Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385257/Gau-439856.inp" -scrdir="/scratch/webmo-1704971/385257/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 439859. 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 24-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate Cs ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 C 3 B18 4 A17 5 D16 0 H 19 B19 3 A18 2 D17 0 H 19 B20 3 A19 2 D18 0 H 19 B21 3 A20 2 D19 0 H 2 B22 1 A21 8 D20 0 Variables: B1 1.35638 B2 1.34996 B3 1.45124 B4 1.08864 B5 1.09486 B6 1.09486 B7 1.45393 B8 1.21712 B9 1.36337 B10 1.44053 B11 1.51434 B12 1.09261 B13 1.09174 B14 1.09174 B15 1.09194 B16 1.09194 B17 1.08016 B18 1.45182 B19 1.08863 B20 1.09493 B21 1.09493 B22 1.08477 A1 127.27188 A2 120.27885 A3 109.45366 A4 111.04338 A5 111.04338 A6 118.83521 A7 126.71652 A8 111.03359 A9 115.8932 A10 107.70022 A11 109.79379 A12 111.01263 A13 111.01263 A14 108.95374 A15 108.95374 A16 123.2385 A17 118.26724 A18 109.51374 A19 111.16192 A20 111.16192 A21 117.41696 D1 0. D2 180. D3 -60.18795 D4 60.18795 D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 -60.28809 D12 60.28809 D13 -58.49852 D14 58.49852 D15 0. D16 0. D17 0. D18 119.6329 D19 -119.6329 D20 0. The following ModRedundant input section has been read: D 1 2 3 4 S 30 12.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 estimate D2E/DX2 ! ! R2 R(1,8) 1.4539 estimate D2E/DX2 ! ! R3 R(1,18) 1.0802 estimate D2E/DX2 ! ! R4 R(2,3) 1.35 estimate D2E/DX2 ! ! R5 R(2,23) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.4512 estimate D2E/DX2 ! ! R7 R(3,19) 1.4518 estimate D2E/DX2 ! ! R8 R(4,5) 1.0886 estimate D2E/DX2 ! ! R9 R(4,6) 1.0949 estimate D2E/DX2 ! ! R10 R(4,7) 1.0949 estimate D2E/DX2 ! ! R11 R(8,9) 1.2171 estimate D2E/DX2 ! ! R12 R(8,10) 1.3634 estimate D2E/DX2 ! ! R13 R(10,11) 1.4405 estimate D2E/DX2 ! ! R14 R(11,12) 1.5143 estimate D2E/DX2 ! ! R15 R(11,16) 1.0919 estimate D2E/DX2 ! ! R16 R(11,17) 1.0919 estimate D2E/DX2 ! ! R17 R(12,13) 1.0926 estimate D2E/DX2 ! ! R18 R(12,14) 1.0917 estimate D2E/DX2 ! ! R19 R(12,15) 1.0917 estimate D2E/DX2 ! ! R20 R(19,20) 1.0886 estimate D2E/DX2 ! ! R21 R(19,21) 1.0949 estimate D2E/DX2 ! ! R22 R(19,22) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.8352 estimate D2E/DX2 ! ! A2 A(2,1,18) 123.2385 estimate D2E/DX2 ! ! A3 A(8,1,18) 117.9263 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.2719 estimate D2E/DX2 ! ! A5 A(1,2,23) 117.417 estimate D2E/DX2 ! ! A6 A(3,2,23) 115.3112 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2788 estimate D2E/DX2 ! ! A8 A(2,3,19) 121.4539 estimate D2E/DX2 ! ! A9 A(4,3,19) 118.2672 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.4537 estimate D2E/DX2 ! ! A11 A(3,4,6) 111.0434 estimate D2E/DX2 ! ! A12 A(3,4,7) 111.0434 estimate D2E/DX2 ! ! A13 A(5,4,6) 108.5374 estimate D2E/DX2 ! ! A14 A(5,4,7) 108.5374 estimate D2E/DX2 ! ! A15 A(6,4,7) 108.1519 estimate D2E/DX2 ! ! A16 A(1,8,9) 126.7165 estimate D2E/DX2 ! ! A17 A(1,8,10) 111.0336 estimate D2E/DX2 ! ! A18 A(9,8,10) 122.2499 estimate D2E/DX2 ! ! A19 A(8,10,11) 115.8932 estimate D2E/DX2 ! ! A20 A(10,11,12) 107.7002 estimate D2E/DX2 ! ! A21 A(10,11,16) 108.9537 estimate D2E/DX2 ! ! A22 A(10,11,17) 108.9537 estimate D2E/DX2 ! ! A23 A(12,11,16) 111.8417 estimate D2E/DX2 ! ! A24 A(12,11,17) 111.8417 estimate D2E/DX2 ! ! A25 A(16,11,17) 107.491 estimate D2E/DX2 ! ! A26 A(11,12,13) 109.7938 estimate D2E/DX2 ! ! A27 A(11,12,14) 111.0126 estimate D2E/DX2 ! ! A28 A(11,12,15) 111.0126 estimate D2E/DX2 ! ! A29 A(13,12,14) 108.2955 estimate D2E/DX2 ! ! A30 A(13,12,15) 108.2955 estimate D2E/DX2 ! ! A31 A(14,12,15) 108.343 estimate D2E/DX2 ! ! A32 A(3,19,20) 109.5137 estimate D2E/DX2 ! ! A33 A(3,19,21) 111.1619 estimate D2E/DX2 ! ! A34 A(3,19,22) 111.1619 estimate D2E/DX2 ! ! A35 A(20,19,21) 108.302 estimate D2E/DX2 ! ! A36 A(20,19,22) 108.302 estimate D2E/DX2 ! ! A37 A(21,19,22) 108.3082 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,23) 0.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(18,1,2,23) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(18,1,8,9) 180.0 estimate D2E/DX2 ! ! D8 D(18,1,8,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,19) 180.0 estimate D2E/DX2 ! ! D11 D(23,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(23,2,3,19) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,6) -60.1879 estimate D2E/DX2 ! ! D15 D(2,3,4,7) 60.1879 estimate D2E/DX2 ! ! D16 D(19,3,4,5) 0.0 estimate D2E/DX2 ! ! D17 D(19,3,4,6) 119.8121 estimate D2E/DX2 ! ! D18 D(19,3,4,7) -119.8121 estimate D2E/DX2 ! ! D19 D(2,3,19,20) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,19,21) 119.6329 estimate D2E/DX2 ! ! D21 D(2,3,19,22) -119.6329 estimate D2E/DX2 ! ! D22 D(4,3,19,20) 180.0 estimate D2E/DX2 ! ! D23 D(4,3,19,21) -60.3671 estimate D2E/DX2 ! ! D24 D(4,3,19,22) 60.3671 estimate D2E/DX2 ! ! D25 D(1,8,10,11) 180.0 estimate D2E/DX2 ! ! D26 D(9,8,10,11) 0.0 estimate D2E/DX2 ! ! D27 D(8,10,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(8,10,11,16) -58.4985 estimate D2E/DX2 ! ! D29 D(8,10,11,17) 58.4985 estimate D2E/DX2 ! ! D30 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D31 D(10,11,12,14) -60.2881 estimate D2E/DX2 ! ! D32 D(10,11,12,15) 60.2881 estimate D2E/DX2 ! ! D33 D(16,11,12,13) 60.3151 estimate D2E/DX2 ! ! D34 D(16,11,12,14) -179.973 estimate D2E/DX2 ! ! D35 D(16,11,12,15) -59.3968 estimate D2E/DX2 ! ! D36 D(17,11,12,13) -60.3151 estimate D2E/DX2 ! ! D37 D(17,11,12,14) 59.3968 estimate D2E/DX2 ! ! D38 D(17,11,12,15) 179.973 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 optimizations in scan= 31 Number of steps in this run= 107 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 1.356376 3 7 0 1.074259 0.000000 2.173910 4 6 0 2.415519 0.000000 1.619732 5 1 0 3.142591 0.000000 2.429984 6 1 0 2.584869 -0.886609 1.000093 7 1 0 2.584869 0.886609 1.000093 8 6 0 -1.273659 0.000000 -0.701219 9 8 0 -2.381649 0.000000 -0.197487 10 8 0 -1.088591 0.000000 -2.051970 11 6 0 -2.287117 0.000000 -2.851131 12 6 0 -1.869845 0.000000 -4.306851 13 1 0 -2.756151 0.000000 -4.945803 14 1 0 -1.276405 0.885154 -4.543981 15 1 0 -1.276405 -0.885154 -4.543981 16 1 0 -2.881570 -0.880539 -2.598919 17 1 0 -2.881570 0.880539 -2.598919 18 1 0 0.903438 0.000000 -0.592061 19 6 0 0.927091 0.000000 3.618247 20 1 0 -0.130585 0.000000 3.875998 21 1 0 1.389291 -0.887542 4.062663 22 1 0 1.389291 0.887542 4.062663 23 1 0 -0.962925 0.000000 1.855871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356376 0.000000 3 N 2.424854 1.349961 0.000000 4 C 2.908310 2.429833 1.451237 0.000000 5 H 3.972492 3.320920 2.084123 1.088641 0.000000 6 H 2.909950 2.755823 2.108521 1.094855 1.772489 7 H 2.909950 2.755823 2.108521 1.094855 1.772489 8 C 1.453931 2.419898 3.712019 4.358538 5.413658 9 O 2.389823 2.843720 4.191279 5.129825 6.117256 10 O 2.322845 3.577968 4.747208 5.075449 6.163668 11 C 3.655114 4.788948 6.045651 6.488714 7.574424 12 C 4.695241 5.963931 7.118147 7.313600 8.396991 13 H 5.661920 6.878505 8.084699 8.357777 9.444437 14 H 4.802131 6.101386 7.172110 7.239141 8.303445 15 H 4.802131 6.101386 7.172110 7.239141 8.303445 16 H 3.979092 4.972238 6.261296 6.828727 7.896564 17 H 3.979092 4.972238 6.261296 6.828727 7.896564 18 H 1.080156 2.147698 2.771240 2.679257 3.761191 19 C 3.735132 2.444496 1.451816 2.491883 2.514042 20 H 3.878197 2.523003 2.085367 3.401967 3.578357 21 H 4.384414 3.168887 2.110536 2.794420 2.554884 22 H 4.384414 3.168887 2.110536 2.794420 2.554884 23 H 2.090809 1.084767 2.061861 3.386687 4.145463 6 7 8 9 10 6 H 0.000000 7 H 1.773218 0.000000 8 C 4.309150 4.309150 0.000000 9 O 5.185226 5.185226 1.217123 0.000000 10 O 4.857517 4.857517 1.363370 2.260776 0.000000 11 C 6.273297 6.273297 2.376809 2.655328 1.440529 12 C 6.985285 6.985285 3.654589 4.141113 2.386388 13 H 8.041533 8.041533 4.496028 4.763062 3.339914 14 H 6.984649 6.756196 3.943389 4.571331 2.651205 15 H 6.756196 6.984649 3.943389 4.571331 2.651205 16 H 6.544835 6.779207 2.638558 2.606174 2.071057 17 H 6.779207 6.544835 2.638558 2.606174 2.071057 18 H 2.479564 2.479564 2.179832 3.308699 2.469719 19 C 3.223203 3.223203 4.847793 5.050504 6.017835 20 H 4.053467 4.053467 4.717790 4.654091 6.004880 21 H 3.287665 3.735820 5.529340 5.758176 6.657054 22 H 3.735820 3.287665 5.529340 5.758176 6.657054 23 H 3.755699 3.755699 2.575901 2.495807 3.909861 11 12 13 14 15 11 C 0.000000 12 C 1.514344 0.000000 13 H 2.146542 1.092611 0.000000 14 H 2.161198 1.091741 1.770483 0.000000 15 H 2.161198 1.091741 1.770483 1.770308 0.000000 16 H 1.091941 2.171629 2.509770 3.078554 2.521873 17 H 1.091941 2.171629 2.509770 2.521873 3.078554 18 H 3.909353 4.635814 5.687501 4.599226 4.599226 19 C 7.223849 8.404168 9.322512 8.500638 8.500638 20 H 7.064340 8.365647 9.204226 8.543561 8.543561 21 H 7.880625 9.025434 9.956147 9.182739 9.010008 22 H 7.880625 9.025434 9.956147 9.010008 9.182739 23 H 4.889719 6.229097 7.034090 6.468374 6.468374 16 17 18 19 20 16 H 0.000000 17 H 1.761078 0.000000 18 H 4.373684 4.373684 0.000000 19 C 7.344004 7.344004 4.210375 0.000000 20 H 7.089980 7.089980 4.586148 1.088630 0.000000 21 H 7.913088 8.108207 4.763427 1.094927 1.769914 22 H 8.108207 7.913088 4.763427 1.094927 1.769914 23 H 4.929675 4.929675 3.078260 2.584208 2.184881 21 22 23 21 H 0.000000 22 H 1.775084 0.000000 23 H 3.345233 3.345233 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group CS[SG(C7H5NO2),X(H8)] Deg. of freedom 39 Full point group CS NOp 2 Rotational constants (GHZ): 3.9165371 0.4822191 0.4340117 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9324022985 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.13D-06 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 Symmetry not 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) = -479.924971795 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.14399 -19.07989 -14.35899 -10.27541 -10.21968 Alpha occ. eigenvalues -- -10.21748 -10.21573 -10.21235 -10.15859 -10.15255 Alpha occ. eigenvalues -- -1.08015 -0.99233 -0.97379 -0.78846 -0.76108 Alpha occ. eigenvalues -- -0.74680 -0.69774 -0.63497 -0.58176 -0.54971 Alpha occ. eigenvalues -- -0.53127 -0.49419 -0.48703 -0.47842 -0.46797 Alpha occ. eigenvalues -- -0.44734 -0.42667 -0.42206 -0.40946 -0.40648 Alpha occ. eigenvalues -- -0.39663 -0.38332 -0.38068 -0.35569 -0.33994 Alpha occ. eigenvalues -- -0.32526 -0.28569 -0.25960 -0.21236 Alpha virt. eigenvalues -- -0.01886 -0.00836 0.01322 0.01727 0.03020 Alpha virt. eigenvalues -- 0.03435 0.03564 0.04242 0.04629 0.05045 Alpha virt. eigenvalues -- 0.05657 0.06065 0.07657 0.08002 0.08431 Alpha virt. eigenvalues -- 0.08478 0.09102 0.10001 0.10133 0.10790 Alpha virt. eigenvalues -- 0.11558 0.12344 0.12589 0.13519 0.13993 Alpha virt. eigenvalues -- 0.15556 0.15846 0.16689 0.17292 0.18163 Alpha virt. eigenvalues -- 0.18298 0.18742 0.19183 0.20251 0.20785 Alpha virt. eigenvalues -- 0.21129 0.21486 0.21819 0.21932 0.23019 Alpha virt. eigenvalues -- 0.23768 0.23983 0.24381 0.24506 0.25598 Alpha virt. eigenvalues -- 0.26311 0.26967 0.28095 0.28588 0.29592 Alpha virt. eigenvalues -- 0.29671 0.30734 0.31186 0.31809 0.31856 Alpha virt. eigenvalues -- 0.33984 0.35427 0.36475 0.37396 0.39321 Alpha virt. eigenvalues -- 0.39937 0.40414 0.40668 0.41798 0.43049 Alpha virt. eigenvalues -- 0.45110 0.45976 0.46468 0.48913 0.49955 Alpha virt. eigenvalues -- 0.50259 0.51148 0.51908 0.52877 0.55049 Alpha virt. eigenvalues -- 0.55391 0.56269 0.57014 0.57025 0.57822 Alpha virt. eigenvalues -- 0.58741 0.60158 0.60485 0.61694 0.62406 Alpha virt. eigenvalues -- 0.63372 0.64758 0.65281 0.65465 0.66238 Alpha virt. eigenvalues -- 0.66458 0.67930 0.69668 0.70767 0.71219 Alpha virt. eigenvalues -- 0.71915 0.73258 0.73882 0.75625 0.75721 Alpha virt. eigenvalues -- 0.77940 0.78025 0.79509 0.82138 0.84299 Alpha virt. eigenvalues -- 0.85516 0.86236 0.87606 0.88986 0.91051 Alpha virt. eigenvalues -- 0.91731 0.93512 0.93816 0.94505 0.97361 Alpha virt. eigenvalues -- 0.98071 0.99898 1.02102 1.02917 1.07666 Alpha virt. eigenvalues -- 1.07776 1.10050 1.10053 1.11237 1.11605 Alpha virt. eigenvalues -- 1.13976 1.14622 1.16568 1.17013 1.17894 Alpha virt. eigenvalues -- 1.20188 1.21183 1.22482 1.24355 1.24449 Alpha virt. eigenvalues -- 1.25379 1.26681 1.27829 1.29478 1.33036 Alpha virt. eigenvalues -- 1.33281 1.34625 1.39959 1.41427 1.42982 Alpha virt. eigenvalues -- 1.43759 1.44368 1.46195 1.46775 1.49623 Alpha virt. eigenvalues -- 1.51551 1.56646 1.57206 1.57793 1.60673 Alpha virt. eigenvalues -- 1.62099 1.66417 1.72551 1.72747 1.74313 Alpha virt. eigenvalues -- 1.75245 1.75410 1.76819 1.77404 1.77986 Alpha virt. eigenvalues -- 1.81529 1.83667 1.85745 1.86234 1.87510 Alpha virt. eigenvalues -- 1.90821 1.92774 1.95243 1.96058 2.03480 Alpha virt. eigenvalues -- 2.04641 2.08352 2.14318 2.14411 2.14918 Alpha virt. eigenvalues -- 2.18550 2.18785 2.19112 2.20825 2.23330 Alpha virt. eigenvalues -- 2.23363 2.26026 2.29132 2.31311 2.32887 Alpha virt. eigenvalues -- 2.32888 2.33857 2.34574 2.35256 2.39357 Alpha virt. eigenvalues -- 2.39841 2.41992 2.45342 2.48315 2.50303 Alpha virt. eigenvalues -- 2.51637 2.54320 2.59013 2.62549 2.65628 Alpha virt. eigenvalues -- 2.67560 2.68210 2.69026 2.69948 2.72164 Alpha virt. eigenvalues -- 2.75466 2.76994 2.78535 2.79179 2.81765 Alpha virt. eigenvalues -- 2.84121 2.87550 2.90283 2.91306 2.94625 Alpha virt. eigenvalues -- 2.98817 3.01529 3.10378 3.10738 3.16734 Alpha virt. eigenvalues -- 3.16861 3.18036 3.20455 3.22973 3.23348 Alpha virt. eigenvalues -- 3.25297 3.28940 3.30169 3.31604 3.33756 Alpha virt. eigenvalues -- 3.35469 3.36982 3.39343 3.39401 3.40387 Alpha virt. eigenvalues -- 3.42153 3.43702 3.44999 3.48841 3.49473 Alpha virt. eigenvalues -- 3.50693 3.53937 3.56019 3.57113 3.60253 Alpha virt. eigenvalues -- 3.61822 3.62990 3.64591 3.67334 3.71094 Alpha virt. eigenvalues -- 3.73249 3.75716 3.76695 3.79991 3.83440 Alpha virt. eigenvalues -- 3.92716 3.93877 3.98602 4.01720 4.06589 Alpha virt. eigenvalues -- 4.11930 4.17287 4.19701 4.21644 4.23892 Alpha virt. eigenvalues -- 4.24004 4.25416 4.26155 4.48341 4.51515 Alpha virt. eigenvalues -- 4.81045 5.01967 5.02706 5.09639 5.10280 Alpha virt. eigenvalues -- 5.13179 5.18923 5.32728 5.40027 5.48348 Alpha virt. eigenvalues -- 5.56380 5.76409 5.85844 6.13335 6.80303 Alpha virt. eigenvalues -- 6.93309 6.97161 7.02874 7.08194 7.14440 Alpha virt. eigenvalues -- 7.26042 7.30162 7.48434 7.53946 23.88427 Alpha virt. eigenvalues -- 23.94021 24.01699 24.03596 24.07521 24.09174 Alpha virt. eigenvalues -- 24.21553 35.58994 50.03516 50.06592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.738504 0.133605 -0.152386 0.138180 -0.007714 0.027710 2 C 0.133605 5.537849 0.351307 -0.131297 0.008176 -0.021202 3 N -0.152386 0.351307 6.456812 0.340900 -0.033376 -0.048234 4 C 0.138180 -0.131297 0.340900 4.923356 0.391879 0.416227 5 H -0.007714 0.008176 -0.033376 0.391879 0.552057 -0.025121 6 H 0.027710 -0.021202 -0.048234 0.416227 -0.025121 0.568391 7 H 0.027710 -0.021202 -0.048234 0.416227 -0.025121 -0.048424 8 C -1.670815 -0.093478 -0.033080 -0.119922 0.001051 0.000763 9 O 0.008430 -0.015303 0.005401 -0.002228 0.000011 -0.000045 10 O -0.110322 0.036808 -0.000074 -0.000687 0.000024 -0.000105 11 C -0.392216 -0.043564 0.000470 -0.005871 0.000002 0.000019 12 C -0.013399 0.010559 -0.000292 0.000692 -0.000007 0.000048 13 H 0.002938 -0.000021 0.000000 0.000005 -0.000000 -0.000000 14 H 0.000425 -0.000802 -0.000001 -0.000003 0.000000 0.000000 15 H 0.000425 -0.000802 -0.000001 -0.000003 0.000000 -0.000000 16 H 0.018535 -0.004617 -0.000032 0.000043 -0.000000 0.000001 17 H 0.018535 -0.004617 -0.000032 0.000043 -0.000000 -0.000001 18 H 0.367909 -0.101479 -0.006690 -0.006195 0.000278 -0.001310 19 C -0.063044 -0.112216 0.338685 -0.050576 0.012663 -0.002568 20 H 0.008507 0.014030 -0.052928 -0.000784 0.000736 -0.000423 21 H 0.003499 -0.012843 -0.047373 0.003045 -0.000114 0.003716 22 H 0.003499 -0.012843 -0.047373 0.003045 -0.000114 -0.001734 23 H 0.011822 0.376634 -0.077584 0.004107 -0.000166 -0.000162 7 8 9 10 11 12 1 C 0.027710 -1.670815 0.008430 -0.110322 -0.392216 -0.013399 2 C -0.021202 -0.093478 -0.015303 0.036808 -0.043564 0.010559 3 N -0.048234 -0.033080 0.005401 -0.000074 0.000470 -0.000292 4 C 0.416227 -0.119922 -0.002228 -0.000687 -0.005871 0.000692 5 H -0.025121 0.001051 0.000011 0.000024 0.000002 -0.000007 6 H -0.048424 0.000763 -0.000045 -0.000105 0.000019 0.000048 7 H 0.568391 0.000763 -0.000045 -0.000105 0.000019 0.000048 8 C 0.000763 6.861883 0.389881 0.162843 0.090924 0.073466 9 O -0.000045 0.389881 8.272302 -0.075815 -0.086653 0.005812 10 O -0.000105 0.162843 -0.075815 8.424125 0.128492 -0.054009 11 C 0.000019 0.090924 -0.086653 0.128492 5.265323 0.086930 12 C 0.000048 0.073466 0.005812 -0.054009 0.086930 5.221816 13 H -0.000000 0.004884 0.000494 0.011498 -0.057510 0.416033 14 H -0.000000 -0.005396 -0.000188 -0.001308 -0.029740 0.414842 15 H 0.000000 -0.005396 -0.000188 -0.001308 -0.029740 0.414842 16 H -0.000001 -0.019782 -0.000380 -0.038954 0.436577 -0.040561 17 H 0.000001 -0.019782 -0.000380 -0.038954 0.436577 -0.040561 18 H -0.001310 0.062058 0.002800 0.010235 0.009519 -0.001347 19 C -0.002568 0.028187 0.003281 0.000890 0.000805 -0.000151 20 H -0.000423 0.000741 -0.000197 0.000004 -0.000020 -0.000003 21 H -0.001734 -0.002162 -0.000009 -0.000004 -0.000009 -0.000000 22 H 0.003716 -0.002162 -0.000009 -0.000004 -0.000009 -0.000000 23 H -0.000162 0.022124 0.009561 0.000701 0.002556 -0.000161 13 14 15 16 17 18 1 C 0.002938 0.000425 0.000425 0.018535 0.018535 0.367909 2 C -0.000021 -0.000802 -0.000802 -0.004617 -0.004617 -0.101479 3 N 0.000000 -0.000001 -0.000001 -0.000032 -0.000032 -0.006690 4 C 0.000005 -0.000003 -0.000003 0.000043 0.000043 -0.006195 5 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000278 6 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 -0.001310 7 H -0.000000 -0.000000 0.000000 -0.000001 0.000001 -0.001310 8 C 0.004884 -0.005396 -0.005396 -0.019782 -0.019782 0.062058 9 O 0.000494 -0.000188 -0.000188 -0.000380 -0.000380 0.002800 10 O 0.011498 -0.001308 -0.001308 -0.038954 -0.038954 0.010235 11 C -0.057510 -0.029740 -0.029740 0.436577 0.436577 0.009519 12 C 0.416033 0.414842 0.414842 -0.040561 -0.040561 -0.001347 13 H 0.562978 -0.028257 -0.028257 -0.003427 -0.003427 -0.000001 14 H -0.028257 0.564761 -0.033146 0.007161 -0.007872 -0.000001 15 H -0.028257 -0.033146 0.564761 -0.007872 0.007161 -0.000001 16 H -0.003427 0.007161 -0.007872 0.575864 -0.044986 0.000038 17 H -0.003427 -0.007872 0.007161 -0.044986 0.575864 0.000038 18 H -0.000001 -0.000001 -0.000001 0.000038 0.000038 0.582033 19 C -0.000001 -0.000001 -0.000001 -0.000037 -0.000037 0.000130 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000078 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000027 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000027 23 H -0.000000 0.000000 0.000000 0.000010 0.000010 0.007069 19 20 21 22 23 1 C -0.063044 0.008507 0.003499 0.003499 0.011822 2 C -0.112216 0.014030 -0.012843 -0.012843 0.376634 3 N 0.338685 -0.052928 -0.047373 -0.047373 -0.077584 4 C -0.050576 -0.000784 0.003045 0.003045 0.004107 5 H 0.012663 0.000736 -0.000114 -0.000114 -0.000166 6 H -0.002568 -0.000423 0.003716 -0.001734 -0.000162 7 H -0.002568 -0.000423 -0.001734 0.003716 -0.000162 8 C 0.028187 0.000741 -0.002162 -0.002162 0.022124 9 O 0.003281 -0.000197 -0.000009 -0.000009 0.009561 10 O 0.000890 0.000004 -0.000004 -0.000004 0.000701 11 C 0.000805 -0.000020 -0.000009 -0.000009 0.002556 12 C -0.000151 -0.000003 -0.000000 -0.000000 -0.000161 13 H -0.000001 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 16 H -0.000037 0.000000 0.000000 -0.000000 0.000010 17 H -0.000037 0.000000 -0.000000 0.000000 0.000010 18 H 0.000130 0.000078 0.000027 0.000027 0.007069 19 C 4.930015 0.400153 0.419463 0.419463 -0.016788 20 H 0.400153 0.546759 -0.024484 -0.024484 0.008047 21 H 0.419463 -0.024484 0.586054 -0.056358 0.000343 22 H 0.419463 -0.024484 -0.056358 0.586054 0.000343 23 H -0.016788 0.008047 0.000343 0.000343 0.535688 Mulliken charges: 1 1 C -0.100336 2 C 0.107320 3 N 0.054117 4 C -0.320184 5 H 0.124857 6 H 0.132454 7 H 0.132454 8 C 0.272404 9 O -0.516530 10 O -0.453970 11 C 0.187119 12 C -0.494597 13 H 0.122072 14 H 0.119526 15 H 0.119526 16 H 0.122420 17 H 0.122420 18 H 0.076095 19 C -0.305747 20 H 0.124690 21 H 0.128943 22 H 0.128943 23 H 0.116005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024241 2 C 0.223325 3 N 0.054117 4 C 0.069581 8 C 0.272404 9 O -0.516530 10 O -0.453970 11 C 0.431959 12 C -0.133473 19 C 0.076828 Electronic spatial extent (au): = 2636.8137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5056 Y= 0.0000 Z= 2.0788 Tot= 4.0756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9321 YY= -62.9258 ZZ= -47.8895 XY= 0.0000 XZ= 7.9212 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0163 YY= -5.0100 ZZ= 10.0263 XY= 0.0000 XZ= 7.9212 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 101.5861 YYY= 0.0000 ZZZ= 47.9064 XYY= 23.9281 XXY= 0.0000 XXZ= 4.1388 XZZ= 16.4725 YZZ= 0.0000 YYZ= 6.8084 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1131.6421 YYYY= -95.0359 ZZZZ= -2196.4542 XXXY= 0.0000 XXXZ= -510.1000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -489.0989 ZZZY= -0.0000 XXYY= -196.9994 XXZZ= -505.3341 YYZZ= -404.7011 XXYZ= -0.0000 YYXZ= -186.0228 ZZXY= -0.0000 N-N= 5.249324022985D+02 E-N=-2.169975537610D+03 KE= 4.779581974210D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161913 -0.000000000 0.000089239 2 6 0.000096340 -0.000000000 0.000090738 3 7 -0.000047932 0.000000000 0.000069142 4 6 0.000036789 0.000000000 -0.000077352 5 1 -0.000038294 -0.000000000 0.000018278 6 1 -0.000013398 0.000007753 0.000016717 7 1 -0.000013398 -0.000007753 0.000016717 8 6 -0.000148731 0.000000000 -0.000070741 9 8 -0.000028735 0.000000000 0.000085873 10 8 0.000051678 0.000000000 -0.000109296 11 6 -0.000121251 0.000000000 -0.000074929 12 6 0.000050407 -0.000000000 0.000077293 13 1 0.000004102 -0.000000000 0.000005849 14 1 0.000001829 0.000007666 -0.000027828 15 1 0.000001829 -0.000007666 -0.000027828 16 1 0.000033242 0.000020391 0.000025576 17 1 0.000033242 -0.000020391 0.000025576 18 1 -0.000061238 0.000000000 -0.000032189 19 6 0.000010717 0.000000000 -0.000053360 20 1 -0.000011875 -0.000000000 -0.000002379 21 1 -0.000006748 0.000000806 -0.000006399 22 1 -0.000006748 -0.000000806 -0.000006399 23 1 0.000016258 -0.000000000 -0.000032297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161913 RMS 0.000048629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151535 RMS 0.000034000 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00576 0.01006 0.01014 0.01156 0.01375 Eigenvalues --- 0.01514 0.01624 0.02056 0.02176 0.02461 Eigenvalues --- 0.02666 0.05355 0.05665 0.05710 0.05804 Eigenvalues --- 0.07349 0.07388 0.07547 0.07557 0.11274 Eigenvalues --- 0.13617 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21926 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30918 0.34249 0.34249 0.34258 0.34258 Eigenvalues --- 0.34513 0.34589 0.34589 0.34612 0.34612 Eigenvalues --- 0.34970 0.34971 0.35424 0.35975 0.37735 Eigenvalues --- 0.38008 0.38083 0.39513 0.52272 0.53687 Eigenvalues --- 0.55030 0.966691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.45164106D-07 EMin= 5.76207477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048251 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56318 0.00003 0.00000 0.00006 0.00006 2.56324 R2 2.74753 0.00015 0.00000 0.00040 0.00040 2.74793 R3 2.04120 -0.00003 0.00000 -0.00009 -0.00009 2.04111 R4 2.55106 -0.00009 0.00000 -0.00016 -0.00016 2.55090 R5 2.04991 -0.00003 0.00000 -0.00008 -0.00008 2.04983 R6 2.74244 -0.00002 0.00000 -0.00004 -0.00004 2.74240 R7 2.74353 -0.00007 0.00000 -0.00018 -0.00018 2.74336 R8 2.05723 -0.00001 0.00000 -0.00003 -0.00003 2.05720 R9 2.06898 -0.00002 0.00000 -0.00005 -0.00005 2.06892 R10 2.06898 -0.00002 0.00000 -0.00005 -0.00005 2.06892 R11 2.30003 0.00006 0.00000 0.00006 0.00006 2.30009 R12 2.57640 0.00011 0.00000 0.00021 0.00021 2.57661 R13 2.72221 -0.00000 0.00000 -0.00001 -0.00001 2.72220 R14 2.86169 -0.00001 0.00000 -0.00004 -0.00004 2.86166 R15 2.06347 -0.00003 0.00000 -0.00008 -0.00008 2.06339 R16 2.06347 -0.00003 0.00000 -0.00008 -0.00008 2.06339 R17 2.06473 -0.00001 0.00000 -0.00002 -0.00002 2.06472 R18 2.06309 0.00001 0.00000 0.00004 0.00004 2.06313 R19 2.06309 0.00001 0.00000 0.00004 0.00004 2.06313 R20 2.05721 0.00001 0.00000 0.00003 0.00003 2.05724 R21 2.06911 -0.00001 0.00000 -0.00002 -0.00002 2.06909 R22 2.06911 -0.00001 0.00000 -0.00002 -0.00002 2.06909 A1 2.07407 -0.00003 0.00000 -0.00013 -0.00013 2.07393 A2 2.15092 0.00008 0.00000 0.00045 0.00045 2.15137 A3 2.05820 -0.00005 0.00000 -0.00032 -0.00032 2.05788 A4 2.22131 0.00010 0.00000 0.00043 0.00043 2.22175 A5 2.04931 -0.00007 0.00000 -0.00035 -0.00035 2.04896 A6 2.01256 -0.00003 0.00000 -0.00008 -0.00008 2.01248 A7 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A8 2.11977 -0.00003 0.00000 -0.00014 -0.00014 2.11963 A9 2.06415 0.00003 0.00000 0.00013 0.00013 2.06429 A10 1.91033 -0.00006 0.00000 -0.00039 -0.00039 1.90993 A11 1.93807 -0.00000 0.00000 -0.00001 -0.00001 1.93806 A12 1.93807 -0.00000 0.00000 -0.00001 -0.00001 1.93806 A13 1.89433 0.00003 0.00000 0.00012 0.00012 1.89446 A14 1.89433 0.00003 0.00000 0.00012 0.00012 1.89446 A15 1.88761 0.00002 0.00000 0.00018 0.00018 1.88779 A16 2.21162 -0.00006 0.00000 -0.00025 -0.00025 2.21137 A17 1.93790 -0.00003 0.00000 -0.00011 -0.00011 1.93779 A18 2.13366 0.00009 0.00000 0.00036 0.00036 2.13403 A19 2.02272 0.00002 0.00000 0.00007 0.00007 2.02279 A20 1.87972 -0.00004 0.00000 -0.00025 -0.00025 1.87947 A21 1.90160 -0.00001 0.00000 -0.00023 -0.00023 1.90137 A22 1.90160 -0.00001 0.00000 -0.00023 -0.00023 1.90137 A23 1.95201 0.00004 0.00000 0.00030 0.00030 1.95230 A24 1.95201 0.00004 0.00000 0.00030 0.00030 1.95230 A25 1.87607 -0.00001 0.00000 0.00009 0.00009 1.87616 A26 1.91626 -0.00002 0.00000 -0.00018 -0.00018 1.91609 A27 1.93754 0.00003 0.00000 0.00023 0.00023 1.93776 A28 1.93754 0.00003 0.00000 0.00023 0.00023 1.93776 A29 1.89011 -0.00001 0.00000 -0.00014 -0.00014 1.88997 A30 1.89011 -0.00001 0.00000 -0.00014 -0.00014 1.88997 A31 1.89094 -0.00002 0.00000 -0.00002 -0.00002 1.89092 A32 1.91138 -0.00001 0.00000 -0.00007 -0.00007 1.91131 A33 1.94014 -0.00000 0.00000 -0.00001 -0.00001 1.94014 A34 1.94014 -0.00000 0.00000 -0.00001 -0.00001 1.94014 A35 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A36 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A37 1.89033 0.00001 0.00000 0.00008 0.00008 1.89042 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.05048 -0.00001 0.00000 -0.00011 -0.00011 -1.05059 D15 1.05048 0.00001 0.00000 0.00011 0.00011 1.05059 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09111 -0.00001 0.00000 -0.00011 -0.00011 2.09101 D18 -2.09111 0.00001 0.00000 0.00011 0.00011 -2.09101 D19 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 2.08799 -0.00000 0.00000 -0.00005 -0.00005 2.08794 D21 -2.08799 0.00000 0.00000 0.00005 0.00005 -2.08794 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05360 -0.00000 0.00000 -0.00005 -0.00005 -1.05365 D24 1.05360 0.00000 0.00000 0.00005 0.00005 1.05365 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.02099 0.00001 0.00000 0.00007 0.00007 -1.02092 D29 1.02099 -0.00001 0.00000 -0.00007 -0.00007 1.02092 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.05223 -0.00001 0.00000 -0.00014 -0.00014 -1.05237 D32 1.05223 0.00001 0.00000 0.00014 0.00014 1.05237 D33 1.05270 0.00002 0.00000 0.00027 0.00027 1.05296 D34 -3.14112 0.00001 0.00000 0.00013 0.00013 -3.14099 D35 -1.03667 0.00003 0.00000 0.00041 0.00041 -1.03626 D36 -1.05270 -0.00002 0.00000 -0.00027 -0.00027 -1.05296 D37 1.03667 -0.00003 0.00000 -0.00041 -0.00041 1.03626 D38 3.14112 -0.00001 0.00000 -0.00013 -0.00013 3.14099 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001570 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-2.225953D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4539 -DE/DX = 0.0002 ! ! R3 R(1,18) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.35 -DE/DX = -0.0001 ! ! R5 R(2,23) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4512 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4518 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2171 -DE/DX = 0.0001 ! ! R12 R(8,10) 1.3634 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.4405 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5143 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0919 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0886 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8352 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.2385 -DE/DX = 0.0001 ! ! A3 A(8,1,18) 117.9263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2719 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 117.417 -DE/DX = -0.0001 ! ! A6 A(3,2,23) 115.3112 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2788 -DE/DX = 0.0 ! ! A8 A(2,3,19) 121.4539 -DE/DX = 0.0 ! ! A9 A(4,3,19) 118.2672 -DE/DX = 0.0 ! ! A10 A(3,4,5) 109.4537 -DE/DX = -0.0001 ! ! A11 A(3,4,6) 111.0434 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.0434 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.5374 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.5374 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.1519 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.7165 -DE/DX = -0.0001 ! ! A17 A(1,8,10) 111.0336 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.2499 -DE/DX = 0.0001 ! ! A19 A(8,10,11) 115.8932 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7002 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9537 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.9537 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8417 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8417 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.491 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7938 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0126 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0126 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2955 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2955 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.343 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.5137 -DE/DX = 0.0 ! ! A33 A(3,19,21) 111.1619 -DE/DX = 0.0 ! ! A34 A(3,19,22) 111.1619 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.302 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.302 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3082 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,23) 0.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,23) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) 180.0 -DE/DX = 0.0 ! ! D11 D(23,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(23,2,3,19) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -60.1879 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 60.1879 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 0.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,6) 119.8121 -DE/DX = 0.0 ! ! D18 D(19,3,4,7) -119.8121 -DE/DX = 0.0 ! ! D19 D(2,3,19,20) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,19,21) 119.6329 -DE/DX = 0.0 ! ! D21 D(2,3,19,22) -119.6329 -DE/DX = 0.0 ! ! D22 D(4,3,19,20) 180.0 -DE/DX = 0.0 ! ! D23 D(4,3,19,21) -60.3671 -DE/DX = 0.0 ! ! D24 D(4,3,19,22) 60.3671 -DE/DX = 0.0 ! ! D25 D(1,8,10,11) 180.0 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.0 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.4985 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.4985 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.2881 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2881 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3151 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.973 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3968 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3151 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3968 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03868724 RMS(Int)= 0.01596705 Iteration 2 RMS(Cart)= 0.00241170 RMS(Int)= 0.01594478 Iteration 3 RMS(Cart)= 0.00002830 RMS(Int)= 0.01594477 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.01594477 Iteration 1 RMS(Cart)= 0.02281720 RMS(Int)= 0.00896091 Iteration 2 RMS(Cart)= 0.01285976 RMS(Int)= 0.01000158 Iteration 3 RMS(Cart)= 0.00723671 RMS(Int)= 0.01133413 Iteration 4 RMS(Cart)= 0.00406776 RMS(Int)= 0.01224332 Iteration 5 RMS(Cart)= 0.00228481 RMS(Int)= 0.01279284 Iteration 6 RMS(Cart)= 0.00128279 RMS(Int)= 0.01311189 Iteration 7 RMS(Cart)= 0.00072002 RMS(Int)= 0.01329402 Iteration 8 RMS(Cart)= 0.00040409 RMS(Int)= 0.01339715 Iteration 9 RMS(Cart)= 0.00022676 RMS(Int)= 0.01345531 Iteration 10 RMS(Cart)= 0.00012724 RMS(Int)= 0.01348803 Iteration 11 RMS(Cart)= 0.00007140 RMS(Int)= 0.01350642 Iteration 12 RMS(Cart)= 0.00004006 RMS(Int)= 0.01351674 Iteration 13 RMS(Cart)= 0.00002248 RMS(Int)= 0.01352254 Iteration 14 RMS(Cart)= 0.00001261 RMS(Int)= 0.01352579 Iteration 15 RMS(Cart)= 0.00000708 RMS(Int)= 0.01352762 Iteration 16 RMS(Cart)= 0.00000397 RMS(Int)= 0.01352864 Iteration 17 RMS(Cart)= 0.00000223 RMS(Int)= 0.01352922 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.01352954 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.01352972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002219 0.020247 -0.002669 2 6 0 0.005481 0.083039 1.352411 3 7 0 1.075990 -0.003687 2.170534 4 6 0 2.420239 0.076828 1.629116 5 1 0 3.141917 0.017894 2.442208 6 1 0 2.613218 -0.745265 0.931600 7 1 0 2.573384 1.020738 1.095082 8 6 0 -1.271558 0.059625 -0.703107 9 8 0 -2.376568 0.145434 -0.199407 10 8 0 -1.090016 -0.013346 -2.052654 11 6 0 -2.288679 0.017237 -2.851066 12 6 0 -1.875072 -0.073701 -4.305224 13 1 0 -2.761539 -0.053312 -4.943638 14 1 0 -1.233208 0.764869 -4.583259 15 1 0 -1.332945 -1.001160 -4.501195 16 1 0 -2.931123 -0.815962 -2.558090 17 1 0 -2.831908 0.940828 -2.639725 18 1 0 0.902614 -0.058106 -0.594551 19 6 0 0.924568 -0.101774 3.611299 20 1 0 -0.133892 -0.122698 3.865101 21 1 0 1.388518 -1.015979 3.996264 22 1 0 1.382296 0.755435 4.116206 23 1 0 -0.959191 0.102818 1.848070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356538 0.000000 3 N 2.424122 1.350124 0.000000 4 C 2.917660 2.430568 1.451420 0.000000 5 H 3.979338 3.321013 2.083825 1.088766 0.000000 6 H 2.876835 2.768296 2.109020 1.095266 1.773096 7 H 2.969331 2.745837 2.109083 1.095268 1.773041 8 C 1.454191 2.420027 3.711172 4.366797 5.419733 9 O 2.390189 2.843623 4.190348 5.133961 6.119483 10 O 2.323046 3.578249 4.746260 5.087774 6.173654 11 C 3.655351 4.789229 6.044659 6.499960 7.583543 12 C 4.695213 5.964049 7.116818 7.327260 8.408710 13 H 5.661886 6.878606 8.083349 8.370714 9.455505 14 H 4.802349 6.101756 7.178913 7.239798 8.310047 15 H 4.802361 6.101768 7.163092 7.268367 8.323083 16 H 3.979186 4.972310 6.251130 6.853236 7.910759 17 H 3.979172 4.972296 6.269160 6.823089 7.897115 18 H 1.080359 2.148355 2.771049 2.695568 3.773878 19 C 3.731806 2.445701 1.452018 2.489574 2.509528 20 H 3.872802 2.524948 2.085554 3.400444 3.574257 21 H 4.357413 3.179715 2.110853 2.803937 2.560935 22 H 4.405706 3.160111 2.110860 2.779110 2.538208 23 H 2.087190 1.084740 2.063320 3.386615 4.144791 6 7 8 9 10 6 H 0.000000 7 H 1.774001 0.000000 8 C 4.290874 4.352102 0.000000 9 O 5.193312 5.190749 1.217425 0.000000 10 O 4.812007 4.939439 1.363656 2.261625 0.000000 11 C 6.238475 6.341825 2.376985 2.656210 1.440552 12 C 6.929651 7.081656 3.654757 4.142130 2.386216 13 H 7.992824 8.129029 4.496099 4.763972 3.339667 14 H 6.891239 6.840991 3.943909 4.572650 2.651431 15 H 6.719594 7.117990 3.943920 4.572658 2.651442 16 H 6.551538 6.857020 2.638517 2.606760 2.071071 17 H 6.726564 6.570566 2.638504 2.606748 2.071060 18 H 2.393218 2.609642 2.180061 3.309169 2.469543 19 C 3.232090 3.210915 4.843874 5.047781 6.012215 20 H 4.066894 4.038539 4.711268 4.649916 5.995494 21 H 3.311395 3.737510 5.506088 5.755728 6.613456 22 H 3.729475 3.258262 5.545527 5.755491 6.690155 23 H 3.784345 3.726748 2.570592 2.490570 3.904645 11 12 13 14 15 11 C 0.000000 12 C 1.514568 0.000000 13 H 2.146493 1.092617 0.000000 14 H 2.161820 1.092012 1.770617 0.000000 15 H 2.161824 1.092010 1.770607 1.770745 0.000000 16 H 1.092149 2.172250 2.510226 3.079488 2.522722 17 H 1.092146 2.172255 2.510236 2.522722 3.079493 18 H 3.909206 4.635178 5.686880 4.598784 4.598798 19 C 7.218122 8.397029 9.315400 8.518090 8.468637 20 H 7.054756 8.353940 9.192563 8.565690 8.497313 21 H 7.840614 8.969593 9.903108 9.146206 8.922633 22 H 7.909733 9.067436 9.995310 9.084142 9.204225 23 H 4.884336 6.223586 7.028523 6.471120 6.455356 16 17 18 19 20 16 H 0.000000 17 H 1.761482 0.000000 18 H 4.373485 4.373472 0.000000 19 C 7.310115 7.367050 4.206134 0.000000 20 H 7.040064 7.122017 4.578975 1.088665 0.000000 21 H 7.852315 8.104161 4.714785 1.095088 1.769996 22 H 8.100685 7.964702 4.804495 1.095104 1.770028 23 H 4.913952 4.934535 3.075486 2.588316 2.190979 21 22 23 21 H 0.000000 22 H 1.775482 0.000000 23 H 3.373156 3.324592 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9097794 0.4818038 0.4341313 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8348605196 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001489 0.022321 -0.001581 Rot= 0.999963 0.004236 -0.000098 0.007430 Ang= 0.98 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 Symmetry not 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) = -479.923899794 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397858 0.004781137 -0.000238346 2 6 -0.001109605 -0.012635155 -0.000458957 3 7 0.000883578 0.005231490 0.001063650 4 6 0.000145209 -0.002032051 -0.000848656 5 1 -0.000015934 -0.000282098 -0.000156807 6 1 0.000488513 0.000152528 0.000503314 7 1 -0.000389770 -0.000336562 -0.000095794 8 6 -0.000243480 0.001408885 -0.000096127 9 8 0.000417261 -0.000257268 -0.000220774 10 8 -0.000083986 -0.000210066 0.000242943 11 6 -0.000105585 -0.000189621 -0.000088067 12 6 0.000064764 -0.000002722 0.000057835 13 1 0.000014702 0.000002307 -0.000015876 14 1 -0.000098296 -0.000127343 0.000056177 15 1 -0.000083230 0.000138992 0.000043046 16 1 0.000069983 0.000131387 -0.000087402 17 1 0.000107553 -0.000129445 -0.000014834 18 1 -0.000092241 0.000494291 0.000023568 19 6 -0.000361865 0.002292796 -0.000011033 20 1 -0.000021734 -0.000200405 0.000003351 21 1 -0.000161737 0.000094434 -0.000572039 22 1 0.000094277 -0.000130288 0.000464289 23 1 0.000083764 0.001804778 0.000446538 ------------------------------------------------------------------- Cartesian Forces: Max 0.012635155 RMS 0.001832038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004470962 RMS 0.000800373 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00576 0.01006 0.01014 0.01156 0.01375 Eigenvalues --- 0.01521 0.01624 0.02056 0.02176 0.02476 Eigenvalues --- 0.02666 0.05357 0.05662 0.05707 0.05805 Eigenvalues --- 0.07349 0.07387 0.07548 0.07562 0.11275 Eigenvalues --- 0.13615 0.15940 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21925 0.22000 0.22018 Eigenvalues --- 0.24952 0.24957 0.25000 0.25000 0.25000 Eigenvalues --- 0.30918 0.34249 0.34249 0.34258 0.34258 Eigenvalues --- 0.34513 0.34589 0.34589 0.34612 0.34612 Eigenvalues --- 0.34970 0.34971 0.35424 0.35975 0.37735 Eigenvalues --- 0.38008 0.38083 0.39513 0.52272 0.53687 Eigenvalues --- 0.55030 0.966691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.93028328D-04 EMin= 5.76207477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02798807 RMS(Int)= 0.00061003 Iteration 2 RMS(Cart)= 0.00110320 RMS(Int)= 0.00016111 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00016111 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000165 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56348 0.00006 0.00000 0.00010 0.00010 2.56359 R2 2.74802 0.00003 0.00000 0.00007 0.00007 2.74810 R3 2.04158 -0.00013 0.00000 -0.00035 -0.00035 2.04123 R4 2.55137 0.00043 0.00000 0.00078 0.00078 2.55214 R5 2.04986 0.00016 0.00000 0.00046 0.00046 2.05032 R6 2.74279 0.00030 0.00000 0.00078 0.00078 2.74356 R7 2.74392 -0.00021 0.00000 -0.00054 -0.00054 2.74337 R8 2.05747 -0.00011 0.00000 -0.00032 -0.00032 2.05715 R9 2.06975 -0.00035 0.00000 -0.00102 -0.00102 2.06874 R10 2.06976 -0.00030 0.00000 -0.00087 -0.00087 2.06889 R11 2.30060 -0.00049 0.00000 -0.00050 -0.00050 2.30010 R12 2.57694 -0.00019 0.00000 -0.00036 -0.00036 2.57658 R13 2.72225 0.00005 0.00000 0.00012 0.00012 2.72237 R14 2.86212 -0.00016 0.00000 -0.00053 -0.00053 2.86159 R15 2.06386 -0.00016 0.00000 -0.00048 -0.00048 2.06339 R16 2.06386 -0.00017 0.00000 -0.00048 -0.00048 2.06338 R17 2.06475 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R18 2.06360 -0.00017 0.00000 -0.00049 -0.00049 2.06311 R19 2.06360 -0.00017 0.00000 -0.00048 -0.00048 2.06312 R20 2.05728 0.00003 0.00000 0.00007 0.00007 2.05735 R21 2.06942 -0.00035 0.00000 -0.00101 -0.00101 2.06840 R22 2.06945 0.00015 0.00000 0.00044 0.00044 2.06989 A1 2.07374 0.00008 0.00000 0.00038 0.00033 2.07407 A2 2.15151 -0.00001 0.00000 -0.00002 -0.00007 2.15144 A3 2.05794 -0.00007 0.00000 -0.00036 -0.00042 2.05752 A4 2.21961 0.00088 0.00000 0.00498 0.00436 2.22397 A5 2.04334 0.00031 0.00000 0.00342 0.00279 2.04613 A6 2.01464 -0.00080 0.00000 -0.00193 -0.00256 2.01208 A7 2.09989 0.00014 0.00000 -0.00044 -0.00108 2.09880 A8 2.12107 -0.00076 0.00000 -0.00405 -0.00467 2.11640 A9 2.06062 0.00064 0.00000 0.00099 0.00035 2.06096 A10 1.90956 0.00004 0.00000 0.00008 0.00008 1.90964 A11 1.93811 0.00060 0.00000 0.00341 0.00341 1.94152 A12 1.93819 -0.00040 0.00000 -0.00199 -0.00199 1.93621 A13 1.89461 -0.00050 0.00000 -0.00412 -0.00412 1.89048 A14 1.89452 0.00030 0.00000 0.00257 0.00257 1.89709 A15 1.88779 -0.00005 0.00000 -0.00002 -0.00002 1.88777 A16 2.21139 -0.00000 0.00000 -0.00000 -0.00017 2.21122 A17 1.93759 0.00007 0.00000 0.00030 0.00013 1.93772 A18 2.13420 -0.00007 0.00000 -0.00030 -0.00047 2.13373 A19 2.02261 0.00003 0.00000 0.00011 0.00011 2.02272 A20 1.87929 0.00006 0.00000 0.00029 0.00029 1.87958 A21 1.90137 0.00003 0.00000 0.00052 0.00052 1.90190 A22 1.90136 -0.00005 0.00000 -0.00049 -0.00049 1.90088 A23 1.95238 -0.00005 0.00000 -0.00019 -0.00019 1.95219 A24 1.95239 -0.00000 0.00000 -0.00012 -0.00012 1.95227 A25 1.87618 0.00001 0.00000 -0.00001 -0.00001 1.87617 A26 1.91592 0.00004 0.00000 0.00029 0.00029 1.91621 A27 1.93784 -0.00002 0.00000 -0.00017 -0.00017 1.93767 A28 1.93785 -0.00002 0.00000 -0.00015 -0.00015 1.93770 A29 1.88997 -0.00001 0.00000 0.00000 0.00000 1.88997 A30 1.88996 -0.00000 0.00000 0.00003 0.00003 1.88999 A31 1.89094 0.00001 0.00000 0.00000 0.00000 1.89094 A32 1.91135 0.00003 0.00000 0.00020 0.00019 1.91154 A33 1.94016 -0.00091 0.00000 -0.00670 -0.00670 1.93347 A34 1.94016 0.00087 0.00000 0.00639 0.00639 1.94655 A35 1.89011 0.00008 0.00000 -0.00146 -0.00147 1.88864 A36 1.89013 -0.00008 0.00000 0.00157 0.00155 1.89169 A37 1.89053 0.00001 0.00000 0.00000 0.00001 1.89054 D1 3.08195 0.00234 0.00000 0.04793 0.04798 3.12993 D2 0.05965 -0.00172 0.00000 -0.02069 -0.02073 0.03891 D3 -0.05964 0.00193 0.00000 0.02850 0.02854 -0.03110 D4 -3.08195 -0.00213 0.00000 -0.04012 -0.04017 -3.12212 D5 -0.00000 -0.00034 0.00000 -0.01651 -0.01651 -0.01651 D6 3.14159 0.00023 0.00000 0.01760 0.01760 -3.12399 D7 3.14159 0.00005 0.00000 0.00188 0.00188 -3.13971 D8 -0.00000 0.00062 0.00000 0.03599 0.03599 0.03599 D9 0.20944 -0.00447 0.00000 0.00000 0.00000 0.20944 D10 -2.99442 -0.00420 0.00000 -0.06729 -0.06719 -3.06161 D11 -3.04976 -0.00040 0.00000 0.06796 0.06788 -2.98189 D12 0.02956 -0.00013 0.00000 0.00067 0.00069 0.03025 D13 3.11151 0.00007 0.00000 -0.04628 -0.04632 3.06519 D14 -1.08070 -0.00016 0.00000 -0.04921 -0.04925 -1.12995 D15 1.02059 -0.00009 0.00000 -0.04828 -0.04832 0.97227 D16 0.03006 -0.00014 0.00000 0.01890 0.01894 0.04900 D17 2.12104 -0.00037 0.00000 0.01597 0.01601 2.13705 D18 -2.06086 -0.00030 0.00000 0.01689 0.01694 -2.04392 D19 0.03045 0.00014 0.00000 0.03281 0.03278 0.06323 D20 2.11828 -0.00031 0.00000 0.02693 0.02691 2.14519 D21 -2.05742 -0.00033 0.00000 0.02672 0.02669 -2.03073 D22 3.11112 0.00038 0.00000 -0.03307 -0.03304 3.07809 D23 -1.08422 -0.00006 0.00000 -0.03895 -0.03891 -1.12314 D24 1.02325 -0.00008 0.00000 -0.03915 -0.03913 0.98412 D25 3.14159 -0.00042 0.00000 -0.02285 -0.02285 3.11874 D26 -0.00000 0.00012 0.00000 0.00950 0.00949 0.00949 D27 3.14159 -0.00000 0.00000 -0.00066 -0.00066 3.14093 D28 -1.02093 -0.00001 0.00000 -0.00041 -0.00041 -1.02134 D29 1.02092 -0.00001 0.00000 -0.00040 -0.00040 1.02052 D30 3.14159 0.00003 0.00000 0.00060 0.00060 -3.14099 D31 -1.05243 0.00003 0.00000 0.00069 0.00069 -1.05174 D32 1.05244 0.00002 0.00000 0.00047 0.00047 1.05291 D33 1.05303 -0.00002 0.00000 -0.00011 -0.00011 1.05292 D34 -3.14099 -0.00001 0.00000 -0.00003 -0.00003 -3.14102 D35 -1.03612 -0.00003 0.00000 -0.00024 -0.00024 -1.03637 D36 -1.05304 -0.00000 0.00000 0.00012 0.00012 -1.05292 D37 1.03612 0.00000 0.00000 0.00020 0.00020 1.03633 D38 3.14099 -0.00001 0.00000 -0.00001 -0.00001 3.14098 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.110876 0.001800 NO RMS Displacement 0.027923 0.001200 NO Predicted change in Energy=-3.057463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004246 -0.014678 -0.005810 2 6 0 0.008711 0.024366 1.350214 3 7 0 1.079574 -0.048839 2.169874 4 6 0 2.422307 0.075745 1.631955 5 1 0 3.141542 0.068902 2.449082 6 1 0 2.658494 -0.754599 0.958773 7 1 0 2.534763 1.010548 1.073293 8 6 0 -1.268036 0.065345 -0.705583 9 8 0 -2.371966 0.150939 -0.200127 10 8 0 -1.089578 -0.010424 -2.055196 11 6 0 -2.289368 0.029202 -2.851634 12 6 0 -1.879442 -0.065570 -4.306297 13 1 0 -2.766758 -0.037896 -4.943250 14 1 0 -1.231174 0.767313 -4.585544 15 1 0 -1.345559 -0.997380 -4.502835 16 1 0 -2.938170 -0.798304 -2.557477 17 1 0 -2.824351 0.957159 -2.639692 18 1 0 0.903850 -0.085270 -0.599532 19 6 0 0.922546 -0.092235 3.612434 20 1 0 -0.136668 -0.121502 3.862401 21 1 0 1.396911 -0.986871 4.027942 22 1 0 1.366460 0.786966 4.091716 23 1 0 -0.953587 0.077086 1.848602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356593 0.000000 3 N 2.427158 1.350536 0.000000 4 C 2.921895 2.430528 1.451831 0.000000 5 H 3.984483 3.320259 2.084114 1.088596 0.000000 6 H 2.919407 2.789510 2.111363 1.094728 1.769889 7 H 2.935825 2.725836 2.107692 1.094808 1.774168 8 C 1.454231 2.420344 3.713834 4.368389 5.421835 9 O 2.389889 2.843800 4.191651 5.132955 6.117500 10 O 2.323027 3.578305 4.749517 5.092724 6.180387 11 C 3.655312 4.789229 6.047429 6.504200 7.589067 12 C 4.695217 5.964003 7.120171 7.334020 8.418046 13 H 5.661918 6.878575 8.086465 8.376910 9.463930 14 H 4.807467 6.109215 7.186190 7.244549 8.312303 15 H 4.796969 6.093947 7.162824 7.279015 8.342672 16 H 3.972769 4.962958 6.249145 6.859302 7.923420 17 H 3.985319 4.981535 6.275714 6.822850 7.891546 18 H 1.080174 2.148209 2.775214 2.703917 3.784848 19 C 3.733762 2.442607 1.451730 2.489940 2.510636 20 H 3.872250 2.520614 2.085467 3.400317 3.574966 21 H 4.376737 3.181183 2.105475 2.814489 2.578991 22 H 4.391808 3.152915 2.115266 2.769670 2.522851 23 H 2.089188 1.084982 2.062235 3.382839 4.138928 6 7 8 9 10 6 H 0.000000 7 H 1.773179 0.000000 