2.37420 2.39587 2.41042 2.41902 2.45027 Alpha virt. eigenvalues -- 2.47644 2.47901 2.50130 2.54045 2.57468 Alpha virt. eigenvalues -- 2.60066 2.62760 2.64578 2.67294 2.68580 Alpha virt. eigenvalues -- 2.70305 2.70475 2.73739 2.76325 2.78591 Alpha virt. eigenvalues -- 2.81283 2.81582 2.86381 2.87240 2.91892 Alpha virt. eigenvalues -- 2.92890 3.00058 3.09291 3.11564 3.14035 Alpha virt. eigenvalues -- 3.16875 3.17842 3.19070 3.21696 3.23530 Alpha virt. eigenvalues -- 3.25772 3.26975 3.28039 3.29523 3.32222 Alpha virt. eigenvalues -- 3.35051 3.35867 3.36611 3.37584 3.38372 Alpha virt. eigenvalues -- 3.39476 3.41671 3.42305 3.43486 3.45277 Alpha virt. eigenvalues -- 3.46216 3.50001 3.51281 3.52445 3.54354 Alpha virt. eigenvalues -- 3.57911 3.59368 3.60827 3.61882 3.63977 Alpha virt. eigenvalues -- 3.64745 3.70445 3.71920 3.77123 3.77655 Alpha virt. eigenvalues -- 3.79043 3.87493 3.95000 3.97293 4.07923 Alpha virt. eigenvalues -- 4.14977 4.16626 4.18713 4.19478 4.21591 Alpha virt. eigenvalues -- 4.23877 4.26277 4.26616 4.43117 4.59870 Alpha virt. eigenvalues -- 4.68342 4.71915 4.89784 5.03642 5.08723 Alpha virt. eigenvalues -- 5.13208 5.23290 5.24323 5.26431 5.30522 Alpha virt. eigenvalues -- 5.34361 5.38419 5.59889 5.90964 6.79130 Alpha virt. eigenvalues -- 6.88916 6.96380 6.99096 7.02552 7.09779 Alpha virt. eigenvalues -- 7.21103 7.27923 7.45259 7.50346 23.74786 Alpha virt. eigenvalues -- 23.87171 23.91257 23.92444 23.97724 24.03720 Alpha virt. eigenvalues -- 24.23651 35.47294 49.98822 50.01532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261297 -0.011651 -0.044237 -0.032210 -0.029117 0.113359 2 C -0.011651 5.270120 0.407389 0.416036 0.412222 -0.023206 3 H -0.044237 0.407389 0.568910 -0.028679 -0.028789 0.008847 4 H -0.032210 0.416036 -0.028679 0.560959 -0.030130 -0.001432 5 H -0.029117 0.412222 -0.028789 -0.030130 0.562005 -0.001275 6 O 0.113359 -0.023206 0.008847 -0.001432 -0.001275 8.287462 7 C -0.045707 0.036609 0.003352 -0.003545 -0.005877 0.294968 8 C -0.152922 0.010901 0.000797 -0.001448 0.001480 -0.175605 9 C -0.027360 0.014536 -0.000153 -0.000292 -0.000436 0.036491 10 N 0.000431 0.000514 -0.000000 -0.000002 0.000002 -0.000394 11 C 0.000958 -0.000300 -0.000000 -0.000001 0.000000 0.001027 12 H -0.000007 -0.000002 -0.000000 -0.000000 0.000000 0.000003 13 H 0.000027 0.000001 -0.000000 0.000000 -0.000000 0.000002 14 H -0.000007 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 15 C -0.001036 0.000359 0.000000 -0.000014 0.000020 -0.001296 16 H 0.000220 0.000008 -0.000000 -0.000000 0.000000 0.000074 17 H -0.000045 -0.000006 -0.000000 0.000000 0.000000 0.000006 18 H 0.000217 0.000002 -0.000000 0.000000 -0.000000 0.000012 19 H 0.000198 -0.000023 0.000000 -0.000000 -0.000000 0.000109 20 H 0.001599 -0.000462 0.000000 0.000000 0.000000 0.001042 21 O -0.045990 0.013852 0.000298 -0.000161 -0.000134 -0.055284 22 H 0.430803 -0.035036 -0.003467 0.007346 -0.008296 -0.030547 23 H 0.432544 -0.037980 -0.003466 -0.008202 0.007306 -0.029761 7 8 9 10 11 12 1 C -0.045707 -0.152922 -0.027360 0.000431 0.000958 -0.000007 2 C 0.036609 0.010901 0.014536 0.000514 -0.000300 -0.000002 3 H 0.003352 0.000797 -0.000153 -0.000000 -0.000000 -0.000000 4 H -0.003545 -0.001448 -0.000292 -0.000002 -0.000001 -0.000000 5 H -0.005877 0.001480 -0.000436 0.000002 0.000000 0.000000 6 O 0.294968 -0.175605 0.036491 -0.000394 0.001027 0.000003 7 C 5.876012 -0.863586 0.082683 -0.006001 0.054667 -0.000710 8 C -0.863586 10.339098 -1.959003 -0.705931 -0.081662 0.005162 9 C 0.082683 -1.959003 7.274894 0.553789 -0.138284 -0.006682 10 N -0.006001 -0.705931 0.553789 6.657017 0.236373 -0.035128 11 C 0.054667 -0.081662 -0.138284 0.236373 5.049182 0.410791 12 H -0.000710 0.005162 -0.006682 -0.035128 0.410791 0.500921 13 H 0.003330 -0.001503 -0.012966 -0.012805 0.416307 -0.022447 14 H -0.001351 0.011284 0.007780 -0.029480 0.396102 -0.021581 15 C -0.048872 -0.128585 -0.128483 0.303622 -0.066664 0.011471 16 H 0.018062 0.011153 -0.034253 -0.021872 0.009640 -0.000169 17 H -0.006463 0.015407 0.014238 -0.032839 -0.001248 0.000087 18 H 0.013764 -0.015743 -0.001309 -0.015319 -0.014742 -0.000027 19 H 0.018968 0.080839 -0.034189 0.290483 -0.037903 -0.004687 20 H 0.026888 0.246968 0.167154 -0.126022 -0.004656 0.001550 21 O 0.434351 -0.057896 -0.007476 -0.003580 0.006339 0.000030 22 H -0.016991 0.003314 -0.004110 -0.000015 -0.000030 0.000000 23 H -0.024516 0.012735 -0.005049 0.000016 -0.000015 -0.000000 13 14 15 16 17 18 1 C 0.000027 -0.000007 -0.001036 0.000220 -0.000045 0.000217 2 C 0.000001 -0.000000 0.000359 0.000008 -0.000006 0.000002 3 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 H 0.000000 -0.000000 -0.000014 -0.000000 0.000000 0.000000 5 H -0.000000 -0.000000 0.000020 0.000000 0.000000 -0.000000 6 O 0.000002 -0.000001 -0.001296 0.000074 0.000006 0.000012 7 C 0.003330 -0.001351 -0.048872 0.018062 -0.006463 0.013764 8 C -0.001503 0.011284 -0.128585 0.011153 0.015407 -0.015743 9 C -0.012966 0.007780 -0.128483 -0.034253 0.014238 -0.001309 10 N -0.012805 -0.029480 0.303622 -0.021872 -0.032839 -0.015319 11 C 0.416307 0.396102 -0.066664 0.009640 -0.001248 -0.014742 12 H -0.022447 -0.021581 0.011471 -0.000169 0.000087 -0.000027 13 H 0.490331 -0.027000 -0.009752 -0.000065 -0.000435 0.003158 14 H -0.027000 0.530210 -0.005210 0.000158 0.002135 -0.000626 15 C -0.009752 -0.005210 5.131207 0.412375 0.376827 0.414273 16 H -0.000065 0.000158 0.412375 0.441026 -0.022890 -0.016629 17 H -0.000435 0.002135 0.376827 -0.022890 0.554841 -0.028287 18 H 0.003158 -0.000626 0.414273 -0.016629 -0.028287 0.496135 19 H 0.005131 -0.005314 -0.053633 -0.002533 -0.000840 0.004543 20 H 0.000431 0.000449 -0.004697 0.000653 -0.000160 0.000983 21 O 0.000008 0.000001 -0.002009 0.000048 0.000023 0.000027 22 H 0.000000 0.000000 -0.000105 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000045 -0.000000 -0.000000 -0.000000 19 20 21 22 23 1 C 0.000198 0.001599 -0.045990 0.430803 0.432544 2 C -0.000023 -0.000462 0.013852 -0.035036 -0.037980 3 H 0.000000 0.000000 0.000298 -0.003467 -0.003466 4 H -0.000000 0.000000 -0.000161 0.007346 -0.008202 5 H -0.000000 0.000000 -0.000134 -0.008296 0.007306 6 O 0.000109 0.001042 -0.055284 -0.030547 -0.029761 7 C 0.018968 0.026888 0.434351 -0.016991 -0.024516 8 C 0.080839 0.246968 -0.057896 0.003314 0.012735 9 C -0.034189 0.167154 -0.007476 -0.004110 -0.005049 10 N 0.290483 -0.126022 -0.003580 -0.000015 0.000016 11 C -0.037903 -0.004656 0.006339 -0.000030 -0.000015 12 H -0.004687 0.001550 0.000030 0.000000 -0.000000 13 H 0.005131 0.000431 0.000008 0.000000 -0.000000 14 H -0.005314 0.000449 0.000001 0.000000 0.000000 15 C -0.053633 -0.004697 -0.002009 -0.000105 0.000045 16 H -0.002533 0.000653 0.000048 0.000000 -0.000000 17 H -0.000840 -0.000160 0.000023 0.000000 -0.000000 18 H 0.004543 0.000983 0.000027 0.000000 -0.000000 19 H 0.457861 0.006074 0.000240 -0.000000 0.000000 20 H 0.006074 0.565303 0.011213 0.000007 0.000010 21 O 0.000240 0.011213 8.187141 0.000698 0.001010 22 H -0.000000 0.000007 0.000698 0.583502 -0.046450 23 H 0.000000 0.000010 0.001010 -0.046450 0.581844 Mulliken charges: 1 1 C 0.148634 2 C -0.473882 3 H 0.119200 4 H 0.121775 5 H 0.121018 6 O -0.424601 7 C 0.159965 8 C -0.595254 9 C 0.208481 10 N -0.052858 11 C -0.235880 12 H 0.161426 13 H 0.168248 14 H 0.142451 15 C -0.199842 16 H 0.204997 17 H 0.129649 18 H 0.159566 19 H 0.274678 20 H 0.105672 21 O -0.482748 22 H 0.119376 23 H 0.119929 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.387938 2 C -0.111889 6 O -0.424601 7 C 0.159965 8 C -0.595254 9 C 0.314153 10 N 0.221820 11 C 0.236246 15 C 0.294370 21 O -0.482748 Electronic spatial extent (au): = 2817.9488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7688 Y= 0.8289 Z= -0.0641 Tot= 7.8131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5456 YY= -67.6795 ZZ= -61.3191 XY= -1.4957 XZ= 2.1994 YZ= 3.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.9691 YY= -16.1648 ZZ= -9.8044 XY= -1.4957 XZ= 2.1994 YZ= 3.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.3649 YYY= 5.6736 ZZZ= 1.1683 XYY= -18.5360 XXY= -1.1773 XXZ= -6.0750 XZZ= -7.7676 YZZ= -0.2563 YYZ= 0.4324 XYZ= 1.9453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2740.9660 YYYY= -389.9190 ZZZZ= -127.7633 XXXY= -35.1040 XXXZ= 41.9666 YYYX= -2.6205 YYYZ= 11.6842 ZZZX= 6.0414 ZZZY= 0.0214 XXYY= -583.7937 XXZZ= -539.4072 YYZZ= -85.6960 XXYZ= 4.1480 YYXZ= -3.4119 ZZXY= -4.3478 N-N= 5.046976219904D+02 E-N=-2.128745944087D+03 KE= 4.769587880870D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015849924 0.000047506 -0.006735897 2 6 -0.012232453 0.000014477 -0.017474472 3 1 0.001171357 -0.000002574 -0.000464836 4 1 0.000051616 -0.000386357 0.002996363 5 1 0.000050826 0.000373238 0.003012347 6 8 -0.007719080 -0.000072933 -0.047521919 7 6 0.058395243 -0.000560584 -0.036528716 8 6 -0.001820779 0.002464311 0.049854816 9 6 0.035314129 0.003889858 0.022635560 10 7 -0.004861352 -0.000004055 -0.009517760 11 6 -0.005665680 0.005507319 0.005730961 12 1 0.000625313 -0.000964885 0.002773935 13 1 0.000170576 0.001353249 0.004093772 14 1 0.000089155 -0.000162994 0.001530873 15 6 -0.006801965 0.005660512 0.002753459 16 1 0.005298116 0.003717261 -0.002472368 17 1 -0.000791763 0.002328002 -0.002205837 18 1 0.002920324 0.004652086 -0.000701089 19 1 0.017112470 -0.028275979 -0.007694561 20 1 -0.013396201 0.000317235 -0.018522571 21 8 -0.048972690 0.000120742 0.064131928 22 1 -0.001531359 0.000531537 -0.004841742 23 1 -0.001555878 -0.000546972 -0.004832245 ------------------------------------------------------------------- Cartesian Forces: Max 0.064131928 RMS 0.017343988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081458151 RMS 0.015589779 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00303 0.00369 0.00369 0.00996 0.03293 Eigenvalues --- 0.04261 0.04630 0.05007 0.05438 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05720 0.05720 Eigenvalues --- 0.05774 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.17419 Eigenvalues --- 0.22000 0.22065 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.30367 0.30367 Eigenvalues --- 0.30367 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.64754 0.74643 RFO step: Lambda=-6.32946434D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.10836650 RMS(Int)= 0.00087831 Iteration 2 RMS(Cart)= 0.00110031 RMS(Int)= 0.00013892 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00013892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01193 0.00000 -0.02447 -0.02447 2.88571 R2 2.83459 -0.03763 0.00000 -0.06949 -0.06949 2.76509 R3 2.05980 0.00046 0.00000 0.00080 0.00080 2.06060 R4 2.05980 0.00043 0.00000 0.00075 0.00075 2.06055 R5 2.05980 0.00095 0.00000 0.00165 0.00165 2.06145 R6 2.05980 0.00066 0.00000 0.00114 0.00114 2.06095 R7 2.05980 0.00068 0.00000 0.00117 0.00117 2.06098 R8 2.83459 -0.08146 0.00000 -0.15042 -0.15042 2.68417 R9 2.91018 -0.04267 0.00000 -0.08751 -0.08751 2.82267 R10 2.40940 -0.07890 0.00000 -0.06965 -0.06965 2.33976 R11 2.47365 -0.00392 0.00000 -0.00394 -0.00394 2.46971 R12 2.87238 -0.00573 0.00000 -0.01116 -0.01116 2.86122 R13 2.05980 0.00185 0.00000 0.00322 0.00322 2.06302 R14 2.87238 -0.01413 0.00000 -0.02752 -0.02752 2.84486 R15 2.87238 -0.01453 0.00000 -0.02829 -0.02829 2.84409 R16 2.02201 -0.03372 0.00000 -0.05533 -0.05533 1.96668 R17 2.05980 -0.00142 0.00000 -0.00246 -0.00246 2.05734 R18 2.05980 -0.00239 0.00000 -0.00415 -0.00415 2.05565 R19 2.05980 -0.00059 0.00000 -0.00103 -0.00103 2.05877 R20 2.05980 -0.00247 0.00000 -0.00430 -0.00430 2.05551 R21 2.05980 0.00148 0.00000 0.00257 0.00257 2.06238 R22 2.05980 -0.00219 0.00000 -0.00380 -0.00380 2.05600 A1 1.91063 -0.01285 0.00000 -0.03341 -0.03324 1.87740 A2 1.91063 0.00733 0.00000 0.02494 0.02466 1.93530 A3 1.91063 0.00733 0.00000 0.02492 0.02464 1.93528 A4 1.91063 0.00095 0.00000 -0.00465 -0.00441 1.90622 A5 1.91063 0.00094 0.00000 -0.00473 -0.00448 1.90615 A6 1.91063 -0.00369 0.00000 -0.00706 -0.00760 1.90304 A7 1.91063 -0.00273 0.00000 -0.00962 -0.00958 1.90105 A8 1.91063 0.00397 0.00000 0.01314 0.01309 1.92373 A9 1.91063 0.00399 0.00000 0.01320 0.01315 1.92378 A10 1.91063 -0.00102 0.00000 -0.00414 -0.00410 1.90653 A11 1.91063 -0.00103 0.00000 -0.00417 -0.00413 1.90650 A12 1.91063 -0.00318 0.00000 -0.00841 -0.00854 1.90209 A13 2.09440 -0.03472 0.00000 -0.07922 -0.07922 2.01518 A14 2.09440 -0.03413 0.00000 -0.07787 -0.07787 2.01652 A15 2.09440 -0.00332 0.00000 -0.00757 -0.00757 2.08682 A16 2.09440 0.03745 0.00000 0.08544 0.08544 2.17984 A17 2.09440 -0.03348 0.00000 -0.07638 -0.07638 2.01802 A18 2.09440 -0.01118 0.00000 -0.02821 -0.02822 2.06617 A19 2.09440 0.02906 0.00000 0.08922 0.08920 2.18360 A20 2.09440 -0.01787 0.00000 -0.06101 -0.06102 2.03338 A21 1.91063 0.00298 0.00000 0.01758 0.01731 1.92795 A22 1.91063 0.00124 0.00000 0.01008 0.00968 1.92031 A23 1.91063 -0.00326 0.00000 -0.02119 -0.02112 1.88951 A24 1.91063 0.00193 0.00000 0.01379 0.01351 1.92414 A25 1.91063 -0.00064 0.00000 -0.00451 -0.00434 1.90629 A26 1.91063 -0.00224 0.00000 -0.01575 -0.01570 1.89493 A27 1.91063 -0.00260 0.00000 -0.00856 -0.00862 1.90202 A28 1.91063 -0.00456 0.00000 -0.01546 -0.01552 1.89511 A29 1.91063 -0.00041 0.00000 -0.00021 -0.00022 1.91042 A30 1.91063 0.00257 0.00000 0.00603 0.00591 1.91654 A31 1.91063 0.00229 0.00000 0.00904 0.00905 1.91968 A32 1.91063 0.00271 0.00000 0.00917 0.00916 1.91979 A33 1.91063 -0.00712 0.00000 -0.02355 -0.02375 1.88688 A34 1.91063 -0.00122 0.00000 -0.00180 -0.00181 1.90882 A35 1.91063 -0.00583 0.00000 -0.02000 -0.02021 1.89043 A36 1.91063 0.00538 0.00000 0.01990 0.01989 1.93052 A37 1.91063 0.00456 0.00000 0.01038 0.00997 1.92060 A38 1.91063 0.00423 0.00000 0.01507 0.01505 1.92568 D1 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D2 -1.04720 -0.00048 0.00000 -0.00287 -0.00292 -1.05011 D3 1.04720 0.00050 0.00000 0.00296 0.00300 1.05020 D4 1.04720 0.00223 0.00000 0.01093 0.01116 1.05835 D5 3.14159 0.00174 0.00000 0.00802 0.00820 -3.13339 D6 -1.04720 0.00272 0.00000 0.01385 0.01412 -1.03308 D7 -1.04720 -0.00223 0.00000 -0.01095 -0.01117 -1.05837 D8 1.04720 -0.00272 0.00000 -0.01386 -0.01413 1.03307 D9 -3.14159 -0.00174 0.00000 -0.00803 -0.00821 3.13338 D10 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 -1.04720 0.00168 0.00000 0.00724 0.00735 -1.03984 D12 1.04720 -0.00168 0.00000 -0.00716 -0.00727 1.03993 D13 3.14159 0.00011 0.00000 0.00123 0.00121 -3.14038 D14 -0.00000 -0.00001 0.00000 -0.00009 -0.00007 -0.00007 D15 3.14159 0.00012 0.00000 0.00134 0.00132 -3.14028 D16 -0.00000 0.00024 0.00000 0.00266 0.00267 0.00267 D17 3.14159 0.00002 0.00000 0.00119 0.00149 -3.14011 D18 -0.00000 -0.00088 0.00000 -0.00756 -0.00785 -0.00785 D19 3.14159 -0.00297 0.00000 -0.02425 -0.02423 3.11737 D20 -1.04720 0.00198 0.00000 0.00958 0.00974 -1.03746 D21 1.04720 -0.00201 0.00000 -0.01651 -0.01637 1.03083 D22 0.00000 -0.00207 0.00000 -0.01549 -0.01569 -0.01569 D23 2.09440 0.00287 0.00000 0.01834 0.01828 2.11267 D24 -2.09440 -0.00111 0.00000 -0.00776 -0.00783 -2.10222 D25 -1.04720 0.00310 0.00000 0.02093 0.02097 -1.02623 D26 1.04720 0.00187 0.00000 0.01360 0.01370 1.06090 D27 -3.14159 0.00214 0.00000 0.01523 0.01531 -3.12628 D28 3.14159 -0.00142 0.00000 -0.01062 -0.01074 3.13086 D29 -1.04720 -0.00265 0.00000 -0.01795 -0.01800 -1.06520 D30 1.04720 -0.00238 0.00000 -0.01632 -0.01639 1.03080 D31 1.04720 0.00053 0.00000 0.00298 0.00295 1.05014 D32 3.14159 -0.00070 0.00000 -0.00435 -0.00432 3.13727 D33 -1.04720 -0.00043 0.00000 -0.00272 -0.00271 -1.04991 D34 1.04720 -0.00494 0.00000 -0.03230 -0.03222 1.01498 D35 3.14159 -0.00345 0.00000 -0.02345 -0.02348 3.11811 D36 -1.04720 -0.00259 0.00000 -0.01834 -0.01848 -1.06568 D37 3.14159 0.00064 0.00000 0.00385 0.00401 -3.13759 D38 -1.04720 0.00214 0.00000 0.01270 0.01274 -1.03446 D39 1.04720 0.00300 0.00000 0.01780 0.01774 1.06494 D40 -1.04720 -0.00033 0.00000 -0.00287 -0.00277 -1.04997 D41 1.04720 0.00116 0.00000 0.00598 0.00596 1.05316 D42 3.14159 0.00202 0.00000 0.01108 0.01096 -3.13064 Item Value Threshold Converged? Maximum Force 0.081458 0.000450 NO RMS Force 0.015590 0.000300 NO Maximum Displacement 0.276924 0.001800 NO RMS Displacement 0.108688 0.001200 NO Predicted change in Energy=-3.213641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104165 -0.003332 -0.117658 2 6 0 -0.097415 -0.001037 1.409376 3 1 0 0.936057 0.002152 1.758561 4 1 0 -0.607102 0.886001 1.787269 5 1 0 -0.602513 -0.889559 1.789979 6 8 0 -1.501087 -0.007530 -0.553109 7 6 0 -1.702389 -0.010151 -1.959170 8 6 0 -3.127798 -0.012810 -2.405613 9 6 0 -3.314944 -0.016775 -3.699055 10 7 0 -4.736365 -0.017669 -4.220632 11 6 0 -4.744715 0.011774 -5.725757 12 1 0 -4.220246 0.903332 -6.065340 13 1 0 -4.236359 -0.877193 -6.092675 14 1 0 -5.773909 0.026453 -6.082763 15 6 0 -5.468493 -1.233362 -3.719448 16 1 0 -5.444912 -1.217876 -2.632087 17 1 0 -6.497718 -1.210957 -4.081753 18 1 0 -4.956101 -2.118325 -4.090951 19 1 0 -5.217096 0.831423 -3.858638 20 1 0 -2.521038 -0.011202 -4.448390 21 8 0 -0.722922 -0.008724 -2.716564 22 1 0 0.395919 -0.890546 -0.507255 23 1 0 0.391311 0.885281 -0.509875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527051 0.000000 3 H 2.145294 1.090873 0.000000 4 H 2.161621 1.090606 1.778582 0.000000 5 H 2.161673 1.090621 1.778576 1.775569 0.000000 6 O 1.463225 2.412818 3.359105 2.659883 2.659977 7 C 2.438346 3.731371 4.558845 4.004815 4.004898 8 C 3.791726 4.872115 5.818547 4.974136 4.974812 9 C 4.809957 6.037285 6.917871 6.184429 6.184540 10 N 6.188043 7.295007 8.241815 7.345904 7.346862 11 C 7.279129 8.515145 9.396078 8.621466 8.628820 12 H 7.289656 8.584114 9.413448 8.643990 8.832242 13 H 7.317069 8.612740 9.442936 8.852903 8.679933 14 H 8.229785 9.399760 10.320397 9.453682 9.463746 15 C 6.577377 7.528077 8.517825 7.645178 7.358652 16 H 6.026694 6.812477 7.841110 6.881962 6.565919 17 H 7.619051 8.519407 9.531102 8.575664 8.326703 18 H 6.618273 7.638281 8.569174 7.905266 7.419497 19 H 6.390134 7.392977 8.372688 7.289121 7.494200 20 H 4.959494 6.339360 7.104782 6.584191 6.585553 21 O 2.671554 4.173093 4.772743 4.593306 4.593398 22 H 1.090421 2.169811 2.494509 3.070343 2.504826 23 H 1.090396 2.169778 2.494487 2.504735 3.070354 6 7 8 9 10 6 O 0.000000 7 C 1.420400 0.000000 8 C 2.465357 1.493690 0.000000 9 C 3.631409 2.372252 1.306917 0.000000 10 N 4.890588 3.784083 2.425243 1.514094 0.000000 11 C 6.105553 4.841840 3.693018 2.480440 1.505436 12 H 6.213548 4.902519 3.927640 2.695454 2.125457 13 H 6.238976 4.925306 3.945947 2.705318 2.119748 14 H 6.988220 5.795053 4.530439 3.424973 2.132129 15 C 5.221941 4.333402 2.948689 2.473515 1.505028 16 H 4.619614 3.989724 2.621544 2.667926 2.113294 17 H 6.234251 5.379822 3.949856 3.420904 2.132039 18 H 5.376700 4.424425 3.258259 2.695087 2.116095 19 H 5.043717 4.082817 2.681264 2.088801 1.040721 20 H 4.026602 2.620383 2.130985 1.091705 2.227013 21 O 2.299147 1.238145 2.424899 2.771990 4.286027 22 H 2.092953 2.699268 4.097654 4.972079 6.394640 23 H 2.092882 2.699228 4.096891 4.972012 6.393598 11 12 13 14 15 11 C 0.000000 12 H 1.088697 0.000000 13 H 1.087803 1.780808 0.000000 14 H 1.089454 1.784122 1.783461 0.000000 15 C 2.469716 3.409808 2.697632 2.695491 0.000000 16 H 3.401927 4.217411 3.681350 3.682900 1.087727 17 H 2.696450 3.686695 3.044496 2.461529 1.091362 18 H 2.693436 3.683762 2.462790 3.039111 1.087989 19 H 2.093109 2.422481 2.978613 2.429969 2.084685 20 H 2.564553 2.517580 2.529020 3.640571 3.272999 21 O 5.022996 4.927213 4.949405 6.070009 5.002596 22 H 7.380587 7.444413 7.256384 8.366239 6.695300 23 H 7.372056 7.220109 7.462527 8.354915 7.009088 16 17 18 19 20 16 H 0.000000 17 H 1.791642 0.000000 18 H 1.782703 1.788850 0.000000 19 H 2.399157 2.420969 2.970370 0.000000 20 H 3.647472 4.169870 3.239947 2.885576 0.000000 21 O 4.875077 6.054534 4.925359 4.712513 2.496488 22 H 6.223934 7.771868 6.557015 6.760391 4.981409 23 H 6.556565 8.038113 7.102153 6.532331 4.979695 21 22 23 21 O 0.000000 22 H 2.628776 0.000000 23 H 2.628733 1.775834 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.342858 -0.259613 0.114716 2 6 0 4.469943 0.739810 -0.135723 3 1 0 5.425372 0.253195 0.065187 4 1 0 4.450114 1.078419 -1.172242 5 1 0 4.361231 1.603218 0.521668 6 8 0 2.078284 0.422141 -0.162937 7 6 0 0.908588 -0.362906 0.018857 8 6 0 -0.383241 0.330879 -0.265661 9 6 0 -1.460663 -0.389466 -0.097443 10 7 0 -2.804927 0.251597 -0.370338 11 6 0 -3.915310 -0.741707 -0.154155 12 1 0 -3.763192 -1.592433 -0.816263 13 1 0 -3.888417 -1.071602 0.882070 14 1 0 -4.872650 -0.268495 -0.369744 15 6 0 -2.995793 1.448468 0.521950 16 1 0 -2.179801 2.143028 0.335152 17 1 0 -3.956641 1.915926 0.299853 18 1 0 -2.969330 1.111575 1.556126 19 1 0 -2.818877 0.570947 -1.360753 20 1 0 -1.474482 -1.433762 0.220480 21 8 0 1.014061 -1.539732 0.388936 22 1 0 3.347584 -0.599224 1.150891 23 1 0 3.436534 -1.124028 -0.543292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0175755 0.4583992 0.4246336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 517.0369721435 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.57D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001089 -0.000027 -0.001832 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.800531384 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0048 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 -0.012063515 -0.000003663 0.002767130 2 6 -0.003018184 -0.000014231 -0.009738604 3 1 0.000533631 0.000002266 0.001678071 4 1 0.000216294 -0.000134348 0.001582117 5 1 0.000218174 0.000134100 0.001588800 6 8 -0.002393043 -0.000141614 -0.032943437 7 6 0.029603592 0.000049490 -0.003299425 8 6 -0.005585465 0.001935880 0.027284289 9 6 0.021179055 0.003194447 0.010571244 10 7 -0.003333495 -0.003498037 -0.011986670 11 6 -0.004357140 0.004426122 0.004571244 12 1 0.000585097 -0.000584173 0.000832208 13 1 0.000358856 0.000494151 0.001186552 14 1 0.000265142 -0.000220601 0.000297253 15 6 -0.005777345 0.003697068 0.001567224 16 1 0.003294309 0.001240336 -0.000893445 17 1 -0.000014986 0.000853808 -0.000963825 18 1 0.001195949 0.001414799 -0.000006099 19 1 0.008321596 -0.012646353 -0.002379439 20 1 -0.009555734 -0.000121114 -0.009987721 21 8 -0.019865053 -0.000070477 0.023283446 22 1 0.000100561 0.000616192 -0.002506643 23 1 0.000091703 -0.000624049 -0.002504268 ------------------------------------------------------------------- Cartesian Forces: Max 0.032943437 RMS 0.008737071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041983507 RMS 0.006902886 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-02 DEPred=-3.21D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3260D-01 Trust test= 1.04D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00299 0.00369 0.00369 0.01104 0.03293 Eigenvalues --- 0.03992 0.04644 0.05163 0.05538 0.05593 Eigenvalues --- 0.05629 0.05727 0.05756 0.05803 0.05847 Eigenvalues --- 0.05949 0.10905 0.13460 0.15235 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.16411 0.17728 Eigenvalues --- 0.21963 0.22169 0.23422 0.25000 0.25000 Eigenvalues --- 0.26430 0.28479 0.29368 0.29708 0.30367 Eigenvalues --- 0.30531 0.31593 0.33114 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34890 Eigenvalues --- 0.37181 0.65013 0.74211 RFO step: Lambda=-3.72782917D-03 EMin= 2.29914611D-03 Quartic linear search produced a step of 0.59634. Iteration 1 RMS(Cart)= 0.08910330 RMS(Int)= 0.00236590 Iteration 2 RMS(Cart)= 0.00361464 RMS(Int)= 0.00029827 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00029824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88571 -0.00490 -0.01459 -0.00033 -0.01492 2.87079 R2 2.76509 -0.01541 -0.04144 -0.00201 -0.04346 2.72164 R3 2.06060 0.00044 0.00047 0.00118 0.00165 2.06225 R4 2.06055 0.00043 0.00045 0.00119 0.00164 2.06219 R5 2.06145 0.00104 0.00098 0.00302 0.00401 2.06546 R6 2.06095 0.00034 0.00068 0.00035 0.00103 2.06198 R7 2.06098 0.00034 0.00070 0.00035 0.00105 2.06203 R8 2.68417 -0.04198 -0.08970 -0.04631 -0.13601 2.54815 R9 2.82267 -0.01228 -0.05219 0.02771 -0.02448 2.79819 R10 2.33976 -0.02996 -0.04153 -0.00234 -0.04387 2.29588 R11 2.46971 0.00538 -0.00235 0.01672 0.01437 2.48409 R12 2.86122 0.00218 -0.00666 0.02323 0.01657 2.87779 R13 2.06302 -0.00009 0.00192 -0.00374 -0.00182 2.06120 R14 2.84486 -0.00679 -0.01641 -0.00574 -0.02215 2.82271 R15 2.84409 -0.00529 -0.01687 0.00287 -0.01400 2.83009 R16 1.96668 -0.01499 -0.03300 -0.00757 -0.04056 1.92611 R17 2.05734 -0.00046 -0.00147 0.00047 -0.00100 2.05634 R18 2.05565 -0.00064 -0.00248 0.00139 -0.00108 2.05457 R19 2.05877 -0.00035 -0.00062 -0.00053 -0.00114 2.05763 R20 2.05551 -0.00080 -0.00256 0.00078 -0.00178 2.05372 R21 2.06238 0.00035 0.00154 -0.00106 0.00048 2.06285 R22 2.05600 -0.00059 -0.00227 0.00126 -0.00100 2.05500 A1 1.87740 -0.00218 -0.01982 0.02937 0.00956 1.88695 A2 1.93530 0.00250 0.01471 -0.00693 0.00757 1.94287 A3 1.93528 0.00250 0.01470 -0.00690 0.00760 1.94288 A4 1.90622 -0.00041 -0.00263 0.00425 0.00167 1.90789 A5 1.90615 -0.00042 -0.00267 0.00418 0.00156 1.90771 A6 1.90304 -0.00204 -0.00453 -0.02294 -0.02777 1.87527 A7 1.90105 0.00135 -0.00571 0.02741 0.02162 1.92267 A8 1.92373 0.00164 0.00781 -0.00240 0.00533 1.92906 A9 1.92378 0.00165 0.00784 -0.00242 0.00535 1.92913 A10 1.90653 -0.00155 -0.00245 -0.00827 -0.01080 1.89573 A11 1.90650 -0.00156 -0.00246 -0.00831 -0.01085 1.89565 A12 1.90209 -0.00158 -0.00509 -0.00620 -0.01137 1.89072 A13 2.01518 -0.00651 -0.04724 0.04927 0.00203 2.01721 A14 2.01652 -0.01929 -0.04644 -0.03249 -0.07923 1.93730 A15 2.08682 0.00231 -0.00452 0.02316 0.01835 2.10517 A16 2.17984 0.01697 0.05095 0.00939 0.06003 2.23987 A17 2.01802 -0.01231 -0.04555 0.00961 -0.03594 1.98208 A18 2.06617 -0.00381 -0.01683 0.00644 -0.01050 2.05567 A19 2.18360 0.01615 0.05320 0.03386 0.08691 2.27051 A20 2.03338 -0.01235 -0.03639 -0.04047 -0.07695 1.95643 A21 1.92795 0.00230 0.01032 0.01589 0.02544 1.95338 A22 1.92031 0.00088 0.00577 0.00978 0.01441 1.93473 A23 1.88951 -0.00272 -0.01260 -0.02665 -0.03902 1.85049 A24 1.92414 0.00116 0.00806 0.01194 0.01913 1.94328 A25 1.90629 -0.00043 -0.00259 -0.00455 -0.00667 1.89963 A26 1.89493 -0.00134 -0.00936 -0.00764 -0.01686 1.87807 A27 1.90202 -0.00089 -0.00514 0.00264 -0.00254 1.89948 A28 1.89511 -0.00150 -0.00926 0.00523 -0.00408 1.89103 A29 1.91042 0.00033 -0.00013 0.00519 0.00506 1.91548 A30 1.91654 0.00053 0.00352 -0.00619 -0.00276 1.91378 A31 1.91968 0.00076 0.00539 -0.00231 0.00308 1.92276 A32 1.91979 0.00073 0.00546 -0.00436 0.00110 1.92089 A33 1.88688 -0.00369 -0.01416 -0.00475 -0.01910 1.86779 A34 1.90882 -0.00035 -0.00108 0.00246 0.00138 1.91020 A35 1.89043 -0.00191 -0.01205 0.00674 -0.00550 1.88493 A36 1.93052 0.00278 0.01186 0.00468 0.01654 1.94706 A37 1.92060 0.00141 0.00594 -0.00620 -0.00067 1.91993 A38 1.92568 0.00154 0.00897 -0.00286 0.00610 1.93178 D1 -3.14155 0.00000 0.00002 0.00007 0.00009 -3.14146 D2 -1.05011 -0.00007 -0.00174 0.00550 0.00376 -1.04635 D3 1.05020 0.00008 0.00179 -0.00532 -0.00353 1.04667 D4 1.05835 0.00040 0.00665 -0.01919 -0.01243 1.04592 D5 -3.13339 0.00033 0.00489 -0.01376 -0.00877 3.14103 D6 -1.03308 0.00047 0.00842 -0.02457 -0.01605 -1.04913 D7 -1.05837 -0.00040 -0.00666 0.01926 0.01249 -1.04588 D8 1.03307 -0.00048 -0.00843 0.02469 0.01616 1.04923 D9 3.13338 -0.00033 -0.00490 0.01388 0.00887 -3.14093 D10 -3.14158 0.00000 0.00001 0.00012 0.00012 -3.14146 D11 -1.03984 0.00149 0.00439 0.01154 0.01599 -1.02385 D12 1.03993 -0.00149 -0.00434 -0.01131 -0.01571 1.02421 D13 -3.14038 -0.00002 0.00072 -0.02170 -0.02060 3.12220 D14 -0.00007 0.00009 -0.00004 0.02192 0.02149 0.02142 D15 -3.14028 0.00010 0.00079 0.00326 0.00438 -3.13590 D16 0.00267 0.00000 0.00159 -0.04301 -0.04175 -0.03908 D17 -3.14011 0.00028 0.00089 0.01355 0.01562 -3.12448 D18 -0.00785 -0.00068 -0.00468 -0.00862 -0.01448 -0.02233 D19 3.11737 -0.00249 -0.01445 -0.09506 -0.10927 3.00810 D20 -1.03746 0.00108 0.00581 -0.06301 -0.05660 -1.09406 D21 1.03083 -0.00165 -0.00976 -0.08247 -0.09164 0.93919 D22 -0.01569 -0.00176 -0.00935 -0.07517 -0.08525 -0.10093 D23 2.11267 0.00181 0.01090 -0.04312 -0.03257 2.08010 D24 -2.10222 -0.00092 -0.00467 -0.06259 -0.06762 -2.16984 D25 -1.02623 0.00232 0.01251 0.01984 0.03253 -0.99369 D26 1.06090 0.00156 0.00817 0.01697 0.02538 1.08628 D27 -3.12628 0.00174 0.00913 0.01791 0.02725 -3.09903 D28 3.13086 -0.00109 -0.00640 -0.01101 -0.01766 3.11320 D29 -1.06520 -0.00185 -0.01074 -0.01388 -0.02481 -1.09001 D30 1.03080 -0.00167 -0.00978 -0.01294 -0.02294 1.00787 D31 1.05014 0.00012 0.00176 -0.00606 -0.00433 1.04582 D32 3.13727 -0.00064 -0.00258 -0.00893 -0.01148 3.12579 D33 -1.04991 -0.00046 -0.00162 -0.00799 -0.00961 -1.05952 D34 1.01498 -0.00366 -0.01921 -0.04318 -0.06235 0.95263 D35 3.11811 -0.00271 -0.01400 -0.03892 -0.05301 3.06510 D36 -1.06568 -0.00220 -0.01102 -0.03689 -0.04811 -1.11379 D37 -3.13759 0.00058 0.00239 -0.00886 -0.00624 3.13936 D38 -1.03446 0.00152 0.00760 -0.00460 0.00310 -1.03136 D39 1.06494 0.00204 0.01058 -0.00257 0.00800 1.07293 D40 -1.04997 -0.00008 -0.00165 -0.01201 -0.01357 -1.06354 D41 1.05316 0.00086 0.00355 -0.00775 -0.00423 1.04893 D42 -3.13064 0.00138 0.00653 -0.00572 0.00067 -3.12996 Item Value Threshold Converged? Maximum Force 0.041984 0.000450 NO RMS Force 0.006903 0.000300 NO Maximum Displacement 0.240815 0.001800 NO RMS Displacement 0.089381 0.001200 NO Predicted change in Energy=-1.007594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141474 -0.007316 -0.159878 2 6 0 -0.185196 0.041683 1.357857 3 1 0 0.829225 0.028578 1.764567 4 1 0 -0.684797 0.950491 1.697092 5 1 0 -0.729947 -0.817283 1.752947 6 8 0 -1.496414 0.012115 -0.647750 7 6 0 -1.632949 -0.026833 -1.988679 8 6 0 -3.061941 -0.029155 -2.376697 9 6 0 -3.253499 -0.073393 -3.676434 10 7 0 -4.689458 -0.056777 -4.183247 11 6 0 -4.754649 0.073425 -5.669846 12 1 0 -4.225588 0.976744 -5.966866 13 1 0 -4.271608 -0.794989 -6.110977 14 1 0 -5.794265 0.125053 -5.989416 15 6 0 -5.436269 -1.265053 -3.708693 16 1 0 -5.341759 -1.292584 -2.626377 17 1 0 -6.480454 -1.191767 -4.018417 18 1 0 -4.966792 -2.143289 -4.145565 19 1 0 -5.127199 0.761467 -3.761654 20 1 0 -2.530408 -0.089227 -4.492892 21 8 0 -0.656586 -0.097169 -2.708275 22 1 0 0.356530 -0.911699 -0.513445 23 1 0 0.401497 0.846346 -0.568903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519155 0.000000 3 H 2.155698 1.092994 0.000000 4 H 2.158920 1.091153 1.773905 0.000000 5 H 2.158992 1.091178 1.773875 1.769232 0.000000 6 O 1.440229 2.396377 3.350842 2.652839 2.653058 7 C 2.359956 3.646914 4.489123 3.929258 3.929375 8 C 3.666591 4.714613 5.682832 4.817290 4.807630 9 C 4.696300 5.896763 6.803200 6.043290 6.033230 10 N 6.072405 7.141561 8.114163 7.185422 7.175966 11 C 7.186630 8.382692 9.297966 8.461958 8.490551 12 H 7.167250 8.417284 9.285754 8.442402 8.662191 13 H 7.286563 8.554663 9.419180 8.768002 8.624683 14 H 8.121273 9.243972 10.198244 9.266629 9.299435 15 C 6.496987 7.412911 8.419411 7.530448 7.223536 16 H 5.897330 6.651656 7.688101 6.738774 6.377555 17 H 7.514913 8.369946 9.400189 8.417004 8.155809 18 H 6.613000 7.610874 8.558065 7.876776 7.382519 19 H 6.198490 7.151984 8.158139 7.040496 7.227662 20 H 4.948608 6.304634 7.103296 6.542415 6.540812 21 O 2.601488 4.095720 4.714845 4.528317 4.519563 22 H 1.091294 2.168910 2.509362 3.072228 2.515129 23 H 1.091264 2.168893 2.509339 2.515078 3.072265 6 7 8 9 10 6 O 0.000000 7 C 1.348425 0.000000 8 C 2.332775 1.480736 0.000000 9 C 3.502512 2.340271 1.314522 0.000000 10 N 4.764453 3.762880 2.431706 1.522863 0.000000 11 C 5.986761 4.827634 3.704135 2.499740 1.493714 12 H 6.055733 4.853341 3.905793 2.700708 2.112970 13 H 6.180612 4.954384 3.999330 2.735735 2.106110 14 H 6.856944 5.774557 4.532230 3.441621 2.125066 15 C 5.150048 4.353950 2.989831 2.487082 1.497617 16 H 4.517066 3.970397 2.618428 2.636262 2.092022 17 H 6.136073 5.382863 3.966503 3.432339 2.126743 18 H 5.378104 4.499561 3.350659 2.727623 2.105199 19 H 4.841542 3.996828 2.609306 2.053048 1.019255 20 H 3.983030 2.660904 2.182754 1.090740 2.181382 21 O 2.227784 1.214929 2.429054 2.771616 4.294325 22 H 2.074818 2.630082 3.992059 4.872326 6.297645 23 H 2.074662 2.630052 4.003751 4.884840 6.308481 11 12 13 14 15 11 C 0.000000 12 H 1.088169 0.000000 13 H 1.087229 1.778180 0.000000 14 H 1.088849 1.785115 1.783182 0.000000 15 C 2.470273 3.404519 2.710786 2.694856 0.000000 16 H 3.387238 4.189816 3.679030 3.677565 1.086784 17 H 2.703022 3.685555 3.068426 2.467732 1.091615 18 H 2.698566 3.687971 2.482749 3.038070 1.087457 19 H 2.062375 2.392113 2.945150 2.411000 2.050638 20 H 2.521691 2.486470 2.479531 3.596980 3.231340 21 O 5.059064 4.950705 5.013353 6.100083 5.020972 22 H 7.326875 7.368977 7.263996 8.300204 6.625027 23 H 7.294029 7.110902 7.432796 8.263757 6.956708 16 17 18 19 20 16 H 0.000000 17 H 1.801268 0.000000 18 H 1.781076 1.792410 0.000000 19 H 2.356696 2.390053 2.934404 0.000000 20 H 3.582686 4.128387 3.205585 2.828729 0.000000 21 O 4.835967 6.068942 4.983000 4.672606 2.587688 22 H 6.089339 7.688148 6.561011 6.589509 4.984663 23 H 6.464766 7.963309 7.109778 6.384930 4.986887 21 22 23 21 O 0.000000 22 H 2.550910 0.000000 23 H 2.566451 1.759493 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.280896 -0.235532 0.102801 2 6 0 4.365274 0.789723 -0.181470 3 1 0 5.350883 0.359751 0.014323 4 1 0 4.325594 1.109575 -1.223935 5 1 0 4.236573 1.668617 0.452289 6 8 0 2.005085 0.375025 -0.168837 7 6 0 0.928380 -0.410461 0.036023 8 6 0 -0.325802 0.323865 -0.247481 9 6 0 -1.409990 -0.394602 -0.056938 10 7 0 -2.754820 0.260365 -0.342531 11 6 0 -3.880263 -0.718362 -0.260976 12 1 0 -3.687913 -1.533514 -0.955700 13 1 0 -3.924163 -1.105644 0.753989 14 1 0 -4.817004 -0.223695 -0.512795 15 6 0 -2.982103 1.429205 0.565772 16 1 0 -2.127015 2.090455 0.453201 17 1 0 -3.913520 1.927574 0.290610 18 1 0 -3.032643 1.056892 1.586257 19 1 0 -2.697296 0.617154 -1.295565 20 1 0 -1.517896 -1.434455 0.254152 21 8 0 1.060247 -1.546560 0.445830 22 1 0 3.309247 -0.565027 1.142778 23 1 0 3.397887 -1.120980 -0.524218 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9659881 0.4723360 0.4372938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.8056366854 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.02D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004196 0.000342 -0.001921 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.809044273 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0040 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 0.001121796 0.000188047 0.004323002 2 6 -0.002051984 0.000021391 -0.002862956 3 1 -0.000252564 -0.000016811 -0.000443939 4 1 0.000044168 0.000189533 0.000871126 5 1 0.000037373 -0.000137738 0.000857872 6 8 0.003257292 0.002029874 0.008497990 7 6 -0.002558042 -0.006318184 -0.000996100 8 6 -0.010078519 0.003165936 -0.002778310 9 6 0.011061445 0.002786276 0.007059083 10 7 -0.001540807 -0.006965360 -0.008834732 11 6 -0.001224410 0.002130913 0.002548782 12 1 0.000431704 -0.000137288 0.000117488 13 1 0.000296670 -0.000040871 -0.000197797 14 1 -0.000056084 -0.000225614 0.000126654 15 6 -0.002365870 0.001879556 0.000591155 16 1 0.001005317 0.000220131 0.000164053 17 1 0.000238663 -0.000021855 0.000067448 18 1 0.000407021 -0.000108609 -0.000189135 19 1 0.000541873 0.000583753 0.002914583 20 1 -0.003463474 -0.000941069 -0.003121059 21 8 0.005629410 0.001773256 -0.006341564 22 1 -0.000314944 -0.000343388 -0.001206558 23 1 -0.000166034 0.000288123 -0.001167086 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061445 RMS 0.003253891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009054742 RMS 0.001877028 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.51D-03 DEPred=-1.01D-02 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 8.4853D-01 1.0010D+00 Trust test= 8.45D-01 RLast= 3.