8 C 4.342813 4.303381 0.000000 9 O 5.241047 5.141645 1.217158 0.000000 10 O 4.866811 4.895475 1.363467 2.260937 0.000000 11 C 6.294036 6.296057 2.376964 2.655585 1.440618 12 C 6.984883 7.041536 3.654599 4.141266 2.386291 13 H 8.048658 8.087283 4.496070 4.763269 3.339842 14 H 6.941555 6.801756 3.943122 4.573095 2.650960 15 H 6.776470 7.083917 3.943921 4.570059 2.651517 16 H 6.609734 6.812301 2.639082 2.603603 2.071313 17 H 6.777954 6.519909 2.637845 2.608854 2.070577 18 H 2.440305 2.580511 2.179683 3.308517 2.469477 19 C 3.239469 3.203532 4.844456 5.044657 6.014762 20 H 4.079804 4.024576 4.709712 4.644881 5.994859 21 H 3.326461 3.743574 5.533115 5.777163 6.643842 22 H 3.723050 3.244349 5.520451 5.727152 6.667269 23 H 3.811906 3.693378 2.573495 2.492899 3.907146 11 12 13 14 15 11 C 0.000000 12 C 1.514287 0.000000 13 H 2.146453 1.092614 0.000000 14 H 2.161256 1.091753 1.770405 0.000000 15 H 2.161275 1.091754 1.770418 1.770330 0.000000 16 H 1.091897 2.171675 2.509883 3.078644 2.521995 17 H 1.091893 2.171727 2.509946 2.522021 3.078692 18 H 3.909183 4.635430 5.687134 4.601470 4.596473 19 C 7.219094 8.399890 9.317384 8.519635 8.474738 20 H 7.052311 8.352725 9.190421 8.564795 8.497397 21 H 7.870808 9.002379 9.935742 9.174755 8.960770 22 H 7.883488 9.043744 9.969678 9.057755 9.187232 23 H 4.886596 6.225780 7.030651 6.477013 6.453593 16 17 18 19 20 16 H 0.000000 17 H 1.761070 0.000000 18 H 4.370708 4.375888 0.000000 19 C 7.312419 7.364071 4.212013 0.000000 20 H 7.037138 7.117891 4.581794 1.088703 0.000000 21 H 7.886459 8.127463 4.740201 1.094551 1.768653 22 H 8.078038 7.931186 4.794018 1.095338 1.771241 23 H 4.911050 4.941565 3.077302 2.580630 2.182242 21 22 23 21 H 0.000000 22 H 1.775244 0.000000 23 H 3.377332 3.304256 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9187111 0.4813784 0.4338646 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7973483435 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.61D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001789 -0.014489 -0.001441 Rot= 0.999999 -0.000866 -0.000045 0.001046 Ang= -0.16 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 Symmetry not 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) = -479.924179483 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795994 0.005365928 0.000436419 2 6 -0.001121882 -0.006076625 -0.000423593 3 7 0.000276573 0.004872088 0.000219484 4 6 0.000289364 -0.002726633 -0.000604310 5 1 0.000037761 -0.000145492 0.000032068 6 1 0.000149833 0.000034222 0.000185174 7 1 -0.000228860 0.000010678 -0.000132879 8 6 -0.000587256 -0.004394418 0.000091727 9 8 0.000203572 0.001646670 -0.000063106 10 8 0.000138395 0.001066113 0.000007298 11 6 -0.000037246 0.000189621 -0.000042027 12 6 0.000028619 0.000024344 0.000020810 13 1 0.000000192 -0.000008751 0.000006273 14 1 -0.000000978 -0.000001282 -0.000013123 15 1 -0.000000013 -0.000001409 -0.000006497 16 1 0.000071827 -0.000016040 0.000072212 17 1 -0.000054032 -0.000017607 -0.000047177 18 1 0.000101439 -0.000041639 0.000010120 19 6 -0.000083142 0.000548239 0.000183428 20 1 0.000035449 -0.000100425 0.000006531 21 1 -0.000017350 0.000092208 0.000209755 22 1 0.000009442 0.000076237 -0.000142481 23 1 -0.000007702 -0.000396028 -0.000006107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076625 RMS 0.001341169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227530 RMS 0.000585303 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-04 DEPred=-3.06D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3185D-01 Trust test= 9.15D-01 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.00723 0.01008 0.01049 0.01156 Eigenvalues --- 0.01378 0.01976 0.02130 0.02187 0.02658 Eigenvalues --- 0.04204 0.05366 0.05664 0.05708 0.05804 Eigenvalues --- 0.07344 0.07378 0.07549 0.07611 0.11275 Eigenvalues --- 0.13623 0.15892 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16287 0.21925 0.21999 0.22375 Eigenvalues --- 0.24758 0.24825 0.24992 0.25000 0.25007 Eigenvalues --- 0.30918 0.34239 0.34249 0.34253 0.34265 Eigenvalues --- 0.34513 0.34588 0.34589 0.34612 0.34612 Eigenvalues --- 0.34971 0.34973 0.35425 0.35980 0.37736 Eigenvalues --- 0.38036 0.38071 0.39513 0.52269 0.53759 Eigenvalues --- 0.55007 0.966531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.18016327D-04 EMin= 5.76211233D-03 Quartic linear search produced a step of -0.05186. Iteration 1 RMS(Cart)= 0.06126116 RMS(Int)= 0.00137857 Iteration 2 RMS(Cart)= 0.00283868 RMS(Int)= 0.00026729 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00026729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026729 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000368 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000397 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56359 -0.00059 -0.00001 -0.00094 -0.00094 2.56265 R2 2.74810 0.00011 -0.00000 0.00033 0.00033 2.74843 R3 2.04123 0.00008 0.00002 -0.00005 -0.00003 2.04120 R4 2.55214 0.00020 -0.00004 0.00093 0.00089 2.55303 R5 2.05032 -0.00002 -0.00002 0.00031 0.00028 2.05060 R6 2.74356 0.00018 -0.00004 0.00103 0.00099 2.74455 R7 2.74337 0.00024 0.00003 0.00018 0.00021 2.74358 R8 2.05715 0.00005 0.00002 -0.00011 -0.00009 2.05706 R9 2.06874 -0.00011 0.00005 -0.00106 -0.00101 2.06773 R10 2.06889 0.00005 0.00005 -0.00051 -0.00047 2.06842 R11 2.30010 -0.00009 0.00003 -0.00047 -0.00045 2.29965 R12 2.57658 -0.00005 0.00002 -0.00036 -0.00034 2.57624 R13 2.72237 0.00000 -0.00001 0.00010 0.00010 2.72247 R14 2.86159 -0.00000 0.00003 -0.00040 -0.00038 2.86121 R15 2.06339 -0.00001 0.00002 -0.00039 -0.00037 2.06302 R16 2.06338 0.00000 0.00002 -0.00036 -0.00033 2.06305 R17 2.06474 -0.00000 0.00000 -0.00002 -0.00002 2.06472 R18 2.06311 0.00000 0.00003 -0.00037 -0.00034 2.06277 R19 2.06312 0.00000 0.00003 -0.00036 -0.00034 2.06278 R20 2.05735 -0.00003 -0.00000 -0.00003 -0.00003 2.05732 R21 2.06840 -0.00000 0.00005 -0.00078 -0.00072 2.06768 R22 2.06989 0.00000 -0.00002 0.00034 0.00032 2.07021 A1 2.07407 0.00004 -0.00002 0.00040 0.00038 2.07445 A2 2.15144 -0.00008 0.00000 -0.00052 -0.00051 2.15093 A3 2.05752 0.00005 0.00002 -0.00000 0.00002 2.05754 A4 2.22397 -0.00059 -0.00023 0.00033 -0.00011 2.22386 A5 2.04613 0.00038 -0.00014 0.00287 0.00251 2.04864 A6 2.01208 0.00028 0.00013 -0.00134 -0.00142 2.01066 A7 2.09880 -0.00015 0.00006 -0.00246 -0.00309 2.09572 A8 2.11640 -0.00010 0.00024 -0.00499 -0.00541 2.11099 A9 2.06096 0.00031 -0.00002 -0.00063 -0.00134 2.05963 A10 1.90964 0.00001 -0.00000 0.00014 0.00013 1.90977 A11 1.94152 0.00019 -0.00018 0.00348 0.00330 1.94482 A12 1.93621 -0.00027 0.00010 -0.00293 -0.00282 1.93339 A13 1.89048 -0.00016 0.00021 -0.00441 -0.00419 1.88629 A14 1.89709 0.00021 -0.00013 0.00352 0.00339 1.90048 A15 1.88777 0.00004 0.00000 0.00018 0.00018 1.88795 A16 2.21122 0.00004 0.00001 0.00098 -0.00035 2.21087 A17 1.93772 -0.00006 -0.00001 0.00088 -0.00046 1.93725 A18 2.13373 0.00008 0.00002 0.00097 -0.00034 2.13339 A19 2.02272 0.00001 -0.00001 0.00011 0.00010 2.02282 A20 1.87958 -0.00002 -0.00002 0.00012 0.00011 1.87969 A21 1.90190 -0.00009 -0.00003 -0.00069 -0.00071 1.90118 A22 1.90088 0.00009 0.00003 0.00054 0.00057 1.90144 A23 1.95219 0.00007 0.00001 0.00008 0.00009 1.95228 A24 1.95227 -0.00004 0.00001 -0.00009 -0.00009 1.95218 A25 1.87617 -0.00000 0.00000 0.00003 0.00003 1.87621 A26 1.91621 -0.00001 -0.00001 0.00012 0.00011 1.91631 A27 1.93767 0.00002 0.00001 0.00001 0.00002 1.93770 A28 1.93770 0.00001 0.00001 -0.00008 -0.00007 1.93763 A29 1.88997 -0.00000 -0.00000 -0.00001 -0.00001 1.88997 A30 1.88999 -0.00000 -0.00000 -0.00005 -0.00005 1.88994 A31 1.89094 -0.00001 -0.00000 -0.00000 -0.00000 1.89094 A32 1.91154 0.00001 -0.00001 0.00021 0.00020 1.91174 A33 1.93347 0.00037 0.00035 -0.00273 -0.00239 1.93108 A34 1.94655 -0.00030 -0.00033 0.00290 0.00257 1.94912 A35 1.88864 -0.00013 0.00008 -0.00154 -0.00147 1.88717 A36 1.89169 0.00009 -0.00008 0.00134 0.00126 1.89294 A37 1.89054 -0.00004 -0.00000 -0.00023 -0.00023 1.89031 D1 3.12993 0.00062 -0.00249 0.02603 0.02355 -3.12971 D2 0.03891 -0.00102 0.00108 -0.02095 -0.01989 0.01902 D3 -0.03110 0.00079 -0.00148 0.01880 0.01732 -0.01377 D4 -3.12212 -0.00086 0.00208 -0.02819 -0.02611 3.13496 D5 -0.01651 0.00115 0.00086 0.05129 0.05212 0.03561 D6 -3.12399 -0.00098 -0.00091 -0.04261 -0.04350 3.11570 D7 -3.13971 0.00100 -0.00010 0.05814 0.05801 -3.08170 D8 0.03599 -0.00114 -0.00187 -0.03576 -0.03760 -0.00161 D9 0.20944 -0.00323 -0.00000 0.00000 -0.00000 0.20944 D10 -3.06161 -0.00267 0.00348 -0.07424 -0.07066 -3.13227 D11 -2.98189 -0.00161 -0.00352 0.04630 0.04272 -2.93916 D12 0.03025 -0.00105 -0.00004 -0.02794 -0.02794 0.00231 D13 3.06519 0.00025 0.00240 -0.05122 -0.04885 3.01634 D14 -1.12995 0.00017 0.00255 -0.05443 -0.05190 -1.18186 D15 0.97227 0.00016 0.00251 -0.05385 -0.05137 0.92090 D16 0.04900 -0.00027 -0.00098 0.02101 0.02006 0.06906 D17 2.13705 -0.00035 -0.00083 0.01781 0.01700 2.15405 D18 -2.04392 -0.00036 -0.00088 0.01839 0.01754 -2.02638 D19 0.06323 -0.00025 -0.00170 0.04137 0.03966 0.10289 D20 2.14519 -0.00017 -0.00140 0.03791 0.03650 2.18169 D21 -2.03073 -0.00017 -0.00138 0.03771 0.03631 -1.99443 D22 3.07809 0.00027 0.00171 -0.03143 -0.02970 3.04838 D23 -1.12314 0.00035 0.00202 -0.03490 -0.03286 -1.15600 D24 0.98412 0.00035 0.00203 -0.03510 -0.03305 0.95107 D25 3.11874 0.00108 0.00119 0.04217 0.04334 -3.12111 D26 0.00949 -0.00095 -0.00049 -0.04685 -0.04732 -0.03783 D27 3.14093 -0.00001 0.00003 -0.00066 -0.00062 3.14031 D28 -1.02134 0.00000 0.00002 -0.00089 -0.00087 -1.02221 D29 1.02052 -0.00001 0.00002 -0.00093 -0.00091 1.01961 D30 -3.14099 -0.00006 -0.00003 -0.00072 -0.00075 3.14145 D31 -1.05174 -0.00006 -0.00004 -0.00064 -0.00067 -1.05242 D32 1.05291 -0.00005 -0.00002 -0.00069 -0.00071 1.05220 D33 1.05292 0.00003 0.00001 0.00000 0.00001 1.05293 D34 -3.14102 0.00003 0.00000 0.00008 0.00008 -3.14094 D35 -1.03637 0.00004 0.00001 0.00003 0.00005 -1.03632 D36 -1.05292 0.00001 -0.00001 -0.00003 -0.00004 -1.05295 D37 1.03633 0.00001 -0.00001 0.00005 0.00004 1.03637 D38 3.14098 0.00002 0.00000 0.00000 0.00000 3.14098 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.175810 0.001800 NO RMS Displacement 0.061462 0.001200 NO Predicted change in Energy=-2.176638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000154 -0.099924 -0.002217 2 6 0 0.006686 -0.051018 1.352981 3 7 0 1.081392 -0.090872 2.170686 4 6 0 2.417965 0.064677 1.624148 5 1 0 3.136584 0.132463 2.438965 6 1 0 2.695178 -0.788047 0.997031 7 1 0 2.485453 0.972066 1.015745 8 6 0 -1.273292 -0.027689 -0.701082 9 8 0 -2.372275 0.109896 -0.196895 10 8 0 -1.091583 -0.057811 -2.051870 11 6 0 -2.287464 0.034694 -2.849890 12 6 0 -1.874298 -0.014307 -4.305690 13 1 0 -2.758604 0.053474 -4.943808 14 1 0 -1.209585 0.815697 -4.552228 15 1 0 -1.357420 -0.948069 -4.534744 16 1 0 -2.952591 -0.790489 -2.588172 17 1 0 -2.805570 0.964071 -2.605604 18 1 0 0.899555 -0.167343 -0.596580 19 6 0 0.924442 -0.039835 3.613117 20 1 0 -0.133955 -0.075566 3.865626 21 1 0 1.416121 -0.895775 4.085158 22 1 0 1.350741 0.877215 4.034332 23 1 0 -0.952889 0.022492 1.854301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356095 0.000000 3 N 2.427069 1.351007 0.000000 4 C 2.918556 2.429235 1.452353 0.000000 5 H 3.981277 3.318024 2.084626 1.088547 0.000000 6 H 2.955532 2.810321 2.113723 1.094194 1.766734 7 H 2.891734 2.702724 2.105971 1.094561 1.776080 8 C 1.454405 2.420343 3.714239 4.363554 5.415953 9 O 2.389632 2.843847 4.192083 5.124904 6.107028 10 O 2.322658 3.577604 4.748988 5.083801 6.170996 11 C 3.655210 4.789008 6.047408 6.492995 7.576400 12 C 4.694761 5.963220 7.119368 7.320706 8.403620 13 H 5.661589 6.878030 8.085939 8.362717 9.448005 14 H 4.796294 6.091141 7.160168 7.202137 8.260313 15 H 4.806887 6.109893 7.186472 7.294596 8.366375 16 H 3.985316 4.983656 6.277675 6.878795 7.949968 17 H 3.972630 4.960805 6.247745 6.781226 7.838905 18 H 1.080156 2.147448 2.774288 2.700192 3.782686 19 C 3.732098 2.439389 1.451842 2.489485 2.510357 20 H 3.870244 2.516698 2.085695 3.399440 3.574222 21 H 4.398292 3.188246 2.103596 2.825373 2.593688 22 H 4.367220 3.139705 2.117290 2.758292 2.507805 23 H 2.090439 1.085132 2.061856 3.378966 4.132519 6 7 8 9 10 6 H 0.000000 7 H 1.772663 0.000000 8 C 4.382977 4.251491 0.000000 9 O 5.283071 5.080488 1.216921 0.000000 10 O 4.916157 4.823494 1.363288 2.260361 0.000000 11 C 6.348420 6.213094 2.376934 2.655416 1.440669 12 C 7.042558 6.949678 3.654393 4.140725 2.386260 13 H 8.108357 7.991259 4.495939 4.762942 3.339857 14 H 6.972334 6.684316 3.942929 4.562777 2.651176 15 H 6.859278 7.018726 3.943494 4.578882 2.651017 16 H 6.689618 6.757747 2.638753 2.620241 2.070698 17 H 6.804934 6.411642 2.637929 2.592149 2.070897 18 H 2.479745 2.532374 2.179837 3.307791 2.468703 19 C 3.246419 3.194846 4.841745 5.040531 6.013049 20 H 4.091511 4.010069 4.706931 4.642042 5.994508 21 H 3.344267 3.748813 5.558291 5.805109 6.682355 22 H 3.715617 3.226211 5.488947 5.687962 6.624279 23 H 3.834095 3.664296 2.575880 2.495937 3.909457 11 12 13 14 15 11 C 0.000000 12 C 1.514087 0.000000 13 H 2.146349 1.092605 0.000000 14 H 2.160959 1.091573 1.770248 0.000000 15 H 2.160912 1.091577 1.770237 1.770038 0.000000 16 H 1.091704 2.171414 2.509766 3.078217 2.521616 17 H 1.091719 2.171355 2.509699 2.521613 3.078149 18 H 3.908365 4.634131 5.685884 4.589334 4.605714 19 C 7.217504 8.398875 9.316356 8.482857 8.509960 20 H 7.053221 8.354816 9.193017 8.532972 8.533718 21 H 7.916894 9.055946 9.992578 9.188466 9.055273 22 H 7.831915 8.986192 9.908192 8.960361 9.170325 23 H 4.889852 6.228630 7.033907 6.460548 6.474993 16 17 18 19 20 16 H 0.000000 17 H 1.760794 0.000000 18 H 4.381070 4.363969 0.000000 19 C 7.351929 7.320745 4.211702 0.000000 20 H 7.078654 7.077796 4.581250 1.088688 0.000000 21 H 7.976845 8.126992 4.766144 1.094168 1.767391 22 H 8.072017 7.833978 4.768650 1.095506 1.772167 23 H 4.939161 4.920340 3.078052 2.573265 2.173867 21 22 23 21 H 0.000000 22 H 1.774923 0.000000 23 H 3.381146 3.284783 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9170549 0.4820262 0.4342935 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9268556738 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.63D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000823 -0.037076 0.001803 Rot= 0.999995 -0.001783 -0.000063 -0.002462 Ang= -0.35 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 Symmetry not 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) = -479.924017548 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402398 0.000790797 0.000553492 2 6 -0.000945553 -0.002561386 -0.000307416 3 7 -0.000030436 0.004755581 -0.000060186 4 6 0.000473512 -0.003051973 -0.000179596 5 1 0.000018757 0.000096265 0.000128867 6 1 -0.000269796 -0.000164854 -0.000181460 7 1 0.000118781 0.000243651 -0.000059736 8 6 0.000727870 0.008851733 -0.000408798 9 8 -0.000575395 -0.003723693 0.000288751 10 8 -0.000152790 -0.002771855 -0.000084276 11 6 0.000019329 0.000087020 0.000004782 12 6 -0.000040093 -0.000106746 -0.000017235 13 1 -0.000007716 0.000019722 0.000010335 14 1 0.000065202 0.000096644 -0.000028189 15 1 0.000059207 -0.000091428 -0.000054103 16 1 -0.000116357 -0.000093767 -0.000022184 17 1 0.000008820 0.000081724 0.000108254 18 1 0.000062305 -0.000612103 -0.000008761 19 6 0.000190233 -0.000336430 0.000469555 20 1 0.000044589 -0.000017563 0.000011021 21 1 0.000167267 0.000136099 0.000433766 22 1 -0.000138726 0.000180451 -0.000329877 23 1 -0.000081408 -0.001807889 -0.000267009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008851733 RMS 0.001458106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617635 RMS 0.000740229 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 2 out of 31 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 1 2 3 DE= 1.62D-04 DEPred=-2.18D-04 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.98D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00563 0.00576 0.01022 0.01047 0.01156 Eigenvalues --- 0.01379 0.02085 0.02179 0.02657 0.03380 Eigenvalues --- 0.05351 0.05664 0.05708 0.05803 0.06739 Eigenvalues --- 0.07337 0.07374 0.07548 0.07629 0.11276 Eigenvalues --- 0.13632 0.15909 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16373 0.21926 0.21999 0.22475 Eigenvalues --- 0.24511 0.24561 0.24975 0.25000 0.25007 Eigenvalues --- 0.30919 0.34236 0.34250 0.34254 0.34271 Eigenvalues --- 0.34513 0.34589 0.34591 0.34612 0.34615 Eigenvalues --- 0.34971 0.34975 0.35429 0.35981 0.37739 Eigenvalues --- 0.38060 0.38078 0.39513 0.52270 0.53769 Eigenvalues --- 0.55003 0.966521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.61115397D-04. DidBck=T Rises=T En-DIIS coefs: 0.43054 0.56946 Iteration 1 RMS(Cart)= 0.03135653 RMS(Int)= 0.00033503 Iteration 2 RMS(Cart)= 0.00100710 RMS(Int)= 0.00007349 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007349 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000197 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56265 -0.00044 0.00054 -0.00102 -0.00049 2.56216 R2 2.74843 0.00022 -0.00019 0.00043 0.00024 2.74867 R3 2.04120 0.00009 0.00002 0.00017 0.00019 2.04139 R4 2.55303 0.00054 -0.00051 0.00077 0.00026 2.55329 R5 2.05060 -0.00017 -0.00016 -0.00010 -0.00026 2.05034 R6 2.74455 0.00012 -0.00056 0.00061 0.00005 2.74459 R7 2.74358 0.00055 -0.00012 0.00083 0.00070 2.74429 R8 2.05706 0.00011 0.00005 0.00014 0.00020 2.05725 R9 2.06773 0.00016 0.00057 -0.00028 0.00029 2.06802 R10 2.06842 0.00024 0.00027 0.00016 0.00043 2.06885 R11 2.29965 0.00022 0.00025 -0.00010 0.00015 2.29980 R12 2.57624 0.00012 0.00019 -0.00006 0.00013 2.57637 R13 2.72247 0.00001 -0.00005 0.00004 -0.00001 2.72246 R14 2.86121 0.00011 0.00021 0.00000 0.00022 2.86143 R15 2.06302 0.00014 0.00021 0.00001 0.00022 2.06324 R16 2.06305 0.00009 0.00019 -0.00001 0.00018 2.06323 R17 2.06472 0.00000 0.00001 -0.00001 0.00000 2.06473 R18 2.06277 0.00012 0.00019 0.00001 0.00021 2.06298 R19 2.06278 0.00012 0.00019 0.00001 0.00020 2.06299 R20 2.05732 -0.00004 0.00002 -0.00008 -0.00007 2.05725 R21 2.06768 0.00016 0.00041 -0.00007 0.00034 2.06802 R22 2.07021 -0.00003 -0.00018 0.00007 -0.00011 2.07010 A1 2.07445 0.00007 -0.00022 0.00034 0.00010 2.07455 A2 2.15093 -0.00006 0.00029 -0.00040 -0.00012 2.15080 A3 2.05754 0.00001 -0.00001 0.00025 0.00022 2.05777 A4 2.22386 -0.00076 0.00006 -0.00243 -0.00234 2.22152 A5 2.04864 0.00010 -0.00143 0.00141 0.00001 2.04865 A6 2.01066 0.00066 0.00081 0.00101 0.00185 2.01251 A7 2.09572 -0.00015 0.00176 -0.00183 0.00032 2.09604 A8 2.11099 0.00031 0.00308 -0.00182 0.00165 2.11264 A9 2.05963 -0.00003 0.00076 -0.00164 -0.00048 2.05915 A10 1.90977 -0.00003 -0.00008 0.00005 -0.00003 1.90974 A11 1.94482 -0.00040 -0.00188 0.00059 -0.00129 1.94353 A12 1.93339 0.00017 0.00161 -0.00120 0.00040 1.93379 A13 1.88629 0.00026 0.00239 -0.00125 0.00114 1.88743 A14 1.90048 -0.00007 -0.00193 0.00160 -0.00033 1.90015 A15 1.88795 0.00008 -0.00010 0.00025 0.00014 1.88809 A16 2.21087 0.00009 0.00020 0.00026 0.00058 2.21145 A17 1.93725 0.00003 0.00026 -0.00002 0.00037 1.93762 A18 2.13339 0.00013 0.00020 0.00039 0.00071 2.13410 A19 2.02282 0.00003 -0.00006 0.00008 0.00002 2.02284 A20 1.87969 -0.00005 -0.00006 -0.00009 -0.00015 1.87954 A21 1.90118 0.00008 0.00041 -0.00046 -0.00006 1.90113 A22 1.90144 -0.00008 -0.00032 0.00028 -0.00004 1.90140 A23 1.95228 -0.00006 -0.00005 0.00003 -0.00002 1.95226 A24 1.95218 0.00011 0.00005 0.00019 0.00024 1.95242 A25 1.87621 -0.00001 -0.00002 0.00005 0.00003 1.87623 A26 1.91631 -0.00003 -0.00006 -0.00009 -0.00015 1.91616 A27 1.93770 -0.00001 -0.00001 0.00004 0.00002 1.93772 A28 1.93763 0.00006 0.00004 0.00014 0.00018 1.93781 A29 1.88997 0.00000 0.00000 -0.00006 -0.00006 1.88991 A30 1.88994 -0.00000 0.00003 -0.00003 -0.00000 1.88994 A31 1.89094 -0.00001 0.00000 -0.00000 -0.00000 1.89094 A32 1.91174 0.00002 -0.00011 0.00012 0.00000 1.91174 A33 1.93108 0.00072 0.00136 0.00209 0.00345 1.93453 A34 1.94912 -0.00065 -0.00146 -0.00168 -0.00314 1.94598 A35 1.88717 -0.00011 0.00083 -0.00040 0.00043 1.88760 A36 1.89294 0.00006 -0.00072 0.00011 -0.00060 1.89234 A37 1.89031 -0.00004 0.00013 -0.00025 -0.00011 1.89019 D1 -3.12971 -0.00012 -0.01341 -0.00899 -0.02240 3.13108 D2 0.01902 -0.00038 0.01133 -0.00477 0.00656 0.02558 D3 -0.01377 0.00037 -0.00987 0.00022 -0.00965 -0.02342 D4 3.13496 0.00011 0.01487 0.00444 0.01931 -3.12892 D5 0.03561 -0.00215 -0.02968 -0.00050 -0.03018 0.00543 D6 3.11570 0.00249 0.02477 0.01108 0.03585 -3.13163 D7 -3.08170 -0.00262 -0.03304 -0.00921 -0.04224 -3.12394 D8 -0.00161 0.00202 0.02141 0.00238 0.02379 0.02218 D9 0.20944 -0.00245 0.00000 0.00000 0.00000 0.20944 D10 -3.13227 -0.00168 0.04024 -0.03127 0.00892 -3.12336 D11 -2.93916 -0.00220 -0.02433 -0.00414 -0.02845 -2.96761 D12 0.00231 -0.00143 0.01591 -0.03541 -0.01953 -0.01722 D13 3.01634 0.00043 0.02782 -0.02001 0.00782 3.02416 D14 -1.18186 0.00049 0.02956 -0.02116 0.00841 -1.17345 D15 0.92090 0.00044 0.02925 -0.02127 0.00799 0.92889 D16 0.06906 -0.00035 -0.01142 0.01037 -0.00106 0.06800 D17 2.15405 -0.00030 -0.00968 0.00922 -0.00048 2.15358 D18 -2.02638 -0.00035 -0.00999 0.00911 -0.00089 -2.02727 D19 0.10289 -0.00042 -0.02258 0.02332 0.00075 0.10363 D20 2.18169 -0.00010 -0.02078 0.02418 0.00341 2.18510 D21 -1.99443 -0.00010 -0.02068 0.02417 0.00351 -1.99092 D22 3.04838 0.00032 0.01691 -0.00734 0.00956 3.05794 D23 -1.15600 0.00064 0.01871 -0.00648 0.01222 -1.14377 D24 0.95107 0.00064 0.01882 -0.00649 0.01232 0.96339 D25 -3.12111 -0.00210 -0.02468 -0.00335 -0.02803 3.13405 D26 -0.03783 0.00230 0.02695 0.00763 0.03458 -0.00325 D27 3.14031 0.00004 0.00035 0.00002 0.00037 3.14068 D28 -1.02221 -0.00000 0.00049 -0.00027 0.00023 -1.02198 D29 1.01961 -0.00001 0.00052 -0.00031 0.00021 1.01982 D30 3.14145 0.00005 0.00043 -0.00041 0.00002 3.14146 D31 -1.05242 0.00002 0.00038 -0.00052 -0.00014 -1.05255 D32 1.05220 0.00004 0.00041 -0.00041 -0.00000 1.05220 D33 1.05293 0.00001 -0.00000 0.00020 0.00019 1.05312 D34 -3.14094 -0.00002 -0.00005 0.00009 0.00004 -3.14090 D35 -1.03632 -0.00000 -0.00003 0.00020 0.00018 -1.03614 D36 -1.05295 -0.00001 0.00002 -0.00002 0.00000 -1.05295 D37 1.03637 -0.00004 -0.00002 -0.00013 -0.00015 1.03622 D38 3.14098 -0.00003 -0.00000 -0.00001 -0.00001 3.14097 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.114401 0.001800 NO RMS Displacement 0.031380 0.001200 NO Predicted change in Energy=-2.831900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001860 -0.043370 -0.002698 2 6 0 0.005766 -0.015019 1.352837 3 7 0 1.079722 -0.083765 2.169834 4 6 0 2.418798 0.059639 1.626044 5 1 0 3.138780 0.095963 2.441804 6 1 0 2.678794 -0.784081 0.979407 7 1 0 2.503173 0.979288 1.038093 8 6 0 -1.270939 0.030331 -0.702852 9 8 0 -2.374479 0.123020 -0.198175 10 8 0 -1.090091 -0.023464 -2.053090 11 6 0 -2.288215 0.031956 -2.851170 12 6 0 -1.875481 -0.039261 -4.306294 13 1 0 -2.761485 0.000142 -4.944441 14 1 0 -1.225663 0.797237 -4.570456 15 1 0 -1.342453 -0.968320 -4.517264 16 1 0 -2.938484 -0.799462 -2.571957 17 1 0 -2.822366 0.956890 -2.624821 18 1 0 0.902302 -0.106804 -0.596111 19 6 0 0.924890 -0.063598 3.613631 20 1 0 -0.133459 -0.095293 3.866724 21 1 0 1.410583 -0.931891 4.069447 22 1 0 1.358522 0.842200 4.051238 23 1 0 -0.955327 0.037662 1.853577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355837 0.000000 3 N 2.425554 1.351144 0.000000 4 C 2.916333 2.429597 1.452377 0.000000 5 H 3.979356 3.318727 2.084704 1.088650 0.000000 6 H 2.946041 2.806419 2.112958 1.094349 1.767674 7 H 2.895797 2.706428 2.106450 1.094787 1.776138 8 C 1.454533 2.420308 3.713617 4.363344 5.416530 9 O 2.390165 2.844339 4.193058 5.129065 6.112795 10 O 2.323114 3.577892 4.748137 5.084804 6.172656 11 C 3.655669 4.789388 6.047055 6.496321 7.581026 12 C 4.695249 5.963677 7.118668 7.324154 8.408206 13 H 5.662048 6.878490 8.085469 8.367206 9.454043 14 H 4.803941 6.104227 7.177916 7.226532 8.289267 15 H 4.800418 6.097915 7.167053 7.276258 8.345225 16 H 3.977234 4.968699 6.256419 6.860156 7.929233 17 H 3.981495 4.976415 6.268809 6.807695 7.870651 18 H 1.080258 2.147231 2.771725 2.695447 3.777814 19 C 3.732322 2.440970 1.452215 2.489468 2.509970 20 H 3.872135 2.519018 2.085995 3.399804 3.574147 21 H 4.399583 3.192825 2.106494 2.823092 2.586962 22 H 4.365680 3.137856 2.115377 2.760101 2.513258 23 H 2.090102 1.084995 2.063053 3.381860 4.136560 6 7 8 9 10 6 H 0.000000 7 H 1.773064 0.000000 8 C 4.369628 4.263253 0.000000 9 O 5.267362 5.104219 1.217001 0.000000 10 O 4.896842 4.844839 1.363356 2.260933 0.000000 11 C 6.325379 6.243493 2.376999 2.655958 1.440661 12 C 7.016752 6.983732 3.654463 4.141494 2.386213 13 H 8.081065 8.029076 4.495966 4.763603 3.339764 14 H 6.967520 6.737446 3.943165 4.570688 2.651238 15 H 6.813058 7.031643 3.943621 4.572813 2.651149 16 H 6.645768 6.768164 2.638714 2.608431 2.070737 17 H 6.803249 6.463653 2.638068 2.604717 2.070929 18 H 2.469187 2.532391 2.180177 3.308847 2.469688 19 C 3.245676 3.195620 4.843812 5.044852 6.014439 20 H 4.088985 4.013441 4.710698 4.646853 5.997041 21 H 3.343434 3.746393 5.557991 5.801045 6.675632 22 H 3.718071 3.226153 5.493139 5.701757 6.633845 23 H 3.827044 3.675989 2.575849 2.496191 3.909468 11 12 13 14 15 11 C 0.000000 12 C 1.514202 0.000000 13 H 2.146341 1.092606 0.000000 14 H 2.161161 1.091684 1.770302 0.000000 15 H 2.161223 1.091685 1.770324 1.770214 0.000000 16 H 1.091818 2.171591 2.509856 3.078506 2.521913 17 H 1.091812 2.171695 2.509923 2.521993 3.078622 18 H 3.909468 4.635309 5.687068 4.597928 4.599627 19 C 7.219891 8.400469 9.318477 8.505598 8.489453 20 H 7.056151 8.356793 9.195230 8.554270 8.515579 21 H 7.906013 9.041461 9.976222 9.197151 9.017324 22 H 7.848466 9.004670 9.930043 9.000758 9.164740 23 H 4.889915 6.228692 7.033965 6.474429 6.461383 16 17 18 19 20 16 H 0.000000 17 H 1.760980 0.000000 18 H 4.374400 4.372672 0.000000 19 C 7.329983 7.348578 4.210024 0.000000 20 H 7.058373 7.104749 4.581466 1.088652 0.000000 21 H 7.939783 8.142393 4.765138 1.094348 1.767783 22 H 8.063871 7.877991 4.765144 1.095448 1.771706 23 H 4.921284 4.938306 3.077763 2.577452 2.178510 21 22 23 21 H 0.000000 22 H 1.774947 0.000000 23 H 3.383436 3.291032 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9180555 0.4818284 0.4340702 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8737049309 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.53D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000037 0.018602 -0.000716 Rot= 0.999999 0.000508 0.000049 0.001365 Ang= 0.17 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 Symmetry not 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) = -479.924320022 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305038 0.003353505 -0.000057724 2 6 -0.000579410 -0.004605612 -0.000096614 3 7 -0.000013648 0.004712511 0.000427106 4 6 0.000288402 -0.002758868 -0.000297438 5 1 -0.000019971 0.000065019 0.000047605 6 1 -0.000199468 -0.000060793 -0.000099805 7 1 0.000131233 0.000111545 -0.000004588 8 6 -0.000072975 -0.000293914 -0.000095777 9 8 0.000022053 -0.000001029 0.000043219 10 8 0.000062945 0.000022967 0.000047611 11 6 0.000005748 0.000028533 0.000001707 12 6 -0.000021701 0.000005558 -0.000008865 13 1 -0.000005168 -0.000000110 -0.000000053 14 1 0.000027556 0.000036949 -0.000016931 15 1 0.000019466 -0.000036831 -0.000007104 16 1 -0.000030811 -0.000034526 0.000013788 17 1 -0.000014953 0.000038736 0.000013367 18 1 -0.000011199 -0.000203265 0.000003759 19 6 0.000084343 0.000186392 0.000230204 20 1 0.000004317 -0.000061035 -0.000005489 21 1 0.000134310 0.000117136 0.000032348 22 1 -0.000123014 0.000144729 -0.000043750 23 1 0.000006908 -0.000767598 -0.000126576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712511 RMS 0.000963828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002688866 RMS 0.000429286 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 2 out of 31 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 1 2 3 4 DE= -3.02D-04 DEPred=-2.83D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 4.2426D-01 2.9186D-01 Trust test= 1.07D+00 RLast= 9.73D-02 DXMaxT set to 2.92D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00520 0.00576 0.01030 0.01076 0.01156 Eigenvalues --- 0.01378 0.02080 0.02179 0.02661 0.02958 Eigenvalues --- 0.05356 0.05663 0.05707 0.05804 0.07341 Eigenvalues --- 0.07377 0.07514 0.07563 0.07673 0.11276 Eigenvalues --- 0.13634 0.15987 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16076 0.16360 0.21925 0.21998 0.22356 Eigenvalues --- 0.24542 0.24601 0.25000 0.25004 0.25005 Eigenvalues --- 0.30919 0.34241 0.34250 0.34260 0.34269 Eigenvalues --- 0.34513 0.34589 0.34591 0.34612 0.34615 Eigenvalues --- 0.34971 0.34974 0.35427 0.35982 0.37743 Eigenvalues --- 0.37996 0.38065 0.39513 0.52272 0.53781 Eigenvalues --- 0.54913 0.966581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.34173624D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16468 -0.52014 -0.64453 Iteration 1 RMS(Cart)= 0.01788602 RMS(Int)= 0.00022100 Iteration 2 RMS(Cart)= 0.00032876 RMS(Int)= 0.00012353 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012353 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56216 0.00000 -0.00117 0.00105 -0.00013 2.56204 R2 2.74867 -0.00000 0.00049 -0.00040 0.00009 2.74876 R3 2.04139 0.00000 0.00020 -0.00028 -0.00008 2.04131 R4 2.55329 0.00028 0.00087 0.00044 0.00131 2.55460 R5 2.05034 -0.00010 -0.00012 -0.00030 -0.00042 2.04993 R6 2.74459 0.00006 0.00069 -0.00007 0.00062 2.74521 R7 2.74429 0.00021 0.00096 0.00003 0.00099 2.74528 R8 2.05725 0.00002 0.00017 -0.00011 0.00005 2.05731 R9 2.06802 0.00006 -0.00031 0.00027 -0.00004 2.06798 R10 2.06885 0.00011 0.00020 0.00014 0.00034 2.06919 R11 2.29980 -0.00000 -0.00011 -0.00007 -0.00018 2.29962 R12 2.57637 -0.00004 -0.00007 -0.00020 -0.00027 2.57610 R13 2.72246 0.00002 0.00005 0.00010 0.00014 2.72260 R14 2.86143 0.00004 0.00001 0.00005 0.00006 2.86148 R15 2.06324 0.00005 0.00002 0.00010 0.00012 2.06335 R16 2.06323 0.00004 -0.00001 0.00009 0.00008 2.06331 R17 2.06473 0.00000 -0.00001 0.00003 0.00002 2.06475 R18 2.06298 0.00005 0.00002 0.00009 0.00012 2.06310 R19 2.06299 0.00004 0.00002 0.00006 0.00008 2.06307 R20 2.05725 -0.00000 -0.00010 0.00009 -0.00001 2.05724 R21 2.06802 -0.00002 -0.00007 -0.00037 -0.00044 2.06758 R22 2.07010 0.00005 0.00008 0.00037 0.00044 2.07054 A1 2.07455 0.00001 0.00036 -0.00005 0.00029 2.07483 A2 2.15080 -0.00001 -0.00048 0.00039 -0.00012 2.15069 A3 2.05777 -0.00000 0.00027 -0.00034 -0.00010 2.05766 A4 2.22152 -0.00015 -0.00280 0.00204 -0.00086 2.22066 A5 2.04865 0.00003 0.00163 -0.00129 0.00024 2.04889 A6 2.01251 0.00016 0.00123 -0.00096 0.00018 2.01268 A7 2.09604 -0.00007 -0.00162 0.00033 -0.00184 2.09420 A8 2.11264 0.00005 -0.00157 0.00011 -0.00201 2.11062 A9 2.05915 0.00013 -0.00142 -0.00077 -0.00274 2.05641 A10 1.90974 -0.00003 0.00005 -0.00031 -0.00026 1.90948 A11 1.94353 -0.00028 0.00062 -0.00276 -0.00214 1.94139 A12 1.93379 0.00019 -0.00135 0.00266 0.00132 1.93511 A13 1.88743 0.00018 -0.00137 0.00218 0.00080 1.88823 A14 1.90015 -0.00008 0.00180 -0.00173 0.00007 1.90022 A15 1.88809 0.00003 0.00028 -0.00004 0.00024 1.88833 A16 2.21145 -0.00004 0.00045 -0.00038 -0.00035 2.21110 A17 1.93762 -0.00002 0.00013 0.00018 -0.00011 1.93751 A18 2.13410 0.00007 0.00061 0.00026 0.00045 2.13456 A19 2.02284 -0.00002 0.00009 -0.00021 -0.00013 2.02271 A20 1.87954 -0.00001 -0.00011 0.00011 0.00000 1.87954 A21 1.90113 0.00000 -0.00053 0.00071 0.00018 1.90131 A22 1.90140 -0.00000 0.00031 -0.00059 -0.00027 1.90113 A23 1.95226 0.00001 0.00004 0.00005 0.00009 1.95235 A24 1.95242 0.00000 0.00022 -0.00025 -0.00003 1.95238 A25 1.87623 -0.00000 0.00005 -0.00003 0.00003 1.87626 A26 1.91616 -0.00001 -0.00011 0.00009 -0.00002 1.91615 A27 1.93772 0.00001 0.00004 0.00003 0.00007 1.93779 A28 1.93781 -0.00000 0.00016 -0.00021 -0.00005 1.93776 A29 1.88991 -0.00000 -0.00007 0.00004 -0.00003 1.88988 A30 1.88994 0.00000 -0.00003 0.00003 -0.00000 1.88994 A31 1.89094 -0.00000 -0.00000 0.00003 0.00003 1.89097 A32 1.91174 -0.00000 0.00013 -0.00009 0.00004 1.91178 A33 1.93453 0.00008 0.00248 -0.00294 -0.00046 1.93407 A34 1.94598 -0.00011 -0.00200 0.00212 0.00011 1.94609 A35 1.88760 0.00003 -0.00044 0.00102 0.00058 1.88818 A36 1.89234 -0.00001 0.00011 -0.00048 -0.00037 1.89197 A37 1.89019 0.00001 -0.00028 0.00039 0.00011 1.89031 D1 3.13108 0.00041 -0.01091 -0.00284 -0.01375 3.11732 D2 0.02558 -0.00066 -0.00518 0.00470 -0.00048 0.02510 D3 -0.02342 0.00059 -0.00007 -0.00250 -0.00258 -0.02600 D4 -3.12892 -0.00048 0.00566 0.00504 0.01069 -3.11823 D5 0.00543 0.00009 -0.00156 0.00368 0.00213 0.00756 D6 -3.13163 -0.00001 0.01372 -0.01092 0.00280 -3.12883 D7 -3.12394 -0.00008 -0.01181 0.00336 -0.00845 -3.13239 D8 0.02218 -0.00017 0.00347 -0.01124 -0.00777 0.01441 D9 0.20944 -0.00269 0.00000 0.00000 -0.00000 0.20944 D10 -3.12336 -0.00198 -0.03516 -0.00212 -0.03725 3.12258 D11 -2.96761 -0.00164 -0.00559 -0.00742 -0.01303 -2.98064 D12 -0.01722 -0.00094 -0.04076 -0.00954 -0.05028 -0.06750 D13 3.02416 0.00038 -0.02238 0.00785 -0.01453 3.00963 D14 -1.17345 0.00040 -0.02366 0.00862 -0.01504 -1.18849 D15 0.92889 0.00038 -0.02380 0.00852 -0.01528 0.91362 D16 0.06800 -0.00030 0.01169 0.00981 0.02150 0.08950 D17 2.15358 -0.00028 0.01040 0.01059 0.02099 2.17457 D18 -2.02727 -0.00030 0.01027 0.01049 0.02075 -2.00651 D19 0.10363 -0.00026 0.02643 0.01631 0.04272 0.14635 D20 2.18510 -0.00017 0.02750 0.01570 0.04318 2.22828 D21 -1.99092 -0.00017 0.02749 0.01562 0.04309 -1.94783 D22 3.05794 0.00041 -0.00801 0.01435 0.00635 3.06430 D23 -1.14377 0.00050 -0.00694 0.01373 0.00681 -1.13696 D24 0.96339 0.00050 -0.00695 0.01366 0.00672 0.97011 D25 3.13405 0.00010 -0.00471 0.00723 0.00252 3.13657 D26 -0.00325 0.00001 0.00978 -0.00661 0.00316 -0.00008 D27 3.14068 -0.00001 0.00003 -0.00084 -0.00080 3.13988 D28 -1.02198 -0.00000 -0.00029 -0.00029 -0.00059 -1.02257 D29 1.01982 -0.00000 -0.00035 -0.00026 -0.00061 1.01921 D30 3.14146 0.00000 -0.00047 0.00060 0.00013 -3.14159 D31 -1.05255 0.00000 -0.00059 0.00072 0.00013 -1.05243 D32 1.05220 0.00001 -0.00046 0.00064 0.00018 1.05238 D33 1.05312 -0.00000 0.00023 -0.00038 -0.00015 1.05297 D34 -3.14090 -0.00000 0.00010 -0.00026 -0.00015 -3.14105 D35 -1.03614 0.00000 0.00024 -0.00034 -0.00010 -1.03624 D36 -1.05295 -0.00000 -0.00002 -0.00020 -0.00022 -1.05317 D37 1.03622 -0.00001 -0.00015 -0.00008 -0.00023 1.03599 D38 3.14097 -0.00000 -0.00002 -0.00016 -0.00017 3.14080 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.071400 0.001800 NO RMS Displacement 0.017901 0.001200 NO Predicted change in Energy=-2.891162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001354 -0.041381 -0.001873 2 6 0 0.004608 -0.023918 1.353781 3 7 0 1.079187 -0.102207 2.170248 4 6 0 2.417742 0.042345 1.624608 5 1 0 3.137992 0.085216 2.439854 6 1 0 2.677932 -0.805246 0.983169 7 1 0 2.500101 0.958524 1.030648 8 6 0 -1.271850 0.023857 -0.702228 9 8 0 -2.376231 0.102322 -0.197205 10 8 0 -1.089796 -0.020632 -2.052498 11 6 0 -2.287957 0.030858 -2.850924 12 6 0 -1.873925 -0.027596 -4.306280 13 1 0 -2.759884 0.009353 -4.944653 14 1 0 -1.230265 0.815539 -4.564608 15 1 0 -1.333812 -0.951258 -4.523065 16 1 0 -2.932239 -0.807209 -2.577531 17 1 0 -2.829020 0.950363 -2.618733 18 1 0 0.902110 -0.100145 -0.595214 19 6 0 0.925755 -0.046848 3.613799 20 1 0 -0.131558 -0.090170 3.869460 21 1 0 1.427400 -0.894108 4.090867 22 1 0 1.343906 0.877798 4.026959 23 1 0 -0.956803 0.014542 1.854726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355771 0.000000 3 N 2.425599 1.351838 0.000000 4 C 2.913998 2.429188 1.452704 0.000000 5 H 3.977003 3.318065 2.084824 1.088679 0.000000 6 H 2.952603 2.809713 2.111730 1.094328 1.768194 7 H 2.882645 2.701313 2.107803 1.094968 1.776353 8 C 1.454580 2.420496 3.714079 4.362064 5.415085 9 O 2.389920 2.844273 4.193635 5.128819 6.112366 10 O 2.322951 3.577775 4.747918 5.082116 6.169815 11 C 3.655579 4.789405 6.047110 6.494161 7.578668 12 C 4.695187 5.963656 7.118416 7.321115 8.404900 13 H 5.661986 6.878503 8.085340 8.364455 9.451013 14 H 4.803097 6.103845 7.178726 7.225799 8.287190 15 H 4.801221 6.098250 7.165465 7.270165 8.339877 16 H 3.978251 4.969289 6.255396 6.855802 7.925798 17 H 3.980267 4.975896 6.270273 6.808741 7.870388 18 H 1.080217 2.147069 2.771126 2.691664 3.774276 19 C 3.731974 2.440639 1.452738 2.488145 2.507903 20 H 3.873922 2.520233 2.086474 3.399390 3.572743 21 H 4.417157 3.205184 2.106452 2.817828 2.571195 22 H 4.344976 3.122929 2.116096 2.760868 2.523060 23 H 2.090013 1.084775 2.063599 3.382497 4.136993 6 7 8 9 10 6 H 0.000000 7 H 1.773348 0.000000 8 C 4.373642 4.254888 0.000000 9 O 5.268920 5.100913 1.216907 0.000000 10 O 4.901700 4.832380 1.363214 2.261005 0.000000 11 C 6.329249 6.233191 2.376851 2.656149 1.440738 12 C 7.021567 6.970462 3.654358 4.141701 2.386302 13 H 8.085325 8.017019 4.495846 4.763832 3.339858 14 H 6.977017 6.726289 3.942901 4.571228 2.651340 15 H 6.814251 7.013550 3.943791 4.572716 2.651285 16 H 6.644743 6.756263 2.639001 2.608131 2.070980 17 H 6.810461 6.458914 2.637458 2.605377 2.070833 18 H 2.478306 2.513520 2.180122 3.308614 2.469350 19 C 3.250463 3.187790 4.843816 5.044712 6.014155 20 H 4.090873 4.010516 4.713131 4.649019 5.999387 21 H 3.351047 3.734685 5.576950 5.817907 6.696281 22 H 3.725174 3.212659 5.471435 5.681931 6.609832 23 H 3.826612 3.677009 2.576307 2.496578 3.909645 11 12 13 14 15 11 C 0.000000 12 C 1.514232 0.000000 13 H 2.146364 1.092616 0.000000 14 H 2.161284 1.091745 1.770341 0.000000 15 H 2.161249 1.091728 1.770365 1.770316 0.000000 16 H 1.091879 2.171727 2.509929 3.078717 2.522067 17 H 1.091857 2.171733 2.510017 2.522027 3.078683 18 H 3.909209 4.635045 5.686810 4.597998 4.599104 19 C 7.219878 8.400371 9.318487 8.501675 8.493065 20 H 7.058915 8.359574 9.198185 8.553418 8.521817 21 H 7.927667 9.064307 9.999511 9.214300 9.045849 22 H 7.823874 8.978699 9.903793 8.969127 9.144316 23 H 4.890336 6.229035 7.034393 6.474892 6.461511 16 17 18 19 20 16 H 0.000000 17 H 1.761082 0.000000 18 H 4.373986 4.372588 0.000000 19 C 7.334497 7.344196 4.209417 0.000000 20 H 7.065526 7.103215 4.582782 1.088646 0.000000 21 H 7.967531 8.157078 4.781806 1.094116 1.767961 22 H 8.046363 7.847534 4.745107 1.095683 1.771655 23 H 4.921639 4.938906 3.077486 2.577234 2.179713 21 22 23 21 H 0.000000 22 H 1.775022 0.000000 23 H 3.392698 3.279797 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9177541 0.4819927 0.4341155 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8922938024 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.44D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000448 -0.005689 0.000515 Rot= 1.000000 -0.000667 0.000013 -0.000512 Ang= -0.10 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 Symmetry not 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) = -479.924382914 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268632 0.002888811 0.000024505 2 6 -0.000202028 -0.005381234 -0.000138311 3 7 -0.000186067 0.004956936 0.000472661 4 6 0.000216619 -0.002725558 -0.000323954 5 1 -0.000000460 -0.000004084 -0.000016609 6 1 -0.000165554 0.000072149 -0.000117299 7 1 0.000146617 0.000123974 0.000094844 8 6 0.000033117 -0.000379936 -0.000003457 9 8 -0.000088188 0.000110270 0.000011092 10 8 -0.000011241 0.000110842 -0.000010874 11 6 -0.000007746 0.000031245 -0.000008384 12 6 -0.000002981 0.000001961 -0.000009078 13 1 0.000000898 -0.000003581 0.000005564 14 1 0.000004843 0.000004448 0.000000814 15 1 0.000007561 -0.000012046 -0.000006262 16 1 0.000009677 -0.000007066 0.000007821 17 1 -0.000014020 0.000008163 0.000001995 18 1 0.000012853 0.000016133 -0.000015177 19 6 0.000032126 0.000204383 0.000135666 20 1 0.000002350 -0.000115763 -0.000002595 21 1 0.000135324 0.000125491 -0.000088711 22 1 -0.000148361 0.000136141 0.000032974 23 1 -0.000043972 -0.000161679 -0.000047225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381234 RMS 0.001009427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567690 RMS 0.000399203 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 2 out of 31 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 1 2 3 4 5 DE= -6.29D-05 DEPred=-2.89D-05 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.9084D-01 3.3228D-01 Trust test= 2.18D+00 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00576 0.01047 0.01156 0.01285 Eigenvalues --- 0.01373 0.02105 0.02181 0.02672 0.02944 Eigenvalues --- 0.05356 0.05662 0.05707 0.05804 0.07343 Eigenvalues --- 0.07384 0.07517 0.07588 0.07811 0.11276 Eigenvalues --- 0.13635 0.15939 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16715 0.21926 0.22005 0.22668 Eigenvalues --- 0.24381 0.24430 0.25000 0.25007 0.25035 Eigenvalues --- 0.30918 0.34238 0.34250 0.34260 0.34279 Eigenvalues --- 0.34513 0.34589 0.34592 0.34612 0.34615 Eigenvalues --- 0.34971 0.34980 0.35439 0.35984 0.37750 Eigenvalues --- 0.37970 0.38069 0.39512 0.52274 0.53876 Eigenvalues --- 0.55031 0.966881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.56796730D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02525 -0.04988 -0.49053 -0.48485 Iteration 1 RMS(Cart)= 0.02916071 RMS(Int)= 0.00059504 Iteration 2 RMS(Cart)= 0.00085962 RMS(Int)= 0.00023443 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00023443 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000329 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56204 -0.00004 -0.00106 0.00053 -0.00053 2.56151 R2 2.74876 0.00006 0.00049 -0.00008 0.00041 2.74916 R3 2.04131 0.00002 0.00009 -0.00011 -0.00002 2.04130 R4 2.55460 -0.00002 0.00203 -0.00035 0.00168 2.55629 R5 2.04993 0.00001 -0.00054 0.00017 -0.00037 2.04955 R6 2.74521 0.00007 0.00116 -0.00004 0.00112 2.74633 R7 2.74528 0.00009 0.00180 -0.00033 0.00147 2.74675 R8 2.05731 -0.00001 0.00020 -0.00017 0.00003 2.05733 R9 2.06798 -0.00003 -0.00024 -0.00010 -0.00034 2.06764 R10 2.06919 0.00006 0.00054 -0.00005 0.00049 2.06968 R11 2.29962 0.00009 -0.00025 0.00007 -0.00019 2.29943 R12 2.57610 0.00001 -0.00031 -0.00001 -0.00032 2.57578 R13 2.72260 0.00001 0.00018 0.00002 0.00020 2.72280 R14 2.86148 0.00001 0.00009 -0.00006 0.00003 2.86152 R15 2.06335 0.00000 0.00015 -0.00008 0.00007 2.06342 R16 2.06331 0.00001 0.00010 -0.00003 0.00007 2.06338 R17 2.06475 -0.00000 0.00001 -0.00001 0.00001 2.06475 R18 2.06310 0.00001 0.00016 -0.00007 0.00008 2.06318 R19 2.06307 0.00001 0.00012 -0.00005 0.00007 2.06314 R20 2.05724 0.00000 -0.00009 0.00007 -0.00003 2.05722 R21 2.06758 -0.00007 -0.00047 -0.00035 -0.00082 2.06676 R22 2.07054 0.00007 0.00050 0.00025 0.00075 2.07129 A1 2.07483 -0.00003 0.00058 -0.00022 0.00027 2.07510 A2 2.15069 0.00002 -0.00049 0.00036 -0.00021 2.15047 A3 2.05766 0.00001 0.00012 -0.00015 -0.00010 2.05756 A4 2.22066 0.00004 -0.00322 0.00213 -0.00122 2.21944 A5 2.04889 -0.00001 0.00147 -0.00082 0.00051 2.04940 A6 2.01268 0.00003 0.00129 -0.00093 0.00023 2.01291 A7 2.09420 -0.00005 -0.00307 0.00058 -0.00377 2.09043 A8 2.11062 -0.00006 -0.00308 -0.00012 -0.00446 2.10617 A9 2.05641 0.00025 -0.00392 0.00027 -0.00492 2.05150 A10 1.90948 0.00002 -0.00023 0.00012 -0.00011 1.90937 A11 1.94139 -0.00015 -0.00185 -0.00061 -0.00246 1.93893 A12 1.93511 0.00014 0.00038 0.00111 0.00149 1.93660 A13 1.88823 0.00011 -0.00010 0.00088 0.00078 1.88902 A14 1.90022 -0.00011 0.00139 -0.00134 0.00005 1.90027 A15 1.88833 -0.00000 0.00048 -0.00020 0.00028 1.88861 A16 2.21110 0.00003 0.00004 0.00010 -0.00024 2.21086 A17 1.93751 0.00001 0.00002 0.00025 -0.00011 1.93741 A18 2.13456 -0.00004 0.00099 -0.00027 0.00035 2.13490 A19 2.02271 0.00001 -0.00006 0.00003 -0.00003 2.02268 A20 1.87954 -0.00001 -0.00010 0.00007 -0.00002 1.87952 A21 1.90131 -0.00001 -0.00021 0.00015 -0.00007 1.90124 A22 1.90113 0.00001 -0.00005 -0.00008 -0.00013 1.90100 A23 1.95235 0.00000 0.00012 -0.00006 0.00006 1.95241 A24 1.95238 0.00000 0.00016 -0.00006 0.00009 1.95248 A25 1.87626 -0.00000 0.00007 -0.00001 0.00006 1.87632 A26 1.91615 -0.00001 -0.00011 0.00006 -0.00005 1.91610 A27 1.93779 -0.00000 0.00010 -0.00006 0.00005 1.93784 A28 1.93776 0.00001 0.00009 -0.00007 0.00002 1.93778 A29 1.88988 0.00000 -0.00009 0.00007 -0.00002 1.88986 A30 1.88994 -0.00000 -0.00003 0.00001 -0.00002 1.88992 A31 1.89097 -0.00000 0.00003 0.00000 0.00003 1.89099 A32 1.91178 -0.00000 0.00014 -0.00006 0.00008 1.91186 A33 1.93407 -0.00011 0.00174 -0.00304 -0.00130 1.93277 A34 1.94609 0.00006 -0.00170 0.00243 0.00073 1.94682 A35 1.88818 0.00006 0.00030 0.00039 0.00069 1.88887 A36 1.89197 -0.00003 -0.00036 -0.00004 -0.00040 1.89157 A37 1.89031 0.00003 -0.00011 0.00033 0.00023 1.89053 D1 3.11732 0.00063 -0.02453 0.00942 -0.01512 3.10221 D2 0.02510 -0.00071 -0.00374 -0.00024 -0.00398 0.02112 D3 -0.02600 0.00063 -0.00365 0.00066 -0.00300 -0.02900 D4 -3.11823 -0.00072 0.01713 -0.00899 0.00814 -3.11009 D5 0.00756 0.00006 -0.00199 0.00346 0.00148 0.00904 D6 -3.12883 -0.00013 0.01675 -0.01447 0.00228 -3.12655 D7 -3.13239 0.00006 -0.02174 0.01175 -0.00999 3.14080 D8 0.01441 -0.00012 -0.00300 -0.00619 -0.00919 0.00521 D9 0.20944 -0.00257 -0.00000 0.00000 0.00000 0.20944 D10 3.12258 -0.00182 -0.06375 0.00376 -0.05993 3.06265 D11 -2.98064 -0.00125 -0.02039 0.00948 -0.01093 -2.99157 D12 -0.06750 -0.00051 -0.08414 0.01324 -0.07087 -0.13836 D13 3.00963 0.00043 -0.03096 0.01385 -0.01708 2.99254 D14 -1.18849 0.00048 -0.03239 0.01464 -0.01772 -1.20621 D15 0.91362 0.00047 -0.03277 0.01473 -0.01801 0.89560 D16 0.08950 -0.00025 0.03073 0.01025 0.04095 0.13045 D17 2.17457 -0.00020 0.02930 0.01104 0.04032 2.21489 D18 -2.00651 -0.00021 0.02891 0.01114 0.04002 -1.96649 D19 0.14635 -0.00019 0.06375 0.00896 0.07267 0.21902 D20 2.22828 -0.00019 0.06529 0.00752 0.07276 2.30105 D21 -1.94783 -0.00019 0.06520 0.00750 0.07265 -1.87518 D22 3.06430 0.00050 0.00144 0.01269 0.01417 3.07847 D23 -1.13696 0.00050 0.00297 0.01125 0.01427 -1.12269 D24 0.97011 0.00050 0.00288 0.01123 0.01416 0.98426 D25 3.13657 0.00010 -0.00374 0.00655 0.00280 3.13937 D26 -0.00008 -0.00008 0.01403 -0.01047 0.00356 0.00348 D27 3.13988 0.00000 -0.00076 -0.00010 -0.00086 3.13902 D28 -1.02257 -0.00000 -0.00080 -0.00004 -0.00084 -1.02341 D29 1.01921 -0.00000 -0.00086 -0.00002 -0.00089 1.01833 D30 -3.14159 -0.00001 -0.00021 0.00009 -0.00012 3.14147 D31 -1.05243 -0.00001 -0.00033 0.00017 -0.00016 -1.05258 D32 1.05238 -0.00001 -0.00016 0.00009 -0.00008 1.05230 D33 1.05297 0.00001 0.00004 -0.00011 -0.00006 1.05291 D34 -3.14105 0.00001 -0.00007 -0.00002 -0.00010 -3.14115 D35 -1.03624 0.00001 0.00009 -0.00011 -0.00002 -1.03626 D36 -1.05317 0.00000 -0.00024 -0.00000 -0.00024 -1.05342 D37 1.03599 0.00000 -0.00036 0.00008 -0.00028 1.03571 D38 3.14080 0.00000 -0.00019 -0.00001 -0.00020 3.14060 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.126580 0.001800 NO RMS Displacement 0.029218 0.001200 NO Predicted change in Energy=-4.173488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000397 -0.045073 0.000464 2 6 0 0.002482 -0.043160 1.355952 3 7 0 1.077868 -0.133175 2.171621 4 6 0 2.414966 0.015709 1.622008 5 1 0 3.136803 0.065669 2.435463 6 1 0 2.675668 -0.834628 0.984731 7 1 0 2.492714 0.929093 1.022673 8 6 0 -1.273063 0.011600 -0.700619 9 8 0 -2.378578 0.071277 -0.195746 10 8 0 -1.089171 -0.017897 -2.050880 11 6 0 -2.287005 0.030468 -2.850179 12 6 0 -1.870829 -0.008585 -4.305591 13 1 0 -2.756447 0.026433 -4.944552 14 1 0 -1.235169 0.843514 -4.554321 15 1 0 -1.321485 -0.924633 -4.531490 16 1 0 -2.923427 -0.816666 -2.586346 17 1 0 -2.837109 0.942250 -2.608797 18 1 0 0.901830 -0.096198 -0.592541 19 6 0 0.927056 -0.019207 3.612793 20 1 0 -0.127322 -0.087102 3.875085 21 1 0 1.459146 -0.827124 4.122977 22 1 0 1.314600 0.936627 3.983713 23 1 0 -0.959179 -0.019191 1.856890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355492 0.000000 3 N 2.425414 1.352728 0.000000 4 C 2.909165 2.427824 1.453297 0.000000 5 H 3.972219 3.316798 2.085273 1.088694 0.000000 6 H 2.957913 2.812498 2.110381 1.094148 1.768560 7 H 2.864534 2.693995 2.109570 1.095225 1.776606 8 C 1.454795 2.420641 3.714512 4.358460 5.411548 9 O 2.389886 2.844347 4.194430 5.126926 6.110868 10 O 2.322909 3.577548 4.747511 5.076437 6.163855 11 C 3.655691 4.789438 6.047118 6.489161 7.573437 12 C 4.695203 5.963520 7.117908 7.314715 8.397839 13 H 5.662021 6.878436 8.085009 8.358429 9.444393 14 H 4.802320 6.103221 7.179301 7.221897 8.281079 15 H 4.802041 6.098513 7.163449 7.260223 8.330394 16 H 3.979408 4.970007 6.254260 6.848469 7.919815 17 H 3.979257 4.975294 6.271841 6.807531 7.867692 18 H 1.080208 2.146687 2.770009 2.684461 3.766977 19 C 3.729382 2.439004 1.453516 2.485623 2.505252 20 H 3.876953 2.522857 2.087198 3.398552 3.570764 21 H 4.442372 3.223801 2.105879 2.806921 2.541518 22 H 4.307799 3.096249 2.117591 2.763430 2.544812 23 H 2.089923 1.084577 2.064367 3.382491 4.137513 6 7 8 9 10 6 H 0.000000 7 H 1.773591 0.000000 8 C 4.375955 4.241769 0.000000 9 O 5.268736 5.094102 1.216808 0.000000 10 O 4.904691 4.813878 1.363044 2.260983 0.000000 11 C 6.331117 6.217091 2.376771 2.656326 1.440841 12 C 7.024279 6.950550 3.654251 4.141862 2.386378 13 H 8.087379 7.998516 4.495733 4.764028 3.339927 14 H 6.985121 6.708748 3.942656 4.571752 2.651521 15 H 6.812784 6.988071 3.943912 4.572522 2.651333 16 H 6.640992 6.738492 2.639259 2.607733 2.071051 17 H 6.816263 6.449400 2.636948 2.606082 2.070855 18 H 2.485873 2.488182 2.180243 3.308560 2.469204 19 C 3.260255 3.171637 4.842210 5.043845 6.011852 20 H 4.095081 4.004185 4.718001 4.654556 6.003915 21 H 3.365794 3.710047 5.606737 5.846931 6.727947 22 H 3.739484 3.186812 5.430897 5.644135 6.565481 23 H 3.825926 3.675695 2.576883 2.497236 3.909932 11 12 13 14 15 11 C 0.000000 12 C 1.514249 0.000000 13 H 2.146343 1.092619 0.000000 14 H 2.161365 1.091789 1.770363 0.000000 15 H 2.161307 1.091765 1.770384 1.770400 0.000000 16 H 1.091915 2.171811 2.509948 3.078854 2.522194 17 H 1.091891 2.171841 2.510175 2.522106 3.078817 18 H 3.909174 4.634874 5.686653 4.598427 4.598342 19 C 7.218218 8.398160 9.316568 8.492424 8.497357 20 H 7.064505 8.364774 9.203868 8.552675 8.532173 21 H 7.962036 9.099423 10.035929 9.238283 9.090721 22 H 7.777838 8.930450 9.854734 8.911117 9.106146 23 H 4.891021 6.229558 7.035046 6.474879 6.462390 16 17 18 19 20 16 H 0.000000 17 H 1.761176 0.000000 18 H 4.373434 4.373023 0.000000 19 C 7.341082 7.334952 4.206115 0.000000 20 H 7.078174 7.102340 4.584639 1.088632 0.000000 21 H 8.013867 8.179564 4.804265 1.093681 1.768039 22 H 8.012526 7.790886 4.709480 1.096079 1.771711 23 H 4.923066 4.938962 3.077174 2.577029 2.183966 21 22 23 21 H 0.000000 22 H 1.775136 0.000000 23 H 3.411188 3.256844 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9162131 0.4823861 0.4343612 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9603645212 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.36D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000725 -0.010705 0.001279 Rot= 0.999999 -0.001037 0.000042 -0.000681 Ang= -0.14 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 Symmetry not 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) = -479.924427579 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157333 0.002231986 0.000040185 2 6 0.000069194 -0.005818707 -0.000285764 3 7 -0.000105504 0.005117730 0.000646895 4 6 0.000169514 -0.002598513 -0.000330072 5 1 0.000010905 -0.000110863 -0.000065478 6 1 -0.000186833 0.000192830 -0.000155845 7 1 0.000220674 0.000174245 0.000210603 8 6 0.000037440 -0.000552744 0.000014612 9 8 -0.000107261 0.000251531 -0.000007678 10 8 -0.000042903 0.000248905 -0.000035126 11 6 -0.000011422 -0.000011522 -0.000009993 12 6 0.000008949 0.000008297 -0.000011018 13 1 0.000004314 -0.000005168 0.000007198 14 1 -0.000010900 -0.000020157 0.000011793 15 1 -0.000005826 0.000009908 0.000002077 16 1 0.000025652 0.000016843 0.000000295 17 1 -0.000000887 -0.000014657 -0.000007816 18 1 -0.000015752 0.000237616 -0.000035407 19 6 -0.000046909 0.000187535 0.000075116 20 1 -0.000026939 -0.000177291 0.000002915 21 1 0.000134360 0.000110527 -0.000236832 22 1 -0.000178143 0.000130091 0.000120833 23 1 -0.000099054 0.000391579 0.000048510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005818707 RMS 0.001032776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304241 RMS 0.000373479 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 2 out of 31 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 1 2 3 4 5 6 DE= -4.47D-05 DEPred=-4.17D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.5882D-01 5.3365D-01 Trust test= 1.07D+00 RLast= 1.78D-01 DXMaxT set to 5.34D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00576 0.01057 0.01156 0.01327 Eigenvalues --- 0.01381 0.02108 0.02182 0.02674 0.03470 Eigenvalues --- 0.05357 0.05662 0.05706 0.05804 0.07345 Eigenvalues --- 0.07373 0.07396 0.07553 0.07700 0.11277 Eigenvalues --- 0.13634 0.15895 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16009 0.16884 0.21926 0.22002 0.22957 Eigenvalues --- 0.24069 0.24333 0.25000 0.25008 0.25051 Eigenvalues --- 0.30919 0.34236 0.34250 0.34265 0.34299 Eigenvalues --- 0.34513 0.34589 0.34594 0.34612 0.34619 Eigenvalues --- 0.34972 0.34986 0.35465 0.35986 0.37757 Eigenvalues --- 0.37960 0.38079 0.39513 0.52274 0.53891 Eigenvalues --- 0.54939 0.966781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.46082345D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51725 -0.06877 -0.60403 -0.05697 0.21252 Iteration 1 RMS(Cart)= 0.01974316 RMS(Int)= 0.00028845 Iteration 2 RMS(Cart)= 0.00036990 RMS(Int)= 0.00005208 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005208 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56151 0.00003 -0.00005 -0.00030 -0.00035 2.56115 R2 2.74916 0.00010 0.00014 0.00034 0.00048 2.74965 R3 2.04130 -0.00000 -0.00007 0.00007 0.00000 2.04130 R4 2.55629 -0.00005 0.00123 -0.00022 0.00101 2.55730 R5 2.04955 0.00012 -0.00040 0.00039 -0.00001 2.04955 R6 2.74633 0.00009 0.00064 0.00020 0.00084 2.74717 R7 2.74675 -0.00001 0.00105 -0.00009 0.00095 2.74770 R8 2.05733 -0.00005 0.00003 -0.00008 -0.00005 2.05728 R9 2.06764 -0.00010 -0.00003 -0.00036 -0.00039 2.06725 R10 2.06968 0.00005 0.00044 -0.00000 0.00044 2.07011 R11 2.29943 0.00011 -0.00010 0.00008 -0.00002 2.29941 R12 2.57578 0.00003 -0.00023 0.00011 -0.00013 2.57565 R13 2.72280 -0.00000 0.00015 -0.00004 0.00010 2.72290 R14 2.86152 -0.00001 0.00009 -0.00007 0.00002 2.86154 R15 2.06342 -0.00003 0.00013 -0.00012 0.00001 2.06343 R16 2.06338 -0.00001 0.00011 -0.00009 0.00003 2.06340 R17 2.06475 -0.00001 0.00001 -0.00003 -0.00001 2.06474 R18 2.06318 -0.00002 0.00014 -0.00011 0.00002 2.06321 R19 2.06314 -0.00001 0.00011 -0.00007 0.00004 2.06318 R20 2.05722 0.00004 -0.00000 0.00006 0.00006 2.05728 R21 2.06676 -0.00013 -0.00052 -0.00018 -0.00070 2.06606 R22 2.07129 0.00009 0.00054 0.00007 0.00061 2.07190 A1 2.07510 -0.00004 0.00017 -0.00008 0.00006 2.07516 A2 2.15047 0.00007 -0.00003 0.00018 0.00011 2.15059 A3 2.05756 -0.00003 -0.00014 -0.00003 -0.00020 2.05736 A4 2.21944 0.00037 -0.00063 0.00080 0.00010 2.21954 A5 2.04940 -0.00013 -0.00016 -0.00009 -0.00032 2.04908 A6 2.01291 -0.00017 0.00021 -0.00019 -0.00005 2.01286 A7 2.09043 0.00008 -0.00217 0.00081 -0.00165 2.08877 A8 2.10617 -0.00027 -0.00231 -0.00040 -0.00300 2.10316 A9 2.05150 0.00037 -0.00341 0.00066 -0.00302 2.04848 A10 1.90937 0.00004 -0.00020 0.00025 0.00005 1.90942 A11 1.93893 -0.00010 -0.00273 0.00079 -0.00194 1.93699 A12 1.93660 0.00018 0.00190 -0.00025 0.00164 1.93825 A13 1.88902 0.00007 0.00148 -0.00054 0.00093 1.88995 A14 1.90027 -0.00016 -0.00061 -0.00022 -0.00083 1.89944 A15 1.88861 -0.00003 0.00019 -0.00005 0.00014 1.88875 A16 2.21086 0.00005 -0.00030 0.00031 0.00000 2.21086 A17 1.93741 0.00002 -0.00006 0.00005 -0.00003 1.93738 A18 2.13490 -0.00007 0.00034 -0.00029 0.00003 2.13494 A19 2.02268 0.00003 -0.00010 0.00017 0.00007 2.02275 A20 1.87952 0.00000 -0.00001 -0.00002 -0.00003 1.87948 A21 1.90124 -0.00001 0.00021 -0.00036 -0.00016 1.90109 A22 1.90100 0.00001 -0.00030 0.00031 0.00001 1.90100 A23 1.95241 0.00000 0.00005 -0.00004 0.00001 1.95242 A24 1.95248 -0.00000 0.00002 0.00010 0.00012 1.95260 A25 1.87632 0.00000 0.00003 0.00001 0.00004 1.87636 A26 1.91610 -0.00000 -0.00003 -0.00002 -0.00006 1.91604 A27 1.93784 -0.00001 0.00005 -0.00004 0.00001 1.93784 A28 1.93778 0.00000 -0.00002 0.00006 0.00003 1.93781 A29 1.88986 0.00001 -0.00002 0.00004 0.00002 1.88988 A30 1.88992 -0.00000 -0.00000 -0.00001 -0.00002 1.88990 A31 1.89099 0.00000 0.00003 -0.00002 0.00001 1.89101 A32 1.91186 -0.00002 0.00002 -0.00007 -0.00006 1.91180 A33 1.93277 -0.00035 -0.00091 -0.00105 -0.00196 1.93081 A34 1.94682 0.00026 0.00037 0.00094 0.00131 1.94812 A35 1.88887 0.00011 0.00086 -0.00027 0.00059 1.88946 A36 1.89157 -0.00005 -0.00055 0.00029 -0.00025 1.89132 A37 1.89053 0.00006 0.00023 0.00016 0.00040 1.89093 D1 3.10221 0.00077 -0.01550 0.00770 -0.00780 3.09441 D2 0.02112 -0.00070 0.00093 -0.00325 -0.00232 0.01880 D3 -0.02900 0.00059 -0.00489 -0.00023 -0.00511 -0.03411 D4 -3.11009 -0.00088 0.01155 -0.01118 0.00037 -3.10972 D5 0.00904 0.00005 -0.00466 0.00346 -0.00120 0.00784 D6 -3.12655 -0.00026 0.00610 -0.00956 -0.00346 -3.13001 D7 3.14080 0.00022 -0.01472 0.01098 -0.00374 3.13706 D8 0.00521 -0.00010 -0.00395 -0.00205 -0.00600 -0.00078 D9 0.20944 -0.00230 -0.00000 0.00000 0.00000 0.20944 D10 3.06265 -0.00148 -0.03408 0.00438 -0.02971 3.03293 D11 -2.99157 -0.00085 -0.01615 0.01076 -0.00539 -2.99696 D12 -0.13836 -0.00003 -0.05023 0.01514 -0.03510 -0.17347 D13 2.99254 0.00055 -0.00619 0.01507 0.00889 3.00144 D14 -1.20621 0.00059 -0.00619 0.01504 0.00887 -1.19733 D15 0.89560 0.00061 -0.00649 0.01534 0.00886 0.90446 D16 0.13045 -0.00015 0.02673 0.01099 0.03770 0.16815 D17 2.21489 -0.00011 0.02673 0.01097 0.03768 2.25257 D18 -1.96649 -0.00009 0.02642 0.01126 0.03766 -1.92882 D19 0.21902 -0.00015 0.04820 0.00484 0.05302 0.27204 D20 2.30105 -0.00024 0.04871 0.00380 0.05249 2.35354 D21 -1.87518 -0.00023 0.04864 0.00392 0.05254 -1.82265 D22 3.07847 0.00061 0.01501 0.00916 0.02419 3.10266 D23 -1.12269 0.00052 0.01552 0.00812 0.02366 -1.09903 D24 0.98426 0.00053 0.01544 0.00824 0.02371 1.00797 D25 3.13937 0.00011 -0.00227 0.00433 0.00205 3.14142 D26 0.00348 -0.00019 0.00794 -0.00803 -0.00009 0.00339 D27 3.13902 0.00001 -0.00073 0.00049 -0.00024 3.13878 D28 -1.02341 0.00000 -0.00055 0.00021 -0.00034 -1.02375 D29 1.01833 0.00000 -0.00057 0.00020 -0.00037 1.01795 D30 3.14147 -0.00001 0.00015 -0.00034 -0.00018 3.14129 D31 -1.05258 -0.00001 0.00014 -0.00033 -0.00019 -1.05278 D32 1.05230 -0.00001 0.00019 -0.00034 -0.00015 1.05215 D33 1.05291 0.00000 -0.00013 0.00015 0.00002 1.05293 D34 -3.14115 0.00001 -0.00014 0.00016 0.00001 -3.14113 D35 -1.03626 0.00000 -0.00009 0.00015 0.00006 -1.03620 D36 -1.05342 0.00000 -0.00022 0.00009 -0.00013 -1.05354 D37 1.03571 0.00001 -0.00023 0.00010 -0.00013 1.03558 D38 3.14060 0.00000 -0.00018 0.00009 -0.00009 3.14051 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.092200 0.001800 NO RMS Displacement 0.019761 0.001200 NO Predicted change in Energy=-2.767351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000057 -0.050326 0.001526 2 6 0 0.001824 -0.052636 1.356827 3 7 0 1.077116 -0.148073 2.172890 4 6 0 2.414261 -0.000653 1.621827 5 1 0 3.138157 0.036037 2.434123 6 1 0 2.666737 -0.845975 0.974991 7 1 0 2.497697 0.918730 1.032084 8 6 0 -1.273701 0.001995 -0.699882 9 8 0 -2.379695 0.053241 -0.195157 10 8 0 -1.089043 -0.017947 -2.050144 11 6 0 -2.286705 0.029833 -2.849834 12 6 0 -1.869491 0.002459 -4.305226 13 1 0 -2.754937 0.037173 -4.944431 14 1 0 -1.238031 0.859408 -4.547975 15 1 0 -1.315378 -0.909302 -4.536847 16 1 0 -2.918948 -0.822253 -2.591940 17 1 0 -2.841493 0.937230 -2.602649 18 1 0 0.901683 -0.097383 -0.591523 19 6 0 0.927089 -0.000846 3.611637 20 1 0 -0.123790 -0.095612 3.879708 21 1 0 1.486519 -0.778334 4.138782 22 1 0 1.284993 0.976174 3.957222 23 1 0 -0.960174 -0.032939 1.857299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355304 0.000000 3 N 2.425784 1.353262 0.000000 4 C 2.907959 2.427505 1.453740 0.000000 5 H 3.971481 3.317381 2.085673 1.088667 0.000000 6 H 2.948198 2.806590 2.109247 1.093942 1.768968 7 H 2.870423 2.697850 2.111293 1.095456 1.776246 8 C 1.455050 2.420743 3.715061 4.357913 5.411805 9 O 2.390111 2.844556 4.194963 5.127022 6.112291 10 O 2.323045 3.577519 4.747967 5.075116 6.162855 11 C 3.655949 4.789589 6.047701 6.488125 7.572937 12 C 4.695329 5.963531 7.118366 7.313036 8.396219 13 H 5.662167 6.878491 8.085493 8.356900 9.443072 14 H 4.801921 6.102111 7.179481 7.221177 8.281223 15 H 4.802608 6.099532 7.164082 7.257074 8.325988 16 H 3.980267 4.971517 6.255130 6.846457 7.917481 17 H 3.978869 4.974106 6.272092 6.807993 7.870034 18 H 1.080209 2.146582 2.770437 2.682567 3.764857 19 C 3.727564 2.437819 1.454021 2.484154 2.505339 20 H 3.880423 2.526371 2.087619 3.398344 3.570342 21 H 4.456057 3.235773 2.104655 2.792947 2.509377 22 H 4.283958 3.076854 2.119195 2.771914 2.576414 23 H 2.089554 1.084573 2.064800 3.382794 4.139300 6 7 8 9 10 6 H 0.000000 7 H 1.773702 0.000000 8 C 4.364780 4.250124 0.000000 9 O 5.257786 5.103347 1.216797 0.000000 10 O 4.893154 4.821016 1.362976 2.260935 0.000000 11 C 6.319250 6.224944 2.376814 2.656408 1.440896 12 C 7.012696 6.956922 3.654240 4.141926 2.386401 13 H 8.075522 8.005375 4.495719 4.764101 3.339931 14 H 6.975579 6.715374 3.942620 4.571688 2.651624 15 H 6.800119 6.992442 3.943920 4.572694 2.651308 16 H 6.627476 6.745711 2.639339 2.608036 2.070992 17 H 6.805874 6.458992 2.636884 2.605899 2.070919 18 H 2.475838 2.493160 2.180347 3.308660 2.469185 19 C 3.269941 3.156980 4.840731 5.042760 6.010061 20 H 4.097250 4.001255 4.722760 4.660021 6.008401 21 H 3.377434 3.681586 5.624979 5.867040 6.746444 22 H 3.758077 3.167078 5.402274 5.614624 6.535501 23 H 3.820206 3.680153 2.576566 2.497007 3.909596 11 12 13 14 15 11 C 0.000000 12 C 1.514260 0.000000 13 H 2.146306 1.092612 0.000000 14 H 2.161388 1.091801 1.770382 0.000000 15 H 2.161357 1.091787 1.770386 1.770435 0.000000 16 H 1.091921 2.171833 2.509925 3.078886 2.522236 17 H 1.091906 2.171946 2.510286 2.522190 3.078933 18 H 3.909216 4.634756 5.686544 4.598624 4.597843 19 C 7.216648 8.396284 9.314776 8.485697 8.500102 20 H 7.069701 8.369602 9.209016 8.554498 8.539343 21 H 7.983176 9.119962 10.057820 9.250141 9.117802 22 H 7.745231 8.897581 9.820498 8.872298 9.081089 23 H 4.890882 6.229352 7.034886 6.473100 6.463690 16 17 18 19 20 16 H 0.000000 17 H 1.761220 0.000000 18 H 4.373137 4.373376 0.000000 19 C 7.345140 7.327997 4.204345 0.000000 20 H 7.086829 7.104479 4.587319 1.088664 0.000000 21 H 8.044420 8.192785 4.814718 1.093312 1.768141 22 H 7.987427 7.749923 4.689406 1.096400 1.771836 23 H 4.924992 4.936773 3.076912 2.576915 2.189430 21 22 23 21 H 0.000000 22 H 1.775353 0.000000 23 H 3.427401 3.235547 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9145387 0.4825305 0.4344592 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9722182643 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000389 -0.006384 0.000722 Rot= 1.000000 -0.000450 0.000031 -0.000347 Ang= -0.07 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 Symmetry not 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) = -479.924477926 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115995 0.001964760 0.000029089 2 6 0.000078074 -0.006048921 -0.000337074 3 7 0.000132477 0.005008812 0.000754445 4 6 0.000016395 -0.002376121 -0.000367337 5 1 0.000003404 -0.000231701 -0.000057717 6 1 -0.000182922 0.000233104 -0.000134930 7 1 0.000208974 0.000188138 0.000216716 8 6 -0.000018684 -0.000281554 -0.000000865 9 8 -0.000020776 0.000179339 -0.000017257 10 8 -0.000024134 0.000196257 -0.000003583 11 6 -0.000008484 -0.000050202 -0.000003943 12 6 0.000012936 0.000009039 -0.000005485 13 1 0.000003763 -0.000002711 0.000003177 14 1 -0.000016734 -0.000027841 0.000013185 15 1 -0.000014451 0.000022173 0.000009816 16 1 0.000017731 0.000026026 -0.000006653 17 1 0.000014823 -0.000023924 -0.000011395 18 1 -0.000023821 0.000324506 -0.000037513 19 6 -0.000128643 0.000305343 -0.000047075 20 1 -0.000035906 -0.000196493 0.000005143 21 1 0.000095971 0.000080969 -0.000271045 22 1 -0.000145896 0.000097582 0.000159111 23 1 -0.000080092 0.000603419 0.000111192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048921 RMS 0.001030512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229095 RMS 0.000368376 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.03D-05 DEPred=-2.77D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.9748D-01 3.8969D-01 Trust test= 1.82D+00 RLast= 1.30D-01 DXMaxT set to 5.34D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00576 0.00954 0.01133 0.01157 Eigenvalues --- 0.01399 0.02090 0.02180 0.02668 0.04178 Eigenvalues --- 0.05361 0.05662 0.05706 0.05804 0.07271 Eigenvalues --- 0.07354 0.07393 0.07592 0.08088 0.11278 Eigenvalues --- 0.13635 0.15889 0.15980 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16025 0.16895 0.21926 0.22000 0.22744 Eigenvalues --- 0.23870 0.24815 0.25000 0.25009 0.25116 Eigenvalues --- 0.30924 0.34210 0.34250 0.34275 0.34294 Eigenvalues --- 0.34513 0.34590 0.34595 0.34612 0.34630 Eigenvalues --- 0.34973 0.34984 0.35452 0.35987 0.37758 Eigenvalues --- 0.38053 0.38515 0.39513 0.52285 0.53903 Eigenvalues --- 0.54979 0.967561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.95339113D-04. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.73454 0.00000 -2.00000 1.45775 -0.19228 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.09204151 RMS(Int)= 0.01360017 Iteration 2 RMS(Cart)= 0.02039545 RMS(Int)= 0.00056483 Iteration 3 RMS(Cart)= 0.00045594 RMS(Int)= 0.00040714 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00040714 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000751 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000783 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56115 0.00004 -0.00058 -0.00137 -0.00195 2.55920 R2 2.74965 0.00006 0.00059 0.00183 0.00242 2.75206 R3 2.04130 -0.00001 0.00013 -0.00015 -0.00002 2.04127 R4 2.55730 -0.00009 0.00037 0.00474 0.00511 2.56241 R5 2.04955 0.00013 0.00020 0.00012 0.00031 2.04986 R6 2.74717 -0.00005 0.00066 0.00268 0.00334 2.75051 R7 2.74770 -0.00010 0.00067 0.00372 0.00439 2.75209 R8 2.05728 -0.00005 -0.00005 -0.00026 -0.00030 2.05698 R9 2.06725 -0.00014 -0.00043 -0.00215 -0.00258 2.06467 R10 2.07011 0.00006 0.00033 0.00240 0.00272 2.07284 R11 2.29941 0.00002 0.00010 -0.00039 -0.00029 2.29912 R12 2.57565 0.00000 0.00003 -0.00083 -0.00080 2.57485 R13 2.72290 -0.00001 0.00004 0.00045 0.00048 2.72338 R14 2.86154 -0.00002 0.00001 0.00001 0.00002 2.86155 R15 2.06343 -0.00003 -0.00005 0.00009 0.00004 2.06347 R16 2.06340 -0.00003 -0.00000 0.00003 0.00002 2.06343 R17 2.06474 -0.00000 -0.00003 -0.00002 -0.00005 2.06468 R18 2.06321 -0.00003 -0.00003 0.00009 0.00006 2.06326 R19 2.06318 -0.00003 0.00002 0.00008 0.00010 2.06328 R20 2.05728 0.00005 0.00002 0.00053 0.00056 2.05783 R21 2.06606 -0.00014 -0.00050 -0.00342 -0.00392 2.06214 R22 2.07190 0.00009 0.00041 0.00291 0.00332 2.07522 A1 2.07516 -0.00003 -0.00010 0.00036 0.00030 2.07546 A2 2.15059 0.00007 0.00005 0.00096 0.00105 2.15164 A3 2.05736 -0.00004 -0.00005 -0.00136 -0.00138 2.05599 A4 2.21954 0.00041 -0.00018 0.00190 0.00168 2.22123 A5 2.04908 -0.00009 -0.00016 -0.00146 -0.00165 2.04743 A6 2.01286 -0.00024 0.00026 -0.00135 -0.00112 2.01173 A7 2.08877 0.00005 -0.00159 -0.00665 -0.01064 2.07813 A8 2.10316 -0.00036 -0.00262 -0.01465 -0.01941 2.08375 A9 2.04848 0.00051 -0.00245 -0.01207 -0.01678 2.03170 A10 1.90942 0.00000 0.00028 -0.00081 -0.00054 1.90888 A11 1.93699 -0.00009 -0.00078 -0.01048 -0.01125 1.92573 A12 1.93825 0.00018 0.00072 0.00945 0.01017 1.94842 A13 1.88995 0.00003 0.00046 0.00361 0.00407 1.89401 A14 1.89944 -0.00010 -0.00073 -0.00278 -0.00351 1.89593 A15 1.88875 -0.00002 0.00003 0.00100 0.00106 1.88981 A16 2.21086 0.00003 0.00037 -0.00043 -0.00020 2.21067 A17 1.93738 0.00001 0.00011 -0.00042 -0.00045 1.93693 A18 2.13494 -0.00003 -0.00016 0.00093 0.00064 2.13557 A19 2.02275 0.00001 0.00019 0.00003 0.00022 2.02296 A20 1.87948 0.00001 -0.00008 -0.00004 -0.00012 1.87936 A21 1.90109 -0.00000 -0.00040 -0.00012 -0.00053 1.90056 A22 1.90100 0.00000 0.00024 -0.00041 -0.00017 1.90083 A23 1.95242 -0.00000 -0.00006 0.00022 0.00016 1.95258 A24 1.95260 -0.00000 0.00024 0.00019 0.00043 1.95303 A25 1.87636 0.00000 0.00004 0.00015 0.00019 1.87655 A26 1.91604 0.00000 -0.00009 -0.00015 -0.00024 1.91580 A27 1.93784 -0.00001 -0.00004 0.00011 0.00007 1.93791 A28 1.93781 -0.00001 0.00013 -0.00010 0.00003 1.93785 A29 1.88988 0.00000 0.00003 0.00008 0.00011 1.88999 A30 1.88990 0.00000 -0.00002 -0.00003 -0.00005 1.88985 A31 1.89101 0.00000 -0.00001 0.00009 0.00008 1.89109 A32 1.91180 -0.00003 -0.00003 -0.00078 -0.00084 1.91097 A33 1.93081 -0.00041 -0.00116 -0.01136 -0.01252 1.91829 A34 1.94812 0.00034 0.00074 0.00840 0.00916 1.95728 A35 1.88946 0.00010 0.00029 0.00219 0.00245 1.89190 A36 1.89132 -0.00004 -0.00012 -0.00036 -0.00049 1.89082 A37 1.89093 0.00005 0.00029 0.00199 0.00231 1.89324 D1 3.09441 0.00083 -0.00374 -0.02961 -0.03336 3.06105 D2 0.01880 -0.00072 -0.00275 -0.01207 -0.01480 0.00400 D3 -0.03411 0.00060 -0.00455 -0.02600 -0.03057 -0.06468 D4 -3.10972 -0.00095 -0.00357 -0.00846 -0.01202 -3.12174 D5 0.00784 -0.00001 -0.00829 -0.00131 -0.00960 -0.00176 D6 -3.13001 -0.00020 0.00248 -0.02170 -0.01922 3.13396 D7 3.13706 0.00020 -0.00751 -0.00470 -0.01222 3.12484 D8 -0.00078 0.00001 0.00325 -0.02509 -0.02183 -0.02262 D9 0.20944 -0.00223 0.00001 0.00000 -0.00000 0.20944 D10 3.03293 -0.00140 -0.01700 -0.12269 -0.13955 2.89338 D11 -2.99696 -0.00070 -0.00096 -0.01724 -0.01826 -3.01521 D12 -0.17347 0.00013 -0.01797 -0.13993 -0.15780 -0.33127 D13 3.00144 0.00060 0.01388 0.07487 0.08869 3.09013 D14 -1.19733 0.00058 0.01415 0.07232 0.08644 -1.11090 D15 0.90446 0.00061 0.01414 0.07288 0.08697 0.99143 D16 0.16815 -0.00005 0.03036 0.19428 0.22469 0.39284 D17 2.25257 -0.00007 0.03064 0.19173 0.22243 2.47500 D18 -1.92882 -0.00004 0.03063 0.19230 0.22296 -1.70586 D19 0.27204 -0.00012 0.03840 0.23658 0.27469 0.54673 D20 2.35354 -0.00027 0.03802 0.23177 0.26953 2.62307 D21 -1.82265 -0.00026 0.03810 0.23218 0.26999 -1.55266 D22 3.10266 0.00061 0.02198 0.11762 0.13987 -3.04066 D23 -1.09903 0.00046 0.02160 0.11280 0.13470 -0.96433 D24 1.00797 0.00047 0.02168 0.11321 0.13516 1.14313 D25 3.14142 0.00003 -0.00501 0.01187 0.00686 -3.13491 D26 0.00339 -0.00015 0.00520 -0.00748 -0.00228 0.00111 D27 3.13878 0.00000 0.00028 -0.00077 -0.00049 3.13828 D28 -1.02375 0.00000 -0.00008 -0.00060 -0.00068 -1.02443 D29 1.01795 0.00001 -0.00012 -0.00072 -0.00084 1.01711 D30 3.14129 -0.00000 -0.00039 -0.00016 -0.00055 3.14074 D31 -1.05278 0.00000 -0.00044 -0.00008 -0.00052 -1.05330 D32 1.05215 -0.00000 -0.00039 0.00004 -0.00035 1.05180 D33 1.05293 -0.00000 0.00019 -0.00011 0.00008 1.05301 D34 -3.14113 0.00000 0.00014 -0.00003 0.00011 -3.14102 D35 -1.03620 -0.00000 0.00019 0.00009 0.00028 -1.03593 D36 -1.05354 0.00000 0.00001 -0.00058 -0.00058 -1.05412 D37 1.03558 0.00000 -0.00004 -0.00051 -0.00055 1.03503 D38 3.14051 0.00000 0.00001 -0.00039 -0.00038 3.14013 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.503285 0.001800 NO RMS Displacement 0.103034 0.001200 NO Predicted change in Energy=-2.122777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001737 -0.079104 0.008894 2 6 0 -0.002309 -0.098032 1.363033 3 7 0 1.070993 -0.217932 2.182968 4 6 0 2.407422 -0.079195 1.623312 5 1 0 3.142805 -0.150917 2.422633 6 1 0 2.601172 -0.875731 0.901014 7 1 0 2.535072 0.884500 1.115196 8 6 0 -1.275962 -0.043624 -0.695371 9 8 0 -2.383760 -0.030094 -0.192556 10 8 0 -1.087102 -0.018840 -2.044543 11 6 0 -2.283284 0.026057 -2.847070 12 6 0 -1.860895 0.052496 -4.300995 13 1 0 -2.744994 0.085968 -4.942079 14 1 0 -1.248796 0.930839 -4.515345 15 1 0 -1.285045 -0.838832 -4.557994 16 1 0 -2.896238 -0.847924 -2.617320 17 1 0 -2.859447 0.912534 -2.574154 18 1 0 0.900976 -0.103294 -0.583852 19 6 0 0.926573 0.090152 3.599004 20 1 0 -0.086099 -0.147669 3.921137 21 1 0 1.624233 -0.512007 4.183362 22 1 0 1.117400 1.150105 3.813570 23 1 0 -0.966232 -0.089457 1.860463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354272 0.000000 3 N 2.428296 1.355967 0.000000 4 C 2.900068 2.423820 1.455508 0.000000 5 H 3.964775 3.319231 2.086705 1.088506 0.000000 6 H 2.864547 2.756156 2.101798 1.092576 1.770323 7 H 2.930501 2.732233 2.121090 1.096898 1.775055 8 C 1.456330 2.421193 3.717985 4.352570 5.409155 9 O 2.391029 2.845309 4.196870 5.123984 6.115287 10 O 2.323414 3.576957 4.750670 5.066409 6.153472 11 C 3.656917 4.789907 6.050784 6.480595 7.565946 12 C 4.695629 5.963071 7.121157 7.302964 8.383649 13 H 5.662582 6.878271 8.088288 8.347396 9.431928 14 H 4.800404 6.096527 7.181121 7.216039 8.282023 15 H 4.804220 6.103504 7.167775 7.240159 8.295073 16 H 3.983242 4.977989 6.259279 6.833938 7.896644 17 H 3.977686 4.968493 6.273478 6.807507 7.881995 18 H 1.080196 2.146233 2.774408 2.672365 3.750603 19 C 3.712048 2.428539 1.456342 2.474864 2.520645 20 H 3.913754 2.559957 2.089266 3.391509 3.559684 21 H 4.500818 3.281961 2.096218 2.711930 2.353001 22 H 4.151985 2.969297 2.128977 2.823573 2.780221 23 H 2.087742 1.084738 2.066592 3.381995 4.147771 6 7 8 9 10 6 H 0.000000 7 H 1.774445 0.000000 8 C 4.274695 4.320133 0.000000 9 O 5.173060 5.171229 1.216644 0.000000 10 O 4.797284 4.890820 1.362553 2.260820 0.000000 11 C 6.222481 6.297066 2.376839 2.657008 1.441151 12 C 6.916108 7.025090 3.654027 4.142400 2.386508 13 H 7.977975 8.075106 4.495485 4.764654 3.339956 14 H 6.886429 6.784011 3.942400 4.571438 2.651961 15 H 6.701106 7.053245 3.943641 4.573651 2.651227 16 H 6.526942 6.814110 2.639334 2.609782 2.070851 17 H 6.715136 6.535513 2.636568 2.605155 2.071027 18 H 2.385824 2.555929 2.180609 3.308771 2.468442 19 C 3.319091 3.063913 4.828117 5.034749 5.993029 20 H 4.107633 3.976081 4.768516 4.713337 6.050451 21 H 3.443909 3.491919 5.694957 5.953562 6.810385 22 H 3.845591 3.059667 5.242491 5.449774 6.367398 23 H 3.776923 3.709872 2.574940 2.495555 3.907514 11 12 13 14 15 11 C 0.000000 12 C 1.514269 0.000000 13 H 2.146119 1.092584 0.000000 14 H 2.161467 1.091832 1.770456 0.000000 15 H 2.161430 1.091842 1.770375 1.770556 0.000000 16 H 1.091943 2.171969 2.509887 3.079052 2.522348 17 H 1.091919 2.172269 2.510653 2.522450 3.079229 18 H 3.908759 4.633503 5.685337 4.598651 4.594944 19 C 7.201331 8.377433 9.296802 8.442846 8.502405 20 H 7.118036 8.413883 9.256399 8.584246 8.591324 21 H 8.061338 9.189618 10.135156 9.273813 9.218569 22 H 7.562556 8.713275 9.628700 8.661281 8.933683 23 H 4.889666 6.227691 7.033444 6.463109 6.469915 16 17 18 19 20 16 H 0.000000 17 H 1.761372 0.000000 18 H 4.371304 4.374241 0.000000 19 C 7.357755 7.288219 4.187406 0.000000 20 H 7.151130 7.141730 4.612073 1.088959 0.000000 21 H 8.172929 8.233876 4.839057 1.091237 1.768258 22 H 7.839500 7.528265 4.577682 1.098159 1.773189 23 H 4.934646 4.924842 3.075928 2.576334 2.241518 21 22 23 21 H 0.000000 22 H 1.776581 0.000000 23 H 3.504985 3.113304 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9001180 0.4835932 0.4355600 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1511566391 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.27D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001902 -0.030743 0.005072 Rot= 0.999997 -0.001855 0.000274 -0.001357 Ang= -0.27 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 Symmetry not 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) = -479.924663837 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050104 0.001089041 0.000305959 2 6 -0.000692879 -0.006829980 -0.001041049 3 7 0.002529816 0.005414935 0.001185660 4 6 -0.000610477 -0.001495506 -0.000633868 5 1 0.000032827 -0.000700596 0.000011613 6 1 0.000014806 0.000310501 -0.000020387 7 1 0.000002310 0.000142182 0.000206797 8 6 -0.000535362 0.000901093 -0.000157084 9 8 0.000448370 -0.000134578 -0.000145228 10 8 0.000037238 -0.000104447 0.000210321 11 6 -0.000031128 -0.000142109 -0.000041481 12 6 0.000022393 -0.000005855 0.000015990 13 1 0.000005430 0.000007730 -0.000008012 14 1 -0.000038569 -0.000051192 0.000018329 15 1 -0.000040665 0.000056736 0.000026285 16 1 0.000007954 0.000057015 -0.000020760 17 1 0.000058237 -0.000043911 -0.000018259 18 1 -0.000094619 0.000486277 -0.000014095 19 6 -0.000921371 0.000442378 -0.000432101 20 1 -0.000272405 -0.000118626 0.000136146 21 1 -0.000119783 -0.000162718 -0.000016600 22 1 0.000165403 -0.000311210 -0.000008389 23 1 -0.000017630 0.001192843 0.000440212 ------------------------------------------------------------------- Cartesian Forces: Max 0.006829980 RMS 0.001174082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048316 RMS 0.000435430 Search for a local minimum. Step number 8 out of a maximum of 107 on scan point 2 out of 31 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 7 8 DE= -1.86D-04 DEPred=-2.12D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-01 DXNew= 8.9748D-01 2.1197D+00 Trust test= 8.76D-01 RLast= 7.07D-01 DXMaxT set to 8.97D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00576 0.00875 0.01155 0.01173 Eigenvalues --- 0.01402 0.02084 0.02179 0.02668 0.03766 Eigenvalues --- 0.05360 0.05661 0.05702 0.05806 0.07275 Eigenvalues --- 0.07372 0.07393 0.07636 0.08102 0.11280 Eigenvalues --- 0.13635 0.15923 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.16060 0.16697 0.21926 0.22002 0.22489 Eigenvalues --- 0.22763 0.24269 0.25000 0.25009 0.25089 Eigenvalues --- 0.30923 0.34204 0.34255 0.34272 0.34296 Eigenvalues --- 0.34513 0.34590 0.34594 0.34612 0.34624 Eigenvalues --- 0.34976 0.34998 0.35436 0.35987 0.37760 Eigenvalues --- 0.38053 0.38533 0.39513 0.52296 0.53908 Eigenvalues --- 0.55093 0.968131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.30181375D-04. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.48734 -2.00000 1.53983 1.80797 -0.85397 RFO-DIIS coefs: 0.01883 0.00000 Iteration 1 RMS(Cart)= 0.07056135 RMS(Int)= 0.00363762 Iteration 2 RMS(Cart)= 0.00497941 RMS(Int)= 0.00070059 Iteration 3 RMS(Cart)= 0.00002492 RMS(Int)= 0.00070033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070033 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000748 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000807 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000842 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.00014 0.00231 -0.00137 0.00094 2.56014 R2 2.75206 0.00013 -0.00277 0.00193 -0.00084 2.75122 R3 2.04127 -0.00008 -0.00005 0.00001 -0.00003 2.04124 R4 2.56241 0.00060 -0.00570 0.00309 -0.00261 2.55980 R5 2.04986 0.00023 -0.00012 0.00059 0.00047 2.05032 R6 2.75051 -0.00051 -0.00439 0.00155 -0.00284 2.74767 R7 2.75209 -0.00023 -0.00527 0.00240 -0.00287 2.74922 R8 2.05698 0.00008 0.00030 0.00008 0.00037 2.05735 R9 2.06467 -0.00021 0.00259 -0.00129 0.00130 2.06597 R10 2.07284 0.00003 -0.00269 0.00128 -0.00141 2.07143 R11 2.29912 -0.00047 0.00023 -0.00009 0.00014 2.29927 R12 2.57485 -0.00018 0.00082 -0.00035 0.00047 2.57532 R13 2.72338 0.00003 -0.00058 0.00030 -0.00028 2.72310 R14 2.86155 -0.00007 -0.00005 0.00002 -0.00002 2.86153 R15 2.06347 -0.00005 -0.00002 -0.00008 -0.00010 2.06337 R16 2.06343 -0.00007 -0.00008 0.00004 -0.00004 2.06339 R17 2.06468 0.00000 0.00007 -0.00007 0.00000 2.06469 R18 2.06326 -0.00007 -0.00008 -0.00003 -0.00010 2.06316 R19 2.06328 -0.00007 -0.00016 0.00007 -0.00009 2.06319 R20 2.05783 0.00032 -0.00042 0.00084 0.00042 2.05826 R21 2.06214 0.00000 0.00419 -0.00162 0.00257 2.06470 R22 2.07522 -0.00027 -0.00359 0.00084 -0.00274 2.07248 A1 2.07546 0.00007 -0.00032 0.00017 -0.00020 2.07526 A2 2.15164 0.00004 -0.00071 0.00059 -0.00016 2.15147 A3 2.05599 -0.00011 0.00121 -0.00070 0.00047 2.05645 A4 2.22123 0.00079 -0.00060 0.00253 0.00196 2.22319 A5 2.04743 0.00001 0.00135 -0.00170 -0.00032 2.04711 A6 2.01173 -0.00068 0.00060 -0.00128 -0.00065 2.01109 A7 2.07813 0.00029 0.01173 -0.00236 0.01349 2.09161 A8 2.08375 -0.00143 0.02013 -0.01107 0.01280 2.09655 A9 2.03170 0.00145 0.01869 -0.00674 0.01585 2.04754 A10 1.90888 -0.00013 0.00004 0.00003 0.00008 1.90896 A11 1.92573 0.00016 0.01128 -0.00455 0.00672 1.93245 A12 1.94842 -0.00005 -0.00971 0.00434 -0.00538 1.94304 A13 1.89401 -0.00021 -0.00454 0.00207 -0.00246 1.89156 A14 1.89593 0.00023 0.00390 -0.00219 0.00172 1.89765 A15 1.88981 -0.00001 -0.00097 0.00030 -0.00070 1.88911 A16 2.21067 -0.00005 0.00003 0.00026 0.00032 2.21099 A17 1.93693 -0.00003 0.00031 -0.00002 0.00031 1.93724 A18 2.13557 0.00008 -0.00039 -0.00027 -0.00062 2.13495 A19 2.02296 -0.00002 -0.00036 0.00035 -0.00001 2.02295 A20 1.87936 0.00004 0.00017 -0.00004 0.00013 1.87949 A21 1.90056 0.00001 0.00088 -0.00078 0.00010 1.90066 A22 1.90083 -0.00003 -0.00003 0.00027 0.00024 1.90108 A23 1.95258 -0.00002 -0.00009 -0.00003 -0.00013 1.95245 A24 1.95303 -0.00001 -0.00065 0.00044 -0.00021 1.95282 A25 1.87655 0.00001 -0.00024 0.00012 -0.00012 1.87643 A26 1.91580 0.00002 0.00031 -0.00019 0.00012 1.91592 A27 1.93791 -0.00001 -0.00004 -0.00009 -0.00013 1.93778 A28 1.93785 -0.00001 -0.00016 0.00021 0.00005 1.93790 A29 1.88999 -0.00000 -0.00012 0.00008 -0.00003 1.88996 A30 1.88985 0.00000 0.00008 -0.00005 0.00004 1.88989 A31 1.89109 0.00001 -0.00008 0.00003 -0.00004 1.89104 A32 1.91097 0.00006 0.00053 0.00039 0.00094 1.91191 A33 1.91829 -0.00013 0.01216 -0.00442 0.00774 1.92603 A34 1.95728 0.00007 -0.00853 0.00213 -0.00641 1.95087 A35 1.89190 -0.00009 -0.00293 0.00122 -0.00168 1.89022 A36 1.89082 0.00008 0.00097 -0.00034 0.00065 1.89147 A37 1.89324 0.00001 -0.00231 0.00108 -0.00125 1.89199 D1 3.06105 0.00110 0.04034 -0.01084 0.02951 3.09057 D2 0.00400 -0.00066 0.01676 -0.00386 0.01288 0.01688 D3 -0.06468 0.00072 0.02947 -0.01573 0.01375 -0.05093 D4 -3.12174 -0.00104 0.00589 -0.00874 -0.00288 -3.12461 D5 -0.00176 -0.00026 0.00884 -0.00782 0.00103 -0.00073 D6 3.13396 0.00009 0.01799 -0.01360 0.00439 3.13835 D7 3.12484 0.00009 0.01912 -0.00319 0.01592 3.14077 D8 -0.02262 0.00044 0.02826 -0.00898 0.01928 -0.00333 D9 0.20944 -0.00205 -0.00001 0.00000 0.00000 0.20944 D10 2.89338 -0.00094 0.17323 -0.05020 0.12289 3.01627 D11 -3.01521 -0.00029 0.02318 -0.00689 0.01635 -2.99886 D12 -0.33127 0.00082 0.19642 -0.05708 0.13923 -0.19204 D13 3.09013 0.00067 -0.06348 0.06404 0.00073 3.09086 D14 -1.11090 0.00044 -0.06209 0.06383 0.00188 -1.10902 D15 0.99143 0.00050 -0.06223 0.06400 0.00195 0.99338 D16 0.39284 0.00032 -0.23178 0.11394 -0.11801 0.27483 D17 2.47500 0.00009 -0.23040 0.11372 -0.11686 2.35814 D18 -1.70586 0.00015 -0.23053 0.11389 -0.11679 -1.82265 D19 0.54673 -0.00041 -0.30907 0.11910 -0.18950 0.35723 D20 2.62307 -0.00056 -0.30486 0.11815 -0.18627 2.43679 D21 -1.55266 -0.00059 -0.30518 0.11788 -0.18682 -1.73948 D22 -3.04066 0.00040 -0.14114 0.07137 -0.07023 -3.11089 D23 -0.96433 0.00025 -0.13694 0.07042 -0.06700 -1.03133 D24 1.14313 0.00022 -0.13725 0.07015 -0.06754 1.07559 D25 -3.13491 -0.00026 -0.00877 0.00338 -0.00539 -3.14029 D26 0.00111 0.00007 -0.00008 -0.00211 -0.00219 -0.00108 D27 3.13828 0.00001 0.00102 0.00052 0.00154 3.13983 D28 -1.02443 0.00002 0.00153 -0.00000 0.00152 -1.02291 D29 1.01711 0.00002 0.00172 -0.00015 0.00157 1.01868 D30 3.14074 0.00002 0.00098 -0.00068 0.00029 3.14103 D31 -1.05330 0.00002 0.00101 -0.00076 0.00025 -1.05305 D32 1.05180 0.00002 0.00078 -0.00064 0.00014 1.05194 D33 1.05301 -0.00001 -0.00016 0.00033 0.00017 1.05318 D34 -3.14102 -0.00001 -0.00013 0.00025 0.00012 -3.14090 D35 -1.03593 -0.00002 -0.00036 0.00037 0.00002 -1.03591 D36 -1.05412 -0.00000 0.00067 -0.00011 0.00056 -1.05357 D37 1.03503 -0.00000 0.00070 -0.00019 0.00051 1.03554 D38 3.14013 -0.00000 0.00047 -0.00007 0.00040 3.14053 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.353782 0.001800 NO RMS Displacement 0.070493 0.001200 NO Predicted change in Energy=-1.662602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001865 -0.063214 -0.000667 2 6 0 0.005807 -0.057459 1.354083 3 7 0 1.079906 -0.154377 2.173733 4 6 0 2.420870 -0.019089 1.628164 5 1 0 3.147201 -0.073464 2.437339 6 1 0 2.633262 -0.824152 0.919650 7 1 0 2.544868 0.937588 1.107643 8 6 0 -1.273562 -0.012189 -0.700866 9 8 0 -2.379036 0.036186 -0.194910 10 8 0 -1.089995 -0.021750 -2.051215 11 6 0 -2.288411 0.027664 -2.849865 12 6 0 -1.872110 0.010706 -4.305675 13 1 0 -2.758151 0.046670 -4.943939 14 1 0 -1.243514 0.871129 -4.543406 15 1 0 -1.315351 -0.897859 -4.543470 16 1 0 -2.917605 -0.828083 -2.596810 17 1 0 -2.845845 0.931692 -2.596395 18 1 0 0.902451 -0.104094 -0.595695 19 6 0 0.921780 0.024905 3.608783 20 1 0 -0.120266 -0.133744 3.883174 21 1 0 1.533665 -0.699221 4.151924 22 1 0 1.213560 1.032907 3.927475 23 1 0 -0.956643 -0.030751 1.854253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354768 0.000000 3 N 2.428682 1.354587 0.000000 4 C 2.916612 2.430869 1.454006 0.000000 5 H 3.979587 3.322959 2.085604 1.088704 0.000000 6 H 2.889682 2.771294 2.105763 1.093265 1.769476 7 H 2.949038 2.738190 2.115431 1.096152 1.775703 8 C 1.455883 2.421085 3.717842 4.367295 5.421737 9 O 2.390878 2.845281 4.196553 5.134759 6.122095 10 O 2.323493 3.577445 4.751446 5.085667 6.172812 11 C 3.656713 4.789975 6.051052 6.498635 7.583576 12 C 4.695778 5.963562 7.122104 7.324002 8.406473 13 H 5.662658 6.878618 8.089026 8.367743 9.453617 14 H 4.802129 6.099464 7.181218 7.232460 8.300689 15 H 4.802993 6.101873 7.170134 7.267781 8.326204 16 H 3.980991 4.974913 6.260355 6.855961 7.917953 17 H 3.979584 4.971581 6.272573 6.818297 7.890843 18 H 1.080178 2.146574 2.775563 2.694137 3.773478 19 C 3.725874 2.435049 1.454825 2.484363 2.516834 20 H 3.886401 2.533380 2.088786 3.399351 3.573571 21 H 4.471569 3.251787 2.101426 2.760267 2.436159 22 H 4.254408 3.044653 2.122055 2.801986 2.680210 23 H 2.088186 1.084985 2.065159 3.385092 4.145280 6 7 8 9 10 6 H 0.000000 7 H 1.773945 0.000000 8 C 4.306812 4.330496 0.000000 9 O 5.206299 5.172427 1.216719 0.000000 10 O 4.830375 4.910289 1.362802 2.260719 0.000000 11 C 6.257611 6.312719 2.376910 2.656516 1.441002 12 C 6.949776 7.047894 3.654234 4.141982 2.386493 13 H 8.012948 8.095517 4.495679 4.764149 3.339952 14 H 6.910018 6.803721 3.942875 4.571210 2.651758 15 H 6.741117 7.085565 3.943572 4.573165 2.651356 16 H 6.570969 6.832217 2.638780 2.608859 2.070750 17 H 6.742861 6.540621 2.637425 2.605182 2.071058 18 H 2.410489 2.585343 2.180491 3.308846 2.468837 19 C 3.298713 3.118189 4.836732 5.036227 6.007078 20 H 4.103785 3.994278 4.728456 4.664942 6.014140 21 H 3.416477 3.601294 5.648195 5.894490 6.769157 22 H 3.809361 3.119762 5.357195 5.558259 6.493334 23 H 3.793466 3.708866 2.574765 2.495345 3.907754 11 12 13 14 15 11 C 0.000000 12 C 1.514257 0.000000 13 H 2.146197 1.092585 0.000000 14 H 2.161324 1.091777 1.770391 0.000000 15 H 2.161419 1.091796 1.770362 1.770446 0.000000 16 H 1.091891 2.171830 2.509907 3.078821 2.522216 17 H 1.091900 2.172098 2.510362 2.522297 3.079085 18 H 3.908995 4.634147 5.685944 4.597896 4.597133 19 C 7.212452 8.393132 9.310822 8.477192 8.503850 20 H 7.075360 8.375384 9.214603 8.560298 8.545199 21 H 8.010098 9.145177 10.085175 9.262153 9.152388 22 H 7.694586 8.851610 9.769807 8.821519 9.048765 23 H 4.889350 6.227721 7.033266 6.467281 6.466173 16 17 18 19 20 16 H 0.000000 17 H 1.761237 0.000000 18 H 4.372808 4.373257 0.000000 19 C 7.346962 7.315838 4.206501 0.000000 20 H 7.092066 7.109764 4.594246 1.089183 0.000000 21 H 8.085531 8.208519 4.826229 1.092595 1.768467 22 H 7.943305 7.684392 4.674251 1.096708 1.772605 23 H 4.928800 4.929873 3.076338 2.570981 2.196965 21 22 23 21 H 0.000000 22 H 1.775700 0.000000 23 H 3.453661 3.184242 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9104050 0.4822047 0.4341675 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8335187727 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.002688 0.024345 -0.005613 Rot= 0.999997 0.001914 -0.000304 0.001176 Ang= 0.26 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 Symmetry not 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) = -479.924671449 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133920 0.002292181 -0.000304707 2 6 0.000228226 -0.006060132 0.000171266 3 7 -0.000284724 0.003877327 0.000750217 4 6 -0.000614337 -0.001695783 -0.000410531 5 1 -0.000034577 -0.000382919 -0.000047876 6 1 -0.000132508 0.000182454 0.000014934 7 1 0.000106252 0.000120788 0.000103698 8 6 0.000154656 0.000413963 0.000112627 9 8 0.000048973 -0.000117080 0.000030421 10 8 0.000041188 -0.000081780 -0.000001864 11 6 0.000012603 -0.000093728 0.000033328 12 6 0.000013155 0.000005034 0.000020392 13 1 -0.000003891 0.000004984 -0.000010534 14 1 -0.000011107 -0.000018302 0.000001643 15 1 -0.000019579 0.000029024 0.000020241 16 1 -0.000020820 0.000023109 -0.000019484 17 1 0.000036180 -0.000021702 -0.000014136 18 1 0.000042826 0.000260419 -0.000034255 19 6 -0.000147999 0.000747618 -0.000520924 20 1 0.000240319 -0.000090412 -0.000107091 21 1 0.000024031 -0.000003339 -0.000189612 22 1 0.000030411 0.000123794 0.000347107 23 1 0.000156805 0.000484480 0.000055139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060132 RMS 0.000957005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307387 RMS 0.000399896 Search for a local minimum. Step number 9 out of a maximum of 107 on scan point 2 out of 31 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 5 6 7 8 9 DE= -7.61D-06 DEPred=-1.66D-05 R= 4.58D-01 Trust test= 4.58D-01 RLast= 4.45D-01 DXMaxT set to 8.97D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00028 0.00411 0.00576 0.01156 0.01346 Eigenvalues --- 0.01610 0.02077 0.02179 0.02699 0.03210 Eigenvalues --- 0.05360 0.05662 0.05704 0.05805 0.07327 Eigenvalues --- 0.07382 0.07421 0.07623 0.09007 0.11281 Eigenvalues --- 0.13640 0.15931 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16021 Eigenvalues --- 0.16137 0.17156 0.21926 0.22006 0.22561 Eigenvalues --- 0.24083 0.24957 0.25000 0.25008 0.26467 Eigenvalues --- 0.30924 0.34201 0.34246 0.34276 0.34312 Eigenvalues --- 0.34513 0.34590 0.34593 0.34613 0.34618 Eigenvalues --- 0.34976 0.35137 0.35495 0.35993 0.37758 Eigenvalues --- 0.38041 0.39510 0.42284 0.52277 0.53959 Eigenvalues --- 0.60865 0.967761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.18439029D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.07156 0.35357 -2.00000 2.57488 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05228884 RMS(Int)= 0.00315488 Iteration 2 RMS(Cart)= 0.00326552 RMS(Int)= 0.00027731 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00027719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027719 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 0.00015 0.00116 -0.00266 -0.00150 2.55864 R2 2.75122 -0.00030 -0.00185 0.00348 0.00163 2.75285 R3 2.04124 0.00004 0.00004 -0.00003 0.00001 2.04125 R4 2.55980 -0.00089 -0.00312 0.00576 0.00264 2.56244 R5 2.05032 -0.00010 -0.00060 0.00142 0.00082 2.05115 R6 2.74767 -0.00066 -0.00144 -0.00138 -0.00282 2.74485 R7 2.74922 -0.00038 -0.00232 0.00316 0.00084 2.75006 R8 2.05735 -0.00004 -0.00004 0.00062 0.00057 2.05793 R9 2.06597 -0.00017 0.00128 -0.00341 -0.00213 2.06384 R10 2.07143 0.00007 -0.00138 0.00321 0.00183 2.07326 R11 2.29927 -0.00004 0.00009 -0.00063 -0.00054 2.29873 R12 2.57532 -0.00002 0.00035 -0.00105 -0.00070 2.57462 R13 2.72310 -0.00002 -0.00028 0.00060 0.00032 2.72342 R14 2.86153 -0.00004 -0.00004 -0.00011 -0.00015 2.86138 R15 2.06337 -0.00001 0.00004 -0.00019 -0.00015 2.06323 R16 2.06339 -0.00004 -0.00005 -0.00005 -0.00010 2.06329 R17 2.06469 0.00001 0.00006 -0.00010 -0.00004 2.06465 R18 2.06316 -0.00002 0.00000 -0.00014 -0.00014 2.06302 R19 2.06319 -0.00004 -0.00008 -0.00001 -0.00010 2.06310 R20 2.05826 -0.00024 -0.00086 0.00208 0.00121 2.05947 R21 2.06470 -0.00008 0.00166 -0.00272 -0.00106 2.06365 R22 2.07248 0.00022 -0.00093 0.00084 -0.00009 2.07239 A1 2.07526 -0.00008 -0.00013 0.00013 -0.00008 2.07518 A2 2.15147 0.00005 -0.00074 0.00193 0.00112 2.15259 A3 2.05645 0.00003 0.00087 -0.00206 -0.00127 2.05518 A4 2.22319 -0.00012 -0.00305 0.00858 0.00555 2.22873 A5 2.04711 0.00025 0.00206 -0.00331 -0.00123 2.04588 A6 2.01109 -0.00005 0.00138 -0.00515 -0.00376 2.00733 A7 2.09161 -0.00061 -0.00215 0.00541 0.00489 2.09651 A8 2.09655 0.00029 0.00701 -0.01789 -0.00939 2.08716 A9 2.04754 0.00045 0.00271 -0.00155 0.00270 2.05024 A10 1.90896 -0.00006 0.00011 -0.00166 -0.00155 1.90741 A11 1.93245 -0.00012 0.00523 -0.01098 -0.00576 1.92669 A12 1.94304 0.00014 -0.00509 0.01140 0.00630 1.94934 A13 1.89156 -0.00004 -0.00246 0.00181 -0.00066 1.89090 A14 1.89765 0.00007 0.00256 -0.00167 0.00088 1.89853 A15 1.88911 0.00001 -0.00032 0.00105 0.00072 1.88983 A16 2.21099 -0.00004 -0.00019 0.00011 -0.00007 2.21092 A17 1.93724 -0.00003 0.00004 -0.00033 -0.00028 1.93696 A18 2.13495 0.00007 0.00012 0.00020 0.00034 2.13529 A19 2.02295 -0.00004 -0.00030 0.00039 0.00009 2.02304 A20 1.87949 -0.00000 0.00003 0.00008 0.00012 1.87961 A21 1.90066 0.00003 0.00061 -0.00099 -0.00037 1.90029 A22 1.90108 -0.00001 -0.00015 0.00013 -0.00002 1.90106 A23 1.95245 -0.00001 -0.00000 0.00011 0.00011 1.95256 A24 1.95282 -0.00001 -0.00036 0.00043 0.00006 1.95289 A25 1.87643 0.00000 -0.00011 0.00019 0.00008 1.87651 A26 1.91592 0.00001 0.00017 -0.00025 -0.00007 1.91585 A27 1.93778 0.00001 0.00007 -0.00016 -0.00009 1.93769 A28 1.93790 -0.00002 -0.00015 0.00022 0.00007 1.93797 A29 1.88996 -0.00001 -0.00009 0.00011 0.00002 1.88998 A30 1.88989 0.00000 0.00004 -0.00002 0.00001 1.88990 A31 1.89104 0.00000 -0.00004 0.00010 0.00006 1.89111 A32 1.91191 -0.00013 -0.00024 0.00068 0.00044 1.91235 A33 1.92603 -0.00036 0.00506 -0.00946 -0.00440 1.92163 A34 1.95087 0.00054 -0.00268 0.00577 0.00309 1.95395 A35 1.89022 0.00007 -0.00136 0.00112 -0.00022 1.89000 A36 1.89147 -0.00005 0.00033 0.00072 0.00105 1.89252 A37 1.89199 -0.00008 -0.00119 0.00124 0.00004 1.89203 D1 3.09057 0.00076 0.01185 -0.00610 0.00577 3.09633 D2 0.01688 -0.00083 0.00252 -0.00811 -0.00559 0.01129 D3 -0.05093 0.00066 0.01797 -0.03594 -0.01797 -0.06890 D4 -3.12461 -0.00093 0.00864 -0.03795 -0.02932 3.12925 D5 -0.00073 -0.00012 0.00765 -0.01715 -0.00949 -0.01022 D6 3.13835 0.00012 0.01588 -0.02754 -0.01165 3.12670 D7 3.14077 -0.00002 0.00187 0.01106 0.01292 -3.12950 D8 -0.00333 0.00021 0.01009 0.00067 0.01075 0.00742 D9 0.20944 -0.00231 -0.00001 0.00000 -0.00000 0.20944 D10 3.01627 -0.00174 0.04264 -0.04816 -0.00557 3.01070 D11 -2.99886 -0.00073 0.00918 0.00202 0.01122 -2.98764 D12 -0.19204 -0.00016 0.05183 -0.04614 0.00565 -0.18639 D13 3.09086 0.00059 -0.07456 0.22071 0.14620 -3.04613 D14 -1.10902 0.00042 -0.07428 0.21513 0.14090 -0.96812 D15 0.99338 0.00045 -0.07461 0.21666 0.14211 1.13549 D16 0.27483 0.00006 -0.11668 0.27068 0.15394 0.42878 D17 2.35814 -0.00011 -0.11640 0.26510 0.14865 2.50678 D18 -1.82265 -0.00008 -0.11673 0.26663 0.14985 -1.67279 D19 0.35723 -0.00001 -0.11848 0.18040 0.06211 0.41933 D20 2.43679 -0.00022 -0.11716 0.17640 0.05941 2.49621 D21 -1.73948 -0.00021 -0.11703 0.17535 0.05850 -1.68098 D22 -3.11089 0.00034 -0.07748 0.13484 0.05718 -3.05371 D23 -1.03133 0.00013 -0.07616 0.13084 0.05449 -0.97684 D24 1.07559 0.00015 -0.07603 0.12978 0.05357 1.12916 D25 -3.14029 -0.00015 -0.00423 0.00223 -0.00200 3.14089 D26 -0.00108 0.00007 0.00357 -0.00763 -0.00405 -0.00514 D27 3.13983 -0.00000 -0.00053 0.00319 0.00267 -3.14069 D28 -1.02291 0.00001 -0.00015 0.00280 0.00265 -1.02026 D29 1.01868 0.00002 -0.00002 0.00255 0.00253 1.02121 D30 3.14103 0.00002 0.00052 -0.00041 0.00011 3.14114 D31 -1.05305 0.00002 0.00056 -0.00053 0.00003 -1.05301 D32 1.05194 0.00002 0.00045 -0.00036 0.00010 1.05204 D33 1.05318 -0.00001 -0.00026 0.00068 0.00043 1.05361 D34 -3.14090 -0.00001 -0.00021 0.00057 0.00035 -3.14055 D35 -1.03591 -0.00001 -0.00032 0.00073 0.00041 -1.03550 D36 -1.05357 -0.00000 0.00014 0.00006 0.00020 -1.05336 D37 1.03554 -0.00000 0.00018 -0.00006 0.00013 1.03567 D38 3.14053 -0.00001 0.00008 0.00011 0.00019 3.14072 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.286316 0.001800 NO RMS Displacement 0.052300 0.001200 NO Predicted change in Energy=-1.527304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006246 -0.076944 -0.005079 2 6 0 0.013863 -0.061882 1.348790 3 7 0 1.086591 -0.154628 2.173018 4 6 0 2.430637 -0.026699 1.637320 5 1 0 3.153208 -0.224976 2.427584 6 1 0 2.591145 -0.750509 0.835384 7 1 0 2.613171 0.977857 1.235798 8 6 0 -1.271449 -0.021132 -0.702570 9 8 0 -2.375271 0.029776 -0.193949 10 8 0 -1.090682 -0.026584 -2.052947 11 6 0 -2.290796 0.025171 -2.849200 12 6 0 -1.877683 0.008814 -4.305843 13 1 0 -2.765071 0.046660 -4.942086 14 1 0 -1.248410 0.868500 -4.544112 15 1 0 -1.322823 -0.900320 -4.545661 16 1 0 -2.920349 -0.829966 -2.595309 17 1 0 -2.846466 0.929665 -2.593762 18 1 0 0.905053 -0.107271 -0.603431 19 6 0 0.912516 0.044611 3.604035 20 1 0 -0.120411 -0.167705 3.879173 21 1 0 1.561805 -0.635505 4.159381 22 1 0 1.147750 1.072145 3.906524 23 1 0 -0.947827 -0.019080 1.850248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353974 0.000000 3 N 2.432548 1.355987 0.000000 4 C 2.928766 2.434191 1.452514 0.000000 5 H 3.980343 3.323535 2.083425 1.089008 0.000000 6 H 2.800316 2.716648 2.099529 1.092137 1.768389 7 H 3.073832 2.801826 2.119280 1.097120 1.777302 8 C 1.456747 2.421108 3.721180 4.379561 5.423744 9 O 2.391377 2.845418 4.197740 5.143295 6.123840 10 O 2.323693 3.576741 4.755596 5.100761 6.174554 11 C 3.657300 4.789796 6.054893 6.513330 7.585788 12 C 4.696073 5.963037 7.126659 7.340577 8.408540 13 H 5.662995 6.878181 8.093239 8.383874 9.455784 14 H 4.803212 6.097970 7.184626 7.248922 8.317119 15 H 4.802213 6.101988 7.176488 7.285666 8.313668 16 H 3.980112 4.975487 6.264870 6.869748 7.904654 17 H 3.981520 4.970750 6.274298 6.831142 7.908425 18 H 1.080185 2.146497 2.782781 2.711985 3.775593 19 C 3.723145 2.430031 1.455269 2.485507 2.545077 20 H 3.887377 2.536152 2.089974 3.399064 3.581476 21 H 4.480456 3.259539 2.098264 2.736111 2.387513 22 H 4.233684 3.018894 2.124560 2.828877 2.809208 23 H 2.087066 1.085421 2.064318 3.385176 4.146588 6 7 8 9 10 6 H 0.000000 7 H 1.774279 0.000000 8 C 4.221009 4.454831 0.000000 9 O 5.131633 5.275186 1.216434 0.000000 10 O 4.735227 5.054035 1.362433 2.260358 0.000000 11 C 6.165320 6.453193 2.376811 2.656598 1.441169 12 C 6.854138 7.198375 3.654037 4.141945 2.386663 13 H 7.918566 8.243717 4.495442 4.764141 3.340070 14 H 6.804583 6.952059 3.943275 4.571345 2.651784 15 H 6.655616 7.241883 3.942709 4.572759 2.651590 16 H 6.492498 6.968892 2.637337 2.608217 2.070570 17 H 6.644519 6.668994 2.638427 2.605941 2.071152 18 H 2.307997 2.734581 2.180461 3.308623 2.467907 19 C 3.333982 3.061327 4.829169 5.023390 6.001610 20 H 4.117869 3.971425 4.726388 4.659798 6.012602 21 H 3.481627 3.500806 5.660685 5.907170 6.782293 22 H 3.851929 3.047806 5.318978 5.505642 6.460114 23 H 3.753566 3.748618 2.573251 2.493737 3.905816 11 12 13 14 15 11 C 0.000000 12 C 1.514179 0.000000 13 H 2.146060 1.092564 0.000000 14 H 2.161134 1.091704 1.770329 0.000000 15 H 2.161362 1.091745 1.770312 1.770385 0.000000 16 H 1.091814 2.171780 2.509970 3.078636 2.522085 17 H 1.091846 2.172033 2.510170 2.522180 3.079001 18 H 3.908256 4.633028 5.684843 4.595487 4.597122 19 C 7.204569 8.387649 9.303808 8.469988 8.503363 20 H 7.072395 8.373389 9.211666 8.561416 8.541683 21 H 8.024913 9.159981 10.100689 9.268772 9.174365 22 H 7.652421 8.816285 9.729321 8.786143 9.024067 23 H 4.887774 6.225983 7.031537 6.462662 6.467215 16 17 18 19 20 16 H 0.000000 17 H 1.761182 0.000000 18 H 4.373051 4.371561 0.000000 19 C 7.340818 7.302462 4.210214 0.000000 20 H 7.084996 7.108761 4.598801 1.089824 0.000000 21 H 8.108845 8.215081 4.836811 1.092036 1.768390 22 H 7.901980 7.630712 4.667935 1.096660 1.773756 23 H 4.930655 4.924852 3.075953 2.557479 2.196188 21 22 23 21 H 0.000000 22 H 1.775232 0.000000 23 H 3.465592 3.132169 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9080328 0.4818440 0.4338846 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7397508150 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.002426 -0.004188 -0.001235 Rot= 1.000000 0.000495 -0.000114 0.000114 Ang= 0.06 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 Symmetry not 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) = -479.924794708 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046213 0.003088837 -0.000935951 2 6 0.000415937 -0.004918459 0.000822559 3 7 -0.002009811 0.002541679 0.000550609 4 6 -0.000597133 -0.001327880 -0.000192002 5 1 0.000127623 -0.000181860 -0.000047723 6 1 -0.000002433 0.000047587 0.000214289 7 1 0.000038503 -0.000038728 0.000123637 8 6 0.000649096 0.000406298 0.000339059 9 8 -0.000216242 -0.000230392 0.000153793 10 8 0.000053351 -0.000217234 -0.000185679 11 6 0.000054128 -0.000075437 0.000086495 12 6 0.000003351 0.000007478 0.000031384 13 1 -0.000012188 0.000007243 -0.000018341 14 1 0.000015366 0.000015252 -0.000020661 15 1 -0.000004091 0.000005135 0.000016532 16 1 -0.000056712 -0.000003314 -0.000017109 17 1 0.000027451 0.000004643 -0.000006729 18 1 -0.000031350 -0.000067407 -0.000046970 19 6 0.000326940 0.000776048 -0.000786253 20 1 0.000601300 0.000129807 -0.000285124 21 1 0.000094311 -0.000077848 -0.000010679 22 1 0.000172221 0.000326753 0.000446014 23 1 0.000304171 -0.000218202 -0.000231151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918459 RMS 0.000866517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196228 RMS 0.000464029 Search for a local minimum. Step number 10 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.23D-04 DEPred=-1.53D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.5094D+00 1.1692D+00 Trust test= 8.07D-01 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00316 0.00576 0.01156 0.01365 Eigenvalues --- 0.01759 0.02128 0.02181 0.02724 0.02967 Eigenvalues --- 0.05359 0.05662 0.05703 0.05806 0.07317 Eigenvalues --- 0.07364 0.07447 0.07640 0.08531 0.11282 Eigenvalues --- 0.13639 0.15906 0.15971 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16057 Eigenvalues --- 0.16121 0.16987 0.21926 0.22005 0.22493 Eigenvalues --- 0.24809 0.24998 0.25007 0.25019 0.26769 Eigenvalues --- 0.30922 0.34207 0.34225 0.34274 0.34342 Eigenvalues --- 0.34513 0.34590 0.34592 0.34613 0.34616 Eigenvalues --- 0.34982 0.35202 0.35596 0.35991 0.37762 Eigenvalues --- 0.38058 0.39509 0.42197 0.52278 0.54038 Eigenvalues --- 0.61527 0.967141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.66228082D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.41520 -2.00000 0.42325 1.16155 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04731218 RMS(Int)= 0.00144919 Iteration 2 RMS(Cart)= 0.00212696 RMS(Int)= 0.00005864 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00005858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005858 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000406 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000437 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55864 0.00057 0.00016 -0.00034 -0.00018 2.55846 R2 2.75285 -0.00063 -0.00080 0.00108 0.00028 2.75314 R3 2.04125 0.00000 0.00009 -0.00048 -0.00039 2.04086 R4 2.56244 -0.00113 -0.00071 0.00392 0.00322 2.56566 R5 2.05115 -0.00038 -0.00076 0.00017 -0.00059 2.05056 R6 2.74485 -0.00057 -0.00055 0.00108 0.00052 2.74538 R7 2.75006 -0.00061 -0.00020 0.00111 0.00091 2.75097 R8 2.05793 0.00008 0.00000 0.00076 0.00076 2.05869 R9 2.06384 -0.00019 0.00005 -0.00207 -0.00202 2.06182 R10 2.07326 -0.00007 -0.00017 0.00095 0.00078 2.07403 R11 2.29873 0.00025 -0.00011 -0.00007 -0.00018 2.29855 R12 2.57462 0.00012 -0.00011 -0.00026 -0.00037 2.57426 R13 2.72342 -0.00006 0.00002 0.00020 0.00022 2.72364 R14 2.86138 -0.00001 -0.00005 -0.00000 -0.00005 2.86133 R15 2.06323 0.00003 0.00005 -0.00001 0.00003 2.06326 R16 2.06329 -0.00001 -0.00001 -0.00001 -0.00002 2.06327 R17 2.06465 0.00002 0.00004 -0.00002 0.00002 2.06467 R18 2.06302 0.00003 0.00004 0.00002 0.00006 2.06308 R19 2.06310 -0.00001 -0.00002 0.00002 -0.00001 2.06309 R20 2.05947 -0.00067 -0.00081 0.00007 -0.00074 2.05873 R21 2.06365 0.00010 0.00005 -0.00108 -0.00103 2.06262 R22 2.07239 0.00047 0.00045 0.00137 0.00182 2.07421 A1 2.07518 -0.00018 -0.00006 -0.00028 -0.00021 2.07498 A2 2.15259 0.00015 -0.00049 0.00196 0.00161 2.15420 A3 2.05518 0.00004 0.00033 -0.00172 -0.00125 2.05393 A4 2.22873 -0.00024 -0.00276 0.00620 0.00347 2.23220 A5 2.04588 0.00014 0.00191 -0.00357 -0.00164 2.04424 A6 2.00733 0.00016 0.00077 -0.00285 -0.00205 2.00528 A7 2.09651 -0.00058 -0.00698 0.00227 -0.00500 2.09151 A8 2.08716 0.00145 -0.00164 -0.00816 -0.00995 2.07721 A9 2.05024 -0.00081 -0.00450 -0.00943 -0.01410 2.03615 A10 1.90741 0.00011 -0.00014 0.00055 0.00041 1.90782 A11 1.92669 -0.00006 0.00004 -0.00409 -0.00406 1.92263 A12 1.94934 0.00005 -0.00068 0.00480 0.00412 1.95346 A13 1.89090 -0.00015 -0.00110 -0.00021 -0.00131 1.88959 A14 1.89853 -0.00003 0.00172 -0.00262 -0.00090 1.89763 A15 1.88983 0.00007 0.00018 0.00145 0.00162 1.89145 A16 2.21092 -0.00004 -0.00031 0.00008 -0.00022 2.21070 A17 1.93696 -0.00005 -0.00009 -0.00030 -0.00039 1.93658 A18 2.13529 0.00009 0.00039 0.00020 0.00061 2.13590 A19 2.02304 -0.00006 -0.00020 0.00019 -0.00000 2.02304 A20 1.87961 -0.00003 -0.00002 -0.00007 -0.00009 1.87952 A21 1.90029 0.00005 0.00031 -0.00017 0.00013 1.90042 A22 1.90106 -0.00001 -0.00019 -0.00016 -0.00035 1.90071 A23 1.95256 -0.00000 0.00006 0.00016 0.00022 1.95278 A24 1.95289 -0.00000 -0.00015 0.00013 -0.00002 1.95287 A25 1.87651 -0.00000 0.00000 0.00010 0.00010 1.87661 A26 1.91585 0.00001 0.00006 -0.00009 -0.00003 1.91582 A27 1.93769 0.00002 0.00008 0.00006 0.00015 1.93784 A28 1.93797 -0.00003 -0.00009 -0.00001 -0.00009 1.93787 A29 1.88998 -0.00001 -0.00007 0.00002 -0.00004 1.88993 A30 1.88990 0.00001 0.00001 -0.00002 -0.00001 1.88989 A31 1.89111 -0.00000 0.00000 0.00003 0.00003 1.89113 A32 1.91235 -0.00022 -0.00034 -0.00020 -0.00053 1.91182 A33 1.92163 -0.00019 0.00045 -0.00504 -0.00459 1.91704 A34 1.95395 0.00053 0.00081 0.00322 0.00403 1.95798 A35 1.89000 0.00010 -0.00027 0.00123 0.00097 1.89097 A36 1.89252 -0.00005 -0.00002 0.00042 0.00041 1.89293 A37 1.89203 -0.00017 -0.00069 0.00040 -0.00029 1.89174 D1 3.09633 0.00042 -0.00563 -0.01270 -0.01833 3.07800 D2 0.01129 -0.00083 -0.00554 -0.00779 -0.01336 -0.00206 D3 -0.06890 0.00063 0.00625 -0.01479 -0.00851 -0.07741 D4 3.12925 -0.00062 0.00634 -0.00988 -0.00353 3.12572 D5 -0.01022 -0.00003 0.00558 -0.00332 0.00224 -0.00798 D6 3.12670 0.00032 0.01052 -0.00741 0.00309 3.12979 D7 -3.12950 -0.00023 -0.00568 -0.00139 -0.00705 -3.13655 D8 0.00742 0.00012 -0.00074 -0.00549 -0.00620 0.00121 D9 0.20944 -0.00220 -0.00000 0.00000 -0.00000 0.20944 D10 3.01070 -0.00214 -0.03496 -0.05301 -0.08804 2.92266 D11 -2.98764 -0.00096 -0.00005 -0.00485 -0.00488 -2.99252 D12 -0.18639 -0.00091 -0.03501 -0.05785 -0.09292 -0.27930 D13 -3.04613 0.00037 -0.04348 0.08441 0.04087 -3.00525 D14 -0.96812 0.00022 -0.04487 0.08201 0.03707 -0.93105 D15 1.13549 0.00031 -0.04510 0.08426 0.03909 1.17458 D16 0.42878 -0.00011 -0.01005 0.13614 0.12616 0.55494 D17 2.50678 -0.00026 -0.01144 0.13374 0.12236 2.62914 D18 -1.67279 -0.00017 -0.01168 0.13599 0.12438 -1.54842 D19 0.41933 -0.00000 0.00704 0.10798 0.11490 0.53423 D20 2.49621 -0.00013 0.00681 0.10631 0.11297 2.60918 D21 -1.68098 -0.00013 0.00676 0.10550 0.11213 -1.56885 D22 -3.05371 0.00008 -0.02742 0.05861 0.03132 -3.02239 D23 -0.97684 -0.00005 -0.02766 0.05693 0.02940 -0.94744 D24 1.12916 -0.00005 -0.02771 0.05613 0.02855 1.15771 D25 3.14089 -0.00015 -0.00026 0.00231 0.00205 -3.14024 D26 -0.00514 0.00019 0.00443 -0.00158 0.00285 -0.00228 D27 -3.14069 -0.00001 -0.00076 0.00090 0.00014 -3.14056 D28 -1.02026 -0.00000 -0.00052 0.00095 0.00043 -1.01983 D29 1.02121 0.00002 -0.00046 0.00088 0.00042 1.02163 D30 3.14114 0.00003 0.00022 -0.00001 0.00021 3.14135 D31 -1.05301 0.00003 0.00022 0.00001 0.00023 -1.05278 D32 1.05204 0.00003 0.00022 0.00008 0.00030 1.05234 D33 1.05361 -0.00002 -0.00018 0.00015 -0.00003 1.05358 D34 -3.14055 -0.00001 -0.00018 0.00017 -0.00001 -3.14056 D35 -1.03550 -0.00002 -0.00018 0.00024 0.00006 -1.03543 D36 -1.05336 -0.00001 -0.00012 -0.00017 -0.00030 -1.05366 D37 1.03567 -0.00001 -0.00012 -0.00016 -0.00028 1.03539 D38 3.14072 -0.00001 -0.00012 -0.00009 -0.00020 3.14052 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.226778 0.001800 NO RMS Displacement 0.047423 0.001200 NO Predicted change in Energy=-9.065028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006778 -0.085093 -0.003923 2 6 0 0.013404 -0.091948 1.349921 3 7 0 1.083876 -0.199427 2.178088 4 6 0 2.427859 -0.063889 1.643354 5 1 0 3.150992 -0.315386 2.418368 6 1 0 2.570658 -0.749702 0.806872 7 1 0 2.628234 0.956464 1.292207 8 6 0 -1.271574 -0.039527 -0.701268 9 8 0 -2.376012 -0.013395 -0.192332 10 8 0 -1.089896 -0.023876 -2.051246 11 6 0 -2.290175 0.022827 -2.847775 12 6 0 -1.875816 0.031958 -4.304100 13 1 0 -2.763180 0.066934 -4.940559 14 1 0 -1.257653 0.902986 -4.530088 15 1 0 -1.308990 -0.866508 -4.555831 16 1 0 -2.908695 -0.843827 -2.606036 17 1 0 -2.857589 0.916493 -2.580370 18 1 0 0.905032 -0.099313 -0.603330 19 6 0 0.912356 0.088469 3.594741 20 1 0 -0.103186 -0.164195 3.897552 21 1 0 1.606289 -0.515499 4.182140 22 1 0 1.091355 1.146120 3.827357 23 1 0 -0.949322 -0.060663 1.849563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353877 0.000000 3 N 2.436059 1.357690 0.000000 4 C 2.928413 2.432382 1.452790 0.000000 5 H 3.975752 3.322041 2.084262 1.089411 0.000000 6 H 2.769941 2.695754 2.096081 1.091069 1.767013 7 H 3.104324 2.817771 2.122713 1.097532 1.777390 8 C 1.456897 2.421010 3.723493 4.379914 5.419162 9 O 2.391302 2.844999 4.198133 5.142904 6.120026 10 O 2.323353 3.576288 4.758504 5.101594 6.168269 11 C 3.657203 4.789604 6.057468 6.514415 7.579772 12 C 4.695677 5.962588 7.129662 7.341867 8.401251 13 H 5.662699 6.877849 8.096043 8.385220 9.448672 14 H 4.802213 6.097539 7.190110 7.254600 8.318750 15 H 4.802262 6.101358 7.177497 7.282728 8.296663 16 H 3.980785 4.975296 6.264480 6.866179 7.889466 17 H 3.980684 4.970587 6.278800 6.836442 7.912518 18 H 1.079978 2.147148 2.788959 2.714377 3.771164 19 C 3.714913 2.424847 1.455751 2.475454 2.560946 20 H 3.903825 2.551320 2.089716 3.390819 3.577781 21 H 4.501867 3.276911 2.095004 2.706356 2.353093 22 H 4.167841 2.971949 2.128531 2.832002 2.891946 23 H 2.085698 1.085109 2.064237 3.383471 4.147408 6 7 8 9 10 6 H 0.000000 7 H 1.774787 0.000000 8 C 4.188267 4.491597 0.000000 9 O 5.100009 5.309139 1.216338 0.000000 10 O 4.700565 5.095511 1.362238 2.260478 0.000000 11 C 6.130330 6.496297 2.376748 2.657077 1.441288 12 C 6.819396 7.242916 3.653850 4.142329 2.386659 13 H 7.883507 8.288907 4.495310 4.764663 3.340099 14 H 6.772775 7.000150 3.943144 4.572374 2.651768 15 H 6.619962 7.281793 3.942455 4.572358 2.651599 16 H 6.456013 7.006777 2.637272 2.607553 2.070783 17 H 6.611768 6.715110 2.638265 2.607553 2.070991 18 H 2.277275 2.770767 2.179629 3.307801 2.466149 19 C 3.350329 2.999886 4.820957 5.016539 5.991561 20 H 4.128506 3.937557 4.746558 4.681413 6.031706 21 H 3.518137 3.400406 5.688261 5.936905 6.809274 22 H 3.860804 2.970682 5.243819 5.433692 6.378457 23 H 3.735269 3.760864 2.571193 2.491388 3.903515 11 12 13 14 15 11 C 0.000000 12 C 1.514153 0.000000 13 H 2.146025 1.092574 0.000000 14 H 2.161239 1.091735 1.770334 0.000000 15 H 2.161271 1.091742 1.770310 1.770426 0.000000 16 H 1.091831 2.171926 2.510112 3.078842 2.522156 17 H 1.091834 2.171987 2.510211 2.522177 3.078912 18 H 3.906636 4.630988 5.682867 4.593608 4.594861 19 C 7.194897 8.376682 9.293083 8.448978 8.501658 20 H 7.093471 8.393318 9.232616 8.573026 8.567781 21 H 8.055553 9.189181 10.131887 9.279934 9.218145 22 H 7.566632 8.727317 9.638384 8.684690 8.949311 23 H 4.885678 6.223708 7.029376 6.459383 6.465897 16 17 18 19 20 16 H 0.000000 17 H 1.761249 0.000000 18 H 4.371458 4.370110 0.000000 19 C 7.342972 7.282177 4.202275 0.000000 20 H 7.115436 7.121663 4.612878 1.089431 0.000000 21 H 8.159179 8.228508 4.854451 1.091493 1.768251 22 H 7.832549 7.530328 4.606170 1.097623 1.774481 23 H 4.929995 4.921445 3.075192 2.556116 2.218315 21 22 23 21 H 0.000000 22 H 1.775389 0.000000 23 H 3.489833 3.087451 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9064959 0.4821432 0.4343684 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8515187998 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000567 -0.016354 0.001983 Rot= 0.999999 -0.001198 0.000110 -0.000783 Ang= -0.16 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 Symmetry not 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) = -479.924929646 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255288 0.002281598 -0.000020996 2 6 0.000084879 -0.004736775 0.000047106 3 7 -0.000633846 0.003573433 0.000363199 4 6 -0.000328593 -0.001401495 -0.000380318 5 1 -0.000033099 -0.000136277 0.000025485 6 1 0.000026729 0.000008871 0.000035731 7 1 -0.000054383 0.000045664 0.000045926 8 6 0.000151539 0.000274121 0.000185541 9 8 -0.000039462 -0.000105126 0.000024162 10 8 0.000031807 -0.000102103 -0.000063350 11 6 0.000030319 -0.000041701 0.000041781 12 6 0.000001313 -0.000000310 0.000010076 13 1 -0.000003281 0.000003063 -0.000007904 14 1 -0.000000664 -0.000001817 -0.000002262 15 1 -0.000005523 0.000007230 0.000008296 16 1 -0.000018340 0.000006919 -0.000009973 17 1 0.000011836 -0.000000392 -0.000004737 18 1 0.000101521 0.000002258 -0.000037276 19 6 0.000081327 0.000199691 -0.000364364 20 1 0.000116622 0.000129152 -0.000052625 21 1 -0.000014744 -0.000102737 0.000044542 22 1 0.000166701 0.000062595 0.000086991 23 1 0.000072053 0.000034139 0.000024970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004736775 RMS 0.000795975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925499 RMS 0.000330094 Search for a local minimum. Step number 11 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 DE= -1.35D-04 DEPred=-9.07D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.9663D+00 9.9362D-01 Trust test= 1.49D+00 RLast= 3.31D-01 DXMaxT set to 1.17D+00 ITU= 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00101 0.00395 0.00576 0.00696 0.01156 Eigenvalues --- 0.01379 0.02072 0.02179 0.02684 0.03084 Eigenvalues --- 0.05359 0.05661 0.05702 0.05806 0.07252 Eigenvalues --- 0.07311 0.07409 0.07613 0.08048 0.11281 Eigenvalues --- 0.13635 0.15821 0.15970 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16061 Eigenvalues --- 0.16119 0.16975 0.21926 0.21976 0.22425 Eigenvalues --- 0.22841 0.24859 0.25001 0.25010 0.25771 Eigenvalues --- 0.30922 0.34132 0.34211 0.34266 0.34300 Eigenvalues --- 0.34513 0.34590 0.34592 0.34612 0.34617 Eigenvalues --- 0.34894 0.35093 0.35458 0.36000 0.37767 Eigenvalues --- 0.38025 0.39268 0.39524 0.52277 0.53991 Eigenvalues --- 0.58189 0.967431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.66508412D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50610 -0.54192 -0.11545 -0.41917 0.57045 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02702291 RMS(Int)= 0.00064631 Iteration 2 RMS(Cart)= 0.00071039 RMS(Int)= 0.00008087 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00008087 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000546 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55846 -0.00011 0.00093 -0.00074 0.00019 2.55865 R2 2.75314 -0.00023 -0.00117 0.00008 -0.00109 2.75205 R3 2.04086 0.00011 -0.00018 0.00048 0.00030 2.04116 R4 2.56566 -0.00084 -0.00099 -0.00147 -0.00246 2.56321 R5 2.05056 -0.00005 -0.00058 0.00037 -0.00021 2.05035 R6 2.74538 -0.00040 -0.00111 0.00003 -0.00108 2.74430 R7 2.75097 -0.00026 -0.00164 0.00008 -0.00156 2.74941 R8 2.05869 0.00003 0.00048 -0.00019 0.00030 2.05899 R9 2.06182 -0.00003 0.00033 0.00028 0.00061 2.06243 R10 2.07403 0.00002 -0.00101 0.00021 -0.00080 2.07324 R11 2.29855 0.00004 0.00007 0.00015 0.00022 2.29877 R12 2.57426 0.00003 0.00022 0.00012 0.00035 2.57460 R13 2.72364 -0.00003 -0.00013 -0.00007 -0.00020 2.72344 R14 2.86133 -0.00001 -0.00003 0.00003 -0.00000 2.86133 R15 2.06326 0.00000 0.00001 -0.00002 -0.00001 2.06325 R16 2.06327 -0.00001 -0.00002 0.00003 0.00002 2.06329 R17 2.06467 0.00001 0.00004 -0.00001 0.00003 2.06469 R18 2.06308 -0.00000 0.00002 -0.00002 0.00000 2.06308 R19 2.06309 -0.00001 -0.00005 0.00003 -0.00002 2.06307 R20 2.05873 -0.00015 -0.00080 0.00020 -0.00060 2.05812 R21 2.06262 0.00007 0.00137 -0.00007 0.00129 2.06392 R22 2.07421 0.00011 -0.00056 0.00012 -0.00043 2.07378 A1 2.07498 -0.00009 -0.00024 -0.00033 -0.00058 2.07440 A2 2.15420 0.00002 0.00020 -0.00027 -0.00008 2.15412 A3 2.05393 0.00007 0.00013 0.00059 0.00071 2.05464 A4 2.23220 -0.00037 0.00030 -0.00227 -0.00201 2.23020 A5 2.04424 0.00030 0.00020 0.00105 0.00122 2.04546 A6 2.00528 0.00012 -0.00017 0.00117 0.00097 2.00624 A7 2.09151 -0.00045 0.00133 -0.00110 0.00053 2.09204 A8 2.07721 0.00051 0.00444 0.00199 0.00645 2.08366 A9 2.03615 0.00009 -0.00006 -0.00088 -0.00074 2.03541 A10 1.90782 -0.00010 0.00056 -0.00091 -0.00033 1.90749 A11 1.92263 0.00006 0.00356 0.00037 0.00392 1.92656 A12 1.95346 -0.00008 -0.00313 -0.00046 -0.00360 1.94986 A13 1.88959 -0.00003 -0.00259 0.00143 -0.00114 1.88845 A14 1.89763 0.00010 0.00125 -0.00055 0.00071 1.89834 A15 1.89145 0.00005 0.00030 0.00018 0.00046 1.89191 A16 2.21070 0.00002 -0.00004 0.00033 0.00029 2.21100 A17 1.93658 -0.00005 0.00002 -0.00009 -0.00006 1.93651 A18 2.13590 0.00003 0.00003 -0.00025 -0.00022 2.13568 A19 2.02304 -0.00004 -0.00013 -0.00002 -0.00015 2.02289 A20 1.87952 -0.00001 -0.00000 -0.00001 -0.00001 1.87951 A21 1.90042 0.00002 0.00037 -0.00010 0.00027 1.90069 A22 1.90071 -0.00001 -0.00012 0.00012 0.00001 1.90071 A23 1.95278 -0.00001 0.00004 -0.00009 -0.00005 1.95273 A24 1.95287 -0.00000 -0.00023 0.00009 -0.00014 1.95273 A25 1.87661 0.00000 -0.00004 -0.00001 -0.00005 1.87655 A26 1.91582 0.00001 0.00011 -0.00001 0.00010 1.91592 A27 1.93784 0.00000 0.00006 -0.00006 0.00000 1.93784 A28 1.93787 -0.00001 -0.00007 0.00003 -0.00005 1.93783 A29 1.88993 -0.00000 -0.00008 0.00005 -0.00004 1.88990 A30 1.88989 0.00000 0.00002 -0.00001 0.00001 1.88990 A31 1.89113 0.00000 -0.00003 -0.00000 -0.00003 1.89110 A32 1.91182 0.00002 0.00005 0.00086 0.00092 1.91274 A33 1.91704 -0.00003 0.00381 -0.00051 0.00329 1.92034 A34 1.95798 0.00006 -0.00233 -0.00073 -0.00305 1.95493 A35 1.89097 -0.00000 -0.00064 0.00045 -0.00018 1.89079 A36 1.89293 -0.00000 0.00035 -0.00029 0.00007 1.89300 A37 1.89174 -0.00005 -0.00128 0.00025 -0.00104 1.89070 D1 3.07800 0.00054 0.00508 -0.00032 0.00477 3.08277 D2 -0.00206 -0.00062 -0.00006 0.00091 0.00082 -0.00124 D3 -0.07741 0.00058 0.01170 -0.00082 0.01090 -0.06651 D4 3.12572 -0.00057 0.00655 0.00041 0.00695 3.13266 D5 -0.00798 -0.00004 0.00680 -0.00033 0.00646 -0.00151 D6 3.12979 0.00014 0.01228 -0.00306 0.00921 3.13900 D7 -3.13655 -0.00008 0.00053 0.00016 0.00069 -3.13586 D8 0.00121 0.00010 0.00601 -0.00258 0.00344 0.00465 D9 0.20944 -0.00193 0.00000 0.00000 0.00000 0.20944 D10 2.92266 -0.00151 0.01666 -0.00017 0.01642 2.93908 D11 -2.99252 -0.00078 0.00507 -0.00121 0.00388 -2.98864 D12 -0.27930 -0.00037 0.02173 -0.00137 0.02030 -0.25900 D13 -3.00525 0.00032 -0.03526 -0.00046 -0.03550 -3.04075 D14 -0.93105 0.00026 -0.03588 0.00095 -0.03473 -0.96578 D15 1.17458 0.00031 -0.03522 0.00113 -0.03386 1.14071 D16 0.55494 -0.00019 -0.05199 -0.00099 -0.05318 0.50175 D17 2.62914 -0.00025 -0.05261 0.00042 -0.05242 2.57673 D18 -1.54842 -0.00020 -0.05194 0.00060 -0.05155 -1.59996 D19 0.53423 -0.00023 -0.07211 -0.00072 -0.07264 0.46159 D20 2.60918 -0.00023 -0.07053 0.00005 -0.07029 2.53889 D21 -1.56885 -0.00027 -0.07110 -0.00046 -0.07137 -1.64022 D22 -3.02239 0.00004 -0.05536 -0.00096 -0.05651 -3.07890 D23 -0.94744 0.00003 -0.05378 -0.00019 -0.05417 -1.00160 D24 1.15771 -0.00001 -0.05435 -0.00071 -0.05524 1.10247 D25 -3.14024 -0.00009 -0.00199 0.00101 -0.00098 -3.14122 D26 -0.00228 0.00008 0.00322 -0.00159 0.00163 -0.00065 D27 -3.14056 0.00000 0.00002 0.00025 0.00027 -3.14029 D28 -1.01983 0.00000 0.00028 0.00007 0.00035 -1.01948 D29 1.02163 0.00001 0.00036 0.00007 0.00044 1.02207 D30 3.14135 0.00001 0.00037 -0.00018 0.00019 3.14155 D31 -1.05278 0.00001 0.00037 -0.00016 0.00021 -1.05257 D32 1.05234 0.00001 0.00033 -0.00018 0.00015 1.05249 D33 1.05358 -0.00001 -0.00010 0.00001 -0.00009 1.05349 D34 -3.14056 -0.00001 -0.00010 0.00003 -0.00007 -3.14063 D35 -1.03543 -0.00001 -0.00015 0.00000 -0.00014 -1.03558 D36 -1.05366 -0.00000 0.00009 0.00002 0.00011 -1.05355 D37 1.03539 -0.00000 0.00009 0.00004 0.00013 1.03552 D38 3.14052 -0.00000 0.00005 0.00001 0.00006 3.14058 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.131344 0.001800 NO RMS Displacement 0.027028 0.001200 NO Predicted change in Energy=-5.829474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006075 -0.076857 -0.004105 2 6 0 0.011573 -0.087360 1.349820 3 7 0 1.082513 -0.191473 2.175678 4 6 0 2.424916 -0.047437 1.640747 5 1 0 3.149955 -0.262478 2.425117 6 1 0 2.586543 -0.753398 0.824273 7 1 0 2.604546 0.966584 1.262404 8 6 0 -1.271617 -0.030073 -0.701377 9 8 0 -2.376260 0.000422 -0.192857 10 8 0 -1.089828 -0.022373 -2.051594 11 6 0 -2.289968 0.023461 -2.848191 12 6 0 -1.875744 0.022996 -4.304583 13 1 0 -2.763008 0.057259 -4.941245 14 1 0 -1.254753 0.890701 -4.535552 15 1 0 -1.311846 -0.878708 -4.551211 16 1 0 -2.911353 -0.839755 -2.601566 17 1 0 -2.854523 0.920477 -2.585963 18 1 0 0.904895 -0.094526 -0.602855 19 6 0 0.915771 0.069347 3.597291 20 1 0 -0.114391 -0.132717 3.887292 21 1 0 1.570514 -0.585003 4.176937 22 1 0 1.151645 1.109651 3.854987 23 1 0 -0.950908 -0.058739 1.849858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353977 0.000000 3 N 2.433785 1.356390 0.000000 4 C 2.925268 2.431143 1.452219 0.000000 5 H 3.977380 3.322104 2.083645 1.089568 0.000000 6 H 2.793338 2.711140 2.098609 1.091390 1.766673 7 H 3.073250 2.800349 2.119375 1.097110 1.777629 8 C 1.456322 2.420179 3.720944 4.376094 5.420265 9 O 2.391050 2.844170 4.196415 5.139619 6.120617 10 O 2.322968 3.575881 4.755784 5.097787 6.170441 11 C 3.656597 4.788806 6.054674 6.510431 7.581708 12 C 4.695244 5.962081 7.126785 7.338091 8.404046 13 H 5.662257 6.877260 8.093237 8.381416 9.451383 14 H 4.802069 6.098999 7.188499 7.250292 8.317583 15 H 4.801672 6.099167 7.173304 7.279749 8.304008 16 H 3.979975 4.972227 6.260455 6.862999 7.895584 17 H 3.980412 4.971984 6.277731 6.831867 7.909744 18 H 1.080134 2.147327 2.785892 2.710430 3.773210 19 C 3.717388 2.427603 1.454928 2.473706 2.544736 20 H 3.893663 2.541002 2.089416 3.391507 3.579211 21 H 4.492972 3.266579 2.097153 2.729696 2.380658 22 H 4.196752 3.001410 2.125507 2.804091 2.814340 23 H 2.086462 1.085000 2.063633 3.382313 4.146023 6 7 8 9 10 6 H 0.000000 7 H 1.774999 0.000000 8 C 4.211437 4.458072 0.000000 9 O 5.121740 5.278228 1.216454 0.000000 10 O 4.724480 5.060535 1.362421 2.260605 0.000000 11 C 6.153931 6.460862 2.376702 2.656836 1.441181 12 C 6.842511 7.207961 3.653885 4.142139 2.386563 13 H 7.906710 8.253652 4.495370 4.764451 3.340053 14 H 6.796054 6.965361 3.943223 4.572677 2.651594 15 H 6.641459 7.248542 3.942464 4.571772 2.651545 16 H 6.478480 6.972681 2.637241 2.606550 2.070879 17 H 6.636020 6.679333 2.638333 2.608101 2.070909 18 H 2.301901 2.737510 2.179693 3.308034 2.466367 19 C 3.340362 3.018061 4.824220 5.020701 5.995059 20 H 4.130663 3.935876 4.733455 4.667054 6.019470 21 H 3.507282 3.459935 5.673059 5.917335 6.796217 22 H 3.836027 2.975378 5.285038 5.482841 6.418207 23 H 3.748057 3.746684 2.571473 2.491548 3.904093 11 12 13 14 15 11 C 0.000000 12 C 1.514153 0.000000 13 H 2.146109 1.092589 0.000000 14 H 2.161241 1.091736 1.770324 0.000000 15 H 2.161229 1.091732 1.770320 1.770399 0.000000 16 H 1.091827 2.171887 2.510127 3.078815 2.522114 17 H 1.091844 2.171896 2.510154 2.522111 3.078818 18 H 3.906738 4.631258 5.683148 4.593567 4.595476 19 C 7.198826 8.380591 9.297320 8.457478 8.500540 20 H 7.079849 8.380539 9.219237 8.561082 8.555627 21 H 8.039028 9.175104 10.115985 9.277247 9.196458 22 H 7.612956 8.770660 9.685336 8.731543 8.982568 23 H 4.885847 6.224077 7.029668 6.462756 6.463460 16 17 18 19 20 16 H 0.000000 17 H 1.761218 0.000000 18 H 4.371951 4.369916 0.000000 19 C 7.341605 7.291924 4.203356 0.000000 20 H 7.101280 7.107783 4.604544 1.089112 0.000000 21 H 8.130199 8.220963 4.850776 1.092178 1.768435 22 H 7.873704 7.587556 4.624206 1.097395 1.774083 23 H 4.926307 4.925355 3.075887 2.560160 2.203718 21 22 23 21 H 0.000000 22 H 1.775093 0.000000 23 H 3.471285 3.131519 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9131146 0.4821892 0.4343893 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9269907646 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000435 0.005116 -0.000700 Rot= 1.000000 0.000084 -0.000019 0.000034 Ang= 0.01 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 Symmetry not 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) = -479.924926090 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296251 0.002136022 -0.000119614 2 6 -0.000070324 -0.004399215 0.000037550 3 7 -0.000543049 0.003313126 0.000666935 4 6 0.000183466 -0.001599105 -0.000293992 5 1 -0.000117670 -0.000079531 -0.000135777 6 1 -0.000161894 0.000045729 -0.000077620 7 1 0.000165114 0.000116949 -0.000035968 8 6 0.000056569 -0.000068961 0.000026762 9 8 -0.000012987 0.000007538 0.000015541 10 8 -0.000023024 0.000019342 -0.000060933 11 6 0.000022718 -0.000006842 0.000017621 12 6 -0.000003119 0.000004027 -0.000005468 13 1 -0.000000246 -0.000000593 -0.000000818 14 1 0.000001711 -0.000000195 -0.000001063 15 1 -0.000000272 -0.000000105 0.000002365 16 1 -0.000007133 -0.000000681 -0.000000299 17 1 -0.000000461 -0.000001013 -0.000004676 18 1 0.000037702 0.000088284 0.000041947 19 6 0.000171116 0.000243225 0.000012318 20 1 0.000066423 0.000044047 -0.000062445 21 1 -0.000034199 0.000006653 -0.000110462 22 1 -0.000044216 0.000129879 0.000140406 23 1 0.000017523 0.000001417 -0.000052312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399215 RMS 0.000749034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982370 RMS 0.000322423 Search for a local minimum. Step number 12 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= 3.56D-06 DEPred=-5.83D-06 R=-6.10D-01 Trust test=-6.10D-01 RLast= 1.94D-01 DXMaxT set to 5.85D-01 ITU= -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00212 0.00576 0.00633 0.01156 Eigenvalues --- 0.01387 0.02088 0.02179 0.02685 0.03043 Eigenvalues --- 0.05359 0.05662 0.05703 0.05805 0.07298 Eigenvalues --- 0.07387 0.07443 0.07600 0.08132 0.11281 Eigenvalues --- 0.13637 0.15941 0.15990 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16014 0.16080 Eigenvalues --- 0.16324 0.16871 0.21755 0.21928 0.22051 Eigenvalues --- 0.23131 0.24960 0.25002 0.25040 0.26089 Eigenvalues --- 0.30921 0.34198 0.34223 0.34301 0.34341 Eigenvalues --- 0.34513 0.34590 0.34592 0.34613 0.34617 Eigenvalues --- 0.35068 0.35123 0.35473 0.35971 0.37772 Eigenvalues --- 0.38053 0.39508 0.40029 0.52272 0.53798 Eigenvalues --- 0.57127 0.967311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.89398869D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06120 0.47484 0.19853 0.00000 0.26542 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03191636 RMS(Int)= 0.00096012 Iteration 2 RMS(Cart)= 0.00105550 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001856 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00010 0.00006 -0.00081 -0.00075 2.55790 R2 2.75205 -0.00003 0.00068 -0.00025 0.00043 2.75248 R3 2.04116 0.00001 -0.00009 0.00010 0.00001 2.04117 R4 2.56321 -0.00036 0.00080 0.00040 0.00120 2.56441 R5 2.05035 -0.00004 0.00012 -0.00012 0.00000 2.05035 R6 2.74430 0.00011 0.00227 -0.00314 -0.00087 2.74343 R7 2.74941 0.00004 0.00158 -0.00133 0.00024 2.74966 R8 2.05899 -0.00016 -0.00088 0.00138 0.00050 2.05949 R9 2.06243 0.00000 0.00059 -0.00215 -0.00156 2.06086 R10 2.07324 0.00015 0.00028 0.00092 0.00120 2.07444 R11 2.29877 0.00002 -0.00002 -0.00019 -0.00020 2.29856 R12 2.57460 0.00005 -0.00009 -0.00007 -0.00016 2.57444 R13 2.72344 -0.00002 0.00008 0.00004 0.00011 2.72355 R14 2.86133 0.00000 0.00007 -0.00012 -0.00005 2.86128 R15 2.06325 0.00000 0.00006 -0.00011 -0.00005 2.06320 R16 2.06329 -0.00000 0.00003 -0.00005 -0.00002 2.06327 R17 2.06469 0.00000 -0.00003 0.00003 0.00000 2.06470 R18 2.06308 0.00000 0.00004 -0.00006 -0.00002 2.06306 R19 2.06307 -0.00000 0.00007 -0.00011 -0.00004 2.06303 R20 2.05812 -0.00009 0.00048 -0.00066 -0.00019 2.05794 R21 2.06392 -0.00008 -0.00114 0.00091 -0.00023 2.06368 R22 2.07378 0.00015 0.00031 0.00053 0.00084 2.07462 A1 2.07440 0.00004 0.00071 -0.00097 -0.00023 2.07417 A2 2.15412 -0.00008 -0.00093 0.00168 0.00078 2.15490 A3 2.05464 0.00003 0.00013 -0.00071 -0.00055 2.05409 A4 2.23020 -0.00037 -0.00172 0.00306 0.00137 2.23156 A5 2.04546 0.00021 0.00003 -0.00013 -0.00008 2.04538 A6 2.00624 0.00022 0.00121 -0.00240 -0.00116 2.00509 A7 2.09204 -0.00061 -0.00306 0.00003 -0.00312 2.08892 A8 2.08366 0.00032 -0.00234 -0.00314 -0.00552 2.07814 A9 2.03541 0.00046 0.00231 -0.01077 -0.00851 2.02690 A10 1.90749 -0.00001 0.00051 -0.00133 -0.00082 1.90667 A11 1.92656 -0.00024 -0.00206 -0.00147 -0.00352 1.92303 A12 1.94986 0.00024 0.00123 0.00276 0.00399 1.95385 A13 1.88845 0.00007 0.00250 -0.00404 -0.00154 1.88692 A14 1.89834 -0.00003 -0.00094 0.00147 0.00052 1.89887 A15 1.89191 -0.00003 -0.00119 0.00245 0.00126 1.89317 A16 2.21100 -0.00003 -0.00024 0.00028 0.00004 2.21104 A17 1.93651 0.00003 0.00023 -0.00045 -0.00022 1.93629 A18 2.13568 -0.00001 0.00000 0.00017 0.00017 2.13585 A19 2.02289 0.00000 0.00012 -0.00011 0.00001 2.02290 A20 1.87951 0.00000 -0.00001 0.00005 0.00004 1.87955 A21 1.90069 0.00000 -0.00024 0.00027 0.00003 1.90071 A22 1.90071 0.00000 0.00010 -0.00024 -0.00014 1.90057 A23 1.95273 -0.00000 -0.00005 0.00015 0.00010 1.95284 A24 1.95273 -0.00000 0.00018 -0.00024 -0.00006 1.95267 A25 1.87655 -0.00000 0.00002 0.00001 0.00003 1.87658 A26 1.91592 0.00000 -0.00009 0.00012 0.00003 1.91595 A27 1.93784 0.00000 -0.00001 0.00004 0.00003 1.93786 A28 1.93783 -0.00000 0.00006 -0.00010 -0.00004 1.93778 A29 1.88990 -0.00000 0.00006 -0.00009 -0.00003 1.88987 A30 1.88990 0.00000 -0.00002 0.00001 -0.00000 1.88989 A31 1.89110 0.00000 0.00001 0.00001 0.00002 1.89112 A32 1.91274 -0.00008 -0.00098 0.00154 0.00056 1.91330 A33 1.92034 -0.00013 -0.00185 -0.00019 -0.00204 1.91830 A34 1.95493 0.00021 0.00188 -0.00068 0.00120 1.95613 A35 1.89079 0.00006 0.00022 0.00047 0.00069 1.89149 A36 1.89300 -0.00007 -0.00071 0.00077 0.00006 1.89306 A37 1.89070 0.00001 0.00143 -0.00190 -0.00047 1.89023 D1 3.08277 0.00049 -0.00534 -0.00148 -0.00681 3.07596 D2 -0.00124 -0.00060 0.00349 -0.01320 -0.00971 -0.01095 D3 -0.06651 0.00047 -0.00516 -0.00248 -0.00764 -0.07415 D4 3.13266 -0.00062 0.00366 -0.01420 -0.01053 3.12213 D5 -0.00151 -0.00000 -0.00486 0.00642 0.00155 0.00004 D6 3.13900 -0.00001 -0.00815 0.01030 0.00215 3.14115 D7 -3.13586 0.00001 -0.00503 0.00735 0.00232 -3.13354 D8 0.00465 -0.00000 -0.00832 0.01124 0.00292 0.00757 D9 0.20944 -0.00198 -0.00000 0.00000 -0.00000 0.20944 D10 2.93908 -0.00142 -0.00570 -0.04028 -0.04601 2.89306 D11 -2.98864 -0.00091 -0.00870 0.01155 0.00287 -2.98577 D12 -0.25900 -0.00035 -0.01440 -0.02873 -0.04315 -0.30215 D13 -3.04075 0.00042 -0.02463 0.09515 0.07049 -2.97026 D14 -0.96578 0.00035 -0.02249 0.08849 0.06599 -0.89979 D15 1.14071 0.00031 -0.02458 0.09244 0.06783 1.20855 D16 0.50175 -0.00011 -0.01814 0.13269 0.11456 0.61631 D17 2.57673 -0.00017 -0.01600 0.12603 0.11005 2.68678 D18 -1.59996 -0.00021 -0.01809 0.12997 0.11190 -1.48806 D19 0.46159 -0.00013 0.04870 -0.01320 0.03545 0.49705 D20 2.53889 -0.00019 0.04725 -0.01179 0.03541 2.57430 D21 -1.64022 -0.00013 0.04903 -0.01478 0.03421 -1.60600 D22 -3.07890 0.00017 0.04198 -0.04977 -0.00774 -3.08664 D23 -1.00160 0.00011 0.04053 -0.04836 -0.00779 -1.00939 D24 1.10247 0.00017 0.04232 -0.05135 -0.00898 1.09349 D25 -3.14122 0.00000 0.00192 -0.00171 0.00021 -3.14100 D26 -0.00065 -0.00001 -0.00120 0.00198 0.00078 0.00013 D27 -3.14029 0.00000 -0.00143 0.00330 0.00187 -3.13842 D28 -1.01948 0.00000 -0.00164 0.00367 0.00204 -1.01744 D29 1.02207 0.00000 -0.00169 0.00370 0.00200 1.02408 D30 3.14155 0.00000 -0.00039 0.00062 0.00023 -3.14141 D31 -1.05257 0.00000 -0.00038 0.00061 0.00023 -1.05234 D32 1.05249 0.00000 -0.00034 0.00059 0.00025 1.05273 D33 1.05349 -0.00000 -0.00006 0.00016 0.00011 1.05359 D34 -3.14063 -0.00000 -0.00005 0.00016 0.00011 -3.14053 D35 -1.03558 -0.00000 -0.00001 0.00013 0.00012 -1.03545 D36 -1.05355 0.00000 -0.00017 0.00021 0.00004 -1.05350 D37 1.03552 0.00000 -0.00016 0.00020 0.00004 1.03556 D38 3.14058 0.00000 -0.00012 0.00018 0.00006 3.14063 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.166101 0.001800 NO RMS Displacement 0.031949 0.001200 NO Predicted change in Energy=-4.151183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006325 -0.081970 -0.002455 2 6 0 0.010964 -0.104493 1.350931 3 7 0 1.080971 -0.213544 2.178403 4 6 0 2.421981 -0.061233 1.643523 5 1 0 3.147039 -0.350375 2.404065 6 1 0 2.558726 -0.712679 0.779667 7 1 0 2.625815 0.972456 1.335329 8 6 0 -1.271608 -0.040504 -0.700101 9 8 0 -2.376613 -0.023016 -0.192009 10 8 0 -1.089035 -0.021854 -2.050017 11 6 0 -2.289031 0.020254 -2.847143 12 6 0 -1.874011 0.030606 -4.303243 13 1 0 -2.761112 0.062612 -4.940254 14 1 0 -1.258587 0.903607 -4.529039 15 1 0 -1.304118 -0.866010 -4.554508 16 1 0 -2.904798 -0.848366 -2.605567 17 1 0 -2.859613 0.912079 -2.580338 18 1 0 0.905238 -0.085421 -0.601323 19 6 0 0.916014 0.092220 3.591375 20 1 0 -0.111036 -0.109871 3.891839 21 1 0 1.579464 -0.537381 4.188049 22 1 0 1.143622 1.142540 3.815595 23 1 0 -0.951851 -0.079658 1.850528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 N 2.434814 1.357026 0.000000 4 C 2.923195 2.429091 1.451759 0.000000 5 H 3.965787 3.317305 2.082854 1.089834 0.000000 6 H 2.743039 2.680918 2.095079 1.090562 1.765232 7 H 3.124613 2.827986 2.122242 1.097745 1.778694 8 C 1.456551 2.419879 3.721607 4.374426 5.408910 9 O 2.391191 2.843910 4.196432 5.137815 6.112078 10 O 2.322916 3.575370 4.756597 5.096177 6.155575 11 C 3.656687 4.788462 6.055386 6.508944 7.567260 12 C 4.695223 5.961633 7.127641 7.336757 8.387138 13 H 5.662285 6.876870 8.094019 8.380090 9.434820 14 H 4.802221 6.099350 7.191060 7.251070 8.309630 15 H 4.801372 6.097832 7.172619 7.276473 8.276498 16 H 3.979723 4.970804 6.259052 6.859221 7.872048 17 H 3.980855 4.972776 6.280195 6.832537 7.906828 18 H 1.080139 2.147414 2.788222 2.709322 3.758754 19 C 3.711265 2.424335 1.455057 2.466904 2.565748 20 H 3.896161 2.543841 2.089854 3.387250 3.589758 21 H 4.499165 3.270600 2.095720 2.722346 2.382197 22 H 4.167777 2.985393 2.126801 2.793057 2.869650 23 H 2.086061 1.085001 2.063442 3.380227 4.144947 6 7 8 9 10 6 H 0.000000 7 H 1.775652 0.000000 8 C 4.160888 4.512091 0.000000 9 O 5.077141 5.324285 1.216346 0.000000 10 O 4.668031 5.123410 1.362334 2.260542 0.000000 11 C 6.098500 6.523456 2.376686 2.656930 1.441241 12 C 6.785102 7.275233 3.653845 4.142189 2.386623 13 H 7.849793 8.320441 4.495348 4.764557 3.340127 14 H 6.735475 7.034496 3.943638 4.573668 2.651561 15 H 6.587754 7.315361 3.941950 4.570807 2.651667 16 H 6.428710 7.030912 2.636428 2.604888 2.070930 17 H 6.579351 6.739882 2.639027 2.609943 2.070849 18 H 2.243794 2.798234 2.179549 3.307866 2.465741 19 C 3.354409 2.964452 4.818721 5.016838 5.988200 20 H 4.144468 3.898400 4.736839 4.670995 6.022448 21 H 3.550599 3.393003 5.680626 5.924527 6.804419 22 H 3.828996 2.894398 5.255895 5.459987 6.383257 23 H 3.724460 3.764580 2.570892 2.491006 3.903384 11 12 13 14 15 11 C 0.000000 12 C 1.514125 0.000000 13 H 2.146105 1.092591 0.000000 14 H 2.161227 1.091723 1.770296 0.000000 15 H 2.161160 1.091711 1.770302 1.770386 0.000000 16 H 1.091800 2.171916 2.510237 3.078825 2.522074 17 H 1.091834 2.171822 2.510080 2.522061 3.078719 18 H 3.906178 4.630540 5.682460 4.592087 4.595459 19 C 7.192497 8.373352 9.290362 8.445612 8.497211 20 H 7.083395 8.383745 9.222718 8.558925 8.563642 21 H 8.047990 9.184288 10.125538 9.280011 9.211696 22 H 7.578569 8.732585 9.647698 8.686807 8.948984 23 H 4.885299 6.223458 7.029110 6.462180 6.462734 16 17 18 19 20 16 H 0.000000 17 H 1.761205 0.000000 18 H 4.372122 4.368707 0.000000 19 C 7.340667 7.281316 4.196474 0.000000 20 H 7.111031 7.105500 4.606725 1.089013 0.000000 21 H 8.146075 8.222980 4.857668 1.092054 1.768698 22 H 7.847594 7.548970 4.590630 1.097840 1.774405 23 H 4.925616 4.925004 3.075774 2.559103 2.207903 21 22 23 21 H 0.000000 22 H 1.775054 0.000000 23 H 3.475783 3.121900 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9128777 0.4825080 0.4348166 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.0576753939 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000306 -0.008599 0.001377 Rot= 1.000000 -0.000577 0.000074 -0.000726 Ang= -0.11 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 Symmetry not 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) = -479.924953483 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082533 0.001919950 -0.000080701 2 6 -0.000527613 -0.003722909 -0.000380955 3 7 -0.000041691 0.004036470 0.000560659 4 6 0.000632095 -0.002033488 -0.000251034 5 1 0.000028162 0.000141738 0.000025685 6 1 -0.000016325 0.000033076 0.000006626 7 1 -0.000057174 -0.000021291 0.000026905 8 6 -0.000068049 -0.000199076 -0.000094926 9 8 0.000023743 0.000055189 0.000015294 10 8 -0.000011153 0.000081199 -0.000019538 11 6 0.000004132 0.000020134 0.000000011 12 6 -0.000001162 0.000004601 -0.000010021 13 1 0.000000907 -0.000002739 0.000007367 14 1 0.000005255 0.000005439 -0.000002017 15 1 0.000005665 -0.000009018 -0.000004265 16 1 0.000001869 -0.000008999 0.000007882 17 1 -0.000010111 0.000004037 0.000000864 18 1 -0.000107925 -0.000012033 0.000032198 19 6 0.000240146 -0.000181437 0.000357791 20 1 -0.000046977 -0.000002744 -0.000032650 21 1 -0.000020216 0.000027864 -0.000029559 22 1 -0.000081971 0.000012266 -0.000081423 23 1 -0.000034138 -0.000148230 -0.000054191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036470 RMS 0.000757177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778408 RMS 0.000293740 Search for a local minimum. Step number 13 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 DE= -2.74D-05 DEPred=-4.15D-05 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 9.8316D-01 7.3522D-01 Trust test= 6.60D-01 RLast= 2.45D-01 DXMaxT set to 7.35D-01 ITU= 1 -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00218 0.00576 0.00704 0.01156 Eigenvalues --- 0.01389 0.02092 0.02180 0.02682 0.03116 Eigenvalues --- 0.05359 0.05662 0.05703 0.05805 0.07287 Eigenvalues --- 0.07377 0.07463 0.07626 0.08161 0.11281 Eigenvalues --- 0.13637 0.15924 0.15987 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16080 Eigenvalues --- 0.16323 0.16859 0.21925 0.22043 0.22056 Eigenvalues --- 0.22771 0.24962 0.25002 0.25033 0.26064 Eigenvalues --- 0.30922 0.34192 0.34234 0.34294 0.34340 Eigenvalues --- 0.34513 0.34590 0.34592 0.34613 0.34617 Eigenvalues --- 0.35039 0.35130 0.35463 0.35981 0.37774 Eigenvalues --- 0.38041 0.39510 0.40340 0.52276 0.53813 Eigenvalues --- 0.58488 0.967391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.29501999D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76926 -0.28629 0.42858 -0.23619 0.55249 RFO-DIIS coefs: -0.12843 -0.09942 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01738843 RMS(Int)= 0.00031821 Iteration 2 RMS(Cart)= 0.00034241 RMS(Int)= 0.00006740 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006740 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00018 0.00060 0.00004 0.00064 2.55854 R2 2.75248 0.00009 -0.00004 -0.00015 -0.00020 2.75229 R3 2.04117 -0.00011 -0.00014 -0.00001 -0.00014 2.04102 R4 2.56441 0.00070 -0.00024 -0.00003 -0.00027 2.56414 R5 2.05035 0.00000 0.00003 -0.00005 -0.00002 2.05033 R6 2.74343 0.00042 0.00131 -0.00011 0.00121 2.74463 R7 2.74966 0.00017 0.00018 -0.00006 0.00012 2.74978 R8 2.05949 -0.00000 -0.00047 0.00002 -0.00045 2.05904 R9 2.06086 -0.00003 0.00096 -0.00012 0.00083 2.06170 R10 2.07444 -0.00004 -0.00058 -0.00004 -0.00062 2.07382 R11 2.29856 -0.00001 0.00013 -0.00002 0.00011 2.29867 R12 2.57444 0.00002 0.00015 -0.00001 0.00014 2.57458 R13 2.72355 -0.00001 -0.00006 -0.00004 -0.00010 2.72345 R14 2.86128 0.00001 0.00006 -0.00001 0.00005 2.86133 R15 2.06320 0.00001 0.00004 0.00001 0.00005 2.06325 R16 2.06327 0.00001 0.00002 -0.00001 0.00002 2.06328 R17 2.06470 -0.00001 -0.00001 -0.00000 -0.00001 2.06469 R18 2.06306 0.00001 0.00003 -0.00000 0.00002 2.06308 R19 2.06303 0.00001 0.00004 -0.00001 0.00003 2.06307 R20 2.05794 0.00004 0.00018 -0.00010 0.00008 2.05801 R21 2.06368 -0.00004 0.00001 -0.00010 -0.00008 2.06360 R22 2.07462 -0.00002 -0.00040 0.00008 -0.00032 2.07430 A1 2.07417 0.00005 0.00038 -0.00006 0.00030 2.07447 A2 2.15490 0.00001 -0.00058 0.00007 -0.00053 2.15437 A3 2.05409 -0.00006 0.00025 -0.00001 0.00023 2.05431 A4 2.23156 0.00035 -0.00077 0.00019 -0.00059 2.23097 A5 2.04538 -0.00019 -0.00030 0.00004 -0.00027 2.04511 A6 2.00509 -0.00013 0.00091 -0.00024 0.00067 2.00575 A7 2.08892 0.00027 0.00131 0.00028 0.00200 2.09092 A8 2.07814 -0.00021 0.00286 0.00057 0.00373 2.08187 A9 2.02690 0.00018 0.00466 -0.00084 0.00414 2.03104 A10 1.90667 0.00007 0.00079 -0.00016 0.00064 1.90731 A11 1.92303 0.00002 0.00142 0.00036 0.00179 1.92482 A12 1.95385 -0.00012 -0.00168 -0.00097 -0.00265 1.95119 A13 1.88692 0.00005 0.00112 0.00049 0.00162 1.88853 A14 1.89887 -0.00004 -0.00065 0.00013 -0.00053 1.89834 A15 1.89317 0.00002 -0.00096 0.00020 -0.00076 1.89241 A16 2.21104 -0.00004 -0.00007 -0.00010 -0.00017 2.21087 A17 1.93629 0.00002 0.00024 -0.00006 0.00018 1.93647 A18 2.13585 0.00001 -0.00017 0.00016 -0.00001 2.13584 A19 2.02290 0.00001 0.00006 -0.00006 -0.00000 2.02290 A20 1.87955 -0.00000 -0.00001 -0.00002 -0.00004 1.87951 A21 1.90071 -0.00001 -0.00007 0.00005 -0.00001 1.90070 A22 1.90057 0.00001 0.00011 -0.00000 0.00010 1.90067 A23 1.95284 0.00001 -0.00007 0.00001 -0.00006 1.95278 A24 1.95267 0.00000 0.00006 -0.00003 0.00004 1.95270 A25 1.87658 -0.00000 -0.00002 -0.00001 -0.00003 1.87655 A26 1.91595 -0.00001 -0.00003 -0.00001 -0.00004 1.91590 A27 1.93786 0.00000 -0.00001 0.00002 0.00001 1.93787 A28 1.93778 0.00000 0.00003 -0.00002 0.00001 1.93779 A29 1.88987 0.00000 0.00003 0.00001 0.00004 1.88991 A30 1.88989 0.00000 -0.00000 0.00001 0.00000 1.88990 A31 1.89112 -0.00000 -0.00001 0.00000 -0.00001 1.89111 A32 1.91330 -0.00006 -0.00057 -0.00028 -0.00084 1.91246 A33 1.91830 0.00004 0.00112 -0.00024 0.00088 1.91918 A34 1.95613 -0.00009 -0.00061 0.00019 -0.00042 1.95571 A35 1.89149 0.00003 -0.00022 0.00007 -0.00015 1.89134 A36 1.89306 0.00002 -0.00033 0.00003 -0.00029 1.89277 A37 1.89023 0.00007 0.00060 0.00023 0.00083 1.89106 D1 3.07596 0.00045 0.00226 -0.00015 0.00210 3.07806 D2 -0.01095 -0.00044 0.00627 0.00013 0.00640 -0.00455 D3 -0.07415 0.00043 0.00281 -0.00121 0.00159 -0.07255 D4 3.12213 -0.00045 0.00682 -0.00093 0.00589 3.12802 D5 0.00004 0.00002 -0.00154 -0.00106 -0.00260 -0.00256 D6 3.14115 -0.00010 -0.00266 -0.00082 -0.00348 3.13767 D7 -3.13354 0.00003 -0.00205 -0.00006 -0.00211 -3.13565 D8 0.00757 -0.00008 -0.00317 0.00018 -0.00299 0.00458 D9 0.20944 -0.00178 0.00000 0.00000 -0.00000 0.20944 D10 2.89306 -0.00114 0.02585 -0.00019 0.02568 2.91874 D11 -2.98577 -0.00091 -0.00397 -0.00027 -0.00425 -2.99001 D12 -0.30215 -0.00027 0.02188 -0.00046 0.02144 -0.28071 D13 -2.97026 0.00016 -0.04000 -0.00038 -0.04033 -3.01059 D14 -0.89979 0.00027 -0.03727 0.00034 -0.03689 -0.93668 D15 1.20855 0.00024 -0.03864 0.00020 -0.03840 1.17015 D16 0.61631 -0.00036 -0.06462 -0.00055 -0.06521 0.55110 D17 2.68678 -0.00025 -0.06189 0.00017 -0.06177 2.62501 D18 -1.48806 -0.00028 -0.06326 0.00003 -0.06328 -1.55134 D19 0.49705 -0.00033 -0.01682 -0.00004 -0.01676 0.48029 D20 2.57430 -0.00030 -0.01675 -0.00027 -0.01692 2.55738 D21 -1.60600 -0.00025 -0.01563 -0.00002 -0.01554 -1.62155 D22 -3.08664 0.00031 0.00757 0.00005 0.00752 -3.07913 D23 -1.00939 0.00034 0.00764 -0.00018 0.00736 -1.00203 D24 1.09349 0.00039 0.00876 0.00007 0.00873 1.10222 D25 -3.14100 0.00006 0.00038 -0.00042 -0.00004 -3.14105 D26 0.00013 -0.00005 -0.00069 -0.00019 -0.00087 -0.00075 D27 -3.13842 0.00000 -0.00114 0.00011 -0.00103 -3.13945 D28 -1.01744 -0.00000 -0.00127 0.00014 -0.00113 -1.01857 D29 1.02408 -0.00000 -0.00127 0.00016 -0.00111 1.02296 D30 -3.14141 -0.00001 -0.00020 0.00003 -0.00017 -3.14158 D31 -1.05234 -0.00001 -0.00019 0.00004 -0.00015 -1.05249 D32 1.05273 -0.00000 -0.00019 0.00004 -0.00015 1.05258 D33 1.05359 0.00000 -0.00007 -0.00003 -0.00010 1.05350 D34 -3.14053 0.00000 -0.00006 -0.00001 -0.00007 -3.14060 D35 -1.03545 0.00000 -0.00006 -0.00001 -0.00008 -1.03553 D36 -1.05350 0.00000 -0.00004 -0.00001 -0.00004 -1.05355 D37 1.03556 0.00000 -0.00003 0.00001 -0.00002 1.03554 D38 3.14063 0.00000 -0.00003 0.00001 -0.00003 3.14061 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.089972 0.001800 NO RMS Displacement 0.017389 0.001200 NO Predicted change in Energy=-1.293871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005782 -0.079431 -0.003513 2 6 0 0.011004 -0.093949 1.350319 3 7 0 1.081490 -0.200882 2.177216 4 6 0 2.424018 -0.055540 1.642471 5 1 0 3.148756 -0.302764 2.417621 6 1 0 2.573757 -0.739006 0.805368 7 1 0 2.615165 0.967268 1.293683 8 6 0 -1.271996 -0.036124 -0.701113 9 8 0 -2.376835 -0.012977 -0.192753 10 8 0 -1.089730 -0.021923 -2.051200 11 6 0 -2.289772 0.021450 -2.848094 12 6 0 -1.875022 0.027841 -4.304320 13 1 0 -2.762203 0.060513 -4.941176 14 1 0 -1.257661 0.898984 -4.532059 15 1 0 -1.307199 -0.870593 -4.553851 16 1 0 -2.907526 -0.845272 -2.604666 17 1 0 -2.858266 0.915122 -2.582981 18 1 0 0.904628 -0.090196 -0.602260 19 6 0 0.916514 0.081273 3.595155 20 1 0 -0.111796 -0.122218 3.890464 21 1 0 1.576557 -0.560704 4.182262 22 1 0 1.146858 1.126936 3.836843 23 1 0 -0.951777 -0.067810 1.849892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353920 0.000000 3 N 2.434642 1.356884 0.000000 4 C 2.925354 2.430938 1.452397 0.000000 5 H 3.973670 3.320877 2.083690 1.089597 0.000000 6 H 2.771971 2.698290 2.097237 1.091004 1.766434 7 H 3.096317 2.812658 2.120699 1.097418 1.777902 8 C 1.456447 2.420290 3.721669 4.376446 5.416701 9 O 2.391045 2.844188 4.196674 5.139849 6.118022 10 O 2.323031 3.575910 4.756651 5.098113 6.165549 11 C 3.656691 4.788899 6.055459 6.510831 7.576969 12 C 4.695303 5.962119 7.127664 7.338461 8.398341 13 H 5.662318 6.877314 8.094061 8.381812 9.445809 14 H 4.802219 6.098999 7.189973 7.251944 8.316175 15 H 4.801607 6.099185 7.173675 7.278784 8.293334 16 H 3.979934 4.972345 6.260502 6.862012 7.886459 17 H 3.980649 4.972101 6.279062 6.833678 7.910347 18 H 1.080063 2.147357 2.787296 2.710824 3.768419 19 C 3.715599 2.426920 1.455122 2.470680 2.552837 20 H 3.895987 2.543269 2.089339 3.389435 3.582327 21 H 4.496629 3.269360 2.096371 2.724686 2.377457 22 H 4.183982 2.993915 2.126437 2.800830 2.840040 23 H 2.086185 1.084991 2.063740 3.382183 4.146310 6 7 8 9 10 6 H 0.000000 7 H 1.775257 0.000000 8 C 4.189671 4.482860 0.000000 9 O 5.102129 5.300042 1.216402 0.000000 10 O 4.700566 5.088516 1.362409 2.260651 0.000000 11 C 6.130252 6.489014 2.376702 2.656991 1.441188 12 C 6.818255 7.237537 3.653879 4.142278 2.386569 13 H 7.882542 8.283222 4.495352 4.764602 3.340049 14 H 6.771329 6.995907 3.943448 4.573161 2.651591 15 H 6.618184 7.277110 3.942229 4.571521 2.651566 16 H 6.456322 6.998754 2.636891 2.606084 2.070896 17 H 6.612407 6.707436 2.638664 2.608896 2.070884 18 H 2.277798 2.763832 2.179539 3.307818 2.466080 19 C 3.346972 2.994524 4.822995 5.020287 5.993078 20 H 4.136476 3.920022 4.736671 4.670652 6.022440 21 H 3.525565 3.428891 5.677745 5.921998 6.801133 22 H 3.835051 2.940932 5.272249 5.472975 6.402441 23 H 3.737769 3.755507 2.571220 2.491224 3.903800 11 12 13 14 15 11 C 0.000000 12 C 1.514151 0.000000 13 H 2.146092 1.092586 0.000000 14 H 2.161262 1.091736 1.770327 0.000000 15 H 2.161203 1.091729 1.770315 1.770404 0.000000 16 H 1.091827 2.171915 2.510148 3.078852 2.522105 17 H 1.091842 2.171875 2.510113 2.522122 3.078784 18 H 3.906459 4.630943 5.682830 4.593178 4.595244 19 C 7.197174 8.378379 9.295286 8.452650 8.500427 20 H 7.083247 8.383673 9.222576 8.561235 8.561280 21 H 8.044458 9.180515 10.121653 9.279163 9.204985 22 H 7.597427 8.753188 9.668073 8.710464 8.967512 23 H 4.885619 6.223814 7.029418 6.462009 6.463646 16 17 18 19 20 16 H 0.000000 17 H 1.761217 0.000000 18 H 4.371760 4.369587 0.000000 19 C 7.342994 7.287910 4.200933 0.000000 20 H 7.108138 7.108070 4.606377 1.089054 0.000000 21 H 8.139433 8.222787 4.854330 1.092009 1.768601 22 H 7.862612 7.569678 4.609308 1.097671 1.774111 23 H 4.926712 4.924553 3.075677 2.560992 2.207365 21 22 23 21 H 0.000000 22 H 1.775410 0.000000 23 H 3.474962 3.127244 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9127429 0.4822072 0.4344753 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9435563035 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000042 0.004527 -0.000824 Rot= 1.000000 0.000271 -0.000034 0.000282 Ang= 0.04 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 Symmetry not 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) = -479.924952502 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246889 0.002097679 0.000017926 2 6 -0.000168450 -0.004334212 -0.000106468 3 7 -0.000113823 0.003648222 0.000551690 4 6 0.000081128 -0.001620531 -0.000345975 5 1 -0.000057285 -0.000048652 -0.000051449 6 1 -0.000083199 0.000018500 -0.000035909 7 1 0.000102537 0.000040293 -0.000015784 8 6 0.000015551 -0.000033854 0.000014364 9 8 -0.000008466 0.000005762 -0.000009296 10 8 -0.000012992 0.000011919 -0.000002385 11 6 0.000005796 0.000001521 0.000003232 12 6 -0.000002538 -0.000000344 -0.000003380 13 1 0.000000144 -0.000000149 -0.000000857 14 1 -0.000000256 -0.000000608 0.000000825 15 1 0.000000289 -0.000000235 -0.000000109 16 1 -0.000000393 -0.000000190 0.000000703 17 1 -0.000001642 0.000000599 -0.000001946 18 1 0.000031767 0.000031944 0.000012531 19 6 -0.000002121 0.000126150 -0.000022448 20 1 -0.000004199 0.000016205 0.000003271 21 1 -0.000006577 0.000009201 -0.000040179 22 1 -0.000022063 0.000019978 0.000036667 23 1 -0.000000098 0.000010803 -0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334212 RMS 0.000758720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937512 RMS 0.000298216 Search for a local minimum. Step number 14 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 DE= 9.81D-07 DEPred=-1.29D-06 R=-7.58D-01 Trust test=-7.58D-01 RLast= 1.37D-01 DXMaxT set to 3.68D-01 ITU= -1 1 -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00229 0.00576 0.00703 0.01155 Eigenvalues --- 0.01374 0.02070 0.02177 0.02674 0.03010 Eigenvalues --- 0.05360 0.05662 0.05703 0.05806 0.07286 Eigenvalues --- 0.07381 0.07428 0.07601 0.08053 0.11281 Eigenvalues --- 0.13636 0.15877 0.15964 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16051 0.16079 Eigenvalues --- 0.16436 0.16872 0.21926 0.22016 0.22211 Eigenvalues --- 0.22954 0.25001 0.25005 0.25046 0.26221 Eigenvalues --- 0.30921 0.34191 0.34220 0.34297 0.34348 Eigenvalues --- 0.34513 0.34590 0.34592 0.34613 0.34617 Eigenvalues --- 0.35077 0.35109 0.35470 0.35993 0.37677 Eigenvalues --- 0.38007 0.39442 0.39631 0.52274 0.53925 Eigenvalues --- 0.58055 0.967361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.28811427D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02880 0.59165 0.00000 0.37954 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01120191 RMS(Int)= 0.00010768 Iteration 2 RMS(Cart)= 0.00011922 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000514 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55854 -0.00001 -0.00041 0.00020 -0.00021 2.55833 R2 2.75229 0.00000 0.00044 -0.00021 0.00023 2.75252 R3 2.04102 0.00002 0.00002 -0.00007 -0.00005 2.04097 R4 2.56414 -0.00021 0.00074 -0.00005 0.00069 2.56482 R5 2.05033 -0.00000 0.00010 -0.00009 0.00001 2.05034 R6 2.74463 0.00004 -0.00043 0.00028 -0.00015 2.74449 R7 2.74978 0.00002 0.00038 -0.00016 0.00022 2.75000 R8 2.05904 -0.00006 0.00013 0.00002 0.00015 2.05919 R9 2.06170 0.00000 -0.00045 -0.00008 -0.00053 2.06117 R10 2.07382 0.00006 0.00045 -0.00007 0.00038 2.07420 R11 2.29867 0.00000 -0.00011 0.00002 -0.00009 2.29858 R12 2.57458 0.00000 -0.00021 0.00010 -0.00010 2.57448 R13 2.72345 -0.00000 0.00013 -0.00007 0.00006 2.72351 R14 2.86133 0.00000 -0.00003 0.00001 -0.00002 2.86131 R15 2.06325 0.00000 -0.00003 0.00001 -0.00001 2.06324 R16 2.06328 0.00000 -0.00001 0.00001 -0.00001 2.06327 R17 2.06469 0.00000 -0.00000 0.00000 -0.00000 2.06469 R18 2.06308 -0.00000 -0.00002 0.00001 -0.00001 2.06308 R19 2.06307 0.00000 -0.00001 0.00000 -0.00001 2.06306 R20 2.05801 0.00000 0.00023 -0.00020 0.00003 2.05804 R21 2.06360 -0.00003 -0.00032 0.00013 -0.00019 2.06341 R22 2.07430 0.00002 0.00016 0.00008 0.00024 2.07453 A1 2.07447 0.00001 0.00002 -0.00003 -0.00001 2.07446 A2 2.15437 -0.00003 0.00025 0.00002 0.00027 2.15464 A3 2.05431 0.00002 -0.00028 0.00001 -0.00027 2.05404 A4 2.23097 -0.00015 0.00081 0.00003 0.00085 2.23182 A5 2.04511 0.00013 -0.00017 -0.00009 -0.00026 2.04485 A6 2.00575 0.00007 -0.00057 0.00001 -0.00056 2.00519 A7 2.09092 -0.00032 -0.00096 0.00017 -0.00077 2.09015 A8 2.08187 -0.00004 -0.00397 0.00141 -0.00253 2.07934 A9 2.03104 0.00055 -0.00051 -0.00170 -0.00218 2.02886 A10 1.90731 -0.00003 -0.00018 -0.00000 -0.00019 1.90712 A11 1.92482 -0.00013 -0.00189 0.00049 -0.00140 1.92342 A12 1.95119 0.00016 0.00243 -0.00090 0.00153 1.95272 A13 1.88853 0.00004 -0.00056 0.00018 -0.00038 1.88815 A14 1.89834 -0.00002 0.00004 0.00003 0.00007 1.89842 A15 1.89241 -0.00002 0.00009 0.00024 0.00032 1.89273 A16 2.21087 0.00001 0.00004 -0.00005 -0.00002 2.21085 A17 1.93647 0.00001 -0.00007 0.00000 -0.00006 1.93641 A18 2.13584 -0.00002 0.00003 0.00005 0.00008 2.13592 A19 2.02290 0.00000 0.00005 -0.00004 0.00002 2.02292 A20 1.87951 0.00000 0.00003 -0.00001 0.00001 1.87952 A21 1.90070 -0.00000 -0.00010 0.00008 -0.00002 1.90068 A22 1.90067 0.00000 -0.00005 0.00000 -0.00004 1.90063 A23 1.95278 -0.00000 0.00004 -0.00000 0.00004 1.95281 A24 1.95270 -0.00000 0.00004 -0.00005 -0.00000 1.95270 A25 1.87655 0.00000 0.00004 -0.00002 0.00002 1.87657 A26 1.91590 0.00000 -0.00001 0.00000 -0.00000 1.91590 A27 1.93787 -0.00000 -0.00002 0.00002 0.00001 1.93788 A28 1.93779 0.00000 0.00002 -0.00003 -0.00000 1.93779 A29 1.88991 0.00000 -0.00001 0.00000 -0.00001 1.88990 A30 1.88990 -0.00000 -0.00001 0.00000 -0.00000 1.88990 A31 1.89111 0.00000 0.00001 -0.00000 0.00001 1.89112 A32 1.91246 0.00000 0.00026 -0.00018 0.00008 1.91253 A33 1.91918 -0.00005 -0.00133 0.00046 -0.00088 1.91830 A34 1.95571 0.00006 0.00111 -0.00049 0.00062 1.95633 A35 1.89134 0.00002 -0.00005 0.00025 0.00020 1.89154 A36 1.89277 -0.00003 0.00024 -0.00019 0.00004 1.89281 A37 1.89106 0.00000 -0.00023 0.00018 -0.00005 1.89100 D1 3.07806 0.00052 -0.00127 -0.00100 -0.00227 3.07579 D2 -0.00455 -0.00056 -0.00285 0.00009 -0.00275 -0.00730 D3 -0.07255 0.00051 -0.00278 -0.00039 -0.00317 -0.07573 D4 3.12802 -0.00056 -0.00436 0.00071 -0.00365 3.12437 D5 -0.00256 -0.00000 -0.00052 0.00019 -0.00033 -0.00289 D6 3.13767 -0.00001 -0.00094 0.00058 -0.00036 3.13732 D7 -3.13565 0.00001 0.00091 -0.00039 0.00052 -3.13513 D8 0.00458 -0.00000 0.00049 0.00000 0.00049 0.00507 D9 0.20944 -0.00194 0.00000 0.00000 0.00000 0.20944 D10 2.91874 -0.00130 -0.01371 -0.00072 -0.01443 2.90432 D11 -2.99001 -0.00088 0.00156 -0.00108 0.00048 -2.98954 D12 -0.28071 -0.00025 -0.01215 -0.00180 -0.01395 -0.29466 D13 -3.01059 0.00033 0.02589 -0.00222 0.02367 -2.98692 D14 -0.93668 0.00028 0.02397 -0.00171 0.02225 -0.91444 D15 1.17015 0.00027 0.02440 -0.00168 0.02272 1.19286 D16 0.55110 -0.00016 0.04004 -0.00225 0.03779 0.58890 D17 2.62501 -0.00020 0.03811 -0.00174 0.03637 2.66138 D18 -1.55134 -0.00021 0.03855 -0.00171 0.03684 -1.51450 D19 0.48029 -0.00020 0.03039 -0.01250 0.01789 0.49818 D20 2.55738 -0.00021 0.02967 -0.01203 0.01764 2.57502 D21 -1.62155 -0.00020 0.02920 -0.01182 0.01738 -1.60417 D22 -3.07913 0.00021 0.01708 -0.01278 0.00430 -3.07482 D23 -1.00203 0.00020 0.01637 -0.01231 0.00406 -0.99798 D24 1.10222 0.00021 0.01589 -0.01210 0.00380 1.10602 D25 -3.14105 0.00000 0.00033 -0.00020 0.00014 -3.14091 D26 -0.00075 -0.00001 -0.00007 0.00017 0.00011 -0.00064 D27 -3.13945 0.00000 0.00019 0.00031 0.00050 -3.13895 D28 -1.01857 0.00000 0.00020 0.00035 0.00054 -1.01803 D29 1.02296 0.00000 0.00015 0.00037 0.00052 1.02348 D30 -3.14158 -0.00000 0.00000 0.00005 0.00005 -3.14153 D31 -1.05249 -0.00000 -0.00002 0.00007 0.00004 -1.05245 D32 1.05258 -0.00000 -0.00000 0.00006 0.00006 1.05264 D33 1.05350 -0.00000 0.00009 -0.00004 0.00005 1.05354 D34 -3.14060 -0.00000 0.00006 -0.00002 0.00004 -3.14056 D35 -1.03553 -0.00000 0.00008 -0.00003 0.00005 -1.03548 D36 -1.05355 0.00000 -0.00002 0.00002 0.00000 -1.05355 D37 1.03554 0.00000 -0.00004 0.00004 -0.00001 1.03553 D38 3.14061 0.00000 -0.00002 0.00003 0.00001 3.14062 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.057184 0.001800 NO RMS Displacement 0.011205 0.001200 NO Predicted change in Energy=-6.466186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006122 -0.081785 -0.003260 2 6 0 0.011363 -0.099240 1.350428 3 7 0 1.081458 -0.207848 2.178208 4 6 0 2.423920 -0.061119 1.643889 5 1 0 3.148135 -0.333024 2.411334 6 1 0 2.564986 -0.726965 0.791581 7 1 0 2.624266 0.967620 1.317807 8 6 0 -1.271864 -0.039970 -0.700829 9 8 0 -2.376711 -0.020858 -0.192432 10 8 0 -1.089546 -0.021944 -2.050809 11 6 0 -2.289646 0.020554 -2.847719 12 6 0 -1.874829 0.030871 -4.303895 13 1 0 -2.762043 0.063046 -4.940731 14 1 0 -1.259268 0.903767 -4.529769 15 1 0 -1.305143 -0.865859 -4.555279 16 1 0 -2.905579 -0.847962 -2.606106 17 1 0 -2.860004 0.912484 -2.580765 18 1 0 0.904824 -0.088304 -0.602235 19 6 0 0.915885 0.089667 3.593053 20 1 0 -0.110104 -0.119643 3.892394 21 1 0 1.582671 -0.539759 4.185911 22 1 0 1.137387 1.140071 3.822710 23 1 0 -0.951534 -0.073801 1.849823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353810 0.000000 3 N 2.435373 1.357247 0.000000 4 C 2.925624 2.430639 1.452319 0.000000 5 H 3.970595 3.319565 2.083547 1.089675 0.000000 6 H 2.756050 2.688371 2.095965 1.090724 1.766027 7 H 3.114666 2.822501 2.121855 1.097620 1.778177 8 C 1.456571 2.420297 3.722252 4.376868 5.413670 9 O 2.391107 2.844198 4.196884 5.140016 6.115633 10 O 2.323042 3.575805 4.757352 5.098703 6.161609 11 C 3.656771 4.788886 6.056109 6.511446 7.573118 12 C 4.695331 5.962048 7.128413 7.339199 8.393860 13 H 5.662362 6.877267 8.094762 8.382533 9.441395 14 H 4.802272 6.098954 7.191081 7.253340 8.314672 15 H 4.801569 6.099038 7.174168 7.278956 8.285486 16 H 3.979930 4.972253 6.260661 6.861862 7.879551 17 H 3.980802 4.972184 6.279975 6.834871 7.910125 18 H 1.080037 2.147390 2.788611 2.711727 3.764828 19 C 3.713560 2.425534 1.455238 2.469038 2.560872 20 H 3.897571 2.544948 2.089506 3.388286 3.585414 21 H 4.499377 3.271548 2.095770 2.720050 2.375403 22 H 4.172617 2.985967 2.127064 2.800944 2.864454 23 H 2.085926 1.084995 2.063701 3.381754 4.146055 6 7 8 9 10 6 H 0.000000 7 H 1.775400 0.000000 8 C 4.173807 4.502217 0.000000 9 O 5.087951 5.316736 1.216356 0.000000 10 O 4.683144 5.110695 1.362354 2.260611 0.000000 11 C 6.113162 6.511150 2.376695 2.657037 1.441220 12 C 6.800746 7.261053 3.653857 4.142305 2.386599 13 H 7.865161 8.306616 4.495333 4.764648 3.340078 14 H 6.752850 7.019976 3.943549 4.573413 2.651602 15 H 6.601977 7.300345 3.942079 4.571293 2.651612 16 H 6.440963 7.019446 2.636657 2.605691 2.070903 17 H 6.594773 6.728976 2.638847 2.609374 2.070877 18 H 2.259811 2.785322 2.179456 3.307713 2.465823 19 C 3.351815 2.977601 4.820837 5.018297 5.990608 20 H 4.140047 3.909912 4.738537 4.672587 6.024160 21 H 3.538567 3.403399 5.681407 5.925863 6.804818 22 H 3.835570 2.918062 5.259220 5.460587 6.388093 23 H 3.729935 3.762173 2.570911 2.490932 3.903417 11 12 13 14 15 11 C 0.000000 12 C 1.514142 0.000000 13 H 2.146081 1.092586 0.000000 14 H 2.161258 1.091733 1.770319 0.000000 15 H 2.161189 1.091724 1.770310 1.770404 0.000000 16 H 1.091820 2.171930 2.510182 3.078859 2.522101 17 H 1.091838 2.171862 2.510096 2.522112 3.078766 18 H 3.906238 4.630655 5.682550 4.592715 4.595117 19 C 7.194703 8.375758 9.292649 8.448331 8.499488 20 H 7.085138 8.385467 9.224438 8.561587 8.564352 21 H 8.048648 9.184592 10.125982 9.280273 9.211634 22 H 7.582381 8.737590 9.652121 8.692739 8.954351 23 H 4.885320 6.223478 7.029104 6.461389 6.463570 16 17 18 19 20 16 H 0.000000 17 H 1.761218 0.000000 18 H 4.371700 4.369221 0.000000 19 C 7.342500 7.283570 4.199076 0.000000 20 H 7.111655 7.108377 4.607901 1.089068 0.000000 21 H 8.146832 8.224006 4.856915 1.091907 1.768655 22 H 7.850321 7.552180 4.598166 1.097796 1.774252 23 H 4.926756 4.923934 3.075527 2.559848 2.209570 21 22 23 21 H 0.000000 22 H 1.775394 0.000000 23 H 3.478019 3.119192 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9119394 0.4822719 0.4345791 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9671824847 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000068 -0.002923 0.000401 Rot= 1.000000 -0.000167 0.000017 -0.000201 Ang= -0.03 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 Symmetry not 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) = -479.924959439 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203926 0.002053530 0.000066062 2 6 -0.000267017 -0.004177498 -0.000229247 3 7 -0.000046458 0.003879639 0.000460390 4 6 0.000154781 -0.001732116 -0.000328667 5 1 -0.000014718 0.000013845 0.000007562 6 1 -0.000021940 0.000005520 -0.000012449 7 1 0.000012993 0.000003232 0.000007715 8 6 -0.000008698 -0.000048819 0.000000754 9 8 -0.000007035 0.000012761 -0.000005836 10 8 -0.000004549 0.000020408 0.000002101 11 6 0.000002220 0.000004936 0.000001360 12 6 -0.000001434 -0.000000249 -0.000003355 13 1 0.000000260 -0.000000561 0.000000916 14 1 0.000000505 0.000000615 0.000000536 15 1 0.000001398 -0.000002044 -0.000001285 16 1 0.000001302 -0.000001262 0.000001815 17 1 -0.000003272 0.000002041 -0.000000221 18 1 0.000011237 -0.000005618 -0.000000344 19 6 0.000032842 -0.000007343 0.000047755 20 1 -0.000022295 0.000014325 0.000008673 21 1 -0.000002241 0.000000802 -0.000004919 22 1 -0.000007343 -0.000006615 -0.000021998 23 1 -0.000014462 -0.000029530 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177498 RMS 0.000763733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869735 RMS 0.000283628 Search for a local minimum. Step number 15 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 DE= -6.94D-06 DEPred=-6.47D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 6.1824D-01 2.5319D-01 Trust test= 1.07D+00 RLast= 8.44D-02 DXMaxT set to 3.68D-01 ITU= 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00220 0.00576 0.00705 0.01155 Eigenvalues --- 0.01353 0.02047 0.02175 0.02672 0.02939 Eigenvalues --- 0.05360 0.05662 0.05702 0.05806 0.07269 Eigenvalues --- 0.07375 0.07404 0.07592 0.07987 0.11281 Eigenvalues --- 0.13636 0.15805 0.15966 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16078 0.16115 Eigenvalues --- 0.16411 0.16910 0.21926 0.21971 0.22195 Eigenvalues --- 0.22917 0.25000 0.25022 0.25063 0.26072 Eigenvalues --- 0.30920 0.34184 0.34209 0.34302 0.34359 Eigenvalues --- 0.34513 0.34590 0.34592 0.34613 0.34617 Eigenvalues --- 0.35096 0.35110 0.35490 0.36016 0.37509 Eigenvalues --- 0.37975 0.38966 0.39530 0.52275 0.54204 Eigenvalues --- 0.57748 0.967381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.35599015D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83832 0.35066 0.01717 -0.20614 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177178 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55833 -0.00004 0.00000 -0.00008 -0.00008 2.55825 R2 2.75252 0.00002 0.00001 0.00003 0.00005 2.75257 R3 2.04097 0.00001 -0.00002 0.00003 0.00002 2.04099 R4 2.56482 -0.00001 0.00009 -0.00003 0.00005 2.56488 R5 2.05034 0.00001 -0.00000 0.00004 0.00004 2.05038 R6 2.74449 0.00007 0.00007 0.00011 0.00018 2.74467 R7 2.75000 0.00003 0.00004 0.00004 0.00007 2.75007 R8 2.05919 -0.00001 -0.00000 0.00000 -0.00000 2.05919 R9 2.06117 0.00000 -0.00008 0.00000 -0.00008 2.06109 R10 2.07420 0.00000 0.00007 -0.00002 0.00005 2.07425 R11 2.29858 0.00000 -0.00001 0.00000 -0.00001 2.29857 R12 2.57448 -0.00000 0.00001 -0.00002 -0.00001 2.57447 R13 2.72351 -0.00000 -0.00001 0.00000 -0.00000 2.72351 R14 2.86131 0.00000 0.00000 0.00001 0.00001 2.86132 R15 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R16 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 R17 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R18 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R19 2.06306 0.00000 -0.00000 0.00001 0.00001 2.06307 R20 2.05804 0.00002 -0.00003 0.00009 0.00006 2.05810 R21 2.06341 -0.00000 -0.00003 -0.00000 -0.00004 2.06337 R22 2.07453 -0.00001 0.00007 -0.00009 -0.00001 2.07452 A1 2.07446 0.00000 0.00001 -0.00003 -0.00002 2.07444 A2 2.15464 -0.00001 0.00002 -0.00001 0.00001 2.15465 A3 2.05404 0.00001 -0.00003 0.00003 0.00000 2.05405 A4 2.23182 -0.00001 0.00003 0.00004 0.00007 2.23189 A5 2.04485 0.00005 -0.00002 0.00001 -0.00001 2.04483 A6 2.00519 -0.00000 -0.00002 -0.00006 -0.00008 2.00511 A7 2.09015 -0.00009 -0.00014 0.00024 0.00008 2.09023 A8 2.07934 -0.00010 -0.00003 -0.00013 -0.00018 2.07915 A9 2.02886 0.00040 -0.00062 0.00013 -0.00052 2.02834 A10 1.90712 -0.00002 -0.00002 -0.00016 -0.00018 1.90694 A11 1.92342 -0.00002 -0.00016 -0.00008 -0.00024 1.92318 A12 1.95272 0.00002 0.00007 0.00010 0.00018 1.95290 A13 1.88815 0.00003 0.00005 0.00017 0.00022 1.88838 A14 1.89842 -0.00001 -0.00000 -0.00006 -0.00007 1.89835 A15 1.89273 0.00000 0.00006 0.00003 0.00010 1.89283 A16 2.21085 0.00001 -0.00002 0.00006 0.00004 2.21089 A17 1.93641 -0.00000 -0.00000 -0.00002 -0.00002 1.93639 A18 2.13592 -0.00001 0.00002 -0.00004 -0.00002 2.13590 A19 2.02292 0.00000 -0.00000 -0.00000 -0.00001 2.02291 A20 1.87952 0.00000 -0.00000 0.00001 0.00001 1.87953 A21 1.90068 -0.00000 0.00001 -0.00003 -0.00002 1.90066 A22 1.90063 0.00000 -0.00000 0.00002 0.00002 1.90064 A23 1.95281 0.00000 0.00000 -0.00001 -0.00001 1.95281 A24 1.95270 -0.00000 -0.00001 0.00001 0.00000 1.95270 A25 1.87657 -0.00000 -0.00000 0.00000 -0.00000 1.87657 A26 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A27 1.93788 -0.00000 0.00001 -0.00001 -0.00001 1.93787 A28 1.93779 0.00000 -0.00001 0.00001 0.00000 1.93779 A29 1.88990 0.00000 0.00000 0.00000 0.00001 1.88990 A30 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A31 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A32 1.91253 0.00002 -0.00006 0.00017 0.00011 1.91265 A33 1.91830 0.00000 -0.00011 0.00005 -0.00006 1.91824 A34 1.95633 -0.00003 0.00007 -0.00028 -0.00021 1.95612 A35 1.89154 0.00000 0.00008 0.00008 0.00016 1.89170 A36 1.89281 -0.00000 -0.00005 -0.00005 -0.00010 1.89271 A37 1.89100 0.00001 0.00007 0.00004 0.00011 1.89111 D1 3.07579 0.00051 -0.00064 0.00014 -0.00050 3.07529 D2 -0.00730 -0.00051 -0.00035 0.00049 0.00014 -0.00716 D3 -0.07573 0.00051 -0.00076 -0.00018 -0.00094 -0.07667 D4 3.12437 -0.00051 -0.00047 0.00016 -0.00030 3.12407 D5 -0.00289 0.00000 -0.00012 -0.00057 -0.00068 -0.00357 D6 3.13732 -0.00002 -0.00016 -0.00081 -0.00097 3.13635 D7 -3.13513 0.00001 -0.00001 -0.00026 -0.00027 -3.13540 D8 0.00507 -0.00002 -0.00004 -0.00051 -0.00055 0.00452 D9 0.20944 -0.00187 -0.00000 0.00000 0.00000 0.20944 D10 2.90432 -0.00124 -0.00230 0.00062 -0.00168 2.90264 D11 -2.98954 -0.00087 -0.00029 -0.00034 -0.00063 -2.99016 D12 -0.29466 -0.00023 -0.00259 0.00028 -0.00231 -0.29696 D13 -2.98692 0.00025 0.00308 0.00046 0.00354 -2.98338 D14 -0.91444 0.00025 0.00303 0.00053 0.00356 -0.91087 D15 1.19286 0.00025 0.00305 0.00058 0.00364 1.19650 D16 0.58890 -0.00025 0.00518 -0.00008 0.00510 0.59400 D17 2.66138 -0.00024 0.00513 -0.00001 0.00512 2.66650 D18 -1.51450 -0.00024 0.00515 0.00004 0.00519 -1.50931 D19 0.49818 -0.00026 0.00125 -0.00053 0.00071 0.49889 D20 2.57502 -0.00024 0.00125 -0.00030 0.00094 2.57596 D21 -1.60417 -0.00024 0.00130 -0.00040 0.00090 -1.60327 D22 -3.07482 0.00023 -0.00087 0.00010 -0.00076 -3.07559 D23 -0.99798 0.00025 -0.00087 0.00033 -0.00054 -0.99851 D24 1.10602 0.00025 -0.00082 0.00023 -0.00058 1.10544 D25 -3.14091 0.00001 0.00001 0.00009 0.00011 -3.14081 D26 -0.00064 -0.00001 -0.00002 -0.00014 -0.00016 -0.00080 D27 -3.13895 0.00000 0.00011 0.00011 0.00022 -3.13874 D28 -1.01803 0.00000 0.00012 0.00008 0.00020 -1.01783 D29 1.02348 0.00000 0.00012 0.00008 0.00020 1.02368 D30 -3.14153 -0.00000 0.00001 -0.00003 -0.00002 -3.14155 D31 -1.05245 -0.00000 0.00001 -0.00003 -0.00002 -1.05247 D32 1.05264 -0.00000 0.00001 -0.00003 -0.00002 1.05262 D33 1.05354 0.00000 -0.00000 0.00001 0.00000 1.05355 D34 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D35 -1.03548 0.00000 0.00000 0.00000 0.00001 -1.03547 D36 -1.05355 0.00000 0.00000 0.00001 0.00001 -1.05354 D37 1.03553 0.00000 0.00000 0.00000 0.00001 1.03554 D38 3.14062 0.00000 0.00001 0.00000 0.00001 3.14063 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008301 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-9.823500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006089 -0.082496 -0.003226 2 6 0 0.011311 -0.099860 1.350420 3 7 0 1.081349 -0.208524 2.178313 4 6 0 2.424003 -0.061983 1.644158 5 1 0 3.147836 -0.337416 2.410704 6 1 0 2.563694 -0.725342 0.789740 7 1 0 2.625962 0.967501 1.321362 8 6 0 -1.271934 -0.041228 -0.700815 9 8 0 -2.376821 -0.023185 -0.192475 10 8 0 -1.089566 -0.021989 -2.050765 11 6 0 -2.289664 0.020243 -2.847690 12 6 0 -1.874811 0.031725 -4.303852 13 1 0 -2.762029 0.063712 -4.940689 14 1 0 -1.259813 0.905162 -4.529167 15 1 0 -1.304530 -0.864480 -4.555775 16 1 0 -2.905033 -0.848829 -2.606634 17 1 0 -2.860621 0.911633 -2.580202 18 1 0 0.904813 -0.088301 -0.602191 19 6 0 0.915924 0.091219 3.592746 20 1 0 -0.110147 -0.117191 3.892549 21 1 0 1.582647 -0.537428 4.186465 22 1 0 1.137724 1.141960 3.820540 23 1 0 -0.951635 -0.074903 1.849790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353768 0.000000 3 N 2.435401 1.357274 0.000000 4 C 2.925851 2.430802 1.452417 0.000000 5 H 3.970216 3.319401 2.083504 1.089674 0.000000 6 H 2.753795 2.687052 2.095849 1.090683 1.766135 7 H 3.117814 2.824270 2.122082 1.097645 1.778154 8 C 1.456597 2.420273 3.722271 4.377131 5.413284 9 O 2.391149 2.844219 4.196895 5.140295 6.115318 10 O 2.323044 3.575759 4.757390 5.098943 6.161150 11 C 3.656776 4.788846 6.056135 6.511691 7.572650 12 C 4.695339 5.962010 7.128468 7.339442 8.393361 13 H 5.662367 6.877225 8.094804 8.382776 9.440889 14 H 4.802304 6.098801 7.191079 7.253676 8.314637 15 H 4.801555 6.099117 7.174304 7.279089 8.284515 16 H 3.979903 4.972353 6.260746 6.861995 7.878607 17 H 3.980844 4.972012 6.279916 6.835232 7.910172 18 H 1.080045 2.147363 2.788695 2.711958 3.764405 19 C 3.713353 2.425460 1.455277 2.468758 2.561715 20 H 3.897663 2.545088 2.089643 3.388248 3.585919 21 H 4.499557 3.271653 2.095746 2.719789 2.375532 22 H 4.171460 2.985367 2.126946 2.800113 2.866487 23 H 2.085896 1.085016 2.063687 3.381920 4.145987 6 7 8 9 10 6 H 0.000000 7 H 1.775449 0.000000 8 C 4.171547 4.505588 0.000000 9 O 5.085908 5.319868 1.216352 0.000000 10 O 4.680756 5.114242 1.362348 2.260590 0.000000 11 C 6.110800 6.514727 2.376684 2.657000 1.441218 12 C 6.798393 7.264686 3.653855 4.142276 2.386608 13 H 7.862807 8.310268 4.495323 4.764607 3.340081 14 H 6.750446 7.023661 3.943613 4.573449 2.651617 15 H 6.599776 7.303811 3.942021 4.571212 2.651618 16 H 6.438756 7.022827 2.636547 2.605544 2.070887 17 H 6.592373 6.732600 2.638933 2.609442 2.070891 18 H 2.257250 2.788750 2.179488 3.307753 2.465829 19 C 3.352426 2.975111 4.820677 5.018282 5.990327 20 H 4.140857 3.908177 4.738619 4.672694 6.024226 21 H 3.540552 3.400314 5.681580 5.925956 6.805104 22 H 3.834835 2.913963 5.258235 5.460209 6.386534 23 H 3.728849 3.763648 2.570858 2.490919 3.903351 11 12 13 14 15 11 C 0.000000 12 C 1.514147 0.000000 13 H 2.146081 1.092584 0.000000 14 H 2.161258 1.091733 1.770322 0.000000 15 H 2.161198 1.091727 1.770311 1.770407 0.000000 16 H 1.091821 2.171930 2.510178 3.078858 2.522103 17 H 1.091842 2.171872 2.510098 2.522120 3.078780 18 H 3.906243 4.630660 5.682553 4.592790 4.595050 19 C 7.194445 8.375440 9.292341 8.447591 8.499539 20 H 7.085196 8.385535 9.224495 8.561089 8.564997 21 H 8.048921 9.184957 10.126328 9.280242 9.212465 22 H 7.580932 8.735773 9.650380 8.690332 8.952825 23 H 4.885253 6.223418 7.029036 6.461160 6.463686 16 17 18 19 20 16 H 0.000000 17 H 1.761221 0.000000 18 H 4.371627 4.369312 0.000000 19 C 7.342732 7.282901 4.198791 0.000000 20 H 7.112388 7.107749 4.608000 1.089100 0.000000 21 H 8.147542 8.223758 4.857201 1.091888 1.768767 22 H 7.849566 7.550451 4.596558 1.097790 1.774212 23 H 4.926910 4.923648 3.075515 2.559935 2.209696 21 22 23 21 H 0.000000 22 H 1.775445 0.000000 23 H 3.478012 3.119300 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9116966 0.4822704 0.4345857 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9667657752 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000056 -0.000513 0.000035 Rot= 1.000000 -0.000058 0.000003 -0.000117 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) = -479.924959564 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186890 0.002061964 0.000037417 2 6 -0.000282407 -0.004219355 -0.000217443 3 7 0.000019544 0.003920438 0.000464777 4 6 0.000084919 -0.001738780 -0.000311859 5 1 0.000004328 0.000006725 0.000005136 6 1 0.000000205 0.000000921 0.000001684 7 1 -0.000004988 -0.000002795 0.000005714 8 6 -0.000003664 -0.000011134 -0.000005462 9 8 -0.000001186 0.000001724 0.000001551 10 8 -0.000001382 0.000008079 -0.000000330 11 6 -0.000000927 -0.000001191 -0.000002064 12 6 -0.000000116 0.000000178 -0.000000479 13 1 0.000000054 -0.000000059 0.000000444 14 1 0.000000371 0.000000380 -0.000000314 15 1 0.000000235 -0.000000523 -0.000000193 16 1 0.000000137 0.000000330 0.000000739 17 1 -0.000000081 0.000000731 -0.000000092 18 1 -0.000001222 -0.000008591 -0.000001850 19 6 0.000005320 -0.000006275 0.000022993 20 1 -0.000002450 0.000002735 -0.000000651 21 1 -0.000000100 -0.000000071 0.000006475 22 1 0.000000272 -0.000004408 -0.000005309 23 1 -0.000003750 -0.000011025 -0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219355 RMS 0.000770219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871983 RMS 0.000283709 Search for a local minimum. Step number 16 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 16 DE= -1.25D-07 DEPred=-9.82D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.16D-02 DXMaxT set to 3.68D-01 ITU= 0 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00208 0.00576 0.00709 0.01152 Eigenvalues --- 0.01256 0.02020 0.02173 0.02686 0.02801 Eigenvalues --- 0.05360 0.05662 0.05702 0.05806 0.07204 Eigenvalues --- 0.07337 0.07379 0.07555 0.07756 0.11281 Eigenvalues --- 0.13633 0.15633 0.15959 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16072 0.16111 Eigenvalues --- 0.16358 0.16853 0.21923 0.21947 0.22183 Eigenvalues --- 0.22991 0.25002 0.25027 0.25092 0.26217 Eigenvalues --- 0.30918 0.34155 0.34205 0.34301 0.34377 Eigenvalues --- 0.34513 0.34589 0.34592 0.34613 0.34615 Eigenvalues --- 0.35097 0.35138 0.35483 0.36030 0.36962 Eigenvalues --- 0.37995 0.38268 0.39518 0.52277 0.54213 Eigenvalues --- 0.57810 0.967321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.37281935D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53703 -0.63058 0.03163 0.01309 0.04883 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075062 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55825 -0.00000 -0.00003 0.00004 0.00002 2.55827 R2 2.75257 0.00001 -0.00000 0.00001 0.00000 2.75257 R3 2.04099 0.00000 0.00002 -0.00002 0.00001 2.04100 R4 2.56488 0.00003 -0.00008 0.00004 -0.00003 2.56484 R5 2.05038 0.00000 0.00002 -0.00002 0.00000 2.05039 R6 2.74467 0.00001 0.00008 -0.00003 0.00005 2.74472 R7 2.75007 0.00002 -0.00000 0.00005 0.00005 2.75012 R8 2.05919 0.00000 -0.00001 0.00001 -0.00000 2.05918 R9 2.06109 -0.00000 0.00003 -0.00001 0.00002 2.06111 R10 2.07425 -0.00001 -0.00003 -0.00000 -0.00003 2.07421 R11 2.29857 0.00000 0.00001 0.00000 0.00001 2.29858 R12 2.57447 0.00000 0.00000 0.00001 0.00002 2.57448 R13 2.72351 0.00000 -0.00001 0.00000 -0.00000 2.72350 R14 2.86132 0.00000 0.00001 -0.00000 0.00000 2.86133 R15 2.06324 -0.00000 0.00000 -0.00000 0.00000 2.06324 R16 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R17 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R18 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R19 2.06307 0.00000 0.00000 -0.00000 0.00000 2.06307 R20 2.05810 0.00000 0.00003 -0.00004 -0.00001 2.05809 R21 2.06337 0.00000 0.00002 0.00001 0.00002 2.06339 R22 2.07452 -0.00001 -0.00005 0.00002 -0.00003 2.07449 A1 2.07444 0.00000 -0.00001 0.00003 0.00001 2.07445 A2 2.15465 0.00000 -0.00003 0.00001 -0.00002 2.15463 A3 2.05405 -0.00000 0.00004 -0.00003 0.00001 2.05405 A4 2.23189 0.00003 -0.00007 0.00005 -0.00002 2.23187 A5 2.04483 0.00004 0.00004 -0.00005 -0.00001 2.04482 A6 2.00511 -0.00002 0.00002 -0.00000 0.00002 2.00513 A7 2.09023 -0.00008 0.00014 0.00001 0.00017 2.09039 A8 2.07915 -0.00012 0.00018 0.00002 0.00021 2.07936 A9 2.02834 0.00041 0.00009 -0.00002 0.00008 2.02842 A10 1.90694 0.00000 -0.00008 0.00009 0.00001 1.90695 A11 1.92318 0.00000 0.00006 0.00001 0.00008 1.92326 A12 1.95290 -0.00001 -0.00008 -0.00006 -0.00014 1.95276 A13 1.88838 0.00000 0.00013 -0.00005 0.00008 1.88846 A14 1.89835 -0.00000 -0.00004 -0.00000 -0.00004 1.89831 A15 1.89283 0.00000 0.00001 0.00000 0.00001 1.89284 A16 2.21089 -0.00000 0.00003 -0.00004 -0.00001 2.21088 A17 1.93639 0.00000 -0.00000 0.00002 0.00001 1.93641 A18 2.13590 0.00000 -0.00003 0.00002 -0.00000 2.13590 A19 2.02291 0.00000 -0.00000 0.00003 0.00002 2.02293 A20 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87953 A21 1.90066 -0.00000 -0.00001 0.00002 0.00001 1.90067 A22 1.90064 0.00000 0.00001 -0.00001 -0.00000 1.90064 A23 1.95281 0.00000 -0.00001 0.00001 0.00000 1.95281 A24 1.95270 -0.00000 0.00000 -0.00001 -0.00001 1.95270 A25 1.87657 -0.00000 -0.00000 0.00000 -0.00000 1.87656 A26 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A27 1.93787 0.00000 -0.00001 0.00001 0.00000 1.93788 A28 1.93779 0.00000 0.00000 -0.00001 -0.00000 1.93779 A29 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88991 A30 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A31 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A32 1.91265 -0.00000 0.00008 -0.00010 -0.00003 1.91262 A33 1.91824 0.00001 0.00009 0.00004 0.00013 1.91837 A34 1.95612 -0.00001 -0.00021 0.00013 -0.00008 1.95604 A35 1.89170 -0.00000 0.00004 -0.00004 0.00001 1.89170 A36 1.89271 0.00000 -0.00004 0.00000 -0.00004 1.89268 A37 1.89111 -0.00000 0.00004 -0.00003 0.00001 1.89112 D1 3.07529 0.00052 0.00015 -0.00000 0.00014 3.07543 D2 -0.00716 -0.00052 0.00041 -0.00003 0.00038 -0.00678 D3 -0.07667 0.00052 0.00006 0.00009 0.00015 -0.07652 D4 3.12407 -0.00051 0.00033 0.00006 0.00039 3.12446 D5 -0.00357 0.00000 -0.00025 -0.00005 -0.00030 -0.00387 D6 3.13635 -0.00001 -0.00038 -0.00000 -0.00038 3.13597 D7 -3.13540 -0.00000 -0.00017 -0.00014 -0.00031 -3.13571 D8 0.00452 -0.00001 -0.00030 -0.00009 -0.00039 0.00413 D9 0.20944 -0.00187 0.00000 0.00000 -0.00000 0.20944 D10 2.90264 -0.00123 0.00110 0.00004 0.00114 2.90378 D11 -2.99016 -0.00085 -0.00026 0.00003 -0.00023 -2.99039 D12 -0.29696 -0.00022 0.00085 0.00006 0.00091 -0.29605 D13 -2.98338 0.00024 -0.00126 0.00005 -0.00121 -2.98459 D14 -0.91087 0.00025 -0.00111 0.00005 -0.00105 -0.91193 D15 1.19650 0.00025 -0.00111 0.00003 -0.00108 1.19542 D16 0.59400 -0.00025 -0.00235 0.00000 -0.00235 0.59165 D17 2.66650 -0.00025 -0.00220 0.00001 -0.00220 2.66431 D18 -1.50931 -0.00025 -0.00220 -0.00002 -0.00222 -1.51153 D19 0.49889 -0.00025 -0.00198 0.00001 -0.00197 0.49692 D20 2.57596 -0.00025 -0.00183 -0.00008 -0.00190 2.57406 D21 -1.60327 -0.00025 -0.00185 -0.00001 -0.00186 -1.60512 D22 -3.07559 0.00024 -0.00090 0.00005 -0.00085 -3.07643 D23 -0.99851 0.00025 -0.00074 -0.00003 -0.00078 -0.99929 D24 1.10544 0.00025 -0.00077 0.00004 -0.00073 1.10471 D25 -3.14081 0.00000 0.00004 -0.00003 0.00000 -3.14080 D26 -0.00080 -0.00000 -0.00008 0.00001 -0.00007 -0.00087 D27 -3.13874 0.00000 0.00004 0.00002 0.00007 -3.13867 D28 -1.01783 0.00000 0.00003 0.00005 0.00007 -1.01776 D29 1.02368 0.00000 0.00003 0.00005 0.00007 1.02375 D30 -3.14155 -0.00000 -0.00002 0.00002 0.00001 -3.14154 D31 -1.05247 -0.00000 -0.00002 0.00002 0.00001 -1.05246 D32 1.05262 0.00000 -0.00002 0.00003 0.00001 1.05263 D33 1.05355 0.00000 -0.00000 -0.00000 -0.00000 1.05354 D34 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D35 -1.03547 0.00000 -0.00000 0.00000 -0.00000 -1.03547 D36 -1.05354 -0.00000 0.00001 -0.00000 0.00000 -1.05354 D37 1.03554 -0.00000 0.00000 -0.00000 0.00000 1.03555 D38 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003322 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-2.002890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006058 -0.082531 -0.003298 2 6 0 0.011323 -0.099478 1.350362 3 7 0 1.081384 -0.207911 2.178226 4 6 0 2.424132 -0.061599 1.644171 5 1 0 3.147901 -0.335658 2.411266 6 1 0 2.564315 -0.725978 0.790613 7 1 0 2.625664 0.967559 1.320129 8 6 0 -1.271973 -0.041265 -0.700871 9 8 0 -2.376852 -0.023173 -0.192504 10 8 0 -1.089637 -0.021991 -2.050833 11 6 0 -2.289736 0.020245 -2.847754 12 6 0 -1.874887 0.031669 -4.303920 13 1 0 -2.762108 0.063665 -4.940752 14 1 0 -1.259862 0.905080 -4.529267 15 1 0 -1.304636 -0.864563 -4.555818 16 1 0 -2.905134 -0.848799 -2.606666 17 1 0 -2.860665 0.911663 -2.580297 18 1 0 0.904774 -0.088681 -0.602277 19 6 0 0.915989 0.090825 3.592900 20 1 0 -0.110426 -0.116538 3.892240 21 1 0 1.581768 -0.539086 4.186361 22 1 0 1.138979 1.141112 3.821556 23 1 0 -0.951624 -0.074568 1.849739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353776 0.000000 3 N 2.435383 1.357257 0.000000 4 C 2.926033 2.430926 1.452444 0.000000 5 H 3.970562 3.319550 2.083535 1.089672 0.000000 6 H 2.754813 2.687673 2.095936 1.090694 1.766193 7 H 3.117127 2.823873 2.121994 1.097627 1.778113 8 C 1.456597 2.420288 3.722265 4.377308 5.413626 9 O 2.391147 2.844229 4.196890 5.140457 6.115567 10 O 2.323062 3.575787 4.757399 5.099137 6.161610 11 C 3.656798 4.788882 6.056153 6.511885 7.573101 12 C 4.695354 5.962038 7.128475 7.339622 8.393869 13 H 5.662383 6.877257 8.094815 8.382958 9.441389 14 H 4.802325 6.098778 7.191011 7.253800 8.314974 15 H 4.801555 6.099186 7.174373 7.279307 8.285232 16 H 3.979916 4.972452 6.260851 6.862242 7.879225 17 H 3.980886 4.972002 6.279868 6.835382 7.910397 18 H 1.080048 2.147364 2.788656 2.712141 3.764845 19 C 3.713578 2.425616 1.455302 2.468861 2.561168 20 H 3.897427 2.544849 2.089643 3.388336 3.585804 21 H 4.499394 3.271459 2.095870 2.720350 2.375946 22 H 4.172567 2.986213 2.126902 2.799846 2.864531 23 H 2.085896 1.085018 2.063687 3.382034 4.146032 6 7 8 9 10 6 H 0.000000 7 H 1.775450 0.000000 8 C 4.172584 4.504857 0.000000 9 O 5.086805 5.319283 1.216356 0.000000 10 O 4.681963 5.113322 1.362357 2.260600 0.000000 11 C 6.111986 6.513817 2.376707 2.657034 1.441216 12 C 6.799618 7.263661 3.653873 4.142308 2.386608 13 H 7.864023 8.309257 4.495343 4.764643 3.340079 14 H 6.751726 7.022581 3.943645 4.573493 2.651617 15 H 6.600932 7.302786 3.942017 4.571224 2.651622 16 H 6.439834 7.022008 2.636547 2.605556 2.070891 17 H 6.593581 6.731735 2.638988 2.609511 2.070889 18 H 2.258399 2.787965 2.179494 3.307760 2.465855 19 C 3.352158 2.976095 4.820902 5.018474 5.990575 20 H 4.140742 3.908608 4.738304 4.672316 6.023945 21 H 3.539977 3.402203 5.681259 5.925479 6.804880 22 H 3.834609 2.915046 5.259567 5.461621 6.387840 23 H 3.729331 3.763443 2.570864 2.490918 3.903367 11 12 13 14 15 11 C 0.000000 12 C 1.514149 0.000000 13 H 2.146080 1.092584 0.000000 14 H 2.161264 1.091735 1.770323 0.000000 15 H 2.161200 1.091728 1.770312 1.770408 0.000000 16 H 1.091821 2.171935 2.510180 3.078864 2.522108 17 H 1.091843 2.171871 2.510093 2.522122 3.078780 18 H 3.906268 4.630676 5.682570 4.592870 4.594994 19 C 7.194698 8.375694 9.292597 8.447896 8.499738 20 H 7.084887 8.385244 9.224188 8.560764 8.564774 21 H 8.048614 9.184721 10.126044 9.280229 9.212110 22 H 7.582356 8.737140 9.651809 8.691743 8.954014 23 H 4.885282 6.223441 7.029064 6.461149 6.463735 16 17 18 19 20 16 H 0.000000 17 H 1.761221 0.000000 18 H 4.371585 4.369414 0.000000 19 C 7.342922 7.283217 4.199031 0.000000 20 H 7.112129 7.107372 4.607829 1.089097 0.000000 21 H 8.146990 8.223597 4.857185 1.091900 1.768778 22 H 7.850900 7.552054 4.597558 1.097775 1.774174 23 H 4.926985 4.923648 3.075515 2.560067 2.209340 21 22 23 21 H 0.000000 22 H 1.775446 0.000000 23 H 3.477593 3.120346 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9116942 0.4822492 0.4345649 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9598311633 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000015 0.000160 -0.000052 Rot= 1.000000 -0.000004 -0.000003 -0.000026 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) = -479.924959591 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191891 0.002066323 0.000027615 2 6 -0.000270308 -0.004246781 -0.000203780 3 7 0.000022270 0.003905260 0.000491991 4 6 0.000057908 -0.001724549 -0.000311519 5 1 -0.000000631 -0.000001625 -0.000000625 6 1 -0.000000272 -0.000000240 -0.000001010 7 1 0.000002919 0.000000804 -0.000000109 8 6 -0.000000388 -0.000000953 -0.000000925 9 8 -0.000000702 -0.000000398 -0.000000973 10 8 0.000001010 0.000001139 0.000002297 11 6 -0.000000360 -0.000000325 0.000000806 12 6 0.000000189 -0.000000319 0.000000340 13 1 -0.000000132 0.000000004 0.000000022 14 1 -0.000000147 -0.000000170 0.000000227 15 1 -0.000000031 -0.000000099 -0.000000059 16 1 0.000000257 0.000000130 0.000000341 17 1 -0.000000141 0.000000561 -0.000000017 18 1 0.000001178 -0.000001264 -0.000000445 19 6 -0.000005771 0.000002735 -0.000000768 20 1 -0.000000370 -0.000000154 0.000000748 21 1 0.000001006 -0.000000165 -0.000001878 22 1 0.000000906 -0.000000062 -0.000001705 23 1 -0.000000281 0.000000144 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246781 RMS 0.000771082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880252 RMS 0.000284913 Search for a local minimum. Step number 17 out of a maximum of 107 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 16 17 DE= -2.73D-08 DEPred=-2.00D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.92D-03 DXMaxT set to 3.68D-01 ITU= 0 0 1 -1 1 -1 1 1 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00204 0.00576 0.00708 0.01093 Eigenvalues --- 0.01188 0.02052 0.02172 0.02630 0.02813 Eigenvalues --- 0.05360 0.05662 0.05703 0.05806 0.07260 Eigenvalues --- 0.07316 0.07383 0.07527 0.07714 0.11281 Eigenvalues --- 0.13632 0.15680 0.15956 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16082 0.16128 Eigenvalues --- 0.16387 0.16737 0.21928 0.22012 0.22240 Eigenvalues --- 0.22833 0.25007 0.25021 0.25096 0.25925 Eigenvalues --- 0.30920 0.34162 0.34204 0.34235 0.34377 Eigenvalues --- 0.34513 0.34590 0.34591 0.34613 0.34615 Eigenvalues --- 0.35049 0.35149 0.35490 0.36042 0.37203 Eigenvalues --- 0.37864 0.38136 0.39519 0.52304 0.54198 Eigenvalues --- 0.57937 0.967201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.85523315D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83932 0.24737 -0.08669 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025247 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55827 -0.00000 -0.00001 -0.00000 -0.00001 2.55825 R2 2.75257 -0.00000 0.00000 0.00000 0.00000 2.75257 R3 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R4 2.56484 -0.00001 0.00001 0.00000 0.00001 2.56486 R5 2.05039 -0.00000 0.00000 -0.00000 0.00000 2.05039 R6 2.74472 -0.00000 0.00001 -0.00001 -0.00001 2.74471 R7 2.75012 -0.00000 -0.00000 0.00000 0.00000 2.75012 R8 2.05918 -0.00000 0.00000 0.00000 0.00000 2.05919 R9 2.06111 0.00000 -0.00001 0.00000 -0.00001 2.06110 R10 2.07421 0.00000 0.00001 -0.00000 0.00001 2.07422 R11 2.29858 0.00000 -0.00000 0.00000 -0.00000 2.29858 R12 2.57448 -0.00000 -0.00000 -0.00000 -0.00001 2.57447 R13 2.72350 -0.00000 0.00000 -0.00000 -0.00000 2.72350 R14 2.86133 -0.00000 0.00000 -0.00000 -0.00000 2.86133 R15 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R16 2.06328 0.00000 0.00000 0.00000 0.00000 2.06329 R17 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R18 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R19 2.06307 0.00000 0.00000 -0.00000 0.00000 2.06307 R20 2.05809 0.00000 0.00001 -0.00000 0.00000 2.05810 R21 2.06339 -0.00000 -0.00001 0.00000 -0.00000 2.06339 R22 2.07449 -0.00000 0.00000 -0.00000 0.00000 2.07450 A1 2.07445 -0.00000 -0.00000 -0.00000 -0.00001 2.07445 A2 2.15463 0.00000 0.00000 0.00001 0.00001 2.15464 A3 2.05405 0.00000 -0.00000 -0.00000 -0.00000 2.05405 A4 2.23187 0.00001 0.00001 0.00000 0.00001 2.23189 A5 2.04482 0.00005 0.00000 -0.00001 -0.00001 2.04481 A6 2.00513 -0.00001 -0.00001 0.00000 -0.00001 2.00512 A7 2.09039 -0.00011 -0.00002 0.00001 -0.00001 2.09038 A8 2.07936 -0.00011 -0.00005 -0.00002 -0.00007 2.07929 A9 2.02842 0.00043 -0.00006 0.00001 -0.00004 2.02838 A10 1.90695 -0.00000 -0.00002 0.00000 -0.00001 1.90694 A11 1.92326 -0.00000 -0.00003 0.00001 -0.00002 1.92324 A12 1.95276 0.00000 0.00004 -0.00000 0.00004 1.95280 A13 1.88846 -0.00000 0.00001 -0.00001 -0.00001 1.88845 A14 1.89831 -0.00000 0.00000 -0.00000 -0.00000 1.89831 A15 1.89284 -0.00000 0.00001 0.00000 0.00001 1.89285 A16 2.21088 0.00000 0.00000 0.00000 0.00001 2.21089 A17 1.93641 -0.00000 -0.00000 -0.00000 -0.00001 1.93640 A18 2.13590 -0.00000 -0.00000 0.00000 -0.00000 2.13590 A19 2.02293 -0.00000 -0.00000 -0.00001 -0.00001 2.02292 A20 