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00315 0.00369 0.00369 0.01242 0.03291 Eigenvalues --- 0.03620 0.04632 0.05023 0.05533 0.05560 Eigenvalues --- 0.05581 0.05706 0.05727 0.05824 0.05885 Eigenvalues --- 0.06087 0.10978 0.13533 0.14549 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16121 0.16944 0.18220 Eigenvalues --- 0.21743 0.22071 0.24106 0.24994 0.25119 Eigenvalues --- 0.26472 0.28405 0.29453 0.29970 0.30367 Eigenvalues --- 0.30725 0.32631 0.34767 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34827 0.36643 Eigenvalues --- 0.41459 0.65092 0.78284 RFO step: Lambda=-4.66326444D-03 EMin= 2.27427465D-03 Quartic linear search produced a step of -0.00374. Iteration 1 RMS(Cart)= 0.19169894 RMS(Int)= 0.02332516 Iteration 2 RMS(Cart)= 0.10423618 RMS(Int)= 0.00933821 Iteration 3 RMS(Cart)= 0.00721941 RMS(Int)= 0.00899338 Iteration 4 RMS(Cart)= 0.00020560 RMS(Int)= 0.00899326 Iteration 5 RMS(Cart)= 0.00001082 RMS(Int)= 0.00899326 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00899326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87079 -0.00151 0.00006 -0.00896 -0.00891 2.86188 R2 2.72164 -0.00137 0.00016 -0.01524 -0.01507 2.70657 R3 2.06225 0.00053 -0.00001 0.00177 0.00176 2.06401 R4 2.06219 0.00058 -0.00001 0.00190 0.00189 2.06408 R5 2.06546 -0.00040 -0.00001 -0.00038 -0.00039 2.06507 R6 2.06198 0.00041 -0.00000 0.00136 0.00135 2.06333 R7 2.06203 0.00040 -0.00000 0.00134 0.00134 2.06337 R8 2.54815 0.00905 0.00051 -0.00389 -0.00338 2.54477 R9 2.79819 0.00498 0.00009 0.00715 0.00724 2.80543 R10 2.29588 0.00818 0.00016 -0.00049 -0.00033 2.29556 R11 2.48409 -0.00198 -0.00005 -0.00098 -0.00103 2.48306 R12 2.87779 0.00300 -0.00006 0.01126 0.01120 2.88900 R13 2.06120 0.00005 0.00001 0.00008 0.00008 2.06128 R14 2.82271 -0.00241 0.00008 -0.01279 -0.01270 2.81001 R15 2.83009 -0.00103 0.00005 -0.00725 -0.00720 2.82288 R16 1.92611 0.00144 0.00015 -0.00608 -0.00593 1.92019 R17 2.05634 0.00006 0.00000 -0.00014 -0.00013 2.05621 R18 2.05457 0.00024 0.00000 0.00024 0.00024 2.05481 R19 2.05763 0.00001 0.00000 -0.00023 -0.00022 2.05740 R20 2.05372 0.00025 0.00001 0.00012 0.00013 2.05385 R21 2.06285 -0.00025 -0.00000 -0.00045 -0.00045 2.06241 R22 2.05500 0.00034 0.00000 0.00053 0.00054 2.05553 A1 1.88695 -0.00180 -0.00004 -0.00991 -0.00990 1.87705 A2 1.94287 0.00139 -0.00003 0.01302 0.01293 1.95580 A3 1.94288 0.00127 -0.00003 0.01253 0.01244 1.95532 A4 1.90789 -0.00017 -0.00001 -0.00626 -0.00622 1.90167 A5 1.90771 -0.00003 -0.00001 -0.00486 -0.00483 1.90288 A6 1.87527 -0.00067 0.00010 -0.00495 -0.00499 1.87028 A7 1.92267 -0.00092 -0.00008 -0.00441 -0.00448 1.91819 A8 1.92906 0.00109 -0.00002 0.00898 0.00893 1.93799 A9 1.92913 0.00105 -0.00002 0.00867 0.00862 1.93775 A10 1.89573 -0.00026 0.00004 -0.00490 -0.00484 1.89089 A11 1.89565 -0.00025 0.00004 -0.00499 -0.00494 1.89072 A12 1.89072 -0.00075 0.00004 -0.00378 -0.00381 1.88691 A13 2.01721 0.00384 -0.00001 0.00964 0.00964 2.02685 A14 1.93730 0.00005 0.00030 -0.00961 -0.05790 1.87940 A15 2.10517 0.00203 -0.00007 0.01761 -0.03389 2.07128 A16 2.23987 -0.00189 -0.00022 0.01521 -0.03566 2.20421 A17 1.98208 -0.00156 0.00013 -0.01657 -0.01643 1.96564 A18 2.05567 -0.00423 0.00004 -0.02176 -0.02173 2.03395 A19 2.27051 0.00690 -0.00032 0.05704 0.05671 2.32722 A20 1.95643 -0.00266 0.00029 -0.03502 -0.03474 1.92169 A21 1.95338 0.00088 -0.00010 0.02095 0.02030 1.97368 A22 1.93473 0.00003 -0.00005 0.01166 0.01080 1.94553 A23 1.85049 -0.00141 0.00015 -0.03730 -0.03705 1.81345 A24 1.94328 0.00086 -0.00007 0.02110 0.02049 1.96377 A25 1.89963 0.00011 0.00002 -0.00254 -0.00218 1.89745 A26 1.87807 -0.00065 0.00006 -0.01883 -0.01872 1.85935 A27 1.89948 -0.00026 0.00001 -0.00270 -0.00270 1.89678 A28 1.89103 0.00016 0.00002 -0.00139 -0.00138 1.88965 A29 1.91548 -0.00013 -0.00002 0.00076 0.00074 1.91622 A30 1.91378 -0.00016 0.00001 -0.00255 -0.00255 1.91123 A31 1.92276 0.00035 -0.00001 0.00442 0.00441 1.92717 A32 1.92089 0.00003 -0.00000 0.00131 0.00131 1.92220 A33 1.86779 -0.00109 0.00007 -0.01162 -0.01157 1.85621 A34 1.91020 0.00037 -0.00001 0.00364 0.00364 1.91384 A35 1.88493 -0.00039 0.00002 -0.00538 -0.00540 1.87953 A36 1.94706 0.00058 -0.00006 0.00903 0.00898 1.95604 A37 1.91993 0.00027 0.00000 -0.00093 -0.00101 1.91892 A38 1.93178 0.00018 -0.00002 0.00431 0.00429 1.93607 D1 -3.14146 -0.00004 -0.00000 -0.00082 -0.00082 3.14091 D2 -1.04635 -0.00026 -0.00001 -0.00401 -0.00405 -1.05041 D3 1.04667 0.00019 0.00001 0.00269 0.00272 1.04940 D4 1.04592 0.00048 0.00005 0.00537 0.00547 1.05139 D5 3.14103 0.00027 0.00003 0.00218 0.00224 -3.13992 D6 -1.04913 0.00072 0.00006 0.00888 0.00901 -1.04012 D7 -1.04588 -0.00047 -0.00005 -0.00558 -0.00568 -1.05155 D8 1.04923 -0.00068 -0.00006 -0.00878 -0.00891 1.04032 D9 -3.14093 -0.00023 -0.00003 -0.00207 -0.00213 3.14012 D10 -3.14146 -0.00004 -0.00000 -0.00240 -0.00240 3.13932 D11 -1.02385 0.00045 -0.00006 0.00367 0.00361 -1.02024 D12 1.02421 -0.00047 0.00006 -0.00870 -0.00864 1.01557 D13 3.12220 0.00225 0.00008 0.28367 0.27130 -2.88968 D14 0.02142 -0.00215 -0.00008 -0.27162 -0.25926 -0.23784 D15 -3.13590 -0.00278 -0.00002 -0.34762 -0.33409 2.81320 D16 -0.03908 0.00217 0.00016 0.26164 0.24825 0.20917 D17 -3.12448 -0.00081 -0.00006 -0.02458 -0.02482 3.13388 D18 -0.02233 -0.00076 0.00005 -0.01649 -0.01626 -0.03859 D19 3.00810 -0.00126 0.00041 -0.12347 -0.12325 2.88485 D20 -1.09406 0.00054 0.00021 -0.07134 -0.07117 -1.16523 D21 0.93919 -0.00101 0.00034 -0.10892 -0.10858 0.83062 D22 -0.10093 -0.00152 0.00032 -0.13218 -0.13189 -0.23283 D23 2.08010 0.00028 0.00012 -0.08005 -0.07982 2.00028 D24 -2.16984 -0.00127 0.00025 -0.11763 -0.11722 -2.28706 D25 -0.99369 0.00097 -0.00012 0.02984 0.02987 -0.96382 D26 1.08628 0.00073 -0.00009 0.02444 0.02450 1.11078 D27 -3.09903 0.00078 -0.00010 0.02564 0.02569 -3.07334 D28 3.11320 -0.00038 0.00007 -0.01732 -0.01740 3.09580 D29 -1.09001 -0.00063 0.00009 -0.02273 -0.02278 -1.11279 D30 1.00787 -0.00057 0.00009 -0.02153 -0.02159 0.98628 D31 1.04582 -0.00017 0.00002 -0.00522 -0.00522 1.04060 D32 3.12579 -0.00042 0.00004 -0.01063 -0.01059 3.11520 D33 -1.05952 -0.00036 0.00004 -0.00943 -0.00940 -1.06892 D34 0.95263 -0.00165 0.00023 -0.05930 -0.05909 0.89354 D35 3.06510 -0.00139 0.00020 -0.05329 -0.05314 3.01196 D36 -1.11379 -0.00118 0.00018 -0.04918 -0.04907 -1.16286 D37 3.13936 0.00015 0.00002 -0.00754 -0.00740 3.13196 D38 -1.03136 0.00042 -0.00001 -0.00152 -0.00145 -1.03280 D39 1.07293 0.00062 -0.00003 0.00259 0.00262 1.07556 D40 -1.06354 0.00038 0.00005 -0.01013 -0.01009 -1.07364 D41 1.04893 0.00065 0.00002 -0.00412 -0.00414 1.04479 D42 -3.12996 0.00085 -0.00000 -0.00000 -0.00007 -3.13004 Item Value Threshold Converged? Maximum Force 0.009055 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 1.022138 0.001800 NO RMS Displacement 0.282980 0.001200 NO Predicted change in Energy=-2.618866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146179 -0.039997 -0.182333 2 6 0 -0.232154 0.312619 1.287975 3 1 0 0.770445 0.477147 1.690353 4 1 0 -0.816663 1.222349 1.439361 5 1 0 -0.702743 -0.491811 1.856879 6 8 0 -1.482181 -0.244985 -0.656069 7 6 0 -1.606979 -0.567725 -1.957487 8 6 0 -3.032871 -0.391148 -2.331108 9 6 0 -3.206529 -0.291822 -3.629766 10 7 0 -4.645735 -0.117501 -4.115052 11 6 0 -4.733595 0.330399 -5.530259 12 1 0 -4.155439 1.245302 -5.642725 13 1 0 -4.309151 -0.447130 -6.160848 14 1 0 -5.774546 0.503535 -5.798179 15 6 0 -5.463930 -1.338821 -3.849744 16 1 0 -5.320181 -1.581392 -2.800104 17 1 0 -6.510587 -1.137645 -4.084575 18 1 0 -5.073051 -2.140264 -4.472708 19 1 0 -5.017830 0.615252 -3.517460 20 1 0 -2.520996 -0.282032 -4.478152 21 8 0 -0.648457 -0.420524 -2.689060 22 1 0 0.434200 -0.949425 -0.352804 23 1 0 0.321154 0.754989 -0.767687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514443 0.000000 3 H 2.148160 1.092786 0.000000 4 H 2.161703 1.091869 1.771224 0.000000 5 H 2.161547 1.091886 1.771128 1.767949 0.000000 6 O 1.432253 2.377562 3.331891 2.643258 2.642604 7 C 2.358730 3.632929 4.477794 3.920145 3.920815 8 C 3.615734 4.630018 5.602794 4.661693 4.793627 9 C 4.616703 5.778965 6.686651 5.805189 6.034253 10 N 5.976478 6.989807 7.961868 6.878117 7.165979 11 C 7.055628 8.170166 9.080376 8.044472 8.455389 12 H 6.895074 8.018521 8.867267 7.829681 8.436986 13 H 7.296488 8.525497 9.396698 8.529233 8.791594 14 H 7.969421 8.998230 9.945638 8.802232 9.236548 15 C 6.589030 7.516309 8.535681 7.492083 7.480098 16 H 5.999910 6.796153 7.842035 6.790854 6.647963 17 H 7.545728 8.389653 9.432432 8.276727 8.333608 18 H 6.862398 7.914316 8.887103 8.023500 7.866426 19 H 5.940152 6.788703 7.787459 6.525982 6.980622 20 H 4.914509 6.232225 7.032808 6.339154 6.594139 21 O 2.584718 4.065418 4.690241 4.446481 4.546822 22 H 1.092227 2.174613 2.514490 3.081091 2.526806 23 H 1.092264 2.174301 2.514163 2.526681 3.080783 6 7 8 9 10 6 O 0.000000 7 C 1.346634 0.000000 8 C 2.287304 1.484567 0.000000 9 C 3.437796 2.330493 1.313977 0.000000 10 N 4.689231 3.753908 2.420469 1.528792 0.000000 11 C 5.887316 4.831879 3.694274 2.516141 1.486992 12 H 5.850983 4.833497 3.860691 2.704660 2.105090 13 H 6.191544 4.998452 4.037194 2.765190 2.099340 14 H 6.739879 5.767766 4.509747 3.453885 2.119627 15 C 5.220188 4.364779 3.019005 2.498091 1.493806 16 H 4.594901 3.940227 2.620768 2.611293 2.080130 17 H 6.151126 5.375377 3.965654 3.440794 2.125864 18 H 5.572536 4.562112 3.436305 2.758839 2.098115 19 H 4.629080 3.932792 2.521970 2.028844 1.016119 20 H 3.960912 2.696442 2.209914 1.090785 2.161812 21 O 2.204306 1.214756 2.411311 2.728594 4.254821 22 H 2.064152 2.624331 4.030626 4.942250 6.375919 23 H 2.065048 2.623527 3.873938 4.661744 6.052774 11 12 13 14 15 11 C 0.000000 12 H 1.088099 0.000000 13 H 1.087357 1.776627 0.000000 14 H 1.088731 1.787705 1.784005 0.000000 15 C 2.478672 3.406556 2.733099 2.699474 0.000000 16 H 3.384195 4.174603 3.688269 3.679922 1.086852 17 H 2.720819 3.694995 3.103875 2.484285 1.091378 18 H 2.708841 3.697703 2.509993 3.039513 1.087741 19 H 2.052630 2.378536 2.935708 2.405573 2.031704 20 H 2.525391 2.521980 2.460940 3.597940 3.189446 21 O 5.032360 4.878323 5.045265 6.066077 5.037781 22 H 7.426311 7.339270 7.515654 8.385209 6.867908 23 H 6.957935 6.636738 7.209092 7.907379 6.881157 16 17 18 19 20 16 H 0.000000 17 H 1.806611 0.000000 18 H 1.780734 1.795104 0.000000 19 H 2.330507 2.371201 2.916919 0.000000 20 H 3.512779 4.099245 3.156904 2.821742 0.000000 21 O 4.815075 6.068466 5.071088 4.566234 2.593536 22 H 6.285027 7.886165 6.980080 6.495221 5.118309 23 H 6.435375 7.826653 7.155915 6.007123 4.787565 21 22 23 21 O 0.000000 22 H 2.628683 0.000000 23 H 2.452275 1.757821 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.255699 -0.242179 0.012274 2 6 0 4.284816 0.743407 -0.500637 3 1 0 5.272923 0.276854 -0.513089 4 1 0 4.045248 1.067817 -1.515301 5 1 0 4.331103 1.628729 0.136761 6 8 0 1.985178 0.418963 0.008481 7 6 0 0.936109 -0.309822 0.434804 8 6 0 -0.301959 0.402995 0.031047 9 6 0 -1.358959 -0.377559 0.035716 10 7 0 -2.687407 0.269255 -0.356791 11 6 0 -3.750915 -0.723532 -0.664152 12 1 0 -3.385733 -1.397579 -1.436333 13 1 0 -3.961784 -1.288347 0.240759 14 1 0 -4.648768 -0.209091 -1.002596 15 6 0 -3.122984 1.279934 0.653286 16 1 0 -2.275386 1.942277 0.808618 17 1 0 -3.999140 1.815016 0.282956 18 1 0 -3.352630 0.748905 1.574401 19 1 0 -2.467161 0.784159 -1.204649 20 1 0 -1.505415 -1.438232 0.243886 21 8 0 1.069128 -1.511918 0.548402 22 1 0 3.478588 -0.576707 1.027839 23 1 0 3.194703 -1.134412 -0.614814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8210815 0.4769006 0.4497475 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9287651167 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.45D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999848 -0.016581 0.002461 -0.004875 Ang= -2.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.794784510 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001642785 0.000636809 0.002263275 2 6 0.000811510 -0.000455097 0.000884690 3 1 0.000035562 0.000175930 0.000174678 4 1 0.000063328 -0.000016101 -0.000335629 5 1 0.000074272 -0.000007763 -0.000082913 6 8 0.002214182 -0.019406612 0.020087617 7 6 -0.006296282 0.072581866 -0.005073995 8 6 -0.012427557 -0.022958439 -0.007604732 9 6 0.002885243 -0.002852452 -0.000166133 10 7 -0.003101330 0.001852623 -0.002951012 11 6 0.000225536 0.000077181 0.001223114 12 1 0.000036696 0.000093972 -0.000157464 13 1 -0.000000073 -0.000017310 -0.000984459 14 1 0.000012551 -0.000165627 -0.000391484 15 6 0.001382627 -0.000060063 -0.000995659 16 1 -0.000591657 -0.000056321 0.000295221 17 1 0.000285031 -0.000397318 0.000108731 18 1 -0.000528920 -0.001023994 -0.000323441 19 1 -0.000986488 0.002861636 0.004359148 20 1 -0.000289227 -0.001783749 0.000279008 21 8 0.013793639 -0.029322347 -0.011120841 22 1 0.000925119 -0.000011983 0.000592154 23 1 -0.000166545 0.000255159 -0.000079873 ------------------------------------------------------------------- Cartesian Forces: Max 0.072581866 RMS 0.010848461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031523927 RMS 0.006807787 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.43D-02 DEPred=-2.62D-03 R=-5.45D+00 Trust test=-5.45D+00 RLast= 6.43D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00369 0.00369 0.01331 0.02978 0.03287 Eigenvalues --- 0.04524 0.05055 0.05426 0.05442 0.05558 Eigenvalues --- 0.05722 0.05808 0.05822 0.05910 0.06166 Eigenvalues --- 0.10791 0.12086 0.13337 0.13567 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16010 0.16057 0.17487 0.18667 Eigenvalues --- 0.21262 0.21952 0.23709 0.24262 0.24997 Eigenvalues --- 0.26241 0.28355 0.29349 0.29928 0.30367 Eigenvalues --- 0.30527 0.32216 0.34765 0.34802 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.36455 Eigenvalues --- 0.40258 0.64871 0.76708 RFO step: Lambda=-3.11273385D-03 EMin= 2.12968698D-03 Quartic linear search produced a step of -0.87394. Iteration 1 RMS(Cart)= 0.12558657 RMS(Int)= 0.01459857 Iteration 2 RMS(Cart)= 0.03460912 RMS(Int)= 0.00099650 Iteration 3 RMS(Cart)= 0.00167933 RMS(Int)= 0.00072688 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00072688 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00050 0.00778 -0.00907 -0.00129 2.86060 R2 2.70657 0.00437 0.01317 -0.00963 0.00354 2.71011 R3 2.06401 0.00041 -0.00154 0.00234 0.00080 2.06481 R4 2.06408 0.00016 -0.00165 0.00243 0.00078 2.06486 R5 2.06507 0.00012 0.00034 -0.00136 -0.00102 2.06405 R6 2.06333 -0.00009 -0.00118 0.00167 0.00049 2.06383 R7 2.06337 -0.00007 -0.00117 0.00166 0.00049 2.06385 R8 2.54477 0.01872 0.00296 0.03353 0.03649 2.58126 R9 2.80543 0.01151 -0.00633 0.02253 0.01620 2.82163 R10 2.29556 0.01403 0.00029 0.01263 0.01292 2.30847 R11 2.48306 -0.00032 0.00090 -0.00437 -0.00347 2.47959 R12 2.88900 0.00338 -0.00979 0.01448 0.00469 2.89369 R13 2.06128 -0.00041 -0.00007 0.00026 0.00019 2.06147 R14 2.81001 0.00028 0.01110 -0.01310 -0.00200 2.80801 R15 2.82288 0.00079 0.00629 -0.00660 -0.00031 2.82258 R16 1.92019 0.00499 0.00518 0.00268 0.00786 1.92804 R17 2.05621 0.00011 0.00012 0.00011 0.00022 2.05643 R18 2.05481 0.00058 -0.00021 0.00088 0.00067 2.05548 R19 2.05740 0.00006 0.00019 -0.00005 0.00015 2.05755 R20 2.05385 0.00022 -0.00011 0.00072 0.00061 2.05446 R21 2.06241 -0.00037 0.00039 -0.00094 -0.00055 2.06186 R22 2.05553 0.00075 -0.00047 0.00135 0.00088 2.05641 A1 1.87705 0.00104 0.00865 -0.01500 -0.00638 1.87068 A2 1.95580 -0.00111 -0.01130 0.01596 0.00469 1.96049 A3 1.95532 -0.00006 -0.01087 0.01590 0.00506 1.96038 A4 1.90167 0.00055 0.00544 -0.00835 -0.00293 1.89874 A5 1.90288 -0.00068 0.00422 -0.00809 -0.00390 1.89898 A6 1.87028 0.00026 0.00436 -0.00145 0.00300 1.87328 A7 1.91819 0.00035 0.00391 -0.01039 -0.00649 1.91171 A8 1.93799 -0.00052 -0.00780 0.01112 0.00333 1.94132 A9 1.93775 -0.00003 -0.00753 0.01120 0.00368 1.94143 A10 1.89089 0.00002 0.00423 -0.00488 -0.00065 1.89024 A11 1.89072 -0.00005 0.00431 -0.00484 -0.00053 1.89019 A12 1.88691 0.00025 0.00333 -0.00281 0.00056 1.88747 A13 2.02685 0.00447 -0.00842 0.01735 0.00892 2.03577 A14 1.87940 0.01703 0.05060 -0.00150 0.05301 1.93241 A15 2.07128 0.00858 0.02962 0.01119 0.04473 2.11601 A16 2.20421 0.00530 0.03116 -0.00464 0.03042 2.23463 A17 1.96564 0.00495 0.01436 -0.01226 0.00211 1.96775 A18 2.03395 -0.00250 0.01899 -0.03025 -0.01126 2.02268 A19 2.32722 0.00110 -0.04956 0.06316 0.01359 2.34081 A20 1.92169 0.00135 0.03036 -0.03296 -0.00260 1.91909 A21 1.97368 0.00025 -0.01774 0.02487 0.00750 1.98118 A22 1.94553 -0.00018 -0.00944 0.01379 0.00490 1.95043 A23 1.81345 -0.00048 0.03238 -0.04826 -0.01595 1.79750 A24 1.96377 -0.00029 -0.01791 0.02639 0.00884 1.97261 A25 1.89745 0.00038 0.00191 -0.00263 -0.00096 1.89648 A26 1.85935 0.00034 0.01636 -0.02427 -0.00794 1.85141 A27 1.89678 0.00001 0.00236 -0.00322 -0.00086 1.89592 A28 1.88965 0.00106 0.00120 -0.00006 0.00115 1.89080 A29 1.91622 0.00025 -0.00065 0.00029 -0.00036 1.91586 A30 1.91123 -0.00045 0.00223 -0.00364 -0.00140 1.90983 A31 1.92717 -0.00016 -0.00386 0.00551 0.00165 1.92882 A32 1.92220 -0.00068 -0.00114 0.00094 -0.00020 1.92200 A33 1.85621 0.00036 0.01011 -0.01212 -0.00198 1.85423 A34 1.91384 0.00009 -0.00318 0.00494 0.00175 1.91559 A35 1.87953 0.00129 0.00472 -0.00514 -0.00040 1.87913 A36 1.95604 -0.00049 -0.00785 0.00868 0.00082 1.95686 A37 1.91892 -0.00037 0.00088 -0.00159 -0.00063 1.91829 A38 1.93607 -0.00075 -0.00375 0.00408 0.00032 1.93639 D1 3.14091 0.00040 0.00072 0.00017 0.00089 -3.14139 D2 -1.05041 0.00031 0.00354 -0.00558 -0.00202 -1.05243 D3 1.04940 0.00025 -0.00238 0.00583 0.00343 1.05283 D4 1.05139 -0.00029 -0.00478 0.01066 0.00585 1.05724 D5 -3.13992 -0.00038 -0.00196 0.00491 0.00294 -3.13698 D6 -1.04012 -0.00044 -0.00788 0.01632 0.00840 -1.03173 D7 -1.05155 0.00020 0.00496 -0.01003 -0.00504 -1.05659 D8 1.04032 0.00011 0.00778 -0.01578 -0.00795 1.03237 D9 3.14012 0.00005 0.00186 -0.00438 -0.00250 3.13762 D10 3.13932 0.00041 0.00210 0.00095 0.00306 -3.14081 D11 -1.02024 0.00002 -0.00316 0.00637 0.00322 -1.01702 D12 1.01557 0.00026 0.00755 -0.00453 0.00301 1.01858 D13 -2.88968 -0.02726 -0.23710 0.01510 -0.22336 -3.11304 D14 -0.23784 0.02821 0.22658 0.02202 0.24996 0.01212 D15 2.81320 0.03152 0.29198 -0.04806 0.24260 3.05580 D16 0.20917 -0.03098 -0.21696 -0.06147 -0.27712 -0.06795 D17 3.13388 0.00486 0.02169 -0.01426 0.00763 3.14152 D18 -0.03859 0.00251 0.01421 -0.01746 -0.00346 -0.04205 D19 2.88485 -0.00165 0.10771 -0.20568 -0.09780 2.78704 D20 -1.16523 -0.00200 0.06220 -0.13723 -0.07495 -1.24018 D21 0.83062 -0.00194 0.09489 -0.18554 -0.09063 0.73999 D22 -0.23283 0.00016 0.11527 -0.20492 -0.08967 -0.32249 D23 2.00028 -0.00019 0.06976 -0.13646 -0.06681 1.93347 D24 -2.28706 -0.00013 0.10244 -0.18478 -0.08249 -2.36955 D25 -0.96382 -0.00010 -0.02611 0.03816 0.01195 -0.95187 D26 1.11078 -0.00003 -0.02141 0.03196 0.01044 1.12122 D27 -3.07334 -0.00006 -0.02245 0.03324 0.01068 -3.06265 D28 3.09580 0.00019 0.01521 -0.02444 -0.00913 3.08667 D29 -1.11279 0.00026 0.01991 -0.03064 -0.01064 -1.12342 D30 0.98628 0.00023 0.01887 -0.02936 -0.01040 0.97588 D31 1.04060 -0.00031 0.00456 -0.00855 -0.00398 1.03662 D32 3.11520 -0.00024 0.00926 -0.01475 -0.00549 3.10971 D33 -1.06892 -0.00027 0.00822 -0.01347 -0.00524 -1.07416 D34 0.89354 0.00016 0.05164 -0.07674 -0.02510 0.86844 D35 3.01196 -0.00016 0.04644 -0.07078 -0.02431 2.98764 D36 -1.16286 -0.00023 0.04288 -0.06607 -0.02314 -1.18601 D37 3.13196 0.00011 0.00646 -0.00946 -0.00307 3.12889 D38 -1.03280 -0.00022 0.00127 -0.00350 -0.00229 -1.03509 D39 1.07556 -0.00029 -0.00229 0.00121 -0.00112 1.07444 D40 -1.07364 0.00063 0.00882 -0.01316 -0.00433 -1.07797 D41 1.04479 0.00030 0.00362 -0.00720 -0.00355 1.04124 D42 -3.13004 0.00023 0.00006 -0.00249 -0.00238 -3.13241 Item Value Threshold Converged? Maximum Force 0.031524 0.000450 NO RMS Force 0.006808 0.000300 NO Maximum Displacement 0.680616 0.001800 NO RMS Displacement 0.144995 0.001200 NO Predicted change in Energy=-2.518671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117730 -0.027416 -0.136077 2 6 0 -0.205061 0.212915 1.355932 3 1 0 0.798739 0.205270 1.786432 4 1 0 -0.664677 1.179185 1.574614 5 1 0 -0.795059 -0.563449 1.847806 6 8 0 -1.457379 -0.007056 -0.647596 7 6 0 -1.603214 -0.207559 -1.990849 8 6 0 -3.040815 -0.120851 -2.384878 9 6 0 -3.217161 -0.205251 -3.682372 10 7 0 -4.667575 -0.124476 -4.166698 11 6 0 -4.794397 0.252853 -5.598317 12 1 0 -4.255309 1.183975 -5.761454 13 1 0 -4.346859 -0.534564 -6.200646 14 1 0 -5.845610 0.370316 -5.856507 15 6 0 -5.437391 -1.355676 -3.816694 16 1 0 -5.258130 -1.536115 -2.759691 17 1 0 -6.495729 -1.203049 -4.033723 18 1 0 -5.033733 -2.176345 -4.406400 19 1 0 -5.058620 0.625155 -3.595645 20 1 0 -2.543782 -0.291745 -4.536250 21 8 0 -0.636254 -0.406514 -2.710356 22 1 0 0.335689 -0.992345 -0.375265 23 1 0 0.466058 0.742114 -0.646916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513762 0.000000 3 H 2.142452 1.092248 0.000000 4 H 2.163678 1.092129 1.770583 0.000000 5 H 2.163770 1.092144 1.770562 1.768730 0.000000 6 O 1.434128 2.372932 3.325604 2.640788 2.641074 7 C 2.383126 3.651379 4.495293 3.939090 3.938914 8 C 3.689208 4.706013 5.678764 4.797260 4.811957 9 C 4.713205 5.884905 6.797338 6.005642 6.047955 10 N 6.079178 7.108255 8.088824 7.119367 7.166822 11 C 7.196237 8.332177 9.263906 8.328482 8.491514 12 H 7.087446 8.246493 9.136293 8.167653 8.539769 13 H 7.410919 8.649571 9.529845 8.772119 8.797369 14 H 8.104943 9.157501 10.128629 9.094938 9.259396 15 C 6.603787 7.522885 8.527655 7.633513 7.366507 16 H 5.965168 6.747663 7.770799 6.874508 6.487998 17 H 7.566547 8.403918 9.437523 8.433840 8.215785 18 H 6.857159 7.888542 8.834081 8.131467 7.725469 19 H 6.066865 6.945869 7.965659 6.807736 7.015832 20 H 5.031612 6.359411 7.169085 6.560284 6.624804 21 O 2.653204 4.135736 4.759684 4.569050 4.563627 22 H 1.092651 2.177637 2.514286 3.085175 2.530729 23 H 1.092676 2.177579 2.513973 2.530768 3.085214 6 7 8 9 10 6 O 0.000000 7 C 1.365942 0.000000 8 C 2.353374 1.493142 0.000000 9 C 3.513685 2.337965 1.312140 0.000000 10 N 4.764790 3.759192 2.412725 1.531273 0.000000 11 C 5.976026 4.838332 3.679795 2.523565 1.485933 12 H 5.949665 4.815333 3.818223 2.707449 2.103629 13 H 6.282016 5.035565 4.054256 2.779635 2.099519 14 H 6.821417 5.768463 4.490025 3.459318 2.118499 15 C 5.263312 4.399181 3.052617 2.504185 1.493644 16 H 4.609195 3.964163 2.657056 2.605397 2.078737 17 H 6.187183 5.394538 3.978226 3.445005 2.126770 18 H 5.623587 4.634594 3.504758 2.776574 2.098022 19 H 4.696768 3.899822 2.468607 2.021897 1.020276 20 H 4.047586 2.714926 2.214644 1.090884 2.162185 21 O 2.255835 1.221592 2.443246 2.765213 4.295582 22 H 2.063989 2.642981 4.024777 4.917237 6.337256 23 H 2.064186 2.643846 4.007914 4.865963 6.284427 11 12 13 14 15 11 C 0.000000 12 H 1.088217 0.000000 13 H 1.087711 1.776133 0.000000 14 H 1.088810 1.788891 1.784235 0.000000 15 C 2.484953 3.410167 2.747129 2.703060 0.000000 16 H 3.387219 4.173142 3.697795 3.683732 1.087174 17 H 2.731691 3.701678 3.124112 2.494128 1.091090 18 H 2.716423 3.705923 2.527165 3.040960 1.088205 19 H 2.054049 2.376618 2.938976 2.407444 2.028798 20 H 2.547516 2.570641 2.465818 3.617108 3.165862 21 O 5.105412 4.993637 5.095793 6.135072 5.017550 22 H 7.426209 7.404368 7.488049 8.373130 6.730817 23 H 7.240727 6.974600 7.459088 8.192388 7.021319 16 17 18 19 20 16 H 0.000000 17 H 1.807137 0.000000 18 H 1.780982 1.795446 0.000000 19 H 2.325879 2.366332 2.916563 0.000000 20 H 3.474522 4.086673 3.125449 2.837226 0.000000 21 O 4.758169 6.059639 5.034549 4.626597 2.643052 22 H 6.105079 7.752225 6.817815 6.487352 5.108424 23 H 6.513100 7.982519 7.273157 6.263446 5.025427 21 22 23 21 O 0.000000 22 H 2.596251 0.000000 23 H 2.606189 1.760437 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.310179 -0.228639 0.071705 2 6 0 4.354506 0.792903 -0.324919 3 1 0 5.351629 0.375664 -0.167882 4 1 0 4.259456 1.067326 -1.377727 5 1 0 4.265297 1.702454 0.273025 6 8 0 2.026062 0.368736 -0.153929 7 6 0 0.934024 -0.395457 0.144838 8 6 0 -0.326998 0.337030 -0.175722 9 6 0 -1.399409 -0.398491 -0.000638 10 7 0 -2.735434 0.283205 -0.309059 11 6 0 -3.844274 -0.672955 -0.562493 12 1 0 -3.540397 -1.355949 -1.353311 13 1 0 -4.026781 -1.235081 0.350645 14 1 0 -4.741259 -0.128202 -0.852615 15 6 0 -3.077993 1.317456 0.712680 16 1 0 -2.195116 1.942680 0.820254 17 1 0 -3.947661 1.887862 0.382845 18 1 0 -3.283153 0.801738 1.648701 19 1 0 -2.539582 0.791984 -1.171468 20 1 0 -1.569664 -1.434543 0.295396 21 8 0 1.054942 -1.525163 0.593645 22 1 0 3.386122 -0.512824 1.124016 23 1 0 3.380904 -1.145219 -0.518904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8739788 0.4660574 0.4379147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.2314364328 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.14D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999828 -0.018339 0.002014 -0.001940 Ang= -2.13 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.003694 -0.000615 0.002806 Ang= -0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.810888835 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0041 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 -0.000781038 -0.000482953 -0.001408273 2 6 0.002016905 0.000035862 0.001013578 3 1 0.000341168 0.000115180 0.000886285 4 1 0.000080023 -0.000214472 -0.000633137 5 1 0.000105969 -0.000002787 -0.000698717 6 8 -0.003538209 -0.001062878 -0.007397803 7 6 0.002330065 0.003230535 0.000935310 8 6 0.002553445 -0.001256267 0.000901788 9 6 0.001915921 0.001156570 -0.002163112 10 7 -0.005454922 0.002997520 0.000254669 11 6 0.000905803 -0.000962122 0.000772816 12 1 -0.000128530 0.000106511 -0.000077053 13 1 -0.000218728 -0.000001717 -0.001048059 14 1 0.000084122 -0.000106101 -0.000397647 15 6 0.002849188 -0.000877259 -0.001999580 16 1 -0.001226362 0.000038964 0.000283292 17 1 0.000333600 -0.000550225 0.000219070 18 1 -0.000863275 -0.001163193 -0.000149498 19 1 0.000958715 0.000847616 0.002542541 20 1 0.000155373 -0.001610808 0.000881207 21 8 -0.003872056 -0.000459719 0.005663067 22 1 0.000728964 0.000085676 0.000852369 23 1 0.000723859 0.000136067 0.000766888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007397803 RMS 0.001842472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006746966 RMS 0.001372837 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -1.84D-03 DEPred=-2.52D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 7.1352D-01 1.5824D+00 Trust test= 7.32D-01 RLast= 5.27D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00230 0.00232 0.00237 0.00252 Eigenvalues --- 0.00369 0.00371 0.01345 0.03175 0.03428 Eigenvalues --- 0.04374 0.05095 0.05400 0.05528 0.05590 Eigenvalues --- 0.05726 0.05809 0.05896 0.05917 0.06266 Eigenvalues --- 0.10774 0.11228 0.13390 0.13494 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16656 0.17732 0.18913 Eigenvalues --- 0.21019 0.22341 0.24366 0.24988 0.25600 Eigenvalues --- 0.26351 0.28322 0.29382 0.29802 0.30368 Eigenvalues --- 0.30887 0.33900 0.34786 0.34808 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35045 0.37634 Eigenvalues --- 0.43213 0.65165 0.82942 RFO step: Lambda=-2.19435239D-03 EMin= 1.37578779D-03 Quartic linear search produced a step of 0.02549. Iteration 1 RMS(Cart)= 0.23388535 RMS(Int)= 0.02212127 Iteration 2 RMS(Cart)= 0.07046694 RMS(Int)= 0.00128695 Iteration 3 RMS(Cart)= 0.00219047 RMS(Int)= 0.00005770 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00005770 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86060 0.00040 -0.00026 -0.00331 -0.00357 2.85702 R2 2.71011 0.00329 -0.00029 0.00318 0.00289 2.71300 R3 2.06481 0.00004 0.00007 0.00122 0.00128 2.06609 R4 2.06486 0.00012 0.00007 0.00149 0.00156 2.06641 R5 2.06405 0.00066 -0.00004 0.00101 0.00097 2.06502 R6 2.06383 -0.00035 0.00005 -0.00002 0.00002 2.06385 R7 2.06385 -0.00037 0.00005 -0.00008 -0.00004 2.06382 R8 2.58126 -0.00675 0.00084 -0.00490 -0.00405 2.57720 R9 2.82163 -0.00188 0.00060 0.00419 0.00479 2.82642 R10 2.30847 -0.00633 0.00032 -0.00246 -0.00214 2.30633 R11 2.47959 0.00097 -0.00011 -0.00054 -0.00066 2.47893 R12 2.89369 0.00251 0.00041 0.01400 0.01440 2.90809 R13 2.06147 -0.00047 0.00001 -0.00102 -0.00102 2.06046 R14 2.80801 0.00042 -0.00037 -0.00538 -0.00575 2.80225 R15 2.82258 0.00115 -0.00019 -0.00010 -0.00029 2.82229 R16 1.92804 0.00168 0.00005 0.00423 0.00428 1.93232 R17 2.05643 0.00004 0.00000 0.00013 0.00014 2.05657 R18 2.05548 0.00049 0.00002 0.00157 0.00160 2.05707 R19 2.05755 0.00000 -0.00000 -0.00004 -0.00004 2.05751 R20 2.05446 0.00007 0.00002 0.00048 0.00050 2.05496 R21 2.06186 -0.00044 -0.00003 -0.00151 -0.00153 2.06033 R22 2.05641 0.00064 0.00004 0.00214 0.00217 2.05858 A1 1.87068 0.00218 -0.00041 0.00358 0.00317 1.87384 A2 1.96049 -0.00129 0.00045 -0.00094 -0.00050 1.95999 A3 1.96038 -0.00127 0.00045 -0.00124 -0.00080 1.95958 A4 1.89874 -0.00001 -0.00023 0.00146 0.00123 1.89996 A5 1.89898 -0.00008 -0.00022 0.00126 0.00104 1.90002 A6 1.87328 0.00050 -0.00005 -0.00392 -0.00399 1.86929 A7 1.91171 0.00134 -0.00028 0.00388 0.00360 1.91531 A8 1.94132 -0.00088 0.00031 0.00005 0.00036 1.94168 A9 1.94143 -0.00093 0.00031 -0.00034 -0.00003 1.94140 A10 1.89024 -0.00009 -0.00014 -0.00158 -0.00172 1.88852 A11 1.89019 -0.00007 -0.00014 -0.00160 -0.00174 1.88845 A12 1.88747 0.00066 -0.00008 -0.00055 -0.00064 1.88683 A13 2.03577 -0.00331 0.00047 -0.00263 -0.00216 2.03361 A14 1.93241 0.00133 -0.00012 0.00139 0.00121 1.93361 A15 2.11601 -0.00311 0.00028 -0.00525 -0.00503 2.11098 A16 2.23463 0.00182 -0.00013 0.00415 0.00396 2.23859 A17 1.96775 0.00240 -0.00037 0.00163 0.00126 1.96901 A18 2.02268 -0.00117 -0.00084 -0.01839 -0.01931 2.00337 A19 2.34081 -0.00015 0.00179 0.02915 0.03086 2.37166 A20 1.91909 0.00133 -0.00095 -0.00998 -0.01101 1.90808 A21 1.98118 0.00013 0.00071 0.00499 0.00567 1.98686 A22 1.95043 0.00005 0.00040 -0.00050 -0.00020 1.95024 A23 1.79750 -0.00064 -0.00135 -0.02656 -0.02789 1.76961 A24 1.97261 -0.00099 0.00075 0.00463 0.00530 1.97791 A25 1.89648 0.00074 -0.00008 0.01177 0.01169 1.90817 A26 1.85141 0.00085 -0.00068 0.00325 0.00244 1.85385 A27 1.89592 -0.00009 -0.00009 -0.00187 -0.00196 1.89396 A28 1.89080 0.00130 -0.00001 0.00734 0.00733 1.89814 A29 1.91586 0.00026 0.00001 0.00091 0.00092 1.91678 A30 1.90983 -0.00041 -0.00010 -0.00260 -0.00270 1.90713 A31 1.92882 -0.00023 0.00015 0.00025 0.00040 1.92922 A32 1.92200 -0.00080 0.00003 -0.00387 -0.00385 1.91815 A33 1.85423 0.00072 -0.00035 -0.00183 -0.00217 1.85205 A34 1.91559 0.00012 0.00014 0.00113 0.00126 1.91685 A35 1.87913 0.00180 -0.00015 0.00855 0.00839 1.88753 A36 1.95686 -0.00091 0.00025 -0.00402 -0.00377 1.95309 A37 1.91829 -0.00047 -0.00004 0.00109 0.00104 1.91933 A38 1.93639 -0.00106 0.00012 -0.00425 -0.00414 1.93226 D1 -3.14139 0.00002 0.00000 0.00018 0.00018 -3.14121 D2 -1.05243 0.00023 -0.00015 0.00076 0.00061 -1.05182 D3 1.05283 -0.00017 0.00016 -0.00014 0.00002 1.05285 D4 1.05724 -0.00062 0.00029 -0.00338 -0.00309 1.05415 D5 -3.13698 -0.00041 0.00013 -0.00280 -0.00266 -3.13965 D6 -1.03173 -0.00081 0.00044 -0.00370 -0.00325 -1.03498 D7 -1.05659 0.00059 -0.00027 0.00331 0.00304 -1.05356 D8 1.03237 0.00079 -0.00043 0.00390 0.00347 1.03583 D9 3.13762 0.00039 -0.00012 0.00300 0.00288 3.14050 D10 -3.14081 -0.00003 0.00002 -0.00510 -0.00509 3.13729 D11 -1.01702 -0.00030 0.00017 -0.00328 -0.00310 -1.02012 D12 1.01858 0.00025 -0.00014 -0.00646 -0.00660 1.01198 D13 -3.11304 -0.00126 0.00122 -0.03391 -0.03266 3.13749 D14 0.01212 0.00085 -0.00024 -0.01693 -0.01720 -0.00508 D15 3.05580 -0.00000 -0.00233 -0.22441 -0.22672 2.82909 D16 -0.06795 -0.00223 -0.00074 -0.24273 -0.24349 -0.31144 D17 3.14152 -0.00046 -0.00044 -0.03044 -0.03117 3.11035 D18 -0.04205 -0.00005 -0.00050 -0.00378 -0.00400 -0.04605 D19 2.78704 -0.00020 -0.00564 -0.22573 -0.23151 2.55554 D20 -1.24018 -0.00142 -0.00373 -0.21537 -0.21925 -1.45944 D21 0.73999 -0.00076 -0.00508 -0.22603 -0.23119 0.50880 D22 -0.32249 -0.00049 -0.00565 -0.24711 -0.25264 -0.57513 D23 1.93347 -0.00171 -0.00374 -0.23674 -0.24039 1.69308 D24 -2.36955 -0.00104 -0.00509 -0.24741 -0.25233 -2.62187 D25 -0.95187 -0.00029 0.00107 0.00532 0.00641 -0.94546 D26 1.12122 -0.00010 0.00089 0.00531 0.00623 1.12745 D27 -3.06265 -0.00012 0.00093 0.00562 0.00657 -3.05608 D28 3.08667 0.00040 -0.00068 -0.00258 -0.00325 3.08341 D29 -1.12342 0.00060 -0.00085 -0.00258 -0.00344 -1.12686 D30 0.97588 0.00058 -0.00082 -0.00227 -0.00309 0.97279 D31 1.03662 -0.00055 -0.00023 -0.01710 -0.01735 1.01927 D32 3.10971 -0.00035 -0.00041 -0.01710 -0.01753 3.09218 D33 -1.07416 -0.00037 -0.00037 -0.01680 -0.01719 -1.09135 D34 0.86844 0.00070 -0.00215 0.00850 0.00635 0.87480 D35 2.98764 0.00011 -0.00197 0.00321 0.00123 2.98887 D36 -1.18601 -0.00001 -0.00184 0.00393 0.00208 -1.18392 D37 3.12889 0.00007 -0.00027 0.01902 0.01876 -3.13554 D38 -1.03509 -0.00052 -0.00010 0.01373 0.01363 -1.02146 D39 1.07444 -0.00064 0.00004 0.01444 0.01448 1.08892 D40 -1.07797 0.00097 -0.00037 0.03815 0.03779 -1.04018 D41 1.04124 0.00037 -0.00020 0.03285 0.03266 1.07390 D42 -3.13241 0.00026 -0.00006 0.03357 0.03351 -3.09890 Item Value Threshold Converged? Maximum Force 0.006747 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.952697 0.001800 NO RMS Displacement 0.295318 0.001200 NO Predicted change in Energy=-1.586620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128238 -0.089908 -0.113480 2 6 0 -0.152424 0.480960 1.286263 3 1 0 0.843665 0.411860 1.730289 4 1 0 -0.451160 1.531434 1.280226 5 1 0 -0.849207 -0.066423 1.924701 6 8 0 -1.456123 0.026494 -0.646662 7 6 0 -1.644744 -0.433108 -1.916752 8 6 0 -3.068339 -0.255368 -2.339644 9 6 0 -3.225086 -0.324661 -3.640192 10 7 0 -4.680252 -0.190750 -4.122643 11 6 0 -4.817332 0.493937 -5.430838 12 1 0 -4.311660 1.455822 -5.372147 13 1 0 -4.341444 -0.115981 -6.196662 14 1 0 -5.871288 0.630313 -5.667565 15 6 0 -5.406519 -1.494179 -4.058397 16 1 0 -5.234232 -1.886764 -3.059037 17 1 0 -6.467067 -1.336738 -4.256284 18 1 0 -4.971137 -2.162129 -4.800678 19 1 0 -5.082924 0.396998 -3.389159 20 1 0 -2.568821 -0.446117 -4.502410 21 8 0 -0.720679 -0.910659 -2.555163 22 1 0 0.167101 -1.142502 -0.127179 23 1 0 0.563911 0.446839 -0.768135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511872 0.000000 3 H 2.143794 1.092761 0.000000 4 H 2.162278 1.092142 1.769908 0.000000 5 H 2.162066 1.092125 1.769849 1.768314 0.000000 6 O 1.435657 2.375368 3.329779 2.643424 2.643651 7 C 2.381043 3.649911 4.495226 3.937606 3.940064 8 C 3.691528 4.710833 5.684481 4.811003 4.810914 9 C 4.699284 5.861761 6.777851 5.945609 6.056363 10 N 6.066662 7.085809 8.070540 7.074047 7.159801 11 C 7.113562 8.178080 9.128820 8.073304 8.376394 12 H 6.895207 7.911007 8.838090 7.691765 8.218869 13 H 7.399789 8.596418 9.486860 8.587907 8.840516 14 H 8.021795 9.004634 9.993326 8.857856 9.129581 15 C 6.737551 7.750618 8.729643 7.887383 7.655393 16 H 6.162481 7.093132 8.072308 7.306919 6.883294 17 H 7.674514 8.596428 9.609550 8.664323 8.448588 18 H 7.051070 8.201022 9.115419 8.429116 8.161680 19 H 5.959535 6.795326 7.831566 6.674080 6.810010 20 H 5.034484 6.340913 7.157354 6.467926 6.664008 21 O 2.643186 4.125054 4.749876 4.554851 4.560530 22 H 1.093329 2.176131 2.514751 3.084311 2.530028 23 H 1.093499 2.175971 2.514280 2.530315 3.084105 6 7 8 9 10 6 O 0.000000 7 C 1.363796 0.000000 8 C 2.354756 1.495677 0.000000 9 C 3.494819 2.340830 1.311791 0.000000 10 N 4.746014 3.760186 2.404481 1.538896 0.000000 11 C 5.865540 4.824264 3.629864 2.532146 1.482889 12 H 5.703269 4.756075 3.697309 2.711168 2.099600 13 H 6.256826 5.068568 4.064088 2.797381 2.102840 14 H 6.713251 5.750055 4.440272 3.467651 2.116481 15 C 5.436728 4.456844 3.155289 2.510243 1.493492 16 H 4.873830 4.037617 2.805365 2.610475 2.077166 17 H 6.324345 5.435509 4.048978 3.451712 2.126936 18 H 5.865257 4.729844 3.648707 2.787779 2.104918 19 H 4.562044 3.831206 2.363391 2.008823 1.022541 20 H 4.040822 2.745853 2.227882 1.090346 2.160458 21 O 2.249780 1.220459 2.446909 2.791548 4.318968 22 H 2.066706 2.643595 4.018716 4.951470 6.353456 23 H 2.066877 2.640414 4.019449 4.816681 6.257834 11 12 13 14 15 11 C 0.000000 12 H 1.088289 0.000000 13 H 1.088556 1.775184 0.000000 14 H 1.088789 1.789183 1.782504 0.000000 15 C 2.486633 3.409863 2.757897 2.705347 0.000000 16 H 3.386293 4.168273 3.711797 3.680481 1.087440 17 H 2.729940 3.699909 3.126274 2.493182 1.090279 18 H 2.734125 3.721701 2.555779 3.059329 1.089355 19 H 2.061162 2.376594 2.948730 2.422207 2.032029 20 H 2.607965 2.722371 2.474202 3.663684 3.057468 21 O 5.198554 5.141088 5.196342 6.212119 4.955533 22 H 7.459980 7.370229 7.630160 8.384562 6.829596 23 H 7.120449 6.781310 7.338132 8.090109 7.087976 16 17 18 19 20 16 H 0.000000 17 H 1.804387 0.000000 18 H 1.782795 1.793165 0.000000 19 H 2.312454 2.381932 2.924723 0.000000 20 H 3.356070 4.006259 2.967285 2.875914 0.000000 21 O 4.645302 6.008023 4.967384 4.629762 2.724555 22 H 6.190647 7.816612 7.020165 6.369720 5.207001 23 H 6.656756 8.048788 7.328360 6.225672 4.955420 21 22 23 21 O 0.000000 22 H 2.595574 0.000000 23 H 2.585815 1.759059 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.312791 -0.216855 0.042289 2 6 0 4.350199 0.789693 -0.400884 3 1 0 5.350005 0.363427 -0.287687 4 1 0 4.212990 1.064186 -1.449026 5 1 0 4.298180 1.701265 0.198338 6 8 0 2.024210 0.392923 -0.127534 7 6 0 0.942596 -0.363646 0.215472 8 6 0 -0.327406 0.394708 -0.005991 9 6 0 -1.382555 -0.383189 -0.054303 10 7 0 -2.720376 0.354944 -0.237599 11 6 0 -3.715999 -0.398678 -1.037441 12 1 0 -3.261107 -0.670972 -1.987863 13 1 0 -3.986906 -1.303616 -0.496470 14 1 0 -4.600548 0.215187 -1.199322 15 6 0 -3.260665 0.851987 1.062999 16 1 0 -2.444856 1.386068 1.544391 17 1 0 -4.120128 1.498396 0.883591 18 1 0 -3.546229 -0.010750 1.663694 19 1 0 -2.424262 1.183190 -0.759054 20 1 0 -1.566324 -1.456923 -0.007636 21 8 0 1.080250 -1.500293 0.638090 22 1 0 3.433217 -0.502474 1.090758 23 1 0 3.349149 -1.136744 -0.547815 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8193883 0.4562612 0.4450602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 520.6907250553 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.994819 -0.101463 0.004592 -0.004509 Ang= -11.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.813697806 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0041 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 0.000168283 0.000055092 -0.003060993 2 6 0.001541022 0.000355617 0.002108725 3 1 0.000185312 0.000109811 0.000360429 4 1 -0.000006198 -0.000281817 -0.000551361 5 1 -0.000000362 -0.000151669 -0.000618223 6 8 -0.003573796 -0.001497006 -0.003892766 7 6 0.000236672 0.004415288 0.000719376 8 6 0.008457645 -0.003791017 0.001214332 9 6 -0.004853427 0.003898974 -0.004318565 10 7 -0.002795432 0.000559773 0.002690416 11 6 0.001087511 -0.000315037 -0.000707656 12 1 -0.000329919 0.000129234 0.000066413 13 1 -0.000311644 0.000040782 -0.000370206 14 1 -0.000179039 0.000134424 -0.000518004 15 6 0.004089389 0.000052910 -0.002000890 16 1 -0.001877574 -0.000668447 -0.000190095 17 1 -0.000154404 -0.000698712 0.000062118 18 1 -0.000734751 -0.000518927 0.000199516 19 1 0.001722494 0.000415033 0.002142395 20 1 0.001436278 -0.001100559 0.001712376 21 8 -0.004484941 -0.001689845 0.003187998 22 1 0.000012291 0.000469975 0.000726660 23 1 0.000364592 0.000076123 0.001038006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457645 RMS 0.002103499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005505942 RMS 0.001378328 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.81D-03 DEPred=-1.59D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 1.2000D+00 2.0393D+00 Trust test= 1.77D+00 RLast= 6.80D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02153 0.00046 0.00230 0.00237 0.00237 Eigenvalues --- 0.00347 0.00369 0.01370 0.02960 0.03172 Eigenvalues --- 0.04047 0.05040 0.05298 0.05399 0.05567 Eigenvalues --- 0.05707 0.05762 0.05881 0.05926 0.06134 Eigenvalues --- 0.10316 0.10955 0.11537 0.13508 0.15560 Eigenvalues --- 0.15804 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16024 0.17827 0.18842 Eigenvalues --- 0.19654 0.21845 0.23046 0.23735 0.25012 Eigenvalues --- 0.25753 0.28089 0.29015 0.29519 0.30366 Eigenvalues --- 0.30478 0.31962 0.34676 0.34800 0.34805 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.36534 Eigenvalues --- 0.41180 0.64951 0.77960 RFO step: Lambda=-2.34245898D-02 EMin=-2.15315671D-02 I= 1 Eig= -2.15D-02 Dot1= -3.91D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.91D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.07D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15001489 RMS(Int)= 0.02601349 Iteration 2 RMS(Cart)= 0.12204777 RMS(Int)= 0.00342518 Iteration 3 RMS(Cart)= 0.00618851 RMS(Int)= 0.00009351 Iteration 4 RMS(Cart)= 0.00000813 RMS(Int)= 0.00009332 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85702 0.00119 0.00000 0.00956 0.00956 2.86658 R2 2.71300 0.00204 0.00000 -0.01312 -0.01312 2.69988 R3 2.06609 -0.00046 0.00000 -0.00500 -0.00500 2.06109 R4 2.06641 -0.00035 0.00000 -0.00488 -0.00488 2.06153 R5 2.06502 0.00031 0.00000 -0.00363 -0.00363 2.06139 R6 2.06385 -0.00027 0.00000 0.00075 0.00075 2.06460 R7 2.06382 -0.00029 0.00000 0.00077 0.00077 2.06459 R8 2.57720 -0.00409 0.00000 0.02885 0.02885 2.60606 R9 2.82642 -0.00551 0.00000 -0.04340 -0.04340 2.78302 R10 2.30633 -0.00440 0.00000 0.01013 0.01013 2.31646 R11 2.47893 0.00147 0.00000 0.00205 0.00205 2.48098 R12 2.90809 -0.00100 0.00000 -0.04155 -0.04155 2.86655 R13 2.06046 -0.00037 0.00000 0.00133 0.00133 2.06178 R14 2.80225 0.00132 0.00000 0.01104 0.01104 2.81329 R15 2.82229 0.00087 0.00000 -0.00311 -0.00311 2.81918 R16 1.93232 0.00110 0.00000 -0.00579 -0.00579 1.92653 R17 2.05657 -0.00004 0.00000 -0.00075 -0.00075 2.05582 R18 2.05707 0.00010 0.00000 -0.00409 -0.00409 2.05299 R19 2.05751 0.00030 0.00000 0.00283 0.00283 2.06034 R20 2.05496 -0.00023 0.00000 -0.00293 -0.00293 2.05203 R21 2.06033 0.00004 0.00000 0.00491 0.00491 2.06523 R22 2.05858 -0.00011 0.00000 -0.00755 -0.00755 2.05103 A1 1.87384 0.00149 0.00000 -0.01492 -0.01495 1.85890 A2 1.95999 -0.00097 0.00000 0.00600 0.00583 1.96583 A3 1.95958 -0.00112 0.00000 0.00705 0.00700 1.96658 A4 1.89996 -0.00021 0.00000 -0.01405 -0.01408 1.88589 A5 1.90002 0.00026 0.00000 0.00487 0.00491 1.90494 A6 1.86929 0.00058 0.00000 0.01044 0.01036 1.87965 A7 1.91531 0.00073 0.00000 -0.01456 -0.01456 1.90075 A8 1.94168 -0.00077 0.00000 0.00267 0.00266 1.94434 A9 1.94140 -0.00078 0.00000 0.00393 0.00393 1.94533 A10 1.88852 0.00012 0.00000 0.00348 0.00347 1.89199 A11 1.88845 0.00014 0.00000 0.00414 0.00415 1.89260 A12 1.88683 0.00059 0.00000 0.00063 0.00062 1.88745 A13 2.03361 -0.00242 0.00000 0.00893 0.00893 2.04254 A14 1.93361 0.00059 0.00000 -0.00884 -0.00886 1.92475 A15 2.11098 0.00035 0.00000 0.04405 0.04402 2.15501 A16 2.23859 -0.00094 0.00000 -0.03520 -0.03523 2.20336 A17 1.96901 0.00430 0.00000 0.02266 0.02266 1.99167 A18 2.00337 0.00063 0.00000 0.02965 0.02959 2.03296 A19 2.37166 -0.00263 0.00000 -0.04892 -0.04898 2.32268 A20 1.90808 0.00201 0.00000 0.01950 0.01944 1.92752 A21 1.98686 0.00017 0.00000 -0.00214 -0.00214 1.98472 A22 1.95024 0.00028 0.00000 0.00580 0.00578 1.95602 A23 1.76961 -0.00082 0.00000 -0.00189 -0.00197 1.76764 A24 1.97791 -0.00131 0.00000 -0.00425 -0.00423 1.97368 A25 1.90817 0.00061 0.00000 -0.01011 -0.01010 1.89807 A26 1.85385 0.00126 0.00000 0.01348 0.01346 1.86731 A27 1.89396 -0.00008 0.00000 0.00074 0.00073 1.89469 A28 1.89814 0.00046 0.00000 -0.01868 -0.01868 1.87945 A29 1.91678 0.00052 0.00000 0.00458 0.00457 1.92136 A30 1.90713 -0.00001 0.00000 0.00823 0.00820 1.91534 A31 1.92922 -0.00032 0.00000 -0.00058 -0.00059 1.92864 A32 1.91815 -0.00055 0.00000 0.00535 0.00535 1.92350 A33 1.85205 0.00217 0.00000 0.02889 0.02887 1.88092 A34 1.91685 0.00032 0.00000 0.00366 0.00356 1.92041 A35 1.88753 0.00103 0.00000 -0.01908 -0.01902 1.86851 A36 1.95309 -0.00155 0.00000 -0.00710 -0.00729 1.94580 A37 1.91933 -0.00084 0.00000 -0.00765 -0.00749 1.91184 A38 1.93226 -0.00091 0.00000 0.00178 0.00175 1.93401 D1 -3.14121 -0.00016 0.00000 -0.00852 -0.00852 3.13345 D2 -1.05182 -0.00002 0.00000 -0.01199 -0.01199 -1.06381 D3 1.05285 -0.00032 0.00000 -0.00669 -0.00668 1.04617 D4 1.05415 -0.00030 0.00000 0.01493 0.01496 1.06911 D5 -3.13965 -0.00016 0.00000 0.01146 0.01149 -3.12815 D6 -1.03498 -0.00046 0.00000 0.01677 0.01680 -1.01817 D7 -1.05356 0.00046 0.00000 -0.00804 -0.00808 -1.06163 D8 1.03583 0.00060 0.00000 -0.01151 -0.01154 1.02429 D9 3.14050 0.00030 0.00000 -0.00620 -0.00624 3.13427 D10 3.13729 0.00004 0.00000 0.01044 0.01034 -3.13555 D11 -1.02012 -0.00035 0.00000 0.00064 0.00075 -1.01937 D12 1.01198 0.00036 0.00000 0.00801 0.00799 1.01997 D13 3.13749 -0.00010 0.00000 0.14648 0.14630 -2.99940 D14 -0.00508 0.00191 0.00000 0.15904 0.15922 0.15414 D15 2.82909 -0.00269 0.00000 -0.36736 -0.36753 2.46155 D16 -0.31144 -0.00489 0.00000 -0.38113 -0.38095 -0.69239 D17 3.11035 -0.00199 0.00000 -0.09497 -0.09456 3.01579 D18 -0.04605 -0.00125 0.00000 -0.07106 -0.07148 -0.11753 D19 2.55554 -0.00016 0.00000 0.00247 0.00266 2.55819 D20 -1.45944 -0.00160 0.00000 -0.00013 0.00005 -1.45939 D21 0.50880 -0.00047 0.00000 0.01654 0.01671 0.52551 D22 -0.57513 -0.00066 0.00000 -0.01454 -0.01471 -0.58985 D23 1.69308 -0.00211 0.00000 -0.01715 -0.01732 1.67576 D24 -2.62187 -0.00097 0.00000 -0.00047 -0.00066 -2.62253 D25 -0.94546 -0.00019 0.00000 0.00309 0.00308 -0.94238 D26 1.12745 0.00001 0.00000 0.00276 0.00277 1.13022 D27 -3.05608 -0.00006 0.00000 0.00056 0.00056 -3.05552 D28 3.08341 0.00046 0.00000 0.00068 0.00068 3.08409 D29 -1.12686 0.00067 0.00000 0.00035 0.00036 -1.12649 D30 0.97279 0.00059 0.00000 -0.00184 -0.00184 0.97095 D31 1.01927 -0.00072 0.00000 -0.00675 -0.00675 1.01252 D32 3.09218 -0.00051 0.00000 -0.00707 -0.00707 3.08511 D33 -1.09135 -0.00059 0.00000 -0.00927 -0.00927 -1.10063 D34 0.87480 0.00075 0.00000 0.00716 0.00709 0.88188 D35 2.98887 0.00036 0.00000 0.01790 0.01797 3.00684 D36 -1.18392 0.00007 0.00000 0.01049 0.01056 -1.17336 D37 -3.13554 0.00007 0.00000 0.00563 0.00554 -3.13000 D38 -1.02146 -0.00032 0.00000 0.01637 0.01642 -1.00504 D39 1.08892 -0.00061 0.00000 0.00896 0.00902 1.09794 D40 -1.04018 0.00090 0.00000 -0.00037 -0.00050 -1.04068 D41 1.07390 0.00052 0.00000 0.01037 0.01038 1.08428 D42 -3.09890 0.00023 0.00000 0.00296 0.00298 -3.09592 Item Value Threshold Converged? Maximum Force 0.005506 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 1.148342 0.001800 NO RMS Displacement 0.265162 0.001200 NO Predicted change in Energy=-7.785425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146456 -0.119393 -0.145051 2 6 0 -0.113209 0.692666 1.135781 3 1 0 0.902529 0.684067 1.533440 4 1 0 -0.405106 1.730311 0.957658 5 1 0 -0.783495 0.275549 1.891002 6 8 0 -1.495652 -0.083337 -0.613656 7 6 0 -1.773308 -0.768698 -1.777704 8 6 0 -3.144824 -0.476259 -2.227483 9 6 0 -3.267136 -0.349686 -3.528506 10 7 0 -4.679631 -0.216489 -4.065290 11 6 0 -4.783552 0.655241 -5.267622 12 1 0 -4.333890 1.618573 -5.036748 13 1 0 -4.231815 0.175958 -6.071442 14 1 0 -5.829093 0.779831 -5.550543 15 6 0 -5.338127 -1.542912 -4.245828 16 1 0 -5.221696 -2.099356 -3.320643 17 1 0 -6.392015 -1.406058 -4.500714 18 1 0 -4.811201 -2.053742 -5.045457 19 1 0 -5.146813 0.244272 -3.285052 20 1 0 -2.544940 -0.324297 -4.345925 21 8 0 -0.974541 -1.518336 -2.327838 22 1 0 0.128924 -1.162938 0.012315 23 1 0 0.511048 0.284404 -0.916243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516930 0.000000 3 H 2.136177 1.090838 0.000000 4 H 2.168933 1.092538 1.770892 0.000000 5 H 2.169634 1.092533 1.771274 1.769362 0.000000 6 O 1.428713 2.360903 3.309109 2.635838 2.628551 7 C 2.394535 3.657856 4.498256 3.949586 3.940760 8 C 3.667981 4.676390 5.645526 4.745538 4.806559 9 C 4.608627 5.726197 6.639130 5.713430 5.994203 10 N 5.993944 6.980681 7.957215 6.876889 7.134380 11 C 6.952945 7.925723 8.864919 7.686396 8.209173 12 H 6.669619 7.534692 8.453447 7.168036 7.899541 13 H 7.204131 8.317090 9.189880 8.152789 8.677635 14 H 7.894321 8.796924 9.772754 8.525241 9.004940 15 C 6.767291 7.826832 8.792335 7.881939 7.855709 16 H 6.305766 7.331558 8.295522 7.494648 7.245622 17 H 7.722326 8.694719 9.694845 8.687562 8.668180 18 H 7.036727 8.235387 9.133684 8.352851 8.352393 19 H 5.915693 6.714313 7.746342 6.533964 6.769864 20 H 4.841699 6.082486 6.889759 6.076866 6.508592 21 O 2.721640 4.198462 4.825291 4.655368 4.588370 22 H 1.090681 2.182675 2.514699 3.090267 2.535985 23 H 1.090917 2.183386 2.512754 2.538009 3.091366 6 7 8 9 10 6 O 0.000000 7 C 1.379065 0.000000 8 C 2.340639 1.472711 0.000000 9 C 3.421323 2.339316 1.312876 0.000000 10 N 4.697789 3.739611 2.408452 1.516911 0.000000 11 C 5.745884 4.823764 3.634304 2.516728 1.488730 12 H 5.524114 4.782991 3.700563 2.699407 2.104928 13 H 6.110749 5.037144 4.047587 2.770096 2.092654 14 H 6.625452 5.751664 4.452616 3.453703 2.126004 15 C 5.485221 4.404427 3.165761 2.495465 1.491848 16 H 5.027475 4.005332 2.853566 2.631512 2.096073 17 H 6.390085 5.399395 4.071407 3.438893 2.130007 18 H 5.875050 4.643096 3.634039 2.754829 2.086513 19 H 4.535929 3.831284 2.376042 1.986263 1.019476 20 H 3.884443 2.718210 2.206978 1.091047 2.155755 21 O 2.295473 1.225820 2.409590 2.839602 4.294325 22 H 2.048567 2.641606 4.025624 4.973129 6.375329 23 H 2.062435 2.658839 3.957696 4.636881 6.091842 11 12 13 14 15 11 C 0.000000 12 H 1.087891 0.000000 13 H 1.086394 1.778243 0.000000 14 H 1.090286 1.789722 1.785300 0.000000 15 C 2.486664 3.410137 2.740677 2.708960 0.000000 16 H 3.401545 4.190013 3.704567 3.692033 1.085889 17 H 2.724749 3.697513 3.104259 2.489404 1.092875 18 H 2.718219 3.703215 2.521884 3.052926 1.085359 19 H 2.057047 2.370229 2.933575 2.425856 2.038068 20 H 2.611589 2.729894 2.464388 3.668223 3.049088 21 O 5.279709 5.335130 5.243571 6.263711 4.766568 22 H 7.437468 7.290168 7.603998 8.379600 6.940087 23 H 6.863294 6.498615 7.005897 7.868899 6.974100 16 17 18 19 20 16 H 0.000000 17 H 1.800800 0.000000 18 H 1.773576 1.793102 0.000000 19 H 2.345095 2.398324 2.914195 0.000000 20 H 3.371507 3.999269 2.935347 2.866786 0.000000 21 O 4.400178 5.838067 4.732026 4.629352 2.822155 22 H 6.372960 7.934052 7.125968 6.378579 5.181421 23 H 6.657913 7.959798 7.130475 6.133861 4.633822 21 22 23 21 O 0.000000 22 H 2.611562 0.000000 23 H 2.729367 1.761544 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.278002 -0.076391 -0.252653 2 6 0 4.281591 0.902778 0.326236 3 1 0 5.266820 0.685826 -0.088713 4 1 0 4.021760 1.934227 0.076755 5 1 0 4.338969 0.820010 1.414118 6 8 0 2.014084 0.245317 0.330644 7 6 0 0.935439 -0.527259 -0.045484 8 6 0 -0.313002 0.046488 0.484691 9 6 0 -1.329426 -0.023219 -0.343359 10 7 0 -2.679641 0.396035 0.206335 11 6 0 -3.562047 1.043691 -0.802733 12 1 0 -3.021336 1.872669 -1.254321 13 1 0 -3.796221 0.301798 -1.561027 14 1 0 -4.477008 1.398238 -0.327477 15 6 0 -3.351877 -0.711135 0.946528 16 1 0 -2.640132 -1.111188 1.662441 17 1 0 -4.251479 -0.337898 1.442297 18 1 0 -3.602192 -1.475411 0.217673 19 1 0 -2.405640 1.093298 0.897767 20 1 0 -1.422388 -0.336122 -1.384433 21 8 0 1.036390 -1.548998 -0.715179 22 1 0 3.511072 -1.112478 -0.004084 23 1 0 3.199393 -0.005484 -1.338421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5747452 0.4687498 0.4519987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.5506328060 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.45D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.851245 -0.524747 0.004649 0.000419 Ang= -63.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.816898723 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0041 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 -0.003995488 -0.002738050 0.002279028 2 6 0.004216044 -0.000909146 -0.000577551 3 1 0.001137297 0.001069007 0.002118285 4 1 0.000106312 -0.000795688 -0.000823669 5 1 0.000296324 -0.000640100 -0.001385391 6 8 -0.004734203 -0.004242628 -0.014786704 7 6 -0.000827073 0.005800340 -0.002318730 8 6 0.004873763 -0.009259624 -0.001466950 9 6 0.004572111 0.004313423 0.000226162 10 7 -0.007427885 0.005289122 0.002391275 11 6 0.000106319 -0.002303441 0.001141373 12 1 0.000081688 -0.000158885 0.000167135 13 1 0.000163316 0.000857606 -0.002395714 14 1 0.000837919 -0.000510370 0.000028995 15 6 0.001097147 0.000503158 -0.003579220 16 1 -0.000342055 0.001007472 0.001151379 17 1 0.001588546 -0.000420063 0.000067523 18 1 -0.000436997 -0.002951100 -0.002091899 19 1 -0.001176640 0.000322727 0.003774310 20 1 -0.000526485 -0.001733437 0.000103662 21 8 -0.004658651 0.006398197 0.014013711 22 1 0.002999319 -0.000237064 0.001900690 23 1 0.002049370 0.001338543 0.000062303 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786704 RMS 0.003692240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013237657 RMS 0.003235247 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00116 0.00230 0.00237 0.00239 Eigenvalues --- 0.00369 0.00824 0.01311 0.03106 0.03224 Eigenvalues --- 0.04099 0.05182 0.05368 0.05558 0.05648 Eigenvalues --- 0.05713 0.05822 0.05968 0.06015 0.06090 Eigenvalues --- 0.10538 0.10928 0.13239 0.13500 0.15726 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16022 0.16710 0.17815 0.18842 Eigenvalues --- 0.20640 0.22133 0.23640 0.24632 0.25689 Eigenvalues --- 0.27813 0.28937 0.29443 0.30366 0.30454 Eigenvalues --- 0.31092 0.34157 0.34794 0.34800 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.36324 0.40284 Eigenvalues --- 0.47218 0.65020 0.84486 RFO step: Lambda=-6.93626415D-03 EMin= 3.01294023D-04 Quartic linear search produced a step of 0.31366. Iteration 1 RMS(Cart)= 0.21852830 RMS(Int)= 0.04880958 Iteration 2 RMS(Cart)= 0.14603220 RMS(Int)= 0.01827634 Iteration 3 RMS(Cart)= 0.07878320 RMS(Int)= 0.00161244 Iteration 4 RMS(Cart)= 0.00248861 RMS(Int)= 0.00020400 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00020400 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86658 -0.00112 0.00300 0.00488 0.00788 2.87446 R2 2.69988 0.00768 -0.00412 0.00982 0.00571 2.70558 R3 2.06109 0.00126 -0.00157 -0.00159 -0.00316 2.05792 R4 2.06153 0.00169 -0.00153 -0.00055 -0.00208 2.05945 R5 2.06139 0.00182 -0.00114 0.00114 0.00000 2.06139 R6 2.06460 -0.00065 0.00023 -0.00081 -0.00057 2.06403 R7 2.06459 -0.00089 0.00024 -0.00115 -0.00091 2.06368 R8 2.60606 -0.01260 0.00905 -0.00674 0.00231 2.60836 R9 2.78302 -0.00403 -0.01361 -0.04025 -0.05386 2.72916 R10 2.31646 -0.01324 0.00318 -0.00548 -0.00231 2.31416 R11 2.48098 -0.00043 0.00064 0.00199 0.00263 2.48360 R12 2.86655 0.00504 -0.01303 -0.00889 -0.02192 2.84463 R13 2.06178 -0.00047 0.00042 -0.00136 -0.00095 2.06083 R14 2.81329 -0.00047 0.00346 0.00508 0.00854 2.82184 R15 2.81918 0.00135 -0.00097 0.00242 0.00144 2.82063 R16 1.92653 0.00357 -0.00182 0.00734 0.00553 1.93206 R17 2.05582 -0.00007 -0.00024 -0.00043 -0.00066 2.05515 R18 2.05299 0.00148 -0.00128 0.00078 -0.00050 2.05249 R19 2.06034 -0.00087 0.00089 0.00141 0.00230 2.06264 R20 2.05203 0.00043 -0.00092 -0.00125 -0.00217 2.04987 R21 2.06523 -0.00160 0.00154 -0.00005 0.00149 2.06672 R22 2.05103 0.00272 -0.00237 0.00006 -0.00231 2.04872 A1 1.85890 0.00479 -0.00469 0.01064 0.00596 1.86485 A2 1.96583 -0.00296 0.00183 -0.01056 -0.00881 1.95701 A3 1.96658 -0.00261 0.00220 -0.01243 -0.01030 1.95629 A4 1.88589 0.00082 -0.00442 0.00427 -0.00014 1.88575 A5 1.90494 -0.00094 0.00154 0.00956 0.01114 1.91608 A6 1.87965 0.00104 0.00325 -0.00011 0.00303 1.88268 A7 1.90075 0.00338 -0.00457 0.00762 0.00306 1.90380 A8 1.94434 -0.00154 0.00083 -0.00627 -0.00546 1.93888 A9 1.94533 -0.00212 0.00123 -0.00761 -0.00639 1.93894 A10 1.89199 -0.00059 0.00109 0.00212 0.00321 1.89520 A11 1.89260 -0.00043 0.00130 0.00252 0.00383 1.89642 A12 1.88745 0.00131 0.00019 0.00203 0.00218 1.88963 A13 2.04254 -0.00616 0.00280 -0.01126 -0.00846 2.03408 A14 1.92475 0.00593 -0.00278 0.00793 0.00458 1.92933 A15 2.15501 -0.01232 0.01381 0.00464 0.01786 2.17287 A16 2.20336 0.00634 -0.01105 -0.01320 -0.02479 2.17857 A17 1.99167 0.00976 0.00711 0.04325 0.05035 2.04202 A18 2.03296 -0.00235 0.00928 -0.00024 0.00867 2.04164 A19 2.32268 0.00132 -0.01536 -0.01468 -0.03036 2.29232 A20 1.92752 0.00102 0.00610 0.01465 0.02036 1.94788 A21 1.98472 0.00040 -0.00067 -0.00400 -0.00478 1.97994 A22 1.95602 -0.00034 0.00181 -0.00485 -0.00313 1.95289 A23 1.76764 -0.00002 -0.00062 -0.02441 -0.02495 1.74269 A24 1.97368 -0.00122 -0.00133 -0.01071 -0.01216 1.96153 A25 1.89807 0.00071 -0.00317 0.01821 0.01493 1.91300 A26 1.86731 0.00072 0.00422 0.02844 0.03263 1.89994 A27 1.89469 -0.00072 0.00023 -0.00306 -0.00283 1.89186 A28 1.87945 0.00322 -0.00586 0.00623 0.00037 1.87982 A29 1.92136 -0.00060 0.00143 0.00337 0.00481 1.92617 A30 1.91534 -0.00092 0.00257 0.00188 0.00445 1.91978 A31 1.92864 0.00032 -0.00018 -0.00271 -0.00289 1.92574 A32 1.92350 -0.00122 0.00168 -0.00544 -0.00376 1.91974 A33 1.88092 -0.00214 0.00905 0.02003 0.02893 1.90985 A34 1.92041 -0.00017 0.00112 0.00199 0.00304 1.92346 A35 1.86851 0.00399 -0.00597 0.01262 0.00655 1.87505 A36 1.94580 0.00025 -0.00229 -0.01919 -0.02159 1.92421 A37 1.91184 -0.00020 -0.00235 -0.00286 -0.00541 1.90643 A38 1.93401 -0.00160 0.00055 -0.01045 -0.00991 1.92410 D1 3.13345 0.00060 -0.00267 -0.00145 -0.00412 3.12934 D2 -1.06381 0.00110 -0.00376 0.00222 -0.00154 -1.06535 D3 1.04617 0.00025 -0.00210 -0.00480 -0.00688 1.03929 D4 1.06911 -0.00177 0.00469 -0.00747 -0.00275 1.06636 D5 -3.12815 -0.00127 0.00360 -0.00380 -0.00017 -3.12833 D6 -1.01817 -0.00212 0.00527 -0.01082 -0.00550 -1.02368 D7 -1.06163 0.00105 -0.00253 0.01001 0.00743 -1.05421 D8 1.02429 0.00156 -0.00362 0.01368 0.01000 1.03429 D9 3.13427 0.00071 -0.00196 0.00666 0.00467 3.13894 D10 -3.13555 -0.00026 0.00324 -0.00710 -0.00386 -3.13942 D11 -1.01937 -0.00064 0.00024 -0.01131 -0.01104 -1.03041 D12 1.01997 0.00055 0.00251 -0.00390 -0.00142 1.01855 D13 -2.99940 -0.00389 0.04589 -0.09540 -0.04999 -3.04939 D14 0.15414 0.00002 0.04994 -0.04065 0.00977 0.16391 D15 2.46155 -0.00376 -0.11528 -0.34893 -0.46472 1.99683 D16 -0.69239 -0.00796 -0.11949 -0.40539 -0.52436 -1.21675 D17 3.01579 0.00031 -0.02966 -0.09969 -0.12860 2.88720 D18 -0.11753 0.00020 -0.02242 -0.05256 -0.07573 -0.19326 D19 2.55819 -0.00024 0.00083 -0.13707 -0.13589 2.42230 D20 -1.45939 -0.00192 0.00002 -0.16018 -0.15987 -1.61926 D21 0.52551 -0.00124 0.00524 -0.14236 -0.13685 0.38866 D22 -0.58985 -0.00015 -0.00461 -0.17393 -0.17880 -0.76865 D23 1.67576 -0.00183 -0.00543 -0.19704 -0.20278 1.47297 D24 -2.62253 -0.00115 -0.00021 -0.17922 -0.17977 -2.80230 D25 -0.94238 -0.00092 0.00097 -0.00689 -0.00588 -0.94826 D26 1.13022 -0.00062 0.00087 -0.00285 -0.00194 1.12828 D27 -3.05552 -0.00049 0.00017 -0.00370 -0.00348 -3.05900 D28 3.08409 0.00032 0.00021 0.01347 0.01366 3.09776 D29 -1.12649 0.00063 0.00011 0.01750 0.01760 -1.10890 D30 0.97095 0.00076 -0.00058 0.01665 0.01606 0.98701 D31 1.01252 -0.00030 -0.00212 -0.02772 -0.02987 0.98265 D32 3.08511 0.00000 -0.00222 -0.02369 -0.02593 3.05918 D33 -1.10063 0.00013 -0.00291 -0.02454 -0.02747 -1.12810 D34 0.88188 0.00117 0.00222 0.02581 0.02803 0.90991 D35 3.00684 0.00003 0.00563 0.01609 0.02173 3.02857 D36 -1.17336 0.00042 0.00331 0.01223 0.01546 -1.15790 D37 -3.13000 0.00033 0.00174 0.00630 0.00806 -3.12194 D38 -1.00504 -0.00080 0.00515 -0.00342 0.00176 -1.00328 D39 1.09794 -0.00042 0.00283 -0.00728 -0.00451 1.09343 D40 -1.04068 0.00096 -0.00016 0.04141 0.04131 -0.99937 D41 1.08428 -0.00017 0.00326 0.03169 0.03501 1.11929 D42 -3.09592 0.00021 0.00094 0.02783 0.02874 -3.06718 Item Value Threshold Converged? Maximum Force 0.013238 0.000450 NO RMS Force 0.003235 0.000300 NO Maximum Displacement 1.287265 0.001800 NO RMS Displacement 0.430172 0.001200 NO Predicted change in Energy=-6.519073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238452 -0.230099 -0.118714 2 6 0 0.027021 0.931050 0.827330 3 1 0 1.019965 0.815424 1.263939 4 1 0 -0.011626 1.885805 0.298248 5 1 0 -0.708529 0.956741 1.634101 6 8 0 -1.554470 -0.040239 -0.649661 7 6 0 -2.003927 -0.994314 -1.540119 8 6 0 -3.285953 -0.614275 -2.085751 9 6 0 -3.332198 -0.350164 -3.372376 10 7 0 -4.695308 -0.286670 -4.007882 11 6 0 -4.842991 0.831475 -4.986524 12 1 0 -4.572435 1.760331 -4.489767 13 1 0 -4.163352 0.640041 -5.811827 14 1 0 -5.869915 0.882374 -5.352876 15 6 0 -5.103398 -1.602503 -4.582284 16 1 0 -4.996280 -2.374373 -3.827693 17 1 0 -6.138326 -1.556963 -4.932918 18 1 0 -4.436173 -1.816765 -5.409480 19 1 0 -5.265203 -0.096138 -3.180705 20 1 0 -2.539333 -0.209419 -4.107798 21 8 0 -1.431567 -2.052072 -1.770755 22 1 0 -0.216998 -1.190418 0.394376 23 1 0 0.485452 -0.269458 -0.932415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521098 0.000000 3 H 2.142069 1.090841 0.000000 4 H 2.168492 1.092236 1.772698 0.000000 5 H 2.168391 1.092051 1.773325 1.770124 0.000000 6 O 1.431732 2.371923 3.319900 2.643585 2.631569 7 C 2.391929 3.665596 4.503534 3.955243 3.944660 8 C 3.647478 4.674385 5.639627 4.759734 4.790460 9 C 4.491325 5.528417 6.464932 5.431320 5.801419 10 N 5.915437 6.867496 7.853092 6.723041 7.019434 11 C 6.784121 7.584710 8.569877 7.237576 7.806545 12 H 6.469261 7.079141 8.079166 6.613759 7.285417 13 H 6.969471 7.856355 8.772913 7.491446 8.214496 14 H 7.768361 8.542317 9.552862 8.201318 8.686961 15 C 6.743490 7.874263 8.804559 7.868546 8.031690 16 H 6.402450 7.604513 8.502630 7.747211 7.701449 17 H 7.729531 8.796714 9.760655 8.760947 8.884095 18 H 6.937621 8.146679 9.012901 8.115651 8.437992 19 H 5.887441 6.717670 7.751718 6.605398 6.712242 20 H 4.605136 5.678233 6.524911 5.494771 6.138500 21 O 2.733560 4.216223 4.841684 4.669463 4.600955 22 H 1.089006 2.178903 2.511895 3.084570 2.527610 23 H 1.089814 2.179009 2.507318 2.531161 3.084827 6 7 8 9 10 6 O 0.000000 7 C 1.380285 0.000000 8 C 2.321617 1.444208 0.000000 9 C 3.266428 2.352956 1.314267 0.000000 10 N 4.604697 3.719428 2.405866 1.505313 0.000000 11 C 5.512045 4.824054 3.595698 2.506838 1.493252 12 H 5.205438 4.783903 3.615672 2.690900 2.106544 13 H 5.823831 5.057838 4.028247 2.760841 2.096662 14 H 6.449381 5.744992 4.426163 3.446960 2.134333 15 C 5.522779 4.385360 3.242279 2.483823 1.492612 16 H 5.233940 4.011450 3.009572 2.659681 2.116968 17 H 6.454338 5.377817 4.138967 3.430162 2.133457 18 H 5.840902 4.643727 3.717010 2.742165 2.091129 19 H 4.492087 3.759543 2.320521 1.959024 1.022401 20 H 3.599624 2.737827 2.193177 1.090546 2.159671 21 O 2.306389 1.224599 2.367538 3.012322 4.332827 22 H 2.049819 2.640804 3.987664 4.959731 6.344438 23 H 2.072142 2.663030 3.958861 4.531488 6.024871 11 12 13 14 15 11 C 0.000000 12 H 1.087539 0.000000 13 H 1.086131 1.780517 0.000000 14 H 1.091503 1.788636 1.783737 0.000000 15 C 2.481022 3.405750 2.724787 2.712190 0.000000 16 H 3.412308 4.208772 3.703680 3.700787 1.084742 17 H 2.717610 3.694975 3.082180 2.489734 1.093661 18 H 2.712483 3.695951 2.504438 3.056824 1.084136 19 H 2.073575 2.374879 2.945987 2.457945 2.063914 20 H 2.676277 2.856453 2.502546 3.719544 2.956391 21 O 5.503983 5.638485 5.571391 6.414165 4.646413 22 H 7.378479 7.178553 7.579001 8.323632 6.986692 23 H 6.785290 6.508227 6.800532 7.826742 6.806893 16 17 18 19 20 16 H 0.000000 17 H 1.787163 0.000000 18 H 1.768247 1.786599 0.000000 19 H 2.383541 2.442664 2.935181 0.000000 20 H 3.286650 3.930579 2.806410 2.881441 0.000000 21 O 4.128202 5.691924 4.724760 4.528842 3.175577 22 H 6.486074 7.973490 7.202673 6.281961 5.159959 23 H 6.546960 7.844497 6.830861 6.176964 4.385885 21 22 23 21 O 0.000000 22 H 2.627816 0.000000 23 H 2.748725 1.761243 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.226627 -0.069120 -0.254934 2 6 0 4.172721 1.058671 0.128121 3 1 0 5.163873 0.844755 -0.274114 4 1 0 3.830897 2.013353 -0.277735 5 1 0 4.249518 1.155788 1.213130 6 8 0 1.949952 0.250760 0.308658 7 6 0 0.931565 -0.652859 0.081615 8 6 0 -0.319045 -0.147072 0.597261 9 6 0 -1.260555 0.122229 -0.279285 10 7 0 -2.653889 0.321176 0.254574 11 6 0 -3.383745 1.449898 -0.395885 12 1 0 -2.774370 2.346701 -0.311340 13 1 0 -3.523971 1.193408 -1.441939 14 1 0 -4.352142 1.602661 0.083958 15 6 0 -3.440972 -0.946987 0.242188 16 1 0 -2.876584 -1.726788 0.742229 17 1 0 -4.403921 -0.798789 0.739040 18 1 0 -3.592707 -1.224962 -0.794663 19 1 0 -2.436746 0.565911 1.223212 20 1 0 -1.234811 0.184956 -1.367721 21 8 0 1.086058 -1.761697 -0.414623 22 1 0 3.544680 -1.027614 0.152579 23 1 0 3.135854 -0.178676 -1.335421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2799824 0.4968304 0.4505288 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7017356442 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.26D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997552 -0.069739 0.004756 0.001897 Ang= -8.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.821944093 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0041 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 -0.004152722 0.001341184 0.005614191 2 6 0.001672844 -0.003469292 -0.002069637 3 1 0.001204329 0.001239500 0.001492302 4 1 0.000095243 -0.000502006 -0.000172485 5 1 0.000235720 -0.000642520 -0.000511745 6 8 0.000980250 -0.006458217 -0.009812502 7 6 -0.003335850 0.003937508 0.005144599 8 6 -0.000485404 -0.008914818 -0.010178366 9 6 0.008329528 0.000055521 0.005505526 10 7 -0.005249234 0.006357451 0.000355563 11 6 -0.002240622 -0.002025560 0.001794935 12 1 0.000401146 -0.000240819 0.000125430 13 1 0.000682663 0.001179649 -0.001702097 14 1 0.001324816 -0.000791683 0.000374160 15 6 -0.003415096 0.000942516 -0.002796336 16 1 0.001252973 0.001722926 0.003186161 17 1 0.001889841 0.001079844 0.000032688 18 1 0.001411473 -0.001544760 -0.002869285 19 1 -0.003493140 -0.001655591 0.001410926 20 1 -0.002306886 -0.002719892 -0.002793166 21 8 0.000729477 0.012091451 0.007335229 22 1 0.002851502 -0.001420901 0.001992315 23 1 0.001617149 0.000438511 -0.001458404 ------------------------------------------------------------------- Cartesian Forces: Max 0.012091451 RMS 0.003707391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015268692 RMS 0.003411665 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.05D-03 DEPred=-6.52D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-01 DXNew= 2.0182D+00 2.5199D+00 Trust test= 7.74D-01 RLast= 8.40D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00230 0.00237 0.00238 0.00369 Eigenvalues --- 0.00569 0.00803 0.01391 0.02049 0.03735 Eigenvalues --- 0.04094 0.04853 0.05208 0.05439 0.05602 Eigenvalues --- 0.05648 0.05693 0.05914 0.05965 0.06109 Eigenvalues --- 0.08133 0.10666 0.12816 0.13499 0.13746 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16015 0.16582 0.17515 0.18250 Eigenvalues --- 0.20325 0.20694 0.23056 0.24640 0.25681 Eigenvalues --- 0.26344 0.28337 0.28952 0.29885 0.30380 Eigenvalues --- 0.30860 0.31719 0.34657 0.34800 0.34810 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.35048 0.36591 Eigenvalues --- 0.41366 0.65071 0.75064 RFO step: Lambda=-1.07575590D-02 EMin= 7.43025708D-04 Quartic linear search produced a step of 0.10255. Iteration 1 RMS(Cart)= 0.15785036 RMS(Int)= 0.00874139 Iteration 2 RMS(Cart)= 0.02036048 RMS(Int)= 0.00092185 Iteration 3 RMS(Cart)= 0.00020387 RMS(Int)= 0.00091750 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87446 -0.00280 0.00081 -0.00269 -0.00188 2.87258 R2 2.70558 0.00545 0.00059 0.06716 0.06775 2.77333 R3 2.05792 0.00225 -0.00032 0.00699 0.00666 2.06458 R4 2.05945 0.00215 -0.00021 0.00851 0.00829 2.06774 R5 2.06139 0.00156 0.00000 0.01273 0.01273 2.07412 R6 2.06403 -0.00036 -0.00006 -0.00525 -0.00531 2.05872 R7 2.06368 -0.00055 -0.00009 -0.00631 -0.00641 2.05727 R8 2.60836 -0.00826 0.00024 -0.10009 -0.09985 2.50851 R9 2.72916 0.00281 -0.00552 -0.02887 -0.03440 2.69476 R10 2.31416 -0.01148 -0.00024 -0.04973 -0.04997 2.26419 R11 2.48360 -0.00204 0.00027 0.00299 0.00326 2.48687 R12 2.84463 0.00698 -0.00225 0.05780 0.05555 2.90018 R13 2.06083 -0.00014 -0.00010 -0.00682 -0.00692 2.05392 R14 2.82184 -0.00181 0.00088 0.00034 0.00122 2.82306 R15 2.82063 -0.00131 0.00015 0.01298 0.01313 2.83375 R16 1.93206 0.00278 0.00057 0.03492 0.03548 1.96754 R17 2.05515 -0.00005 -0.00007 0.00028 0.00021 2.05536 R18 2.05249 0.00151 -0.00005 0.01142 0.01137 2.06386 R19 2.06264 -0.00141 0.00024 -0.00344 -0.00320 2.05944 R20 2.04987 0.00111 -0.00022 0.00397 0.00375 2.05362 R21 2.06672 -0.00175 0.00015 -0.01114 -0.01099 2.05573 R22 2.04872 0.00336 -0.00024 0.01846 0.01823 2.06695 A1 1.86485 0.00328 0.00061 0.07085 0.07195 1.93680 A2 1.95701 -0.00222 -0.00090 -0.05336 -0.05706 1.89995 A3 1.95629 -0.00131 -0.00106 -0.05836 -0.06128 1.89501 A4 1.88575 0.00130 -0.00001 0.04676 0.04769 1.93344 A5 1.91608 -0.00147 0.00114 0.01174 0.01428 1.93036 A6 1.88268 0.00050 0.00031 -0.01233 -0.01630 1.86638 A7 1.90380 0.00270 0.00031 0.05851 0.05924 1.96305 A8 1.93888 -0.00078 -0.00056 -0.03061 -0.03158 1.90730 A9 1.93894 -0.00122 -0.00066 -0.03647 -0.03745 1.90148 A10 1.89520 -0.00076 0.00033 -0.00032 0.00034 1.89554 A11 1.89642 -0.00065 0.00039 -0.00023 0.00065 1.89707 A12 1.88963 0.00068 0.00022 0.00982 0.00881 1.89845 A13 2.03408 -0.00389 -0.00087 -0.06468 -0.06555 1.96853 A14 1.92933 0.01032 0.00047 0.06974 0.06909 1.99842 A15 2.17287 -0.01465 0.00183 -0.10682 -0.10597 2.06690 A16 2.17857 0.00431 -0.00254 0.03168 0.02781 2.20638 A17 2.04202 0.01527 0.00516 0.12710 0.13226 2.17428 A18 2.04164 -0.00355 0.00089 -0.04380 -0.04321 1.99843 A19 2.29232 0.00507 -0.00311 0.02381 0.02041 2.31273 A20 1.94788 -0.00142 0.00209 0.02228 0.02407 1.97195 A21 1.97994 0.00061 -0.00049 -0.01132 -0.01373 1.96621 A22 1.95289 -0.00090 -0.00032 -0.02662 -0.02836 1.92453 A23 1.74269 0.00108 -0.00256 -0.01495 -0.01667 1.72602 A24 1.96153 -0.00002 -0.00125 -0.03739 -0.03998 1.92155 A25 1.91300 -0.00007 0.00153 0.05396 0.05569 1.96869 A26 1.89994 -0.00064 0.00335 0.04644 0.04997 1.94991 A27 1.89186 -0.00065 -0.00029 -0.00806 -0.00846 1.88340 A28 1.87982 0.00247 0.00004 0.05526 0.05511 1.93493 A29 1.92617 -0.00102 0.00049 -0.00094 -0.00058 1.92559 A30 1.91978 -0.00082 0.00046 -0.01107 -0.01079 1.90899 A31 1.92574 0.00068 -0.00030 -0.00706 -0.00739 1.91835 A32 1.91974 -0.00063 -0.00039 -0.02650 -0.02708 1.89265 A33 1.90985 -0.00552 0.00297 -0.01022 -0.00795 1.90190 A34 1.92346 -0.00076 0.00031 -0.00588 -0.00582 1.91763 A35 1.87505 0.00269 0.00067 0.07537 0.07540 1.95046 A36 1.92421 0.00271 -0.00221 -0.03116 -0.03367 1.89054 A37 1.90643 0.00128 -0.00056 0.00766 0.00609 1.91252 A38 1.92410 -0.00046 -0.00102 -0.03300 -0.03422 1.88988 D1 3.12934 0.00092 -0.00042 0.01403 0.01354 -3.14031 D2 -1.06535 0.00123 -0.00016 0.03222 0.03162 -1.03373 D3 1.03929 0.00074 -0.00071 -0.00068 -0.00094 1.03835 D4 1.06636 -0.00147 -0.00028 -0.05710 -0.05570 1.01067 D5 -3.12833 -0.00115 -0.00002 -0.03890 -0.03762 3.11724 D6 -1.02368 -0.00164 -0.00056 -0.07180 -0.07018 -1.09386 D7 -1.05421 0.00046 0.00076 0.03997 0.03899 -1.01522 D8 1.03429 0.00077 0.00103 0.05817 0.05707 1.09136 D9 3.13894 0.00028 0.00048 0.02527 0.02451 -3.11974 D10 -3.13942 -0.00016 -0.00040 -0.00609 -0.00728 3.13649 D11 -1.03041 -0.00024 -0.00113 -0.00407 -0.00370 -1.03411 D12 1.01855 0.00028 -0.00015 0.01449 0.01364 1.03220 D13 -3.04939 -0.00227 -0.00513 -0.11235 -0.11563 3.11817 D14 0.16391 -0.00246 0.00100 -0.03474 -0.03558 0.12833 D15 1.99683 -0.00139 -0.04766 0.07873 0.03261 2.02944 D16 -1.21675 -0.00214 -0.05377 -0.00607 -0.06137 -1.27812 D17 2.88720 0.00722 -0.01319 0.12740 0.11441 3.00160 D18 -0.19326 0.00499 -0.00777 0.07502 0.06707 -0.12619 D19 2.42230 -0.00168 -0.01393 -0.04329 -0.05721 2.36510 D20 -1.61926 -0.00197 -0.01639 -0.12806 -0.14442 -1.76368 D21 0.38866 -0.00247 -0.01403 -0.09295 -0.10680 0.28186 D22 -0.76865 0.00037 -0.01834 -0.00042 -0.01890 -0.78755 D23 1.47297 0.00008 -0.02079 -0.08519 -0.10611 1.36686 D24 -2.80230 -0.00042 -0.01843 -0.05008 -0.06849 -2.87078 D25 -0.94826 -0.00095 -0.00060 -0.04439 -0.04478 -0.99304 D26 1.12828 -0.00091 -0.00020 -0.03120 -0.03116 1.09712 D27 -3.05900 -0.00076 -0.00036 -0.03005 -0.03012 -3.08912 D28 3.09776 -0.00022 0.00140 0.03518 0.03633 3.13408 D29 -1.10890 -0.00017 0.00180 0.04837 0.04996 -1.05894 D30 0.98701 -0.00003 0.00165 0.04952 0.05100 1.03800 D31 0.98265 0.00066 -0.00306 -0.03652 -0.03966 0.94299 D32 3.05918 0.00070 -0.00266 -0.02333 -0.02603 3.03315 D33 -1.12810 0.00085 -0.00282 -0.02218 -0.02499 -1.15309 D34 0.90991 0.00055 0.00287 0.07007 0.07253 0.98244 D35 3.02857 -0.00014 0.00223 0.02101 0.02266 3.05123 D36 -1.15790 0.00050 0.00159 0.02345 0.02422 -1.13368 D37 -3.12194 0.00060 0.00083 -0.00008 0.00135 -3.12059 D38 -1.00328 -0.00008 0.00018 -0.04913 -0.04852 -1.05180 D39 1.09343 0.00056 -0.00046 -0.04669 -0.04696 1.04647 D40 -0.99937 0.00006 0.00424 0.07589 0.08051 -0.91886 D41 1.11929 -0.00062 0.00359 0.02684 0.03065 1.14994 D42 -3.06718 0.00002 0.00295 0.02928 0.03221 -3.03498 Item Value Threshold Converged? Maximum Force 0.015269 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.459507 0.001800 NO RMS Displacement 0.153709 0.001200 NO Predicted change in Energy=-6.734715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279846 -0.215660 -0.036466 2 6 0 0.115349 0.889133 0.929954 3 1 0 1.054904 0.671858 1.454078 4 1 0 0.231534 1.822849 0.380837 5 1 0 -0.675372 1.012765 1.667963 6 8 0 -1.537605 0.109001 -0.719425 7 6 0 -1.913790 -0.830727 -1.578209 8 6 0 -3.148415 -0.566213 -2.240951 9 6 0 -3.275725 -0.384023 -3.538038 10 7 0 -4.727238 -0.307645 -4.030592 11 6 0 -4.947203 0.805093 -5.002783 12 1 0 -4.646064 1.733328 -4.522489 13 1 0 -4.352590 0.655226 -5.906531 14 1 0 -5.998141 0.857847 -5.286385 15 6 0 -5.137966 -1.614169 -4.641308 16 1 0 -4.990663 -2.406649 -3.912437 17 1 0 -6.192971 -1.583748 -4.904829 18 1 0 -4.564669 -1.836859 -5.545797 19 1 0 -5.198893 -0.144203 -3.116874 20 1 0 -2.549463 -0.286564 -4.340762 21 8 0 -1.297492 -1.857858 -1.605801 22 1 0 -0.370140 -1.153338 0.516916 23 1 0 0.528462 -0.350075 -0.761622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520103 0.000000 3 H 2.188827 1.097578 0.000000 4 H 2.142701 1.089428 1.776109 0.000000 5 H 2.137884 1.088660 1.776463 1.770708 0.000000 6 O 1.467582 2.461974 3.429581 2.697722 2.694412 7 C 2.329174 3.655982 4.501740 3.934684 3.933163 8 C 3.634740 4.777533 5.731836 4.899535 4.887609 9 C 4.611361 5.751805 6.692567 5.703397 5.984589 10 N 5.978361 7.034909 8.029582 6.970590 7.115801 11 C 6.891333 7.799607 8.816694 7.539132 7.924046 12 H 6.556434 7.287857 8.327491 6.916761 7.389675 13 H 7.197455 8.170356 9.133445 7.868197 8.427498 14 H 7.836643 8.718865 9.757760 8.476879 8.758928 15 C 6.838255 8.056227 8.985059 8.115821 8.162256 16 H 6.481928 7.770604 8.650177 7.974471 7.839323 17 H 7.780596 8.941741 9.902280 8.989852 8.965900 18 H 7.165244 8.442094 9.320488 8.457069 8.676711 19 H 5.804399 6.759125 7.789065 6.752245 6.685467 20 H 4.866535 6.021955 6.891314 5.871718 6.426916 21 O 2.489022 3.996515 4.614768 4.453342 4.398300 22 H 1.092531 2.139623 2.498072 3.039444 2.471858 23 H 1.094203 2.137224 2.496160 2.472848 3.034705 6 7 8 9 10 6 O 0.000000 7 C 1.327446 0.000000 8 C 2.316390 1.426006 0.000000 9 C 3.347942 2.428033 1.315993 0.000000 10 N 4.616403 3.768725 2.400490 1.534709 0.000000 11 C 5.518791 4.858519 3.569851 2.520578 1.493897 12 H 5.173418 4.765342 3.568789 2.707424 2.100982 13 H 5.926936 5.185573 4.047027 2.801684 2.141641 14 H 6.427618 5.769209 4.407216 3.465618 2.133210 15 C 5.595809 4.515713 3.289109 2.489659 1.499558 16 H 5.333613 4.171247 3.094341 2.678097 2.118766 17 H 6.485017 5.472187 4.171444 3.437700 2.130986 18 H 6.020245 4.876599 3.813440 2.793421 2.158881 19 H 4.383709 3.691979 2.269316 1.983297 1.041178 20 H 3.780796 2.886502 2.201399 1.086886 2.199853 21 O 2.170680 1.198158 2.344713 3.133550 4.477268 22 H 2.117785 2.622304 3.958453 5.047467 6.354472 23 H 2.116877 2.619625 3.969201 4.709722 6.189535 11 12 13 14 15 11 C 0.000000 12 H 1.087651 0.000000 13 H 1.092147 1.778764 0.000000 14 H 1.089809 1.782727 1.770162 0.000000 15 C 2.453545 3.385530 2.714360 2.695717 0.000000 16 H 3.392055 4.198848 3.709262 3.682347 1.086728 17 H 2.695941 3.679959 3.066499 2.478897 1.087845 18 H 2.724171 3.714837 2.526973 3.063262 1.093782 19 H 2.126303 2.409667 3.022830 2.519857 2.118587 20 H 2.716457 2.916971 2.567073 3.754631 2.924586 21 O 5.652538 5.711096 5.843414 6.558800 4.901319 22 H 7.433171 7.211932 7.771195 8.330520 7.039304 23 H 7.021736 6.727586 7.162778 8.033001 6.982715 16 17 18 19 20 16 H 0.000000 17 H 1.762825 0.000000 18 H 1.781571 1.768127 0.000000 19 H 2.407269 2.501453 3.027703 0.000000 20 H 3.261545 3.908453 2.813641 2.921925 0.000000 21 O 4.388764 5.909690 5.118442 4.521159 3.393584 22 H 6.522207 7.967806 7.403901 6.126959 5.394236 23 H 6.679661 7.991607 7.144147 6.196143 4.721007 21 22 23 21 O 0.000000 22 H 2.421209 0.000000 23 H 2.513992 1.757093 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.245813 -0.099836 -0.146737 2 6 0 4.296501 0.961276 0.137531 3 1 0 5.305272 0.641476 -0.153650 4 1 0 4.048019 1.869444 -0.410505 5 1 0 4.294969 1.183676 1.203232 6 8 0 1.911357 0.362034 0.252890 7 6 0 0.963569 -0.536255 0.014374 8 6 0 -0.344774 -0.136608 0.416881 9 6 0 -1.355987 0.045871 -0.405303 10 7 0 -2.704285 0.285664 0.287462 11 6 0 -3.476434 1.406429 -0.328493 12 1 0 -2.854507 2.298163 -0.296837 13 1 0 -3.731395 1.179107 -1.365847 14 1 0 -4.400078 1.578266 0.223810 15 6 0 -3.523455 -0.970344 0.278650 16 1 0 -2.953613 -1.767078 0.749258 17 1 0 -4.437023 -0.820008 0.849788 18 1 0 -3.798936 -1.267515 -0.737302 19 1 0 -2.356582 0.512255 1.242351 20 1 0 -1.429355 0.049889 -1.489702 21 8 0 1.292270 -1.628379 -0.352782 22 1 0 3.514888 -1.014908 0.386053 23 1 0 3.267933 -0.334859 -1.215173 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6419069 0.4745010 0.4356106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.8907113298 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.59D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999980 0.005470 0.000011 -0.003317 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.815987601 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0039 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 0.008307679 0.000670262 0.005859679 2 6 -0.011428235 0.004046406 -0.005694755 3 1 -0.003460878 -0.003074015 -0.004230500 4 1 0.000951502 0.003818465 0.002097665 5 1 0.000107508 0.003399372 0.003568995 6 8 0.025877444 0.031653561 0.028158025 7 6 -0.015052758 0.004172339 0.002574493 8 6 -0.012459217 0.002793315 -0.017641635 9 6 0.002319349 0.002038251 0.019691489 10 7 0.012196398 -0.005099067 -0.013790446 11 6 -0.004078597 0.005619493 0.004951974 12 1 0.000225395 0.000660491 -0.000364829 13 1 0.001031159 -0.003127916 0.004696144 14 1 -0.000610485 -0.000735788 0.001176325 15 6 -0.008847646 -0.004359220 0.004591729 16 1 0.003215061 0.001413867 0.001521700 17 1 -0.002869407 0.002190603 -0.000986813 18 1 0.002739557 0.005844597 0.005085639 19 1 0.001305311 -0.003811997 -0.011231877 20 1 -0.003464454 -0.000651294 -0.004635195 21 8 0.014943242 -0.045503487 -0.016998136 22 1 -0.005041823 -0.000229899 -0.004949583 23 1 -0.005906105 -0.001728338 -0.003450089 ------------------------------------------------------------------- Cartesian Forces: Max 0.045503487 RMS 0.010425894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047085999 RMS 0.008858025 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 5.96D-03 DEPred=-6.73D-03 R=-8.84D-01 Trust test=-8.84D-01 RLast= 4.94D-01 DXMaxT set to 1.01D+00 ITU= -1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00230 0.00237 0.00238 0.00369 Eigenvalues --- 0.00568 0.00794 0.01405 0.03687 0.03748 Eigenvalues --- 0.03863 0.04792 0.05385 0.05443 0.05548 Eigenvalues --- 0.05711 0.05769 0.05794 0.05965 0.06086 Eigenvalues --- 0.10195 0.11047 0.13300 0.13750 0.15915 Eigenvalues --- 0.15991 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16012 0.16294 0.16398 0.16560 0.17974 Eigenvalues --- 0.20412 0.20687 0.22462 0.24834 0.25690 Eigenvalues --- 0.27653 0.28915 0.29015 0.29800 0.30381 Eigenvalues --- 0.30692 0.33353 0.34787 0.34802 0.34811 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34833 0.35263 0.37647 Eigenvalues --- 0.43864 0.65495 0.85367 RFO step: Lambda=-6.05486633D-03 EMin= 7.27066593D-04 Quartic linear search produced a step of -0.66610. Iteration 1 RMS(Cart)= 0.23500181 RMS(Int)= 0.01839444 Iteration 2 RMS(Cart)= 0.08151580 RMS(Int)= 0.00132295 Iteration 3 RMS(Cart)= 0.00286494 RMS(Int)= 0.00025114 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00025114 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87258 -0.00035 0.00125 -0.00515 -0.00390 2.86868 R2 2.77333 -0.01881 -0.04513 -0.00622 -0.05135 2.72198 R3 2.06458 -0.00189 -0.00444 0.00177 -0.00266 2.06192 R4 2.06774 -0.00186 -0.00552 0.00148 -0.00405 2.06370 R5 2.07412 -0.00437 -0.00848 -0.00065 -0.00913 2.06499 R6 2.05872 0.00232 0.00353 0.00110 0.00464 2.06336 R7 2.05727 0.00273 0.00427 0.00109 0.00536 2.06263 R8 2.50851 0.04378 0.06651 0.02030 0.08681 2.59532 R9 2.69476 0.01179 0.02291 -0.00134 0.02157 2.71633 R10 2.26419 0.04709 0.03328 0.00455 0.03784 2.30203 R11 2.48687 -0.01086 -0.00217 -0.00618 -0.00835 2.47851 R12 2.90018 -0.00275 -0.03700 0.00897 -0.02803 2.87215 R13 2.05392 0.00105 0.00461 -0.00023 0.00438 2.05829 R14 2.82306 -0.00450 -0.00081 -0.00697 -0.00779 2.81527 R15 2.83375 -0.00702 -0.00874 -0.01205 -0.02080 2.81296 R16 1.96754 -0.01105 -0.02364 -0.00180 -0.02544 1.94210 R17 2.05536 0.00046 -0.00014 0.00006 -0.00008 2.05528 R18 2.06386 -0.00289 -0.00757 0.00043 -0.00714 2.05672 R19 2.05944 0.00025 0.00213 -0.00139 0.00074 2.06018 R20 2.05362 0.00043 -0.00250 0.00194 -0.00056 2.05306 R21 2.05573 0.00308 0.00732 -0.00022 0.00711 2.06283 R22 2.06695 -0.00396 -0.01214 0.00246 -0.00968 2.05727 A1 1.93680 -0.01478 -0.04792 -0.01102 -0.05889 1.87791 A2 1.89995 0.00905 0.03801 0.00931 0.04763 1.94758 A3 1.89501 0.00920 0.04082 0.00905 0.04971 1.94472 A4 1.93344 -0.00014 -0.03177 0.00422 -0.02744 1.90600 A5 1.93036 0.00009 -0.00952 -0.01194 -0.02155 1.90882 A6 1.86638 -0.00259 0.01085 0.00127 0.01215 1.87854 A7 1.96305 -0.00900 -0.03946 -0.00675 -0.04618 1.91686 A8 1.90730 0.00604 0.02104 0.00723 0.02824 1.93554 A9 1.90148 0.00650 0.02495 0.00689 0.03179 1.93328 A10 1.89554 0.00044 -0.00022 -0.00266 -0.00284 1.89270 A11 1.89707 0.00019 -0.00043 -0.00271 -0.00313 1.89394 A12 1.89845 -0.00421 -0.00587 -0.00202 -0.00799 1.89046 A13 1.96853 0.02304 0.04366 0.00886 0.05252 2.02105 A14 1.99842 -0.01464 -0.04602 0.01681 -0.03006 1.96837 A15 2.06690 0.02908 0.07059 0.00418 0.07394 2.14084 A16 2.20638 -0.01303 -0.01853 -0.01448 -0.03387 2.17251 A17 2.17428 -0.00178 -0.08810 0.06626 -0.02184 2.15244 A18 1.99843 0.00213 0.02878 -0.01269 0.01577 2.01420 A19 2.31273 0.00467 -0.01359 0.03030 0.01637 2.32910 A20 1.97195 -0.00680 -0.01604 -0.01664 -0.03298 1.93897 A21 1.96621 -0.00142 0.00915 0.01199 0.02086 1.98708 A22 1.92453 0.00049 0.01889 0.00586 0.02427 1.94880 A23 1.72602 0.00140 0.01110 -0.00636 0.00496 1.73099 A24 1.92155 0.00510 0.02663 0.00720 0.03339 1.95494 A25 1.96869 -0.00231 -0.03710 -0.00514 -0.04217 1.92652 A26 1.94991 -0.00388 -0.03329 -0.01483 -0.04801 1.90191 A27 1.88340 0.00219 0.00564 0.00022 0.00585 1.88926 A28 1.93493 -0.00716 -0.03671 -0.00445 -0.04117 1.89376 A29 1.92559 -0.00078 0.00038 -0.00110 -0.00072 1.92487 A30 1.90899 0.00172 0.00719 -0.00025 0.00694 1.91592 A31 1.91835 0.00023 0.00493 0.00417 0.00910 1.92745 A32 1.89265 0.00379 0.01804 0.00147 0.01949 1.91215 A33 1.90190 -0.00241 0.00530 -0.01703 -0.01188 1.89001 A34 1.91763 0.00031 0.00388 0.00130 0.00532 1.92295 A35 1.95046 -0.00971 -0.05023 -0.00608 -0.05652 1.89394 A36 1.89054 0.00326 0.02243 0.01156 0.03420 1.92473 A37 1.91252 0.00412 -0.00406 0.00627 0.00169 1.91421 A38 1.88988 0.00486 0.02280 0.00477 0.02765 1.91753 D1 -3.14031 -0.00015 -0.00902 0.00731 -0.00169 3.14119 D2 -1.03373 -0.00130 -0.02106 0.00453 -0.01656 -1.05029 D3 1.03835 0.00095 0.00063 0.01035 0.01101 1.04937 D4 1.01067 0.00351 0.03710 0.00293 0.04001 1.05068 D5 3.11724 0.00236 0.02506 0.00015 0.02514 -3.14080 D6 -1.09386 0.00462 0.04674 0.00596 0.05272 -1.04114 D7 -1.01522 -0.00333 -0.02597 -0.00855 -0.03451 -1.04972 D8 1.09136 -0.00448 -0.03802 -0.01133 -0.04938 1.04198 D9 -3.11974 -0.00222 -0.01633 -0.00551 -0.02180 -3.14154 D10 3.13649 -0.00016 0.00485 -0.01083 -0.00556 3.13092 D11 -1.03411 0.00124 0.00247 -0.00362 -0.00143 -1.03554 D12 1.03220 -0.00202 -0.00909 -0.00695 -0.01619 1.01601 D13 3.11817 0.00296 0.07702 -0.09724 -0.01960 3.09857 D14 0.12833 -0.00490 0.02370 -0.13860 -0.11552 0.01282 D15 2.02944 -0.00944 -0.02172 -0.27312 -0.29428 1.73516 D16 -1.27812 0.00342 0.04088 -0.22565 -0.18533 -1.46346 D17 3.00160 -0.00045 -0.07621 0.15043 0.07474 3.07634 D18 -0.12619 -0.00024 -0.04467 0.05523 0.01004 -0.11615 D19 2.36510 -0.00365 0.03811 -0.23175 -0.19348 2.17161 D20 -1.76368 0.00233 0.09620 -0.20943 -0.11288 -1.87656 D21 0.28186 -0.00118 0.07114 -0.22715 -0.15585 0.12601 D22 -0.78755 -0.00374 0.01259 -0.15513 -0.14283 -0.93038 D23 1.36686 0.00224 0.07068 -0.13281 -0.06223 1.30463 D24 -2.87078 -0.00126 0.04562 -0.15053 -0.10520 -2.97598 D25 -0.99304 0.00189 0.02983 -0.00200 0.02797 -0.96507 D26 1.09712 0.00113 0.02075 -0.00480 0.01610 1.11322 D27 -3.08912 0.00071 0.02006 -0.00657 0.01364 -3.07549 D28 3.13408 -0.00152 -0.02420 -0.02353 -0.04783 3.08626 D29 -1.05894 -0.00228 -0.03328 -0.02633 -0.05970 -1.11864 D30 1.03800 -0.00270 -0.03397 -0.02811 -0.06216 0.97584 D31 0.94299 0.00135 0.02642 -0.00572 0.02064 0.96363 D32 3.03315 0.00060 0.01734 -0.00852 0.00877 3.04192 D33 -1.15309 0.00018 0.01665 -0.01029 0.00630 -1.14679 D34 0.98244 -0.00243 -0.04831 0.01815 -0.02995 0.95249 D35 3.05123 0.00028 -0.01510 0.02278 0.00766 3.05889 D36 -1.13368 0.00029 -0.01613 0.02570 0.00941 -1.12428 D37 -3.12059 -0.00030 -0.00090 0.04267 0.04198 -3.07862 D38 -1.05180 0.00241 0.03232 0.04730 0.07958 -0.97222 D39 1.04647 0.00242 0.03128 