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87953 A21 1.90067 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A22 1.90064 0.00000 0.00000 -0.00000 0.00000 1.90064 A23 1.95281 0.00000 -0.00000 0.00000 0.00000 1.95281 A24 1.95270 0.00000 0.00000 0.00000 0.00000 1.95270 A25 1.87656 0.00000 0.00000 0.00000 0.00000 1.87657 A26 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A27 1.93788 -0.00000 -0.00000 -0.00000 -0.00000 1.93787 A28 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A29 1.88991 0.00000 0.00000 -0.00000 0.00000 1.88991 A30 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A31 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A32 1.91262 0.00000 0.00001 0.00000 0.00002 1.91264 A33 1.91837 -0.00000 -0.00003 -0.00000 -0.00003 1.91834 A34 1.95604 -0.00000 -0.00001 -0.00001 -0.00001 1.95602 A35 1.89170 0.00000 0.00001 0.00000 0.00001 1.89171 A36 1.89268 0.00000 -0.00000 0.00001 0.00001 1.89269 A37 1.89112 0.00000 0.00001 -0.00001 0.00000 1.89112 D1 3.07543 0.00052 -0.00007 0.00001 -0.00005 3.07538 D2 -0.00678 -0.00052 -0.00005 -0.00000 -0.00005 -0.00683 D3 -0.07652 0.00052 -0.00011 0.00006 -0.00005 -0.07656 D4 3.12446 -0.00052 -0.00009 0.00004 -0.00004 3.12441 D5 -0.00387 -0.00000 -0.00001 -0.00003 -0.00004 -0.00391 D6 3.13597 -0.00000 -0.00002 -0.00003 -0.00005 3.13592 D7 -3.13571 -0.00000 0.00003 -0.00007 -0.00005 -3.13575 D8 0.00413 -0.00000 0.00001 -0.00007 -0.00005 0.00408 D9 0.20944 -0.00188 0.00000 0.00000 -0.00000 0.20944 D10 2.90378 -0.00124 -0.00033 0.00001 -0.00032 2.90346 D11 -2.99039 -0.00085 -0.00002 0.00001 -0.00000 -2.99039 D12 -0.29605 -0.00021 -0.00035 0.00003 -0.00032 -0.29637 D13 -2.98459 0.00025 0.00050 0.00001 0.00051 -2.98408 D14 -0.91193 0.00025 0.00048 -0.00000 0.00048 -0.91145 D15 1.19542 0.00025 0.00049 0.00001 0.00050 1.19592 D16 0.59165 -0.00024 0.00082 0.00000 0.00082 0.59247 D17 2.66431 -0.00025 0.00080 -0.00001 0.00079 2.66510 D18 -1.51153 -0.00024 0.00081 0.00001 0.00081 -1.51072 D19 0.49692 -0.00024 0.00038 0.00002 0.00039 0.49731 D20 2.57406 -0.00024 0.00039 0.00002 0.00040 2.57446 D21 -1.60512 -0.00024 0.00038 0.00000 0.00038 -1.60475 D22 -3.07643 0.00024 0.00007 0.00003 0.00010 -3.07634 D23 -0.99929 0.00024 0.00008 0.00003 0.00010 -0.99919 D24 1.10471 0.00024 0.00007 0.00001 0.00008 1.10479 D25 -3.14080 -0.00000 0.00001 -0.00001 0.00000 -3.14080 D26 -0.00087 -0.00000 -0.00000 -0.00000 -0.00001 -0.00088 D27 -3.13867 0.00000 0.00001 0.00004 0.00005 -3.13862 D28 -1.01776 0.00000 0.00001 0.00004 0.00004 -1.01771 D29 1.02375 0.00000 0.00001 0.00004 0.00004 1.02380 D30 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D31 -1.05246 -0.00000 -0.00000 0.00000 -0.00000 -1.05246 D32 1.05263 -0.00000 -0.00000 0.00000 0.00000 1.05263 D33 1.05354 0.00000 0.00000 0.00000 0.00001 1.05355 D34 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14055 D35 -1.03547 0.00000 0.00000 0.00000 0.00000 -1.03547 D36 -1.05354 0.00000 0.00000 0.00000 0.00000 -1.05354 D37 1.03555 -0.00000 0.00000 -0.00000 0.00000 1.03555 D38 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-3.941045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3538 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4566 -DE/DX = 0.0 ! ! R3 R(1,18) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3573 -DE/DX = 0.0 ! ! R5 R(2,23) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4524 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0907 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0976 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2164 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3624 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4412 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0891 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0919 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8574 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.4515 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.6885 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8769 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.1595 -DE/DX = 0.0 ! ! A6 A(3,2,23) 114.8854 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7708 -DE/DX = -0.0001 ! ! A8 A(2,3,19) 119.1386 -DE/DX = -0.0001 ! ! A9 A(4,3,19) 116.2199 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 109.2605 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.1946 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.8848 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.2006 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7652 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4517 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6741 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9479 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.378 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9055 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6891 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9002 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8988 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8878 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8813 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5192 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7724 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0321 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0274 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2836 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2831 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3534 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.5849 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.9147 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.0728 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3865 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.4425 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3532 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.2094 -DE/DX = 0.0005 ! ! D2 D(8,1,2,23) -0.3885 -DE/DX = -0.0005 ! ! D3 D(18,1,2,3) -4.384 -DE/DX = 0.0005 ! ! D4 D(18,1,2,23) 179.0182 -DE/DX = -0.0005 ! ! D5 D(2,1,8,9) -0.2218 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6778 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.6627 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.2369 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 12.0 -DE/DX = -0.0019 ! ! D10 D(1,2,3,19) 166.3742 -DE/DX = -0.0012 ! ! D11 D(23,2,3,4) -171.3368 -DE/DX = -0.0009 ! ! D12 D(23,2,3,19) -16.9626 -DE/DX = -0.0002 ! ! D13 D(2,3,4,5) -171.0042 -DE/DX = 0.0002 ! ! D14 D(2,3,4,6) -52.2496 -DE/DX = 0.0002 ! ! D15 D(2,3,4,7) 68.4926 -DE/DX = 0.0002 ! ! D16 D(19,3,4,5) 33.8989 -DE/DX = -0.0002 ! ! D17 D(19,3,4,6) 152.6535 -DE/DX = -0.0002 ! ! D18 D(19,3,4,7) -86.6043 -DE/DX = -0.0002 ! ! D19 D(2,3,19,20) 28.4713 -DE/DX = -0.0002 ! ! D20 D(2,3,19,21) 147.4828 -DE/DX = -0.0002 ! ! D21 D(2,3,19,22) -91.9669 -DE/DX = -0.0002 ! ! D22 D(4,3,19,20) -176.2667 -DE/DX = 0.0002 ! ! D23 D(4,3,19,21) -57.2552 -DE/DX = 0.0002 ! ! D24 D(4,3,19,22) 63.2952 -DE/DX = 0.0002 ! ! D25 D(1,8,10,11) -179.9548 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0501 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.8326 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.3133 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.6568 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.997 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3014 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3111 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3637 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9407 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3283 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3632 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3324 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03932584 RMS(Int)= 0.01579055 Iteration 2 RMS(Cart)= 0.00255109 RMS(Int)= 0.01576547 Iteration 3 RMS(Cart)= 0.00001781 RMS(Int)= 0.01576546 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.01576546 Iteration 1 RMS(Cart)= 0.02274630 RMS(Int)= 0.00863807 Iteration 2 RMS(Cart)= 0.01252400 RMS(Int)= 0.00964361 Iteration 3 RMS(Cart)= 0.00686286 RMS(Int)= 0.01089578 Iteration 4 RMS(Cart)= 0.00375047 RMS(Int)= 0.01172321 Iteration 5 RMS(Cart)= 0.00204648 RMS(Int)= 0.01220785 Iteration 6 RMS(Cart)= 0.00111575 RMS(Int)= 0.01248063 Iteration 7 RMS(Cart)= 0.00060804 RMS(Int)= 0.01263165 Iteration 8 RMS(Cart)= 0.00033127 RMS(Int)= 0.01271459 Iteration 9 RMS(Cart)= 0.00018046 RMS(Int)= 0.01275997 Iteration 10 RMS(Cart)= 0.00009830 RMS(Int)= 0.01278475 Iteration 11 RMS(Cart)= 0.00005354 RMS(Int)= 0.01279826 Iteration 12 RMS(Cart)= 0.00002916 RMS(Int)= 0.01280562 Iteration 13 RMS(Cart)= 0.00001588 RMS(Int)= 0.01280964 Iteration 14 RMS(Cart)= 0.00000865 RMS(Int)= 0.01281182 Iteration 15 RMS(Cart)= 0.00000471 RMS(Int)= 0.01281301 Iteration 16 RMS(Cart)= 0.00000257 RMS(Int)= 0.01281366 Iteration 17 RMS(Cart)= 0.00000140 RMS(Int)= 0.01281402 Iteration 18 RMS(Cart)= 0.00000076 RMS(Int)= 0.01281421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005820 -0.065131 -0.020395 2 6 0 0.018472 -0.023253 1.332782 3 7 0 1.078654 -0.214391 2.158768 4 6 0 2.432531 0.011594 1.682943 5 1 0 3.140122 -0.319874 2.442646 6 1 0 2.613380 -0.564371 0.773955 7 1 0 2.618648 1.071757 1.465443 8 6 0 -1.272584 0.014388 -0.714060 9 8 0 -2.371909 0.114049 -0.202532 10 8 0 -1.097733 -0.035042 -2.064397 11 6 0 -2.298869 0.036924 -2.857667 12 6 0 -1.892905 -0.037542 -4.314702 13 1 0 -2.781143 0.014351 -4.948827 14 1 0 -1.233247 0.791019 -4.580632 15 1 0 -1.373018 -0.973494 -4.529330 16 1 0 -2.958563 -0.786574 -2.576196 17 1 0 -2.819596 0.968789 -2.627278 18 1 0 0.899333 -0.145780 -0.622166 19 6 0 0.927672 -0.004858 3.591232 20 1 0 -0.096680 -0.227344 3.886798 21 1 0 1.596586 -0.673234 4.137486 22 1 0 1.156841 1.028369 3.883509 23 1 0 -0.947066 0.019649 1.825928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353884 0.000000 3 N 2.433517 1.357487 0.000000 4 C 2.965834 2.439571 1.452743 0.000000 5 H 3.994410 3.326331 2.083594 1.089818 0.000000 6 H 2.771209 2.708993 2.096563 1.091193 1.766852 7 H 3.213581 2.824458 2.122842 1.098131 1.778622 8 C 1.456644 2.420290 3.719381 4.412880 5.435853 9 O 2.391417 2.844286 4.194042 5.162185 6.129252 10 O 2.323075 3.575874 4.754361 5.148543 6.193059 11 C 3.656790 4.788899 6.052721 6.557738 7.602844 12 C 4.695422 5.962184 7.125114 7.394833 8.430469 13 H 5.662413 6.877345 8.091246 8.435804 9.476653 14 H 4.802503 6.099041 7.195502 7.299165 8.347866 15 H 4.801751 6.099472 7.163629 7.351526 8.330912 16 H 3.979971 4.972475 6.248712 6.916736 7.912051 17 H 3.980930 4.972007 6.285102 6.861419 7.929882 18 H 1.080276 2.147731 2.787554 2.772903 3.800595 19 C 3.727907 2.434662 1.455559 2.430316 2.512652 20 H 3.911903 2.564744 2.089897 3.363180 3.545565 21 H 4.493140 3.283182 2.096215 2.681898 2.319451 22 H 4.214387 2.984627 2.127275 2.739290 2.797723 23 H 2.079445 1.085034 2.066180 3.382630 4.147375 6 7 8 9 10 6 H 0.000000 7 H 1.776260 0.000000 8 C 4.201174 4.583661 0.000000 9 O 5.125123 5.348365 1.216597 0.000000 10 O 4.701999 5.243688 1.362507 2.261038 0.000000 11 C 6.138438 6.628886 2.376724 2.657259 1.441243 12 C 6.817520 7.415843 3.654055 4.142749 2.386666 13 H 7.885812 8.450960 4.495443 4.764949 3.340097 14 H 6.730916 7.174325 3.943993 4.574123 2.651826 15 H 6.647073 7.486906 3.942370 4.571840 2.651861 16 H 6.505339 7.133970 2.636592 2.605680 2.071093 17 H 6.590614 6.807017 2.639040 2.609674 2.071068 18 H 2.249963 2.965899 2.179752 3.308266 2.465880 19 C 3.330423 2.921896 4.834980 5.029315 6.007438 20 H 4.140992 3.863112 4.754900 4.692103 6.037865 21 H 3.515547 3.351033 5.678244 5.933340 6.791907 22 H 3.785189 2.825917 5.297915 5.475745 6.449150 23 H 3.758258 3.735130 2.560767 2.480673 3.893626 11 12 13 14 15 11 C 0.000000 12 C 1.514365 0.000000 13 H 2.146171 1.092600 0.000000 14 H 2.161670 1.091962 1.770526 0.000000 15 H 2.161620 1.091949 1.770489 1.770783 0.000000 16 H 1.092049 2.172344 2.510446 3.079493 2.522623 17 H 1.092066 2.172293 2.510382 2.522637 3.079424 18 H 3.906320 4.630672 5.682564 4.592923 4.595064 19 C 7.211144 8.394076 9.310655 8.490133 8.495584 20 H 7.099808 8.398038 9.237588 8.603849 8.544998 21 H 8.038100 9.166250 10.109321 9.282111 9.166374 22 H 7.639918 8.811797 9.723483 8.798326 9.010189 23 H 4.874806 6.213310 7.018631 6.459174 6.446478 16 17 18 19 20 16 H 0.000000 17 H 1.761595 0.000000 18 H 4.371751 4.369573 0.000000 19 C 7.331512 7.325290 4.215849 0.000000 20 H 7.090374 7.160880 4.618382 1.089109 0.000000 21 H 8.113924 8.243843 4.839284 1.092047 1.768845 22 H 7.871363 7.629282 4.663266 1.097954 1.774301 23 H 4.906609 4.923239 3.070785 2.575178 2.243066 21 22 23 21 H 0.000000 22 H 1.775763 0.000000 23 H 3.506216 3.110881 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9632957 0.4789261 0.4324329 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.5893674385 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.59D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000212 0.020304 -0.011338 Rot= 0.999968 0.003947 -0.000187 0.006957 Ang= 0.92 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) = -479.922973365 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983017 0.006074808 0.000067065 2 6 -0.002708787 -0.015115847 -0.001751673 3 7 0.005870603 0.008966222 0.006505844 4 6 0.000700758 -0.003871981 -0.006165507 5 1 -0.000171851 -0.000221783 -0.000541969 6 1 0.000783971 0.000451834 0.000245807 7 1 -0.000299136 -0.000343811 0.000228970 8 6 -0.000181610 0.001320753 -0.000124520 9 8 0.000375595 -0.000267050 -0.000142803 10 8 -0.000065172 -0.000181117 0.000281170 11 6 -0.000103977 -0.000165232 -0.000071776 12 6 0.000072185 -0.000005329 0.000029058 13 1 0.000017033 0.000003723 0.000001762 14 1 -0.000090069 -0.000114236 0.000046501 15 1 -0.000068892 0.000125270 0.000041410 16 1 0.000073673 0.000118931 -0.000069486 17 1 0.000096275 -0.000116783 -0.000009686 18 1 0.000036684 0.000227086 -0.000015457 19 6 -0.005199372 0.001198070 0.000437691 20 1 -0.000177669 0.000009991 0.000495883 21 1 -0.000292867 -0.000035473 -0.000618197 22 1 0.000156781 0.000008060 0.000222721 23 1 0.000192828 0.001933893 0.000907194 ------------------------------------------------------------------- Cartesian Forces: Max 0.015115847 RMS 0.002759383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008760892 RMS 0.001487822 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00204 0.00576 0.00725 0.01093 Eigenvalues --- 0.01188 0.02054 0.02173 0.02632 0.02831 Eigenvalues --- 0.05361 0.05661 0.05702 0.05806 0.07260 Eigenvalues --- 0.07316 0.07382 0.07528 0.07714 0.11280 Eigenvalues --- 0.13632 0.15676 0.15893 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16077 0.16112 Eigenvalues --- 0.16377 0.16719 0.21927 0.21966 0.22067 Eigenvalues --- 0.22306 0.24998 0.25018 0.25095 0.25752 Eigenvalues --- 0.30920 0.34161 0.34205 0.34235 0.34377 Eigenvalues --- 0.34513 0.34590 0.34591 0.34613 0.34615 Eigenvalues --- 0.35049 0.35148 0.35490 0.36041 0.37201 Eigenvalues --- 0.37864 0.38136 0.39519 0.52304 0.54197 Eigenvalues --- 0.57937 0.967201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.80213455D-04 EMin= 1.57385271D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03409354 RMS(Int)= 0.00085815 Iteration 2 RMS(Cart)= 0.00139828 RMS(Int)= 0.00023243 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00023243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023243 Iteration 1 RMS(Cart)= 0.00013315 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00007238 RMS(Int)= 0.00005551 Iteration 3 RMS(Cart)= 0.00003934 RMS(Int)= 0.00006267 Iteration 4 RMS(Cart)= 0.00002138 RMS(Int)= 0.00006738 Iteration 5 RMS(Cart)= 0.00001162 RMS(Int)= 0.00007012 Iteration 6 RMS(Cart)= 0.00000632 RMS(Int)= 0.00007166 Iteration 7 RMS(Cart)= 0.00000343 RMS(Int)= 0.00007252 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00007298 Iteration 9 RMS(Cart)= 0.00000101 RMS(Int)= 0.00007324 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55847 -0.00026 0.00000 -0.00102 -0.00102 2.55745 R2 2.75266 -0.00006 0.00000 0.00079 0.00079 2.75345 R3 2.04143 0.00002 0.00000 -0.00035 -0.00035 2.04107 R4 2.56528 0.00070 0.00000 0.00527 0.00527 2.57055 R5 2.05042 0.00032 0.00000 0.00060 0.00060 2.05101 R6 2.74529 0.00237 0.00000 0.00508 0.00508 2.75036 R7 2.75061 0.00127 0.00000 0.00334 0.00334 2.75395 R8 2.05946 -0.00042 0.00000 -0.00012 -0.00012 2.05934 R9 2.06206 -0.00031 0.00000 -0.00159 -0.00159 2.06046 R10 2.07517 -0.00043 0.00000 -0.00090 -0.00090 2.07427 R11 2.29904 -0.00042 0.00000 -0.00061 -0.00061 2.29842 R12 2.57477 -0.00024 0.00000 -0.00049 -0.00049 2.57428 R13 2.72356 0.00001 0.00000 0.00044 0.00044 2.72400 R14 2.86174 -0.00013 0.00000 -0.00042 -0.00042 2.86132 R15 2.06367 -0.00015 0.00000 -0.00046 -0.00046 2.06322 R16 2.06371 -0.00015 0.00000 -0.00049 -0.00049 2.06322 R17 2.06472 -0.00001 0.00000 -0.00005 -0.00005 2.06467 R18 2.06351 -0.00015 0.00000 -0.00040 -0.00040 2.06311 R19 2.06349 -0.00015 0.00000 -0.00042 -0.00042 2.06307 R20 2.05812 0.00030 0.00000 0.00060 0.00060 2.05871 R21 2.06367 -0.00047 0.00000 -0.00113 -0.00113 2.06254 R22 2.07483 0.00010 0.00000 0.00094 0.00094 2.07577 A1 2.07427 0.00003 0.00000 0.00024 0.00024 2.07451 A2 2.15477 -0.00002 0.00000 0.00079 0.00079 2.15556 A3 2.05410 -0.00001 0.00000 -0.00106 -0.00106 2.05305 A4 2.22824 0.00114 0.00000 0.00881 0.00836 2.23660 A5 2.03439 0.00076 0.00000 0.00349 0.00303 2.03743 A6 2.00865 -0.00125 0.00000 -0.00448 -0.00491 2.00374 A7 2.10208 -0.00305 0.00000 -0.01825 -0.01891 2.08317 A8 2.09155 -0.00527 0.00000 -0.03460 -0.03503 2.05651 A9 1.97862 0.00876 0.00000 0.02110 0.01972 1.99834 A10 1.90652 0.00003 0.00000 0.00195 0.00195 1.90847 A11 1.92324 0.00135 0.00000 0.00926 0.00926 1.93250 A12 1.95304 -0.00062 0.00000 -0.00340 -0.00340 1.94964 A13 1.88867 -0.00065 0.00000 -0.00789 -0.00790 1.88077 A14 1.89828 0.00016 0.00000 0.00085 0.00085 1.89913 A15 1.89283 -0.00029 0.00000 -0.00108 -0.00108 1.89175 A16 2.21091 -0.00004 0.00000 -0.00016 -0.00017 2.21074 A17 1.93622 0.00001 0.00000 -0.00006 -0.00006 1.93616 A18 2.13605 0.00003 0.00000 0.00023 0.00023 2.13628 A19 2.02275 0.00005 0.00000 0.00082 0.00082 2.02358 A20 1.87937 0.00004 0.00000 0.00018 0.00018 1.87955 A21 1.90068 0.00002 0.00000 -0.00022 -0.00022 1.90045 A22 1.90062 -0.00005 0.00000 -0.00021 -0.00021 1.90042 A23 1.95287 -0.00003 0.00000 -0.00006 -0.00006 1.95281 A24 1.95278 0.00001 0.00000 0.00021 0.00021 1.95300 A25 1.87658 0.00001 0.00000 0.00008 0.00008 1.87666 A26 1.91574 0.00002 0.00000 0.00014 0.00014 1.91587 A27 1.93794 -0.00001 0.00000 -0.00002 -0.00002 1.93792 A28 1.93788 -0.00002 0.00000 0.00001 0.00001 1.93789 A29 1.88991 -0.00000 0.00000 -0.00010 -0.00010 1.88982 A30 1.88987 0.00000 0.00000 -0.00003 -0.00003 1.88984 A31 1.89114 0.00001 0.00000 -0.00000 -0.00000 1.89114 A32 1.91265 0.00072 0.00000 0.00505 0.00504 1.91769 A33 1.91839 -0.00089 0.00000 -0.00519 -0.00519 1.91320 A34 1.95605 0.00033 0.00000 0.00295 0.00294 1.95899 A35 1.89160 -0.00008 0.00000 -0.00259 -0.00258 1.88902 A36 1.89263 -0.00023 0.00000 0.00121 0.00119 1.89382 A37 1.89120 0.00015 0.00000 -0.00160 -0.00160 1.88960 D1 3.01782 0.00262 0.00000 0.03099 0.03088 3.04870 D2 0.05072 -0.00196 0.00000 -0.02533 -0.02521 0.02551 D3 -0.13412 0.00232 0.00000 0.02826 0.02814 -0.10598 D4 -3.10122 -0.00226 0.00000 -0.02806 -0.02794 -3.12916 D5 -0.00391 -0.00030 0.00000 0.01667 0.01668 0.01276 D6 3.13592 0.00023 0.00000 0.01924 0.01924 -3.12803 D7 -3.13575 -0.00002 0.00000 0.01924 0.01924 -3.11652 D8 0.00408 0.00051 0.00000 0.02180 0.02180 0.02588 D9 0.41888 -0.00672 0.00000 0.00000 0.00000 0.41888 D10 3.03957 -0.00322 0.00000 -0.06314 -0.06197 2.97760 D11 -2.89503 -0.00203 0.00000 0.05627 0.05583 -2.83920 D12 -0.27433 0.00147 0.00000 -0.00687 -0.00615 -0.28048 D13 -3.01147 -0.00011 0.00000 0.00416 0.00379 -3.00769 D14 -0.93883 -0.00008 0.00000 0.00125 0.00089 -0.93794 D15 1.16869 0.00006 0.00000 0.00397 0.00360 1.17229 D16 0.61971 0.00027 0.00000 0.07823 0.07860 0.69831 D17 2.69235 0.00030 0.00000 0.07533 0.07570 2.76805 D18 -1.48332 0.00044 0.00000 0.07804 0.07841 -1.40491 D19 0.52436 -0.00005 0.00000 0.05843 0.05858 0.58294 D20 2.60141 -0.00026 0.00000 0.05519 0.05533 2.65673 D21 -1.57765 -0.00046 0.00000 0.05155 0.05168 -1.52597 D22 -3.10357 0.00022 0.00000 -0.01025 -0.01038 -3.11395 D23 -1.02653 0.00002 0.00000 -0.01349 -0.01363 -1.04015 D24 1.07760 -0.00019 0.00000 -0.01712 -0.01727 1.06033 D25 -3.14080 -0.00039 0.00000 -0.00256 -0.00256 3.13982 D26 -0.00088 0.00011 0.00000 -0.00013 -0.00013 -0.00101 D27 -3.13862 -0.00000 0.00000 -0.00523 -0.00523 3.13933 D28 -1.01773 -0.00001 0.00000 -0.00533 -0.00533 -1.02305 D29 1.02380 -0.00001 0.00000 -0.00547 -0.00547 1.01833 D30 -3.14154 0.00002 0.00000 -0.00019 -0.00019 3.14146 D31 -1.05251 0.00002 0.00000 -0.00024 -0.00024 -1.05274 D32 1.05270 0.00002 0.00000 -0.00024 -0.00024 1.05246 D33 1.05360 -0.00001 0.00000 0.00001 0.00001 1.05361 D34 -3.14055 -0.00001 0.00000 -0.00004 -0.00004 -3.14059 D35 -1.03535 -0.00002 0.00000 -0.00005 -0.00005 -1.03539 D36 -1.05361 -0.00001 0.00000 -0.00020 -0.00020 -1.05381 D37 1.03542 -0.00000 0.00000 -0.00025 -0.00025 1.03518 D38 3.14063 -0.00001 0.00000 -0.00026 -0.00026 3.14037 Item Value Threshold Converged? Maximum Force 0.007108 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.130988 0.001800 NO RMS Displacement 0.034340 0.001200 NO Predicted change in Energy=-4.529338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016368 -0.098043 -0.019124 2 6 0 0.032758 -0.078809 1.333984 3 7 0 1.094723 -0.261821 2.164097 4 6 0 2.438473 0.006037 1.673319 5 1 0 3.165896 -0.320509 2.416144 6 1 0 2.630831 -0.547356 0.753745 7 1 0 2.592136 1.074296 1.473181 8 6 0 -1.262955 0.007141 -0.708545 9 8 0 -2.358110 0.126615 -0.193100 10 8 0 -1.093817 -0.046173 -2.059202 11 6 0 -2.295845 0.046453 -2.849396 12 6 0 -1.894824 -0.028617 -4.307537 13 1 0 -2.783733 0.038525 -4.939242 14 1 0 -1.223994 0.791068 -4.572156 15 1 0 -1.389265 -0.971050 -4.526854 16 1 0 -2.966610 -0.768197 -2.569281 17 1 0 -2.802040 0.984767 -2.614075 18 1 0 0.907029 -0.176067 -0.625116 19 6 0 0.904091 0.010845 3.582942 20 1 0 -0.114863 -0.240894 3.874842 21 1 0 1.589119 -0.603918 4.169513 22 1 0 1.087923 1.064736 3.832172 23 1 0 -0.928545 -0.009030 1.832997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353344 0.000000 3 N 2.440518 1.360276 0.000000 4 C 2.956652 2.431011 1.455430 0.000000 5 H 3.987424 3.323560 2.087279 1.089755 0.000000 6 H 2.763083 2.702999 2.104817 1.090350 1.761058 7 H 3.199365 2.810595 2.122456 1.097655 1.778725 8 C 1.457063 2.420369 3.725998 4.401573 5.430079 9 O 2.391419 2.844369 4.198728 5.148327 6.125579 10 O 2.323170 3.575464 4.761561 5.139213 6.184589 11 C 3.657547 4.789441 6.060206 6.547546 7.595472 12 C 4.695526 5.961950 7.132589 7.385750 8.420450 13 H 5.662753 6.877481 8.098769 8.426058 9.467243 14 H 4.801991 6.100705 7.201537 7.282575 8.327249 15 H 4.801830 6.096528 7.172309 7.351763 8.329340 16 H 3.981277 4.970608 6.257453 6.914768 7.915966 17 H 3.981164 4.975383 6.290443 6.841245 7.913477 18 H 1.080089 2.147530 2.796837 2.767903 3.791122 19 C 3.711441 2.413519 1.457329 2.449696 2.566511 20 H 3.898794 2.550298 2.095276 3.380415 3.591312 21 H 4.502681 3.276923 2.093597 2.706369 2.375048 22 H 4.163264 2.943129 2.131261 2.757802 2.870891 23 H 2.081138 1.085350 2.065706 3.370835 4.147472 6 7 8 9 10 6 H 0.000000 7 H 1.774498 0.000000 8 C 4.196109 4.556367 0.000000 9 O 5.122528 5.308440 1.216274 0.000000 10 O 4.694343 5.226799 1.362250 2.260670 0.000000 11 C 6.132485 6.605566 2.377320 2.658235 1.441478 12 C 6.809348 7.400401 3.654214 4.143347 2.386825 13 H 7.878506 8.431605 4.495836 4.766002 3.340302 14 H 6.709417 7.154661 3.942531 4.572073 2.651954 15 H 6.650219 7.485680 3.943639 4.574379 2.651790 16 H 6.513265 7.115893 2.639304 2.610976 2.070955 17 H 6.573104 6.768369 2.637343 2.606649 2.070929 18 H 2.238439 2.967464 2.179302 3.307475 2.465129 19 C 3.361187 2.903707 4.807595 4.991378 5.985706 20 H 4.168213 3.850395 4.731498 4.659975 6.017403 21 H 3.571532 3.330563 5.683588 5.928464 6.804859 22 H 3.802120 2.797782 5.221421 5.381266 6.379842 23 H 3.758156 3.701115 2.563499 2.483370 3.895883 11 12 13 14 15 11 C 0.000000 12 C 1.514143 0.000000 13 H 2.146055 1.092574 0.000000 14 H 2.161300 1.091751 1.770271 0.000000 15 H 2.161264 1.091728 1.770268 1.770432 0.000000 16 H 1.091807 2.171920 2.510170 3.078883 2.522153 17 H 1.091808 2.172050 2.510400 2.522267 3.078941 18 H 3.905808 4.629509 5.681501 4.588653 4.596577 19 C 7.184416 8.372285 9.285927 8.464226 8.484833 20 H 7.074929 8.376434 9.213523 8.581777 8.529109 21 H 8.048665 9.183094 10.124425 9.288507 9.199584 22 H 7.558448 8.737681 9.642641 8.720813 8.952887 23 H 4.878257 6.216127 7.021909 6.461689 6.448678 16 17 18 19 20 16 H 0.000000 17 H 1.761242 0.000000 18 H 4.374411 4.365855 0.000000 19 C 7.310204 7.286080 4.212209 0.000000 20 H 7.066628 7.129460 4.614985 1.089424 0.000000 21 H 8.135908 8.235488 4.861767 1.091449 1.766967 22 H 7.795991 7.529429 4.630306 1.098451 1.775721 23 H 4.910203 4.926872 3.072386 2.534020 2.210197 21 22 23 21 H 0.000000 22 H 1.774655 0.000000 23 H 3.485947 3.035756 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9404283 0.4806248 0.4337948 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7505641264 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.74D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.007733 -0.017571 0.003562 Rot= 0.999999 -0.000234 -0.000234 0.001664 Ang= -0.19 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 Symmetry not 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) = -479.923415763 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001227005 0.004932932 0.000967310 2 6 -0.002984064 -0.010436704 -0.002587210 3 7 0.001554541 0.009151958 0.002562117 4 6 0.001169331 -0.003806940 -0.002110880 5 1 -0.000208543 -0.000020073 0.000276804 6 1 -0.000689711 -0.000067331 0.000230681 7 1 -0.000168595 0.000010614 0.000161620 8 6 -0.000564721 0.000425572 -0.000286153 9 8 0.000259059 -0.000198393 -0.000103330 10 8 0.000113385 0.000031070 0.000236191 11 6 -0.000010583 -0.000022350 0.000048611 12 6 0.000027680 -0.000000533 0.000004826 13 1 -0.000006789 -0.000000568 0.000014281 14 1 -0.000010054 -0.000010258 0.000012285 15 1 -0.000004833 0.000005847 0.000007777 16 1 0.000000929 -0.000010100 0.000006284 17 1 0.000014146 0.000004719 0.000006822 18 1 0.000109901 -0.000134067 -0.000058005 19 6 -0.000100354 0.000115883 0.001222421 20 1 0.000191091 -0.000047146 -0.000438380 21 1 0.000036306 -0.000043817 0.000034471 22 1 -0.000025570 -0.000081584 -0.000170204 23 1 0.000070444 0.000201268 -0.000038338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010436704 RMS 0.001969718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004786699 RMS 0.000772591 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 3 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-04 DEPred=-4.53D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 6.1824D-01 6.1462D-01 Trust test= 9.77D-01 RLast= 2.05D-01 DXMaxT set to 6.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00204 0.00576 0.00761 0.01108 Eigenvalues --- 0.01197 0.02050 0.02173 0.02629 0.02649 Eigenvalues --- 0.05360 0.05661 0.05701 0.05806 0.07255 Eigenvalues --- 0.07294 0.07358 0.07519 0.07688 0.11282 Eigenvalues --- 0.13632 0.15836 0.15939 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16076 0.16230 Eigenvalues --- 0.16506 0.16752 0.21097 0.21926 0.21969 Eigenvalues --- 0.22117 0.24889 0.25015 0.25099 0.25314 Eigenvalues --- 0.30919 0.34113 0.34206 0.34256 0.34374 Eigenvalues --- 0.34513 0.34590 0.34591 0.34613 0.34614 Eigenvalues --- 0.35039 0.35181 0.35507 0.36030 0.37073 Eigenvalues --- 0.37925 0.38220 0.39523 0.52306 0.54293 Eigenvalues --- 0.58140 0.967021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.41170397D-05 EMin= 1.63138169D-03 Quartic linear search produced a step of 0.02032. Iteration 1 RMS(Cart)= 0.00614196 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55745 -0.00094 -0.00002 -0.00186 -0.00188 2.55557 R2 2.75345 0.00020 0.00002 0.00063 0.00065 2.75410 R3 2.04107 0.00013 -0.00001 0.00038 0.00037 2.04144 R4 2.57055 0.00175 0.00011 0.00352 0.00363 2.57418 R5 2.05101 -0.00007 0.00001 -0.00016 -0.00014 2.05087 R6 2.75036 -0.00013 0.00010 -0.00041 -0.00030 2.75006 R7 2.75395 0.00061 0.00007 0.00177 0.00184 2.75579 R8 2.05934 0.00006 -0.00000 0.00026 0.00026 2.05960 R9 2.06046 -0.00028 -0.00003 -0.00095 -0.00098 2.05948 R10 2.07427 -0.00004 -0.00002 -0.00015 -0.00017 2.07409 R11 2.29842 -0.00030 -0.00001 -0.00031 -0.00032 2.29810 R12 2.57428 -0.00032 -0.00001 -0.00065 -0.00066 2.57362 R13 2.72400 -0.00007 0.00001 -0.00015 -0.00014 2.72386 R14 2.86132 -0.00004 -0.00001 -0.00012 -0.00013 2.86119 R15 2.06322 0.00001 -0.00001 0.00002 0.00001 2.06323 R16 2.06322 -0.00000 -0.00001 -0.00000 -0.00001 2.06320 R17 2.06467 -0.00000 -0.00000 -0.00001 -0.00001 2.06465 R18 2.06311 -0.00002 -0.00001 -0.00005 -0.00006 2.06305 R19 2.06307 -0.00001 -0.00001 -0.00002 -0.00003 2.06304 R20 2.05871 -0.00029 0.00001 -0.00078 -0.00077 2.05794 R21 2.06254 0.00007 -0.00002 0.00016 0.00014 2.06268 R22 2.07577 -0.00012 0.00002 -0.00039 -0.00037 2.07540 A1 2.07451 0.00004 0.00000 0.00012 0.00013 2.07464 A2 2.15556 -0.00004 0.00002 -0.00005 -0.00004 2.15552 A3 2.05305 -0.00000 -0.00002 -0.00010 -0.00012 2.05292 A4 2.23660 -0.00034 0.00017 -0.00116 -0.00101 2.23559 A5 2.03743 0.00042 0.00006 0.00068 0.00073 2.03816 A6 2.00374 0.00017 -0.00010 0.00104 0.00092 2.00466 A7 2.08317 -0.00087 -0.00038 -0.00169 -0.00208 2.08109 A8 2.05651 -0.00010 -0.00071 0.00052 -0.00020 2.05631 A9 1.99834 0.00169 0.00040 0.00243 0.00281 2.00115 A10 1.90847 -0.00028 0.00004 -0.00162 -0.00158 1.90688 A11 1.93250 -0.00085 0.00019 -0.00538 -0.00520 1.92730 A12 1.94964 -0.00007 -0.00007 -0.00047 -0.00055 1.94909 A13 1.88077 0.00055 -0.00016 0.00347 0.00330 1.88408 A14 1.89913 0.00022 0.00002 0.00134 0.00136 1.90049 A15 1.89175 0.00047 -0.00002 0.00295 0.00293 1.89468 A16 2.21074 0.00005 -0.00000 0.00020 0.00020 2.21094 A17 1.93616 -0.00014 -0.00000 -0.00060 -0.00061 1.93556 A18 2.13628 0.00009 0.00000 0.00040 0.00040 2.13669 A19 2.02358 -0.00019 0.00002 -0.00075 -0.00073 2.02284 A20 1.87955 -0.00001 0.00000 -0.00010 -0.00010 1.87945 A21 1.90045 0.00000 -0.00000 -0.00012 -0.00013 1.90033 A22 1.90042 -0.00000 -0.00000 -0.00006 -0.00006 1.90036 A23 1.95281 0.00000 -0.00000 0.00006 0.00006 1.95288 A24 1.95300 0.00001 0.00000 0.00009 0.00010 1.95310 A25 1.87666 0.00000 0.00000 0.00011 0.00011 1.87677 A26 1.91587 -0.00002 0.00000 -0.00015 -0.00015 1.91573 A27 1.93792 -0.00001 -0.00000 -0.00004 -0.00004 1.93788 A28 1.93789 -0.00000 0.00000 -0.00000 -0.00000 1.93789 A29 1.88982 0.00001 -0.00000 0.00008 0.00008 1.88989 A30 1.88984 0.00001 -0.00000 0.00006 0.00006 1.88990 A31 1.89114 0.00001 -0.00000 0.00006 0.00006 1.89120 A32 1.91769 -0.00056 0.00010 -0.00386 -0.00376 1.91393 A33 1.91320 0.00014 -0.00011 0.00112 0.00102 1.91421 A34 1.95899 -0.00011 0.00006 -0.00061 -0.00055 1.95844 A35 1.88902 0.00019 -0.00005 0.00104 0.00099 1.89001 A36 1.89382 0.00026 0.00002 0.00121 0.00123 1.89505 A37 1.88960 0.00010 -0.00003 0.00123 0.00120 1.89080 D1 3.04870 0.00146 0.00063 0.00668 0.00730 3.05600 D2 0.02551 -0.00128 -0.00051 0.00050 -0.00001 0.02550 D3 -0.10598 0.00142 0.00057 0.00429 0.00486 -0.10111 D4 -3.12916 -0.00132 -0.00057 -0.00188 -0.00244 -3.13161 D5 0.01276 -0.00016 0.00034 -0.00750 -0.00716 0.00561 D6 -3.12803 -0.00002 0.00039 -0.00624 -0.00584 -3.13387 D7 -3.11652 -0.00013 0.00039 -0.00526 -0.00486 -3.12138 D8 0.02588 0.00001 0.00044 -0.00399 -0.00355 0.02233 D9 0.41888 -0.00479 0.00000 0.00000 -0.00000 0.41888 D10 2.97760 -0.00290 -0.00126 0.00311 0.00187 2.97947 D11 -2.83920 -0.00208 0.00113 0.00606 0.00718 -2.83202 D12 -0.28048 -0.00020 -0.00012 0.00916 0.00905 -0.27143 D13 -3.00769 0.00068 0.00008 0.00891 0.00898 -2.99871 D14 -0.93794 0.00067 0.00002 0.00890 0.00891 -0.92903 D15 1.17229 0.00064 0.00007 0.00862 0.00869 1.18097 D16 0.69831 -0.00061 0.00160 0.00645 0.00806 0.70636 D17 2.76805 -0.00062 0.00154 0.00645 0.00799 2.77605 D18 -1.40491 -0.00065 0.00159 0.00616 0.00777 -1.39714 D19 0.58294 -0.00052 0.00119 0.00600 0.00720 0.59013 D20 2.65673 -0.00054 0.00112 0.00562 0.00675 2.66348 D21 -1.52597 -0.00039 0.00105 0.00755 0.00860 -1.51738 D22 -3.11395 0.00047 -0.00021 0.00765 0.00744 -3.10651 D23 -1.04015 0.00045 -0.00028 0.00727 0.00699 -1.03316 D24 1.06033 0.00060 -0.00035 0.00920 0.00884 1.06917 D25 3.13982 -0.00010 -0.00005 -0.00230 -0.00236 3.13746 D26 -0.00101 0.00003 -0.00000 -0.00111 -0.00111 -0.00212 D27 3.13933 0.00000 -0.00011 0.00016 0.00005 3.13939 D28 -1.02305 0.00000 -0.00011 0.00010 -0.00000 -1.02306 D29 1.01833 0.00000 -0.00011 0.00014 0.00003 1.01836 D30 3.14146 0.00000 -0.00000 -0.00012 -0.00013 3.14133 D31 -1.05274 -0.00000 -0.00000 -0.00015 -0.00015 -1.05289 D32 1.05246 0.00000 -0.00000 -0.00010 -0.00010 1.05235 D33 1.05361 0.00001 0.00000 0.00005 0.00005 1.05366 D34 -3.14059 0.00000 -0.00000 0.00003 0.00003 -3.14056 D35 -1.03539 0.00001 -0.00000 0.00008 0.00008 -1.03532 D36 -1.05381 -0.00001 -0.00000 -0.00020 -0.00021 -1.05402 D37 1.03518 -0.00001 -0.00001 -0.00023 -0.00023 1.03494 D38 3.14037 -0.00001 -0.00001 -0.00018 -0.00018 3.14019 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.025667 0.001800 NO RMS Displacement 0.006150 0.001200 NO Predicted change in Energy=-1.674244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015131 -0.106230 -0.017556 2 6 0 0.031427 -0.082315 1.334482 3 7 0 1.095897 -0.261592 2.165350 4 6 0 2.437564 0.007002 1.669773 5 1 0 3.166793 -0.324575 2.408790 6 1 0 2.619746 -0.544135 0.747391 7 1 0 2.590943 1.076022 1.474023 8 6 0 -1.263639 0.004307 -0.707888 9 8 0 -2.358838 0.125315 -0.193301 10 8 0 -1.092934 -0.047513 -2.058052 11 6 0 -2.294415 0.047309 -2.848687 12 6 0 -1.892619 -0.026362 -4.306616 13 1 0 -2.781182 0.042338 -4.938627 14 1 0 -1.220946 0.793051 -4.569814 15 1 0 -1.387797 -0.968977 -4.526766 16 1 0 -2.966030 -0.767092 -2.569867 17 1 0 -2.799739 0.985839 -2.612388 18 1 0 0.905753 -0.189649 -0.623236 19 6 0 0.905212 0.013458 3.584728 20 1 0 -0.111221 -0.248067 3.875294 21 1 0 1.596382 -0.593136 4.172733 22 1 0 1.078333 1.069931 3.829791 23 1 0 -0.929074 -0.004930 1.833751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352348 0.000000 3 N 2.440753 1.362196 0.000000 4 C 2.954333 2.431027 1.455269 0.000000 5 H 3.983441 3.323153 2.086106 1.089892 0.000000 6 H 2.749714 2.693947 2.100608 1.089831 1.762870 7 H 3.202707 2.812888 2.121864 1.097564 1.779624 8 C 1.457405 2.419912 3.727414 4.399111 5.426838 9 O 2.391700 2.844397 4.200967 5.146893 6.124204 10 O 2.322688 3.574170 4.761716 5.134595 6.178569 11 C 3.656895 4.788031 6.060545 6.542914 7.589740 12 C 4.694883 5.960459 7.132525 7.380300 8.413279 13 H 5.662012 6.875915 8.098803 8.420660 9.460316 14 H 4.802046 6.098804 7.200172 7.275645 8.318789 15 H 4.800575 6.095457 7.173113 7.347314 8.322349 16 H 3.979743 4.969669 6.259158 6.911772 7.911660 17 H 3.981113 4.973353 6.289583 6.835522 7.907523 18 H 1.080284 2.146771 2.795987 2.764599 3.784665 19 C 3.712549 2.415839 1.458302 2.452589 2.571351 20 H 3.897482 2.550206 2.093138 3.380190 3.591917 21 H 4.505103 3.281111 2.095231 2.707870 2.376933 22 H 4.161230 2.941131 2.131579 2.764598 2.885405 23 H 2.080654 1.085274 2.067932 3.370650 4.148370 6 7 8 9 10 6 H 0.000000 7 H 1.775875 0.000000 8 C 4.183217 4.557095 0.000000 9 O 5.110711 5.308874 1.216102 0.000000 10 O 4.679866 5.225786 1.361899 2.260460 0.000000 11 C 6.118052 6.603847 2.376419 2.657312 1.441406 12 C 6.795037 7.398201 3.653409 4.142430 2.386626 13 H 7.864146 8.429135 4.494835 4.764807 3.340055 14 H 6.694151 7.151121 3.941879 4.571054 2.651769 15 H 6.637593 7.484776 3.942908 4.573764 2.651526 16 H 6.500370 7.115480 2.638211 2.610199 2.070806 17 H 6.557420 6.765083 2.636310 2.605164 2.070818 18 H 2.223073 2.973262 2.179689 3.307808 2.464478 19 C 3.361699 2.902724 4.809423 4.993999 5.986424 20 H 4.162885 3.849805 4.732581 4.663117 6.017357 21 H 3.575282 3.325398 5.688332 5.934828 6.808290 22 H 3.805569 2.799584 5.216409 5.375101 6.374150 23 H 3.750339 3.699781 2.563581 2.483974 3.895484 11 12 13 14 15 11 C 0.000000 12 C 1.514076 0.000000 13 H 2.145884 1.092566 0.000000 14 H 2.161191 1.091721 1.770290 0.000000 15 H 2.161191 1.091712 1.770285 1.770433 0.000000 16 H 1.091813 2.171910 2.510055 3.078823 2.522109 17 H 1.091800 2.172056 2.510364 2.522156 3.078917 18 H 3.905106 4.628697 5.680661 4.589556 4.594048 19 C 7.185233 8.372739 9.286437 8.463147 8.486425 20 H 7.075698 8.376527 9.214025 8.581100 8.529009 21 H 8.052876 9.186606 10.128365 9.289294 9.204775 22 H 7.551374 8.730954 9.635195 8.713020 8.948240 23 H 4.877715 6.215544 7.021228 6.459690 6.449495 16 17 18 19 20 16 H 0.000000 17 H 1.761314 0.000000 18 H 4.371900 4.366826 0.000000 19 C 7.312647 7.285357 4.212863 0.000000 20 H 7.068198 7.130265 4.612421 1.089017 0.000000 21 H 8.143004 8.237531 4.862210 1.091524 1.767328 22 H 7.790196 7.519853 4.630959 1.098255 1.776015 23 H 4.911408 4.924344 3.072050 2.535914 2.212668 21 22 23 21 H 0.000000 22 H 1.775325 0.000000 23 H 3.492099 3.028067 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9371649 0.4808241 0.4339371 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7713406095 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000254 -0.001235 0.000679 Rot= 1.000000 -0.000049 0.000011 -0.000100 Ang= -0.01 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 Symmetry not 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) = -479.923433266 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126606 0.004972932 0.000127887 2 6 -0.001724963 -0.009994788 -0.000797369 3 7 0.000227595 0.009036396 0.002172575 4 6 0.000589539 -0.004015894 -0.001459433 5 1 -0.000029610 0.000021884 0.000010260 6 1 -0.000017881 0.000007543 0.000077082 7 1 -0.000003627 0.000003222 0.000021100 8 6 -0.000188831 0.000052948 -0.000156107 9 8 0.000132360 -0.000061867 -0.000016254 10 8 0.000004573 0.000032174 0.000107740 11 6 -0.000017882 -0.000002164 -0.000046811 12 6 -0.000013671 -0.000000060 -0.000013942 13 1 0.000001262 -0.000000608 -0.000005505 14 1 -0.000000493 0.000000957 0.000000256 15 1 -0.000001287 -0.000001399 0.000001405 16 1 -0.000005931 0.000000493 0.000001154 17 1 0.000002223 -0.000003884 -0.000006500 18 1 -0.000070718 -0.000053874 -0.000032831 19 6 -0.000095407 0.000085594 0.000132620 20 1 0.000009701 -0.000013492 -0.000036514 21 1 -0.000001819 -0.000022494 -0.000113643 22 1 0.000028702 -0.000019439 -0.000020525 23 1 0.000049560 -0.000024180 0.000053354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009994788 RMS 0.001844419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631654 RMS 0.000698659 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 3 out of 31 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 1 2 3 DE= -1.75D-05 DEPred=-1.67D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.0337D+00 1.0549D-01 Trust test= 1.05D+00 RLast= 3.52D-02 DXMaxT set to 6.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00165 0.00204 0.00576 0.00774 0.01093 Eigenvalues --- 0.01183 0.02033 0.02173 0.02636 0.02691 Eigenvalues --- 0.05361 0.05661 0.05701 0.05807 0.07264 Eigenvalues --- 0.07307 0.07414 0.07536 0.07668 0.11282 Eigenvalues --- 0.13632 0.14938 0.15928 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16073 0.16257 Eigenvalues --- 0.16470 0.17263 0.21287 0.21927 0.21994 Eigenvalues --- 0.22136 0.24630 0.25015 0.25090 0.25732 Eigenvalues --- 0.30923 0.33939 0.34203 0.34271 0.34374 Eigenvalues --- 0.34513 0.34590 0.34591 0.34613 0.34614 Eigenvalues --- 0.34998 0.35175 0.35484 0.36050 0.36945 Eigenvalues --- 0.37833 0.38881 0.39678 0.52101 0.53586 Eigenvalues --- 0.56350 0.965601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.14250367D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73044 0.26956 Iteration 1 RMS(Cart)= 0.00249660 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 -0.00006 0.00051 -0.00067 -0.00016 2.55541 R2 2.75410 0.00014 -0.00017 0.00054 0.00036 2.75446 R3 2.04144 -0.00004 -0.00010 0.00003 -0.00007 2.04137 R4 2.57418 0.00036 -0.00098 0.00163 0.00065 2.57483 R5 2.05087 -0.00002 0.00004 -0.00011 -0.00007 2.05080 R6 2.75006 0.00022 0.00008 0.00065 0.00073 2.75079 R7 2.75579 -0.00002 -0.00050 0.00054 0.00004 2.75583 R8 2.05960 -0.00002 -0.00007 -0.00003 -0.00010 2.05949 R9 2.05948 -0.00007 0.00026 -0.00046 -0.00019 2.05929 R10 2.07409 -0.00000 0.00005 -0.00011 -0.00006 2.07403 R11 2.29810 -0.00013 0.00009 -0.00023 -0.00014 2.29796 R12 2.57362 -0.00004 0.00018 -0.00028 -0.00010 2.57352 R13 2.72386 0.00007 0.00004 0.00011 0.00015 2.72401 R14 2.86119 0.00001 0.00003 0.00001 0.00004 2.86123 R15 2.06323 0.00000 -0.00000 0.00001 0.00001 2.06324 R16 2.06320 -0.00001 0.00000 -0.00002 -0.00001 2.06319 R17 2.06465 0.00000 0.00000 0.00000 0.00001 2.06466 R18 2.06305 0.00000 0.00002 -0.00002 -0.00000 2.06305 R19 2.06304 0.00000 0.00001 -0.00001 -0.00000 2.06304 R20 2.05794 -0.00002 0.00021 -0.00030 -0.00009 2.05786 R21 2.06268 -0.00005 -0.00004 -0.00009 -0.00012 2.06256 R22 2.07540 -0.00002 0.00010 -0.00021 -0.00011 2.07529 A1 2.07464 0.00004 -0.00003 0.00022 0.00019 2.07483 A2 2.15552 0.00005 0.00001 0.00026 0.00027 2.15579 A3 2.05292 -0.00008 0.00003 -0.00047 -0.00044 2.05248 A4 2.23559 0.00002 0.00027 -0.00076 -0.00049 2.23510 A5 2.03816 0.00031 -0.00020 0.00090 0.00070 2.03886 A6 2.00466 -0.00011 -0.00025 0.00002 -0.00023 2.00443 A7 2.08109 -0.00024 0.00056 -0.00035 0.00021 2.08130 A8 2.05631 -0.00036 0.00005 0.00004 0.00009 2.05640 A9 2.00115 0.00130 -0.00076 0.00128 0.00052 2.00167 A10 1.90688 -0.00003 0.00043 -0.00080 -0.00038 1.90651 A11 1.92730 -0.00001 0.00140 -0.00144 -0.00004 1.92726 A12 1.94909 -0.00001 0.00015 -0.00038 -0.00023 1.94886 A13 1.88408 0.00002 -0.00089 0.00121 0.00032 1.88440 A14 1.90049 0.00000 -0.00037 0.00029 -0.00007 1.90041 A15 1.89468 0.00003 -0.00079 0.00120 0.00042 1.89510 A16 2.21094 -0.00006 -0.00005 -0.00019 -0.00024 2.21070 A17 1.93556 0.00003 0.00016 -0.00006 0.00010 1.93566 A18 2.13669 0.00003 -0.00011 0.00025 0.00014 2.13682 A19 2.02284 0.00008 0.00020 0.00007 0.00027 2.02311 A20 1.87945 0.00002 0.00003 0.00009 0.00012 1.87957 A21 1.90033 -0.00001 0.00003 -0.00004 -0.00001 1.90032 A22 1.90036 -0.00001 0.00002 -0.00000 0.00001 1.90037 A23 1.95288 -0.00001 -0.00002 -0.00002 -0.00003 1.95284 A24 1.95310 -0.00001 -0.00003 -0.00003 -0.00006 1.95304 A25 1.87677 0.00000 -0.00003 -0.00000 -0.00003 1.87674 A26 1.91573 0.00001 0.00004 0.00001 0.00005 1.91578 A27 1.93788 -0.00000 0.00001 -0.00003 -0.00002 1.93786 A28 1.93789 -0.00000 0.00000 -0.00002 -0.00002 1.93786 A29 1.88989 -0.00000 -0.00002 0.00002 -0.00001 1.88989 A30 1.88990 -0.00000 -0.00002 0.00001 -0.00001 1.88989 A31 1.89120 0.00000 -0.00002 0.00002 0.00001 1.89121 A32 1.91393 -0.00002 0.00101 -0.00122 -0.00020 1.91373 A33 1.91421 -0.00015 -0.00027 -0.00066 -0.00094 1.91328 A34 1.95844 0.00001 0.00015 -0.00019 -0.00004 1.95839 A35 1.89001 0.00006 -0.00027 0.00060 0.00033 1.89034 A36 1.89505 0.00004 -0.00033 0.00083 0.00050 1.89555 A37 1.89080 0.00006 -0.00032 0.00071 0.00039 1.89118 D1 3.05600 0.00124 -0.00197 0.00187 -0.00010 3.05590 D2 0.02550 -0.00126 0.00000 0.00008 0.00009 0.02559 D3 -0.10111 0.00126 -0.00131 0.00233 0.00102 -0.10009 D4 -3.13161 -0.00124 0.00066 0.00054 0.00120 -3.13041 D5 0.00561 -0.00003 0.00193 -0.00463 -0.00270 0.00291 D6 -3.13387 -0.00001 0.00158 -0.00390 -0.00233 -3.13620 D7 -3.12138 -0.00005 0.00131 -0.00507 -0.00376 -3.12514 D8 0.02233 -0.00003 0.00096 -0.00434 -0.00339 0.01894 D9 0.41888 -0.00463 0.00000 0.00000 -0.00000 0.41888 D10 2.97947 -0.00294 -0.00050 0.00218 0.00168 2.98115 D11 -2.83202 -0.00214 -0.00194 0.00181 -0.00013 -2.83215 D12 -0.27143 -0.00045 -0.00244 0.00399 0.00155 -0.26987 D13 -2.99871 0.00055 -0.00242 -0.00202 -0.00444 -3.00315 D14 -0.92903 0.00054 -0.00240 -0.00190 -0.00430 -0.93333 D15 1.18097 0.00057 -0.00234 -0.00161 -0.00396 1.17701 D16 0.70636 -0.00059 -0.00217 -0.00377 -0.00594 0.70042 D17 2.77605 -0.00059 -0.00215 -0.00365 -0.00580 2.77024 D18 -1.39714 -0.00056 -0.00209 -0.00336 -0.00545 -1.40259 D19 0.59013 -0.00056 -0.00194 -0.00241 -0.00435 0.58578 D20 2.66348 -0.00059 -0.00182 -0.00282 -0.00463 2.65885 D21 -1.51738 -0.00061 -0.00232 -0.00250 -0.00482 -1.52219 D22 -3.10651 0.00059 -0.00201 -0.00083 -0.00284 -3.10935 D23 -1.03316 0.00056 -0.00188 -0.00124 -0.00312 -1.03628 D24 1.06917 0.00054 -0.00238 -0.00092 -0.00330 1.06586 D25 3.13746 -0.00002 0.00064 -0.00133 -0.00069 3.13677 D26 -0.00212 0.00000 0.00030 -0.00064 -0.00034 -0.00246 D27 3.13939 0.00000 -0.00001 0.00058 0.00056 3.13995 D28 -1.02306 0.00001 0.00000 0.00059 0.00059 -1.02247 D29 1.01836 0.00000 -0.00001 0.00056 0.00055 1.01891 D30 3.14133 -0.00000 0.00003 -0.00008 -0.00004 3.14128 D31 -1.05289 0.00000 0.00004 -0.00007 -0.00003 -1.05292 D32 1.05235 -0.00000 0.00003 -0.00008 -0.00005 1.05230 D33 1.05366 -0.00000 -0.00001 -0.00008 -0.00009 1.05357 D34 -3.14056 -0.00000 -0.00001 -0.00007 -0.00008 -3.14064 D35 -1.03532 -0.00000 -0.00002 -0.00008 -0.00010 -1.03542 D36 -1.05402 0.00000 0.00006 -0.00004 0.00002 -1.05400 D37 1.03494 0.00000 0.00006 -0.00003 0.00003 1.03497 D38 3.14019 0.00000 0.00005 -0.00004 0.00001 3.14020 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009771 0.001800 NO RMS Displacement 0.002496 0.001200 NO Predicted change in Energy=-1.050011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014484 -0.106706 -0.017015 2 6 0 0.030830 -0.081525 1.334914 3 7 0 1.095932 -0.260513 2.165600 4 6 0 2.437914 0.007180 1.669250 5 1 0 3.166787 -0.320052 2.410471 6 1 0 2.621069 -0.548154 0.749704 7 1 0 2.590139 1.075470 1.468852 8 6 0 -1.264323 0.003492 -0.707739 9 8 0 -2.359639 0.122627 -0.193137 10 8 0 -1.093276 -0.046699 -2.057870 11 6 0 -2.294598 0.047039 -2.849019 12 6 0 -1.892250 -0.025368 -4.306883 13 1 0 -2.780674 0.042512 -4.939182 14 1 0 -1.221539 0.795040 -4.569427 15 1 0 -1.386145 -0.967225 -4.527333 16 1 0 -2.965328 -0.768331 -2.570883 17 1 0 -2.801205 0.984803 -2.612463 18 1 0 0.904791 -0.191905 -0.622844 19 6 0 0.905602 0.013727 3.585206 20 1 0 -0.111887 -0.244518 3.874829 21 1 0 1.594471 -0.596537 4.171991 22 1 0 1.082849 1.069176 3.831479 23 1 0 -0.929260 -0.003531 1.834802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352262 0.000000 3 N 2.440696 1.362542 0.000000 4 C 2.954568 2.431811 1.455657 0.000000 5 H 3.984371 3.323845 2.086132 1.089837 0.000000 6 H 2.752638 2.696211 2.100843 1.089728 1.762948 7 H 3.199896 2.811875 2.122018 1.097531 1.779508 8 C 1.457598 2.420141 3.727812 4.399620 5.427951 9 O 2.391667 2.844461 4.201358 5.147653 6.125040 10 O 2.322892 3.574327 4.761938 5.134553 6.179719 11 C 3.657287 4.788470 6.061080 6.543166 7.591029 12 C 4.695234 5.960811 7.132851 7.380078 8.414484 13 H 5.662412 6.876352 8.099249 8.420587 9.461562 14 H 4.802641 6.099020 7.200379 7.275536 8.319845 15 H 4.800544 6.095754 7.173249 7.346464 8.323529 16 H 3.979858 4.970303 6.259871 6.911959 7.913133 17 H 3.981940 4.973858 6.290340 6.836460 7.908820 18 H 1.080247 2.146814 2.795830 2.764742 3.786033 19 C 3.712760 2.416218 1.458325 2.453346 2.569896 20 H 3.896333 2.549138 2.092976 3.380742 3.591623 21 H 4.503783 3.280125 2.094530 2.709166 2.377304 22 H 4.163533 2.943415 2.131524 2.763923 2.879586 23 H 2.080991 1.085238 2.068060 3.371258 4.148395 6 7 8 9 10 6 H 0.000000 7 H 1.776031 0.000000 8 C 4.186254 4.554510 0.000000 9 O 5.113350 5.307581 1.216029 0.000000 10 O 4.682979 5.221550 1.361848 2.260437 0.000000 11 C 6.121180 6.600177 2.376645 2.657754 1.441485 12 C 6.797972 7.393427 3.653622 4.142856 2.386812 13 H 7.867092 8.424698 4.495103 4.765357 3.340244 14 H 6.697982 7.146212 3.942209 4.571578 2.651961 15 H 6.639315 7.479149 3.942895 4.573917 2.651676 16 H 6.502508 7.112122 2.638263 2.610429 2.070872 17 H 6.561644 6.762539 2.636844 2.606044 2.070891 18 H 2.226300 2.970156 2.179551 3.307579 2.464276 19 C 3.361340 2.905841 4.810203 4.994950 5.986941 20 H 4.162650 3.851239 4.731760 4.662138 6.016575 21 H 3.573275 3.330753 5.687223 5.933509 6.807164 22 H 3.805156 2.802493 5.220096 5.379983 6.376922 23 H 3.752184 3.699233 2.564534 2.484842 3.896365 11 12 13 14 15 11 C 0.000000 12 C 1.514098 0.000000 13 H 2.145943 1.092569 0.000000 14 H 2.161195 1.091720 1.770288 0.000000 15 H 2.161192 1.091711 1.770282 1.770436 0.000000 16 H 1.091818 2.171908 2.510060 3.078816 2.522117 17 H 1.091793 2.172027 2.510370 2.522115 3.078885 18 H 3.905002 4.628533 5.680527 4.590301 4.592879 19 C 7.186212 8.373444 9.287338 8.463641 8.486910 20 H 7.075265 8.376045 9.213664 8.580063 8.528913 21 H 8.051934 9.185574 10.127377 9.288638 9.203245 22 H 7.555195 8.733967 9.638742 8.715537 8.950564 23 H 4.879026 6.216761 7.022586 6.460441 6.450908 16 17 18 19 20 16 H 0.000000 17 H 1.761291 0.000000 18 H 4.370920 4.367795 0.000000 19 C 7.313900 7.286597 4.213071 0.000000 20 H 7.068501 7.129419 4.611450 1.088971 0.000000 21 H 8.141722 8.237197 4.861052 1.091458 1.767451 22 H 7.794512 7.524452 4.632820 1.098198 1.776251 23 H 4.913304 4.925358 3.072337 2.535927 2.210856 21 22 23 21 H 0.000000 22 H 1.775473 0.000000 23 H 3.490462 3.030842 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9354885 0.4807729 0.4338667 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7357287360 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000327 0.000206 0.000158 Rot= 1.000000 -0.000104 -0.000003 -0.000220 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.923434384 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976511 0.004954474 -0.000044918 2 6 -0.001374296 -0.010052363 -0.000591859 3 7 0.000072422 0.009096505 0.001928197 4 6 0.000304529 -0.003984210 -0.001273293 5 1 -0.000002455 -0.000008429 0.000001798 6 1 0.000003547 -0.000012977 -0.000000718 7 1 0.000002317 -0.000002430 -0.000004701 8 6 -0.000069512 -0.000003358 -0.000066740 9 8 0.000027665 -0.000006756 -0.000006643 10 8 0.000014379 0.000018425 0.000040516 11 6 -0.000020493 -0.000007018 -0.000008533 12 6 0.000006688 -0.000001164 0.000006282 13 1 -0.000000440 0.000000283 0.000003842 14 1 0.000000784 0.000000389 -0.000001762 15 1 -0.000000396 -0.000001153 -0.000000374 16 1 0.000000990 0.000000434 0.000005570 17 1 0.000006026 0.000002772 0.000001454 18 1 -0.000007631 -0.000000483 -0.000006663 19 6 0.000027944 0.000023894 -0.000027895 20 1 0.000006763 -0.000002095 0.000002968 21 1 -0.000001012 -0.000000483 0.000018181 22 1 0.000002387 -0.000004048 0.000010361 23 1 0.000023284 -0.000010207 0.000014930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010052363 RMS 0.001837081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630465 RMS 0.000696265 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 3 out of 31 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 1 2 3 4 DE= -1.12D-06 DEPred=-1.05D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.0337D+00 5.1735D-02 Trust test= 1.06D+00 RLast= 1.72D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00206 0.00576 0.00750 0.01030 Eigenvalues --- 0.01186 0.02055 0.02168 0.02639 0.02681 Eigenvalues --- 0.05361 0.05662 0.05706 0.05806 0.07252 Eigenvalues --- 0.07309 0.07376 0.07548 0.07698 0.11283 Eigenvalues --- 0.13632 0.14809 0.15949 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16032 0.16195 0.16335 Eigenvalues --- 0.16589 0.17233 0.21178 0.21923 0.21996 Eigenvalues --- 0.22447 0.24392 0.25016 0.25097 0.25898 Eigenvalues --- 0.30929 0.34063 0.34206 0.34292 0.34375 Eigenvalues --- 0.34514 0.34590 0.34590 0.34613 0.34614 Eigenvalues --- 0.34967 0.35174 0.35422 0.36050 0.37051 Eigenvalues --- 0.37559 0.39124 0.39898 0.51070 0.53333 Eigenvalues --- 0.56136 0.963241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.26738725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06891 -0.04813 -0.02078 Iteration 1 RMS(Cart)= 0.00106688 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55541 -0.00003 -0.00005 -0.00004 -0.00009 2.55532 R2 2.75446 0.00004 0.00004 0.00013 0.00017 2.75463 R3 2.04137 -0.00000 0.00000 -0.00002 -0.00001 2.04136 R4 2.57483 0.00005 0.00012 0.00012 0.00024 2.57507 R5 2.05080 -0.00001 -0.00001 -0.00004 -0.00005 2.05076 R6 2.75079 -0.00002 0.00004 0.00003 0.00008 2.75087 R7 2.75583 0.00000 0.00004 0.00002 0.00006 2.75590 R8 2.05949 0.00000 -0.00000 -0.00000 -0.00000 2.05949 R9 2.05929 0.00001 -0.00003 0.00002 -0.00001 2.05928 R10 2.07403 -0.00000 -0.00001 0.00000 -0.00001 2.07403 R11 2.29796 -0.00003 -0.00002 -0.00003 -0.00005 2.29791 R12 2.57352 -0.00005 -0.00002 -0.00009 -0.00011 2.57341 R13 2.72401 0.00000 0.00001 0.00001 0.00002 2.72403 R14 2.86123 -0.00001 0.00000 -0.00002 -0.00002 2.86121 R15 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R16 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R17 2.06466 -0.00000 0.00000 -0.00001 -0.00001 2.06465 R18 2.06305 0.00000 -0.00000 0.00001 0.00000 2.06306 R19 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R20 2.05786 -0.00000 -0.00002 0.00000 -0.00002 2.05784 R21 2.06256 0.00001 -0.00001 0.00001 0.00000 2.06256 R22 2.07529 -0.00000 -0.00002 0.00001 -0.00001 2.07529 A1 2.07483 0.00001 0.00002 0.00006 0.00008 2.07490 A2 2.15579 0.00000 0.00002 0.00004 0.00006 2.15585 A3 2.05248 -0.00001 -0.00003 -0.00010 -0.00013 2.05235 A4 2.23510 0.00005 -0.00005 -0.00008 -0.00014 2.23496 A5 2.03886 0.00025 0.00006 0.00021 0.00028 2.03913 A6 2.00443 -0.00008 0.00000 -0.00016 -0.00016 2.00427 A7 2.08130 -0.00032 -0.00003 -0.00024 -0.00027 2.08103 A8 2.05640 -0.00026 0.00000 -0.00009 -0.00008 2.05632 A9 2.00167 0.00127 0.00009 -0.00043 -0.00033 2.00134 A10 1.90651 -0.00001 -0.00006 -0.00007 -0.00013 1.90638 A11 1.92726 -0.00000 -0.00011 0.00002 -0.00009 1.92717 A12 1.94886 0.00001 -0.00003 0.00008 0.00005 1.94892 A13 1.88440 -0.00000 0.00009 -0.00008 0.00001 1.88441 A14 1.90041 0.00000 0.00002 0.00003 0.00005 1.90046 A15 1.89510 0.00000 0.00009 0.00002 0.00010 1.89520 A16 2.21070 -0.00000 -0.00001 -0.00002 -0.00004 2.21066 A17 1.93566 -0.00001 -0.00001 -0.00002 -0.00003 1.93563 A18 2.13682 0.00001 0.00002 0.00004 0.00006 2.13689 A19 2.02311 -0.00002 0.00000 -0.00005 -0.00005 2.02306 A20 1.87957 -0.00001 0.00001 -0.00004 -0.00003 1.87953 A21 1.90032 -0.00000 -0.00000 -0.00002 -0.00002 1.90030 A22 1.90037 -0.00000 -0.00000 -0.00005 -0.00005 1.90033 A23 1.95284 0.00001 -0.00000 0.00005 0.00005 1.95289 A24 1.95304 0.00000 -0.00000 0.00002 0.00002 1.95306 A25 1.87674 -0.00000 0.00000 0.00003 0.00003 1.87677 A26 1.91578 -0.00001 0.00000 -0.00004 -0.00004 1.91574 A27 1.93786 0.00000 -0.00000 0.00002 0.00002 1.93788 A28 1.93786 0.00000 -0.00000 0.00001 0.00001 1.93787 A29 1.88989 0.00000 0.00000 -0.00000 0.00000 1.88989 A30 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A31 1.89121 -0.00000 0.00000 0.00001 0.00001 1.89121 A32 1.91373 -0.00000 -0.00009 0.00003 -0.00006 1.91367 A33 1.91328 0.00002 -0.00004 0.00006 0.00001 1.91329 A34 1.95839 0.00001 -0.00001 0.00010 0.00008 1.95847 A35 1.89034 -0.00001 0.00004 -0.00009 -0.00005 1.89030 A36 1.89555 -0.00000 0.00006 -0.00004 0.00002 1.89557 A37 1.89118 -0.00001 0.00005 -0.00007 -0.00001 1.89117 D1 3.05590 0.00126 0.00015 -0.00049 -0.00034 3.05556 D2 0.02559 -0.00127 0.00001 -0.00010 -0.00010 0.02549 D3 -0.10009 0.00126 0.00017 -0.00039 -0.00022 -0.10032 D4 -3.13041 -0.00127 0.00003 -0.00001 0.00003 -3.13038 D5 0.00291 -0.00001 -0.00033 -0.00052 -0.00085 0.00205 D6 -3.13620 -0.00001 -0.00028 -0.00056 -0.00084 -3.13704 D7 -3.12514 -0.00001 -0.00036 -0.00061 -0.00097 -3.12611 D8 0.01894 -0.00001 -0.00031 -0.00065 -0.00096 0.01798 D9 0.41888 -0.00463 -0.00000 0.00000 0.00000 0.41888 D10 2.98115 -0.00296 0.00015 -0.00152 -0.00137 2.97978 D11 -2.83215 -0.00213 0.00014 -0.00036 -0.00022 -2.83237 D12 -0.26987 -0.00046 0.00030 -0.00188 -0.00159 -0.27146 D13 -3.00315 0.00058 -0.00012 -0.00106 -0.00118 -3.00433 D14 -0.93333 0.00057 -0.00011 -0.00118 -0.00129 -0.93463 D15 1.17701 0.00057 -0.00009 -0.00110 -0.00119 1.17583 D16 0.70042 -0.00057 -0.00024 0.00031 0.00007 0.70049 D17 2.77024 -0.00058 -0.00023 0.00019 -0.00005 2.77020 D18 -1.40259 -0.00058 -0.00021 0.00027 0.00006 -1.40253 D19 0.58578 -0.00055 -0.00015 0.00110 0.00095 0.58673 D20 2.65885 -0.00056 -0.00018 0.00105 0.00087 2.65972 D21 -1.52219 -0.00055 -0.00015 0.00107 0.00092 -1.52128 D22 -3.10935 0.00055 -0.00004 -0.00029 -0.00034 -3.10969 D23 -1.03628 0.00055 -0.00007 -0.00035 -0.00042 -1.03670 D24 1.06586 0.00055 -0.00004 -0.00033 -0.00038 1.06549 D25 3.13677 -0.00000 -0.00010 -0.00011 -0.00021 3.13656 D26 -0.00246 -0.00000 -0.00005 -0.00015 -0.00020 -0.00266 D27 3.13995 0.00000 0.00004 0.00033 0.00037 3.14032 D28 -1.02247 0.00000 0.00004 0.00035 0.00039 -1.02207 D29 1.01891 0.00000 0.00004 0.00035 0.00039 1.01930 D30 3.14128 0.00000 -0.00001 0.00001 0.00001 3.14129 D31 -1.05292 -0.00000 -0.00001 0.00000 -0.00001 -1.05293 D32 1.05230 0.00000 -0.00001 0.00003 0.00002 1.05232 D33 1.05357 0.00000 -0.00001 0.00003 0.00002 1.05359 D34 -3.14064 0.00000 -0.00000 0.00002 0.00001 -3.14063 D35 -1.03542 0.00000 -0.00001 0.00005 0.00004 -1.03537 D36 -1.05400 -0.00000 -0.00000 -0.00006 -0.00006 -1.05406 D37 1.03497 -0.00000 -0.00000 -0.00007 -0.00007 1.03490 D38 3.14020 -0.00000 -0.00000 -0.00004 -0.00005 3.14015 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003508 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-7.924153D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014224 -0.107183 -0.016762 2 6 0 0.030499 -0.082044 1.335123 3 7 0 1.095749 -0.261214 2.165787 4 6 0 2.437607 0.006461 1.668973 5 1 0 3.166590 -0.319763 2.410527 6 1 0 2.620804 -0.549899 0.750063 7 1 0 2.589461 1.074580 1.467406 8 6 0 -1.264602 0.002738 -0.707682 9 8 0 -2.360047 0.120770 -0.193163 10 8 0 -1.093246 -0.046314 -2.057758 11 6 0 -2.294532 0.047000 -2.849026 12 6 0 -1.891901 -0.024522 -4.306846 13 1 0 -2.780287 0.043073 -4.939225 14 1 0 -1.221674 0.796426 -4.568949 15 1 0 -1.385177 -0.965967 -4.527633 16 1 0 -2.964774 -0.768911 -2.571297 17 1 0 -2.801718 0.984360 -2.612114 18 1 0 0.904529 -0.192261 -0.622598 19 6 0 0.905930 0.014682 3.585173 20 1 0 -0.111460 -0.243236 3.875401 21 1 0 1.594945 -0.594960 4.172435 22 1 0 1.083292 1.070387 3.830248 23 1 0 -0.929465 -0.004204 1.835222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352217 0.000000 3 N 2.440685 1.362666 0.000000 4 C 2.954218 2.431760 1.455698 0.000000 5 H 3.984261 3.323864 2.086076 1.089835 0.000000 6 H 2.752867 2.696453 2.100811 1.089722 1.762949 7 H 3.198620 2.811328 2.122088 1.097528 1.779536 8 C 1.457686 2.420233 3.727968 4.399415 5.427955 9 O 2.391703 2.844557 4.201557 5.147631 6.125112 10 O 2.322898 3.574314 4.761954 5.134027 6.179526 11 C 3.657301 4.788479 6.061134 6.542714 7.590868 12 C 4.695207 5.960768 7.132815 7.379433 8.414191 13 H 5.662377 6.876309 8.099225 8.419979 9.461282 14 H 4.802745 6.098993 7.200397 7.275030 8.319605 15 H 4.800394 6.095685 7.173112 7.345558 8.323114 16 H 3.979694 4.970269 6.259838 6.911355 7.912897 17 H 3.982065 4.973867 6.290471 6.836265 7.908752 18 H 1.080239 2.146799 2.795784 2.764257 3.785898 19 C 3.712672 2.416291 1.458358 2.453146 2.569481 20 H 3.896569 2.549343 2.092954 3.380594 3.591285 21 H 4.503996 3.280383 2.094570 2.709079 2.376999 22 H 4.162820 2.943148 2.131607 2.763552 2.878933 23 H 2.081106 1.085214 2.068047 3.371191 4.148280 6 7 8 9 10 6 H 0.000000 7 H 1.776090 0.000000 8 C 4.186502 4.553422 0.000000 9 O 5.113545 5.307059 1.216003 0.000000 10 O 4.683120 5.219724 1.361791 2.260402 0.000000 11 C 6.121295 6.598553 2.376567 2.657696 1.441493 12 C 6.798004 7.391389 3.653524 4.142785 2.386782 13 H 7.867108 8.422775 4.494985 4.765265 3.340203 14 H 6.698441 7.144208 3.942229 4.571642 2.651940 15 H 6.638906 7.476769 3.942709 4.573730 2.651654 16 H 6.502160 7.110494 2.638009 2.610125 2.070867 17 H 6.562158 6.761319 2.636886 2.606182 2.070863 18 H 2.226589 2.968501 2.179539 3.307546 2.464161 19 C 3.361160 2.905615 4.810401 4.995366 5.986910 20 H 4.162577 3.850981 4.732324 4.662817 6.017064 21 H 3.573101 3.330707 5.687688 5.934027 6.807546 22 H 3.804841 2.802068 5.219702 5.380166 6.375967 23 H 3.752301 3.698907 2.564903 2.485262 3.896651 11 12 13 14 15 11 C 0.000000 12 C 1.514089 0.000000 13 H 2.145904 1.092566 0.000000 14 H 2.161202 1.091722 1.770288 0.000000 15 H 2.161191 1.091712 1.770283 1.770443 0.000000 16 H 1.091819 2.171935 2.510067 3.078846 2.522143 17 H 1.091791 2.172033 2.510364 2.522114 3.078892 18 H 3.904897 4.628374 5.680363 4.590418 4.592459 19 C 7.186302 8.373373 9.287323 8.463305 8.486959 20 H 7.075873 8.376574 9.214242 8.580241 8.529694 21 H 8.052395 9.185952 10.127789 9.288762 9.203802 22 H 7.554451 8.732864 9.637753 8.714037 8.949539 23 H 4.879366 6.217050 7.022885 6.460635 6.451247 16 17 18 19 20 16 H 0.000000 17 H 1.761310 0.000000 18 H 4.370522 4.367937 0.000000 19 C 7.314267 7.286514 4.212857 0.000000 20 H 7.069488 7.129680 4.611597 1.088961 0.000000 21 H 8.142434 8.237415 4.861191 1.091459 1.767415 22 H 7.794206 7.523611 4.631854 1.098195 1.776254 23 H 4.913723 4.925585 3.072422 2.536013 2.211018 21 22 23 21 H 0.000000 22 H 1.775462 0.000000 23 H 3.490588 3.030852 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9352147 0.4807917 0.4338781 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7381027479 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000155 -0.000332 0.000086 Rot= 1.000000 -0.000067 0.000006 -0.000092 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) = -479.923434468 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925206 0.004950381 -0.000083952 2 6 -0.001308580 -0.010085396 -0.000520734 3 7 0.000077434 0.009160470 0.001897461 4 6 0.000294185 -0.004013427 -0.001263130 5 1 0.000004686 -0.000005188 -0.000005082 6 1 0.000012666 -0.000006997 -0.000010886 7 1 0.000001135 -0.000002845 -0.000007105 8 6 -0.000013070 -0.000006779 -0.000020566 9 8 0.000003720 0.000003197 0.000001343 10 8 0.000008655 0.000008239 0.000022842 11 6 -0.000010808 -0.000005022 -0.000009793 12 6 0.000000031 -0.000000887 0.000001996 13 1 -0.000000317 0.000000195 -0.000000809 14 1 -0.000000296 -0.000000863 -0.000000053 15 1 -0.000000943 -0.000000302 0.000000434 16 1 0.000001311 0.000003219 0.000002020 17 1 0.000001815 0.000001767 -0.000001338 18 1 0.000003210 0.000005945 -0.000000320 19 6 0.000002095 -0.000004384 -0.000029433 20 1 -0.000004514 0.000000250 0.000010886 21 1 -0.000000108 -0.000000559 0.000010731 22 1 0.000000542 -0.000000239 0.000002252 23 1 0.000001945 -0.000000778 0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.010085396 RMS 0.001843050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004635959 RMS 0.000696945 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 3 out of 31 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 1 2 3 4 5 DE= -8.34D-08 DEPred=-7.92D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.05D-03 DXMaxT set to 6.15D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00162 0.00203 0.00576 0.00777 0.00990 Eigenvalues --- 0.01214 0.02057 0.02162 0.02621 0.02673 Eigenvalues --- 0.05361 0.05662 0.05702 0.05807 0.07222 Eigenvalues --- 0.07313 0.07384 0.07525 0.07715 0.11279 Eigenvalues --- 0.13630 0.15130 0.15765 0.15984 0.16000 Eigenvalues --- 0.16000 0.16007 0.16040 0.16080 0.16234 Eigenvalues --- 0.16577 0.17238 0.21497 0.21917 0.21983 Eigenvalues --- 0.22764 0.24032 0.25028 0.25110 0.26049 Eigenvalues --- 0.30924 0.34166 0.34259 0.34300 0.34379 Eigenvalues --- 0.34515 0.34589 0.34597 0.34613 0.34614 Eigenvalues --- 0.35048 0.35215 0.35478 0.36059 0.36920 Eigenvalues --- 0.37112 0.39219 0.40031 0.49961 0.53218 Eigenvalues --- 0.56745 0.962931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.85217505D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11839 -0.04011 -0.08399 0.00571 Iteration 1 RMS(Cart)= 0.00027758 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55532 -0.00001 -0.00001 -0.00002 -0.00003 2.55529 R2 2.75463 0.00001 0.00004 -0.00000 0.00004 2.75467 R3 2.04136 0.00000 -0.00001 0.00001 0.00000 2.04136 R4 2.57507 -0.00000 0.00006 -0.00005 0.00001 2.57508 R5 2.05076 -0.00000 -0.00001 0.00000 -0.00001 2.05075 R6 2.75087 -0.00001 0.00007 -0.00009 -0.00002 2.75085 R7 2.75590 -0.00001 0.00000 -0.00002 -0.00002 2.75588 R8 2.05949 0.00000 -0.00001 0.00001 -0.00000 2.05949 R9 2.05928 0.00001 -0.00001 0.00006 0.00005 2.05933 R10 2.07403 -0.00000 -0.00000 -0.00000 -0.00001 2.07402 R11 2.29791 -0.00000 -0.00001 0.00001 -0.00001 2.29790 R12 2.57341 -0.00001 -0.00002 -0.00002 -0.00004 2.57337 R13 2.72403 0.00001 0.00001 0.00002 0.00003 2.72406 R14 2.86121 -0.00000 0.00000 -0.00001 -0.00001 2.86121 R15 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06323 R16 2.06319 0.00000 -0.00000 0.00000 -0.00000 2.06319 R17 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R18 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R19 2.06304 -0.00000 0.00000 -0.00000 -0.00000 2.06304 R20 2.05784 0.00001 -0.00000 0.00002 0.00002 2.05786 R21 2.06256 0.00001 -0.00001 0.00003 0.00002 2.06258 R22 2.07529 -0.00000 -0.00001 0.00000 -0.00000 2.07529 A1 2.07490 0.00000 0.00002 -0.00001 0.00001 2.07491 A2 2.15585 -0.00000 0.00003 -0.00004 -0.00001 2.15584 A3 2.05235 0.00000 -0.00005 0.00004 -0.00000 2.05235 A4 2.23496 0.00006 -0.00005 -0.00002 -0.00006 2.23490 A5 2.03913 0.00022 0.00008 -0.00001 0.00008 2.03921 A6 2.00427 -0.00006 -0.00004 0.00002 -0.00002 2.00426 A7 2.08103 -0.00031 -0.00000 -0.00005 -0.00005 2.08098 A8 2.05632 -0.00030 -0.00000 0.00003 0.00003 2.05635 A9 2.00134 0.00131 -0.00001 0.00006 0.00005 2.00138 A10 1.90638 0.00001 -0.00004 0.00006 0.00003 1.90641 A11 1.92717 0.00001 0.00002 0.00005 0.00007 1.92724 A12 1.94892 0.00000 -0.00001 0.00002 0.00001 1.94893 A13 1.88441 -0.00001 0.00001 -0.00009 -0.00008 1.88433 A14 1.90046 -0.00000 -0.00001 0.00003 0.00002 1.90049 A15 1.89520 -0.00001 0.00003 -0.00008 -0.00005 1.89515 A16 2.21066 -0.00000 -0.00002 0.00001 -0.00001 2.21065 A17 1.93563 -0.00000 0.00001 -0.00002 -0.00001 1.93562 A18 2.13689 0.00000 0.00002 0.00001 0.00002 2.13691 A19 2.02306 0.00000 0.00002 -0.00001 0.00001 2.02307 A20 1.87953 0.00000 0.00001 -0.00000 0.00000 1.87953 A21 1.90030 -0.00000 -0.00000 -0.00001 -0.00001 1.90029 A22 1.90033 -0.00000 -0.00000 -0.00001 -0.00001 1.90031 A23 1.95289 0.00000 0.00000 0.00001 0.00001 1.95290 A24 1.95306 -0.00000 -0.00000 0.00000 -0.00000 1.95306 A25 1.87677 0.00000 0.00000 0.00001 0.00001 1.87678 A26 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A27 1.93788 -0.00000 0.00000 -0.00000 -0.00000 1.93788 A28 1.93787 -0.00000 -0.00000 0.00000 -0.00000 1.93787 A29 1.88989 -0.00000 -0.00000 -0.00000 -0.00000 1.88989 A30 1.88989 -0.00000 -0.00000 0.00000 -0.00000 1.88989 A31 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A32 1.91367 0.00001 -0.00000 0.00006 0.00006 1.91373 A33 1.91329 0.00001 -0.00008 0.00013 0.00005 1.91335 A34 1.95847 -0.00000 0.00001 0.00000 0.00001 1.95848 A35 1.89030 -0.00001 0.00002 -0.00008 -0.00006 1.89023 A36 1.89557 -0.00001 0.00003 -0.00006 -0.00003 1.89555 A37 1.89117 -0.00001 0.00002 -0.00006 -0.00004 1.89113 D1 3.05556 0.00126 -0.00009 0.00010 0.00000 3.05556 D2 0.02549 -0.00126 -0.00000 0.00010 0.00009 0.02559 D3 -0.10032 0.00126 0.00003 -0.00017 -0.00015 -0.10046 D4 -3.13038 -0.00127 0.00011 -0.00017 -0.00006 -3.13044 D5 0.00205 -0.00000 -0.00027 0.00012 -0.00015 0.00190 D6 -3.13704 -0.00000 -0.00025 0.00008 -0.00017 -3.13722 D7 -3.12611 0.00000 -0.00038 0.00037 -0.00001 -3.12612 D8 0.01798 0.00000 -0.00036 0.00033 -0.00003 0.01795 D9 0.41888 -0.00464 0.00000 0.00000 -0.00000 0.41888 D10 2.97978 -0.00295 -0.00004 0.00010 0.00006 2.97984 D11 -2.83237 -0.00214 -0.00008 -0.00001 -0.00008 -2.83245 D12 -0.27146 -0.00045 -0.00012 0.00009 -0.00002 -0.27148 D13 -3.00433 0.00058 -0.00054 -0.00014 -0.00068 -3.00501 D14 -0.93463 0.00057 -0.00054 -0.00018 -0.00072 -0.93535 D15 1.17583 0.00057 -0.00050 -0.00023 -0.00073 1.17509 D16 0.70049 -0.00057 -0.00050 -0.00023 -0.00073 0.69976 D17 2.77020 -0.00058 -0.00051 -0.00027 -0.00077 2.76942 D18 -1.40253 -0.00058 -0.00046 -0.00032 -0.00079 -1.40332 D19 0.58673 -0.00056 -0.00027 0.00021 -0.00006 0.58668 D20 2.65972 -0.00056 -0.00030 0.00023 -0.00007 2.65965 D21 -1.52128 -0.00056 -0.00032 0.00024 -0.00007 -1.52135 D22 -3.10969 0.00056 -0.00030 0.00027 -0.00003 -3.10972 D23 -1.03670 0.00056 -0.00033 0.00029 -0.00004 -1.03674 D24 1.06549 0.00056 -0.00035 0.00031 -0.00005 1.06544 D25 3.13656 0.00000 -0.00007 0.00001 -0.00006 3.13650 D26 -0.00266 -0.00000 -0.00004 -0.00004 -0.00008 -0.00274 D27 3.14032 0.00000 0.00009 0.00019 0.00028 3.14060 D28 -1.02207 0.00000 0.00009 0.00020 0.00029 -1.02178 D29 1.01930 0.00000 0.00009 0.00020 0.00029 1.01959 D30 3.14129 0.00000 -0.00000 0.00001 0.00001 3.14130 D31 -1.05293 -0.00000 -0.00000 0.00001 0.00001 -1.05292 D32 1.05232 -0.00000 -0.00000 0.00001 0.00001 1.05233 D33 1.05359 0.00000 -0.00000 0.00002 0.00001 1.05360 D34 -3.14063 0.00000 -0.00000 0.00002 0.00001 -3.14062 D35 -1.03537 0.00000 -0.00000 0.00002 0.00001 -1.03536 D36 -1.05406 -0.00000 -0.00000 -0.00000 -0.00001 -1.05407 D37 1.03490 -0.00000 -0.00001 -0.00000 -0.00001 1.03489 D38 3.14015 -0.00000 -0.00000 -0.00000 -0.00001 3.14015 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001597 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.708341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4577 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4557 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4584 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0975 -DE/DX = 0.0 ! ! R11 R(8,9) 1.216 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3618 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4415 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.089 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0915 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8831 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.5209 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5912 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0538 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 116.8338 -DE/DX = 0.0002 ! ! A6 A(3,2,23) 114.8365 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.2343 -DE/DX = -0.0003 ! ! A8 A(2,3,19) 117.8185 -DE/DX = -0.0003 ! ! A9 A(4,3,19) 114.6681 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 109.2275 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.4187 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.6646 -DE/DX = 0.0 ! ! A13 A(5,4,6) 107.9687 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.8885 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.587 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6616 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9037 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.4346 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.913 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6893 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8793 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8807 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8923 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9019 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.531 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7637 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0322 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0319 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2827 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2829 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3586 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.6451 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.6235 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.2123 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3061 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.6083 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.356 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.0706 -DE/DX = 0.0013 ! ! D2 D(8,1,2,23) 1.4607 -DE/DX = -0.0013 ! ! D3 D(18,1,2,3) -5.7477 -DE/DX = 0.0013 ! ! D4 D(18,1,2,23) -179.3576 -DE/DX = -0.0013 ! ! D5 D(2,1,8,9) 0.1176 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.7393 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.1127 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.0304 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.9999 -DE/DX = -0.0046 ! ! D10 D(1,2,3,19) 170.7291 -DE/DX = -0.0029 ! ! D11 D(23,2,3,4) -162.2828 -DE/DX = -0.0021 ! ! D12 D(23,2,3,19) -15.5536 -DE/DX = -0.0004 ! ! D13 D(2,3,4,5) -172.1354 -DE/DX = 0.0006 ! ! D14 D(2,3,4,6) -53.5502 -DE/DX = 0.0006 ! ! D15 D(2,3,4,7) 67.3699 -DE/DX = 0.0006 ! ! D16 D(19,3,4,5) 40.1354 -DE/DX = -0.0006 ! ! D17 D(19,3,4,6) 158.7206 -DE/DX = -0.0006 ! ! D18 D(19,3,4,7) -80.3593 -DE/DX = -0.0006 ! ! D19 D(2,3,19,20) 33.6173 -DE/DX = -0.0006 ! ! D20 D(2,3,19,21) 152.3908 -DE/DX = -0.0006 ! ! D21 D(2,3,19,22) -87.1628 -DE/DX = -0.0006 ! ! D22 D(4,3,19,20) -178.1721 -DE/DX = 0.0006 ! ! D23 D(4,3,19,21) -59.3986 -DE/DX = 0.0006 ! ! D24 D(4,3,19,22) 61.0479 -DE/DX = 0.0006 ! ! D25 D(1,8,10,11) 179.7117 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.1523 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.9269 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.5605 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.4018 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9827 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3284 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2938 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3664 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9448 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3226 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3934 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2954 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04006140 RMS(Int)= 0.01568651 Iteration 2 RMS(Cart)= 0.00262135 RMS(Int)= 0.01566000 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.01565999 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.01565999 Iteration 1 RMS(Cart)= 0.02293261 RMS(Int)= 0.00846230 Iteration 2 RMS(Cart)= 0.01247017 RMS(Int)= 0.00944943 Iteration 3 RMS(Cart)= 0.00674133 RMS(Int)= 0.01065926 Iteration 4 RMS(Cart)= 0.00363281 RMS(Int)= 0.01144572 Iteration 5 RMS(Cart)= 0.00195432 RMS(Int)= 0.01189923 Iteration 6 RMS(Cart)= 0.00105040 RMS(Int)= 0.01215065 Iteration 7 RMS(Cart)= 0.00056429 RMS(Int)= 0.01228778 Iteration 8 RMS(Cart)= 0.00030306 RMS(Int)= 0.01236199 Iteration 9 RMS(Cart)= 0.00016274 RMS(Int)= 0.01240201 Iteration 10 RMS(Cart)= 0.00008739 RMS(Int)= 0.01242354 Iteration 11 RMS(Cart)= 0.00004692 RMS(Int)= 0.01243512 Iteration 12 RMS(Cart)= 0.00002519 RMS(Int)= 0.01244134 Iteration 13 RMS(Cart)= 0.00001353 RMS(Int)= 0.01244468 Iteration 14 RMS(Cart)= 0.00000726 RMS(Int)= 0.01244647 Iteration 15 RMS(Cart)= 0.00000390 RMS(Int)= 0.01244743 Iteration 16 RMS(Cart)= 0.00000209 RMS(Int)= 0.01244795 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.01244823 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.01244838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016944 -0.090263 -0.039921 2 6 0 0.046412 -0.008538 1.309596 3 7 0 1.096789 -0.267131 2.138621 4 6 0 2.450626 0.075600 1.726507 5 1 0 3.157197 -0.305920 2.463567 6 1 0 2.684161 -0.385217 0.766380 7 1 0 2.584218 1.161643 1.635089 8 6 0 -1.260708 0.056450 -0.726297 9 8 0 -2.344172 0.252844 -0.209831 10 8 0 -1.103939 -0.058588 -2.074263 11 6 0 -2.305877 0.063199 -2.860732 12 6 0 -1.920271 -0.091208 -4.316941 13 1 0 -2.809616 -0.004558 -4.945664 14 1 0 -1.210802 0.682068 -4.618640 15 1 0 -1.464736 -1.066438 -4.500505 16 1 0 -3.014954 -0.704382 -2.543620 17 1 0 -2.761936 1.035066 -2.660876 18 1 0 0.896428 -0.247015 -0.647637 19 6 0 0.917098 -0.076071 3.573419 20 1 0 -0.099966 -0.345592 3.854163 21 1 0 1.606157 -0.723683 4.118739 22 1 0 1.101925 0.962181 3.880448 23 1 0 -0.916233 0.085553 1.801706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352311 0.000000 3 N 2.437907 1.362880 0.000000 4 C 3.011741 2.441544 1.456083 0.000000 5 H 4.021834 3.331226 2.086236 1.089981 0.000000 6 H 2.801993 2.719318 2.101604 1.090291 1.763660 7 H 3.311166 2.813490 2.123061 1.098040 1.780006 8 C 1.457748 2.420258 3.724278 4.448664 5.461174 9 O 2.391958 2.844622 4.198311 5.174061 6.142014 10 O 2.322913 3.574397 4.757634 5.205649 6.229795 11 C 3.657324 4.788533 6.056466 6.608119 7.637381 12 C 4.695285 5.960923 7.127964 7.460283 8.473610 13 H 5.662429 6.876423 8.094198 8.496731 9.517898 14 H 4.802970 6.099304 7.203230 7.350833 8.379331 15 H 4.800532 6.095901 7.160887 7.443789 8.392792 16 H 3.979706 4.970255 6.246679 6.979607 7.957773 17 H 3.982203 4.973991 6.294493 6.880444 7.943192 18 H 1.080454 2.147129 2.793525 2.855901 3.846315 19 C 3.723803 2.426427 1.458574 2.405368 2.510507 20 H 3.904197 2.570963 2.093194 3.348110 3.541813 21 H 4.496807 3.291735 2.094937 2.659841 2.306479 22 H 4.201680 2.943753 2.131947 2.691558 2.799960 23 H 2.072034 1.085224 2.071269 3.367713 4.145376 6 7 8 9 10 6 H 0.000000 7 H 1.776913 0.000000 8 C 4.240889 4.645540 0.000000 9 O 5.161806 5.340288 1.216225 0.000000 10 O 4.746118 5.371290 1.361919 2.260812 0.000000 11 C 6.185264 6.732905 2.376602 2.657951 1.441534 12 C 6.864939 7.568799 3.653704 4.143237 2.386853 13 H 7.934351 8.588351 4.495098 4.765607 3.340240 14 H 6.731142 7.330845 3.942617 4.572347 2.652140 15 H 6.739250 7.681399 3.942988 4.574253 2.651903 16 H 6.598323 7.231485 2.637974 2.610134 2.071068 17 H 6.589632 6.859497 2.637039 2.606534 2.071026 18 H 2.283535 3.169194 2.179796 3.308024 2.464190 19 C 3.331299 2.840484 4.821613 5.005702 5.998434 20 H 4.157804 3.794850 4.742317 4.680880 6.019681 21 H 3.537649 3.267962 5.683475 5.940978 6.792660 22 H 3.743845 2.697891 5.255899 5.395288 6.431670 23 H 3.775759 3.665909 2.551531 2.472505 3.883187 11 12 13 14 15 11 C 0.000000 12 C 1.514292 0.000000 13 H 2.145993 1.092582 0.000000 14 H 2.161580 1.091936 1.770482 0.000000 15 H 2.161586 1.091916 1.770439 1.770794 0.000000 16 H 1.092031 2.172322 2.510326 3.079434 2.522629 17 H 1.091997 2.172428 2.510647 2.522591 3.079493 18 H 3.904968 4.628375 5.680368 4.590477 4.592510 19 C 7.197587 8.385027 9.298833 8.497798 8.475979 20 H 7.079757 8.375271 9.213873 8.606883 8.496040 21 H 8.039664 9.164956 10.108392 9.287259 9.156377 22 H 7.606891 8.800028 9.702319 8.812586 8.996856 23 H 4.865176 6.202998 7.008568 6.454723 6.430071 16 17 18 19 20 16 H 0.000000 17 H 1.761660 0.000000 18 H 4.370680 4.368122 0.000000 19 C 7.298902 7.323685 4.224567 0.000000 20 H 7.039709 7.172031 4.611802 1.088980 0.000000 21 H 8.108148 8.254491 4.842444 1.091594 1.767429 22 H 7.809915 7.597609 4.691262 1.098360 1.776374 23 H 4.889835 4.921670 3.065228 2.554641 2.250501 21 22 23 21 H 0.000000 22 H 1.775717 0.000000 23 H 3.519368 3.026980 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9948738 0.4763645 0.4316886 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.2906348752 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.002583 0.019889 -0.015634 Rot= 0.999970 0.003810 -0.000328 0.006666 Ang= 0.88 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) = -479.920191712 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002364851 0.008345394 -0.000009510 2 6 -0.005599819 -0.019674501 -0.002518839 3 7 0.007764880 0.013176116 0.009698467 4 6 0.001515930 -0.005469981 -0.008732717 5 1 -0.000170439 -0.000147486 -0.000575338 6 1 0.000667547 0.000614725 -0.000022963 7 1 -0.000156312 -0.000349712 0.000335396 8 6 -0.000384623 0.001411327 -0.000402825 9 8 0.000470993 -0.000359876 -0.000142001 10 8 -0.000021919 -0.000151753 0.000393935 11 6 -0.000144112 -0.000152454 -0.000105278 12 6 0.000073661 -0.000007329 0.000028896 13 1 0.000016802 0.000004016 0.000006457 14 1 -0.000093205 -0.000101746 0.000048374 15 1 -0.000057703 0.000122543 0.000036744 16 1 0.000083489 0.000107505 -0.000061450 17 1 0.000085923 -0.000112237 -0.000000509 18 1 0.000298481 0.000024656 0.000019178 19 6 -0.006457405 0.000431262 0.000592675 20 1 -0.000279628 0.000044232 0.000639245 21 1 -0.000292407 -0.000034934 -0.000590476 22 1 0.000094736 0.000044550 0.000149167 23 1 0.000220278 0.002235683 0.001213373 ------------------------------------------------------------------- Cartesian Forces: Max 0.019674501 RMS 0.003789256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011597964 RMS 0.001973932 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00162 0.00204 0.00576 0.00791 0.00995 Eigenvalues --- 0.01214 0.02062 0.02162 0.02622 0.02684 Eigenvalues --- 0.05361 0.05661 0.05702 0.05807 0.07222 Eigenvalues --- 0.07313 0.07382 0.07525 0.07715 0.11279 Eigenvalues --- 0.13629 0.15004 0.15760 0.15974 0.15998 Eigenvalues --- 0.16000 0.16006 0.16034 0.16072 0.16232 Eigenvalues --- 0.16527 0.17215 0.21142 0.21885 0.21979 Eigenvalues --- 0.22496 0.23929 0.25027 0.25105 0.25981 Eigenvalues --- 0.30924 0.34166 0.34259 0.34299 0.34379 Eigenvalues --- 0.34515 0.34589 0.34597 0.34613 0.34614 Eigenvalues --- 0.35048 0.35215 0.35476 0.36059 0.36918 Eigenvalues --- 0.37113 0.39221 0.40034 0.49956 0.53216 Eigenvalues --- 0.56739 0.962931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26096603D-03 EMin= 1.61925649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03581912 RMS(Int)= 0.00080677 Iteration 2 RMS(Cart)= 0.00126354 RMS(Int)= 0.00018605 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00018604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018604 Iteration 1 RMS(Cart)= 0.00010559 RMS(Int)= 0.00003822 Iteration 2 RMS(Cart)= 0.00005676 RMS(Int)= 0.00004270 Iteration 3 RMS(Cart)= 0.00003051 RMS(Int)= 0.00004816 Iteration 4 RMS(Cart)= 0.00001640 RMS(Int)= 0.00005169 Iteration 5 RMS(Cart)= 0.00000882 RMS(Int)= 0.00005373 Iteration 6 RMS(Cart)= 0.00000474 RMS(Int)= 0.00005486 Iteration 7 RMS(Cart)= 0.00000255 RMS(Int)= 0.00005548 Iteration 8 RMS(Cart)= 0.00000137 RMS(Int)= 0.00005581 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00005599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55550 -0.00042 0.00000 -0.00317 -0.00317 2.55233 R2 2.75475 0.00015 0.00000 0.00222 0.00222 2.75696 R3 2.04176 0.00023 0.00000 0.00046 0.00046 2.04223 R4 2.57547 0.00140 0.00000 0.01120 0.01120 2.58668 R5 2.05078 0.00055 0.00000 0.00082 0.00082 2.05160 R6 2.75160 0.00301 0.00000 0.00662 0.00662 2.75822 R7 2.75631 0.00170 0.00000 0.00624 0.00624 2.76255 R8 2.05977 -0.00045 0.00000 0.00015 0.00015 2.05992 R9 2.06035 -0.00010 0.00000 -0.00280 -0.00280 2.05755 R10 2.07500 -0.00039 0.00000 -0.00130 -0.00130 2.07370 R11 2.29833 -0.00054 0.00000 -0.00123 -0.00123 2.29710 R12 2.57365 -0.00033 0.00000 -0.00137 -0.00137 2.57228 R13 2.72410 0.00004 0.00000 0.00024 0.00024 2.72434 R14 2.86160 -0.00013 0.00000 -0.00052 -0.00052 2.86107 R15 2.06364 -0.00015 0.00000 -0.00035 -0.00035 2.06329 R16 2.06357 -0.00014 0.00000 -0.00051 -0.00051 2.06307 R17 2.06468 -0.00002 0.00000 -0.00010 -0.00010 2.06458 R18 2.06346 -0.00015 0.00000 -0.00043 -0.00043 2.06303 R19 2.06342 -0.00014 0.00000 -0.00042 -0.00042 2.06300 R20 2.05787 0.00041 0.00000 -0.00056 -0.00056 2.05731 R21 2.06281 -0.00046 0.00000 -0.00094 -0.00094 2.06187 R22 2.07560 0.00010 0.00000 0.00025 0.00025 2.07585 A1 2.07475 0.00024 0.00000 0.00135 0.00135 2.07610 A2 2.15595 -0.00031 0.00000 0.00014 0.00014 2.15610 A3 2.05240 0.00006 0.00000 -0.00152 -0.00152 2.05087 A4 2.22984 0.00062 0.00000 0.00608 0.00545 2.23529 A5 2.02466 0.00162 0.00000 0.00824 0.00760 2.03225 A6 2.00895 -0.00118 0.00000 -0.00223 -0.00286 2.00608 A7 2.09412 -0.00431 0.00000 -0.02291 -0.02290 2.07122 A8 2.06982 -0.00621 0.00000 -0.03595 -0.03590 2.03392 A9 1.94135 0.01160 0.00000 0.03565 0.03486 1.97620 A10 1.90598 0.00003 0.00000 -0.00051 -0.00051 1.90548 A11 1.92720 0.00132 0.00000 0.00357 0.00358 1.93078 A12 1.94926 -0.00055 0.00000 -0.00456 -0.00456 1.94470 A13 1.88462 -0.00052 0.00000 -0.00210 -0.00210 1.88252 A14 1.90036 0.00006 0.00000 0.00089 0.00088 1.90124 A15 1.89511 -0.00036 0.00000 0.00275 0.00275 1.89787 A16 2.21067 -0.00008 0.00000 -0.00036 -0.00036 2.21030 A17 1.93546 -0.00001 0.00000 -0.00063 -0.00064 1.93482 A18 2.13706 0.00009 0.00000 0.00098 0.00098 2.13803 A19 2.02292 0.00003 0.00000 0.00002 0.00002 2.02294 A20 1.87939 0.00004 0.00000 0.00005 0.00005 1.87944 A21 1.90031 0.00001 0.00000 -0.00035 -0.00035 1.89996 A22 1.90029 -0.00005 0.00000 -0.00032 -0.00032 1.89997 A23 1.95295 -0.00003 0.00000 0.00004 0.00004 1.95299 A24 1.95314 0.00001 0.00000 0.00036 0.00036 1.95350 A25 1.87679 0.00001 0.00000 0.00019 0.00019 1.87698 A26 1.91560 0.00001 0.00000 -0.00018 -0.00018 1.91542 A27 1.93793 -0.00001 0.00000 0.00002 0.00002 1.93795 A28 1.93796 -0.00002 0.00000 0.00000 0.00000 1.93796 A29 1.88990 0.00000 0.00000 0.00002 0.00002 1.88992 A30 1.88986 0.00001 0.00000 0.00006 0.00006 1.88992 A31 1.89123 0.00001 0.00000 0.00009 0.00009 1.89132 A32 1.91372 0.00092 0.00000 0.00098 0.00098 1.91470 A33 1.91340 -0.00083 0.00000 -0.00499 -0.00499 1.90841 A34 1.95851 0.00017 0.00000 0.00173 0.00173 1.96023 A35 1.89013 -0.00014 0.00000 -0.00096 -0.00097 1.88916 A36 1.89553 -0.00031 0.00000 0.00304 0.00303 1.89855 A37 1.89119 0.00019 0.00000 0.00017 0.00017 1.89136 D1 2.99923 0.00332 0.00000 0.04329 0.04326 3.04249 D2 0.08192 -0.00253 0.00000 -0.02422 -0.02418 0.05774 D3 -0.15680 0.00306 0.00000 0.04088 0.04084 -0.11595 D4 -3.07411 -0.00279 0.00000 -0.02663 -0.02660 -3.10071 D5 0.00190 -0.00032 0.00000 0.00269 0.00269 0.00460 D6 -3.13722 0.00021 0.00000 0.00795 0.00795 -3.12926 D7 -3.12611 -0.00007 0.00000 0.00495 0.00495 -3.12116 D8 0.01795 0.00046 0.00000 0.01021 0.01021 0.02816 D9 0.62832 -0.00966 0.00000 0.00000 -0.00000 0.62832 D10 3.11095 -0.00372 0.00000 -0.02527 -0.02431 3.08664 D11 -2.73585 -0.00355 0.00000 0.06812 0.06771 -2.66814 D12 -0.25323 0.00239 0.00000 0.04285 0.04341 -0.20982 D13 -3.03091 0.00009 0.00000 0.03302 0.03277 -2.99814 D14 -0.96117 0.00026 0.00000 0.03229 0.03203 -0.92915 D15 1.14942 0.00034 0.00000 0.03516 0.03490 1.18432 D16 0.72546 0.00023 0.00000 0.07967 0.07994 0.80540 D17 2.79519 0.00041 0.00000 0.07894 0.07920 2.87439 D18 -1.37739 0.00049 0.00000 0.08181 0.08207 -1.29532 D19 0.61178 -0.00019 0.00000 0.03960 0.03982 0.65160 D20 2.68466 -0.00032 0.00000 0.03601 0.03622 2.72088 D21 -1.49622 -0.00054 0.00000 0.03395 0.03416 -1.46207 D22 -3.13506 0.00028 0.00000 -0.00170 -0.00191 -3.13697 D23 -1.06219 0.00016 0.00000 -0.00529 -0.00551 -1.06769 D24 1.04012 -0.00006 0.00000 -0.00736 -0.00757 1.03255 D25 3.13650 -0.00037 0.00000 -0.00608 -0.00608 3.13042 D26 -0.00274 0.00013 0.00000 -0.00108 -0.00108 -0.00382 D27 3.14060 0.00000 0.00000 -0.00501 -0.00501 3.13559 D28 -1.02179 0.00001 0.00000 -0.00514 -0.00514 -1.02693 D29 1.01959 -0.00001 0.00000 -0.00529 -0.00529 1.01431 D30 3.14130 0.00002 0.00000 -0.00026 -0.00026 3.14104 D31 -1.05296 0.00002 0.00000 -0.00034 -0.00034 -1.05331 D32 1.05241 0.00002 0.00000 -0.00022 -0.00022 1.05219 D33 1.05364 -0.00001 0.00000 0.00012 0.00012 1.05376 D34 -3.14062 -0.00001 0.00000 0.00004 0.00004 -3.14058 D35 -1.03525 -0.00001 0.00000 0.00016 0.00016 -1.03508 D36 -1.05415 -0.00001 0.00000 -0.00041 -0.00041 -1.05456 D37 1.03478 -0.00000 0.00000 -0.00049 -0.00049 1.03428 D38 3.14015 -0.00001 0.00000 -0.00037 -0.00037 3.13978 Item Value Threshold Converged? Maximum Force 0.008775 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.141500 0.001800 NO RMS Displacement 0.036132 0.001200 NO Predicted change in Energy=-6.509097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024099 -0.129954 -0.034738 2 6 0 0.058365 -0.054739 1.313366 3 7 0 1.117517 -0.297824 2.145680 4 6 0 2.455833 0.084118 1.705881 5 1 0 3.189581 -0.306910 2.410827 6 1 0 2.673699 -0.340478 0.727229 7 1 0 2.562946 1.174736 1.648783 8 6 0 -1.251069 0.051260 -0.719986 9 8 0 -2.327715 0.274871 -0.201862 10 8 0 -1.099231 -0.072307 -2.067027 11 6 0 -2.299513 0.073499 -2.852168 12 6 0 -1.918798 -0.087899 -4.308619 13 1 0 -2.807104 0.016297 -4.936058 14 1 0 -1.194960 0.671381 -4.610917 15 1 0 -1.482713 -1.071579 -4.492993 16 1 0 -3.022828 -0.680143 -2.534417 17 1 0 -2.735855 1.053822 -2.651064 18 1 0 0.898591 -0.303876 -0.645416 19 6 0 0.892679 -0.070691 3.572193 20 1 0 -0.117229 -0.378233 3.838147 21 1 0 1.596178 -0.672783 4.149312 22 1 0 1.027046 0.982759 3.853039 23 1 0 -0.894771 0.084675 1.814115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350636 0.000000 3 N 2.444988 1.368810 0.000000 4 C 2.998151 2.433351 1.459586 0.000000 5 H 4.004045 3.327540 2.088979 1.090063 0.000000 6 H 2.765013 2.695399 2.106069 1.088811 1.761182 7 H 3.313941 2.810167 2.122405 1.097352 1.780072 8 C 1.458923 2.420821 3.734180 4.430241 5.445149 9 O 2.392247 2.845688 4.208154 5.153465 6.132305 10 O 2.322798 3.573149 4.765682 5.186307 6.204846 11 C 3.657660 4.788289 6.065679 6.587051 7.614065 12 C 4.694962 5.959613 7.135913 7.439166 8.443604 13 H 5.662158 6.875409 8.102612 8.474577 9.489015 14 H 4.803088 6.098787 7.206838 7.319502 8.335835 15 H 4.799289 6.092839 7.171602 7.434637 8.371247 16 H 3.979305 4.968936 6.260347 6.969932 7.949136 17 H 3.982943 4.975267 6.299538 6.846672 7.911076 18 H 1.080699 2.145897 2.799675 2.846778 3.819590 19 C 3.710512 2.408035 1.461876 2.439372 2.584634 20 H 3.883408 2.551470 2.096547 3.373569 3.602405 21 H 4.502485 3.284727 2.093860 2.698566 2.386446 22 H 4.166395 2.909413 2.136153 2.731167 2.901685 23 H 2.075728 1.085659 2.074981 3.352352 4.146244 6 7 8 9 10 6 H 0.000000 7 H 1.776908 0.000000 8 C 4.201392 4.628172 0.000000 9 O 5.124062 5.305961 1.215575 0.000000 10 O 4.702635 5.364131 1.361192 2.260209 0.000000 11 C 6.141360 6.716755 2.376117 2.658095 1.441660 12 C 6.820160 7.561145 3.652878 4.142978 2.386770 13 H 7.889189 8.575520 4.494188 4.765426 3.340063 14 H 6.669796 7.318407 3.940437 4.569477 2.652096 15 H 6.712748 7.689909 3.943350 4.576108 2.651587 16 H 6.572985 7.220846 2.639364 2.614584 2.070783 17 H 6.528416 6.824998 2.634157 2.602294 2.070702 18 H 2.244216 3.196830 2.180073 3.307679 2.462903 19 C 3.367290 2.835558 4.799305 4.973313 5.980678 20 H 4.179536 3.793200 4.716633 4.651286 5.994080 21 H 3.603073 3.255858 5.686925 5.935292 6.802107 22 H 3.772680 2.693434 5.193270 5.310155 6.378197 23 H 3.754472 3.629240 2.559244 2.480658 3.889692 11 12 13 14 15 11 C 0.000000 12 C 1.514015 0.000000 13 H 2.145581 1.092531 0.000000 14 H 2.161180 1.091710 1.770270 0.000000 15 H 2.161174 1.091691 1.770252 1.770485 0.000000 16 H 1.091845 2.171963 2.509869 3.078890 2.522141 17 H 1.091728 2.172233 2.510524 2.522230 3.079025 18 H 3.903849 4.626379 5.678405 4.589039 4.589534 19 C 7.175186 8.367311 9.278270 8.477747 8.467083 20 H 7.051719 8.348637 9.185736 8.581950 8.470724 21 H 8.046991 9.177894 10.119667 9.291869 9.183030 22 H 7.540063 8.742823 9.637581 8.756301 8.954074 23 H 4.873153 6.210176 7.016161 6.458744 6.439116 16 17 18 19 20 16 H 0.000000 17 H 1.761418 0.000000 18 H 4.368916 4.367512 0.000000 19 C 7.279651 7.291071 4.224055 0.000000 20 H 7.010223 7.142677 4.597799 1.088681 0.000000 21 H 8.124500 8.245774 4.859232 1.091097 1.766167 22 H 7.743792 7.514508 4.680601 1.098492 1.778170 23 H 4.901357 4.926120 3.068617 2.511962 2.217107 21 22 23 21 H 0.000000 22 H 1.775531 0.000000 23 H 3.497387 2.942303 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9602467 0.4782906 0.4332206 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3680258133 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.54D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.008889 -0.013349 0.004498 Rot= 0.999998 0.000212 -0.000222 0.001731 Ang= 0.20 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 Symmetry not 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) = -479.920825182 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107390 0.007152301 -0.000304934 2 6 -0.003329732 -0.014572106 -0.001018295 3 7 0.000232552 0.013031576 0.003958027 4 6 0.000489311 -0.005649842 -0.002202915 5 1 0.000107532 -0.000005889 -0.000025312 6 1 -0.000096229 0.000096935 -0.000117549 7 1 0.000120616 0.000061213 0.000008365 8 6 0.000002172 -0.000106639 -0.000063076 9 8 0.000005186 0.000051336 0.000014139 10 8 0.000049225 0.000035319 0.000125818 11 6 -0.000046736 -0.000016229 -0.000084715 12 6 -0.000026460 0.000000332 -0.000002088 13 1 -0.000001385 -0.000000274 -0.000022678 14 1 -0.000004663 -0.000000802 0.000005396 15 1 -0.000001771 -0.000001360 0.000001750 16 1 0.000012016 0.000017996 -0.000001944 17 1 -0.000007051 0.000008091 -0.000010401 18 1 0.000065835 -0.000071702 0.000096310 19 6 0.000319715 -0.000253651 -0.000586144 20 1 -0.000055481 -0.000045398 0.000035721 21 1 0.000036754 0.000013939 0.000141701 22 1 -0.000024422 0.000045288 -0.000000869 23 1 0.000045627 0.000209565 0.000053694 ------------------------------------------------------------------- Cartesian Forces: Max 0.014572106 RMS 0.002701142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006746537 RMS 0.001013592 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.33D-04 DEPred=-6.51D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.0337D+00 6.1872D-01 Trust test= 9.73D-01 RLast= 2.06D-01 DXMaxT set to 6.