0.05022 0.08133 1.12780 D40 -0.91886 -0.00232 -0.05363 0.03038 -0.02305 -0.94191 D41 1.14994 0.00039 -0.02041 0.03500 0.01455 1.16449 D42 -3.03498 0.00039 -0.02145 0.03793 0.01630 -3.01868 Item Value Threshold Converged? Maximum Force 0.047086 0.000450 NO RMS Force 0.008858 0.000300 NO Maximum Displacement 0.958001 0.001800 NO RMS Displacement 0.300080 0.001200 NO Predicted change in Energy=-6.114628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310501 -0.235330 -0.010602 2 6 0 0.064141 1.083509 0.641132 3 1 0 0.973133 0.958648 1.234625 4 1 0 0.246462 1.852394 -0.112381 5 1 0 -0.734488 1.430687 1.299176 6 8 0 -1.510205 -0.016881 -0.777265 7 6 0 -1.994238 -1.109487 -1.454103 8 6 0 -3.221249 -0.834144 -2.150383 9 6 0 -3.278043 -0.572158 -3.434268 10 7 0 -4.676580 -0.395050 -4.002380 11 6 0 -4.882155 0.903462 -4.703121 12 1 0 -4.624940 1.705932 -4.015537 13 1 0 -4.224563 0.936194 -5.569752 14 1 0 -5.918627 0.997897 -5.027689 15 6 0 -5.077600 -1.553916 -4.846181 16 1 0 -4.964351 -2.459844 -4.257278 17 1 0 -6.113277 -1.441677 -5.172335 18 1 0 -4.419364 -1.595086 -5.712329 19 1 0 -5.213485 -0.417954 -3.126361 20 1 0 -2.520474 -0.410101 -4.199896 21 8 0 -1.459252 -2.202835 -1.405696 22 1 0 -0.496092 -1.012100 0.732856 23 1 0 0.481748 -0.592790 -0.671784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518042 0.000000 3 H 2.150324 1.092745 0.000000 4 H 2.163137 1.091883 1.772360 0.000000 5 H 2.161225 1.091495 1.772839 1.769914 0.000000 6 O 1.440410 2.387734 3.341606 2.649932 2.647413 7 C 2.383866 3.665538 4.506854 3.948885 3.952214 8 C 3.661924 4.718446 5.680248 4.836936 4.817976 9 C 4.543263 5.524519 6.497263 5.416227 5.734679 10 N 5.917977 6.798733 7.821635 6.664791 6.854188 11 C 6.649557 7.284182 8.339322 6.948243 7.314963 12 H 6.198580 6.637730 7.711100 6.243928 6.592234 13 H 6.899021 7.549156 8.562482 7.114238 7.720577 14 H 7.625161 8.242352 9.312061 7.930872 8.190959 15 C 6.917133 7.968947 8.938711 7.896673 8.095424 16 H 6.681395 7.863555 8.780706 7.932726 7.993882 17 H 7.859451 8.850619 9.850274 8.769282 8.891698 18 H 7.158308 8.224546 9.157551 8.063154 8.479080 19 H 5.812104 6.655954 7.693339 6.636985 6.562336 20 H 4.739695 5.687412 6.603998 5.429788 6.067787 21 O 2.671515 4.160563 4.783594 4.585522 4.587384 22 H 1.091121 2.171141 2.508833 3.077522 2.518880 23 H 1.092061 2.169821 2.506555 2.519368 3.075446 6 7 8 9 10 6 O 0.000000 7 C 1.373385 0.000000 8 C 2.341162 1.437419 0.000000 9 C 3.239328 2.420316 1.311573 0.000000 10 N 4.535450 3.768169 2.395973 1.519877 0.000000 11 C 5.256371 4.790423 3.506332 2.522028 1.489776 12 H 4.812075 4.626892 3.449803 2.709558 2.101658 13 H 5.589635 5.108594 3.979048 2.780525 2.105513 14 H 6.207259 5.710728 4.348691 3.460744 2.129375 15 C 5.625377 4.605522 3.351334 2.489127 1.488552 16 H 5.478109 4.301491 3.181244 2.661642 2.100276 17 H 6.521882 5.558964 4.226715 3.437367 2.127985 18 H 5.942120 4.924381 3.834315 2.745643 2.104797 19 H 4.403793 3.692995 2.257156 1.965839 1.027717 20 H 3.590218 2.881917 2.207125 1.089202 2.165187 21 O 2.275064 1.218180 2.352128 3.175250 4.512433 22 H 2.073487 2.652680 3.971298 5.029683 6.346628 23 H 2.076216 2.647547 3.994582 4.665593 6.143314 11 12 13 14 15 11 C 0.000000 12 H 1.087608 0.000000 13 H 1.088369 1.779995 0.000000 14 H 1.090199 1.788684 1.779745 0.000000 15 C 2.469286 3.394331 2.729813 2.692958 0.000000 16 H 3.393724 4.186566 3.715233 3.668808 1.086434 17 H 2.689888 3.668892 3.062589 2.451597 1.091605 18 H 2.734121 3.717269 2.542765 3.072472 1.088660 19 H 2.083769 2.376534 2.963418 2.473238 2.065589 20 H 2.748859 2.990044 2.567672 3.770298 2.874872 21 O 5.677884 5.666685 5.902526 6.576438 5.034926 22 H 7.242705 6.854365 7.577612 8.162588 7.239436 23 H 6.874730 6.522504 6.962560 7.903732 7.018240 16 17 18 19 20 16 H 0.000000 17 H 1.787184 0.000000 18 H 1.778199 1.784509 0.000000 19 H 2.347415 2.458382 2.950169 0.000000 20 H 3.190184 3.862385 2.701375 2.899112 0.000000 21 O 4.525847 6.035469 5.261056 4.498972 3.485347 22 H 6.852936 8.161408 7.567849 6.123753 5.365870 23 H 6.782451 8.029316 7.101590 6.204126 4.636192 21 22 23 21 O 0.000000 22 H 2.630386 0.000000 23 H 2.626471 1.762103 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.240707 -0.051520 -0.125713 2 6 0 4.070720 1.213377 -0.000951 3 1 0 5.115548 0.995755 -0.235616 4 1 0 3.714880 1.982245 -0.689738 5 1 0 4.019119 1.611627 1.013986 6 8 0 1.877865 0.288724 0.193159 7 6 0 0.971860 -0.740787 0.119359 8 6 0 -0.354818 -0.343281 0.504182 9 6 0 -1.296574 -0.045380 -0.358704 10 7 0 -2.657257 0.265887 0.242696 11 6 0 -3.201866 1.594394 -0.154675 12 1 0 -2.467413 2.354247 0.102413 13 1 0 -3.368045 1.591899 -1.230280 14 1 0 -4.143804 1.785995 0.359694 15 6 0 -3.631101 -0.832609 -0.003724 16 1 0 -3.200090 -1.759358 0.364655 17 1 0 -4.572245 -0.623304 0.508176 18 1 0 -3.802245 -0.908774 -1.076146 19 1 0 -2.400193 0.267522 1.237742 20 1 0 -1.311014 0.069776 -1.441704 21 8 0 1.291064 -1.877089 -0.182122 22 1 0 3.586446 -0.827706 0.558790 23 1 0 3.284844 -0.459381 -1.137789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0739440 0.5019052 0.4445342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.3401173528 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.98D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002576 0.002773 0.000350 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006650 0.002745 0.004031 Ang= -0.94 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.826832007 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0041 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 -0.000337293 0.001635899 -0.000041017 2 6 -0.000944093 -0.001550608 -0.000886810 3 1 0.000005478 0.000152487 0.000092151 4 1 0.000118412 0.000086234 0.000061471 5 1 0.000083559 0.000241439 0.000259458 6 8 -0.000004476 -0.002078427 -0.001076410 7 6 -0.000258301 0.000570707 -0.002661494 8 6 -0.001789945 0.002195017 -0.004163474 9 6 0.003918081 0.004108416 0.008940830 10 7 -0.000971012 -0.001796450 -0.002182061 11 6 0.000062142 0.000320030 0.001806875 12 1 0.000240426 -0.000037658 -0.000020670 13 1 0.000420109 0.000233240 0.000083406 14 1 0.000168349 -0.000625096 0.000372282 15 6 -0.002977999 -0.001158276 -0.001762412 16 1 0.000730647 0.000068402 0.000802180 17 1 0.000581289 0.000336436 -0.000150549 18 1 0.000235190 -0.000138784 0.000052736 19 1 -0.000485966 0.000366350 -0.000641555 20 1 -0.001118960 -0.001475720 -0.002010288 21 8 0.002600955 -0.000383079 0.003087418 22 1 -0.000152890 -0.000620337 0.000189690 23 1 -0.000123702 -0.000450221 -0.000151755 ------------------------------------------------------------------- Cartesian Forces: Max 0.008940830 RMS 0.001749254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005173876 RMS 0.001143804 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -4.89D-03 DEPred=-6.11D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 1.6971D+00 2.1960D+00 Trust test= 7.99D-01 RLast= 7.32D-01 DXMaxT set to 1.70D+00 ITU= 1 -1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00230 0.00237 0.00238 0.00368 Eigenvalues --- 0.00734 0.00764 0.01519 0.03306 0.03971 Eigenvalues --- 0.04093 0.05120 0.05478 0.05582 0.05640 Eigenvalues --- 0.05690 0.05737 0.05887 0.05908 0.06168 Eigenvalues --- 0.10595 0.10953 0.12355 0.13491 0.15788 Eigenvalues --- 0.15912 0.15993 0.16000 0.16001 0.16007 Eigenvalues --- 0.16009 0.16043 0.16293 0.17499 0.18638 Eigenvalues --- 0.19432 0.20659 0.22233 0.24888 0.25910 Eigenvalues --- 0.27632 0.28189 0.28957 0.29647 0.30476 Eigenvalues --- 0.30799 0.33320 0.34783 0.34795 0.34803 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34827 0.35119 0.37609 Eigenvalues --- 0.45160 0.65170 0.84832 RFO step: Lambda=-1.69485051D-03 EMin= 8.34267872D-04 Quartic linear search produced a step of 0.12692. Iteration 1 RMS(Cart)= 0.13973234 RMS(Int)= 0.01490476 Iteration 2 RMS(Cart)= 0.02889273 RMS(Int)= 0.00057592 Iteration 3 RMS(Cart)= 0.00057730 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00048823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86868 -0.00131 -0.00073 -0.00648 -0.00722 2.86147 R2 2.72198 -0.00130 0.00208 -0.00671 -0.00463 2.71735 R3 2.06192 0.00060 0.00051 0.00205 0.00256 2.06448 R4 2.06370 0.00015 0.00054 0.00053 0.00107 2.06477 R5 2.06499 0.00004 0.00046 -0.00014 0.00032 2.06531 R6 2.06336 0.00004 -0.00008 0.00051 0.00042 2.06378 R7 2.06263 0.00017 -0.00013 0.00104 0.00091 2.06353 R8 2.59532 -0.00330 -0.00165 -0.00790 -0.00955 2.58577 R9 2.71633 0.00076 -0.00163 0.00865 0.00702 2.72335 R10 2.30203 0.00161 -0.00154 0.00325 0.00171 2.30374 R11 2.47851 -0.00517 -0.00065 -0.00848 -0.00913 2.46939 R12 2.87215 0.00217 0.00349 0.01604 0.01954 2.89169 R13 2.05829 0.00042 -0.00032 0.00054 0.00021 2.05851 R14 2.81527 -0.00127 -0.00083 -0.00831 -0.00914 2.80613 R15 2.81296 0.00168 -0.00097 0.00446 0.00349 2.81645 R16 1.94210 -0.00030 0.00127 0.00046 0.00173 1.94384 R17 2.05528 0.00002 0.00002 0.00022 0.00024 2.05552 R18 2.05672 0.00019 0.00054 0.00100 0.00154 2.05826 R19 2.06018 -0.00033 -0.00031 -0.00049 -0.00080 2.05938 R20 2.05306 0.00045 0.00041 0.00167 0.00207 2.05514 R21 2.06283 -0.00047 -0.00049 -0.00167 -0.00216 2.06067 R22 2.05727 0.00011 0.00109 0.00045 0.00154 2.05881 A1 1.87791 -0.00022 0.00166 -0.00275 -0.00109 1.87681 A2 1.94758 0.00020 -0.00120 0.00391 0.00268 1.95026 A3 1.94472 0.00052 -0.00147 0.00839 0.00691 1.95163 A4 1.90600 -0.00009 0.00257 -0.00606 -0.00349 1.90251 A5 1.90882 -0.00013 -0.00092 0.00040 -0.00051 1.90830 A6 1.87854 -0.00029 -0.00053 -0.00415 -0.00470 1.87383 A7 1.91686 0.00012 0.00166 -0.00079 0.00087 1.91773 A8 1.93554 0.00009 -0.00042 0.00269 0.00226 1.93780 A9 1.93328 0.00039 -0.00072 0.00552 0.00479 1.93807 A10 1.89270 -0.00016 -0.00032 -0.00292 -0.00324 1.88946 A11 1.89394 -0.00028 -0.00031 -0.00341 -0.00373 1.89021 A12 1.89046 -0.00017 0.00010 -0.00139 -0.00130 1.88916 A13 2.02105 -0.00168 -0.00165 -0.00269 -0.00435 2.01671 A14 1.96837 -0.00188 0.00495 -0.01103 -0.00621 1.96215 A15 2.14084 -0.00315 -0.00406 -0.00660 -0.01079 2.13005 A16 2.17251 0.00492 -0.00077 0.01602 0.01511 2.18762 A17 2.15244 0.00074 0.01401 0.00342 0.01743 2.16987 A18 2.01420 0.00001 -0.00348 -0.01121 -0.01683 1.99738 A19 2.32910 0.00197 0.00467 0.03651 0.03889 2.36799 A20 1.93897 -0.00192 -0.00113 -0.02016 -0.02337 1.91561 A21 1.98708 -0.00200 0.00091 -0.00528 -0.00461 1.98246 A22 1.94880 0.00115 -0.00052 0.01316 0.01261 1.96140 A23 1.73099 0.00059 -0.00149 -0.01808 -0.01960 1.71139 A24 1.95494 0.00126 -0.00084 0.01399 0.01309 1.96803 A25 1.92652 -0.00051 0.00172 -0.00651 -0.00489 1.92164 A26 1.90191 -0.00061 0.00025 -0.00143 -0.00109 1.90082 A27 1.88926 0.00000 -0.00033 -0.00051 -0.00084 1.88842 A28 1.89376 0.00023 0.00177 0.00303 0.00481 1.89856 A29 1.92487 -0.00095 -0.00016 -0.00386 -0.00402 1.92086 A30 1.91592 -0.00019 -0.00049 -0.00317 -0.00366 1.91227 A31 1.92745 0.00044 0.00022 0.00275 0.00297 1.93042 A32 1.91215 0.00045 -0.00096 0.00170 0.00074 1.91289 A33 1.89001 -0.00129 -0.00252 -0.00675 -0.00926 1.88075 A34 1.92295 0.00004 -0.00006 0.00305 0.00298 1.92593 A35 1.89394 0.00010 0.00240 0.00107 0.00346 1.89741 A36 1.92473 0.00081 0.00007 0.00455 0.00461 1.92934 A37 1.91421 0.00026 0.00099 -0.00062 0.00039 1.91459 A38 1.91753 0.00004 -0.00083 -0.00143 -0.00227 1.91526 D1 3.14119 -0.00004 0.00150 -0.00476 -0.00326 3.13793 D2 -1.05029 -0.00010 0.00191 -0.00720 -0.00530 -1.05559 D3 1.04937 -0.00000 0.00128 -0.00350 -0.00222 1.04714 D4 1.05068 0.00010 -0.00199 0.00212 0.00014 1.05082 D5 -3.14080 0.00003 -0.00158 -0.00032 -0.00190 3.14049 D6 -1.04114 0.00013 -0.00222 0.00338 0.00117 -1.03996 D7 -1.04972 -0.00003 0.00057 -0.00105 -0.00049 -1.05021 D8 1.04198 -0.00010 0.00098 -0.00349 -0.00252 1.03946 D9 -3.14154 0.00000 0.00034 0.00021 0.00055 -3.14099 D10 3.13092 0.00017 -0.00163 0.01654 0.01489 -3.13737 D11 -1.03554 0.00023 -0.00065 0.01608 0.01545 -1.02009 D12 1.01601 -0.00024 -0.00032 0.00781 0.00749 1.02350 D13 3.09857 -0.00158 -0.01716 -0.06669 -0.08373 3.01484 D14 0.01282 0.00029 -0.01918 -0.03669 -0.05599 -0.04318 D15 1.73516 0.00021 -0.03321 -0.00542 -0.03852 1.69664 D16 -1.46346 -0.00200 -0.03131 -0.03692 -0.06834 -1.53180 D17 3.07634 -0.00146 0.02401 -0.09666 -0.07437 3.00197 D18 -0.11615 0.00019 0.00979 0.04596 0.05747 -0.05868 D19 2.17161 -0.00045 -0.03182 -0.15526 -0.18784 1.98377 D20 -1.87656 0.00059 -0.03266 -0.12890 -0.16237 -2.03893 D21 0.12601 0.00062 -0.03333 -0.13502 -0.16925 -0.04323 D22 -0.93038 -0.00183 -0.02053 -0.26787 -0.28750 -1.21789 D23 1.30463 -0.00079 -0.02137 -0.24150 -0.26203 1.04260 D24 -2.97598 -0.00076 -0.02204 -0.24762 -0.26891 3.03830 D25 -0.96507 0.00054 -0.00213 0.00693 0.00477 -0.96030 D26 1.11322 0.00045 -0.00191 0.00456 0.00262 1.11584 D27 -3.07549 0.00057 -0.00209 0.00621 0.00409 -3.07140 D28 3.08626 -0.00044 -0.00146 -0.01906 -0.02050 3.06575 D29 -1.11864 -0.00053 -0.00124 -0.02143 -0.02265 -1.14129 D30 0.97584 -0.00041 -0.00142 -0.01978 -0.02119 0.95465 D31 0.96363 -0.00016 -0.00241 -0.02224 -0.02464 0.93899 D32 3.04192 -0.00026 -0.00219 -0.02461 -0.02679 3.01513 D33 -1.14679 -0.00014 -0.00237 -0.02296 -0.02532 -1.17211 D34 0.95249 0.00043 0.00540 0.01568 0.02101 0.97350 D35 3.05889 0.00064 0.00385 0.01888 0.02266 3.08155 D36 -1.12428 0.00078 0.00427 0.01964 0.02385 -1.10043 D37 -3.07862 -0.00029 0.00550 0.03129 0.03685 -3.04177 D38 -0.97222 -0.00007 0.00394 0.03449 0.03850 -0.93372 D39 1.12780 0.00007 0.00436 0.03525 0.03969 1.16749 D40 -0.94191 -0.00052 0.00729 0.03134 0.03862 -0.90328 D41 1.16449 -0.00030 0.00574 0.03454 0.04027 1.20476 D42 -3.01868 -0.00016 0.00616 0.03530 0.04146 -2.97722 Item Value Threshold Converged? Maximum Force 0.005174 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.437119 0.001800 NO RMS Displacement 0.161014 0.001200 NO Predicted change in Energy=-1.107008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347093 -0.231883 0.036750 2 6 0 0.141606 1.102757 0.559038 3 1 0 0.981252 0.949762 1.241713 4 1 0 0.477775 1.744168 -0.258445 5 1 0 -0.649643 1.625479 1.100420 6 8 0 -1.450249 0.027009 -0.848549 7 6 0 -2.024903 -1.078448 -1.414289 8 6 0 -3.220881 -0.759445 -2.152359 9 6 0 -3.262308 -0.578803 -3.445893 10 7 0 -4.673594 -0.440772 -4.021025 11 6 0 -4.960557 0.907045 -4.574270 12 1 0 -4.764160 1.642179 -3.796988 13 1 0 -4.299699 1.086386 -5.421281 14 1 0 -5.998367 0.963334 -4.901979 15 6 0 -5.008389 -1.537898 -4.972612 16 1 0 -4.865382 -2.482632 -4.453236 17 1 0 -6.039270 -1.441586 -5.314832 18 1 0 -4.331206 -1.480803 -5.824149 19 1 0 -5.199417 -0.584132 -3.148646 20 1 0 -2.531925 -0.559486 -4.253838 21 8 0 -1.597663 -2.202802 -1.215636 22 1 0 -0.685410 -0.883661 0.845594 23 1 0 0.435482 -0.766400 -0.507038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514224 0.000000 3 H 2.147724 1.092912 0.000000 4 H 2.161556 1.092106 1.770605 0.000000 5 H 2.161648 1.091974 1.770982 1.769653 0.000000 6 O 1.437961 2.381709 3.336595 2.648421 2.644722 7 C 2.374287 3.653141 4.494992 3.945445 3.940346 8 C 3.650915 4.703806 5.665601 4.851294 4.783273 9 C 4.554957 5.518491 6.505226 5.435461 5.688043 10 N 5.935300 6.822435 7.849031 6.742965 6.833065 11 C 6.621384 7.240251 8.314601 6.993038 7.162558 12 H 6.141673 6.582741 7.673181 6.325312 6.396416 13 H 6.866661 7.449140 8.503094 7.064830 7.493071 14 H 7.599769 8.218359 9.298399 8.007030 8.066974 15 C 6.966137 8.005914 8.982321 7.943130 8.117101 16 H 6.755797 7.940267 8.854203 8.000715 8.092720 17 H 7.905928 8.898273 9.899220 8.842396 8.922467 18 H 7.196048 8.211328 9.168221 8.031426 8.435197 19 H 5.815142 6.717071 7.734905 6.782680 6.605860 20 H 4.825968 5.751052 6.694873 5.507112 6.081540 21 O 2.648947 4.135365 4.756893 4.560946 4.573685 22 H 1.092475 2.170697 2.509206 3.078536 2.522300 23 H 1.092629 2.171780 2.510221 2.523200 3.079367 6 7 8 9 10 6 O 0.000000 7 C 1.368329 0.000000 8 C 2.335288 1.441136 0.000000 9 C 3.224401 2.430685 1.306743 0.000000 10 N 4.546799 3.770579 2.388271 1.530215 0.000000 11 C 5.194009 4.748234 3.416038 2.522901 1.484938 12 H 4.720601 4.536804 3.294589 2.703995 2.096922 13 H 5.491041 5.090893 3.905995 2.784096 2.105404 14 H 6.163796 5.667563 4.271160 3.461848 2.121938 15 C 5.667203 4.666255 3.428556 2.509887 1.490399 16 H 5.563740 4.390359 3.311765 2.684986 2.095896 17 H 6.569899 5.609032 4.290672 3.456711 2.130877 18 H 5.943905 4.992774 3.903232 2.759031 2.109538 19 H 4.440743 3.651011 2.222145 1.959790 1.028634 20 H 3.620773 2.930773 2.220554 1.089315 2.157554 21 O 2.264628 1.219086 2.365495 3.222183 4.520653 22 H 2.069884 2.634247 3.928329 5.014998 6.307594 23 H 2.074152 2.640828 4.009503 4.727124 6.209411 11 12 13 14 15 11 C 0.000000 12 H 1.087732 0.000000 13 H 1.089185 1.778471 0.000000 14 H 1.089776 1.790280 1.780530 0.000000 15 C 2.477642 3.399210 2.755070 2.690949 0.000000 16 H 3.393172 4.177915 3.740989 3.655093 1.087531 17 H 2.688517 3.665974 3.070518 2.440443 1.090462 18 H 2.767688 3.748312 2.598798 3.098972 1.089473 19 H 2.076793 2.359292 2.960573 2.471265 2.067127 20 H 2.855108 3.168424 2.682693 3.841261 2.758042 21 O 5.679844 5.610166 5.983913 6.555894 5.117618 22 H 7.131510 6.676050 7.497859 8.041983 7.277890 23 H 6.961324 6.607670 7.071389 7.981346 7.083239 16 17 18 19 20 16 H 0.000000 17 H 1.790010 0.000000 18 H 1.780002 1.782814 0.000000 19 H 2.327625 2.476478 2.952309 0.000000 20 H 3.030391 3.768989 2.559710 2.887485 0.000000 21 O 4.608508 6.091858 5.406657 4.396505 3.578269 22 H 6.935883 8.180828 7.624558 6.034893 5.433131 23 H 6.827670 8.092785 7.176584 6.226026 4.784018 21 22 23 21 O 0.000000 22 H 2.611706 0.000000 23 H 2.588250 1.760615 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.246354 -0.068179 -0.076765 2 6 0 4.068878 1.203041 -0.094889 3 1 0 5.126710 0.959419 -0.221765 4 1 0 3.766485 1.853738 -0.918204 5 1 0 3.954301 1.757536 0.838822 6 8 0 1.869648 0.309059 0.096737 7 6 0 0.975381 -0.725641 0.141548 8 6 0 -0.354718 -0.288253 0.482726 9 6 0 -1.297821 -0.048193 -0.389343 10 7 0 -2.674450 0.217351 0.223794 11 6 0 -3.159312 1.605559 0.016845 12 1 0 -2.404774 2.289457 0.399097 13 1 0 -3.296650 1.773548 -1.050507 14 1 0 -4.106941 1.751580 0.534811 15 6 0 -3.679574 -0.809473 -0.171995 16 1 0 -3.285333 -1.784094 0.106234 17 1 0 -4.629552 -0.623438 0.330041 18 1 0 -3.818940 -0.764274 -1.251572 19 1 0 -2.422659 0.074272 1.210819 20 1 0 -1.372230 -0.046427 -1.476112 21 8 0 1.320748 -1.885756 -0.003447 22 1 0 3.540203 -0.728668 0.742326 23 1 0 3.352240 -0.633689 -1.005648 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1030682 0.5004027 0.4432643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.3161723551 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.53D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001489 0.000452 0.000975 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827151532 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0041 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 0.000395999 -0.000125932 0.000057799 2 6 0.000481213 0.000303558 0.000352666 3 1 0.000065763 0.000073984 0.000046120 4 1 -0.000033452 -0.000058728 -0.000024517 5 1 -0.000019964 -0.000140720 -0.000073590 6 8 0.000193124 0.000605449 -0.000096428 7 6 -0.001941195 0.001559745 0.000362747 8 6 0.003013346 -0.003628708 -0.000729975 9 6 -0.001339645 -0.001204385 0.000653463 10 7 -0.000738911 -0.001844940 0.000279943 11 6 -0.000306714 0.001433809 -0.000472330 12 1 0.000011442 -0.000344007 0.000035908 13 1 0.000270653 -0.000193738 0.000210093 14 1 -0.000374892 0.000271340 -0.000032678 15 6 0.000381039 0.000098133 0.000046237 16 1 0.000249580 -0.000168528 -0.000350433 17 1 0.000201976 0.000422053 0.000348866 18 1 -0.000170516 -0.000089208 0.000384615 19 1 -0.000912893 0.002054138 -0.000844385 20 1 0.000877419 0.000351282 0.000448178 21 8 -0.000336779 0.000236939 -0.000862966 22 1 0.000097208 0.000051006 0.000014575 23 1 -0.000063799 0.000337456 0.000246091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003628708 RMS 0.000847995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573654 RMS 0.000741510 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.20D-04 DEPred=-1.11D-03 R= 2.89D-01 Trust test= 2.89D-01 RLast= 5.99D-01 DXMaxT set to 1.70D+00 ITU= 0 1 -1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00230 0.00237 0.00243 0.00366 Eigenvalues --- 0.00671 0.00818 0.01649 0.03192 0.03932 Eigenvalues --- 0.04765 0.05145 0.05442 0.05566 0.05622 Eigenvalues --- 0.05691 0.05726 0.05875 0.05915 0.06183 Eigenvalues --- 0.10456 0.10990 0.12379 0.13493 0.15508 Eigenvalues --- 0.15931 0.15992 0.15999 0.16002 0.16007 Eigenvalues --- 0.16013 0.16066 0.16318 0.17332 0.18653 Eigenvalues --- 0.19423 0.20907 0.22250 0.24263 0.25845 Eigenvalues --- 0.27448 0.28063 0.29004 0.29786 0.30615 Eigenvalues --- 0.30770 0.33357 0.34763 0.34791 0.34803 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34817 0.34843 0.35117 0.37636 Eigenvalues --- 0.44877 0.63947 0.84832 RFO step: Lambda=-3.67132896D-04 EMin= 1.78126443D-03 Quartic linear search produced a step of -0.38495. Iteration 1 RMS(Cart)= 0.06917260 RMS(Int)= 0.00152278 Iteration 2 RMS(Cart)= 0.00328710 RMS(Int)= 0.00013873 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00013870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 0.00042 0.00278 -0.00194 0.00084 2.86231 R2 2.71735 0.00101 0.00178 -0.00173 0.00005 2.71740 R3 2.06448 -0.00005 -0.00099 0.00104 0.00006 2.06454 R4 2.06477 -0.00033 -0.00041 -0.00061 -0.00102 2.06374 R5 2.06531 0.00007 -0.00012 -0.00004 -0.00016 2.06514 R6 2.06378 -0.00003 -0.00016 0.00011 -0.00005 2.06373 R7 2.06353 -0.00009 -0.00035 0.00034 -0.00001 2.06352 R8 2.58577 0.00153 0.00368 -0.00240 0.00128 2.58704 R9 2.72335 -0.00158 -0.00270 -0.00545 -0.00815 2.71520 R10 2.30374 -0.00048 -0.00066 0.00199 0.00133 2.30506 R11 2.46939 -0.00053 0.00351 -0.00745 -0.00394 2.46545 R12 2.89169 0.00158 -0.00752 0.00688 -0.00064 2.89105 R13 2.05851 0.00026 -0.00008 0.00140 0.00132 2.05982 R14 2.80613 0.00123 0.00352 0.00013 0.00365 2.80978 R15 2.81645 -0.00062 -0.00134 0.00226 0.00091 2.81736 R16 1.94384 -0.00054 -0.00067 -0.00178 -0.00245 1.94138 R17 2.05552 -0.00020 -0.00009 -0.00034 -0.00043 2.05508 R18 2.05826 -0.00003 -0.00059 0.00019 -0.00041 2.05785 R19 2.05938 0.00038 0.00031 -0.00005 0.00025 2.05963 R20 2.05514 0.00001 -0.00080 0.00122 0.00042 2.05555 R21 2.06067 -0.00026 0.00083 -0.00125 -0.00042 2.06026 R22 2.05881 -0.00041 -0.00059 -0.00073 -0.00132 2.05749 A1 1.87681 0.00041 0.00042 -0.00023 0.00019 1.87700 A2 1.95026 -0.00015 -0.00103 0.00047 -0.00057 1.94970 A3 1.95163 -0.00032 -0.00266 0.00241 -0.00025 1.95138 A4 1.90251 -0.00006 0.00134 -0.00134 0.00001 1.90251 A5 1.90830 -0.00000 0.00020 -0.00065 -0.00045 1.90786 A6 1.87383 0.00012 0.00181 -0.00076 0.00106 1.87489 A7 1.91773 0.00018 -0.00033 0.00018 -0.00015 1.91758 A8 1.93780 -0.00009 -0.00087 0.00029 -0.00057 1.93722 A9 1.93807 -0.00020 -0.00184 0.00158 -0.00026 1.93780 A10 1.88946 -0.00001 0.00125 -0.00090 0.00035 1.88981 A11 1.89021 0.00003 0.00144 -0.00119 0.00025 1.89046 A12 1.88916 0.00010 0.00050 -0.00007 0.00044 1.88960 A13 2.01671 0.00129 0.00167 -0.00063 0.00104 2.01775 A14 1.96215 0.00035 0.00239 -0.00283 -0.00039 1.96176 A15 2.13005 0.00059 0.00415 -0.00586 -0.00166 2.12839 A16 2.18762 -0.00085 -0.00582 0.00821 0.00244 2.19006 A17 2.16987 0.00006 -0.00671 0.01704 0.01033 2.18020 A18 1.99738 0.00282 0.00648 0.01025 0.01730 2.01467 A19 2.36799 -0.00238 -0.01497 -0.00289 -0.01728 2.35071 A20 1.91561 -0.00033 0.00900 -0.00787 0.00169 1.91729 A21 1.98246 -0.00064 0.00178 -0.01201 -0.01012 1.97235 A22 1.96140 -0.00018 -0.00485 0.00926 0.00437 1.96577 A23 1.71139 0.00086 0.00754 0.01503 0.02250 1.73389 A24 1.96803 0.00056 -0.00504 0.00462 -0.00040 1.96763 A25 1.92164 -0.00089 0.00188 -0.01961 -0.01764 1.90400 A26 1.90082 0.00030 0.00042 0.00320 0.00344 1.90426 A27 1.88842 -0.00046 0.00032 -0.00205 -0.00173 1.88669 A28 1.89856 -0.00045 -0.00185 -0.00216 -0.00401 1.89455 A29 1.92086 0.00051 0.00155 -0.00189 -0.00035 1.92051 A30 1.91227 0.00024 0.00141 -0.00096 0.00044 1.91271 A31 1.93042 -0.00001 -0.00114 0.00196 0.00082 1.93124 A32 1.91289 0.00016 -0.00029 0.00492 0.00463 1.91752 A33 1.88075 0.00059 0.00357 -0.00328 0.00028 1.88103 A34 1.92593 -0.00082 -0.00115 -0.00166 -0.00281 1.92312 A35 1.89741 0.00000 -0.00133 -0.00203 -0.00337 1.89404 A36 1.92934 0.00021 -0.00178 0.00709 0.00531 1.93465 A37 1.91459 -0.00029 -0.00015 -0.00193 -0.00209 1.91251 A38 1.91526 0.00030 0.00087 0.00159 0.00246 1.91771 D1 3.13793 0.00001 0.00125 -0.00089 0.00037 3.13829 D2 -1.05559 0.00005 0.00204 -0.00170 0.00034 -1.05525 D3 1.04714 -0.00001 0.00086 -0.00053 0.00033 1.04747 D4 1.05082 -0.00009 -0.00005 0.00063 0.00057 1.05139 D5 3.14049 -0.00005 0.00073 -0.00019 0.00054 3.14103 D6 -1.03996 -0.00012 -0.00045 0.00099 0.00053 -1.03943 D7 -1.05021 0.00008 0.00019 -0.00040 -0.00021 -1.05043 D8 1.03946 0.00012 0.00097 -0.00122 -0.00025 1.03921 D9 -3.14099 0.00006 -0.00021 -0.00004 -0.00026 -3.14125 D10 -3.13737 0.00001 -0.00573 0.02355 0.01782 -3.11956 D11 -1.02009 0.00005 -0.00595 0.02320 0.01725 -1.00284 D12 1.02350 0.00015 -0.00288 0.02115 0.01827 1.04177 D13 3.01484 0.00073 0.03223 -0.04904 -0.01686 2.99798 D14 -0.04318 -0.00029 0.02155 -0.04351 -0.02190 -0.06508 D15 1.69664 -0.00041 0.01483 -0.07312 -0.05835 1.63830 D16 -1.53180 0.00073 0.02631 -0.07970 -0.05334 -1.58514 D17 3.00197 0.00357 0.02863 0.03776 0.06691 3.06887 D18 -0.05868 0.00151 -0.02212 0.04720 0.02456 -0.03412 D19 1.98377 -0.00065 0.07231 0.03432 0.10680 2.09057 D20 -2.03893 -0.00059 0.06250 0.03849 0.10117 -1.93776 D21 -0.04323 0.00014 0.06515 0.05304 0.11853 0.07530 D22 -1.21789 0.00074 0.11067 0.02731 0.13769 -1.08020 D23 1.04260 0.00080 0.10087 0.03148 0.13206 1.17466 D24 3.03830 0.00153 0.10351 0.04603 0.14942 -3.09547 D25 -0.96030 -0.00011 -0.00184 -0.01089 -0.01273 -0.97303 D26 1.11584 -0.00034 -0.00101 -0.01442 -0.01543 1.10042 D27 -3.07140 -0.00011 -0.00157 -0.01088 -0.01245 -3.08385 D28 3.06575 0.00020 0.00789 -0.01738 -0.00950 3.05626 D29 -1.14129 -0.00003 0.00872 -0.02091 -0.01219 -1.15348 D30 0.95465 0.00020 0.00816 -0.01737 -0.00922 0.94544 D31 0.93899 0.00007 0.00949 -0.01055 -0.00107 0.93792 D32 3.01513 -0.00016 0.01031 -0.01408 -0.00376 3.01136 D33 -1.17211 0.00007 0.00975 -0.01054 -0.00079 -1.17290 D34 0.97350 0.00046 -0.00809 0.00518 -0.00286 0.97064 D35 3.08155 0.00060 -0.00872 0.01080 0.00212 3.08366 D36 -1.10043 0.00047 -0.00918 0.01046 0.00132 -1.09911 D37 -3.04177 -0.00009 -0.01419 0.00072 -0.01350 -3.05526 D38 -0.93372 0.00004 -0.01482 0.00634 -0.00851 -0.94224 D39 1.16749 -0.00008 -0.01528 0.00599 -0.00932 1.15817 D40 -0.90328 -0.00064 -0.01487 -0.01891 -0.03379 -0.93707 D41 1.20476 -0.00050 -0.01550 -0.01329 -0.02881 1.17595 D42 -2.97722 -0.00063 -0.01596 -0.01364 -0.02961 -3.00682 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.200136 0.001800 NO RMS Displacement 0.069814 0.001200 NO Predicted change in Energy=-4.197721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336868 -0.232965 0.016362 2 6 0 0.081343 1.112253 0.572881 3 1 0 0.923595 0.985365 1.257555 4 1 0 0.389506 1.788179 -0.227620 5 1 0 -0.738423 1.581693 1.120607 6 8 0 -1.446224 -0.009133 -0.870790 7 6 0 -1.976353 -1.130614 -1.449941 8 6 0 -3.189553 -0.854449 -2.168507 9 6 0 -3.258352 -0.591759 -3.444595 10 7 0 -4.671895 -0.428021 -4.006382 11 6 0 -4.909430 0.914344 -4.600030 12 1 0 -4.686971 1.662721 -3.842991 13 1 0 -4.238095 1.041903 -5.447905 14 1 0 -5.944408 0.998387 -4.931179 15 6 0 -5.057580 -1.539502 -4.922128 16 1 0 -4.935381 -2.474332 -4.379574 17 1 0 -6.089138 -1.414363 -5.252059 18 1 0 -4.389780 -1.526705 -5.781959 19 1 0 -5.208520 -0.509414 -3.134127 20 1 0 -2.526928 -0.484338 -4.245597 21 8 0 -1.491756 -2.236646 -1.277480 22 1 0 -0.647142 -0.919015 0.807966 23 1 0 0.474357 -0.714221 -0.534056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514669 0.000000 3 H 2.147942 1.092826 0.000000 4 H 2.161520 1.092081 1.770736 0.000000 5 H 2.161848 1.091968 1.771063 1.769908 0.000000 6 O 1.437988 2.382258 3.336903 2.648377 2.645254 7 C 2.375653 3.654637 4.496399 3.951039 3.936597 8 C 3.646602 4.699137 5.660460 4.853884 4.770860 9 C 4.543350 5.495210 6.487389 5.414785 5.649337 10 N 5.917176 6.777563 7.811287 6.693905 6.767361 11 C 6.598160 7.190688 8.266833 6.925336 7.111142 12 H 6.116504 6.522251 7.612676 6.233559 6.343098 13 H 6.833965 7.410287 8.462236 7.015910 7.462200 14 H 7.578846 8.161944 9.245003 7.928790 8.004164 15 C 6.955633 7.977183 8.963140 7.923547 8.056774 16 H 6.744946 7.909356 8.835968 7.985120 8.019837 17 H 7.889269 8.853731 9.864695 8.801937 8.844058 18 H 7.191689 8.206036 9.170453 8.042432 8.404758 19 H 5.808184 6.659907 7.689218 6.713018 6.515923 20 H 4.798317 5.707005 6.659642 5.460226 6.021908 21 O 2.650005 4.136858 4.758327 4.565146 4.571437 22 H 1.092507 2.170715 2.509185 3.078307 2.521828 23 H 1.092087 2.171583 2.510035 2.522520 3.078955 6 7 8 9 10 6 O 0.000000 7 C 1.369004 0.000000 8 C 2.331915 1.436823 0.000000 9 C 3.201208 2.431570 1.304661 0.000000 10 N 4.518004 3.780870 2.399367 1.529875 0.000000 11 C 5.172412 4.765277 3.463945 2.515837 1.486871 12 H 4.704415 4.569120 3.373767 2.698583 2.097171 13 H 5.463443 5.081243 3.930654 2.764416 2.104008 14 H 6.142925 5.691848 4.319095 3.457368 2.123483 15 C 5.638906 4.660175 3.397241 2.513670 1.490883 16 H 5.528380 4.375405 3.249730 2.688995 2.096684 17 H 6.536577 5.608174 4.269589 3.457883 2.129121 18 H 5.923439 4.974726 3.866459 2.759986 2.106981 19 H 4.419033 3.697199 2.264442 1.976443 1.027337 20 H 3.575342 2.921729 2.211415 1.090011 2.158999 21 O 2.264792 1.219788 2.363665 3.243903 4.564134 22 H 2.069936 2.628634 3.915024 5.000979 6.294256 23 H 2.073444 2.649190 4.014391 4.734908 6.214731 11 12 13 14 15 11 C 0.000000 12 H 1.087504 0.000000 13 H 1.088969 1.778385 0.000000 14 H 1.089910 1.790710 1.783369 0.000000 15 C 2.479326 3.399429 2.758922 2.688387 0.000000 16 H 3.395939 4.179095 3.740515 3.658166 1.087752 17 H 2.690675 3.663330 3.081876 2.438293 1.090242 18 H 2.761469 3.744376 2.594677 3.084928 1.088775 19 H 2.065289 2.343645 2.949895 2.458535 2.069012 20 H 2.785363 3.072090 2.589024 3.787831 2.824050 21 O 5.713893 5.656528 5.973584 6.606139 5.146316 22 H 7.125639 6.679594 7.475029 8.042092 7.257474 23 H 6.940428 6.575577 7.031152 7.966698 7.109050 16 17 18 19 20 16 H 0.000000 17 H 1.793299 0.000000 18 H 1.778303 1.783601 0.000000 19 H 2.342359 2.465777 2.952326 0.000000 20 H 3.127087 3.816707 2.630048 2.902918 0.000000 21 O 4.640909 6.132646 5.403045 4.499423 3.598873 22 H 6.907863 8.159938 7.602877 6.042685 5.409348 23 H 6.866678 8.113521 7.201420 6.252792 4.778714 21 22 23 21 O 0.000000 22 H 2.607414 0.000000 23 H 2.595391 1.760887 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.237854 -0.044781 -0.075078 2 6 0 4.032952 1.243778 -0.034348 3 1 0 5.097169 1.027574 -0.156690 4 1 0 3.726089 1.918413 -0.836435 5 1 0 3.894851 1.759462 0.918224 6 8 0 1.851134 0.296004 0.094282 7 6 0 0.979989 -0.759944 0.110161 8 6 0 -0.353678 -0.364160 0.469532 9 6 0 -1.295297 -0.055535 -0.379141 10 7 0 -2.664260 0.239232 0.236953 11 6 0 -3.148128 1.614880 -0.053309 12 1 0 -2.392126 2.318038 0.288294 13 1 0 -3.280765 1.715602 -1.129467 14 1 0 -4.095823 1.792393 0.454890 15 6 0 -3.675836 -0.807422 -0.085476 16 1 0 -3.276240 -1.766151 0.237581 17 1 0 -4.617036 -0.589280 0.419680 18 1 0 -3.828574 -0.820359 -1.163407 19 1 0 -2.417175 0.172903 1.231925 20 1 0 -1.354301 0.018784 -1.465013 21 8 0 1.351786 -1.906303 -0.078282 22 1 0 3.536076 -0.729043 0.722681 23 1 0 3.367174 -0.571464 -1.022989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0334299 0.5043323 0.4444223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.3811403362 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.82D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001539 0.000054 -0.001277 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827476968 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0041 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 0.000145875 -0.000004788 0.000074355 2 6 0.000301113 0.000111493 0.000141008 3 1 0.000108251 0.000078527 0.000063594 4 1 -0.000006084 0.000006933 0.000002393 5 1 -0.000000721 -0.000121431 -0.000081758 6 8 -0.000437728 0.001152029 0.000143131 7 6 -0.000261205 -0.001687089 0.000189648 8 6 -0.000164723 0.000222290 0.000393349 9 6 0.000642828 -0.000770280 -0.000280504 10 7 -0.001187643 0.000197330 0.000826617 11 6 0.000294590 0.000323471 -0.000707545 12 1 0.000032051 0.000003638 -0.000002286 13 1 -0.000171537 0.000292207 -0.000063425 14 1 0.000005496 0.000260178 -0.000163425 15 6 0.000702398 0.000212227 0.000561311 16 1 -0.000136225 0.000158290 -0.000209256 17 1 0.000017202 -0.000015486 0.000151397 18 1 0.000062884 -0.000014442 -0.000075770 19 1 0.000338552 -0.000878510 -0.000187896 20 1 -0.000204619 -0.000079638 -0.000339876 21 8 -0.000419354 0.000418565 -0.000545716 22 1 0.000140886 0.000015800 -0.000064460 23 1 0.000197712 0.000118685 0.000175113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687089 RMS 0.000414505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479477 RMS 0.000326823 Search for a local minimum. Step number 12 out of a maximum of 112 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 10 11 12 DE= -3.25D-04 DEPred=-4.20D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.8541D+00 1.0104D+00 Trust test= 7.75D-01 RLast= 3.37D-01 DXMaxT set to 1.70D+00 ITU= 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00225 0.00237 0.00238 0.00261 0.00365 Eigenvalues --- 0.00725 0.00855 0.01641 0.03273 0.03896 Eigenvalues --- 0.04098 0.05113 0.05444 0.05569 0.05612 Eigenvalues --- 0.05703 0.05732 0.05916 0.05946 0.06432 Eigenvalues --- 0.10625 0.10991 0.12420 0.13521 0.15645 Eigenvalues --- 0.15899 0.15989 0.15997 0.16001 0.16008 Eigenvalues --- 0.16030 0.16093 0.16294 0.17325 0.18334 Eigenvalues --- 0.19568 0.20646 0.22274 0.24116 0.25863 Eigenvalues --- 0.27424 0.28288 0.29125 0.29359 0.30542 Eigenvalues --- 0.30929 0.33328 0.34751 0.34794 0.34803 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34819 0.34842 0.35136 0.37624 Eigenvalues --- 0.45566 0.63955 0.84843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-1.81878453D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52752 0.47248 Iteration 1 RMS(Cart)= 0.06231203 RMS(Int)= 0.00093494 Iteration 2 RMS(Cart)= 0.00219773 RMS(Int)= 0.00002886 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 0.00023 -0.00040 0.00058 0.00018 2.86249 R2 2.71740 0.00084 -0.00002 0.00215 0.00213 2.71953 R3 2.06454 -0.00010 -0.00003 -0.00003 -0.00006 2.06448 R4 2.06374 0.00001 0.00048 -0.00059 -0.00011 2.06364 R5 2.06514 0.00011 0.00008 0.00026 0.00034 2.06548 R6 2.06373 0.00000 0.00002 -0.00003 -0.00000 2.06373 R7 2.06352 -0.00009 0.00001 -0.00022 -0.00021 2.06331 R8 2.58704 0.00148 -0.00060 0.00359 0.00298 2.59003 R9 2.71520 -0.00016 0.00385 -0.00454 -0.00069 2.71452 R10 2.30506 -0.00062 -0.00063 0.00005 -0.00058 2.30448 R11 2.46545 0.00040 0.00186 -0.00225 -0.00039 2.46507 R12 2.89105 0.00005 0.00030 0.00254 0.00285 2.89389 R13 2.05982 0.00010 -0.00062 0.00112 0.00050 2.06032 R14 2.80978 0.00114 -0.00173 0.00453 0.00280 2.81258 R15 2.81736 -0.00068 -0.00043 -0.00074 -0.00117 2.81619 R16 1.94138 -0.00027 0.00116 -0.00190 -0.00074 1.94064 R17 2.05508 0.00001 0.00020 -0.00033 -0.00013 2.05496 R18 2.05785 -0.00002 0.00019 -0.00014 0.00006 2.05791 R19 2.05963 0.00006 -0.00012 0.00054 0.00042 2.06005 R20 2.05555 -0.00026 -0.00020 -0.00033 -0.00053 2.05502 R21 2.06026 -0.00006 0.00020 -0.00073 -0.00053 2.05972 R22 2.05749 0.00010 0.00062 -0.00071 -0.00009 2.05740 A1 1.87700 0.00024 -0.00009 0.00174 0.00165 1.87865 A2 1.94970 -0.00003 0.00027 -0.00036 -0.00009 1.94960 A3 1.95138 -0.00032 0.00012 -0.00206 -0.00194 1.94943 A4 1.90251 -0.00004 -0.00000 0.00007 0.00007 1.90258 A5 1.90786 0.00010 0.00021 0.00158 0.00180 1.90965 A6 1.87489 0.00004 -0.00050 -0.00088 -0.00139 1.87350 A7 1.91758 0.00017 0.00007 0.00138 0.00145 1.91903 A8 1.93722 0.00001 0.00027 -0.00031 -0.00004 1.93718 A9 1.93780 -0.00019 0.00012 -0.00112 -0.00100 1.93680 A10 1.88981 -0.00006 -0.00016 -0.00010 -0.00026 1.88954 A11 1.89046 0.00002 -0.00012 0.00010 -0.00001 1.89045 A12 1.88960 0.00005 -0.00021 0.00006 -0.00015 1.88945 A13 2.01775 0.00066 -0.00049 0.00262 0.00213 2.01988 A14 1.96176 -0.00048 0.00018 -0.00358 -0.00341 1.95835 A15 2.12839 0.00075 0.00079 0.00116 0.00193 2.13032 A16 2.19006 -0.00022 -0.00115 0.00335 0.00219 2.19225 A17 2.18020 -0.00077 -0.00488 -0.00280 -0.00769 2.17252 A18 2.01467 0.00005 -0.00817 0.00981 0.00167 2.01634 A19 2.35071 0.00035 0.00816 -0.00543 0.00276 2.35347 A20 1.91729 -0.00039 -0.00080 -0.00321 -0.00399 1.91331 A21 1.97235 0.00002 0.00478 -0.00772 -0.00295 1.96939 A22 1.96577 -0.00030 -0.00207 -0.00035 -0.00240 1.96338 A23 1.73389 -0.00000 -0.01063 0.01035 -0.00023 1.73365 A24 1.96763 0.00009 0.00019 0.00102 0.00120 1.96883 A25 1.90400 0.00038 0.00833 -0.00491 0.00339 1.90739 A26 1.90426 -0.00017 -0.00162 0.00280 0.00124 1.90550 A27 1.88669 -0.00015 0.00082 -0.00289 -0.00207 1.88462 A28 1.89455 0.00044 0.00189 0.00039 0.00228 1.89683 A29 1.92051 0.00037 0.00016 0.00221 0.00237 1.92288 A30 1.91271 -0.00016 -0.00021 -0.00120 -0.00141 1.91130 A31 1.93124 -0.00012 -0.00039 -0.00010 -0.00048 1.93076 A32 1.91752 -0.00036 -0.00219 0.00153 -0.00067 1.91685 A33 1.88103 0.00020 -0.00013 0.00184 0.00171 1.88274 A34 1.92312 -0.00015 0.00133 -0.00307 -0.00174 1.92138 A35 1.89404 0.00003 0.00159 -0.00068 0.00091 1.89495 A36 1.93465 -0.00009 -0.00251 0.00210 -0.00041 1.93424 A37 1.91251 -0.00005 0.00099 -0.00175 -0.00076 1.91174 A38 1.91771 0.00007 -0.00116 0.00149 0.00034 1.91805 D1 3.13829 -0.00000 -0.00017 0.00157 0.00140 3.13969 D2 -1.05525 0.00003 -0.00016 0.00215 0.00199 -1.05326 D3 1.04747 -0.00002 -0.00015 0.00126 0.00111 1.04858 D4 1.05139 -0.00010 -0.00027 0.00059 0.00032 1.05171 D5 3.14103 -0.00006 -0.00026 0.00116 0.00091 -3.14125 D6 -1.03943 -0.00011 -0.00025 0.00028 0.00003 -1.03941 D7 -1.05043 0.00009 0.00010 0.00341 0.00351 -1.04692 D8 1.03921 0.00013 0.00012 0.00399 0.00410 1.04332 D9 -3.14125 0.00008 0.00012 0.00310 0.00322 -3.13803 D10 -3.11956 -0.00005 -0.00842 0.01999 0.01158 -3.10798 D11 -1.00284 0.00004 -0.00815 0.02064 0.01249 -0.99035 D12 1.04177 0.00013 -0.00863 0.02051 0.01188 1.05365 D13 2.99798 0.00078 0.00797 0.05655 0.06452 3.06250 D14 -0.06508 0.00006 0.01035 0.04422 0.05457 -0.01051 D15 1.63830 -0.00026 0.02757 -0.01968 0.00789 1.64619 D16 -1.58514 0.00053 0.02520 -0.00696 0.01824 -1.56690 D17 3.06887 0.00045 -0.03161 0.05548 0.02401 3.09289 D18 -0.03412 0.00015 -0.01161 0.01122 -0.00053 -0.03465 D19 2.09057 -0.00009 -0.05046 -0.02964 -0.08002 2.01055 D20 -1.93776 -0.00021 -0.04780 -0.03535 -0.08306 -2.02082 D21 0.07530 -0.00053 -0.05600 -0.02669 -0.08267 -0.00737 D22 -1.08020 0.00015 -0.06506 0.00368 -0.06143 -1.14162 D23 1.17466 0.00003 -0.06239 -0.00203 -0.06446 1.11019 D24 -3.09547 -0.00028 -0.07060 0.00663 -0.06408 3.12364 D25 -0.97303 -0.00017 0.00601 -0.00892 -0.00290 -0.97593 D26 1.10042 -0.00021 0.00729 -0.01177 -0.00448 1.09594 D27 -3.08385 -0.00015 0.00588 -0.00834 -0.00245 -3.08629 D28 3.05626 0.00015 0.00449 -0.00250 0.00199 3.05825 D29 -1.15348 0.00012 0.00576 -0.00534 0.00042 -1.15307 D30 0.94544 0.00017 0.00435 -0.00191 0.00245 0.94789 D31 0.93792 0.00005 0.00050 -0.00327 -0.00278 0.93514 D32 3.01136 0.00002 0.00178 -0.00612 -0.00435 3.00701 D33 -1.17290 0.00007 0.00037 -0.00269 -0.00232 -1.17522 D34 0.97064 0.00001 0.00135 -0.00395 -0.00260 0.96804 D35 3.08366 -0.00007 -0.00100 -0.00207 -0.00308 3.08059 D36 -1.09911 -0.00006 -0.00062 -0.00252 -0.00315 -1.10226 D37 -3.05526 -0.00015 0.00638 -0.01415 -0.00777 -3.06303 D38 -0.94224 -0.00023 0.00402 -0.01227 -0.00825 -0.95048 D39 1.15817 -0.00022 0.00440 -0.01272 -0.00832 1.14985 D40 -0.93707 0.00026 0.01596 -0.01775 -0.00179 -0.93886 D41 1.17595 0.00019 0.01361 -0.01588 -0.00226 1.17369 D42 -3.00682 0.00020 0.01399 -0.01633 -0.00233 -3.00916 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.202314 0.001800 NO RMS Displacement 0.062534 0.001200 NO Predicted change in Energy=-9.454317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334027 -0.215841 -0.006553 2 6 0 0.078533 1.136217 0.537737 3 1 0 0.952657 1.026893 1.184743 4 1 0 0.335889 1.822061 -0.272216 5 1 0 -0.727242 1.584475 1.122497 6 8 0 -1.485606 -0.015081 -0.845963 7 6 0 -2.025303 -1.148183 -1.396697 8 6 0 -3.227918 -0.874185 -2.132943 9 6 0 -3.273350 -0.656092 -3.418236 10 7 0 -4.673421 -0.450714 -4.003684 11 6 0 -4.875294 0.918271 -4.551708 12 1 0 -4.659881 1.631930 -3.759996 13 1 0 -4.180728 1.069657 -5.376680 14 1 0 -5.900016 1.034440 -4.905029 15 6 0 -5.050020 -1.521021 -4.969864 16 1 0 -4.948755 -2.478211 -4.463774 17 1 0 -6.073183 -1.371213 -5.314402 18 1 0 -4.364955 -1.481860 -5.815133 19 1 0 -5.229544 -0.558574 -3.147118 20 1 0 -2.530672 -0.591398 -4.213811 21 8 0 -1.551807 -2.253993 -1.196406 22 1 0 -0.594520 -0.911473 0.794535 23 1 0 0.465163 -0.676735 -0.590848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514767 0.000000 3 H 2.149216 1.093007 0.000000 4 H 2.161576 1.092080 1.770713 0.000000 5 H 2.161136 1.091857 1.771111 1.769723 0.000000 6 O 1.439114 2.384668 3.339852 2.649929 2.647363 7 C 2.379533 3.658776 4.501448 3.957529 3.936842 8 C 3.650967 4.701794 5.665541 4.840741 4.785006 9 C 4.524713 5.486093 6.471399 5.391224 5.667545 10 N 5.904453 6.761947 7.794605 6.646996 6.781745 11 C 6.524397 7.105656 8.178245 6.803478 7.060224 12 H 6.017940 6.416292 7.504472 6.095775 6.269501 13 H 6.729627 7.288762 8.331011 6.857222 7.377731 14 H 7.519210 8.085611 9.167580 7.808318 7.961860 15 C 6.969832 7.981018 8.966783 7.890001 8.089956 16 H 6.803004 7.959449 8.889217 7.999310 8.095247 17 H 7.902282 8.853154 9.866723 8.757673 8.874055 18 H 7.182673 8.182778 9.141614 7.983593 8.412258 19 H 5.826380 6.680281 7.713517 6.701234 6.564526 20 H 4.761020 5.689447 6.625469 5.438577 6.038458 21 O 2.655711 4.142316 4.765126 4.586037 4.559721 22 H 1.092475 2.170710 2.510634 3.078283 2.520899 23 H 1.092029 2.170249 2.508530 2.522344 3.077410 6 7 8 9 10 6 O 0.000000 7 C 1.370584 0.000000 8 C 2.330242 1.436460 0.000000 9 C 3.197423 2.426190 1.304457 0.000000 10 N 4.508120 3.780923 2.401766 1.531381 0.000000 11 C 5.108197 4.727237 3.431788 2.515870 1.488355 12 H 4.613052 4.500579 3.313372 2.697093 2.096896 13 H 5.382168 5.040331 3.899769 2.763521 2.106986 14 H 6.088064 5.664419 4.297374 3.459455 2.126650 15 C 5.655039 4.696323 3.433158 2.512411 1.490265 16 H 5.581126 4.441003 3.311639 2.687052 2.097197 17 H 6.546136 5.637685 4.297005 3.456285 2.127118 18 H 5.927456 5.010777 3.901364 2.760182 2.107074 19 H 4.428066 3.698483 2.265981 1.977299 1.026944 20 H 3.573052 2.915740 2.212720 1.090273 2.157619 21 O 2.267139 1.219480 2.364385 3.233191 4.569147 22 H 2.070939 2.627674 3.937804 4.998879 6.314479 23 H 2.075661 2.659713 4.006980 4.687327 6.172810 11 12 13 14 15 11 C 0.000000 12 H 1.087437 0.000000 13 H 1.088999 1.777472 0.000000 14 H 1.090132 1.790539 1.783157 0.000000 15 C 2.481034 3.399572 2.762749 2.693896 0.000000 16 H 3.398415 4.179954 3.743078 3.665832 1.087472 17 H 2.694138 3.665033 3.089193 2.446372 1.089959 18 H 2.759949 3.742493 2.595461 3.084877 1.088728 19 H 2.068680 2.344876 2.953320 2.465254 2.069043 20 H 2.809008 3.111698 2.614202 3.804420 2.789791 21 O 5.689189 5.597545 5.952526 6.593527 5.197474 22 H 7.089097 6.613608 7.407406 8.026201 7.311042 23 H 6.837612 6.452868 6.894808 7.877550 7.092662 16 17 18 19 20 16 H 0.000000 17 H 1.792582 0.000000 18 H 1.777557 1.783541 0.000000 19 H 2.344661 2.463580 2.952673 0.000000 20 H 3.077284 3.790620 2.592633 2.902210 0.000000 21 O 4.718604 6.178999 5.462840 4.495050 3.581498 22 H 7.004559 8.218650 7.630808 6.094638 5.379095 23 H 6.896041 8.095939 7.160406 6.243250 4.701933 21 22 23 21 O 0.000000 22 H 2.585073 0.000000 23 H 2.631085 1.759919 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.224184 -0.033229 -0.120966 2 6 0 4.012944 1.258506 -0.059351 3 1 0 5.072318 1.057540 -0.238244 4 1 0 3.666088 1.965191 -0.816270 5 1 0 3.913907 1.730491 0.920227 6 8 0 1.842601 0.287404 0.122904 7 6 0 0.979676 -0.777189 0.145277 8 6 0 -0.356934 -0.385308 0.496443 9 6 0 -1.293409 -0.100160 -0.365712 10 7 0 -2.663793 0.229179 0.233215 11 6 0 -3.082649 1.634588 -0.020929 12 1 0 -2.305586 2.291155 0.363275 13 1 0 -3.182935 1.779758 -1.095539 14 1 0 -4.034492 1.837820 0.470068 15 6 0 -3.707272 -0.763008 -0.150980 16 1 0 -3.353659 -1.749145 0.140716 17 1 0 -4.648921 -0.526805 0.344517 18 1 0 -3.838065 -0.727990 -1.231255 19 1 0 -2.441563 0.116372 1.229458 20 1 0 -1.346583 -0.046122 -1.453346 21 8 0 1.358295 -1.921320 -0.041117 22 1 0 3.561687 -0.749007 0.632197 23 1 0 3.317952 -0.517381 -1.095303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9896696 0.5073801 0.4463289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4828292733 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.59D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002948 -0.000051 0.001611 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827517849 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0041 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 -0.000876877 -0.000575323 0.000878718 2 6 0.000065947 0.000237202 -0.000083611 3 1 -0.000020769 -0.000069145 -0.000044061 4 1 0.000002164 0.000053226 0.000002318 5 1 -0.000016689 -0.000045981 -0.000026996 6 8 0.000524107 0.000725285 -0.000292428 7 6 0.000669816 -0.001614434 -0.000117978 8 6 -0.000726429 0.000465424 0.000492088 9 6 0.000217640 0.000725295 -0.000412690 10 7 -0.000106313 -0.001030693 -0.000022143 11 6 0.000145607 0.000142550 -0.000077805 12 1 0.000012553 -0.000046901 0.000075069 13 1 -0.000023922 -0.000150896 0.000019621 14 1 -0.000010144 -0.000049028 -0.000047573 15 6 0.000212970 0.000543373 0.000400788 16 1 -0.000180062 -0.000017372 -0.000060109 17 1 -0.000078056 -0.000183303 -0.000107348 18 1 0.000000014 0.000029448 -0.000116693 19 1 0.000100828 0.000134155 0.000075969 20 1 -0.000045066 0.000016669 -0.000017058 21 8 -0.000125180 0.000589043 -0.000085943 22 1 0.000168347 0.000139760 -0.000117381 23 1 0.000089515 -0.000018355 -0.000314754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614434 RMS 0.000380223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610246 RMS 0.000180793 Search for a local minimum. Step number 13 out of a maximum of 112 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 10 11 12 13 DE= -4.09D-05 DEPred=-9.45D-05 R= 4.32D-01 Trust test= 4.32D-01 RLast= 2.03D-01 DXMaxT set to 1.70D+00 ITU= 0 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00242 0.00301 0.00364 Eigenvalues --- 0.00744 0.01114 0.01657 0.03167 0.04054 Eigenvalues --- 0.04079 0.05173 0.05449 0.05562 0.05616 Eigenvalues --- 0.05692 0.05732 0.05916 0.05933 0.06478 Eigenvalues --- 0.10721 0.10996 0.12414 0.13542 0.15629 Eigenvalues --- 0.15835 0.15976 0.15999 0.16005 0.16017 Eigenvalues --- 0.16038 0.16115 0.16316 0.17119 0.18378 Eigenvalues --- 0.19461 0.20790 0.22270 0.23966 0.26071 Eigenvalues --- 0.27358 0.28351 0.29166 0.29373 0.30506 Eigenvalues --- 0.30858 0.33450 0.34750 0.34793 0.34801 Eigenvalues --- 0.34804 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34831 0.34935 0.35130 0.37576 Eigenvalues --- 0.45331 0.64074 0.84949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-5.53106662D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57317 0.34916 0.07767 Iteration 1 RMS(Cart)= 0.02550250 RMS(Int)= 0.00015430 Iteration 2 RMS(Cart)= 0.00036883 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 0.00011 -0.00014 0.00058 0.00044 2.86293 R2 2.71953 -0.00026 -0.00091 0.00068 -0.00024 2.71929 R3 2.06448 -0.00022 0.00002 -0.00047 -0.00045 2.06403 R4 2.06364 0.00024 0.00013 0.00028 0.00041 2.06404 R5 2.06548 -0.00004 -0.00013 0.00009 -0.00004 2.06544 R6 2.06373 0.00003 0.00000 0.00005 0.00005 2.06378 R7 2.06331 -0.00002 0.00009 -0.00015 -0.00006 2.06325 R8 2.59003 0.00035 -0.00137 0.00233 0.00095 2.59098 R9 2.71452 0.00041 0.00093 0.00050 0.00143 2.71594 R10 2.30448 -0.00060 0.00015 -0.00080 -0.00066 2.30383 R11 2.46507 0.00030 0.00047 0.00018 0.00065 2.46571 R12 2.89389 -0.00021 -0.00116 0.00064 -0.00052 2.89337 R13 2.06032 -0.00002 -0.00031 0.00023 -0.00009 2.06023 R14 2.81258 -0.00010 -0.00148 0.00163 0.00015 2.81274 R15 2.81619 -0.00033 0.00043 -0.00145 -0.00102 2.81517 R16 1.94064 -0.00001 0.00051 -0.00063 -0.00012 1.94052 R17 2.05496 0.00003 0.00009 -0.00000 0.00008 2.05504 R18 2.05791 -0.00005 0.00001 -0.00013 -0.00012 2.05779 R19 2.06005 0.00002 -0.00020 0.00022 0.00002 2.06007 R20 2.05502 -0.00003 0.00019 -0.00032 -0.00012 2.05490 R21 2.05972 0.00008 0.00026 -0.00006 0.00020 2.05993 R22 2.05740 0.00009 0.00014 0.00008 0.00022 2.05762 A1 1.87865 -0.00015 -0.00072 0.00024 -0.00048 1.87817 A2 1.94960 0.00003 0.00008 0.00057 0.00065 1.95025 A3 1.94943 0.00002 0.00085 -0.00154 -0.00069 1.94874 A4 1.90258 0.00020 -0.00003 0.00159 0.00156 1.90414 A5 1.90965 -0.00012 -0.00073 -0.00083 -0.00156 1.90809 A6 1.87350 0.00002 0.00051 0.00001 0.00052 1.87403 A7 1.91903 -0.00011 -0.00061 0.00020 -0.00040 1.91863 A8 1.93718 0.00009 0.00006 0.00034 0.00040 1.93758 A9 1.93680 -0.00007 0.00045 -0.00084 -0.00039 1.93641 A10 1.88954 0.00002 0.00009 0.00005 0.00014 1.88968 A11 1.89045 0.00007 -0.00001 0.00025 0.00024 1.89068 A12 1.88945 -0.00000 0.00003 0.00001 0.00004 1.88949 A13 2.01988 -0.00046 -0.00099 0.00025 -0.00074 2.01914 A14 1.95835 -0.00031 0.00149 -0.00225 -0.00075 1.95760 A15 2.13032 0.00003 -0.00069 0.00128 0.00059 2.13090 A16 2.19225 0.00025 -0.00112 0.00110 -0.00001 2.19224 A17 2.17252 -0.00016 0.00248 -0.00324 -0.00076 2.17176 A18 2.01634 -0.00029 -0.00206 0.00082 -0.00119 2.01515 A19 2.35347 0.00019 0.00016 0.00044 0.00065 2.35412 A20 1.91331 0.00009 0.00157 -0.00124 0.00037 1.91368 A21 1.96939 -0.00021 0.00204 -0.00290 -0.00086 1.96854 A22 1.96338 0.00029 0.00068 -0.00086 -0.00017 1.96321 A23 1.73365 -0.00005 -0.00165 0.00160 -0.00004 1.73361 A24 1.96883 -0.00015 -0.00048 -0.00057 -0.00105 1.96778 A25 1.90739 0.00009 -0.00008 0.00194 0.00185 1.90925 A26 1.90550 0.00005 -0.00080 0.00136 0.00057 1.90607 A27 1.88462 -0.00008 0.00102 -0.00100 0.00001 1.88463 A28 1.89683 -0.00019 -0.00066 0.00009 -0.00057 1.89627 A29 1.92288 -0.00001 -0.00098 0.00122 0.00023 1.92311 A30 1.91130 0.00013 0.00057 -0.00012 0.00045 1.91175 A31 1.93076 0.00008 0.00014 0.00012 0.00026 1.93102 A32 1.91685 0.00006 -0.00007 -0.00032 -0.00039 1.91646 A33 1.88274 0.00011 -0.00075 0.00124 0.00049 1.88322 A34 1.92138 0.00025 0.00096 -0.00019 0.00077 1.92215 A35 1.89495 -0.00001 -0.00013 0.00011 -0.00002 1.89493 A36 1.93424 -0.00022 -0.00024 -0.00097 -0.00121 1.93304 A37 1.91174 -0.00000 0.00049 0.00001 0.00049 1.91224 A38 1.91805 -0.00013 -0.00033 -0.00014 -0.00048 1.91757 D1 3.13969 0.00013 -0.00063 0.00300 0.00237 -3.14112 D2 -1.05326 0.00014 -0.00088 0.00341 0.00253 -1.05073 D3 1.04858 0.00015 -0.00050 0.00309 0.00259 1.05117 D4 1.05171 -0.00004 -0.00018 0.00055 0.00037 1.05208 D5 -3.14125 -0.00003 -0.00043 0.00096 0.00053 -3.14071 D6 -1.03941 -0.00002 -0.00005 0.00064 0.00059 -1.03882 D7 -1.04692 -0.00011 -0.00148 0.00121 -0.00027 -1.04719 D8 1.04332 -0.00010 -0.00173 0.00162 -0.00011 1.04320 D9 -3.13803 -0.00008 -0.00135 0.00130 -0.00005 -3.13808 D10 -3.10798 -0.00010 -0.00633 0.00167 -0.00466 -3.11264 D11 -0.99035 -0.00003 -0.00667 0.00342 -0.00325 -0.99360 D12 1.05365 0.00004 -0.00649 0.00388 -0.00261 1.05103 D13 3.06250 -0.00061 -0.02623 -0.00851 -0.03474 3.02776 D14 -0.01051 -0.00027 -0.02159 -0.01056 -0.03215 -0.04266 D15 1.64619 0.00019 0.00116 0.00707 0.00823 1.65442 D16 -1.56690 -0.00017 -0.00364 0.00921 0.00556 -1.56134 D17 3.09289 -0.00058 -0.01545 0.00392 -0.01151 3.08137 D18 -0.03465 -0.00019 -0.00168 0.00230 0.00061 -0.03404 D19 2.01055 0.00025 0.02586 0.00046 0.02633 2.03688 D20 -2.02082 0.00011 0.02759 -0.00362 0.02398 -1.99684 D21 -0.00737 0.00025 0.02608 -0.00153 0.02454 0.01717 D22 -1.14162 -0.00004 0.01553 0.00169 0.01722 -1.12441 D23 1.11019 -0.00017 0.01726 -0.00239 0.01486 1.12506 D24 3.12364 -0.00003 0.01574 -0.00030 0.01543 3.13908 D25 -0.97593 0.00008 0.00223 -0.00284 -0.00061 -0.97654 D26 1.09594 0.00009 0.00311 -0.00349 -0.00038 1.09556 D27 -3.08629 0.00004 0.00201 -0.00309 -0.00107 -3.08737 D28 3.05825 -0.00001 -0.00011 0.00141 0.00129 3.05954 D29 -1.15307 -0.00000 0.00077 0.00076 0.00153 -1.15154 D30 0.94789 -0.00005 -0.00033 0.00116 0.00083 0.94872 D31 0.93514 -0.00004 0.00127 -0.00131 -0.00005 0.93510 D32 3.00701 -0.00003 0.00215 -0.00197 0.00018 3.00720 D33 -1.17522 -0.00008 0.00105 -0.00156 -0.00051 -1.17573 D34 0.96804 0.00014 0.00133 0.00218 0.00351 0.97155 D35 3.08059 0.00009 0.00115 0.00165 0.00280 3.08339 D36 -1.10226 0.00008 0.00124 0.00142 0.00266 -1.09960 D37 -3.06303 -0.00003 0.00437 -0.00311 0.00126 -3.06178 D38 -0.95048 -0.00008 0.00418 -0.00364 0.00054 -0.94994 D39 1.14985 -0.00009 0.00427 -0.00387 0.00041 1.15026 D40 -0.93886 0.00002 0.00339 -0.00006 0.00332 -0.93553 D41 1.17369 -0.00003 0.00320 -0.00059 0.00261 1.17631 D42 -3.00916 -0.00004 0.00330 -0.00082 0.00248 -3.00668 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.082587 0.001800 NO RMS Displacement 0.025510 0.001200 NO Predicted change in Energy=-2.777151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335061 -0.221404 0.004985 2 6 0 0.079456 1.128119 0.554694 3 1 0 0.940150 1.011707 1.218221 4 1 0 0.358223 1.810430 -0.251184 5 1 0 -0.733273 1.584315 1.123412 6 8 0 -1.466578 -0.010782 -0.858726 7 6 0 -2.002240 -1.139980 -1.422519 8 6 0 -3.212470 -0.862733 -2.146439 9 6 0 -3.268598 -0.634325 -3.429864 10 7 0 -4.675277 -0.443331 -4.003496 11 6 0 -4.887042 0.916599 -4.570235 12 1 0 -4.666361 1.642919 -3.791535 13 1 0 -4.200983 1.057004 -5.404137 14 1 0 -5.915353 1.024189 -4.915792 15 6 0 -5.056237 -1.527933 -4.951011 16 1 0 -4.948785 -2.477709 -4.432521 17 1 0 -6.082655 -1.386739 -5.289797 18 1 0 -4.378163 -1.498594 -5.802445 19 1 0 -5.222005 -0.541716 -3.139847 20 1 0 -2.532996 -0.561862 -4.231258 21 8 0 -1.521691 -2.245458 -1.240110 22 1 0 -0.617382 -0.913344 0.801539 23 1 0 0.471322 -0.690004 -0.563486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514998 0.000000 3 H 2.149109 1.092983 0.000000 4 H 2.162085 1.092107 1.770804 0.000000 5 H 2.161035 1.091826 1.771218 1.769748 0.000000 6 O 1.438989 2.384340 3.339391 2.648739 2.647819 7 C 2.379292 3.658839 4.501213 3.955847 3.938759 8 C 3.649576 4.700680 5.663807 4.846405 4.777697 9 C 4.535893 5.494760 6.482875 5.406909 5.664147 10 N 5.912245 6.771561 7.804901 6.670487 6.777605 11 C 6.553488 7.139730 8.214099 6.853169 7.079354 12 H 6.053876 6.455812 7.545134 6.148869 6.295182 13 H 6.770397 7.337226 8.383849 6.921483 7.410261 14 H 7.543554 8.116327 9.199141 7.857131 7.977448 15 C 6.968386 7.983906 8.970276 7.908819 8.079153 16 H 6.787401 7.947171 8.876174 8.002253 8.070872 17 H 7.901111 8.857438 9.870493 8.780343 8.864102 18 H 7.190558 8.196537 9.158374 8.012458 8.411721 19 H 5.820205 6.674090 7.705714 6.709390 6.545540 20 H 4.784619 5.708440 6.650991 5.461493 6.042977 21 O 2.656152 4.143189 4.765834 4.578458 4.568916 22 H 1.092238 2.171195 2.511046 3.078794 2.520978 23 H 1.092245 2.170129 2.508007 2.522399 3.077207 6 7 8 9 10 6 O 0.000000 7 C 1.371088 0.000000 8 C 2.330700 1.437214 0.000000 9 C 3.201067 2.426682 1.304799 0.000000 10 N 4.513582 3.780462 2.400909 1.531104 0.000000 11 C 5.131754 4.739168 3.441656 2.514989 1.488437 12 H 4.644858 4.522644 3.331431 2.696366 2.097009 13 H 5.410905 5.051187 3.908343 2.761827 2.106597 14 H 6.109218 5.674420 4.305272 3.458897 2.126896 15 C 5.651035 4.682698 3.421636 2.511588 1.489724 16 H 5.566283 4.419476 3.293799 2.688199 2.097037 17 H 6.544907 5.627302 4.288735 3.456066 2.127276 18 H 5.927163 4.995735 3.889671 2.758122 2.106674 19 H 4.425905 3.697841 2.264540 1.976990 1.026880 20 H 3.579792 2.916323 2.213297 1.090227 2.157613 21 O 2.267657 1.219132 2.364761 3.231479 4.563888 22 H 2.071770 2.629758 3.927801 5.001157 6.306805 23 H 2.074600 2.656863 4.013216 4.712348 6.195321 11 12 13 14 15 11 C 0.000000 12 H 1.087481 0.000000 13 H 1.088936 1.777740 0.000000 14 H 1.090143 1.790744 1.782869 0.000000 15 C 2.479789 3.398631 2.760196 2.693074 0.000000 16 H 3.397662 4.179738 3.741315 3.664846 1.087406 17 H 2.693070 3.664629 3.086364 2.445495 1.090067 18 H 2.758706 3.741113 2.592513 3.084404 1.088846 19 H 2.069998 2.346501 2.953879 2.467139 2.068917 20 H 2.800408 3.099301 2.603565 3.797958 2.796084 21 O 5.693322 5.614107 5.951805 6.595870 5.174809 22 H 7.101735 6.635137 7.432017 8.031837 7.291981 23 H 6.880935 6.500663 6.950854 7.916480 7.106786 16 17 18 19 20 16 H 0.000000 17 H 1.791871 0.000000 18 H 1.777911 1.783428 0.000000 19 H 2.343870 2.465171 2.952477 0.000000 20 H 3.089825 3.794866 2.598218 2.902130 0.000000 21 O 4.689393 6.159526 5.434348 4.494893 3.578296 22 H 6.971634 8.197420 7.622243 6.072494 5.396495 23 H 6.895135 8.110368 7.184568 6.250888 4.742879 21 22 23 21 O 0.000000 22 H 2.600121 0.000000 23 H 2.617128 1.760241 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.231813 -0.039783 -0.098567 2 6 0 4.024116 1.250557 -0.048594 3 1 0 5.085927 1.041952 -0.202397 4 1 0 3.694951 1.942645 -0.826645 5 1 0 3.907581 1.742961 0.918898 6 8 0 1.846809 0.291470 0.108136 7 6 0 0.978759 -0.769616 0.129737 8 6 0 -0.354905 -0.371827 0.488471 9 6 0 -1.295738 -0.086814 -0.369493 10 7 0 -2.664561 0.233675 0.237043 11 6 0 -3.105621 1.628053 -0.039765 12 1 0 -2.334442 2.302685 0.324610 13 1 0 -3.217817 1.750603 -1.115950 14 1 0 -4.055964 1.827368 0.455749 15 6 0 -3.697243 -0.778777 -0.120427 16 1 0 -3.329163 -1.754638 0.187249 17 1 0 -4.638649 -0.546408 0.377574 18 1 0 -3.836690 -0.765548 -1.200226 19 1 0 -2.431188 0.141214 1.232769 20 1 0 -1.355938 -0.037049 -1.456919 21 8 0 1.350951 -1.914892 -0.060258 22 1 0 3.551037 -0.740808 0.675800 23 1 0 3.343113 -0.544076 -1.061011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0102073 0.5059370 0.4454316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.3908369078 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001972 0.000021 -0.000344 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827543975 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0041 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 0.000023986 -0.000114905 -0.000185458 2 6 -0.000009997 0.000060673 0.000058377 3 1 -0.000011993 -0.000022871 -0.000012757 4 1 -0.000011497 -0.000040120 -0.000009048 5 1 -0.000010608 0.000018868 0.000004242 6 8 0.000011338 0.000118222 0.000189683 7 6 0.000178176 -0.000540371 -0.000134231 8 6 -0.000151288 0.000095437 0.000150806 9 6 0.000031737 0.000138837 -0.000178235 10 7 0.000128216 -0.000262296 -0.000196427 11 6 -0.000026667 0.000100611 0.000057939 12 1 -0.000004709 -0.000006922 0.000007918 13 1 0.000000149 -0.000088878 0.000021450 14 1 0.000006030 -0.000033065 -0.000005469 15 6 0.000076950 0.000230108 0.000166841 16 1 -0.000050458 -0.000031174 -0.000019530 17 1 -0.000057703 -0.000075852 -0.000053779 18 1 -0.000004661 -0.000004220 -0.000028007 19 1 0.000001736 0.000029665 0.000057290 20 1 -0.000018169 0.000055200 0.000023416 21 8 -0.000120766 0.000339144 0.000114010 22 1 -0.000041019 0.000041939 -0.000011874 23 1 0.000061218 -0.000008029 -0.000017156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540371 RMS 0.000118358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338183 RMS 0.000067045 Search for a local minimum. Step number 14 out of a maximum of 112 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 10 11 12 13 14 DE= -2.61D-05 DEPred=-2.78D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 2.8541D+00 2.1723D-01 Trust test= 9.41D-01 RLast= 7.24D-02 DXMaxT set to 1.70D+00 ITU= 1 0 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00242 0.00294 0.00362 Eigenvalues --- 0.00756 0.01407 0.01728 0.03248 0.04061 Eigenvalues --- 0.04173 0.05267 0.05450 0.05572 0.05617 Eigenvalues --- 0.05688 0.05728 0.05915 0.05932 0.06443 Eigenvalues --- 0.10735 0.10986 0.12366 0.13541 0.15527 Eigenvalues --- 0.15705 0.15981 0.15995 0.15999 0.16023 Eigenvalues --- 0.16037 0.16151 0.16341 0.16865 0.18345 Eigenvalues --- 0.19283 0.20713 0.22294 0.23831 0.25501 Eigenvalues --- 0.27251 0.28286 0.29067 0.29500 0.30579 Eigenvalues --- 0.30630 0.33377 0.34735 0.34767 0.34801 Eigenvalues --- 0.34804 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34824 0.34826 0.34844 0.35139 0.37582 Eigenvalues --- 0.45285 0.63986 0.84149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-5.15000244D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55495 0.26698 0.15887 0.01920 Iteration 1 RMS(Cart)= 0.00505723 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86293 0.00002 -0.00024 0.00040 0.00015 2.86308 R2 2.71929 -0.00010 -0.00027 0.00008 -0.00019 2.71910 R3 2.06403 -0.00002 0.00021 -0.00031 -0.00010 2.06393 R4 2.06404 0.00006 -0.00014 0.00029 0.00014 2.06419 R5 2.06544 -0.00001 -0.00004 -0.00000 -0.00004 2.06540 R6 2.06378 -0.00002 -0.00002 -0.00002 -0.00004 2.06375 R7 2.06325 0.00002 0.00006 -0.00004 0.00002 2.06327 R8 2.59098 0.00006 -0.00098 0.00147 0.00049 2.59147 R9 2.71594 0.00008 -0.00036 0.00023 -0.00013 2.71581 R10 2.30383 -0.00034 0.00037 -0.00075 -0.00038 2.30344 R11 2.46571 0.00015 -0.00014 0.00047 0.00032 2.46604 R12 2.89337 -0.00008 -0.00026 -0.00042 -0.00068 2.89268 R13 2.06023 -0.00003 -0.00007 0.00002 -0.00006 2.06017 R14 2.81274 -0.00005 -0.00064 0.00064 0.00000 2.81274 R15 2.81517 -0.00012 0.00065 -0.00111 -0.00046 2.81471 R16 1.94052 0.00004 0.00023 -0.00010 0.00014 1.94066 R17 2.05504 -0.00000 -0.00001 -0.00000 -0.00001 2.05503 R18 2.05779 -0.00003 0.00005 -0.00013 -0.00008 2.05771 R19 2.06007 -0.00001 -0.00009 0.00009 0.00000 2.06007 R20 2.05490 0.00001 0.00014 -0.00015 -0.00001 2.05489 R21 2.05993 0.00006 0.00001 0.00015 0.00017 2.06009 R22 2.05762 0.00002 -0.00006 0.00010 0.00005 2.05767 A1 1.87817 -0.00003 -0.00008 -0.00007 -0.00015 1.87802 A2 1.95025 -0.00001 -0.00026 0.00006 -0.00021 1.95005 A3 1.94874 -0.00000 0.00066 -0.00074 -0.00009 1.94866 A4 1.90414 -0.00002 -0.00071 0.00061 -0.00010 1.90405 A5 1.90809 0.00004 0.00038 -0.00016 0.00022 1.90831 A6 1.87403 0.00002 -0.00001 0.00033 0.00033 1.87435 A7 1.91863 -0.00003 -0.00008 -0.00008 -0.00015 1.91847 A8 1.93758 -0.00005 -0.00016 -0.00010 -0.00026 1.93732 A9 1.93641 0.00003 0.00036 -0.00029 0.00007 1.93648 A10 1.88968 0.00003 -0.00002 0.00014 0.00012 1.88980 A11 1.89068 0.00001 -0.00011 0.00027 0.00017 1.89085 A12 1.88949 0.00001 -0.00000 0.00008 0.00007 1.88957 A13 2.01914 -0.00019 -0.00007 -0.00046 -0.00053 2.01861 A14 1.95760 0.00002 0.00095 -0.00052 0.00044 1.95803 A15 2.13090 -0.00014 -0.00057 0.00036 -0.00022 2.13069 A16 2.19224 0.00012 -0.00043 0.00017 -0.00026 2.19198 A17 2.17176 -0.00010 0.00151 -0.00104 0.00047 2.17223 A18 2.01515 -0.00007 -0.00010 -0.00004 -0.00013 2.01502 A19 2.35412 0.00004 -0.00045 0.00020 -0.00024 2.35389 A20 1.91368 0.00003 0.00051 -0.00018 0.00035 1.91403 A21 1.96854 -0.00002 0.00110 -0.00100 0.00010 1.96864 A22 1.96321 0.00006 0.00042 -0.00014 0.00028 1.96349 A23 1.73361 -0.00002 -0.00037 0.00016 -0.00021 1.73341 A24 1.96778 -0.00003 0.00026 -0.00054 -0.00027 1.96751 A25 1.90925 -0.00000 -0.00109 0.00099 -0.00010 1.90914 A26 1.90607 0.00001 -0.00054 0.00075 0.00021 1.90628 A27 1.88463 0.00002 0.00040 -0.00029 0.00010 1.88474 A28 1.89627 -0.00012 -0.00008 -0.00067 -0.00074 1.89552 A29 1.92311 -0.00002 -0.00052 0.00048 -0.00004 1.92307 A30 1.91175 0.00005 0.00004 0.00034 0.00038 1.91214 A31 1.93102 0.00002 -0.00004 0.00028 0.00024 1.93126 A32 1.91646 0.00005 0.00020 -0.00016 0.00004 1.91650 A33 1.88322 0.00004 -0.00053 0.00087 0.00035 1.88357 A34 1.92215 0.00011 0.00002 0.00053 0.00055 1.92270 A35 1.89493 0.00000 -0.00009 0.00008 -0.00001 1.89492 A36 1.93304 -0.00009 0.00051 -0.00110 -0.00060 1.93244 A37 1.91224 -0.00002 -0.00004 -0.00001 -0.00005 1.91219 A38 1.91757 -0.00005 0.00011 -0.00033 -0.00022 1.91735 D1 -3.14112 -0.00002 -0.00131 0.00085 -0.00046 -3.14158 D2 -1.05073 -0.00003 -0.00149 0.00091 -0.00058 -1.05131 D3 1.05117 -0.00003 -0.00136 0.00074 -0.00061 1.05056 D4 1.05208 0.00003 -0.00023 0.00011 -0.00012 1.05196 D5 -3.14071 0.00002 -0.00041 0.00017 -0.00024 -3.14095 D6 -1.03882 0.00002 -0.00028 0.00001 -0.00027 -1.03909 D7 -1.04719 0.00001 -0.00050 0.00016 -0.00034 -1.04752 D8 1.04320 -0.00000 -0.00068 0.00022 -0.00045 1.04275 D9 -3.13808 -0.00000 -0.00054 0.00006 -0.00049 -3.13857 D10 -3.11264 0.00002 -0.00033 0.00152 0.00119 -3.11145 D11 -0.99360 -0.00002 -0.00111 0.00190 0.00079 -0.99281 D12 1.05103 0.00002 -0.00130 0.00255 0.00125 1.05229 D13 3.02776 0.00008 0.00430 0.00012 0.00442 3.03218 D14 -0.04266 0.00011 0.00501 -0.00006 0.00496 -0.03771 D15 1.65442 -0.00008 -0.00395 -0.00255 -0.00650 1.64793 D16 -1.56134 -0.00013 -0.00470 -0.00235 -0.00705 -1.56839 D17 3.08137 -0.00020 -0.00044 -0.00270 -0.00314 3.07824 D18 -0.03404 -0.00013 -0.00065 -0.00161 -0.00226 -0.03630 D19 2.03688 0.00002 0.00048 0.00105 0.00153 2.03841 D20 -1.99684 0.00001 0.00218 -0.00069 0.00148 -1.99536 D21 0.01717 0.00004 0.00152 0.00020 0.00173 0.01890 D22 -1.12441 -0.00003 0.00063 0.00023 0.00086 -1.12354 D23 1.12506 -0.00003 0.00233 -0.00151 0.00082 1.12588 D24 3.13908 -0.00001 0.00167 -0.00061 0.00106 3.14013 D25 -0.97654 0.00003 0.00103 -0.00136 -0.00032 -0.97687 D26 1.09556 0.00004 0.00126 -0.00148 -0.00022 1.09534 D27 -3.08737 0.00001 0.00115 -0.00181 -0.00066 -3.08803 D28 3.05954 -0.00001 -0.00075 0.00018 -0.00056 3.05898 D29 -1.15154 -0.00000 -0.00052 0.00006 -0.00046 -1.15200 D30 0.94872 -0.00003 -0.00063 -0.00027 -0.00090 0.94782 D31 0.93510 -0.00001 0.00054 -0.00112 -0.00058 0.93452 D32 3.00720 -0.00000 0.00077 -0.00124 -0.00048 3.00672 D33 -1.17573 -0.00003 0.00065 -0.00157 -0.00091 -1.17664 D34 0.97155 0.00001 -0.00104 0.00140 0.00035 0.97190 D35 3.08339 -0.00000 -0.00074 0.00091 0.00017 3.08355 D36 -1.09960 0.00000 -0.00065 0.00087 0.00023 -1.09937 D37 -3.06178 0.00001 0.00108 -0.00058 0.00050 -3.06128 D38 -0.94994 -0.00000 0.00139 -0.00107 0.00032 -0.94962 D39 1.15026 0.00001 0.00148 -0.00111 0.00037 1.15063 D40 -0.93553 0.00000 -0.00051 0.00085 0.00034 -0.93519 D41 1.17631 -0.00001 -0.00021 0.00036 0.00015 1.17646 D42 -3.00668 -0.00001 -0.00012 0.00033 0.00021 -3.00647 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.017755 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-2.483603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335068 -0.222238 0.003769 2 6 0 0.082393 1.127103 0.551919 3 1 0 0.944277 1.009744 1.213695 4 1 0 0.360454 1.808354 -0.255072 5 1 0 -0.728575 1.584816 1.121953 6 8 0 -1.468382 -0.010463 -0.857131 7 6 0 -2.007392 -1.139915 -1.417842 8 6 0 -3.215927 -0.861591 -2.144041 9 6 0 -3.269709 -0.630632 -3.427284 10 7 0 -4.675372 -0.443297 -4.003642 11 6 0 -4.889961 0.916390 -4.569903 12 1 0 -4.673404 1.642898 -3.790227 13 1 0 -4.202150 1.058722 -5.401978 14 1 0 -5.917686 1.020916 -4.918139 15 6 0 -5.051494 -1.527912 -4.952687 16 1 0 -4.942999 -2.478003 -4.434998 17 1 0 -6.077590 -1.389548 -5.293890 18 1 0 -4.371648 -1.496169 -5.802651 19 1 0 -5.223500 -0.543707 -3.141026 20 1 0 -2.532295 -0.554680 -4.226645 21 8 0 -1.530997 -2.246178 -1.230714 22 1 0 -0.616491 -0.913217 0.801400 23 1 0 0.469518 -0.692023 -0.566415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515078 0.000000 3 H 2.149052 1.092962 0.000000 4 H 2.161955 1.092088 1.770848 0.000000 5 H 2.161163 1.091837 1.771315 1.769788 0.000000 6 O 1.438888 2.384194 3.339171 2.648625 2.647452 7 C 2.379028 3.658760 4.500930 3.956137 3.938285 8 C 3.649823 4.701278 5.664237 4.846371 4.778969 9 C 4.533324 5.491837 6.479753 5.402746 5.662255 10 N 5.911552 6.771677 7.804639 6.669427 6.779541 11 C 6.554540 7.141552 8.215659 6.854213 7.082454 12 H 6.057582 6.460486 7.549733 6.153408 6.300363 13 H 6.768846 7.335590 8.381840 6.918811 7.409736 14 H 7.545610 8.119960 9.202502 7.859981 7.982955 15 C 6.965336 7.981640 8.967342 7.904900 8.079478 16 H 6.784111 7.944853 8.873113 7.998203 8.071405 17 H 7.899643 8.857336 9.869746 8.778649 8.866896 18 H 7.185499 8.191495 9.152473 8.005517 8.409197 19 H 5.821499 6.676971 7.708325 6.711294 6.550416 20 H 4.778569 5.700847 6.643137 5.452093 6.036418 21 O 2.655283 4.142443 4.764781 4.579159 4.566776 22 H 1.092185 2.171079 2.510729 3.078556 2.521009 23 H 1.092321 2.170198 2.508026 2.522046 3.077338 6 7 8 9 10 6 O 0.000000 7 C 1.371346 0.000000 8 C 2.331195 1.437145 0.000000 9 C 3.199230 2.427070 1.304970 0.000000 10 N 4.513608 3.780179 2.400638 1.530742 0.000000 11 C 5.133316 4.740578 3.442152 2.514771 1.488438 12 H 4.648529 4.525470 3.332662 2.696485 2.097084 13 H 5.410386 5.052159 3.908247 2.760939 2.106026 14 H 6.111615 5.675532 4.305688 3.458619 2.126868 15 C 5.649329 4.681050 3.420786 2.511319 1.489478 16 H 5.564427 4.417182 3.293031 2.688525 2.097075 17 H 6.544578 5.626062 4.288287 3.456062 2.127521 18 H 5.924057 4.994314 3.888934 2.757861 2.106472 19 H 4.427351 3.697050 2.263930 1.976562 1.026952 20 H 3.575151 2.916744 2.213320 1.090196 2.157526 21 O 2.267577 1.218929 2.364369 3.233888 4.563618 22 H 2.071571 2.628884 3.928786 5.000119 6.307438 23 H 2.074728 2.657183 4.012501 4.708520 6.192438 11 12 13 14 15 11 C 0.000000 12 H 1.087477 0.000000 13 H 1.088895 1.777944 0.000000 14 H 1.090143 1.790889 1.782861 0.000000 15 C 2.479360 3.398280 2.759334 2.692212 0.000000 16 H 3.397487 4.179742 3.740633 3.664134 1.087403 17 H 2.692948 3.664488 3.085933 2.444810 1.090154 18 H 2.758398 3.740943 2.591667 3.083555 1.088870 19 H 2.069980 2.346339 2.953445 2.467401 2.068903 20 H 2.800083 3.099058 2.602478 3.797570 2.796549 21 O 5.695144 5.617006 5.954567 6.596518 5.173286 22 H 7.103584 6.638924 7.431514 8.034716 7.290858 23 H 6.880329 6.503420 6.947825 7.916315 7.100681 16 17 18 19 20 16 H 0.000000 17 H 1.791571 0.000000 18 H 1.777896 1.783380 0.000000 19 H 2.344045 2.465713 2.952471 0.000000 20 H 3.090968 3.795410 2.598734 2.901943 0.000000 21 O 4.686463 6.157493 5.434558 4.492469 3.583206 22 H 6.970444 8.197747 7.619352 6.074849 5.392596 23 H 6.888469 8.105565 7.176469 6.249886 4.735718 21 22 23 21 O 0.000000 22 H 2.596651 0.000000 23 H 2.618922 1.760472 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.230865 -0.039591 -0.101866 2 6 0 4.023735 1.250472 -0.051295 3 1 0 5.085064 1.041663 -0.207960 4 1 0 3.692882 1.943879 -0.827425 5 1 0 3.909519 1.741226 0.917324 6 8 0 1.846677 0.291821 0.109294 7 6 0 0.978787 -0.769699 0.132367 8 6 0 -0.355296 -0.372311 0.489704 9 6 0 -1.294386 -0.082578 -0.368848 10 7 0 -2.664747 0.232098 0.236347 11 6 0 -3.107855 1.627138 -0.033778 12 1 0 -2.338930 2.301311 0.336154 13 1 0 -3.217582 1.754643 -1.109601 14 1 0 -4.059936 1.821711 0.460283 15 6 0 -3.694973 -0.779839 -0.128569 16 1 0 -3.326460 -1.756888 0.174776 17 1 0 -4.638101 -0.551975 0.368446 18 1 0 -3.832127 -0.761161 -1.208605 19 1 0 -2.433058 0.134801 1.232080 20 1 0 -1.351783 -0.026266 -1.456075 21 8 0 1.351702 -1.914976 -0.054891 22 1 0 3.551878 -0.742039 0.670394 23 1 0 3.339569 -0.541900 -1.065730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0100560 0.5060070 0.4455155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4176907418 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.73D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000562 0.000024 -0.000111 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827545830 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0041 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 -0.000024458 -0.000018662 -0.000030634 2 6 0.000003550 0.000011426 0.000013727 3 1 -0.000001542 -0.000002130 -0.000000412 4 1 -0.000003182 -0.000008746 -0.000000958 5 1 -0.000000902 0.000004092 0.000001724 6 8 0.000019773 0.000024895 0.000024554 7 6 0.000078928 -0.000166047 -0.000010064 8 6 -0.000197709 0.000042893 -0.000004854 9 6 0.000130063 -0.000040789 0.000017514 10 7 -0.000022267 -0.000026671 -0.000060632 11 6 -0.000016119 0.000056944 0.000015850 12 1 -0.000000349 -0.000001309 -0.000007539 13 1 0.000003057 -0.000005449 -0.000003346 14 1 0.000011695 -0.000011803 0.000004563 15 6 0.000032782 0.000074127 0.000055296 16 1 -0.000008390 -0.000021748 0.000006362 17 1 -0.000009557 -0.000013049 -0.000009258 18 1 -0.000006121 -0.000009298 -0.000016625 19 1 0.000005811 -0.000008412 0.000015940 20 1 -0.000022196 -0.000004057 -0.000013946 21 8 0.000017341 0.000126088 0.000007530 22 1 -0.000004404 0.000002632 -0.000003223 23 1 0.000014198 -0.000004928 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197709 RMS 0.000044277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139231 RMS 0.000027021 Search for a local minimum. Step number 15 out of a maximum of 112 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 10 11 12 13 14 15 DE= -1.85D-06 DEPred=-2.48D-06 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.8541D+00 3.9680D-02 Trust test= 7.47D-01 RLast= 1.32D-02 DXMaxT set to 1.70D+00 ITU= 1 1 0 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00242 0.00302 0.00360 Eigenvalues --- 0.00848 0.01472 0.01748 0.03208 0.04045 Eigenvalues --- 0.05246 0.05284 0.05454 0.05568 0.05618 Eigenvalues --- 0.05661 0.05726 0.05915 0.05946 0.06591 Eigenvalues --- 0.10690 0.10998 0.12264 0.13475 0.14698 Eigenvalues --- 0.15669 0.15984 0.15988 0.16014 0.16023 Eigenvalues --- 0.16039 0.16084 0.16261 0.16793 0.18414 Eigenvalues --- 0.19102 0.20431 0.22279 0.23514 0.25000 Eigenvalues --- 0.27001 0.28304 0.28993 0.29208 0.30430 Eigenvalues --- 0.30722 0.33387 0.34701 0.34765 0.34798 Eigenvalues --- 0.34805 0.34808 0.34813 0.34814 0.34814 Eigenvalues --- 0.34822 0.34830 0.34852 0.35163 0.37579 Eigenvalues --- 0.44987 0.64093 0.82736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-5.56953912D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83248 0.14817 0.01733 0.00103 0.00100 Iteration 1 RMS(Cart)= 0.00191941 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 0.00001 -0.00004 0.00006 0.00003 2.86311 R2 2.71910 -0.00002 0.00003 -0.00016 -0.00013 2.71898 R3 2.06393 -0.00000 0.00003 -0.00005 -0.00003 2.06390 R4 2.06419 0.00001 -0.00003 0.00011 0.00008 2.06426 R5 2.06540 -0.00000 0.00001 -0.00002 -0.00001 2.06539 R6 2.06375 -0.00001 0.00001 -0.00002 -0.00001 2.06373 R7 2.06327 0.00000 -0.00000 0.00002 0.00002 2.06329 R8 2.59147 0.00001 -0.00011 0.00025 0.00014 2.59161 R9 2.71581 0.00009 0.00000 0.00062 0.00063 2.71644 R10 2.30344 -0.00011 0.00008 -0.00025 -0.00017 2.30327 R11 2.46604 -0.00001 -0.00006 0.00008 0.00002 2.46605 R12 2.89268 0.00001 0.00012 0.00008 0.00020 2.89288 R13 2.06017 -0.00001 0.00001 -0.00003 -0.00002 2.06015 R14 2.81274 0.00003 -0.00001 0.00004 0.00003 2.81277 R15 2.81471 -0.00005 0.00010 -0.00031 -0.00021 2.81449 R16 1.94066 0.00001 -0.00002 0.00004 0.00002 1.94068 R17 2.05503 -0.00001 0.00000 -0.00001 -0.00001 2.05502 R18 2.05771 0.00000 0.00002 -0.00001 0.00000 2.05771 R19 2.06007 -0.00001 -0.00000 -0.00003 -0.00003 2.06004 R20 2.05489 0.00002 0.00000 0.00006 0.00006 2.05496 R21 2.06009 0.00001 -0.00003 0.00007 0.00004 2.06013 R22 2.05767 0.00001 -0.00001 0.00005 0.00004 2.05770 A1 1.87802 0.00000 0.00003 -0.00006 -0.00003 1.87798 A2 1.95005 -0.00000 0.00002 -0.00004 -0.00002 1.95003 A3 1.94866 -0.00000 0.00003 0.00002 0.00005 1.94870 A4 1.90405 -0.00001 -0.00001 -0.00011 -0.00012 1.90392 A5 1.90831 0.00001 -0.00001 0.00013 0.00012 1.90843 A6 1.87435 0.00000 -0.00006 0.00007 0.00001 1.87436 A7 1.91847 -0.00000 0.00003 -0.00006 -0.00003 1.91844 A8 1.93732 -0.00001 0.00004 -0.00012 -0.00008 1.93724 A9 1.93648 0.00001 -0.00000 0.00010 0.00009 1.93658 A10 1.88980 0.00001 -0.00002 0.00004 0.00001 1.88981 A11 1.89085 -0.00000 -0.00003 0.00005 0.00001 1.89086 A12 1.88957 0.00000 -0.00001 0.00001 -0.00001 1.88956 A13 2.01861 -0.00005 0.00010 -0.00026 -0.00016 2.01845 A14 1.95803 -0.00003 -0.00005 -0.00023 -0.00028 1.95776 A15 2.13069 -0.00006 0.00002 -0.00027 -0.00025 2.13044 A16 2.19198 0.00009 0.00004 0.00050 0.00054 2.19252 A17 2.17223 -0.00014 -0.00006 -0.00093 -0.00099 2.17124 A18 2.01502 -0.00005 0.00002 -0.00037 -0.00034 2.01468 A19 2.35389 0.00005 0.00004 0.00049 0.00053 2.35442 A20 1.91403 0.00000 -0.00006 -0.00012 -0.00018 1.91385 A21 1.96864 -0.00000 0.00002 -0.00006 -0.00004 1.96860 A22 1.96349 0.00000 -0.00004 0.00018 0.00014 1.96362 A23 1.73341 -0.00001 0.00001 -0.00030 -0.00029 1.73312 A24 1.96751 0.00001 0.00006 0.00014 0.00020 1.96771 A25 1.90914 -0.00000 -0.00001 -0.00003 -0.00004 1.90910 A26 1.90628 -0.00001 -0.00005 0.00002 -0.00003 1.90625 A27 1.88474 0.00001 -0.00001 0.00010 0.00009 1.88483 A28 1.89552 -0.00001 0.00013 -0.00031 -0.00017 1.89535 A29 1.92307 -0.00002 -0.00000 -0.00009 -0.00009 1.92298 A30 1.91214 0.00000 -0.00007 0.00013 0.00006 1.91219 A31 1.93126 0.00000 -0.00004 0.00015 0.00010 1.93136 A32 1.91650 0.00001 -0.00000 0.00001 0.00001 1.91651 A33 1.88357 0.00000 -0.00007 0.00011 0.00004 1.88361 A34 1.92270 0.00002 -0.00010 0.00027 0.00017 1.92287 A35 1.89492 0.00002 0.00000 0.00017 0.00017 1.89509 A36 1.93244 -0.00002 0.00012 -0.00034 -0.00022 1.93222 A37 1.91219 -0.00001 0.00000 -0.00001 -0.00001 1.91218 A38 1.91735 -0.00002 0.00004 -0.00018 -0.00014 1.91721 D1 -3.14158 -0.00000 0.00003 -0.00028 -0.00025 3.14135 D2 -1.05131 -0.00001 0.00004 -0.00035 -0.00031 -1.05162 D3 1.05056 -0.00001 0.00005 -0.00036 -0.00031 1.05024 D4 1.05196 0.00000 0.00001 -0.00009 -0.00008 1.05188 D5 -3.14095 0.00000 0.00003 -0.00016 -0.00013 -3.14108 D6 -1.03909 0.00000 0.00003 -0.00017 -0.00013 -1.03922 D7 -1.04752 0.00000 0.00006 -0.00016 -0.00011 -1.04763 D8 1.04275 0.00000 0.00007 -0.00023 -0.00016 1.04259 D9 -3.13857 0.00000 0.00008 -0.00024 -0.00016 -3.13873 D10 -3.11145 0.00001 -0.00015 0.00127 0.00112 -3.11033 D11 -0.99281 0.00000 -0.00011 0.00112 0.00101 -0.99180 D12 1.05229 0.00000 -0.00020 0.00122 0.00102 1.05330 D13 3.03218 0.00000 -0.00018 0.00061 0.00043 3.03261 D14 -0.03771 -0.00001 -0.00030 0.00052 0.00022 -0.03749 D15 1.64793 0.00002 0.00097 0.00104 0.00201 1.64994 D16 -1.56839 0.00002 0.00109 0.00110 0.00218 -1.56620 D17 3.07824 0.00006 0.00063 0.00004 0.00067 3.07891 D18 -0.03630 0.00003 0.00034 -0.00009 0.00025 -0.03605 D19 2.03841 -0.00002 -0.00071 0.00002 -0.00069 2.03772 D20 -1.99536 -0.00000 -0.00065 0.00032 -0.00032 -1.99568 D21 0.01890 -0.00001 -0.00071 0.00025 -0.00046 0.01844 D22 -1.12354 0.00000 -0.00049 0.00014 -0.00035 -1.12390 D23 1.12588 0.00002 -0.00043 0.00043 0.00001 1.12588 D24 3.14013 0.00001 -0.00049 0.00036 -0.00013 3.14000 D25 -0.97687 0.00001 0.00008 0.00017 0.00025 -0.97662 D26 1.09534 0.00001 0.00007 0.00021 0.00027 1.09561 D27 -3.08803 0.00000 0.00015 -0.00002 0.00012 -3.08790 D28 3.05898 -0.00000 0.00007 -0.00015 -0.00008 3.05890 D29 -1.15200 0.00000 0.00006 -0.00011 -0.00005 -1.15205 D30 0.94782 -0.00001 0.00014 -0.00034 -0.00020 0.94762 D31 0.93452 -0.00000 0.00010 -0.00025 -0.00014 0.93437 D32 3.00672 -0.00000 0.00009 -0.00021 -0.00012 3.00660 D33 -1.17664 -0.00001 0.00017 -0.00044 -0.00027 -1.17691 D34 0.97190 -0.00000 -0.00012 0.00021 0.00009 0.97199 D35 3.08355 -0.00001 -0.00008 0.00003 -0.00005 3.08350 D36 -1.09937 -0.00001 -0.00008 0.00007 -0.00001 -1.09939 D37 -3.06128 0.00001 -0.00008 0.00040 0.00032 -3.06095 D38 -0.94962 -0.00000 -0.00004 0.00022 0.00018 -0.94944 D39 1.15063 0.00000 -0.00004 0.00027 0.00022 1.15086 D40 -0.93519 0.00001 -0.00008 0.00047 0.00039 -0.93481 D41 1.17646 0.00000 -0.00004 0.00029 0.00024 1.17670 D42 -3.00647 0.00000 -0.00005 0.00033 0.00028 -3.00619 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004849 0.001800 NO RMS Displacement 0.001919 0.001200 NO Predicted change in Energy=-2.784745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334477 -0.221821 0.002805 2 6 0 0.081211 1.127178 0.553177 3 1 0 0.943474 1.009880 1.214460 4 1 0 0.358059 1.810149 -0.252766 5 1 0 -0.730201 1.582834 1.124246 6 8 0 -1.468535 -0.010198 -0.857038 7 6 0 -2.006870 -1.139760 -1.418361 8 6 0 -3.216128 -0.861457 -2.144024 9 6 0 -3.269526 -0.631726 -3.427512 10 7 0 -4.675210 -0.443233 -4.003722 11 6 0 -4.888537 0.916484 -4.570426 12 1 0 -4.670896 1.643125 -3.791185 13 1 0 -4.200849 1.057562 -5.402818 14 1 0 -5.916254 1.021862 -4.918376 15 6 0 -5.052891 -1.527923 -4.951887 16 1 0 -4.945480 -2.477855 -4.433612 17 1 0 -6.078945 -1.388727 -5.292946 18 1 0 -4.373345 -1.497678 -5.802170 19 1 0 -5.223017 -0.542626 -3.140772 20 1 0 -2.532362 -0.557101 -4.227213 21 8 0 -1.529225 -2.245543 -1.232163 22 1 0 -0.614561 -0.914599 0.799329 23 1 0 0.470567 -0.689457 -0.568575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515092 0.000000 3 H 2.149036 1.092956 0.000000 4 H 2.161903 1.092080 1.770846 0.000000 5 H 2.161251 1.091848 1.771328 1.769786 0.000000 6 O 1.438820 2.384123 3.339080 2.648632 2.647333 7 C 2.378912 3.658695 4.500804 3.956446 3.937925 8 C 3.649920 4.701276 5.664239 4.846559 4.778700 9 C 4.533167 5.492455 6.480135 5.403807 5.663121 10 N 5.911281 6.771637 7.804523 6.669423 6.779683 11 C 6.553598 7.141015 8.214986 6.853291 7.082730 12 H 6.056147 6.459273 7.548420 6.151316 6.300331 13 H 6.768044 7.335855 8.381809 6.919037 7.411064 14 H 7.544601 8.119025 9.201505 7.858519 7.982676 15 C 6.965508 7.982123 8.967757 7.905873 8.079718 16 H 6.784750 7.945561 8.873826 7.999623 8.071403 17 H 7.899719 8.857452 9.869854 8.779022 8.866769 18 H 7.185959 8.192886 9.153662 8.007733 8.410547 19 H 5.820894 6.675952 7.707394 6.710032 6.549301 20 H 4.778720 5.702604 6.644447 5.454781 6.038644 21 O 2.654811 4.142003 4.764240 4.579268 4.565914 22 H 1.092171 2.171069 2.510662 3.078497 2.521133 23 H 1.092361 2.170273 2.508107 2.521988 3.077465 6 7 8 9 10 6 O 0.000000 7 C 1.371423 0.000000 8 C 2.331320 1.437478 0.000000 9 C 3.199562 2.426743 1.304979 0.000000 10 N 4.513525 3.780116 2.400482 1.530848 0.000000 11 C 5.132680 4.740006 3.441723 2.514837 1.488453 12 H 4.647344 4.524574 3.332029 2.696487 2.097160 13 H 5.410154 5.051502 3.907948 2.760959 2.105914 14 H 6.110795 5.675033 4.305184 3.458642 2.126802 15 C 5.649680 4.681315 3.420815 2.511429 1.489366 16 H 5.565102 4.417879 3.293268 2.688727 2.097031 17 H 6.544731 5.626383 4.288292 3.456259 2.127564 18 H 5.924935 4.994606 3.889212 2.758132 2.106512 19 H 4.426630 3.696872 2.263352 1.976432 1.026964 20 H 3.576159 2.916382 2.213560 1.090184 2.157478 21 O 2.267415 1.218840 2.364915 3.233049 4.563670 22 H 2.071416 2.628188 3.928651 4.999504 6.307167 23 H 2.074782 2.657556 4.012896 4.707988 6.191921 11 12 13 14 15 11 C 0.000000 12 H 1.087470 0.000000 13 H 1.088896 1.777974 0.000000 14 H 1.090127 1.790934 1.782855 0.000000 15 C 2.479446 3.398337 2.759356 2.692197 0.000000 16 H 3.397573 4.179783 3.740724 3.664072 1.087437 17 H 2.693159 3.664698 3.086040 2.444936 1.090176 18 H 2.758767 3.741289 2.592005 3.083787 1.088889 19 H 2.069974 2.346354 2.953351 2.467403 2.068790 20 H 2.800144 3.099103 2.602505 3.797572 2.796553 21 O 5.694506 5.616086 5.953356 6.596221 5.173736 22 H 7.103098 6.638420 7.430849 8.034300 7.290502 23 H 6.878507 6.500830 6.945799 7.914598 7.101058 16 17 18 19 20 16 H 0.000000 17 H 1.791480 0.000000 18 H 1.777931 1.783326 0.000000 19 H 2.343838 2.465838 2.952475 0.000000 20 H 3.091122 3.795476 2.598921 2.901756 0.000000 21 O 4.687647 6.158250 5.434454 4.492973 3.581543 22 H 6.970244 8.197567 7.618939 6.074588 5.391836 23 H 6.889879 8.105847 7.176854 6.249372 4.735054 21 22 23 21 O 0.000000 22 H 2.595185 0.000000 23 H 2.619336 1.760497 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.230600 -0.039592 -0.102736 2 6 0 4.023931 1.250113 -0.049909 3 1 0 5.085155 1.041191 -0.207095 4 1 0 3.693199 1.944966 -0.824787 5 1 0 3.910025 1.739246 0.919578 6 8 0 1.846674 0.291902 0.109546 7 6 0 0.978703 -0.769660 0.132179 8 6 0 -0.355460 -0.371978 0.490229 9 6 0 -1.294533 -0.083780 -0.368871 10 7 0 -2.664680 0.232443 0.236272 11 6 0 -3.107099 1.627361 -0.035688 12 1 0 -2.337662 2.301696 0.332865 13 1 0 -3.217227 1.753173 -1.111670 14 1 0 -4.058881 1.823078 0.458459 15 6 0 -3.695452 -0.779557 -0.126464 16 1 0 -3.327347 -1.756294 0.178498 17 1 0 -4.638359 -0.550565 0.370499 18 1 0 -3.833161 -0.762801 -1.206480 19 1 0 -2.432455 0.136540 1.232027 20 1 0 -1.352449 -0.029233 -1.456149 21 8 0 1.351747 -1.914627 -0.056126 22 1 0 3.551528 -0.743570 0.668145 23 1 0 3.338894 -0.540178 -1.067588 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0105241 0.5060138 0.4455334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4225833167 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.74D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000099 -0.000007 0.000033 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827546114 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0041 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 -0.000020055 -0.000006733 0.000009358 2 6 0.000016420 0.000005722 0.000003038 3 1 0.000002803 0.000001991 0.000001810 4 1 0.000000010 0.000001697 -0.000000396 5 1 0.000000782 -0.000009519 -0.000003821 6 8 -0.000024636 -0.000005321 -0.000029488 7 6 0.000013186 -0.000019169 -0.000055982 8 6 -0.000002008 -0.000021559 0.000082293 9 6 0.000034879 -0.000000415 -0.000027639 10 7 -0.000022281 -0.000013989 0.000003017 11 6 0.000000582 0.000009571 -0.000013005 12 1 -0.000000869 -0.000007132 -0.000002109 13 1 -0.000000217 0.000012377 -0.000006789 14 1 0.000002199 -0.000000110 0.000002529 15 6 0.000012335 0.000018409 0.000006009 16 1 0.000002537 -0.000002466 -0.000000736 17 1 -0.000000926 0.000003707 0.000001053 18 1 -0.000003555 -0.000004629 -0.000002436 19 1 -0.000000447 -0.000001349 0.000010642 20 1 0.000005649 -0.000001200 0.000010809 21 8 -0.000025183 0.000034284 0.000001436 22 1 0.000009267 -0.000002949 0.000004460 23 1 -0.000000470 0.000008785 0.000005945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082293 RMS 0.000016812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083207 RMS 0.000013247 Search for a local minimum. Step number 16 out of a maximum of 112 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 10 11 12 13 14 15 16 DE= -2.84D-07 DEPred=-2.78D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.22D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 0 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00238 0.00243 0.00299 0.00357 Eigenvalues --- 0.00941 0.01474 0.01738 0.03247 0.03989 Eigenvalues --- 0.05117 0.05317 0.05450 0.05580 0.05623 Eigenvalues --- 0.05687 0.05757 0.05909 0.05927 0.06593 Eigenvalues --- 0.10755 0.10819 0.12262 0.12736 0.13687 Eigenvalues --- 0.15692 0.15985 0.16003 0.16013 0.16031 Eigenvalues --- 0.16055 0.16135 0.16366 0.16735 0.17812 Eigenvalues --- 0.18443 0.20420 0.22371 0.23482 0.25574 Eigenvalues --- 0.26837 0.28323 0.29040 0.30339 0.30675 Eigenvalues --- 0.32918 0.33492 0.34705 0.34781 0.34801 Eigenvalues --- 0.34807 0.34808 0.34813 0.34813 0.34817 Eigenvalues --- 0.34825 0.34845 0.35143 0.35287 0.37579 Eigenvalues --- 0.45426 0.64134 0.80783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-1.06800666D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85718 0.20757 -0.01754 -0.02043 -0.02219 RFO-DIIS coefs: -0.00458 Iteration 1 RMS(Cart)= 0.00085426 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86311 0.00001 0.00004 0.00002 0.00005 2.86316 R2 2.71898 0.00002 0.00005 -0.00004 0.00001 2.71898 R3 2.06390 0.00000 -0.00003 0.00001 -0.00001 2.06389 R4 2.06426 -0.00001 0.00001 -0.00001 -0.00000 2.06426 R5 2.06539 0.00000 0.00001 -0.00001 -0.00000 2.06539 R6 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R7 2.06329 -0.00001 -0.00001 -0.00000 -0.00001 2.06328 R8 2.59161 -0.00001 0.00014 -0.00007 0.00007 2.59169 R9 2.71644 -0.00006 -0.00009 -0.00002 -0.00010 2.71633 R10 2.30327 -0.00004 -0.00004 -0.00006 -0.00010 2.30318 R11 2.46605 0.00002 0.00002 0.00002 0.00004 2.46609 R12 2.89288 0.00001 -0.00002 0.00006 0.00004 2.89292 R13 2.06015 -0.00000 0.00001 -0.00003 -0.00001 2.06014 R14 2.81277 0.00002 0.00010 0.00001 0.00010 2.81287 R15 2.81449 -0.00002 -0.00008 -0.00005 -0.00013 2.81437 R16 1.94068 0.00001 -0.00003 0.00006 0.00003 1.94071 R17 2.05502 -0.00001 -0.00000 -0.00002 -0.00002 2.05500 R18 2.05771 0.00001 -0.00001 0.00002 0.00001 2.05773 R19 2.06004 -0.00000 0.00002 -0.00002 -0.00001 2.06003 R20 2.05496 0.00000 -0.00003 0.00004 0.00002 2.05497 R21 2.06013 0.00000 -0.00000 0.00002 0.00002 2.06015 R22 2.05770 -0.00000 0.00000 -0.00000 -0.00000 2.05770 A1 1.87798 0.00001 0.00002 0.00002 0.00004 1.87802 A2 1.95003 -0.00000 0.00001 -0.00001 0.00000 1.95003 A3 1.94870 -0.00001 -0.00010 -0.00003 -0.00013 1.94858 A4 1.90392 0.00000 0.00009 -0.00001 0.00008 1.90400 A5 1.90843 -0.00000 -0.00003 0.00004 0.00001 1.90844 A6 1.87436 0.00000 0.00001 -0.00002 -0.00000 1.87436 A7 1.91844 0.00001 0.00001 0.00000 0.00002 1.91846 A8 1.93724 0.00000 0.00001 -0.00001 -0.00000 1.93724 A9 1.93658 -0.00001 -0.00006 -0.00001 -0.00006 1.93651 A10 1.88981 -0.00000 0.00001 0.00001 0.00002 1.88983 A11 1.89086 0.00000 0.00002 -0.00000 0.00002 1.89088 A12 1.88956 0.00000 0.00001 0.00001 0.00001 1.88957 A13 2.01845 0.00001 0.00002 -0.00001 0.00000 2.01845 A14 1.95776 -0.00003 -0.00006 -0.00013 -0.00019 1.95757 A15 2.13044 0.00002 0.00009 -0.00001 0.00008 2.13052 A16 2.19252 0.00001 -0.00002 0.00013 0.00010 2.19262 A17 2.17124 -0.00008 -0.00002 -0.00046 -0.00049 2.17075 A18 2.01468 -0.00000 0.00011 -0.00015 -0.00004 2.01464 A19 2.35442 -0.00001 -0.00007 0.00007 0.00000 2.35442 A20 1.91385 0.00001 -0.00003 0.00008 0.00004 1.91389 A21 1.96860 0.00001 -0.00015 0.00012 -0.00003 1.96856 A22 1.96362 -0.00000 -0.00005 0.00010 0.00005 1.96367 A23 1.73312 -0.00000 0.00012 -0.00024 -0.00012 1.73300 A24 1.96771 -0.00001 -0.00007 0.00007 0.00000 1.96771 A25 1.90910 0.00000 0.00010 -0.00009 0.00000 1.90911 A26 1.90625 0.00000 0.00009 -0.00001 0.00008 1.90633 A27 1.88483 -0.00001 -0.00007 0.00002 -0.00005 1.88478 A28 1.89535 0.00002 -0.00001 0.00006 0.00005 1.89541 A29 1.92298 -0.00000 0.00008 -0.00011 -0.00003 1.92295 A30 1.91219 -0.00000 0.00000 0.00002 0.00002 1.91221 A31 1.93136 0.00000 0.00000 0.00001 0.00001 1.93137 A32 1.91651 -0.00001 -0.00001 0.00001 -0.00000 1.91651 A33 1.88361 0.00000 0.00009 0.00000 0.00009 1.88370 A34 1.92287 -0.00001 -0.00001 0.00003 0.00002 1.92289 A35 1.89509 0.00001 -0.00002 0.00010 0.00008 1.89517 A36 1.93222 0.00000 -0.00005 -0.00003 -0.00008 1.93214 A37 1.91218 -0.00000 -0.00001 -0.00003 -0.00004 1.91213 A38 1.91721 -0.00000 0.00000 -0.00006 -0.00006 1.91715 D1 3.14135 0.00000 0.00016 0.00004 0.00020 3.14155 D2 -1.05162 0.00001 0.00018 0.00005 0.00023 -1.05139 D3 1.05024 0.00000 0.00016 0.00005 0.00020 1.05045 D4 1.05188 -0.00001 0.00003 0.00004 0.00008 1.05196 D5 -3.14108 -0.00000 0.00006 0.00005 0.00011 -3.14098 D6 -1.03922 -0.00001 0.00003 0.00005 0.00008 -1.03914 D7 -1.04763 0.00000 0.00007 0.00009 0.00017 -1.04746 D8 1.04259 0.00000 0.00010 0.00010 0.00020 1.04279 D9 -3.13873 0.00000 0.00007 0.00010 0.00017 -3.13856 D10 -3.11033 -0.00001 0.00009 0.00017 0.00026 -3.11007 D11 -0.99180 0.00000 0.00017 0.00016 0.00033 -0.99147 D12 1.05330 0.00000 0.00021 0.00016 0.00038 1.05368 D13 3.03261 -0.00001 0.00024 -0.00050 -0.00026 3.03234 D14 -0.03749 0.00001 0.00013 -0.00026 -0.00013 -0.03761 D15 1.64994 -0.00000 -0.00038 -0.00030 -0.00067 1.64926 D16 -1.56620 -0.00002 -0.00026 -0.00056 -0.00082 -1.56702 D17 3.07891 0.00001 0.00011 0.00035 0.00046 3.07937 D18 -0.03605 0.00000 -0.00005 0.00007 0.00002 -0.03604 D19 2.03772 -0.00000 -0.00021 -0.00034 -0.00056 2.03717 D20 -1.99568 -0.00001 -0.00049 -0.00005 -0.00054 -1.99622 D21 0.01844 -0.00000 -0.00033 -0.00015 -0.00048 0.01795 D22 -1.12390 0.00000 -0.00009 -0.00013 -0.00022 -1.12412 D23 1.12588 0.00000 -0.00037 0.00016 -0.00020 1.12568 D24 3.14000 0.00000 -0.00021 0.00006 -0.00015 3.13985 D25 -0.97662 -0.00000 -0.00022 0.00028 0.00006 -0.97655 D26 1.09561 -0.00000 -0.00026 0.00035 0.00008 1.09570 D27 -3.08790 0.00000 -0.00023 0.00033 0.00010 -3.08780 D28 3.05890 -0.00000 0.00005 -0.00003 0.00002 3.05892 D29 -1.15205 0.00000 0.00001 0.00003 0.00004 -1.15201 D30 0.94762 0.00000 0.00003 0.00002 0.00005 0.94767 D31 0.93437 -0.00000 -0.00010 0.00001 -0.00009 0.93428 D32 3.00660 -0.00000 -0.00014 0.00007 -0.00007 3.00653 D33 -1.17691 0.00000 -0.00011 0.00005 -0.00006 -1.17697 D34 0.97199 -0.00000 0.00009 -0.00023 -0.00013 0.97186 D35 3.08350 -0.00000 0.00008 -0.00025 -0.00017 3.08333 D36 -1.09939 -0.00000 0.00006 -0.00024 -0.00018 -1.09957 D37 -3.06095 0.00000 -0.00022 0.00009 -0.00013 -3.06108 D38 -0.94944 0.00000 -0.00024 0.00007 -0.00017 -0.94961 D39 1.15086 0.00000 -0.00025 0.00008 -0.00018 1.15068 D40 -0.93481 0.00000 -0.00008 0.00001 -0.00007 -0.93488 D41 1.17670 0.00000 -0.00009 -0.00001 -0.00010 1.17660 D42 -3.00619 0.00000 -0.00011 -0.00000 -0.00011 -3.00630 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-5.329112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334722 -0.221697 0.002517 2 6 0 0.080927 1.127575 0.552324 3 1 0 0.943305 1.010630 1.213522 4 1 0 0.357554 1.810278 -0.253923 5 1 0 -0.730474 1.583309 1.123332 6 8 0 -1.468771 -0.010532 -0.857459 7 6 0 -2.007241 -1.140442 -1.418048 8 6 0 -3.216596 -0.862295 -2.143497 9 6 0 -3.269573 -0.632499 -3.427013 10 7 0 -4.675079 -0.443505 -4.003544 11 6 0 -4.888024 0.916610 -4.569576 12 1 0 -4.670436 1.642732 -3.789854 13 1 0 -4.200136 1.058064 -5.401746 14 1 0 -5.915648 1.022349 -4.917682 15 6 0 -5.052679 -1.527561 -4.952361 16 1 0 -4.945469 -2.477859 -4.434696 17 1 0 -6.078683 -1.388112 -5.293501 18 1 0 -4.373060 -1.496925 -5.802570 19 1 0 -5.223057 -0.543245 -3.140724 20 1 0 -2.532149 -0.557767 -4.226454 21 8 0 -1.529717 -2.246127 -1.231292 22 1 0 -0.614687 -0.914174 0.799336 23 1 0 0.470416 -0.689437 -0.568641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 H 2.149073 1.092956 0.000000 4 H 2.161928 1.092081 1.770857 0.000000 5 H 2.161226 1.091841 1.771336 1.769789 0.000000 6 O 1.438825 2.384185 3.339137 2.648597 2.647441 7 C 2.378953 3.658786 4.500887 3.956538 3.937965 8 C 3.649787 4.701137 5.664115 4.846410 4.778489 9 C 4.532525 5.491706 6.479411 5.402935 5.662373 10 N 5.910704 6.770807 7.803750 6.668328 6.778845 11 C 6.552278 7.139247 8.213249 6.851248 7.080883 12 H 6.054469 6.457194 7.546350 6.149111 6.298113 13 H 6.766482 7.333709 8.379677 6.916534 7.408851 14 H 7.543391 8.117324 9.199838 7.856496 7.980886 15 C 6.965287 7.981555 8.967293 7.904879 8.079172 16 H 6.785139 7.945702 8.874096 7.999315 8.071614 17 H 7.899457 8.856814 9.869327 8.777938 8.866139 18 H 7.185640 8.192111 9.152983 8.006484 8.409780 19 H 5.820582 6.675514 7.707009 6.709390 6.548870 20 H 4.777638 5.701339 6.643191 5.453350 6.037421 21 O 2.654922 4.142140 4.764390 4.579461 4.565920 22 H 1.092165 2.171090 2.510728 3.078514 2.521071 23 H 1.092360 2.170207 2.507978 2.521976 3.077383 6 7 8 9 10 6 O 0.000000 7 C 1.371462 0.000000 8 C 2.331156 1.437422 0.000000 9 C 3.198803 2.426402 1.304999 0.000000 10 N 4.512841 3.779930 2.400485 1.530867 0.000000 11 C 5.131345 4.739462 3.441516 2.514871 1.488506 12 H 4.645738 4.523730 3.331561 2.696433 2.097158 13 H 5.408586 5.050947 3.907853 2.761073 2.106004 14 H 6.109580 5.674570 4.304981 3.458660 2.126826 15 C 5.649248 4.681444 3.421037 2.511432 1.489299 16 H 5.565228 4.418375 3.293728 2.688756 2.097045 17 H 6.544272 5.626466 4.288421 3.456274 2.127528 18 H 5.924389 4.994819 3.889599 2.758294 2.106515 19 H 4.426256 3.696719 2.263214 1.976367 1.026979 20 H 3.574964 2.915850 2.213574 1.090177 2.157520 21 O 2.267454 1.218788 2.364882 3.232968 4.563784 22 H 2.071472 2.628155 3.928472 4.998979 6.306820 23 H 2.074795 2.657759 4.012993 4.707552 6.191539 11 12 13 14 15 11 C 0.000000 12 H 1.087458 0.000000 13 H 1.088902 1.777980 0.000000 14 H 1.090123 1.790928 1.782856 0.000000 15 C 2.479437 3.398278 2.759391 2.692204 0.000000 16 H 3.397633 4.179801 3.740784 3.664148 1.087445 17 H 2.693228 3.664714 3.086168 2.445024 1.090187 18 H 2.758734 3.741244 2.592013 3.083723 1.088888 19 H 2.070034 2.346328 2.953435 2.467457 2.068801 20 H 2.800298 3.099207 2.602768 3.797713 2.796518 21 O 5.694319 5.615476 5.953276 6.596119 5.174355 22 H 7.102000 6.636832 7.429575 8.033343 7.290682 23 H 6.877481 6.499507 6.944546 7.913670 7.100988 16 17 18 19 20 16 H 0.000000 17 H 1.791444 0.000000 18 H 1.777911 1.783296 0.000000 19 H 2.343960 2.465836 2.952529 0.000000 20 H 3.090992 3.795519 2.599059 2.901724 0.000000 21 O 4.688588 6.158800 5.435300 4.492938 3.581399 22 H 6.971075 8.197716 7.619064 6.074433 5.390942 23 H 6.890330 8.105748 7.176720 6.249209 4.734166 21 22 23 21 O 0.000000 22 H 2.595155 0.000000 23 H 2.619718 1.760488 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.230252 -0.039306 -0.102911 2 6 0 4.023203 1.250667 -0.050132 3 1 0 5.084469 1.042106 -0.207519 4 1 0 3.692094 1.945484 -0.824882 5 1 0 3.909278 1.739639 0.919426 6 8 0 1.846207 0.291716 0.109365 7 6 0 0.978616 -0.770200 0.132347 8 6 0 -0.355466 -0.372734 0.490718 9 6 0 -1.294254 -0.084264 -0.368633 10 7 0 -2.664459 0.232338 0.236226 11 6 0 -3.106067 1.627674 -0.035200 12 1 0 -2.336349 2.301366 0.333905 13 1 0 -3.215863 1.754109 -1.111149 14 1 0 -4.057862 1.823650 0.458811 15 6 0 -3.695615 -0.778892 -0.127289 16 1 0 -3.328141 -1.756037 0.177157 17 1 0 -4.638520 -0.549749 0.369633 18 1 0 -3.833188 -0.761481 -1.207312 19 1 0 -2.432478 0.135854 1.231998 20 1 0 -1.351793 -0.029367 -1.455905 21 8 0 1.351957 -1.915046 -0.055771 22 1 0 3.551483 -0.743206 0.667907 23 1 0 3.338750 -0.539773 -1.067800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0093360 0.5061355 0.4456060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4350601329 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000058 0.000003 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827546172 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0041 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 0.000003477 0.000008710 0.000001505 2 6 -0.000000096 -0.000005654 -0.000001589 3 1 0.000001312 0.000000725 0.000001455 4 1 0.000000478 -0.000000087 0.000000339 5 1 0.000000787 -0.000001895 -0.000000156 6 8 0.000000442 -0.000019198 -0.000012137 7 6 0.000002016 0.000026476 0.000003663 8 6 -0.000023512 -0.000012951 0.000017182 9 6 0.000004443 0.000015314 -0.000031715 10 7 -0.000000444 0.000010577 0.000014215 11 6 0.000000065 -0.000013684 -0.000003453 12 1 0.000000632 -0.000000496 0.000001142 13 1 -0.000000086 0.000005375 -0.000001074 14 1 -0.000000556 0.000000076 0.000001654 15 6 -0.000011979 -0.000011541 -0.000014493 16 1 0.000005066 0.000005081 0.000003027 17 1 0.000003707 0.000006254 0.000002868 18 1 0.000001406 0.000000576 -0.000000120 19 1 -0.000004036 0.000002957 -0.000001998 20 1 0.000005770 -0.000005185 0.000008679 21 8 0.000013136 -0.000008263 0.000005479 22 1 0.000001237 -0.000003890 0.000004549 23 1 -0.000003263 0.000000723 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031715 RMS 0.000008754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024980 RMS 0.000005644 Search for a local minimum. Step number 17 out of a maximum of 112 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 10 11 12 13 14 15 16 17 DE= -5.81D-08 DEPred=-5.33D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.90D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 0 1 0 1 -1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00229 0.00238 0.00242 0.00306 0.00358 Eigenvalues --- 0.00910 0.01468 0.01784 0.03242 0.04087 Eigenvalues --- 0.05047 0.05326 0.05452 0.05581 0.05631 Eigenvalues --- 0.05699 0.05766 0.05903 0.05928 0.06601 Eigenvalues --- 0.09746 0.11276 0.11452 0.12744 0.13603 Eigenvalues --- 0.15723 0.15961 0.15995 0.16015 0.16027 Eigenvalues --- 0.16052 0.16120 0.16332 0.16629 0.17118 Eigenvalues --- 0.18447 0.20428 0.22395 0.23490 0.25638 Eigenvalues --- 0.26827 0.28426 0.29121 0.30383 0.30720 Eigenvalues --- 0.33368 0.34532 0.34702 0.34773 0.34807 Eigenvalues --- 0.34807 0.34810 0.34813 0.34816 0.34823 Eigenvalues --- 0.34834 0.34868 0.35051 0.36786 0.38026 Eigenvalues --- 0.45203 0.64062 0.82659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-1.18272291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20821 -0.22141 0.00454 0.00154 0.00390 RFO-DIIS coefs: 0.00390 -0.00069 Iteration 1 RMS(Cart)= 0.00021190 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 -0.00000 0.00001 -0.00001 -0.00000 2.86316 R2 2.71898 0.00001 0.00000 0.00001 0.00001 2.71899 R3 2.06389 0.00001 0.00000 0.00001 0.00001 2.06390 R4 2.06426 -0.00000 -0.00001 -0.00000 -0.00001 2.06425 R5 2.06539 0.00000 -0.00000 0.00000 0.00000 2.06539 R6 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R7 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R8 2.59169 -0.00001 -0.00001 -0.00001 -0.00001 2.59168 R9 2.71633 0.00002 -0.00004 0.00012 0.00008 2.71641 R10 2.30318 0.00001 -0.00001 0.00001 0.00000 2.30318 R11 2.46609 0.00002 -0.00000 0.00005 0.00005 2.46614 R12 2.89292 0.00001 0.00000 0.00001 0.00001 2.89293 R13 2.06014 -0.00000 -0.00000 -0.00001 -0.00001 2.06012 R14 2.81287 -0.00001 0.00001 -0.00002 -0.00001 2.81286 R15 2.81437 0.00001 -0.00001 -0.00000 -0.00001 2.81436 R16 1.94071 0.00000 0.00001 -0.00001 -0.00000 1.94071 R17 2.05500 0.00000 -0.00001 0.00000 -0.00000 2.05499 R18 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R19 2.06003 0.00000 -0.00000 0.00000 -0.00000 2.06003 R20 2.05497 -0.00000 0.00001 -0.00001 -0.00000 2.05497 R21 2.06015 -0.00000 0.00000 -0.00001 -0.00000 2.06015 R22 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 A1 1.87802 0.00000 0.00001 0.00001 0.00002 1.87804 A2 1.95003 -0.00000 -0.00000 0.00000 0.00000 1.95003 A3 1.94858 -0.00000 -0.00002 -0.00000 -0.00002 1.94856 A4 1.90400 0.00000 0.00001 0.00002 0.00003 1.90403 A5 1.90844 -0.00000 0.00000 -0.00002 -0.00002 1.90842 A6 1.87436 -0.00000 -0.00000 -0.00000 -0.00001 1.87435 A7 1.91846 0.00000 0.00000 0.00000 0.00001 1.91847 A8 1.93724 0.00000 0.00000 0.00000 0.00000 1.93724 A9 1.93651 -0.00000 -0.00001 -0.00000 -0.00001 1.93650 A10 1.88983 -0.00000 0.00000 -0.00000 0.00000 1.88983 A11 1.89088 -0.00000 0.00000 -0.00000 -0.00000 1.89088 A12 1.88957 0.00000 0.00000 0.00000 0.00000 1.88958 A13 2.01845 0.00000 0.00001 0.00001 0.00001 2.01847 A14 1.95757 0.00001 -0.00002 0.00001 -0.00001 1.95756 A15 2.13052 -0.00001 0.00001 -0.00005 -0.00004 2.13048 A16 2.19262 0.00001 0.00001 0.00005 0.00006 2.19268 A17 2.17075 -0.00002 -0.00005 -0.00017 -0.00023 2.17053 A18 2.01464 0.00000 0.00001 -0.00002 -0.00000 2.01464 A19 2.35442 -0.00001 -0.00003 -0.00005 -0.00008 2.35434 A20 1.91389 0.00001 0.00002 0.00006 0.00008 1.91397 A21 1.96856 0.00000 0.00000 0.00002 0.00002 1.96859 A22 1.96367 0.00000 0.00002 0.00001 0.00003 1.96370 A23 1.73300 0.00000 -0.00000 0.00002 0.00002 1.73302 A24 1.96771 -0.00000 0.00000 -0.00003 -0.00003 1.96768 A25 1.90911 -0.00000 -0.00003 0.00000 -0.00003 1.90907 A26 1.90633 0.00000 0.00001 -0.00001 -0.00000 1.90633 A27 1.88478 -0.00000 -0.00001 -0.00002 -0.00003 1.88475 A28 1.89541 0.00001 0.00001 0.00004 0.00005 1.89546 A29 1.92295 -0.00000 -0.00001 -0.00001 -0.00002 1.92293 A30 1.91221 -0.00000 0.00000 -0.00001 -0.00000 1.91221 A31 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A32 1.91651 -0.00000 0.00001 0.00000 0.00001 1.91652 A33 1.88370 -0.00001 0.00001 -0.00004 -0.00004 1.88366 A34 1.92289 -0.00001 -0.00000 -0.00003 -0.00003 1.92286 A35 1.89517 0.00000 0.00001 -0.00000 0.00001 1.89518 A36 1.93214 0.00001 0.00000 0.00004 0.00004 1.93218 A37 1.91213 0.00000 -0.00001 0.00001 -0.00000 1.91213 A38 1.91715 0.00000 -0.00000 0.00002 0.00001 1.91716 D1 3.14155 0.00000 0.00003 0.00002 0.00005 -3.14159 D2 -1.05139 0.00000 0.00003 0.00003 0.00006 -1.05133 D3 1.05045 0.00000 0.00003 0.00003 0.00006 1.05050 D4 1.05196 -0.00000 0.00001 -0.00001 0.00001 1.05196 D5 -3.14098 -0.00000 0.00002 -0.00001 0.00001 -3.14096 D6 -1.03914 -0.00000 0.00002 -0.00000 0.00001 -1.03913 D7 -1.04746 -0.00000 0.00003 -0.00000 0.00003 -1.04744 D8 1.04279 0.00000 0.00004 -0.00000 0.00003 1.04282 D9 -3.13856 0.00000 0.00003 -0.00000 0.00003 -3.13853 D10 -3.11007 -0.00000 0.00004 -0.00003 0.00000 -3.11007 D11 -0.99147 0.00000 0.00004 -0.00001 0.00003 -0.99144 D12 1.05368 -0.00000 0.00005 -0.00002 0.00003 1.05371 D13 3.03234 0.00000 -0.00007 0.00010 0.00003 3.03238 D14 -0.03761 -0.00000 -0.00003 -0.00001 -0.00005 -0.03766 D15 1.64926 -0.00001 -0.00023 -0.00009 -0.00032 1.64894 D16 -1.56702 -0.00000 -0.00027 0.00003 -0.00024 -1.56726 D17 3.07937 0.00000 0.00016 -0.00006 0.00010 3.07948 D18 -0.03604 0.00000 0.00003 0.00018 0.00021 -0.03582 D19 2.03717 0.00000 0.00002 0.00011 0.00014 2.03730 D20 -1.99622 -0.00000 0.00005 0.00009 0.00014 -1.99608 D21 0.01795 0.00000 0.00006 0.00009 0.00016 0.01811 D22 -1.12412 0.00000 0.00012 -0.00007 0.00005 -1.12407 D23 1.12568 -0.00000 0.00014 -0.00009 0.00005 1.12573 D24 3.13985 -0.00000 0.00016 -0.00009 0.00007 3.13992 D25 -0.97655 -0.00000 0.00002 0.00005 0.00007 -0.97648 D26 1.09570 -0.00000 0.00002 0.00006 0.00008 1.09578 D27 -3.08780 0.00000 0.00003 0.00008 0.00011 -3.08769 D28 3.05892 -0.00000 -0.00001 0.00005 0.00004 3.05896 D29 -1.15201 -0.00000 -0.00001 0.00006 0.00005 -1.15196 D30 0.94767 0.00000 0.00000 0.00008 0.00008 0.94775 D31 0.93428 0.00000 -0.00000 0.00009 0.00009 0.93437 D32 3.00653 0.00000 0.00000 0.00009 0.00009 3.00663 D33 -1.17697 0.00000 0.00001 0.00011 0.00012 -1.17684 D34 0.97186 -0.00000 -0.00005 -0.00006 -0.00011 0.97175 D35 3.08333 -0.00000 -0.00004 -0.00005 -0.00010 3.08323 D36 -1.09957 0.00000 -0.00005 -0.00005 -0.00010 -1.09966 D37 -3.06108 0.00000 -0.00003 -0.00005 -0.00008 -3.06117 D38 -0.94961 0.00000 -0.00002 -0.00005 -0.00007 -0.94968 D39 1.15068 0.00000 -0.00003 -0.00004 -0.00007 1.15061 D40 -0.93488 -0.00000 -0.00006 -0.00008 -0.00015 -0.93502 D41 1.17660 -0.00000 -0.00006 -0.00008 -0.00013 1.17647 D42 -3.00630 -0.00000 -0.00006 -0.00007 -0.00013 -3.00643 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-8.899753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4388 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.093 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3715 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4374 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2188 -DE/DX = 0.0 ! ! R11 R(8,9) 1.305 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5309 -DE/DX = 0.0 ! ! R13 R(9,20) 1.0902 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4885 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4893 -DE/DX = 0.0 ! ! R16 R(10,19) 1.027 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6029 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.7286 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.6452 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.0914 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.3456 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.3927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9196 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9957 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9539 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2793 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3396 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2646 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.6488 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.1603 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.0698 -DE/DX = 0.0 ! ! A16 A(8,7,21) 125.6279 -DE/DX = 0.0 ! ! A17 A(7,8,9) 124.375 -DE/DX = 0.0 ! ! A18 A(8,9,10) 115.4304 -DE/DX = 0.0 ! ! A19 A(8,9,20) 134.8984 -DE/DX = 0.0 ! ! A20 A(10,9,20) 109.6578 -DE/DX = 0.0 ! ! A21 A(9,10,11) 112.7905 -DE/DX = 0.0 ! ! A22 A(9,10,15) 112.5102 -DE/DX = 0.0 ! ! A23 A(9,10,19) 99.2935 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7415 -DE/DX = 0.0 ! ! A25 A(11,10,19) 109.3837 -DE/DX = 0.0 ! ! A26 A(15,10,19) 109.2248 -DE/DX = 0.0 ! ! A27 A(10,11,12) 107.9898 -DE/DX = 0.0 ! ! A28 A(10,11,13) 108.5987 -DE/DX = 0.0 ! ! A29 A(10,11,14) 110.1768 -DE/DX = 0.0 ! ! A30 A(12,11,13) 109.5616 -DE/DX = 0.0 ! ! A31 A(12,11,14) 110.6594 -DE/DX = 0.0 ! ! A32 A(13,11,14) 109.808 -DE/DX = 0.0 ! ! A33 A(10,15,16) 107.9279 -DE/DX = 0.0 ! ! A34 A(10,15,17) 110.1735 -DE/DX = 0.0 ! ! A35 A(10,15,18) 108.5854 -DE/DX = 0.0 ! ! A36 A(16,15,17) 110.7032 -DE/DX = 0.0 ! ! A37 A(16,15,18) 109.5572 -DE/DX = 0.0 ! ! A38 A(17,15,18) 109.8445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2401 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1862 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.2728 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.9647 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.5384 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.0152 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.7474 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) -179.8263 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.1939 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -56.807 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 60.3714 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 173.7404 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) -2.1549 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 94.4959 -DE/DX = 0.0 ! ! D16 D(21,7,8,9) -89.7837 -DE/DX = 0.0 ! ! D17 D(7,8,9,10) 176.435 -DE/DX = 0.0 ! ! D18 D(7,8,9,20) -2.0647 -DE/DX = 0.0 ! ! D19 D(8,9,10,11) 116.7211 -DE/DX = 0.0 ! ! D20 D(8,9,10,15) -114.3748 -DE/DX = 0.0 ! ! D21 D(8,9,10,19) 1.0285 -DE/DX = 0.0 ! ! D22 D(20,9,10,11) -64.4074 -DE/DX = 0.0 ! ! D23 D(20,9,10,15) 64.4967 -DE/DX = 0.0 ! ! D24 D(20,9,10,19) 179.9 -DE/DX = 0.0 ! ! D25 D(9,10,11,12) -55.9524 -DE/DX = 0.0 ! ! D26 D(9,10,11,13) 62.7788 -DE/DX = 0.0 ! ! D27 D(9,10,11,14) -176.918 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) 175.2633 -DE/DX = 0.0 ! ! D29 D(15,10,11,13) -66.0055 -DE/DX = 0.0 ! ! D30 D(15,10,11,14) 54.2976 -DE/DX = 0.0 ! ! D31 D(19,10,11,12) 53.5303 -DE/DX = 0.0 ! ! D32 D(19,10,11,13) 172.2615 -DE/DX = 0.0 ! ! D33 D(19,10,11,14) -67.4353 -DE/DX = 0.0 ! ! D34 D(9,10,15,16) 55.6832 -DE/DX = 0.0 ! ! D35 D(9,10,15,17) 176.6619 -DE/DX = 0.0 ! ! D36 D(9,10,15,18) -63.0005 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -175.3872 -DE/DX = 0.0 ! ! D38 D(11,10,15,17) -54.4086 -DE/DX = 0.0 ! ! D39 D(11,10,15,18) 65.929 -DE/DX = 0.0 ! ! D40 D(19,10,15,16) -53.5645 -DE/DX = 0.0 ! ! D41 D(19,10,15,17) 67.4142 -DE/DX = 0.0 ! ! D42 D(19,10,15,18) -172.2482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334722 -0.221697 0.002517 2 6 0 0.080927 1.127575 0.552324 3 1 0 0.943305 1.010630 1.213522 4 1 0 0.357554 1.810278 -0.253923 5 1 0 -0.730474 1.583309 1.123332 6 8 0 -1.468771 -0.010532 -0.857459 7 6 0 -2.007241 -1.140442 -1.418048 8 6 0 -3.216596 -0.862295 -2.143497 9 6 0 -3.269573 -0.632499 -3.427013 10 7 0 -4.675079 -0.443505 -4.003544 11 6 0 -4.888024 0.916610 -4.569576 12 1 0 -4.670436 1.642732 -3.789854 13 1 0 -4.200136 1.058064 -5.401746 14 1 0 -5.915648 1.022349 -4.917682 15 6 0 -5.052679 -1.527561 -4.952361 16 1 0 -4.945469 -2.477859 -4.434696 17 1 0 -6.078683 -1.388112 -5.293501 18 1 0 -4.373060 -1.496925 -5.802570 19 1 0 -5.223057 -0.543245 -3.140724 20 1 0 -2.532149 -0.557767 -4.226454 21 8 0 -1.529717 -2.246127 -1.231292 22 1 0 -0.614687 -0.914174 0.799336 23 1 0 0.470416 -0.689437 -0.568641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 H 2.149073 1.092956 0.000000 4 H 2.161928 1.092081 1.770857 0.000000 5 H 2.161226 1.091841 1.771336 1.769789 0.000000 6 O 1.438825 2.384185 3.339137 2.648597 2.647441 7 C 2.378953 3.658786 4.500887 3.956538 3.937965 8 C 3.649787 4.701137 5.664115 4.846410 4.778489 9 C 4.532525 5.491706 6.479411 5.402935 5.662373 10 N 5.910704 6.770807 7.803750 6.668328 6.778845 11 C 6.552278 7.139247 8.213249 6.851248 7.080883 12 H 6.054469 6.457194 7.546350 6.149111 6.298113 13 H 6.766482 7.333709 8.379677 6.916534 7.408851 14 H 7.543391 8.117324 9.199838 7.856496 7.980886 15 C 6.965287 7.981555 8.967293 7.904879 8.079172 16 H 6.785139 7.945702 8.874096 7.999315 8.071614 17 H 7.899457 8.856814 9.869327 8.777938 8.866139 18 H 7.185640 8.192111 9.152983 8.006484 8.409780 19 H 5.820582 6.675514 7.707009 6.709390 6.548870 20 H 4.777638 5.701339 6.643191 5.453350 6.037421 21 O 2.654922 4.142140 4.764390 4.579461 4.565920 22 H 1.092165 2.171090 2.510728 3.078514 2.521071 23 H 1.092360 2.170207 2.507978 2.521976 3.077383 6 7 8 9 10 6 O 0.000000 7 C 1.371462 0.000000 8 C 2.331156 1.437422 0.000000 9 C 3.198803 2.426402 1.304999 0.000000 10 N 4.512841 3.779930 2.400485 1.530867 0.000000 11 C 5.131345 4.739462 3.441516 2.514871 1.488506 12 H 4.645738 4.523730 3.331561 2.696433 2.097158 13 H 5.408586 5.050947 3.907853 2.761073 2.106004 14 H 6.109580 5.674570 4.304981 3.458660 2.126826 15 C 5.649248 4.681444 3.421037 2.511432 1.489299 16 H 5.565228 4.418375 3.293728 2.688756 2.097045 17 H 6.544272 5.626466 4.288421 3.456274 2.127528 18 H 5.924389 4.994819 3.889599 2.758294 2.106515 19 H 4.426256 3.696719 2.263214 1.976367 1.026979 20 H 3.574964 2.915850 2.213574 1.090177 2.157520 21 O 2.267454 1.218788 2.364882 3.232968 4.563784 22 H 2.071472 2.628155 3.928472 4.998979 6.306820 23 H 2.074795 2.657759 4.012993 4.707552 6.191539 11 12 13 14 15 11 C 0.000000 12 H 1.087458 0.000000 13 H 1.088902 1.777980 0.000000 14 H 1.090123 1.790928 1.782856 0.000000 15 C 2.479437 3.398278 2.759391 2.692204 0.000000 16 H 3.397633 4.179801 3.740784 3.664148 1.087445 17 H 2.693228 3.664714 3.086168 2.445024 1.090187 18 H 2.758734 3.741244 2.592013 3.083723 1.088888 19 H 2.070034 2.346328 2.953435 2.467457 2.068801 20 H 2.800298 3.099207 2.602768 3.797713 2.796518 21 O 5.694319 5.615476 5.953276 6.596119 5.174355 22 H 7.102000 6.636832 7.429575 8.033343 7.290682 23 H 6.877481 6.499507 6.944546 7.913670 7.100988 16 17 18 19 20 16 H 0.000000 17 H 1.791444 0.000000 18 H 1.777911 1.783296 0.000000 19 H 2.343960 2.465836 2.952529 0.000000 20 H 3.090992 3.795519 2.599059 2.901724 0.000000 21 O 4.688588 6.158800 5.435300 4.492938 3.581399 22 H 6.971075 8.197716 7.619064 6.074433 5.390942 23 H 6.890330 8.105748 7.176720 6.249209 4.734166 21 22 23 21 O 0.000000 22 H 2.595155 0.000000 23 H 2.619718 1.760488 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.230252 -0.039306 -0.102911 2 6 0 4.023203 1.250667 -0.050132 3 1 0 5.084469 1.042106 -0.207519 4 1 0 3.692094 1.945484 -0.824882 5 1 0 3.909278 1.739639 0.919426 6 8 0 1.846207 0.291716 0.109365 7 6 0 0.978616 -0.770200 0.132347 8 6 0 -0.355466 -0.372734 0.490718 9 6 0 -1.294254 -0.084264 -0.368633 10 7 0 -2.664459 0.232338 0.236226 11 6 0 -3.106067 1.627674 -0.035200 12 1 0 -2.336349 2.301366 0.333905 13 1 0 -3.215863 1.754109 -1.111149 14 1 0 -4.057862 1.823650 0.458811 15 6 0 -3.695615 -0.778892 -0.127289 16 1 0 -3.328141 -1.756037 0.177157 17 1 0 -4.638520 -0.549749 0.369633 18 1 0 -3.833188 -0.761481 -1.207312 19 1 0 -2.432478 0.135854 1.231998 20 1 0 -1.351793 -0.029367 -1.455905 21 8 0 1.351957 -1.915046 -0.055771 22 1 0 3.551483 -0.743206 0.667907 23 1 0 3.338750 -0.539773 -1.067800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0093360 0.5061355 0.4456060 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12312 -19.05986 -14.43883 -10.25372 -10.24822 Alpha occ. eigenvalues -- -10.24716 -10.19780 -10.19074 -10.14783 -10.12506 Alpha occ. eigenvalues -- -1.05753 -1.02043 -0.97017 -0.77478 -0.77360 Alpha occ. eigenvalues -- -0.74789 -0.70080 -0.64155 -0.60300 -0.56867 Alpha occ. eigenvalues -- -0.53255 -0.52156 -0.49643 -0.46804 -0.46235 Alpha occ. eigenvalues -- -0.46010 -0.43754 -0.43310 -0.42922 -0.41759 Alpha occ. eigenvalues -- -0.38890 -0.38064 -0.37042 -0.33561 -0.32211 Alpha occ. eigenvalues -- -0.26816 -0.26530 -0.23430 -0.19103 Alpha virt. eigenvalues -- -0.02545 -0.00389 0.00359 0.01466 0.02117 Alpha virt. eigenvalues -- 0.02322 0.02800 0.04667 0.04909 0.05158 Alpha virt. eigenvalues -- 0.05336 0.05773 0.06082 0.06323 0.07775 Alpha virt. eigenvalues -- 0.08475 0.08863 0.09405 0.09967 0.10664 Alpha virt. eigenvalues -- 0.10999 0.11726 0.12581 0.13208 0.13422 Alpha virt. eigenvalues -- 0.13846 0.14623 0.15180 0.15930 0.16548 Alpha virt. eigenvalues -- 0.16804 0.17556 0.17866 0.18065 0.18915 Alpha virt. eigenvalues -- 0.19547 0.20644 0.20935 0.21590 0.22432 Alpha virt. eigenvalues -- 0.22618 0.23027 0.23627 0.24334 0.24810 Alpha virt. eigenvalues -- 0.25017 0.25502 0.26106 0.26968 0.27965 Alpha virt. eigenvalues -- 0.28783 0.29804 0.31251 0.32295 0.33468 Alpha virt. eigenvalues -- 0.34920 0.35356 0.37147 0.37634 0.38102 Alpha virt. eigenvalues -- 0.39384 0.40580 0.41532 0.43054 0.43602 Alpha virt. eigenvalues -- 0.44309 0.44739 0.45093 0.45358 0.47416 Alpha virt. eigenvalues -- 0.48990 0.49205 0.51455 0.53428 0.54211 Alpha virt. eigenvalues -- 0.55207 0.55573 0.56292 0.56947 0.57900 Alpha virt. eigenvalues -- 0.58408 0.59583 0.60122 0.60992 0.62097 Alpha virt. eigenvalues -- 0.62966 0.63150 0.64087 0.64965 0.65432 Alpha virt. eigenvalues -- 0.67109 0.67513 0.67829 0.68916 0.70233 Alpha virt. eigenvalues -- 0.70798 0.70979 0.71617 0.73021 0.73908 Alpha virt. eigenvalues -- 0.76560 0.78788 0.80572 0.81557 0.82574 Alpha virt. eigenvalues -- 0.83564 0.84717 0.87984 0.88330 0.90124 Alpha virt. eigenvalues -- 0.92046 0.92737 0.93627 0.94293 0.95621 Alpha virt. eigenvalues -- 0.96880 0.97826 1.01181 1.02278 1.05762 Alpha virt. eigenvalues -- 1.07305 1.07906 1.09461 1.10049 1.10869 Alpha virt. eigenvalues -- 1.12136 1.13163 1.16924 1.17863 1.18477 Alpha virt. eigenvalues -- 1.20171 1.21596 1.21961 1.23143 1.24842 Alpha virt. eigenvalues -- 1.25185 1.26672 1.28512 1.30968 1.31936 Alpha virt. eigenvalues -- 1.33444 1.36181 1.38461 1.41623 1.41845 Alpha virt. eigenvalues -- 1.44495 1.46141 1.47247 1.48477 1.50991 Alpha virt. eigenvalues -- 1.51922 1.55658 1.57998 1.59049 1.60173 Alpha virt. eigenvalues -- 1.63997 1.65936 1.68061 1.69215 1.72870 Alpha virt. eigenvalues -- 1.73398 1.74156 1.75738 1.77283 1.79042 Alpha virt. eigenvalues -- 1.80399 1.81038 1.81668 1.84569 1.86103 Alpha virt. eigenvalues -- 1.86887 1.90845 1.93233 1.98660 2.03214 Alpha virt. eigenvalues -- 2.03924 2.05575 2.07787 2.13207 2.14764 Alpha virt. eigenvalues -- 2.15754 2.16114 2.16312 2.19829 2.20835 Alpha virt. eigenvalues -- 2.24184 2.25074 2.28944 2.29048 2.30504 Alpha virt. eigenvalues -- 2.31753 2.32146 2.32403 2.33469 2.35853 Alpha virt. eigenvalues -- 2.38810 2.40258 2.41450 2.42635 2.48781 Alpha virt. eigenvalues -- 2.51172 2.52951 2.55718 2.60563 2.61560 Alpha virt. eigenvalues -- 2.62912 2.66719 2.67794 2.69120 2.69909 Alpha virt. eigenvalues -- 2.71440 2.74011 2.76360 2.79038 2.82412 Alpha virt. eigenvalues -- 2.84097 2.87758 2.88892 2.91739 2.94006 Alpha virt. eigenvalues -- 2.97924 3.07545 3.08439 3.11965 3.15989 Alpha virt. eigenvalues -- 3.19723 3.20463 3.21630 3.21829 3.23598 Alpha virt. eigenvalues -- 3.26636 3.27675 3.28515 3.29551 3.31308 Alpha virt. eigenvalues -- 3.32765 3.33624 3.38914 3.40821 3.40953 Alpha virt. eigenvalues -- 3.41975 3.42595 3.43385 3.45910 3.46420 Alpha virt. eigenvalues -- 3.49828 3.52685 3.54662 3.55280 3.57512 Alpha virt. eigenvalues -- 3.57990 3.60323 3.60966 3.65147 3.66987 Alpha virt. eigenvalues -- 3.68912 3.71295 3.72972 3.76030 3.82453 Alpha virt. eigenvalues -- 3.83877 3.87811 3.97003 4.04055 4.08110 Alpha virt. eigenvalues -- 4.15557 4.18568 4.20127 4.20799 4.22892 Alpha virt. eigenvalues -- 4.24652 4.25158 4.34235 4.52190 4.58201 Alpha virt. eigenvalues -- 4.81026 4.81984 4.91851 5.05527 5.13787 Alpha virt. eigenvalues -- 5.16169 5.21490 5.26860 5.30316 5.35302 Alpha virt. eigenvalues -- 5.43150 5.52548 5.76209 6.10596 6.83142 Alpha virt. eigenvalues -- 6.93890 6.99402 7.05328 7.07287 7.16446 Alpha virt. eigenvalues -- 7.26648 7.29397 7.49651 7.53881 23.72985 Alpha virt. eigenvalues -- 23.93393 23.95196 23.97969 24.04461 24.14734 Alpha virt. eigenvalues -- 24.33784 35.49905 50.03800 50.05787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231947 0.031723 -0.060801 -0.027303 -0.035120 0.124507 2 C 0.031723 5.298765 0.422534 0.406851 0.411330 -0.045375 3 H -0.060801 0.422534 0.570457 -0.029624 -0.028809 0.011233 4 H -0.027303 0.406851 -0.029624 0.573639 -0.032598 -0.002226 5 H -0.035120 0.411330 -0.028809 -0.032598 0.568440 -0.001787 6 O 0.124507 -0.045375 0.011233 -0.002226 -0.001787 8.304444 7 C -0.153412 0.105597 0.003812 -0.008725 0.001619 0.367660 8 C -0.062449 -0.045743 0.000606 0.005317 -0.001912 -0.116293 9 C -0.002436 -0.012055 -0.000023 0.000584 0.000484 -0.095251 10 N 0.002146 -0.000787 -0.000000 0.000013 0.000003 -0.005173 11 C -0.000704 -0.000462 -0.000002 0.000014 0.000021 0.001554 12 H 0.000053 -0.000043 -0.000000 0.000000 -0.000000 0.000153 13 H -0.000034 0.000022 -0.000000 -0.000000 0.000000 -0.000023 14 H 0.000023 -0.000009 0.000000 -0.000000 -0.000000 -0.000024 15 C 0.002088 -0.000622 -0.000000 0.000007 -0.000004 0.000402 16 H -0.000060 -0.000009 -0.000000 0.000000 -0.000000 0.000041 17 H -0.000027 0.000002 0.000000 -0.000000 -0.000000 0.000003 18 H 0.000075 0.000002 -0.000000 -0.000000 0.000000 -0.000013 19 H 0.000371 0.000020 -0.000000 0.000000 -0.000001 0.000220 20 H 0.000360 -0.000187 -0.000000 0.000008 -0.000002 0.003939 21 O -0.056311 0.022463 0.000568 -0.000268 -0.000272 -0.084256 22 H 0.431898 -0.043423 -0.003629 0.007432 -0.007601 -0.038042 23 H 0.423479 -0.047014 -0.003369 -0.008015 0.007712 -0.041957 7 8 9 10 11 12 1 C -0.153412 -0.062449 -0.002436 0.002146 -0.000704 0.000053 2 C 0.105597 -0.045743 -0.012055 -0.000787 -0.000462 -0.000043 3 H 0.003812 0.000606 -0.000023 -0.000000 -0.000002 -0.000000 4 H -0.008725 0.005317 0.000584 0.000013 0.000014 0.000000 5 H 0.001619 -0.001912 0.000484 0.000003 0.000021 -0.000000 6 O 0.367660 -0.116293 -0.095251 -0.005173 0.001554 0.000153 7 C 6.468369 -0.923058 -0.159215 0.057934 -0.055421 -0.002969 8 C -0.923058 7.700082 -0.561207 -0.455278 0.075476 0.018673 9 C -0.159215 -0.561207 6.822883 0.434079 -0.198105 -0.019556 10 N 0.057934 -0.455278 0.434079 6.463017 0.225247 -0.035919 11 C -0.055421 0.075476 -0.198105 0.225247 5.072521 0.419348 12 H -0.002969 0.018673 -0.019556 -0.035919 0.419348 0.486681 13 H 0.000842 0.022560 -0.053604 -0.005747 0.421033 -0.021762 14 H 0.000082 -0.016696 0.047547 -0.030276 0.378853 -0.021389 15 C -0.025854 0.093438 -0.263833 0.230446 -0.094118 0.008921 16 H -0.007033 0.023123 -0.020579 -0.036571 0.009254 -0.000213 17 H -0.001322 -0.016405 0.051692 -0.030954 -0.004591 0.000146 18 H 0.004585 0.017059 -0.053042 -0.004570 -0.007002 -0.000113 19 H 0.023388 0.171413 -0.157492 0.301344 -0.021895 -0.001576 20 H -0.014072 0.139825 0.260184 -0.077632 0.004062 0.000523 21 O 0.411375 0.031527 -0.058466 -0.002575 -0.000039 0.000014 22 H -0.017407 0.020524 -0.002108 0.000012 0.000010 0.000000 23 H 0.003611 0.001563 0.004966 -0.000008 0.000035 -0.000001 13 14 15 16 17 18 1 C -0.000034 0.000023 0.002088 -0.000060 -0.000027 0.000075 2 C 0.000022 -0.000009 -0.000622 -0.000009 0.000002 0.000002 3 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 -0.000000 0.000007 0.000000 -0.000000 -0.000000 5 H 0.000000 -0.000000 -0.000004 -0.000000 -0.000000 0.000000 6 O -0.000023 -0.000024 0.000402 0.000041 0.000003 -0.000013 7 C 0.000842 0.000082 -0.025854 -0.007033 -0.001322 0.004585 8 C 0.022560 -0.016696 0.093438 0.023123 -0.016405 0.017059 9 C -0.053604 0.047547 -0.263833 -0.020579 0.051692 -0.053042 10 N -0.005747 -0.030276 0.230446 -0.036571 -0.030954 -0.004570 11 C 0.421033 0.378853 -0.094118 0.009254 -0.004591 -0.007002 12 H -0.021762 -0.021389 0.008921 -0.000213 0.000146 -0.000113 13 H 0.506217 -0.028506 -0.006260 -0.000124 -0.000719 0.002723 14 H -0.028506 0.544464 -0.004246 0.000158 0.002506 -0.000645 15 C -0.006260 -0.004246 5.084540 0.420122 0.376434 0.421875 16 H -0.000124 0.000158 0.420122 0.481418 -0.021256 -0.020936 17 H -0.000719 0.002506 0.376434 -0.021256 0.546419 -0.028807 18 H 0.002723 -0.000645 0.421875 -0.020936 -0.028807 0.505584 19 H 0.005495 -0.006118 -0.019544 -0.001410 -0.006212 0.005335 20 H 0.002152 -0.000633 0.004348 0.000550 -0.000614 0.002063 21 O -0.000017 0.000004 0.003238 0.000295 -0.000020 -0.000018 22 H 0.000000 -0.000000 0.000033 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000062 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C 0.000371 0.000360 -0.056311 0.431898 0.423479 2 C 0.000020 -0.000187 0.022463 -0.043423 -0.047014 3 H -0.000000 -0.000000 0.000568 -0.003629 -0.003369 4 H 0.000000 0.000008 -0.000268 0.007432 -0.008015 5 H -0.000001 -0.000002 -0.000272 -0.007601 0.007712 6 O 0.000220 0.003939 -0.084256 -0.038042 -0.041957 7 C 0.023388 -0.014072 0.411375 -0.017407 0.003611 8 C 0.171413 0.139825 0.031527 0.020524 0.001563 9 C -0.157492 0.260184 -0.058466 -0.002108 0.004966 10 N 0.301344 -0.077632 -0.002575 0.000012 -0.000008 11 C -0.021895 0.004062 -0.000039 0.000010 0.000035 12 H -0.001576 0.000523 0.000014 0.000000 -0.000001 13 H 0.005495 0.002152 -0.000017 0.000000 0.000000 14 H -0.006118 -0.000633 0.000004 -0.000000 -0.000000 15 C -0.019544 0.004348 0.003238 0.000033 -0.000062 16 H -0.001410 0.000550 0.000295 0.000000 -0.000000 17 H -0.006212 -0.000614 -0.000020 0.000000 -0.000000 18 H 0.005335 0.002063 -0.000018 -0.000000 0.000000 19 H 0.433531 0.009836 0.000078 0.000002 -0.000004 20 H 0.009836 0.575963 0.003770 0.000009 -0.000070 21 O 0.000078 0.003770 8.197342 -0.000463 -0.001385 22 H 0.000002 0.000009 -0.000463 0.579477 -0.046698 23 H -0.000004 -0.000070 -0.001385 -0.046698 0.591866 Mulliken charges: 1 1 C 0.149987 2 C -0.503581 3 H 0.117049 4 H 0.114894 5 H 0.118497 6 O -0.383738 7 C -0.080384 8 C -0.122144 9 C 0.034554 10 N -0.028755 11 C -0.225090 12 H 0.169029 13 H 0.155750 14 H 0.134904 15 C -0.231349 16 H 0.173231 17 H 0.133726 18 H 0.155845 19 H 0.263218 20 H 0.085619 21 O -0.466584 22 H 0.119973 23 H 0.115350 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385310 2 C -0.153141 6 O -0.383738 7 C -0.080384 8 C -0.122144 9 C 0.120173 10 N 0.234463 11 C 0.234592 15 C 0.231454 21 O -0.466584 Electronic spatial extent (au): = 2531.3817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7416 Y= 3.7995 Z= -1.0297 Tot= 8.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3359 YY= -68.4676 ZZ= -62.0698 XY= 0.6649 XZ= -0.5700 YZ= 0.0938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2885 YY= -13.8432 ZZ= -7.4454 XY= 0.6649 XZ= -0.5700 YZ= 0.0938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.0126 YYY= 20.9769 ZZZ= -6.5151 XYY= -23.6618 XXY= 7.6980 XXZ= 3.9135 XZZ= -4.3605 YZZ= 1.0183 YYZ= 0.5909 XYZ= -2.0140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2412.4761 YYYY= -508.8451 ZZZZ= -133.1732 XXXY= -24.9149 XXXZ= -20.4266 YYYX= 1.1153 YYYZ= -0.1777 ZZZX= 4.0900 ZZZY= 2.9923 XXYY= -533.0412 XXZZ= -466.7784 YYZZ= -101.9232 XXYZ= 2.6085 YYXZ= 1.1790 ZZXY= -6.7352 N-N= 5.214350601329D+02 E-N=-2.162835471139D+03 KE= 4.778728221900D+02 B after Tr= -0.073241 0.882592 -0.110244 Rot= 0.946789 -0.224887 -0.029175 -0.228398 Ang= -37.55 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 N,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 H,11,B12,10,A11,9,D10,0 H,11,B13,10,A12,9,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,15,B16,10,A15,11,D14,0 H,15,B17,10,A16,11,D15,0 H,10,B18,11,A17,12,D16,0 H,9,B19,10,A18,11,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51511952 B2=1.09295593 B3=1.0920813 B4=1.09184122 B5=1.43882471 B6=1.37146205 B7=1.43742226 B8=1.30499942 B9=1.53086711 B10=1.48850642 B11=1.08745776 B12=1.08890163 B13=1.09012302 B14=1.48929943 B15=1.08744545 B16=1.09018681 B17=1.08888802 B18=1.0269786 B19=1.09017657 B20=1.21878784 B21=1.09216514 B22=1.09235957 A1=109.91958268 A2=110.99572061 A3=110.95394181 A4=107.60285854 A5=115.64877469 A6=112.16027971 A7=124.37503295 A8=115.43041491 A9=112.79046102 A10=107.9897938 A11=108.59874116 A12=110.17683715 A13=112.74154961 A14=107.92789086 A15=110.17354007 A16=108.58536546 A17=109.38367353 A18=109.65782901 A19=125.62785527 A20=111.72857825 A21=111.64520022 D1=119.76258852 D2=-119.81112194 D3=179.99732644 D4=-178.19394438 D5=173.74043753 D6=94.49590193 D7=176.43500008 D8=116.72109041 D9=-55.95238143 D10=62.77881019 D11=-176.91803857 D12=175.26327729 D13=-175.38723663 D14=-54.40855663 D15=65.92898372 D16=53.53034655 D17=-64.40741177 D18=-89.78369035 D19=60.27275673 D20=-60.015172 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H13O2N 1,4-conjugate add ition zwitterion\\0,1\C,-0.3347217326,-0.2216974269,0.0025171259\C,0.0 809274547,1.127574717,0.5523239923\H,0.9433045173,1.0106297023,1.21352 16407\H,0.3575543651,1.8102783034,-0.2539234435\H,-0.7304744434,1.5833 093647,1.1233320031\O,-1.4687707758,-0.0105319087,-0.8574587128\C,-2.0 072407049,-1.1404423881,-1.4180482143\C,-3.2165958925,-0.8622945779,-2 .1434974463\C,-3.2695731777,-0.632499353,-3.4270125564\N,-4.6750792334 ,-0.4435054608,-4.0035436744\C,-4.8880242701,0.9166097375,-4.569575834 7\H,-4.6704362511,1.6427319347,-3.7898538367\H,-4.2001359537,1.0580644 556,-5.4017458807\H,-5.9156476007,1.0223491842,-4.9176816456\C,-5.0526 789822,-1.5275612267,-4.9523609971\H,-4.9454692566,-2.4778592878,-4.43 46957704\H,-6.0786830726,-1.3881115507,-5.2935012542\H,-4.3730595819,- 1.4969245807,-5.8025703731\H,-5.223056592,-0.5432450306,-3.140723944\H ,-2.5321494438,-0.5577673245,-4.2264538077\O,-1.5297174686,-2.24612653 06,-1.2312918553\H,-0.6146868377,-0.9141735182,0.7993364883\H,0.470416 1362,-0.689437321,-0.5686411956\\Version=ES64L-G16RevC.01\State=1-A\HF =-479.8275462\RMSD=6.131e-09\RMSF=8.754e-06\Dipole=-1.9252033,1.24815, -2.5320028\Quadrupole=5.0349098,-10.0335319,4.9986221,1.8828749,10.559 3817,1.848719\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 2 hours 35 minutes 10.9 seconds. Elapsed time: 0 days 0 hours 9 minutes 49.8 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 08:41:32 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" ------------------------------------------ C7H13O2N 1,4-conjugate addition zwitterion ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.3347217326,-0.2216974269,0.0025171259 C,0,0.0809274547,1.127574717,0.5523239923 H,0,0.9433045173,1.0106297023,1.2135216407 H,0,0.3575543651,1.8102783034,-0.2539234435 H,0,-0.7304744434,1.5833093647,1.1233320031 O,0,-1.4687707758,-0.0105319087,-0.8574587128 C,0,-2.0072407049,-1.1404423881,-1.4180482143 C,0,-3.2165958925,-0.8622945779,-2.1434974463 C,0,-3.2695731777,-0.632499353,-3.4270125564 N,0,-4.6750792334,-0.4435054608,-4.0035436744 C,0,-4.8880242701,0.9166097375,-4.5695758347 H,0,-4.6704362511,1.6427319347,-3.7898538367 H,0,-4.2001359537,1.0580644556,-5.4017458807 H,0,-5.9156476007,1.0223491842,-4.9176816456 C,0,-5.0526789822,-1.5275612267,-4.9523609971 H,0,-4.9454692566,-2.4778592878,-4.4346957704 H,0,-6.0786830726,-1.3881115507,-5.2935012542 H,0,-4.3730595819,-1.4969245807,-5.8025703731 H,0,-5.223056592,-0.5432450306,-3.140723944 H,0,-2.5321494438,-0.5577673245,-4.2264538077 O,0,-1.5297174686,-2.2461265306,-1.2312918553 H,0,-0.6146868377,-0.9141735182,0.7993364883 H,0,0.4704161362,-0.689437321,-0.5686411956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4388 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.093 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3715 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4374 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2188 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.305 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5309 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4885 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4893 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.027 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0874 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.6029 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.7286 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.6452 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.0914 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.3456 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.3927 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9196 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.9957 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.9539 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2793 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3396 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2646 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.6488 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.1603 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 122.0698 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 125.6279 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 124.375 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 115.4304 calculate D2E/DX2 analytically ! ! A19 A(8,9,20) 134.8984 calculate D2E/DX2 analytically ! ! A20 A(10,9,20) 109.6578 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 112.7905 calculate D2E/DX2 analytically ! ! A22 A(9,10,15) 112.5102 calculate D2E/DX2 analytically ! ! A23 A(9,10,19) 99.2935 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 112.7415 calculate D2E/DX2 analytically ! ! A25 A(11,10,19) 109.3837 calculate D2E/DX2 analytically ! ! A26 A(15,10,19) 109.2248 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 107.9898 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 108.5987 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 110.1768 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 109.5616 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 110.6594 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 109.808 calculate D2E/DX2 analytically ! ! A33 A(10,15,16) 107.9279 calculate D2E/DX2 analytically ! ! A34 A(10,15,17) 110.1735 calculate D2E/DX2 analytically ! ! A35 A(10,15,18) 108.5854 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 110.7032 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 109.5572 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 109.8445 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9973 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.2401 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.1862 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.2728 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.9647 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -59.5384 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.0152 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 59.7474 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) -179.8263 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -178.1939 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -56.807 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 60.3714 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 173.7404 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) -2.1549 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 94.4959 calculate D2E/DX2 analytically ! ! D16 D(21,7,8,9) -89.7837 calculate D2E/DX2 analytically ! ! D17 D(7,8,9,10) 176.435 calculate D2E/DX2 analytically ! ! D18 D(7,8,9,20) -2.0647 calculate D2E/DX2 analytically ! ! D19 D(8,9,10,11) 116.7211 calculate D2E/DX2 analytically ! ! D20 D(8,9,10,15) -114.3748 calculate D2E/DX2 analytically ! ! D21 D(8,9,10,19) 1.0285 calculate D2E/DX2 analytically ! ! D22 D(20,9,10,11) -64.4074 calculate D2E/DX2 analytically ! ! D23 D(20,9,10,15) 64.4967 calculate D2E/DX2 analytically ! ! D24 D(20,9,10,19) 179.9 calculate D2E/DX2 analytically ! ! D25 D(9,10,11,12) -55.9524 calculate D2E/DX2 analytically ! ! D26 D(9,10,11,13) 62.7788 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,14) -176.918 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,12) 175.2633 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,13) -66.0055 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,14) 54.2976 calculate D2E/DX2 analytically ! ! D31 D(19,10,11,12) 53.5303 calculate D2E/DX2 analytically ! ! D32 D(19,10,11,13) 172.2615 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,14) -67.4353 calculate D2E/DX2 analytically ! ! D34 D(9,10,15,16) 55.6832 calculate D2E/DX2 analytically ! ! D35 D(9,10,15,17) 176.6619 calculate D2E/DX2 analytically ! ! D36 D(9,10,15,18) -63.0005 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,16) -175.3872 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,17) -54.4086 calculate D2E/DX2 analytically ! ! D39 D(11,10,15,18) 65.929 calculate D2E/DX2 analytically ! ! D40 D(19,10,15,16) -53.5645 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,17) 67.4142 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,18) -172.2482 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334722 -0.221697 0.002517 2 6 0 0.080927 1.127575 0.552324 3 1 0 0.943305 1.010630 1.213522 4 1 0 0.357554 1.810278 -0.253923 5 1 0 -0.730474 1.583309 1.123332 6 8 0 -1.468771 -0.010532 -0.857459 7 6 0 -2.007241 -1.140442 -1.418048 8 6 0 -3.216596 -0.862295 -2.143497 9 6 0 -3.269573 -0.632499 -3.427013 10 7 0 -4.675079 -0.443505 -4.003544 11 6 0 -4.888024 0.916610 -4.569576 12 1 0 -4.670436 1.642732 -3.789854 13 1 0 -4.200136 1.058064 -5.401746 14 1 0 -5.915648 1.022349 -4.917682 15 6 0 -5.052679 -1.527561 -4.952361 16 1 0 -4.945469 -2.477859 -4.434696 17 1 0 -6.078683 -1.388112 -5.293501 18 1 0 -4.373060 -1.496925 -5.802570 19 1 0 -5.223057 -0.543245 -3.140724 20 1 0 -2.532149 -0.557767 -4.226454 21 8 0 -1.529717 -2.246127 -1.231292 22 1 0 -0.614687 -0.914174 0.799336 23 1 0 0.470416 -0.689437 -0.568641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 H 2.149073 1.092956 0.000000 4 H 2.161928 1.092081 1.770857 0.000000 5 H 2.161226 1.091841 1.771336 1.769789 0.000000 6 O 1.438825 2.384185 3.339137 2.648597 2.647441 7 C 2.378953 3.658786 4.500887 3.956538 3.937965 8 C 3.649787 4.701137 5.664115 4.846410 4.778489 9 C 4.532525 5.491706 6.479411 5.402935 5.662373 10 N 5.910704 6.770807 7.803750 6.668328 6.778845 11 C 6.552278 7.139247 8.213249 6.851248 7.080883 12 H 6.054469 6.457194 7.546350 6.149111 6.298113 13 H 6.766482 7.333709 8.379677 6.916534 7.408851 14 H 7.543391 8.117324 9.199838 7.856496 7.980886 15 C 6.965287 7.981555 8.967293 7.904879 8.079172 16 H 6.785139 7.945702 8.874096 7.999315 8.071614 17 H 7.899457 8.856814 9.869327 8.777938 8.866139 18 H 7.185640 8.192111 9.152983 8.006484 8.409780 19 H 5.820582 6.675514 7.707009 6.709390 6.548870 20 H 4.777638 5.701339 6.643191 5.453350 6.037421 21 O 2.654922 4.142140 4.764390 4.579461 4.565920 22 H 1.092165 2.171090 2.510728 3.078514 2.521071 23 H 1.092360 2.170207 2.507978 2.521976 3.077383 6 7 8 9 10 6 O 0.000000 7 C 1.371462 0.000000 8 C 2.331156 1.437422 0.000000 9 C 3.198803 2.426402 1.304999 0.000000 10 N 4.512841 3.779930 2.400485 1.530867 0.000000 11 C 5.131345 4.739462 3.441516 2.514871 1.488506 12 H 4.645738 4.523730 3.331561 2.696433 2.097158 13 H 5.408586 5.050947 3.907853 2.761073 2.106004 14 H 6.109580 5.674570 4.304981 3.458660 2.126826 15 C 5.649248 4.681444 3.421037 2.511432 1.489299 16 H 5.565228 4.418375 3.293728 2.688756 2.097045 17 H 6.544272 5.626466 4.288421 3.456274 2.127528 18 H 5.924389 4.994819 3.889599 2.758294 2.106515 19 H 4.426256 3.696719 2.263214 1.976367 1.026979 20 H 3.574964 2.915850 2.213574 1.090177 2.157520 21 O 2.267454 1.218788 2.364882 3.232968 4.563784 22 H 2.071472 2.628155 3.928472 4.998979 6.306820 23 H 2.074795 2.657759 4.012993 4.707552 6.191539 11 12 13 14 15 11 C 0.000000 12 H 1.087458 0.000000 13 H 1.088902 1.777980 0.000000 14 H 1.090123 1.790928 1.782856 0.000000 15 C 2.479437 3.398278 2.759391 2.692204 0.000000 16 H 3.397633 4.179801 3.740784 3.664148 1.087445 17 H 2.693228 3.664714 3.086168 2.445024 1.090187 18 H 2.758734 3.741244 2.592013 3.083723 1.088888 19 H 2.070034 2.346328 2.953435 2.467457 2.068801 20 H 2.800298 3.099207 2.602768 3.797713 2.796518 21 O 5.694319 5.615476 5.953276 6.596119 5.174355 22 H 7.102000 6.636832 7.429575 8.033343 7.290682 23 H 6.877481 6.499507 6.944546 7.913670 7.100988 16 17 18 19 20 16 H 0.000000 17 H 1.791444 0.000000 18 H 1.777911 1.783296 0.000000 19 H 2.343960 2.465836 2.952529 0.000000 20 H 3.090992 3.795519 2.599059 2.901724 0.000000 21 O 4.688588 6.158800 5.435300 4.492938 3.581399 22 H 6.971075 8.197716 7.619064 6.074433 5.390942 23 H 6.890330 8.105748 7.176720 6.249209 4.734166 21 22 23 21 O 0.000000 22 H 2.595155 0.000000 23 H 2.619718 1.760488 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] 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 3.230252 -0.039306 -0.102911 2 6 0 4.023203 1.250667 -0.050132 3 1 0 5.084469 1.042106 -0.207519 4 1 0 3.692094 1.945484 -0.824882 5 1 0 3.909278 1.739639 0.919426 6 8 0 1.846207 0.291716 0.109365 7 6 0 0.978616 -0.770200 0.132347 8 6 0 -0.355466 -0.372734 0.490718 9 6 0 -1.294254 -0.084264 -0.368633 10 7 0 -2.664459 0.232338 0.236226 11 6 0 -3.106067 1.627674 -0.035200 12 1 0 -2.336349 2.301366 0.333905 13 1 0 -3.215863 1.754109 -1.111149 14 1 0 -4.057862 1.823650 0.458811 15 6 0 -3.695615 -0.778892 -0.127289 16 1 0 -3.328141 -1.756037 0.177157 17 1 0 -4.638520 -0.549749 0.369633 18 1 0 -3.833188 -0.761481 -1.207312 19 1 0 -2.432478 0.135854 1.231998 20 1 0 -1.351793 -0.029367 -1.455905 21 8 0 1.351957 -1.915046 -0.055771 22 1 0 3.551483 -0.743206 0.667907 23 1 0 3.338750 -0.539773 -1.067800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0093360 0.5061355 0.4456060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4350601329 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. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385310/Gau-325428.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.827546172 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.11775300D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988247. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.18D+02 3.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 2.28D+01 6.73D-01. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 3.24D-01 6.08D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 1.20D-03 3.69D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 2.94D-06 1.70D-04. 53 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 4.25D-09 6.15D-06. 13 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 7.84D-12 3.49D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 1.31D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 114.12 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12312 -19.05986 -14.43883 -10.25372 -10.24822 Alpha occ. eigenvalues -- -10.24716 -10.19780 -10.19074 -10.14783 -10.12506 Alpha occ. eigenvalues -- -1.05753 -1.02043 -0.97017 -0.77478 -0.77360 Alpha occ. eigenvalues -- -0.74789 -0.70080 -0.64155 -0.60300 -0.56867 Alpha occ. eigenvalues -- -0.53255 -0.52156 -0.49643 -0.46804 -0.46235 Alpha occ. eigenvalues -- -0.46010 -0.43754 -0.43310 -0.42922 -0.41759 Alpha occ. eigenvalues -- -0.38890 -0.38064 -0.37042 -0.33561 -0.32211 Alpha occ. eigenvalues -- -0.26816 -0.26530 -0.23429 -0.19103 Alpha virt. eigenvalues -- -0.02545 -0.00389 0.00359 0.01466 0.02117 Alpha virt. eigenvalues -- 0.02322 0.02800 0.04667 0.04909 0.05158 Alpha virt. eigenvalues -- 0.05336 0.05773 0.06082 0.06323 0.07775 Alpha virt. eigenvalues -- 0.08475 0.08863 0.09405 0.09967 0.10664 Alpha virt. eigenvalues -- 0.10999 0.11726 0.12581 0.13208 0.13422 Alpha virt. eigenvalues -- 0.13846 0.14623 0.15180 0.15930 0.16548 Alpha virt. eigenvalues -- 0.16804 0.17556 0.17866 0.18065 0.18915 Alpha virt. eigenvalues -- 0.19547 0.20644 0.20935 0.21590 0.22432 Alpha virt. eigenvalues -- 0.22618 0.23027 0.23627 0.24334 0.24810 Alpha virt. eigenvalues -- 0.25017 0.25502 0.26106 0.26968 0.27965 Alpha virt. eigenvalues -- 0.28783 0.29804 0.31251 0.32295 0.33468 Alpha virt. eigenvalues -- 0.34920 0.35356 0.37147 0.37634 0.38102 Alpha virt. eigenvalues -- 0.39384 0.40580 0.41532 0.43054 0.43602 Alpha virt. eigenvalues -- 0.44309 0.44739 0.45093 0.45358 0.47416 Alpha virt. eigenvalues -- 0.48990 0.49205 0.51455 0.53428 0.54211 Alpha virt. eigenvalues -- 0.55207 0.55573 0.56292 0.56947 0.57900 Alpha virt. eigenvalues -- 0.58408 0.59583 0.60122 0.60992 0.62097 Alpha virt. eigenvalues -- 0.62966 0.63150 0.64087 0.64965 0.65432 Alpha virt. eigenvalues -- 0.67109 0.67513 0.67829 0.68916 0.70233 Alpha virt. eigenvalues -- 0.70798 0.70979 0.71617 0.73021 0.73908 Alpha virt. eigenvalues -- 0.76560 0.78788 0.80572 0.81557 0.82574 Alpha virt. eigenvalues -- 0.83564 0.84717 0.87984 0.88330 0.90124 Alpha virt. eigenvalues -- 0.92046 0.92737 0.93627 0.94293 0.95621 Alpha virt. eigenvalues -- 0.96880 0.97826 1.01181 1.02278 1.05762 Alpha virt. eigenvalues -- 1.07305 1.07906 1.09461 1.10049 1.10869 Alpha virt. eigenvalues -- 1.12136 1.13163 1.16924 1.17863 1.18477 Alpha virt. eigenvalues -- 1.20171 1.21596 1.21961 1.23143 1.24842 Alpha virt. eigenvalues -- 1.25185 1.26672 1.28512 1.30968 1.31936 Alpha virt. eigenvalues -- 1.33444 1.36181 1.38461 1.41623 1.41845 Alpha virt. eigenvalues -- 1.44495 1.46141 1.47247 1.48477 1.50991 Alpha virt. eigenvalues -- 1.51922 1.55658 1.57998 1.59049 1.60173 Alpha virt. eigenvalues -- 1.63997 1.65936 1.68061 1.69215 1.72870 Alpha virt. eigenvalues -- 1.73398 1.74156 1.75738 1.77283 1.79042 Alpha virt. eigenvalues -- 1.80399 1.81038 1.81668 1.84569 1.86103 Alpha virt. eigenvalues -- 1.86887 1.90845 1.93233 1.98660 2.03214 Alpha virt. eigenvalues -- 2.03924 2.05575 2.07787 2.13207 2.14764 Alpha virt. eigenvalues -- 2.15754 2.16114 2.16312 2.19829 2.20835 Alpha virt. eigenvalues -- 2.24184 2.25074 2.28944 2.29048 2.30504 Alpha virt. eigenvalues -- 2.31753 2.32146 2.32403 2.33469 2.35853 Alpha virt. eigenvalues -- 2.38810 2.40258 2.41450 2.42635 2.48781 Alpha virt. eigenvalues -- 2.51172 2.52951 2.55718 2.60563 2.61560 Alpha virt. eigenvalues -- 2.62912 2.66719 2.67794 2.69120 2.69909 Alpha virt. eigenvalues -- 2.71440 2.74011 2.76360 2.79038 2.82412 Alpha virt. eigenvalues -- 2.84097 2.87758 2.88892 2.91739 2.94006 Alpha virt. eigenvalues -- 2.97923 3.07545 3.08439 3.11965 3.15989 Alpha virt. eigenvalues -- 3.19723 3.20463 3.21630 3.21829 3.23598 Alpha virt. eigenvalues -- 3.26636 3.27675 3.28515 3.29551 3.31308 Alpha virt. eigenvalues -- 3.32765 3.33624 3.38914 3.40821 3.40953 Alpha virt. eigenvalues -- 3.41975 3.42595 3.43385 3.45910 3.46420 Alpha virt. eigenvalues -- 3.49828 3.52685 3.54662 3.55280 3.57512 Alpha virt. eigenvalues -- 3.57990 3.60323 3.60966 3.65147 3.66987 Alpha virt. eigenvalues -- 3.68912 3.71295 3.72972 3.76030 3.82453 Alpha virt. eigenvalues -- 3.83877 3.87811 3.97003 4.04055 4.08110 Alpha virt. eigenvalues -- 4.15557 4.18568 4.20127 4.20799 4.22892 Alpha virt. eigenvalues -- 4.24652 4.25158 4.34235 4.52190 4.58201 Alpha virt. eigenvalues -- 4.81026 4.81984 4.91851 5.05527 5.13787 Alpha virt. eigenvalues -- 5.16169 5.21490 5.26860 5.30316 5.35302 Alpha virt. eigenvalues -- 5.43150 5.52548 5.76209 6.10596 6.83142 Alpha virt. eigenvalues -- 6.93891 6.99402 7.05328 7.07287 7.16446 Alpha virt. eigenvalues -- 7.26648 7.29397 7.49651 7.53881 23.72985 Alpha virt. eigenvalues -- 23.93393 23.95196 23.97969 24.04461 24.14734 Alpha virt. eigenvalues -- 24.33784 35.49905 50.03800 50.05787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231947 0.031723 -0.060801 -0.027303 -0.035120 0.124508 2 C 0.031723 5.298765 0.422534 0.406851 0.411330 -0.045375 3 H -0.060801 0.422534 0.570457 -0.029624 -0.028809 0.011233 4 H -0.027303 0.406851 -0.029624 0.573639 -0.032598 -0.002226 5 H -0.035120 0.411330 -0.028809 -0.032598 0.568440 -0.001787 6 O 0.124508 -0.045375 0.011233 -0.002226 -0.001787 8.304445 7 C -0.153412 0.105597 0.003812 -0.008725 0.001619 0.367660 8 C -0.062449 -0.045743 0.000606 0.005317 -0.001912 -0.116293 9 C -0.002436 -0.012055 -0.000023 0.000584 0.000484 -0.095251 10 N 0.002146 -0.000787 -0.000000 0.000013 0.000003 -0.005173 11 C -0.000704 -0.000462 -0.000002 0.000014 0.000021 0.001554 12 H 0.000053 -0.000043 -0.000000 0.000000 -0.000000 0.000153 13 H -0.000034 0.000022 -0.000000 -0.000000 0.000000 -0.000023 14 H 0.000023 -0.000009 0.000000 -0.000000 -0.000000 -0.000024 15 C 0.002088 -0.000622 -0.000000 0.000007 -0.000004 0.000402 16 H -0.000060 -0.000009 -0.000000 0.000000 -0.000000 0.000041 17 H -0.000027 0.000002 0.000000 -0.000000 -0.000000 0.000003 18 H 0.000075 0.000002 -0.000000 -0.000000 0.000000 -0.000013 19 H 0.000371 0.000020 -0.000000 0.000000 -0.000001 0.000220 20 H 0.000360 -0.000187 -0.000000 0.000008 -0.000002 0.003939 21 O -0.056311 0.022463 0.000568 -0.000268 -0.000272 -0.084256 22 H 0.431898 -0.043423 -0.003629 0.007432 -0.007601 -0.038042 23 H 0.423479 -0.047014 -0.003369 -0.008015 0.007712 -0.041957 7 8 9 10 11 12 1 C -0.153412 -0.062449 -0.002436 0.002146 -0.000704 0.000053 2 C 0.105597 -0.045743 -0.012055 -0.000787 -0.000462 -0.000043 3 H 0.003812 0.000606 -0.000023 -0.000000 -0.000002 -0.000000 4 H -0.008725 0.005317 0.000584 0.000013 0.000014 0.000000 5 H 0.001619 -0.001912 0.000484 0.000003 0.000021 -0.000000 6 O 0.367660 -0.116293 -0.095251 -0.005173 0.001554 0.000153 7 C 6.468370 -0.923058 -0.159215 0.057934 -0.055421 -0.002969 8 C -0.923058 7.700082 -0.561207 -0.455277 0.075476 0.018673 9 C -0.159215 -0.561207 6.822882 0.434079 -0.198105 -0.019556 10 N 0.057934 -0.455277 0.434079 6.463017 0.225247 -0.035919 11 C -0.055421 0.075476 -0.198105 0.225247 5.072521 0.419348 12 H -0.002969 0.018673 -0.019556 -0.035919 0.419348 0.486681 13 H 0.000842 0.022560 -0.053604 -0.005747 0.421033 -0.021762 14 H 0.000082 -0.016696 0.047546 -0.030276 0.378853 -0.021389 15 C -0.025854 0.093438 -0.263833 0.230446 -0.094118 0.008921 16 H -0.007033 0.023123 -0.020579 -0.036571 0.009254 -0.000213 17 H -0.001322 -0.016405 0.051692 -0.030954 -0.004591 0.000146 18 H 0.004585 0.017059 -0.053042 -0.004570 -0.007002 -0.000113 19 H 0.023388 0.171413 -0.157492 0.301344 -0.021895 -0.001576 20 H -0.014072 0.139825 0.260184 -0.077632 0.004062 0.000523 21 O 0.411375 0.031527 -0.058466 -0.002575 -0.000039 0.000014 22 H -0.017407 0.020524 -0.002108 0.000012 0.000010 0.000000 23 H 0.003611 0.001563 0.004966 -0.000008 0.000035 -0.000001 13 14 15 16 17 18 1 C -0.000034 0.000023 0.002088 -0.000060 -0.000027 0.000075 2 C 0.000022 -0.000009 -0.000622 -0.000009 0.000002 0.000002 3 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 -0.000000 0.000007 0.000000 -0.000000 -0.000000 5 H 0.000000 -0.000000 -0.000004 -0.000000 -0.000000 0.000000 6 O -0.000023 -0.000024 0.000402 0.000041 0.000003 -0.000013 7 C 0.000842 0.000082 -0.025854 -0.007033 -0.001322 0.004585 8 C 0.022560 -0.016696 0.093438 0.023123 -0.016405 0.017059 9 C -0.053604 0.047546 -0.263833 -0.020579 0.051692 -0.053042 10 N -0.005747 -0.030276 0.230446 -0.036571 -0.030954 -0.004570 11 C 0.421033 0.378853 -0.094118 0.009254 -0.004591 -0.007002 12 H -0.021762 -0.021389 0.008921 -0.000213 0.000146 -0.000113 13 H 0.506217 -0.028506 -0.006260 -0.000124 -0.000719 0.002723 14 H -0.028506 0.544464 -0.004246 0.000158 0.002506 -0.000645 15 C -0.006260 -0.004246 5.084540 0.420122 0.376434 0.421875 16 H -0.000124 0.000158 0.420122 0.481418 -0.021256 -0.020936 17 H -0.000719 0.002506 0.376434 -0.021256 0.546419 -0.028807 18 H 0.002723 -0.000645 0.421875 -0.020936 -0.028807 0.505584 19 H 0.005495 -0.006118 -0.019544 -0.001410 -0.006212 0.005335 20 H 0.002152 -0.000633 0.004348 0.000550 -0.000614 0.002063 21 O -0.000017 0.000004 0.003238 0.000295 -0.000020 -0.000018 22 H 0.000000 -0.000000 0.000033 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000062 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C 0.000371 0.000360 -0.056311 0.431898 0.423479 2 C 0.000020 -0.000187 0.022463 -0.043423 -0.047014 3 H -0.000000 -0.000000 0.000568 -0.003629 -0.003369 4 H 0.000000 0.000008 -0.000268 0.007432 -0.008015 5 H -0.000001 -0.000002 -0.000272 -0.007601 0.007712 6 O 0.000220 0.003939 -0.084256 -0.038042 -0.041957 7 C 0.023388 -0.014072 0.411375 -0.017407 0.003611 8 C 0.171413 0.139825 0.031527 0.020524 0.001563 9 C -0.157492 0.260184 -0.058466 -0.002108 0.004966 10 N 0.301344 -0.077632 -0.002575 0.000012 -0.000008 11 C -0.021895 0.004062 -0.000039 0.000010 0.000035 12 H -0.001576 0.000523 0.000014 0.000000 -0.000001 13 H 0.005495 0.002152 -0.000017 0.000000 0.000000 14 H -0.006118 -0.000633 0.000004 -0.000000 -0.000000 15 C -0.019544 0.004348 0.003238 0.000033 -0.000062 16 H -0.001410 0.000550 0.000295 0.000000 -0.000000 17 H -0.006212 -0.000614 -0.000020 0.000000 -0.000000 18 H 0.005335 0.002063 -0.000018 -0.000000 0.000000 19 H 0.433531 0.009836 0.000078 0.000002 -0.000004 20 H 0.009836 0.575963 0.003770 0.000009 -0.000070 21 O 0.000078 0.003770 8.197341 -0.000463 -0.001385 22 H 0.000002 0.000009 -0.000463 0.579477 -0.046698 23 H -0.000004 -0.000070 -0.001385 -0.046698 0.591866 Mulliken charges: 1 1 C 0.149987 2 C -0.503581 3 H 0.117049 4 H 0.114894 5 H 0.118497 6 O -0.383739 7 C -0.080385 8 C -0.122144 9 C 0.034554 10 N -0.028755 11 C -0.225090 12 H 0.169029 13 H 0.155750 14 H 0.134904 15 C -0.231349 16 H 0.173231 17 H 0.133726 18 H 0.155845 19 H 0.263218 20 H 0.085619 21 O -0.466583 22 H 0.119973 23 H 0.115350 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385310 2 C -0.153141 6 O -0.383739 7 C -0.080385 8 C -0.122144 9 C 0.120173 10 N 0.234463 11 C 0.234592 15 C 0.231453 21 O -0.466583 APT charges: 1 1 C 0.579015 2 C 0.046850 3 H -0.025830 4 H -0.013448 5 H -0.010996 6 O -1.015420 7 C 1.558328 8 C -0.708022 9 C 0.289267 10 N -0.329158 11 C 0.182002 12 H 0.043823 13 H 0.030018 14 H -0.008688 15 C 0.182195 16 H 0.047374 17 H -0.011038 18 H 0.030149 19 H 0.190204 20 H -0.031661 21 O -0.916569 22 H -0.052845 23 H -0.055550 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.470620 2 C -0.003424 6 O -1.015420 7 C 1.558328 8 C -0.708022 9 C 0.257606 10 N -0.138954 11 C 0.247155 15 C 0.248681 21 O -0.916569 Electronic spatial extent (au): = 2531.3816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7416 Y= 3.7995 Z= -1.0297 Tot= 8.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3359 YY= -68.4676 ZZ= -62.0698 XY= 0.6649 XZ= -0.5701 YZ= 0.0938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2886 YY= -13.8432 ZZ= -7.4454 XY= 0.6649 XZ= -0.5701 YZ= 0.0938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.0126 YYY= 20.9769 ZZZ= -6.5151 XYY= -23.6617 XXY= 7.6980 XXZ= 3.9135 XZZ= -4.3605 YZZ= 1.0183 YYZ= 0.5909 XYZ= -2.0140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2412.4758 YYYY= -508.8450 ZZZZ= -133.1732 XXXY= -24.9149 XXXZ= -20.4266 YYYX= 1.1152 YYYZ= -0.1777 ZZZX= 4.0900 ZZZY= 2.9923 XXYY= -533.0412 XXZZ= -466.7784 YYZZ= -101.9232 XXYZ= 2.6085 YYXZ= 1.1790 ZZXY= -6.7352 N-N= 5.214350601329D+02 E-N=-2.162835467766D+03 KE= 4.778728189512D+02 Exact polarizability: 152.779 -5.613 100.146 -0.394 0.359 89.442 Approx polarizability: 178.938 -14.749 146.104 2.729 0.956 138.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4636 -3.7061 -2.3859 -0.0007 -0.0006 0.0007 Low frequencies --- 36.4554 59.0320 76.2412 Diagonal vibrational polarizability: 39.0953655 66.6280632 52.6523754 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 -- 36.4553 59.0312 76.2409 Red. masses -- 2.7978 3.1812 2.9682 Frc consts -- 0.0022 0.0065 0.0102 IR Inten -- 1.7351 1.1483 7.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.04 -0.07 0.13 0.01 0.02 0.19 2 6 0.09 -0.08 0.18 0.07 -0.08 -0.18 -0.11 0.10 -0.01 3 1 0.08 -0.12 0.17 0.06 -0.14 -0.18 -0.07 0.17 0.12 4 1 0.15 0.06 0.28 0.06 -0.24 -0.31 -0.10 -0.09 -0.19 5 1 0.09 -0.22 0.25 0.13 0.14 -0.28 -0.24 0.30 -0.13 6 8 0.03 0.02 -0.03 0.05 0.00 0.16 -0.02 -0.05 0.05 7 6 -0.00 0.05 -0.06 -0.01 0.06 0.02 0.01 -0.08 -0.07 8 6 0.01 0.08 -0.04 -0.01 0.07 0.02 -0.00 -0.10 -0.08 9 6 -0.02 0.04 -0.02 0.02 0.13 0.01 -0.01 -0.03 -0.05 10 7 -0.01 0.03 0.02 -0.02 0.00 -0.01 0.03 0.05 0.01 11 6 -0.11 -0.03 -0.14 -0.15 -0.03 0.02 0.06 0.04 -0.08 12 1 -0.14 0.07 -0.27 -0.23 0.03 0.05 0.11 0.05 -0.20 13 1 -0.19 -0.17 -0.14 -0.15 -0.02 0.02 -0.02 -0.05 -0.08 14 1 -0.10 -0.03 -0.10 -0.18 -0.14 0.01 0.10 0.11 -0.02 15 6 0.04 -0.08 0.20 0.09 -0.09 -0.05 -0.02 0.05 0.17 16 1 0.12 -0.02 0.31 0.18 -0.06 -0.07 -0.03 0.07 0.23 17 1 0.05 -0.08 0.22 0.05 -0.19 -0.07 0.02 0.12 0.21 18 1 -0.02 -0.23 0.20 0.11 -0.08 -0.06 -0.09 -0.05 0.17 19 1 0.05 0.16 0.01 -0.04 -0.01 -0.00 0.10 0.12 0.00 20 1 -0.06 -0.01 -0.02 0.04 0.20 0.02 -0.03 0.03 -0.04 21 8 -0.04 0.04 -0.09 -0.07 0.05 -0.10 0.04 -0.05 -0.15 22 1 -0.04 -0.16 -0.14 0.07 0.08 0.26 0.03 0.20 0.35 23 1 0.02 0.11 -0.11 -0.04 -0.27 0.23 0.11 -0.16 0.30 4 5 6 A A A Frequencies -- 82.4429 118.8573 162.1814 Red. masses -- 2.9595 3.7478 2.7884 Frc consts -- 0.0119 0.0312 0.0432 IR Inten -- 4.9200 4.8530 0.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.13 -0.03 -0.01 -0.03 -0.01 -0.01 0.04 2 6 -0.08 0.04 -0.04 -0.12 0.05 0.04 0.01 -0.02 0.03 3 1 -0.11 0.11 -0.33 -0.09 0.13 0.14 0.04 -0.08 0.37 4 1 -0.28 0.19 0.18 -0.09 0.02 0.00 0.25 -0.15 -0.19 5 1 0.13 -0.16 0.08 -0.25 0.04 0.02 -0.26 0.16 -0.09 6 8 -0.02 -0.04 0.19 -0.06 -0.07 -0.14 -0.04 0.03 -0.17 7 6 -0.01 -0.05 0.07 -0.01 -0.10 -0.00 -0.02 0.03 -0.02 8 6 -0.01 -0.07 0.15 -0.00 -0.10 0.01 0.02 0.01 0.20 9 6 0.06 0.01 0.10 0.08 0.22 0.02 0.02 -0.04 0.18 10 7 0.03 0.04 -0.01 0.05 0.11 0.01 -0.01 -0.02 0.06 11 6 0.04 0.02 -0.14 -0.14 0.05 0.02 0.07 -0.02 -0.06 12 1 0.02 0.05 -0.14 -0.24 0.16 0.03 0.00 -0.02 0.08 13 1 0.12 -0.07 -0.16 -0.17 0.04 0.03 0.31 -0.05 -0.09 14 1 0.01 0.05 -0.23 -0.16 -0.10 0.03 -0.03 0.01 -0.28 15 6 0.06 0.01 -0.01 0.21 -0.04 -0.02 0.03 -0.01 -0.06 16 1 0.04 0.03 0.09 0.35 0.02 -0.01 -0.06 -0.00 0.08 17 1 0.02 0.05 -0.11 0.16 -0.18 -0.06 -0.06 0.05 -0.25 18 1 0.15 -0.08 -0.02 0.25 -0.06 -0.03 0.23 -0.08 -0.08 19 1 -0.05 0.10 0.02 0.05 0.10 0.01 -0.14 0.02 0.09 20 1 0.14 0.05 0.09 0.15 0.46 0.03 0.08 -0.09 0.17 21 8 -0.02 -0.02 -0.11 0.02 -0.11 0.10 -0.05 0.04 -0.12 22 1 0.12 -0.11 -0.33 -0.05 0.01 0.00 -0.14 0.07 0.17 23 1 -0.23 0.22 -0.25 0.08 -0.00 -0.02 0.12 -0.11 0.11 7 8 9 A A A Frequencies -- 215.9890 232.1508 242.2398 Red. masses -- 1.0370 4.2427 1.2813 Frc consts -- 0.0285 0.1347 0.0443 IR Inten -- 0.0661 6.7393 2.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.14 0.03 0.01 0.06 -0.00 0.02 2 6 -0.01 0.01 0.00 0.12 -0.14 -0.03 0.01 0.03 -0.00 3 1 -0.01 0.03 -0.00 0.07 -0.43 -0.02 -0.01 0.10 -0.19 4 1 -0.02 0.01 0.01 0.32 -0.08 -0.07 -0.16 0.07 0.11 5 1 -0.01 0.00 0.00 0.26 -0.06 -0.05 0.15 -0.05 0.06 6 8 0.01 -0.01 -0.00 -0.13 0.13 0.02 0.04 -0.03 -0.01 7 6 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.02 -0.02 -0.03 8 6 0.00 0.01 -0.00 -0.06 -0.25 -0.02 0.02 0.01 -0.06 9 6 0.00 0.01 -0.00 -0.01 0.04 0.02 -0.03 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.04 0.02 0.02 -0.05 0.01 0.04 11 6 0.01 -0.00 -0.03 -0.04 0.01 -0.04 -0.04 0.01 0.01 12 1 -0.17 0.01 0.32 -0.13 0.05 0.09 -0.21 0.03 0.31 13 1 0.42 0.09 -0.06 0.14 0.01 -0.06 0.31 0.09 -0.02 14 1 -0.19 -0.10 -0.37 -0.13 -0.02 -0.20 -0.22 -0.08 -0.30 15 6 -0.01 -0.00 0.03 -0.05 0.03 0.03 -0.04 0.01 0.00 16 1 0.17 -0.04 -0.31 -0.06 0.03 0.05 -0.20 0.05 0.33 17 1 0.12 -0.21 0.36 -0.05 0.05 0.01 -0.16 0.20 -0.31 18 1 -0.32 0.26 0.07 -0.03 0.01 0.02 0.26 -0.23 -0.04 19 1 0.01 0.01 -0.00 -0.06 0.03 0.02 -0.08 0.02 0.04 20 1 -0.00 -0.00 -0.00 0.05 0.39 0.03 -0.10 0.01 0.01 21 8 -0.01 -0.01 0.00 0.28 0.07 -0.00 0.02 -0.03 0.01 22 1 0.01 0.00 -0.00 -0.22 -0.01 0.01 0.07 0.02 0.03 23 1 0.01 0.00 -0.00 -0.21 -0.00 0.02 0.08 -0.01 0.03 10 11 12 A A A Frequencies -- 260.2553 267.1173 371.3932 Red. masses -- 1.3593 2.3373 3.5128 Frc consts -- 0.0542 0.0983 0.2855 IR Inten -- 0.4684 7.1205 15.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.09 -0.10 -0.00 -0.01 0.04 0.19 0.01 2 6 0.01 0.02 -0.00 -0.05 -0.05 -0.00 0.25 0.12 -0.02 3 1 0.08 -0.01 0.55 -0.04 -0.11 0.15 0.19 -0.18 -0.05 4 1 0.39 -0.11 -0.29 0.09 -0.07 -0.08 0.44 0.19 -0.04 5 1 -0.46 0.20 -0.15 -0.14 0.01 -0.04 0.44 0.18 -0.03 6 8 0.04 -0.03 0.08 -0.07 0.04 0.05 -0.03 -0.02 -0.01 7 6 0.02 -0.02 0.02 -0.05 0.04 0.00 -0.06 -0.07 0.01 8 6 0.01 -0.00 -0.02 -0.04 0.04 -0.07 -0.07 -0.11 0.00 9 6 -0.01 0.00 -0.00 -0.01 0.00 -0.11 -0.02 0.06 -0.01 10 7 -0.03 0.01 0.00 0.07 -0.02 -0.05 -0.02 -0.02 -0.02 11 6 -0.05 0.00 -0.00 0.14 0.02 0.07 0.06 0.00 -0.01 12 1 -0.09 0.02 0.05 0.09 -0.07 0.35 0.13 -0.07 -0.02 13 1 0.00 0.01 -0.01 0.39 0.21 0.06 0.07 0.02 -0.00 14 1 -0.08 -0.03 -0.05 0.05 -0.03 -0.11 0.09 0.08 0.00 15 6 -0.04 0.02 -0.00 0.12 -0.09 0.06 -0.02 -0.05 0.02 16 1 -0.09 0.02 0.05 0.11 -0.01 0.35 0.01 -0.03 0.04 17 1 -0.05 0.07 -0.05 0.05 0.01 -0.12 -0.01 -0.05 0.04 18 1 0.00 -0.01 -0.01 0.26 -0.37 0.04 -0.04 -0.09 0.02 19 1 -0.03 0.01 0.01 0.18 -0.04 -0.07 -0.02 -0.04 -0.02 20 1 -0.03 0.01 -0.00 -0.00 -0.03 -0.12 0.07 0.31 0.00 21 8 0.02 -0.02 0.01 -0.06 0.04 0.02 -0.19 -0.12 0.02 22 1 0.11 -0.07 -0.20 -0.10 -0.04 -0.05 0.08 0.20 0.00 23 1 -0.05 0.12 -0.16 -0.16 0.02 -0.03 0.09 0.20 0.01 13 14 15 A A A Frequencies -- 384.7861 402.2503 452.6298 Red. masses -- 2.4577 2.2946 2.8124 Frc consts -- 0.2144 0.2188 0.3395 IR Inten -- 9.8306 1.9877 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.07 -0.03 -0.01 2 6 -0.01 -0.00 -0.00 -0.06 -0.01 0.01 0.01 0.01 0.00 3 1 -0.00 0.02 0.02 -0.03 0.15 0.02 0.03 0.10 0.00 4 1 -0.01 -0.01 -0.01 -0.16 -0.05 0.02 -0.04 -0.00 0.01 5 1 -0.04 -0.00 -0.01 -0.17 -0.05 0.01 -0.04 -0.01 0.01 6 8 0.01 -0.01 0.04 0.06 0.00 -0.02 0.04 -0.03 -0.03 7 6 -0.01 0.00 -0.06 0.01 0.07 0.01 0.01 -0.01 0.03 8 6 -0.00 0.02 -0.13 -0.02 -0.05 -0.00 -0.05 -0.03 0.10 9 6 -0.15 0.03 0.07 0.04 0.19 0.00 -0.01 -0.04 0.02 10 7 -0.10 0.02 0.17 -0.03 -0.09 -0.01 -0.15 0.06 -0.15 11 6 0.10 0.04 -0.05 0.10 -0.07 -0.03 0.00 0.20 0.04 12 1 0.26 -0.04 -0.23 0.20 -0.16 -0.08 0.15 -0.03 0.15 13 1 0.11 -0.17 -0.07 0.12 -0.10 -0.03 -0.02 0.46 0.07 14 1 0.16 0.34 -0.06 0.13 0.09 -0.03 0.08 0.27 0.15 15 6 0.08 -0.08 -0.06 -0.12 -0.05 0.03 -0.04 -0.16 0.02 16 1 0.28 -0.06 -0.24 -0.21 -0.06 0.09 0.24 -0.02 0.13 17 1 -0.01 -0.38 -0.10 -0.08 0.08 0.06 -0.03 -0.33 0.12 18 1 0.19 0.11 -0.07 -0.16 -0.10 0.03 -0.17 -0.37 0.03 19 1 -0.19 0.05 0.19 -0.04 -0.13 -0.01 -0.19 0.08 -0.14 20 1 -0.35 0.05 0.07 0.17 0.71 0.02 0.09 -0.10 0.02 21 8 0.03 -0.01 0.03 -0.02 0.06 0.02 0.08 0.02 -0.03 22 1 0.03 -0.03 -0.03 0.04 -0.07 -0.02 0.07 -0.02 0.00 23 1 -0.02 0.01 -0.02 0.04 -0.07 -0.02 0.09 -0.03 -0.01 16 17 18 A A A Frequencies -- 556.1837 670.3552 746.2860 Red. masses -- 5.9554 7.1652 5.6202 Frc consts -- 1.0854 1.8971 1.8442 IR Inten -- 14.1499 9.8527 71.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.10 0.04 -0.11 0.04 0.02 0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.00 -0.09 -0.08 0.00 0.01 0.02 -0.00 3 1 -0.08 -0.34 -0.03 -0.08 -0.05 0.01 0.02 -0.00 0.03 4 1 0.18 0.04 -0.03 -0.12 -0.09 0.01 0.07 0.09 0.04 5 1 0.18 0.04 -0.01 -0.12 -0.09 0.00 0.00 -0.06 0.04 6 8 -0.12 -0.07 0.02 0.05 0.24 0.02 -0.04 -0.05 -0.10 7 6 0.06 -0.15 -0.03 0.20 0.07 -0.00 0.04 -0.04 0.47 8 6 0.21 0.36 -0.01 0.33 -0.18 -0.17 -0.06 0.02 -0.04 9 6 0.14 0.23 0.05 0.26 -0.18 0.02 0.16 -0.00 -0.26 10 7 -0.08 -0.05 -0.02 -0.09 0.03 0.06 -0.13 0.02 0.16 11 6 0.04 -0.01 0.00 -0.06 0.14 -0.00 -0.01 -0.01 0.02 12 1 0.16 -0.15 -0.01 -0.03 0.12 -0.01 0.06 -0.02 -0.10 13 1 0.07 0.02 0.00 -0.05 0.13 -0.01 0.14 -0.24 -0.03 14 1 0.08 0.16 0.01 -0.06 0.22 -0.01 -0.04 0.29 -0.16 15 6 -0.14 -0.10 -0.01 -0.07 -0.06 -0.00 -0.01 0.01 0.02 16 1 -0.17 -0.10 0.05 0.03 -0.03 -0.03 0.05 -0.01 -0.10 17 1 -0.09 -0.02 0.05 -0.13 -0.22 -0.05 -0.17 -0.22 -0.18 18 1 -0.22 -0.16 0.00 -0.02 -0.06 -0.01 0.21 0.15 -0.01 19 1 -0.17 -0.06 -0.01 -0.25 0.09 0.07 0.20 -0.05 0.06 20 1 -0.01 -0.27 0.03 0.19 0.28 0.05 -0.12 -0.11 -0.24 21 8 0.13 -0.16 -0.04 -0.24 -0.09 0.03 0.01 0.05 -0.14 22 1 -0.15 0.09 0.02 -0.21 0.00 0.03 -0.01 0.12 0.09 23 1 -0.15 0.09 0.04 -0.20 -0.01 0.03 0.10 -0.14 0.05 19 20 21 A A A Frequencies -- 777.2421 810.1529 832.7024 Red. masses -- 1.6763 1.1354 4.4834 Frc consts -- 0.5966 0.4391 1.8316 IR Inten -- 42.0267 6.5858 63.8613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.01 -0.01 0.07 0.01 -0.00 0.02 2 6 -0.01 0.00 0.00 0.01 -0.00 0.04 0.01 -0.03 0.02 3 1 -0.04 -0.12 -0.01 -0.03 0.01 -0.18 0.03 0.15 -0.07 4 1 0.07 0.03 -0.01 -0.19 -0.36 -0.21 -0.20 -0.23 -0.07 5 1 0.07 0.02 0.00 0.17 0.42 -0.16 -0.04 0.13 -0.07 6 8 -0.00 -0.07 -0.01 -0.01 -0.02 -0.02 0.02 0.14 -0.06 7 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.09 -0.08 0.31 8 6 0.02 0.13 0.01 -0.01 -0.00 0.01 0.05 0.02 -0.14 9 6 -0.06 -0.17 -0.01 0.04 -0.01 -0.03 -0.25 0.05 0.17 10 7 0.00 0.00 -0.00 -0.02 0.00 0.02 0.09 -0.02 -0.12 11 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.02 12 1 -0.03 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.10 13 1 -0.03 0.03 0.00 0.02 -0.03 -0.00 -0.10 0.18 0.02 14 1 -0.01 -0.03 0.01 -0.01 0.04 -0.02 0.07 -0.29 0.15 15 6 0.02 0.01 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.02 16 1 0.05 0.02 -0.01 0.00 -0.00 -0.01 0.00 0.04 0.10 17 1 0.00 -0.02 -0.00 -0.03 -0.03 -0.03 0.19 0.22 0.17 18 1 0.04 0.01 0.00 0.03 0.02 -0.00 -0.17 -0.12 0.01 19 1 0.01 0.00 -0.00 0.03 -0.01 0.01 -0.19 0.05 -0.05 20 1 0.22 0.93 0.03 0.02 -0.01 -0.03 -0.24 0.08 0.15 21 8 0.03 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.09 -0.09 22 1 0.01 0.03 0.00 -0.09 -0.41 -0.27 -0.14 -0.19 -0.09 23 1 0.01 0.02 0.01 0.05 0.47 -0.18 0.01 0.16 -0.07 22 23 24 A A A Frequencies -- 874.0790 889.7165 953.4411 Red. masses -- 2.8874 3.1718 4.0988 Frc consts -- 1.2997 1.4793 2.1953 IR Inten -- 16.1789 15.8167 20.7510 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 -0.03 -0.01 0.02 0.16 0.02 2 6 0.12 0.00 -0.01 0.04 0.02 -0.00 -0.17 -0.14 0.01 3 1 0.25 0.65 0.05 0.08 0.19 0.01 -0.26 -0.55 -0.04 4 1 -0.28 -0.10 0.06 -0.06 -0.01 0.02 0.02 -0.12 -0.05 5 1 -0.29 -0.08 -0.02 -0.06 0.00 -0.01 0.03 -0.12 0.02 6 8 -0.09 0.19 0.04 -0.04 0.02 0.00 0.21 0.16 -0.01 7 6 -0.05 -0.11 -0.07 -0.04 -0.02 0.03 0.06 -0.08 -0.04 8 6 -0.04 0.10 0.08 -0.01 0.02 -0.00 -0.16 0.04 0.15 9 6 0.03 -0.04 -0.07 -0.04 0.00 -0.01 -0.08 0.03 -0.10 10 7 -0.06 0.02 0.01 0.23 -0.05 0.09 0.01 -0.00 0.02 11 6 0.00 -0.05 0.02 -0.02 0.23 -0.02 -0.00 0.02 0.01 12 1 0.05 -0.09 -0.01 -0.19 0.48 -0.14 0.00 0.05 -0.06 13 1 0.05 -0.08 0.01 -0.06 -0.04 -0.05 0.06 -0.12 -0.01 14 1 -0.00 0.08 -0.04 -0.09 0.03 -0.09 -0.03 0.09 -0.08 15 6 0.02 0.03 0.02 -0.13 -0.20 -0.04 -0.02 -0.02 0.01 16 1 0.07 0.05 -0.00 -0.38 -0.33 -0.17 -0.02 -0.04 -0.06 17 1 -0.04 -0.06 -0.04 -0.10 0.02 -0.09 -0.07 -0.06 -0.08 18 1 0.07 0.03 0.01 -0.03 0.06 -0.05 0.10 0.08 -0.01 19 1 0.06 -0.02 -0.02 0.35 -0.09 0.08 0.33 -0.08 -0.04 20 1 0.11 0.21 -0.06 0.05 0.03 -0.01 0.01 0.01 -0.11 21 8 0.03 -0.12 -0.01 0.01 -0.00 -0.01 0.02 -0.14 -0.02 22 1 -0.13 -0.14 0.01 -0.03 -0.05 -0.00 0.16 0.21 0.01 23 1 -0.13 -0.14 -0.01 -0.02 -0.04 -0.00 0.17 0.21 -0.00 25 26 27 A A A Frequencies -- 1006.9159 1052.2343 1056.6990 Red. masses -- 2.1526 1.1676 3.7972 Frc consts -- 1.2859 0.7617 2.4982 IR Inten -- 7.4861 1.0452 63.4163 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 0.34 0.10 -0.03 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.14 -0.00 3 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.15 -0.35 -0.02 4 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.18 -0.06 5 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.20 0.03 6 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.23 0.02 0.03 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 0.01 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 -0.06 9 6 0.00 -0.01 0.00 0.00 0.01 -0.00 0.05 -0.02 0.03 10 7 0.04 0.19 0.01 0.01 0.03 0.00 0.01 0.00 0.01 11 6 0.12 -0.11 0.04 0.01 -0.04 -0.07 0.00 -0.00 -0.01 12 1 -0.20 0.31 -0.05 0.04 -0.23 0.22 -0.01 -0.02 0.03 13 1 -0.10 -0.24 0.05 -0.10 0.45 0.00 -0.03 0.07 0.00 14 1 0.03 -0.48 0.02 0.12 -0.17 0.21 0.02 -0.04 0.04 15 6 -0.16 -0.04 -0.05 -0.03 -0.04 0.07 0.00 -0.01 -0.01 16 1 0.33 0.18 0.07 -0.14 -0.17 -0.23 -0.03 -0.01 0.01 17 1 -0.25 -0.41 -0.05 -0.19 -0.08 -0.22 0.03 0.04 0.03 18 1 -0.02 -0.25 -0.07 0.29 0.36 0.03 -0.04 -0.01 0.00 19 1 0.02 0.13 0.01 0.10 0.41 0.02 -0.15 0.06 0.04 20 1 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.02 0.04 21 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 22 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.45 0.22 0.00 23 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.43 0.23 -0.07 28 29 30 A A A Frequencies -- 1130.1321 1152.3150 1166.0243 Red. masses -- 2.1837 1.9000 1.8583 Frc consts -- 1.6433 1.4865 1.4886 IR Inten -- 28.3746 395.4817 1.1807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.21 0.04 0.05 -0.03 -0.00 -0.00 0.01 0.00 2 6 0.09 -0.16 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.00 3 1 0.20 0.46 0.04 -0.02 -0.05 0.00 0.01 0.02 0.00 4 1 -0.44 -0.25 0.10 0.07 0.04 -0.02 -0.02 -0.01 0.00 5 1 -0.46 -0.26 -0.04 0.06 0.01 0.01 -0.02 -0.01 -0.00 6 8 0.00 -0.11 -0.01 -0.09 -0.02 0.01 0.00 -0.01 -0.00 7 6 0.06 0.03 -0.00 0.16 0.07 -0.01 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.02 9 6 -0.01 0.01 -0.00 -0.09 0.03 0.05 -0.03 -0.03 0.03 10 7 -0.00 -0.01 -0.01 -0.01 -0.04 -0.08 0.05 0.18 -0.02 11 6 0.00 0.01 -0.00 -0.03 0.01 0.03 -0.08 -0.10 0.07 12 1 -0.01 0.02 -0.00 0.06 -0.03 -0.09 0.23 -0.36 -0.09 13 1 -0.01 0.00 -0.00 0.11 -0.16 -0.01 0.31 -0.17 0.02 14 1 -0.00 -0.02 -0.00 -0.06 0.17 -0.10 -0.04 0.51 -0.10 15 6 -0.00 0.01 0.00 -0.04 0.06 0.06 -0.00 -0.10 -0.05 16 1 0.03 0.02 -0.00 0.23 0.11 -0.10 -0.25 -0.17 -0.00 17 1 -0.02 -0.03 -0.01 -0.23 -0.29 -0.16 0.13 0.28 0.04 18 1 0.02 -0.00 0.00 0.30 0.08 0.01 -0.18 0.06 -0.02 19 1 0.05 -0.03 -0.02 0.58 -0.19 -0.20 0.22 0.19 -0.05 20 1 -0.05 -0.01 -0.00 0.22 -0.08 0.03 0.16 -0.01 0.02 21 8 -0.01 0.03 0.01 -0.02 -0.03 -0.00 -0.00 0.01 0.00 22 1 -0.07 0.18 0.01 -0.05 -0.06 0.00 -0.00 0.01 0.00 23 1 -0.10 0.19 0.05 -0.09 -0.04 -0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1177.1301 1182.8165 1245.4555 Red. masses -- 1.5427 2.4101 1.6576 Frc consts -- 1.2595 1.9866 1.5149 IR Inten -- 3.0479 490.9540 2.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.17 0.04 -0.02 -0.02 -0.01 -0.00 0.00 2 6 -0.02 0.02 -0.12 -0.01 0.02 0.01 0.00 -0.00 -0.00 3 1 0.02 -0.04 0.23 -0.03 -0.04 -0.02 0.00 0.00 0.00 4 1 0.15 0.35 0.13 0.05 -0.00 -0.03 -0.00 0.00 0.00 5 1 -0.10 -0.37 0.08 0.07 0.05 0.01 -0.00 -0.00 -0.00 6 8 -0.01 0.01 -0.05 -0.09 -0.03 0.01 0.01 0.01 -0.00 7 6 0.01 0.00 0.00 0.24 0.10 -0.04 -0.03 -0.01 0.00 8 6 -0.00 0.00 0.01 -0.05 -0.00 0.12 0.00 0.00 0.01 9 6 0.00 -0.00 -0.01 -0.01 -0.00 -0.09 0.01 -0.00 -0.01 10 7 0.00 0.00 0.00 0.01 0.04 0.05 0.12 -0.04 0.08 11 6 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.10 -0.02 -0.07 12 1 -0.00 0.00 0.00 -0.04 0.00 0.06 0.15 -0.41 0.12 13 1 -0.01 0.01 0.00 -0.07 0.14 0.00 0.12 0.35 -0.04 14 1 0.00 -0.01 0.01 0.05 -0.10 0.07 0.08 0.27 0.15 15 6 0.00 -0.00 -0.00 0.03 -0.04 -0.06 -0.08 0.07 -0.06 16 1 -0.02 -0.01 0.01 -0.16 -0.07 0.08 0.32 0.28 0.15 17 1 0.02 0.02 0.01 0.17 0.21 0.11 -0.06 -0.30 0.13 18 1 -0.02 -0.00 -0.00 -0.25 -0.08 -0.02 -0.05 -0.36 -0.07 19 1 -0.02 0.01 0.01 -0.13 0.09 0.08 0.08 -0.03 0.10 20 1 -0.03 0.01 -0.00 -0.71 0.17 -0.07 -0.16 0.04 -0.00 21 8 -0.00 -0.00 -0.00 -0.02 -0.05 -0.00 0.00 0.01 0.00 22 1 0.36 -0.32 -0.23 -0.17 -0.04 0.03 0.02 0.00 -0.00 23 1 -0.42 0.34 -0.06 -0.12 -0.09 0.01 0.02 0.01 -0.00 34 35 36 A A A Frequencies -- 1290.1066 1295.4340 1326.6078 Red. masses -- 1.1033 1.4542 1.2603 Frc consts -- 1.0819 1.4379 1.3068 IR Inten -- 0.4483 32.0605 32.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.02 -0.01 0.00 2 6 -0.01 0.01 -0.08 -0.00 0.00 -0.00 0.01 -0.00 -0.00 3 1 0.01 -0.01 0.11 -0.00 -0.00 0.00 0.01 0.02 0.00 4 1 0.08 0.21 0.07 0.00 0.00 -0.00 -0.01 0.01 0.01 5 1 -0.07 -0.23 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.01 6 8 0.00 -0.00 0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 -0.00 0.00 -0.00 0.03 0.02 -0.00 -0.06 -0.04 -0.00 8 6 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.07 -0.01 0.02 9 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.03 -0.01 0.05 10 7 0.00 -0.00 -0.00 -0.09 0.02 0.11 -0.06 0.01 -0.03 11 6 -0.00 0.00 0.00 0.03 -0.01 -0.07 0.02 -0.01 -0.01 12 1 0.00 0.00 -0.00 -0.09 0.00 0.17 -0.05 0.05 0.01 13 1 0.00 -0.00 0.00 -0.15 0.22 -0.03 -0.07 0.07 -0.00 14 1 -0.00 0.00 -0.00 0.10 -0.18 0.14 0.01 -0.02 -0.02 15 6 -0.00 -0.00 0.00 0.03 -0.01 -0.07 0.02 0.00 -0.01 16 1 0.00 -0.00 -0.00 -0.09 0.03 0.17 -0.07 -0.03 0.00 17 1 -0.00 -0.00 -0.00 0.18 0.11 0.15 0.01 0.01 -0.02 18 1 0.00 0.00 0.00 -0.23 -0.12 -0.04 -0.09 -0.04 -0.00 19 1 -0.00 0.00 -0.00 0.47 -0.11 0.00 0.67 -0.16 -0.19 20 1 -0.02 0.01 0.00 0.59 -0.15 -0.01 -0.61 0.15 0.08 21 8 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.01 22 1 -0.61 -0.23 0.06 -0.05 -0.02 0.00 0.12 0.04 -0.00 23 1 0.62 0.22 -0.04 -0.02 -0.01 0.00 0.11 0.04 -0.01 37 38 39 A A A Frequencies -- 1393.8932 1419.1957 1433.2015 Red. masses -- 1.2944 1.3706 1.1448 Frc consts -- 1.4817 1.6265 1.3855 IR Inten -- 0.4834 6.7086 2.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.07 0.07 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.08 -0.01 -0.10 -0.10 0.00 -0.00 -0.00 -0.00 3 1 0.10 0.40 0.04 0.04 0.50 0.05 0.00 0.00 0.00 4 1 0.17 0.21 0.15 0.41 0.24 0.08 0.00 0.00 0.00 5 1 0.14 0.24 -0.14 0.38 0.27 -0.12 0.00 0.00 -0.00 6 8 -0.03 0.02 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 7 6 0.05 0.01 -0.01 -0.04 -0.01 0.00 -0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 10 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.08 0.00 12 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.26 0.31 -0.10 13 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.10 0.37 0.06 14 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.05 0.39 -0.10 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 -0.01 16 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.37 0.15 0.11 17 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.13 0.35 0.13 18 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.26 0.29 -0.04 19 1 -0.06 0.02 0.02 0.03 -0.01 -0.01 -0.03 -0.12 -0.00 20 1 0.08 -0.02 -0.02 -0.04 0.01 0.02 -0.00 -0.01 -0.00 21 8 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 22 1 0.49 0.23 0.03 -0.32 -0.14 -0.03 -0.00 -0.00 -0.00 23 1 0.48 0.25 -0.09 -0.31 -0.15 0.07 -0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1452.1612 1461.7997 1485.5741 Red. masses -- 1.1987 1.1867 1.0396 Frc consts -- 1.4893 1.4941 1.3518 IR Inten -- 1.1308 2.1964 6.4125 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 -0.02 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.05 3 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.09 0.70 4 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.48 -0.08 0.10 5 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.49 0.07 -0.01 6 8 -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 0.01 0.01 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 9 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 10 7 -0.02 -0.08 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.02 0.01 0.06 0.02 -0.08 0.02 0.00 -0.00 -0.00 12 1 0.08 0.06 -0.16 -0.24 0.31 -0.15 -0.00 -0.00 0.01 13 1 -0.12 0.02 0.07 -0.06 0.38 0.08 -0.01 -0.00 0.00 14 1 -0.16 -0.00 -0.27 0.03 0.37 -0.13 0.00 0.01 -0.00 15 6 -0.01 0.02 -0.06 0.06 0.06 0.03 -0.00 0.00 0.00 16 1 -0.07 0.07 0.16 -0.35 -0.16 -0.18 0.00 -0.00 -0.01 17 1 0.13 -0.11 0.27 -0.15 -0.33 -0.17 0.00 0.00 0.00 18 1 0.10 -0.05 -0.07 -0.24 -0.31 0.05 0.00 -0.01 -0.00 19 1 0.20 0.80 0.03 -0.07 -0.00 0.02 -0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.07 -0.02 0.01 0.00 -0.00 -0.00 21 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.04 0.01 23 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.04 -0.00 43 44 45 A A A Frequencies -- 1489.7873 1494.4835 1498.7733 Red. masses -- 1.0435 1.0482 1.0447 Frc consts -- 1.3646 1.3793 1.3826 IR Inten -- 4.0151 9.8426 3.7520 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 0.01 0.03 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.01 3 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.04 -0.30 -0.04 4 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 0.35 0.42 5 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.30 0.44 -0.27 6 8 -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 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 11 6 -0.03 -0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 12 1 0.08 0.12 -0.42 -0.24 0.18 0.16 -0.00 0.00 -0.00 13 1 0.41 0.23 -0.01 0.24 -0.25 -0.05 0.01 -0.00 -0.00 14 1 0.01 -0.22 0.15 0.20 0.17 0.33 0.00 0.00 0.01 15 6 0.03 -0.02 -0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 16 1 -0.02 0.11 0.43 0.30 0.06 -0.15 -0.01 -0.00 0.00 17 1 -0.11 -0.18 -0.17 -0.09 0.26 -0.32 0.00 -0.01 0.01 18 1 -0.27 0.40 0.03 -0.33 -0.11 0.04 0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.00 0.10 0.41 0.02 0.00 0.00 -0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 21 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.22 -0.22 23 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.09 -0.27 0.15 46 47 48 A A A Frequencies -- 1502.1735 1509.1286 1519.9649 Red. masses -- 1.0388 1.0447 1.0841 Frc consts -- 1.3811 1.4019 1.4757 IR Inten -- 15.1423 22.0727 6.0223 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 0.04 -0.06 -0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 3 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.15 -0.02 4 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.09 0.18 0.21 5 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.13 0.23 -0.14 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 10 7 -0.02 0.01 -0.02 0.02 -0.00 -0.02 0.00 -0.00 -0.00 11 6 -0.02 -0.01 -0.02 0.02 -0.00 -0.02 -0.00 0.00 -0.00 12 1 -0.21 0.21 0.01 -0.18 -0.03 0.45 0.00 -0.00 0.00 13 1 0.40 -0.13 -0.07 -0.28 -0.28 -0.02 0.00 -0.01 -0.00 14 1 0.23 0.05 0.42 0.08 0.32 -0.01 0.00 -0.00 0.00 15 6 -0.01 0.02 -0.02 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 16 1 -0.29 -0.09 0.01 -0.16 0.08 0.45 0.00 0.00 0.01 17 1 0.17 -0.19 0.41 -0.08 -0.32 -0.03 0.00 -0.00 0.00 18 1 0.41 -0.05 -0.06 -0.12 0.38 0.01 0.00 0.01 -0.00 19 1 -0.02 0.00 -0.03 -0.04 0.01 -0.01 0.01 -0.00 -0.00 20 1 -0.03 0.01 -0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 21 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.24 0.36 0.46 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.33 0.45 -0.30 49 50 51 A A A Frequencies -- 1659.7094 1725.7098 3029.0030 Red. masses -- 8.7306 11.1476 1.0347 Frc consts -- 14.1696 19.5599 5.5934 IR Inten -- 125.7351 454.8872 27.5785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 2 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 -0.04 0.00 3 1 0.02 0.05 0.00 0.01 0.04 0.00 0.60 -0.13 -0.09 4 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.18 0.35 -0.41 5 1 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.06 0.23 0.49 6 8 0.02 -0.02 -0.01 0.02 -0.03 -0.00 0.00 -0.00 -0.00 7 6 -0.09 0.42 0.05 -0.36 0.49 0.10 0.00 0.00 -0.00 8 6 -0.37 0.09 -0.23 0.44 -0.14 0.21 -0.00 -0.00 0.00 9 6 0.31 -0.10 0.26 -0.24 0.07 -0.24 0.00 0.00 -0.00 10 7 0.03 0.00 -0.03 -0.04 0.01 0.02 -0.00 0.00 0.00 11 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 12 1 0.05 -0.06 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.02 -0.06 -0.01 -0.02 0.04 0.01 0.00 -0.00 0.00 14 1 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 16 1 0.06 0.02 0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 18 1 0.04 0.04 -0.01 -0.03 -0.03 0.01 0.00 -0.00 0.00 19 1 0.20 -0.06 -0.09 -0.04 0.00 0.02 0.00 -0.00 -0.00 20 1 -0.30 0.05 0.37 0.03 0.00 -0.32 -0.00 -0.00 0.00 21 8 0.10 -0.30 -0.05 0.12 -0.31 -0.05 -0.00 -0.00 0.00 22 1 0.10 0.03 -0.05 0.04 0.04 -0.02 -0.01 0.01 -0.01 23 1 0.12 0.02 0.03 0.03 0.03 0.02 -0.00 0.01 0.03 52 53 54 A A A Frequencies -- 3038.2413 3052.5540 3056.8900 Red. masses -- 1.0575 1.0321 1.0332 Frc consts -- 5.7516 5.6666 5.6882 IR Inten -- 26.8209 7.1347 25.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.08 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 0.02 -0.04 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.01 -0.04 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.02 0.03 -0.00 12 1 0.00 0.00 0.00 0.22 0.19 0.11 -0.25 -0.22 -0.12 13 1 -0.00 0.00 -0.00 -0.03 0.04 -0.36 0.04 -0.04 0.40 14 1 -0.00 0.00 0.00 -0.41 0.08 0.22 0.44 -0.09 -0.23 15 6 0.00 0.00 -0.00 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 16 1 0.00 -0.00 0.00 -0.12 0.31 -0.10 -0.11 0.28 -0.09 17 1 -0.00 0.00 0.00 0.45 -0.12 -0.24 0.39 -0.10 -0.21 18 1 -0.00 0.00 -0.00 0.04 -0.01 0.40 0.04 -0.01 0.36 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 20 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.12 21 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 -0.19 0.41 -0.48 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.06 0.32 0.66 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3068.2208 3077.3706 3091.2303 Red. masses -- 1.1067 1.0912 1.1003 Frc consts -- 6.1382 6.0885 6.1950 IR Inten -- 4.9708 48.3874 35.7463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 2 6 0.01 -0.01 0.04 0.00 0.00 0.00 -0.08 0.05 0.01 3 1 -0.04 0.01 0.02 0.00 -0.00 0.00 0.75 -0.14 -0.11 4 1 -0.10 0.20 -0.23 -0.00 0.01 -0.01 0.13 -0.29 0.34 5 1 0.04 -0.14 -0.27 0.00 -0.01 -0.02 0.03 -0.16 -0.35 6 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.01 0.01 -0.09 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 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 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.06 -0.02 -0.03 -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 1 0.00 -0.00 0.00 -0.02 0.04 -0.01 0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.06 -0.01 -0.03 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 0.01 -0.00 0.04 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.03 0.04 -0.05 0.98 -0.00 0.00 -0.00 21 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.19 -0.43 0.47 0.00 -0.01 0.01 0.04 -0.10 0.11 23 1 -0.05 0.28 0.52 -0.00 0.01 0.02 0.00 -0.02 -0.05 58 59 60 A A A Frequencies -- 3101.5685 3132.3420 3135.2970 Red. masses -- 1.1046 1.1054 1.1053 Frc consts -- 6.2606 6.3899 6.4015 IR Inten -- 46.0134 0.0169 16.3093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 -0.06 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.18 -0.38 0.41 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.08 0.31 0.60 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.04 -0.01 0.05 0.04 0.01 -0.06 12 1 -0.00 -0.00 -0.00 0.09 0.09 0.06 -0.10 -0.09 -0.06 13 1 0.00 0.00 -0.00 -0.06 0.05 -0.48 0.06 -0.05 0.50 14 1 0.00 -0.00 -0.00 0.41 -0.08 -0.21 -0.43 0.08 0.22 15 6 -0.00 0.00 0.00 0.03 -0.02 -0.06 0.03 -0.02 -0.05 16 1 -0.00 0.00 -0.00 -0.05 0.14 -0.06 -0.04 0.12 -0.05 17 1 0.00 -0.00 -0.00 -0.42 0.11 0.22 -0.40 0.10 0.21 18 1 -0.00 0.00 -0.00 0.07 -0.02 0.51 0.07 -0.01 0.48 19 1 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 20 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 21 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.09 -0.20 0.22 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.02 0.14 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3154.8402 3155.4936 3347.1379 Red. masses -- 1.1062 1.1065 1.0769 Frc consts -- 6.4869 6.4912 7.1084 IR Inten -- 1.7226 1.7265 56.2574 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 1 -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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.07 11 6 -0.07 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 -0.00 12 1 0.61 0.53 0.29 -0.06 -0.05 -0.03 0.00 0.00 0.00 13 1 0.03 -0.05 0.45 -0.00 0.01 -0.05 0.01 -0.01 0.03 14 1 0.18 -0.04 -0.11 -0.02 0.01 0.01 -0.01 0.00 0.00 15 6 0.00 -0.01 0.00 0.04 -0.07 0.05 0.00 -0.00 -0.00 16 1 -0.03 0.08 -0.02 -0.29 0.77 -0.24 -0.00 -0.00 0.00 17 1 -0.01 0.00 0.01 -0.18 0.04 0.11 -0.01 0.00 0.00 18 1 -0.00 0.00 -0.04 -0.05 0.00 -0.45 0.01 0.01 0.03 19 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.19 -0.08 0.97 20 1 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 21 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 599.714098 3565.727534 4050.083166 X 0.999963 0.008589 0.000615 Y -0.008589 0.999963 0.000431 Z -0.000612 -0.000437 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14443 0.02429 0.02139 Rotational constants (GHZ): 3.00934 0.50614 0.44561 Zero-point vibrational energy 514644.2 (Joules/Mol) 123.00292 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.45 84.93 109.69 118.62 171.01 (Kelvin) 233.34 310.76 334.01 348.53 374.45 384.32 534.35 553.62 578.75 651.23 800.22 964.49 1073.74 1118.28 1165.63 1198.07 1257.60 1280.10 1371.79 1448.73 1513.93 1520.35 1626.01 1657.92 1677.65 1693.63 1701.81 1791.93 1856.18 1863.84 1908.69 2005.50 2041.91 2062.06 2089.34 2103.20 2137.41 2143.47 2150.23 2156.40 2161.29 2171.30 2186.89 2387.95 2482.91 4358.06 4371.35 4391.94 4398.18 4414.49 4427.65 4447.59 4462.47 4506.74 4510.99 4539.11 4540.05 4815.78 Zero-point correction= 0.196018 (Hartree/Particle) Thermal correction to Energy= 0.208222 Thermal correction to Enthalpy= 0.209166 Thermal correction to Gibbs Free Energy= 0.156715 Sum of electronic and zero-point Energies= -479.631529 Sum of electronic and thermal Energies= -479.619324 Sum of electronic and thermal Enthalpies= -479.618380 Sum of electronic and thermal Free Energies= -479.670831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.661 42.407 110.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.539 Vibrational 128.884 36.445 39.068 Vibration 1 0.594 1.982 5.443 Vibration 2 0.596 1.974 4.489 Vibration 3 0.599 1.965 3.985 Vibration 4 0.600 1.961 3.832 Vibration 5 0.609 1.934 3.119 Vibration 6 0.622 1.889 2.524 Vibration 7 0.645 1.817 1.992 Vibration 8 0.653 1.792 1.862 Vibration 9 0.658 1.776 1.786 Vibration 10 0.668 1.745 1.660 Vibration 11 0.672 1.733 1.615 Vibration 12 0.743 1.531 1.074 Vibration 13 0.754 1.503 1.020 Vibration 14 0.768 1.465 0.954 Vibration 15 0.811 1.355 0.788 Vibration 16 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.824319D-72 -72.083905 -165.979324 Total V=0 0.119638D+19 18.077868 41.625830 Vib (Bot) 0.116301D-85 -85.934417 -197.871308 Vib (Bot) 1 0.567703D+01 0.754121 1.736428 Vib (Bot) 2 0.349858D+01 0.543892 1.252358 Vib (Bot) 3 0.270275D+01 0.431807 0.994272 Vib (Bot) 4 0.249705D+01 0.397427 0.915111 Vib (Bot) 5 0.171980D+01 0.235479 0.542210 Vib (Bot) 6 0.124570D+01 0.095413 0.219695 Vib (Bot) 7 0.917331D+00 -0.037474 -0.086287 Vib (Bot) 8 0.847605D+00 -0.071807 -0.165341 Vib (Bot) 9 0.808619D+00 -0.092256 -0.212427 Vib (Bot) 10 0.746217D+00 -0.127135 -0.292738 Vib (Bot) 11 0.724566D+00 -0.139922 -0.322183 Vib (Bot) 12 0.489738D+00 -0.310036 -0.713884 Vib (Bot) 13 0.468307D+00 -0.329470 -0.758632 Vib (Bot) 14 0.442366D+00 -0.354218 -0.815617 Vib (Bot) 15 0.378058D+00 -0.422441 -0.972707 Vib (Bot) 16 0.280482D+00 -0.552096 -1.271247 Vib (V=0) 0.168793D+05 4.227355 9.733846 Vib (V=0) 1 0.619901D+01 0.792322 1.824389 Vib (V=0) 2 0.403413D+01 0.605750 1.394791 Vib (V=0) 3 0.324861D+01 0.511698 1.178229 Vib (V=0) 4 0.304662D+01 0.483818 1.114032 Vib (V=0) 5 0.229101D+01 0.360027 0.828993 Vib (V=0) 6 0.184230D+01 0.265360 0.611013 Vib (V=0) 7 0.154475D+01 0.188857 0.434860 Vib (V=0) 8 0.148409D+01 0.171460 0.394802 Vib (V=0) 9 0.145072D+01 0.161583 0.372059 Vib (V=0) 10 0.139824D+01 0.145583 0.335216 Vib (V=0) 11 0.138034D+01 0.139985 0.322329 Vib (V=0) 12 0.119989D+01 0.079141 0.182228 Vib (V=0) 13 0.118506D+01 0.073741 0.169796 Vib (V=0) 14 0.116760D+01 0.067294 0.154949 Vib (V=0) 15 0.112684D+01 0.051862 0.119417 Vib (V=0) 16 0.107330D+01 0.030720 0.070736 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.105347D+07 6.022624 13.867604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003492 0.000008708 0.000001532 2 6 -0.000000082 -0.000005678 -0.000001562 3 1 0.000001298 0.000000726 0.000001444 4 1 0.000000484 -0.000000069 0.000000320 5 1 0.000000781 -0.000001889 -0.000000151 6 8 0.000000504 -0.000019013 -0.000012082 7 6 0.000002112 0.000026106 0.000003681 8 6 -0.000023560 -0.000012917 0.000017160 9 6 0.000004316 0.000015396 -0.000031826 10 7 -0.000000426 0.000010539 0.000014287 11 6 0.000000059 -0.000013717 -0.000003449 12 1 0.000000636 -0.000000481 0.000001152 13 1 -0.000000081 0.000005381 -0.000001081 14 1 -0.000000549 0.000000079 0.000001656 15 6 -0.000011983 -0.000011534 -0.000014469 16 1 0.000005063 0.000005096 0.000003015 17 1 0.000003726 0.000006252 0.000002874 18 1 0.000001403 0.000000575 -0.000000119 19 1 -0.000004028 0.000002967 -0.000002036 20 1 0.000005781 -0.000005192 0.000008692 21 8 0.000013095 -0.000008183 0.000005458 22 1 0.000001232 -0.000003878 0.000004533 23 1 -0.000003273 0.000000726 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031826 RMS 0.000008739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024883 RMS 0.000005636 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 --- 0.00218 0.00219 0.00262 0.00288 0.00292 Eigenvalues --- 0.00831 0.01498 0.01709 0.03241 0.03453 Eigenvalues --- 0.04355 0.04486 0.04674 0.04711 0.04770 Eigenvalues --- 0.04778 0.04862 0.04877 0.05729 0.06116 Eigenvalues --- 0.07778 0.09157 0.09464 0.10897 0.11897 Eigenvalues --- 0.12301 0.12627 0.13338 0.13364 0.13399 Eigenvalues --- 0.13736 0.16192 0.16401 0.16688 0.17277 Eigenvalues --- 0.18436 0.18500 0.19361 0.23058 0.23656 Eigenvalues --- 0.24209 0.25949 0.29973 0.30043 0.31590 Eigenvalues --- 0.31836 0.32682 0.33303 0.33358 0.33736 Eigenvalues --- 0.33860 0.34004 0.34233 0.34341 0.34451 Eigenvalues --- 0.35124 0.35196 0.35385 0.37568 0.40151 Eigenvalues --- 0.42310 0.66453 0.78718 Angle between quadratic step and forces= 61.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033635 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 -0.00000 0.00000 -0.00002 -0.00002 2.86314 R2 2.71898 0.00001 0.00000 0.00002 0.00002 2.71901 R3 2.06389 0.00001 0.00000 0.00002 0.00002 2.06391 R4 2.06426 -0.00000 0.00000 -0.00001 -0.00001 2.06425 R5 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R6 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R7 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R8 2.59169 -0.00001 0.00000 -0.00006 -0.00006 2.59163 R9 2.71633 0.00002 0.00000 0.00011 0.00011 2.71644 R10 2.30318 0.00001 0.00000 0.00002 0.00002 2.30319 R11 2.46609 0.00002 0.00000 0.00008 0.00008 2.46617 R12 2.89292 0.00000 0.00000 -0.00007 -0.00007 2.89285 R13 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06012 R14 2.81287 -0.00001 0.00000 -0.00003 -0.00003 2.81284 R15 2.81437 0.00001 0.00000 0.00006 0.00006 2.81443 R16 1.94071 0.00000 0.00000 0.00000 0.00000 1.94071 R17 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R18 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R19 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R20 2.05497 -0.00000 0.00000 -0.00001 -0.00001 2.05497 R21 2.06015 -0.00000 0.00000 -0.00001 -0.00001 2.06014 R22 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 A1 1.87802 0.00000 0.00000 0.00002 0.00002 1.87804 A2 1.95003 -0.00000 0.00000 -0.00000 -0.00000 1.95003 A3 1.94858 -0.00000 0.00000 0.00001 0.00001 1.94859 A4 1.90400 0.00000 0.00000 0.00001 0.00001 1.90401 A5 1.90844 -0.00000 0.00000 -0.00003 -0.00003 1.90841 A6 1.87436 0.00000 0.00000 -0.00001 -0.00001 1.87435 A7 1.91846 0.00000 0.00000 0.00001 0.00001 1.91847 A8 1.93724 0.00000 0.00000 0.00001 0.00001 1.93725 A9 1.93651 -0.00000 0.00000 -0.00000 -0.00000 1.93651 A10 1.88983 -0.00000 0.00000 -0.00001 -0.00001 1.88982 A11 1.89088 -0.00000 0.00000 -0.00001 -0.00001 1.89087 A12 1.88957 0.00000 0.00000 0.00000 0.00000 1.88957 A13 2.01845 0.00000 0.00000 0.00002 0.00002 2.01848 A14 1.95757 0.00001 0.00000 0.00003 0.00003 1.95760 A15 2.13052 -0.00001 0.00000 -0.00004 -0.00004 2.13048 A16 2.19262 0.00001 0.00000 0.00002 0.00002 2.19264 A17 2.17075 -0.00002 0.00000 -0.00036 -0.00036 2.17039 A18 2.01464 0.00000 0.00000 -0.00000 -0.00000 2.01464 A19 2.35442 -0.00001 0.00000 -0.00013 -0.00013 2.35429 A20 1.91389 0.00001 0.00000 0.00012 0.00012 1.91401 A21 1.96856 0.00000 0.00000 0.00005 0.00005 1.96861 A22 1.96367 0.00000 0.00000 0.00001 0.00001 1.96369 A23 1.73300 0.00000 0.00000 0.00004 0.00004 1.73304 A24 1.96771 -0.00000 0.00000 -0.00004 -0.00004 1.96767 A25 1.90911 -0.00000 0.00000 -0.00003 -0.00003 1.90908 A26 1.90633 0.00000 0.00000 -0.00003 -0.00003 1.90630 A27 1.88478 -0.00000 0.00000 -0.00001 -0.00001 1.88477 A28 1.89541 0.00001 0.00000 0.00006 0.00006 1.89547 A29 1.92295 -0.00000 0.00000 -0.00002 -0.00002 1.92293 A30 1.91221 -0.00000 0.00000 -0.00002 -0.00002 1.91219 A31 1.93137 0.00000 0.00000 -0.00002 -0.00002 1.93135 A32 1.91651 -0.00000 0.00000 0.00000 0.00000 1.91651 A33 1.88370 -0.00001 0.00000 -0.00006 -0.00006 1.88364 A34 1.92289 -0.00001 0.00000 -0.00005 -0.00005 1.92284 A35 1.89517 0.00000 0.00000 -0.00001 -0.00001 1.89516 A36 1.93214 0.00001 0.00000 0.00008 0.00008 1.93221 A37 1.91213 0.00000 0.00000 0.00001 0.00001 1.91214 A38 1.91715 0.00000 0.00000 0.00003 0.00003 1.91718 D1 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.05139 0.00000 0.00000 0.00001 0.00001 -1.05137 D3 1.05045 0.00000 0.00000 0.00002 0.00002 1.05046 D4 1.05196 -0.00000 0.00000 -0.00001 -0.00001 1.05194 D5 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D6 -1.03914 -0.00000 0.00000 -0.00001 -0.00001 -1.03915 D7 -1.04746 -0.00000 0.00000 -0.00001 -0.00001 -1.04747 D8 1.04279 0.00000 0.00000 -0.00000 -0.00000 1.04279 D9 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D10 -3.11007 -0.00000 0.00000 -0.00007 -0.00007 -3.11014 D11 -0.99147 0.00000 0.00000 -0.00006 -0.00006 -0.99153 D12 1.05368 -0.00000 0.00000 -0.00008 -0.00008 1.05360 D13 3.03234 0.00000 0.00000 -0.00006 -0.00006 3.03228 D14 -0.03761 -0.00000 0.00000 -0.00015 -0.00015 -0.03776 D15 1.64926 -0.00001 0.00000 -0.00051 -0.00051 1.64875 D16 -1.56702 -0.00000 0.00000 -0.00042 -0.00042 -1.56744 D17 3.07937 0.00000 0.00000 0.00012 0.00012 3.07950 D18 -0.03604 0.00000 0.00000 0.00033 0.00033 -0.03570 D19 2.03717 0.00000 0.00000 0.00020 0.00020 2.03737 D20 -1.99622 -0.00000 0.00000 0.00020 0.00020 -1.99602 D21 0.01795 0.00000 0.00000 0.00019 0.00019 0.01815 D22 -1.12412 0.00000 0.00000 0.00004 0.00004 -1.12408 D23 1.12568 -0.00000 0.00000 0.00004 0.00004 1.12572 D24 3.13985 -0.00000 0.00000 0.00004 0.00004 3.13988 D25 -0.97655 -0.00000 0.00000 0.00007 0.00007 -0.97648 D26 1.09570 -0.00000 0.00000 0.00008 0.00008 1.09578 D27 -3.08780 0.00000 0.00000 0.00011 0.00011 -3.08769 D28 3.05892 -0.00000 0.00000 0.00005 0.00005 3.05897 D29 -1.15201 -0.00000 0.00000 0.00005 0.00005 -1.15196 D30 0.94767 0.00000 0.00000 0.00009 0.00009 0.94776 D31 0.93428 0.00000 0.00000 0.00013 0.00013 0.93442 D32 3.00653 0.00000 0.00000 0.00014 0.00014 3.00667 D33 -1.17697 0.00000 0.00000 0.00017 0.00017 -1.17679 D34 0.97186 -0.00000 0.00000 -0.00008 -0.00008 0.97177 D35 3.08333 -0.00000 0.00000 -0.00006 -0.00006 3.08327 D36 -1.09957 0.00000 0.00000 -0.00006 -0.00006 -1.09962 D37 -3.06108 0.00000 0.00000 -0.00004 -0.00004 -3.06112 D38 -0.94961 0.00000 0.00000 -0.00001 -0.00001 -0.94962 D39 1.15068 0.00000 0.00000 -0.00001 -0.00001 1.15067 D40 -0.93488 -0.00000 0.00000 -0.00013 -0.00013 -0.93500 D41 1.17660 -0.00000 0.00000 -0.00010 -0.00010 1.17650 D42 -3.00630 -0.00000 0.00000 -0.00010 -0.00010 -3.00640 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.454146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4388 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.093 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3715 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4374 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2188 -DE/DX = 0.0 ! ! R11 R(8,9) 1.305 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5309 -DE/DX = 0.0 ! ! R13 R(9,20) 1.0902 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4885 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4893 -DE/DX = 0.0 ! ! R16 R(10,19) 1.027 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0874 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.6029 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.7286 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.6452 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.0914 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.3456 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.3927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9196 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.9957 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9539 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2793 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3396 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2646 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.6488 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.1603 -DE/DX = 0.0 ! ! A15 A(6,7,21) 122.0698 -DE/DX = 0.0 ! ! A16 A(8,7,21) 125.6279 -DE/DX = 0.0 ! ! A17 A(7,8,9) 124.375 -DE/DX = 0.0 ! ! A18 A(8,9,10) 115.4304 -DE/DX = 0.0 ! ! A19 A(8,9,20) 134.8984 -DE/DX = 0.0 ! ! A20 A(10,9,20) 109.6578 -DE/DX = 0.0 ! ! A21 A(9,10,11) 112.7905 -DE/DX = 0.0 ! ! A22 A(9,10,15) 112.5102 -DE/DX = 0.0 ! ! A23 A(9,10,19) 99.2935 -DE/DX = 0.0 ! ! A24 A(11,10,15) 112.7415 -DE/DX = 0.0 ! ! A25 A(11,10,19) 109.3837 -DE/DX = 0.0 ! ! A26 A(15,10,19) 109.2248 -DE/DX = 0.0 ! ! A27 A(10,11,12) 107.9898 -DE/DX = 0.0 ! ! A28 A(10,11,13) 108.5987 -DE/DX = 0.0 ! ! A29 A(10,11,14) 110.1768 -DE/DX = 0.0 ! ! A30 A(12,11,13) 109.5616 -DE/DX = 0.0 ! ! A31 A(12,11,14) 110.6594 -DE/DX = 0.0 ! ! A32 A(13,11,14) 109.808 -DE/DX = 0.0 ! ! A33 A(10,15,16) 107.9279 -DE/DX = 0.0 ! ! A34 A(10,15,17) 110.1735 -DE/DX = 0.0 ! ! A35 A(10,15,18) 108.5854 -DE/DX = 0.0 ! ! A36 A(16,15,17) 110.7032 -DE/DX = 0.0 ! ! A37 A(16,15,18) 109.5572 -DE/DX = 0.0 ! ! A38 A(17,15,18) 109.8445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9973 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2401 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1862 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.2728 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.9647 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -59.5384 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.0152 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 59.7474 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) -179.8263 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.1939 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -56.807 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 60.3714 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 173.7404 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) -2.1549 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 94.4959 -DE/DX = 0.0 ! ! D16 D(21,7,8,9) -89.7837 -DE/DX = 0.0 ! ! D17 D(7,8,9,10) 176.435 -DE/DX = 0.0 ! ! D18 D(7,8,9,20) -2.0647 -DE/DX = 0.0 ! ! D19 D(8,9,10,11) 116.7211 -DE/DX = 0.0 ! ! D20 D(8,9,10,15) -114.3748 -DE/DX = 0.0 ! ! D21 D(8,9,10,19) 1.0285 -DE/DX = 0.0 ! ! D22 D(20,9,10,11) -64.4074 -DE/DX = 0.0 ! ! D23 D(20,9,10,15) 64.4967 -DE/DX = 0.0 ! ! D24 D(20,9,10,19) 179.9 -DE/DX = 0.0 ! ! D25 D(9,10,11,12) -55.9524 -DE/DX = 0.0 ! ! D26 D(9,10,11,13) 62.7788 -DE/DX = 0.0 ! ! D27 D(9,10,11,14) -176.918 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) 175.2633 -DE/DX = 0.0 ! ! D29 D(15,10,11,13) -66.0055 -DE/DX = 0.0 ! ! D30 D(15,10,11,14) 54.2976 -DE/DX = 0.0 ! ! D31 D(19,10,11,12) 53.5303 -DE/DX = 0.0 ! ! D32 D(19,10,11,13) 172.2615 -DE/DX = 0.0 ! ! D33 D(19,10,11,14) -67.4353 -DE/DX = 0.0 ! ! D34 D(9,10,15,16) 55.6832 -DE/DX = 0.0 ! ! D35 D(9,10,15,17) 176.6619 -DE/DX = 0.0 ! ! D36 D(9,10,15,18) -63.0005 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -175.3872 -DE/DX = 0.0 ! ! D38 D(11,10,15,17) -54.4086 -DE/DX = 0.0 ! ! D39 D(11,10,15,18) 65.929 -DE/DX = 0.0 ! ! D40 D(19,10,15,16) -53.5645 -DE/DX = 0.0 ! ! D41 D(19,10,15,17) 67.4142 -DE/DX = 0.0 ! ! D42 D(19,10,15,18) -172.2482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341692D+01 0.868493D+01 0.289698D+02 x -0.192520D+01 -0.489338D+01 -0.163225D+02 y 0.124815D+01 0.317247D+01 0.105822D+02 z -0.253200D+01 -0.643571D+01 -0.214672D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114122D+03 0.169112D+02 0.188162D+02 aniso 0.595280D+02 0.882115D+01 0.981485D+01 xx 0.120794D+03 0.178998D+02 0.199162D+02 yx -0.124252D+01 -0.184122D+00 -0.204864D+00 yy 0.995618D+02 0.147535D+02 0.164155D+02 zx 0.319381D+02 0.473273D+01 0.526588D+01 zy -0.485360D+00 -0.719229D-01 -0.800250D-01 zz 0.122011D+03 0.180802D+02 0.201169D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.56940248 0.45987580 0.19982961 6 -0.21114075 -2.36684214 -0.08124819 1 0.39124136 -2.81185040 -2.00606726 1 1.22724011 -3.06334275 1.22448829 1 -1.97104593 -3.37495070 0.29766985 8 -1.35886589 0.93838267 2.75730028 6 -1.84642031 3.41721759 3.33567132 6 -2.88051502 3.70280805 5.83117904 6 -1.54443708 4.19966875 7.84354890 7 -3.06008965 4.58184582 10.27782940 6 -2.48260984 2.64688115 12.23605904 1 -2.81438859 0.79303304 11.41375487 1 -0.50207669 2.82082511 12.76659432 1 -3.67618561 2.93223325 13.89065595 6 -2.87547198 7.21272077 11.26021465 1 -3.47328127 8.48960458 9.76518613 1 -4.06643162 7.43408205 12.92660322 1 -0.91326443 7.59433033 11.74831867 1 -4.84775361 4.28270110 9.58420218 1 0.46288316 4.45637877 8.22945334 8 -1.55442023 5.11093113 1.80247645 1 -2.00508608 1.18068222 -1.09589605 1 1.17830197 1.49043536 -0.18049550 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341692D+01 0.868493D+01 0.289698D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.341692D+01 0.868493D+01 0.289698D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114122D+03 0.169112D+02 0.188162D+02 aniso 0.595280D+02 0.882115D+01 0.981485D+01 xx 0.912806D+02 0.135264D+02 0.150501D+02 yx -0.411996D+01 -0.610515D+00 -0.679289D+00 yy 0.105014D+03 0.155614D+02 0.173144D+02 zx -0.976700D+01 -0.144732D+01 -0.161036D+01 zy 0.160018D+02 0.237122D+01 0.263834D+01 zz 0.146073D+03 0.216457D+02 0.240841D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N 1,4-conjugate addition zwitterion\\0,1\C,-0.3 347217326,-0.2216974269,0.0025171259\C,0.0809274547,1.127574717,0.5523 239923\H,0.9433045173,1.0106297023,1.2135216407\H,0.3575543651,1.81027 83034,-0.2539234435\H,-0.7304744434,1.5833093647,1.1233320031\O,-1.468 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THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 1 hours 3 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 0.6 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 08:45:33 2026.