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00204 0.00576 0.00797 0.01004 Eigenvalues --- 0.01214 0.02043 0.02162 0.02608 0.02639 Eigenvalues --- 0.05361 0.05661 0.05700 0.05809 0.07224 Eigenvalues --- 0.07309 0.07381 0.07550 0.07730 0.11281 Eigenvalues --- 0.13630 0.15109 0.15786 0.15970 0.15999 Eigenvalues --- 0.16000 0.16006 0.16045 0.16066 0.16255 Eigenvalues --- 0.16518 0.17222 0.20962 0.21891 0.21962 Eigenvalues --- 0.22346 0.24023 0.25023 0.25076 0.26027 Eigenvalues --- 0.30924 0.34174 0.34261 0.34306 0.34383 Eigenvalues --- 0.34515 0.34589 0.34597 0.34613 0.34614 Eigenvalues --- 0.35052 0.35210 0.35464 0.36056 0.36928 Eigenvalues --- 0.37358 0.39228 0.39992 0.49970 0.53223 Eigenvalues --- 0.56734 0.962951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.21035992D-05 EMin= 1.63209196D-03 Quartic linear search produced a step of 0.02753. Iteration 1 RMS(Cart)= 0.01672635 RMS(Int)= 0.00034144 Iteration 2 RMS(Cart)= 0.00035355 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000653 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55233 -0.00020 -0.00009 -0.00000 -0.00009 2.55224 R2 2.75696 0.00004 0.00006 -0.00038 -0.00032 2.75665 R3 2.04223 0.00001 0.00001 -0.00004 -0.00003 2.04220 R4 2.58668 0.00032 0.00031 0.00013 0.00044 2.58712 R5 2.05160 0.00001 0.00002 0.00019 0.00022 2.05181 R6 2.75822 -0.00016 0.00018 -0.00133 -0.00115 2.75707 R7 2.76255 -0.00048 0.00017 -0.00168 -0.00151 2.76104 R8 2.05992 0.00006 0.00000 0.00052 0.00052 2.06044 R9 2.05755 0.00005 -0.00008 -0.00052 -0.00059 2.05696 R10 2.07370 0.00007 -0.00004 0.00054 0.00050 2.07420 R11 2.29710 0.00001 -0.00003 0.00015 0.00011 2.29722 R12 2.57228 -0.00002 -0.00004 0.00042 0.00039 2.57267 R13 2.72434 0.00013 0.00001 0.00019 0.00020 2.72454 R14 2.86107 0.00001 -0.00001 0.00012 0.00010 2.86118 R15 2.06329 -0.00002 -0.00001 -0.00002 -0.00003 2.06325 R16 2.06307 0.00001 -0.00001 0.00004 0.00002 2.06309 R17 2.06458 0.00001 -0.00000 0.00004 0.00004 2.06463 R18 2.06303 -0.00001 -0.00001 0.00000 -0.00001 2.06302 R19 2.06300 0.00000 -0.00001 0.00002 0.00000 2.06300 R20 2.05731 0.00007 -0.00002 0.00024 0.00022 2.05753 R21 2.06187 0.00009 -0.00003 0.00021 0.00018 2.06206 R22 2.07585 0.00004 0.00001 0.00018 0.00019 2.07604 A1 2.07610 0.00010 0.00004 0.00004 0.00007 2.07617 A2 2.15610 -0.00017 0.00000 -0.00053 -0.00053 2.15557 A3 2.05087 0.00007 -0.00004 0.00049 0.00045 2.05133 A4 2.23529 -0.00030 0.00015 0.00029 0.00042 2.23571 A5 2.03225 0.00070 0.00021 -0.00030 -0.00011 2.03214 A6 2.00608 0.00006 -0.00008 0.00055 0.00045 2.00653 A7 2.07122 -0.00056 -0.00063 0.00375 0.00311 2.07433 A8 2.03392 -0.00015 -0.00099 0.00227 0.00127 2.03520 A9 1.97620 0.00196 0.00096 -0.00164 -0.00071 1.97549 A10 1.90548 0.00014 -0.00001 0.00118 0.00117 1.90665 A11 1.93078 -0.00013 0.00010 -0.00148 -0.00138 1.92940 A12 1.94470 0.00013 -0.00013 0.00139 0.00126 1.94596 A13 1.88252 0.00002 -0.00006 0.00035 0.00029 1.88280 A14 1.90124 -0.00010 0.00002 -0.00088 -0.00086 1.90038 A15 1.89787 -0.00007 0.00008 -0.00059 -0.00051 1.89736 A16 2.21030 -0.00002 -0.00001 0.00002 0.00001 2.21031 A17 1.93482 0.00002 -0.00002 0.00016 0.00014 1.93496 A18 2.13803 0.00001 0.00003 -0.00017 -0.00014 2.13789 A19 2.02294 0.00008 0.00000 0.00054 0.00054 2.02348 A20 1.87944 0.00004 0.00000 0.00031 0.00031 1.87974 A21 1.89996 -0.00002 -0.00001 0.00003 0.00002 1.89997 A22 1.89997 -0.00001 -0.00001 0.00020 0.00019 1.90016 A23 1.95299 -0.00001 0.00000 -0.00024 -0.00024 1.95275 A24 1.95350 -0.00001 0.00001 -0.00012 -0.00011 1.95340 A25 1.87698 0.00000 0.00001 -0.00016 -0.00016 1.87683 A26 1.91542 0.00003 -0.00000 0.00026 0.00025 1.91567 A27 1.93795 -0.00001 0.00000 -0.00010 -0.00010 1.93785 A28 1.93796 -0.00001 0.00000 -0.00006 -0.00006 1.93790 A29 1.88992 -0.00001 0.00000 -0.00003 -0.00003 1.88989 A30 1.88992 -0.00001 0.00000 -0.00004 -0.00004 1.88987 A31 1.89132 0.00001 0.00000 -0.00003 -0.00002 1.89130 A32 1.91470 -0.00001 0.00003 0.00003 0.00006 1.91476 A33 1.90841 0.00017 -0.00014 0.00059 0.00045 1.90886 A34 1.96023 -0.00005 0.00005 -0.00039 -0.00034 1.95989 A35 1.88916 -0.00006 -0.00003 0.00020 0.00018 1.88934 A36 1.89855 -0.00001 0.00008 -0.00006 0.00003 1.89858 A37 1.89136 -0.00006 0.00000 -0.00037 -0.00036 1.89100 D1 3.04249 0.00192 0.00119 0.00207 0.00326 3.04575 D2 0.05774 -0.00185 -0.00067 -0.00239 -0.00305 0.05469 D3 -0.11595 0.00194 0.00112 0.00177 0.00289 -0.11307 D4 -3.10071 -0.00182 -0.00073 -0.00269 -0.00342 -3.10413 D5 0.00460 0.00005 0.00007 0.00472 0.00479 0.00939 D6 -3.12926 0.00000 0.00022 0.00377 0.00399 -3.12528 D7 -3.12116 0.00003 0.00014 0.00501 0.00515 -3.11601 D8 0.02816 -0.00002 0.00028 0.00406 0.00434 0.03251 D9 0.62832 -0.00675 -0.00000 0.00000 0.00000 0.62832 D10 3.08664 -0.00415 -0.00067 0.00580 0.00516 3.09180 D11 -2.66814 -0.00298 0.00186 0.00434 0.00619 -2.66195 D12 -0.20982 -0.00038 0.00119 0.01014 0.01135 -0.19847 D13 -2.99814 0.00096 0.00090 0.04571 0.04660 -2.95154 D14 -0.92915 0.00101 0.00088 0.04597 0.04685 -0.88230 D15 1.18432 0.00092 0.00096 0.04515 0.04610 1.23043 D16 0.80540 -0.00081 0.00220 0.03873 0.04094 0.84634 D17 2.87439 -0.00076 0.00218 0.03900 0.04118 2.91557 D18 -1.29532 -0.00085 0.00226 0.03817 0.04044 -1.25489 D19 0.65160 -0.00076 0.00110 0.00393 0.00503 0.65663 D20 2.72088 -0.00074 0.00100 0.00455 0.00555 2.72643 D21 -1.46207 -0.00072 0.00094 0.00423 0.00518 -1.45688 D22 -3.13697 0.00078 -0.00005 0.01139 0.01132 -3.12565 D23 -1.06769 0.00080 -0.00015 0.01200 0.01184 -1.05585 D24 1.03255 0.00082 -0.00021 0.01169 0.01148 1.04402 D25 3.13042 0.00003 -0.00017 0.00152 0.00136 3.13178 D26 -0.00382 -0.00002 -0.00003 0.00062 0.00059 -0.00323 D27 3.13559 0.00002 -0.00014 -0.00043 -0.00057 3.13502 D28 -1.02693 0.00002 -0.00014 -0.00052 -0.00067 -1.02760 D29 1.01431 0.00001 -0.00015 -0.00059 -0.00074 1.01357 D30 3.14104 -0.00000 -0.00001 0.00001 0.00001 3.14104 D31 -1.05331 -0.00000 -0.00001 0.00008 0.00007 -1.05324 D32 1.05219 -0.00001 -0.00001 -0.00006 -0.00007 1.05213 D33 1.05376 -0.00000 0.00000 -0.00007 -0.00007 1.05369 D34 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D35 -1.03508 -0.00001 0.00000 -0.00015 -0.00014 -1.03522 D36 -1.05456 0.00001 -0.00001 0.00039 0.00038 -1.05418 D37 1.03428 0.00001 -0.00001 0.00046 0.00044 1.03473 D38 3.13978 0.00001 -0.00001 0.00032 0.00031 3.14009 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.090785 0.001800 NO RMS Displacement 0.016734 0.001200 NO Predicted change in Energy=-1.333091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023897 -0.128707 -0.035529 2 6 0 0.058347 -0.052701 1.312480 3 7 0 1.117841 -0.293870 2.145302 4 6 0 2.456902 0.087822 1.709588 5 1 0 3.192415 -0.342454 2.389824 6 1 0 2.658505 -0.298043 0.711945 7 1 0 2.580089 1.178432 1.696825 8 6 0 -1.250739 0.054528 -0.720872 9 8 0 -2.326201 0.285179 -0.203234 10 8 0 -1.100162 -0.075172 -2.067684 11 6 0 -2.299723 0.073630 -2.853559 12 6 0 -1.920054 -0.094754 -4.309548 13 1 0 -2.807824 0.011502 -4.937437 14 1 0 -1.192552 0.659927 -4.614529 15 1 0 -1.488725 -1.081175 -4.490448 16 1 0 -3.026669 -0.675416 -2.533297 17 1 0 -2.731606 1.056662 -2.656023 18 1 0 0.898394 -0.304421 -0.645659 19 6 0 0.892305 -0.073117 3.571888 20 1 0 -0.114579 -0.390776 3.837899 21 1 0 1.602069 -0.669840 4.147093 22 1 0 1.017124 0.980910 3.855350 23 1 0 -0.894309 0.091855 1.812933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350590 0.000000 3 N 2.445407 1.369044 0.000000 4 C 3.001972 2.435263 1.458979 0.000000 5 H 3.995940 3.326712 2.089500 1.090339 0.000000 6 H 2.743821 2.679861 2.104323 1.088497 1.761337 7 H 3.353175 2.832418 2.122964 1.097619 1.779968 8 C 1.458755 2.420687 3.734502 4.433379 5.438349 9 O 2.392150 2.845632 4.208603 5.155183 6.129681 10 O 2.322935 3.573255 4.766195 5.191055 6.194113 11 C 3.658065 4.788772 6.066581 6.591509 7.604589 12 C 4.695459 5.960120 7.136774 7.444533 8.430912 13 H 5.662773 6.876083 8.103659 8.479747 9.477179 14 H 4.803013 6.099346 7.207146 7.323952 8.324282 15 H 4.800159 6.093043 7.172672 7.441437 8.354456 16 H 3.980412 4.969416 6.261934 6.975252 7.938828 17 H 3.983075 4.976298 6.300389 6.849659 7.906461 18 H 1.080684 2.145541 2.799595 2.851314 3.805015 19 C 3.710887 2.408491 1.461077 2.437628 2.600063 20 H 3.884753 2.553809 2.095981 3.372133 3.610466 21 H 4.503086 3.286179 2.093561 2.691881 2.392567 22 H 4.166136 2.907540 2.135292 2.734019 2.937848 23 H 2.075707 1.085773 2.075572 3.352806 4.150029 6 7 8 9 10 6 H 0.000000 7 H 1.776546 0.000000 8 C 4.178452 4.667297 0.000000 9 O 5.101470 5.336647 1.215634 0.000000 10 O 4.680127 5.411774 1.361396 2.260354 0.000000 11 C 6.118414 6.763072 2.376781 2.658886 1.441766 12 C 6.798524 7.612411 3.653610 4.143805 2.387166 13 H 7.867153 8.625820 4.495085 4.766502 3.340525 14 H 6.642265 7.371218 3.940871 4.570024 2.652419 15 H 6.699083 7.742314 3.944131 4.576953 2.651945 16 H 6.557073 7.264049 2.640384 2.615834 2.070874 17 H 6.498595 6.868495 2.634777 2.603021 2.070942 18 H 2.222864 3.242558 2.180200 3.307775 2.463521 19 C 3.368877 2.816178 4.799659 4.973802 5.981196 20 H 4.179735 3.782572 4.719274 4.656065 5.995573 21 H 3.613105 3.221250 5.688612 5.938747 6.802877 22 H 3.769728 2.672285 5.190683 5.304146 6.378129 23 H 3.739877 3.642193 2.559024 2.480447 3.889661 11 12 13 14 15 11 C 0.000000 12 C 1.514069 0.000000 13 H 2.145828 1.092553 0.000000 14 H 2.161155 1.091704 1.770263 0.000000 15 H 2.161180 1.091693 1.770244 1.770466 0.000000 16 H 1.091827 2.171827 2.509909 3.078742 2.521974 17 H 1.091740 2.172216 2.510581 2.522267 3.078996 18 H 3.904574 4.627277 5.679368 4.588459 4.591742 19 C 7.176137 8.368206 9.279372 8.479470 8.466803 20 H 7.054512 8.350345 9.188141 8.585427 8.469138 21 H 8.048967 9.178827 10.121269 9.292159 9.183101 22 H 7.538838 8.743547 9.637587 8.759255 8.954542 23 H 4.873568 6.210616 7.016801 6.459406 6.439095 16 17 18 19 20 16 H 0.000000 17 H 1.761311 0.000000 18 H 4.371147 4.367037 0.000000 19 C 7.279725 7.293560 4.223889 0.000000 20 H 7.010950 7.149471 4.597376 1.088799 0.000000 21 H 8.127291 8.248876 4.857897 1.091194 1.766454 22 H 7.740186 7.513767 4.682441 1.098592 1.778364 23 H 4.901568 4.927279 3.068467 2.512594 2.222926 21 22 23 21 H 0.000000 22 H 1.775458 0.000000 23 H 3.501484 2.935210 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9619394 0.4779601 0.4330318 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3174535385 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.55D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000081 0.001365 -0.000568 Rot= 1.000000 0.000528 0.000024 0.000595 Ang= 0.09 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 Symmetry not 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) = -479.920841752 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002079106 0.006990555 -0.000290637 2 6 -0.003025370 -0.013806897 -0.000858579 3 7 0.000093194 0.012648562 0.003683643 4 6 0.000659135 -0.005667191 -0.002418594 5 1 0.000065957 0.000067188 0.000013117 6 1 0.000050382 0.000081252 -0.000049207 7 1 -0.000065289 0.000006096 0.000033934 8 6 -0.000156325 0.000005297 -0.000205830 9 8 0.000057572 -0.000032717 -0.000011105 10 8 0.000082891 0.000054171 0.000130082 11 6 -0.000085618 -0.000028761 -0.000015813 12 6 0.000032312 -0.000003346 0.000033995 13 1 -0.000002054 0.000002829 0.000013780 14 1 0.000000668 0.000001537 -0.000004457 15 1 0.000000317 -0.000000635 -0.000001428 16 1 0.000011297 0.000003689 0.000018200 17 1 0.000022665 0.000013021 0.000008257 18 1 -0.000018673 -0.000156077 0.000015491 19 6 0.000081222 -0.000147758 -0.000361779 20 1 0.000008518 -0.000022050 0.000070401 21 1 -0.000005809 0.000002956 0.000082560 22 1 0.000014339 0.000023985 0.000031825 23 1 0.000099563 -0.000035706 0.000082145 ------------------------------------------------------------------- Cartesian Forces: Max 0.013806897 RMS 0.002599089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006573673 RMS 0.000983804 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 4 out of 31 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 1 2 3 DE= -1.66D-05 DEPred=-1.33D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.0406D+00 3.3312D-01 Trust test= 1.24D+00 RLast= 1.11D-01 DXMaxT set to 6.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00156 0.00204 0.00576 0.00713 0.00987 Eigenvalues --- 0.01213 0.01949 0.02164 0.02545 0.02751 Eigenvalues --- 0.05360 0.05662 0.05709 0.05807 0.07226 Eigenvalues --- 0.07309 0.07355 0.07570 0.07763 0.11283 Eigenvalues --- 0.13631 0.15031 0.15662 0.15924 0.15993 Eigenvalues --- 0.16000 0.16008 0.16016 0.16065 0.16312 Eigenvalues --- 0.16768 0.17235 0.21088 0.21834 0.21949 Eigenvalues --- 0.22388 0.23852 0.25026 0.25191 0.25916 Eigenvalues --- 0.30931 0.34141 0.34264 0.34297 0.34386 Eigenvalues --- 0.34516 0.34589 0.34596 0.34613 0.34614 Eigenvalues --- 0.35046 0.35203 0.35506 0.36061 0.36898 Eigenvalues --- 0.37068 0.39239 0.39989 0.49789 0.53253 Eigenvalues --- 0.56756 0.963131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.46746901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11338 -0.11338 Iteration 1 RMS(Cart)= 0.00536544 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55224 -0.00013 -0.00001 -0.00024 -0.00025 2.55200 R2 2.75665 0.00005 -0.00004 0.00015 0.00011 2.75676 R3 2.04220 0.00000 -0.00000 0.00003 0.00002 2.04222 R4 2.58712 0.00013 0.00005 0.00006 0.00011 2.58723 R5 2.05181 -0.00005 0.00002 -0.00018 -0.00015 2.05166 R6 2.75707 -0.00007 -0.00013 -0.00031 -0.00044 2.75664 R7 2.76104 -0.00021 -0.00017 -0.00071 -0.00088 2.76016 R8 2.06044 0.00003 0.00006 0.00006 0.00012 2.06056 R9 2.05696 0.00003 -0.00007 0.00016 0.00009 2.05705 R10 2.07420 -0.00000 0.00006 -0.00004 0.00002 2.07421 R11 2.29722 -0.00006 0.00001 -0.00006 -0.00005 2.29717 R12 2.57267 -0.00018 0.00004 -0.00040 -0.00036 2.57231 R13 2.72454 -0.00001 0.00002 -0.00006 -0.00004 2.72451 R14 2.86118 -0.00003 0.00001 -0.00013 -0.00012 2.86106 R15 2.06325 -0.00000 -0.00000 -0.00001 -0.00002 2.06324 R16 2.06309 0.00000 0.00000 0.00001 0.00002 2.06311 R17 2.06463 -0.00001 0.00000 -0.00002 -0.00002 2.06461 R18 2.06302 0.00000 -0.00000 0.00001 0.00001 2.06303 R19 2.06300 0.00000 0.00000 0.00001 0.00001 2.06301 R20 2.05753 0.00002 0.00003 0.00004 0.00007 2.05760 R21 2.06206 0.00004 0.00002 0.00019 0.00021 2.06227 R22 2.07604 0.00003 0.00002 0.00005 0.00007 2.07610 A1 2.07617 0.00005 0.00001 0.00026 0.00027 2.07644 A2 2.15557 -0.00003 -0.00006 -0.00019 -0.00026 2.15531 A3 2.05133 -0.00001 0.00005 -0.00002 0.00003 2.05136 A4 2.23571 -0.00004 0.00005 -0.00103 -0.00099 2.23472 A5 2.03214 0.00061 -0.00001 0.00151 0.00150 2.03363 A6 2.00653 -0.00015 0.00005 -0.00034 -0.00029 2.00625 A7 2.07433 -0.00046 0.00035 0.00097 0.00131 2.07564 A8 2.03520 -0.00033 0.00014 0.00194 0.00208 2.03727 A9 1.97549 0.00198 -0.00008 0.00131 0.00122 1.97671 A10 1.90665 0.00012 0.00013 0.00095 0.00109 1.90773 A11 1.92940 0.00014 -0.00016 0.00130 0.00115 1.93054 A12 1.94596 -0.00018 0.00014 -0.00155 -0.00141 1.94455 A13 1.88280 -0.00002 0.00003 0.00042 0.00046 1.88326 A14 1.90038 -0.00003 -0.00010 -0.00056 -0.00066 1.89973 A15 1.89736 -0.00002 -0.00006 -0.00054 -0.00059 1.89676 A16 2.21031 0.00000 0.00000 0.00002 0.00002 2.21034 A17 1.93496 -0.00004 0.00002 -0.00015 -0.00014 1.93483 A18 2.13789 0.00004 -0.00002 0.00013 0.00011 2.13800 A19 2.02348 -0.00012 0.00006 -0.00058 -0.00052 2.02296 A20 1.87974 -0.00003 0.00003 -0.00027 -0.00023 1.87951 A21 1.89997 0.00000 0.00000 -0.00008 -0.00008 1.89990 A22 1.90016 -0.00000 0.00002 -0.00021 -0.00019 1.89997 A23 1.95275 0.00002 -0.00003 0.00023 0.00020 1.95295 A24 1.95340 0.00002 -0.00001 0.00014 0.00013 1.95353 A25 1.87683 -0.00000 -0.00002 0.00017 0.00015 1.87697 A26 1.91567 -0.00002 0.00003 -0.00020 -0.00017 1.91550 A27 1.93785 0.00001 -0.00001 0.00008 0.00007 1.93793 A28 1.93790 0.00000 -0.00001 0.00005 0.00004 1.93794 A29 1.88989 0.00000 -0.00000 0.00001 0.00001 1.88990 A30 1.88987 0.00001 -0.00000 0.00003 0.00002 1.88989 A31 1.89130 -0.00000 -0.00000 0.00003 0.00003 1.89133 A32 1.91476 0.00007 0.00001 0.00064 0.00065 1.91540 A33 1.90886 0.00008 0.00005 0.00066 0.00071 1.90957 A34 1.95989 0.00000 -0.00004 0.00000 -0.00004 1.95986 A35 1.88934 -0.00008 0.00002 -0.00069 -0.00067 1.88867 A36 1.89858 -0.00003 0.00000 -0.00010 -0.00010 1.89848 A37 1.89100 -0.00006 -0.00004 -0.00057 -0.00061 1.89039 D1 3.04575 0.00179 0.00037 0.00181 0.00218 3.04793 D2 0.05469 -0.00174 -0.00035 0.00062 0.00028 0.05496 D3 -0.11307 0.00186 0.00033 0.00507 0.00539 -0.10768 D4 -3.10413 -0.00168 -0.00039 0.00387 0.00349 -3.10064 D5 0.00939 0.00001 0.00054 -0.00001 0.00053 0.00992 D6 -3.12528 0.00002 0.00045 0.00003 0.00048 -3.12480 D7 -3.11601 -0.00005 0.00058 -0.00307 -0.00249 -3.11850 D8 0.03251 -0.00005 0.00049 -0.00303 -0.00253 0.02997 D9 0.62832 -0.00657 0.00000 0.00000 -0.00000 0.62832 D10 3.09180 -0.00404 0.00058 0.00680 0.00739 3.09919 D11 -2.66195 -0.00303 0.00070 0.00131 0.00201 -2.65994 D12 -0.19847 -0.00050 0.00129 0.00811 0.00940 -0.18907 D13 -2.95154 0.00076 0.00528 0.00197 0.00725 -2.94428 D14 -0.88230 0.00089 0.00531 0.00386 0.00917 -0.87313 D15 1.23043 0.00083 0.00523 0.00303 0.00825 1.23868 D16 0.84634 -0.00088 0.00464 -0.00485 -0.00021 0.84613 D17 2.91557 -0.00075 0.00467 -0.00296 0.00171 2.91728 D18 -1.25489 -0.00081 0.00458 -0.00380 0.00079 -1.25410 D19 0.65663 -0.00075 0.00057 -0.00516 -0.00459 0.65204 D20 2.72643 -0.00075 0.00063 -0.00522 -0.00459 2.72185 D21 -1.45688 -0.00077 0.00059 -0.00548 -0.00489 -1.46178 D22 -3.12565 0.00077 0.00128 0.00112 0.00240 -3.12325 D23 -1.05585 0.00077 0.00134 0.00106 0.00240 -1.05344 D24 1.04402 0.00076 0.00130 0.00079 0.00210 1.04612 D25 3.13178 -0.00001 0.00015 -0.00061 -0.00046 3.13132 D26 -0.00323 -0.00000 0.00007 -0.00057 -0.00050 -0.00373 D27 3.13502 0.00001 -0.00006 0.00158 0.00151 3.13654 D28 -1.02760 0.00002 -0.00008 0.00165 0.00157 -1.02603 D29 1.01357 0.00002 -0.00008 0.00169 0.00160 1.01517 D30 3.14104 0.00000 0.00000 0.00010 0.00010 3.14114 D31 -1.05324 0.00000 0.00001 0.00004 0.00005 -1.05319 D32 1.05213 0.00001 -0.00001 0.00016 0.00016 1.05228 D33 1.05369 0.00001 -0.00001 0.00023 0.00022 1.05391 D34 -3.14059 0.00001 -0.00000 0.00017 0.00017 -3.14042 D35 -1.03522 0.00001 -0.00002 0.00029 0.00028 -1.03495 D36 -1.05418 -0.00001 0.00004 -0.00025 -0.00020 -1.05438 D37 1.03473 -0.00002 0.00005 -0.00031 -0.00026 1.03447 D38 3.14009 -0.00001 0.00004 -0.00018 -0.00015 3.13994 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.021144 0.001800 NO RMS Displacement 0.005369 0.001200 NO Predicted change in Energy=-2.677358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022861 -0.127035 -0.035359 2 6 0 0.057077 -0.049487 1.312437 3 7 0 1.117356 -0.289600 2.144659 4 6 0 2.456460 0.091414 1.709254 5 1 0 3.192876 -0.344184 2.385213 6 1 0 2.656062 -0.286854 0.708252 7 1 0 2.581109 1.181929 1.704240 8 6 0 -1.251131 0.057629 -0.721639 9 8 0 -2.326351 0.291342 -0.204937 10 8 0 -1.100019 -0.074626 -2.067952 11 6 0 -2.299285 0.074779 -2.854129 12 6 0 -1.919860 -0.098797 -4.309506 13 1 0 -2.807376 0.007862 -4.937669 14 1 0 -1.190478 0.653182 -4.616677 15 1 0 -1.491012 -1.086826 -4.487519 16 1 0 -3.027963 -0.671559 -2.531523 17 1 0 -2.728577 1.059505 -2.659347 18 1 0 0.896910 -0.307914 -0.644642 19 6 0 0.893000 -0.077733 3.572301 20 1 0 -0.113548 -0.396977 3.837830 21 1 0 1.603063 -0.677687 4.143976 22 1 0 1.018230 0.974537 3.862174 23 1 0 -0.894660 0.097099 1.813872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350459 0.000000 3 N 2.444755 1.369101 0.000000 4 C 3.002299 2.436053 1.458749 0.000000 5 H 3.994412 3.327301 2.090127 1.090402 0.000000 6 H 2.740849 2.678826 2.104967 1.088546 1.761719 7 H 3.359200 2.835601 2.121778 1.097627 1.779608 8 C 1.458813 2.420816 3.734429 4.433578 5.437204 9 O 2.392194 2.845930 4.209182 5.155519 6.129816 10 O 2.322722 3.573029 4.765402 5.190703 6.191308 11 C 3.657670 4.788335 6.065813 6.591043 7.601978 12 C 4.695029 5.959611 7.135638 7.444046 8.427310 13 H 5.662250 6.875479 8.102554 8.479182 9.473731 14 H 4.803062 6.099552 7.206289 7.323465 8.320758 15 H 4.799452 6.091974 7.171118 7.441154 8.350136 16 H 3.979305 4.967945 6.260690 6.974612 7.936014 17 H 3.982913 4.976424 6.299980 6.848830 7.904526 18 H 1.080697 2.145289 2.798058 2.851751 3.801684 19 C 3.711439 2.409678 1.460611 2.438024 2.601846 20 H 3.884980 2.554892 2.096064 3.372582 3.611832 21 H 4.501900 3.286689 2.093751 2.692151 2.394155 22 H 4.170730 2.910945 2.134884 2.735595 2.941007 23 H 2.076472 1.085693 2.075372 3.352758 4.150797 6 7 8 9 10 6 H 0.000000 7 H 1.776213 0.000000 8 C 4.174856 4.672794 0.000000 9 O 5.098301 5.340531 1.215608 0.000000 10 O 4.675521 5.418401 1.361207 2.260233 0.000000 11 C 6.113657 6.769250 2.376222 2.658167 1.441747 12 C 6.793551 7.619982 3.653006 4.143059 2.386899 13 H 7.862089 8.633027 4.494361 4.765554 3.340232 14 H 6.635844 7.379596 3.940772 4.569966 2.652147 15 H 6.695836 7.750309 3.943244 4.575768 2.651740 16 H 6.553800 7.269030 2.639039 2.613894 2.070796 17 H 6.492130 6.873765 2.634637 2.603073 2.070798 18 H 2.219321 3.251677 2.180282 3.307849 2.463323 19 C 3.369702 2.815335 4.801410 4.976742 5.982022 20 H 4.180565 3.782371 4.721178 4.659854 5.996274 21 H 3.614658 3.219792 5.688702 5.940737 6.801352 22 H 3.771051 2.672505 5.196352 5.309838 6.383896 23 H 3.738642 3.642780 2.560751 2.482550 3.891044 11 12 13 14 15 11 C 0.000000 12 C 1.514007 0.000000 13 H 2.145641 1.092543 0.000000 14 H 2.161152 1.091707 1.770263 0.000000 15 H 2.161156 1.091696 1.770252 1.770489 0.000000 16 H 1.091818 2.171905 2.509942 3.078824 2.522020 17 H 1.091749 2.172260 2.510561 2.522298 3.079045 18 H 3.904350 4.627003 5.679043 4.588895 4.590923 19 C 7.177251 8.368722 9.280070 8.481419 8.465369 20 H 7.055658 8.350495 9.188580 8.587276 8.466684 21 H 8.047857 9.176463 10.119201 9.291078 9.178421 22 H 7.544813 8.749902 9.644012 8.767701 8.958956 23 H 4.874802 6.211696 7.017817 6.461323 6.439320 16 17 18 19 20 16 H 0.000000 17 H 1.761407 0.000000 18 H 4.370033 4.367268 0.000000 19 C 7.278959 7.296750 4.223222 0.000000 20 H 7.009841 7.153532 4.595815 1.088835 0.000000 21 H 8.124576 8.250221 4.854508 1.091306 1.766148 22 H 7.743428 7.521704 4.687302 1.098627 1.778360 23 H 4.901456 4.929418 3.068884 2.513636 2.225007 21 22 23 21 H 0.000000 22 H 1.775186 0.000000 23 H 3.502614 2.936766 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9616246 0.4779149 0.4330305 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3186692241 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.58D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000298 0.002003 -0.000524 Rot= 1.000000 0.000206 0.000029 0.000240 Ang= 0.04 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 Symmetry not 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) = -479.920844158 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001860891 0.006863948 -0.000449153 2 6 -0.002636786 -0.013640364 -0.000507967 3 7 0.000033235 0.012076657 0.003489528 4 6 0.000667652 -0.005350007 -0.002408837 5 1 -0.000008970 0.000004214 0.000007703 6 1 -0.000015383 0.000026623 0.000055050 7 1 0.000025054 0.000038418 0.000003866 8 6 0.000044116 -0.000016757 -0.000041550 9 8 -0.000003450 -0.000011872 0.000025568 10 8 0.000019603 0.000030413 0.000052530 11 6 -0.000029401 -0.000024837 -0.000042794 12 6 -0.000011245 0.000002275 -0.000003336 13 1 0.000000534 0.000000392 -0.000010644 14 1 -0.000001138 0.000000253 0.000000400 15 1 -0.000001139 0.000001848 0.000002024 16 1 0.000000921 0.000012719 0.000000355 17 1 0.000003120 0.000001108 -0.000009358 18 1 -0.000021700 -0.000040522 0.000013688 19 6 0.000055759 0.000028250 -0.000222824 20 1 0.000006348 -0.000000745 -0.000001620 21 1 -0.000004419 -0.000002190 -0.000010268 22 1 0.000001596 0.000036706 0.000040174 23 1 0.000014802 -0.000036532 0.000017465 ------------------------------------------------------------------- Cartesian Forces: Max 0.013640364 RMS 0.002516677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006526816 RMS 0.000975860 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 4 out of 31 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 1 2 3 4 DE= -2.41D-06 DEPred=-2.68D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.0406D+00 6.8714D-02 Trust test= 8.99D-01 RLast= 2.29D-02 DXMaxT set to 6.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00132 0.00204 0.00576 0.00912 0.00998 Eigenvalues --- 0.01210 0.01837 0.02163 0.02529 0.02697 Eigenvalues --- 0.05360 0.05662 0.05712 0.05808 0.07224 Eigenvalues --- 0.07308 0.07354 0.07573 0.07733 0.11283 Eigenvalues --- 0.13629 0.14809 0.15452 0.15930 0.15982 Eigenvalues --- 0.16000 0.16003 0.16018 0.16070 0.16335 Eigenvalues --- 0.17101 0.17240 0.20975 0.21833 0.22001 Eigenvalues --- 0.22577 0.24125 0.25027 0.25209 0.26679 Eigenvalues --- 0.30934 0.34048 0.34277 0.34383 0.34434 Eigenvalues --- 0.34518 0.34591 0.34595 0.34613 0.34614 Eigenvalues --- 0.35045 0.35189 0.35469 0.36104 0.36504 Eigenvalues --- 0.37028 0.39270 0.40039 0.49981 0.53285 Eigenvalues --- 0.56761 0.963301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.85669595D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80767 0.29572 -0.10339 Iteration 1 RMS(Cart)= 0.00146633 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55200 0.00002 0.00004 -0.00010 -0.00006 2.55194 R2 2.75676 -0.00001 -0.00005 0.00009 0.00003 2.75679 R3 2.04222 -0.00002 -0.00001 -0.00003 -0.00004 2.04218 R4 2.58723 -0.00003 0.00003 0.00006 0.00008 2.58731 R5 2.05166 -0.00001 0.00005 -0.00008 -0.00003 2.05164 R6 2.75664 -0.00007 -0.00003 -0.00012 -0.00016 2.75648 R7 2.76016 -0.00019 0.00001 -0.00046 -0.00045 2.75971 R8 2.06056 -0.00000 0.00003 0.00000 0.00003 2.06059 R9 2.05705 -0.00006 -0.00008 -0.00011 -0.00019 2.05686 R10 2.07421 0.00004 0.00005 0.00009 0.00014 2.07435 R11 2.29717 0.00001 0.00002 -0.00003 -0.00001 2.29716 R12 2.57231 0.00000 0.00011 -0.00015 -0.00004 2.57226 R13 2.72451 0.00007 0.00003 0.00013 0.00016 2.72466 R14 2.86106 0.00001 0.00003 -0.00003 0.00000 2.86106 R15 2.06324 -0.00001 -0.00000 -0.00003 -0.00003 2.06321 R16 2.06311 -0.00000 -0.00000 0.00000 -0.00000 2.06311 R17 2.06461 0.00001 0.00001 0.00001 0.00001 2.06462 R18 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R19 2.06301 -0.00000 -0.00000 -0.00000 -0.00001 2.06300 R20 2.05760 -0.00001 0.00001 0.00000 0.00001 2.05761 R21 2.06227 -0.00001 -0.00002 0.00002 -0.00001 2.06226 R22 2.07610 0.00005 0.00001 0.00013 0.00014 2.07624 A1 2.07644 0.00002 -0.00004 0.00015 0.00011 2.07655 A2 2.15531 -0.00001 -0.00001 -0.00006 -0.00006 2.15525 A3 2.05136 -0.00001 0.00004 -0.00008 -0.00004 2.05132 A4 2.23472 0.00017 0.00023 -0.00011 0.00013 2.23485 A5 2.03363 0.00040 -0.00030 0.00046 0.00016 2.03379 A6 2.00625 -0.00016 0.00010 -0.00041 -0.00031 2.00594 A7 2.07564 -0.00034 0.00007 0.00018 0.00025 2.07590 A8 2.03727 -0.00046 -0.00027 -0.00015 -0.00042 2.03686 A9 1.97671 0.00192 -0.00031 -0.00068 -0.00099 1.97572 A10 1.90773 -0.00002 -0.00009 0.00009 -0.00000 1.90773 A11 1.93054 -0.00000 -0.00036 0.00033 -0.00004 1.93050 A12 1.94455 0.00003 0.00040 -0.00033 0.00007 1.94462 A13 1.88326 0.00001 -0.00006 0.00018 0.00012 1.88338 A14 1.89973 -0.00001 0.00004 -0.00018 -0.00014 1.89959 A15 1.89676 -0.00001 0.00006 -0.00008 -0.00001 1.89675 A16 2.21034 -0.00004 -0.00000 -0.00011 -0.00012 2.21022 A17 1.93483 0.00002 0.00004 -0.00001 0.00003 1.93486 A18 2.13800 0.00002 -0.00004 0.00012 0.00008 2.13809 A19 2.02296 0.00006 0.00016 0.00001 0.00017 2.02313 A20 1.87951 0.00002 0.00008 -0.00001 0.00007 1.87958 A21 1.89990 -0.00000 0.00002 -0.00001 0.00001 1.89991 A22 1.89997 -0.00000 0.00006 -0.00009 -0.00003 1.89994 A23 1.95295 -0.00000 -0.00006 0.00009 0.00002 1.95297 A24 1.95353 -0.00001 -0.00004 -0.00002 -0.00006 1.95347 A25 1.87697 0.00000 -0.00004 0.00003 -0.00001 1.87696 A26 1.91550 0.00001 0.00006 0.00001 0.00007 1.91557 A27 1.93793 -0.00000 -0.00002 0.00002 -0.00001 1.93792 A28 1.93794 -0.00001 -0.00001 -0.00002 -0.00003 1.93791 A29 1.88990 -0.00000 -0.00001 -0.00001 -0.00002 1.88988 A30 1.88989 -0.00000 -0.00001 -0.00000 -0.00001 1.88988 A31 1.89133 0.00000 -0.00001 0.00001 0.00000 1.89133 A32 1.91540 -0.00001 -0.00012 0.00017 0.00005 1.91545 A33 1.90957 -0.00002 -0.00009 0.00004 -0.00005 1.90952 A34 1.95986 0.00005 -0.00003 0.00023 0.00020 1.96006 A35 1.88867 0.00000 0.00015 -0.00021 -0.00007 1.88860 A36 1.89848 -0.00001 0.00002 -0.00009 -0.00007 1.89842 A37 1.89039 -0.00001 0.00008 -0.00015 -0.00007 1.89031 D1 3.04793 0.00175 -0.00008 -0.00024 -0.00032 3.04761 D2 0.05496 -0.00176 -0.00037 0.00027 -0.00010 0.05486 D3 -0.10768 0.00178 -0.00074 0.00147 0.00073 -0.10695 D4 -3.10064 -0.00173 -0.00102 0.00197 0.00095 -3.09970 D5 0.00992 -0.00000 0.00039 -0.00059 -0.00020 0.00972 D6 -3.12480 0.00001 0.00032 -0.00051 -0.00019 -3.12499 D7 -3.11850 -0.00002 0.00101 -0.00219 -0.00118 -3.11968 D8 0.02997 -0.00001 0.00094 -0.00211 -0.00118 0.02880 D9 0.62832 -0.00653 0.00000 0.00000 0.00000 0.62832 D10 3.09919 -0.00410 -0.00089 -0.00124 -0.00213 3.09706 D11 -2.65994 -0.00302 0.00025 -0.00044 -0.00019 -2.66012 D12 -0.18907 -0.00059 -0.00063 -0.00168 -0.00231 -0.19138 D13 -2.94428 0.00076 0.00342 -0.00056 0.00286 -2.94142 D14 -0.87313 0.00076 0.00308 -0.00009 0.00299 -0.87013 D15 1.23868 0.00077 0.00318 -0.00019 0.00299 1.24167 D16 0.84613 -0.00076 0.00427 0.00046 0.00473 0.85086 D17 2.91728 -0.00076 0.00393 0.00093 0.00486 2.92215 D18 -1.25410 -0.00075 0.00403 0.00083 0.00486 -1.24923 D19 0.65204 -0.00074 0.00140 -0.00008 0.00133 0.65337 D20 2.72185 -0.00076 0.00146 -0.00022 0.00124 2.72309 D21 -1.46178 -0.00076 0.00148 -0.00023 0.00125 -1.46053 D22 -3.12325 0.00076 0.00071 -0.00093 -0.00023 -3.12347 D23 -1.05344 0.00074 0.00076 -0.00107 -0.00031 -1.05376 D24 1.04612 0.00075 0.00078 -0.00109 -0.00031 1.04581 D25 3.13132 -0.00001 0.00023 -0.00034 -0.00011 3.13121 D26 -0.00373 0.00000 0.00016 -0.00026 -0.00010 -0.00383 D27 3.13654 0.00001 -0.00035 0.00156 0.00121 3.13775 D28 -1.02603 0.00001 -0.00037 0.00166 0.00129 -1.02474 D29 1.01517 0.00001 -0.00038 0.00164 0.00126 1.01643 D30 3.14114 0.00000 -0.00002 0.00008 0.00006 3.14121 D31 -1.05319 0.00000 -0.00000 0.00008 0.00008 -1.05311 D32 1.05228 0.00000 -0.00004 0.00009 0.00006 1.05234 D33 1.05391 -0.00000 -0.00005 0.00005 -0.00000 1.05391 D34 -3.14042 -0.00000 -0.00003 0.00005 0.00001 -3.14040 D35 -1.03495 -0.00000 -0.00007 0.00006 -0.00001 -1.03496 D36 -1.05438 0.00000 0.00008 -0.00004 0.00004 -1.05434 D37 1.03447 0.00000 0.00010 -0.00004 0.00005 1.03453 D38 3.13994 0.00000 0.00006 -0.00003 0.00003 3.13997 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007868 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-4.378805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022817 -0.127042 -0.035379 2 6 0 0.057086 -0.050301 1.312431 3 7 0 1.117414 -0.290591 2.144611 4 6 0 2.456496 0.090912 1.709850 5 1 0 3.192940 -0.347368 2.384072 6 1 0 2.655286 -0.284126 0.707582 7 1 0 2.581994 1.181412 1.708403 8 6 0 -1.251281 0.057255 -0.721600 9 8 0 -2.326631 0.289812 -0.204652 10 8 0 -1.100046 -0.073858 -2.067987 11 6 0 -2.299362 0.075147 -2.854316 12 6 0 -1.919930 -0.098764 -4.309655 13 1 0 -2.807425 0.007646 -4.937902 14 1 0 -1.190607 0.653194 -4.617008 15 1 0 -1.490991 -1.086802 -4.487383 16 1 0 -3.027963 -0.671153 -2.531500 17 1 0 -2.728769 1.059885 -2.659850 18 1 0 0.896799 -0.307951 -0.644716 19 6 0 0.893172 -0.076832 3.571746 20 1 0 -0.113239 -0.396028 3.837879 21 1 0 1.603459 -0.675833 4.144139 22 1 0 1.018123 0.975888 3.860376 23 1 0 -0.894599 0.095498 1.814166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350428 0.000000 3 N 2.444841 1.369145 0.000000 4 C 3.002686 2.436196 1.458665 0.000000 5 H 3.993992 3.327198 2.090066 1.090420 0.000000 6 H 2.739810 2.677902 2.104791 1.088445 1.761730 7 H 3.361878 2.837089 2.121807 1.097699 1.779593 8 C 1.458831 2.420883 3.734551 4.434038 5.436913 9 O 2.392138 2.845931 4.209198 5.155888 6.129695 10 O 2.322745 3.573057 4.765510 5.191165 6.190749 11 C 3.657841 4.788566 6.066085 6.591665 7.601619 12 C 4.695156 5.959764 7.135811 7.444697 8.426697 13 H 5.662432 6.875714 8.102795 8.479882 9.473211 14 H 4.803383 6.099991 7.206746 7.324388 8.320561 15 H 4.799280 6.091693 7.170848 7.441462 8.348825 16 H 3.979187 4.967775 6.260590 6.974889 7.935195 17 H 3.983449 4.977200 6.300773 6.849829 7.904945 18 H 1.080678 2.145210 2.798091 2.852319 3.800970 19 C 3.710983 2.409201 1.460374 2.436961 2.602440 20 H 3.884971 2.554687 2.095896 3.371819 3.612028 21 H 4.501996 3.286507 2.093505 2.690973 2.394196 22 H 4.169412 2.910099 2.134871 2.734385 2.942840 23 H 2.076533 1.085679 2.075199 3.352721 4.150771 6 7 8 9 10 6 H 0.000000 7 H 1.776181 0.000000 8 C 4.173771 4.675751 0.000000 9 O 5.097163 5.343158 1.215605 0.000000 10 O 4.674453 5.421647 1.361184 2.260262 0.000000 11 C 6.112669 6.772730 2.376399 2.658485 1.441830 12 C 6.792615 7.623857 3.653159 4.143361 2.387028 13 H 7.861159 8.636952 4.494580 4.765966 3.340389 14 H 6.634811 7.383926 3.941197 4.570720 2.652228 15 H 6.695040 7.753823 3.943026 4.575494 2.651861 16 H 6.552919 7.271891 2.638734 2.613339 2.070862 17 H 6.491071 6.877544 2.635346 2.604366 2.070848 18 H 2.218457 3.255035 2.180260 3.307790 2.463309 19 C 3.369192 2.812000 4.800987 4.976218 5.981599 20 H 4.180432 3.779850 4.721171 4.659564 5.996402 21 H 3.615204 3.215540 5.688793 5.940544 6.801604 22 H 3.769357 2.668130 5.195053 5.308722 6.382326 23 H 3.737689 3.643775 2.561013 2.482760 3.891272 11 12 13 14 15 11 C 0.000000 12 C 1.514009 0.000000 13 H 2.145697 1.092550 0.000000 14 H 2.161148 1.091704 1.770256 0.000000 15 H 2.161133 1.091694 1.770249 1.770486 0.000000 16 H 1.091803 2.171912 2.510015 3.078818 2.522008 17 H 1.091749 2.172221 2.510561 2.522263 3.078999 18 H 3.904426 4.627040 5.679113 4.589136 4.590669 19 C 7.177023 8.368423 9.279853 8.481201 8.464859 20 H 7.055963 8.350737 9.188902 8.587591 8.466721 21 H 8.048252 9.176813 10.119610 9.291438 9.178654 22 H 7.543482 8.748510 9.642717 8.766336 8.957422 23 H 4.875294 6.212102 7.018336 6.462093 6.439179 16 17 18 19 20 16 H 0.000000 17 H 1.761387 0.000000 18 H 4.369855 4.367663 0.000000 19 C 7.278608 7.296806 4.222793 0.000000 20 H 7.010014 7.154101 4.595824 1.088842 0.000000 21 H 8.124915 8.250768 4.854671 1.091303 1.766108 22 H 7.742069 7.520611 4.686023 1.098699 1.778381 23 H 4.901409 4.930622 3.068872 2.512949 2.224306 21 22 23 21 H 0.000000 22 H 1.775196 0.000000 23 H 3.502002 2.936080 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9620939 0.4778971 0.4330147 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3219484186 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.57D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000060 -0.000247 0.000000 Rot= 1.000000 -0.000059 -0.000002 -0.000070 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) = -479.920844572 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001852626 0.006797040 -0.000447108 2 6 -0.002634687 -0.013624971 -0.000546529 3 7 0.000052656 0.012147300 0.003448980 4 6 0.000715938 -0.005314223 -0.002457630 5 1 -0.000005612 0.000005507 0.000003444 6 1 0.000008910 0.000007524 0.000012979 7 1 0.000003334 0.000007421 0.000001369 8 6 0.000022936 -0.000014551 -0.000019380 9 8 -0.000009554 -0.000003355 0.000006484 10 8 0.000007280 0.000022718 0.000013405 11 6 -0.000019927 -0.000019304 -0.000009813 12 6 0.000002665 0.000000345 0.000003090 13 1 0.000000981 0.000001039 0.000000035 14 1 0.000000464 0.000000551 -0.000001090 15 1 0.000000290 0.000000577 -0.000000312 16 1 0.000002488 0.000006872 0.000004178 17 1 0.000004807 0.000004805 -0.000002674 18 1 -0.000003442 -0.000011540 0.000002357 19 6 -0.000010032 -0.000013787 -0.000036015 20 1 0.000004725 0.000000782 0.000011988 21 1 -0.000002308 0.000000602 0.000004689 22 1 0.000002529 0.000008080 0.000009963 23 1 0.000002932 -0.000009431 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.013624971 RMS 0.002516514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006537728 RMS 0.000976857 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 4 out of 31 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 1 2 3 4 5 DE= -4.13D-07 DEPred=-4.38D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.10D-02 DXMaxT set to 6.19D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00158 0.00204 0.00576 0.00825 0.01026 Eigenvalues --- 0.01191 0.01863 0.02161 0.02557 0.02631 Eigenvalues --- 0.05357 0.05662 0.05714 0.05808 0.07224 Eigenvalues --- 0.07308 0.07373 0.07566 0.07707 0.11282 Eigenvalues --- 0.13627 0.14865 0.15312 0.15935 0.15983 Eigenvalues --- 0.16000 0.16003 0.16020 0.16060 0.16336 Eigenvalues --- 0.17087 0.17253 0.21209 0.21846 0.22045 Eigenvalues --- 0.22568 0.24159 0.25039 0.25149 0.26405 Eigenvalues --- 0.30933 0.33970 0.34257 0.34343 0.34392 Eigenvalues --- 0.34518 0.34585 0.34596 0.34613 0.34614 Eigenvalues --- 0.35054 0.35194 0.35428 0.36085 0.36920 Eigenvalues --- 0.37311 0.39291 0.39863 0.49990 0.53270 Eigenvalues --- 0.56789 0.963341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.63309426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25642 -0.15944 -0.14530 0.04832 Iteration 1 RMS(Cart)= 0.00049562 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55194 0.00002 -0.00003 0.00005 0.00001 2.55195 R2 2.75679 -0.00001 0.00003 -0.00004 -0.00000 2.75679 R3 2.04218 -0.00000 -0.00001 0.00000 -0.00000 2.04218 R4 2.58731 0.00000 0.00001 0.00000 0.00001 2.58732 R5 2.05164 -0.00001 -0.00003 0.00001 -0.00002 2.05161 R6 2.75648 0.00001 -0.00003 0.00005 0.00002 2.75650 R7 2.75971 -0.00001 -0.00013 0.00007 -0.00006 2.75965 R8 2.06059 -0.00000 -0.00001 -0.00002 -0.00002 2.06057 R9 2.05686 -0.00001 -0.00001 -0.00002 -0.00003 2.05683 R10 2.07435 0.00001 0.00001 0.00002 0.00003 2.07438 R11 2.29716 0.00001 -0.00001 0.00002 0.00001 2.29717 R12 2.57226 -0.00001 -0.00006 0.00002 -0.00004 2.57222 R13 2.72466 0.00001 0.00003 0.00002 0.00005 2.72471 R14 2.86106 -0.00000 -0.00002 0.00001 -0.00001 2.86105 R15 2.06321 -0.00000 -0.00001 -0.00001 -0.00002 2.06319 R16 2.06311 0.00000 0.00000 0.00001 0.00001 2.06311 R17 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R18 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R19 2.06300 -0.00000 -0.00000 0.00000 -0.00000 2.06300 R20 2.05761 -0.00000 -0.00000 -0.00000 -0.00000 2.05761 R21 2.06226 0.00000 0.00001 -0.00000 0.00001 2.06227 R22 2.07624 0.00001 0.00003 0.00001 0.00004 2.07628 A1 2.07655 0.00000 0.00005 -0.00001 0.00004 2.07659 A2 2.15525 -0.00000 -0.00001 -0.00002 -0.00004 2.15521 A3 2.05132 -0.00000 -0.00003 0.00003 0.00000 2.05132 A4 2.23485 0.00016 -0.00008 0.00014 0.00006 2.23490 A5 2.03379 0.00038 0.00019 -0.00019 0.00001 2.03380 A6 2.00594 -0.00013 -0.00013 0.00005 -0.00008 2.00586 A7 2.07590 -0.00043 0.00004 0.00003 0.00008 2.07597 A8 2.03686 -0.00044 0.00003 -0.00002 0.00001 2.03687 A9 1.97572 0.00202 -0.00010 0.00005 -0.00006 1.97567 A10 1.90773 -0.00001 0.00005 -0.00015 -0.00010 1.90763 A11 1.93050 0.00002 0.00017 -0.00002 0.00015 1.93065 A12 1.94462 0.00000 -0.00018 0.00020 0.00002 1.94464 A13 1.88338 -0.00000 0.00006 -0.00004 0.00002 1.88340 A14 1.89959 -0.00000 -0.00006 -0.00001 -0.00007 1.89952 A15 1.89675 -0.00001 -0.00004 0.00002 -0.00002 1.89673 A16 2.21022 -0.00001 -0.00003 -0.00002 -0.00005 2.21017 A17 1.93486 0.00001 -0.00001 0.00006 0.00005 1.93491 A18 2.13809 -0.00000 0.00004 -0.00004 -0.00000 2.13809 A19 2.02313 0.00000 -0.00003 0.00004 0.00001 2.02314 A20 1.87958 -0.00000 -0.00002 0.00000 -0.00002 1.87957 A21 1.89991 -0.00000 -0.00001 0.00001 0.00000 1.89991 A22 1.89994 -0.00000 -0.00004 -0.00001 -0.00005 1.89989 A23 1.95297 0.00000 0.00004 0.00002 0.00006 1.95303 A24 1.95347 -0.00000 0.00000 -0.00002 -0.00002 1.95345 A25 1.87696 -0.00000 0.00002 -0.00000 0.00002 1.87698 A26 1.91557 -0.00000 -0.00001 0.00001 -0.00000 1.91556 A27 1.93792 0.00000 0.00001 0.00000 0.00001 1.93793 A28 1.93791 -0.00000 -0.00000 -0.00000 -0.00000 1.93790 A29 1.88988 -0.00000 -0.00000 -0.00001 -0.00001 1.88987 A30 1.88988 0.00000 0.00000 -0.00000 -0.00000 1.88988 A31 1.89133 -0.00000 0.00000 -0.00000 0.00000 1.89133 A32 1.91545 0.00002 0.00007 0.00006 0.00014 1.91559 A33 1.90952 0.00000 0.00003 0.00001 0.00004 1.90956 A34 1.96006 0.00001 0.00006 -0.00002 0.00004 1.96010 A35 1.88860 -0.00001 -0.00009 -0.00000 -0.00009 1.88851 A36 1.89842 -0.00001 -0.00003 -0.00002 -0.00005 1.89837 A37 1.89031 -0.00001 -0.00006 -0.00002 -0.00008 1.89023 D1 3.04761 0.00175 -0.00003 -0.00012 -0.00015 3.04746 D2 0.05486 -0.00176 0.00015 -0.00012 0.00003 0.05489 D3 -0.10695 0.00176 0.00057 -0.00031 0.00026 -0.10669 D4 -3.09970 -0.00175 0.00075 -0.00031 0.00044 -3.09926 D5 0.00972 -0.00000 -0.00023 -0.00007 -0.00030 0.00941 D6 -3.12499 0.00000 -0.00020 -0.00008 -0.00027 -3.12526 D7 -3.11968 -0.00001 -0.00079 0.00011 -0.00068 -3.12037 D8 0.02880 -0.00000 -0.00076 0.00010 -0.00065 0.02814 D9 0.62832 -0.00654 0.00000 0.00000 0.00000 0.62832 D10 3.09706 -0.00405 -0.00008 0.00010 0.00003 3.09709 D11 -2.66012 -0.00304 -0.00015 -0.00002 -0.00017 -2.66029 D12 -0.19138 -0.00055 -0.00023 0.00009 -0.00014 -0.19152 D13 -2.94142 0.00077 -0.00081 0.00006 -0.00076 -2.94218 D14 -0.87013 0.00077 -0.00061 -0.00010 -0.00071 -0.87085 D15 1.24167 0.00078 -0.00066 0.00004 -0.00062 1.24105 D16 0.85086 -0.00078 -0.00078 -0.00002 -0.00081 0.85005 D17 2.92215 -0.00078 -0.00058 -0.00018 -0.00076 2.92139 D18 -1.24923 -0.00077 -0.00063 -0.00004 -0.00067 -1.24990 D19 0.65337 -0.00074 -0.00035 0.00003 -0.00032 0.65305 D20 2.72309 -0.00074 -0.00039 0.00007 -0.00033 2.72276 D21 -1.46053 -0.00075 -0.00041 0.00003 -0.00038 -1.46091 D22 -3.12347 0.00075 -0.00037 0.00013 -0.00025 -3.12372 D23 -1.05376 0.00075 -0.00042 0.00017 -0.00025 -1.05401 D24 1.04581 0.00074 -0.00043 0.00013 -0.00030 1.04551 D25 3.13121 -0.00000 -0.00014 -0.00001 -0.00015 3.13106 D26 -0.00383 -0.00000 -0.00010 -0.00002 -0.00012 -0.00395 D27 3.13775 0.00001 0.00049 0.00061 0.00109 3.13884 D28 -1.02474 0.00001 0.00051 0.00064 0.00116 -1.02358 D29 1.01643 0.00001 0.00051 0.00064 0.00115 1.01758 D30 3.14121 0.00000 0.00003 0.00005 0.00008 3.14129 D31 -1.05311 0.00000 0.00002 0.00006 0.00008 -1.05303 D32 1.05234 0.00000 0.00003 0.00005 0.00009 1.05242 D33 1.05391 0.00000 0.00002 0.00003 0.00005 1.05396 D34 -3.14040 0.00000 0.00002 0.00003 0.00005 -3.14035 D35 -1.03496 0.00000 0.00003 0.00003 0.00006 -1.03490 D36 -1.05434 -0.00000 -0.00003 0.00003 -0.00000 -1.05435 D37 1.03453 -0.00000 -0.00003 0.00003 -0.00000 1.03452 D38 3.13997 -0.00000 -0.00002 0.00003 0.00001 3.13998 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-3.101571D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3504 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4604 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0977 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2156 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3612 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4418 -DE/DX = 0.0 ! ! R14 R(11,12) 1.514 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.9773 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.4867 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.532 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0473 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 116.5277 -DE/DX = 0.0004 ! ! A6 A(3,2,23) 114.9318 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.94 -DE/DX = -0.0004 ! ! A8 A(2,3,19) 116.7033 -DE/DX = -0.0004 ! ! A9 A(4,3,19) 113.2005 -DE/DX = 0.002 ! ! A10 A(3,4,5) 109.3048 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.6098 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.4184 -DE/DX = 0.0 ! ! A13 A(5,4,6) 107.9098 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.8384 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.6756 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6361 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8592 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.5034 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.917 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6921 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8566 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8587 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8971 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9255 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.542 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7538 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0345 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.034 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2822 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2824 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3651 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.7473 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.4074 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.3031 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.2089 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.7713 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.307 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 174.6151 -DE/DX = 0.0018 ! ! D2 D(8,1,2,23) 3.1433 -DE/DX = -0.0018 ! ! D3 D(18,1,2,3) -6.1278 -DE/DX = 0.0018 ! ! D4 D(18,1,2,23) -177.5996 -DE/DX = -0.0018 ! ! D5 D(2,1,8,9) 0.5567 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.0488 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -178.7447 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.6499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 35.9999 -DE/DX = -0.0065 ! ! D10 D(1,2,3,19) 177.4484 -DE/DX = -0.004 ! ! D11 D(23,2,3,4) -152.4138 -DE/DX = -0.003 ! ! D12 D(23,2,3,19) -10.9653 -DE/DX = -0.0005 ! ! D13 D(2,3,4,5) -168.5309 -DE/DX = 0.0008 ! ! D14 D(2,3,4,6) -49.855 -DE/DX = 0.0008 ! ! D15 D(2,3,4,7) 71.1426 -DE/DX = 0.0008 ! ! D16 D(19,3,4,5) 48.7508 -DE/DX = -0.0008 ! ! D17 D(19,3,4,6) 167.4266 -DE/DX = -0.0008 ! ! D18 D(19,3,4,7) -71.5757 -DE/DX = -0.0008 ! ! D19 D(2,3,19,20) 37.4353 -DE/DX = -0.0007 ! ! D20 D(2,3,19,21) 156.0214 -DE/DX = -0.0007 ! ! D21 D(2,3,19,22) -83.6823 -DE/DX = -0.0007 ! ! D22 D(4,3,19,20) -178.9619 -DE/DX = 0.0007 ! ! D23 D(4,3,19,21) -60.3759 -DE/DX = 0.0007 ! ! D24 D(4,3,19,22) 59.9205 -DE/DX = 0.0007 ! ! D25 D(1,8,10,11) 179.405 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2196 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.7798 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.7133 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.2373 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9778 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3388 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2945 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3846 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9319 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2986 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4095 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2739 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04092795 RMS(Int)= 0.01560557 Iteration 2 RMS(Cart)= 0.00266530 RMS(Int)= 0.01557780 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.01557779 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.01557779 Iteration 1 RMS(Cart)= 0.02322421 RMS(Int)= 0.00832852 Iteration 2 RMS(Cart)= 0.01250249 RMS(Int)= 0.00930152 Iteration 3 RMS(Cart)= 0.00668777 RMS(Int)= 0.01047940 Iteration 4 RMS(Cart)= 0.00356549 RMS(Int)= 0.01123564 Iteration 5 RMS(Cart)= 0.00189757 RMS(Int)= 0.01166663 Iteration 6 RMS(Cart)= 0.00100897 RMS(Int)= 0.01190286 Iteration 7 RMS(Cart)= 0.00053622 RMS(Int)= 0.01203026 Iteration 8 RMS(Cart)= 0.00028491 RMS(Int)= 0.01209846 Iteration 9 RMS(Cart)= 0.00015136 RMS(Int)= 0.01213483 Iteration 10 RMS(Cart)= 0.00008040 RMS(Int)= 0.01215419 Iteration 11 RMS(Cart)= 0.00004271 RMS(Int)= 0.01216448 Iteration 12 RMS(Cart)= 0.00002269 RMS(Int)= 0.01216996 Iteration 13 RMS(Cart)= 0.00001205 RMS(Int)= 0.01217286 Iteration 14 RMS(Cart)= 0.00000640 RMS(Int)= 0.01217441 Iteration 15 RMS(Cart)= 0.00000340 RMS(Int)= 0.01217523 Iteration 16 RMS(Cart)= 0.00000181 RMS(Int)= 0.01217566 Iteration 17 RMS(Cart)= 0.00000096 RMS(Int)= 0.01217589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029527 -0.109227 -0.063677 2 6 0 0.082726 0.021432 1.279476 3 7 0 1.123766 -0.294624 2.111007 4 6 0 2.472908 0.154923 1.784053 5 1 0 3.185999 -0.332521 2.449756 6 1 0 2.730034 -0.116031 0.761103 7 1 0 2.571357 1.243119 1.894894 8 6 0 -1.241839 0.109014 -0.745066 9 8 0 -2.298836 0.415137 -0.228097 10 8 0 -1.112313 -0.084640 -2.086287 11 6 0 -2.311916 0.090415 -2.866877 12 6 0 -1.958064 -0.163139 -4.317155 13 1 0 -2.846449 -0.039320 -4.940961 14 1 0 -1.196104 0.538269 -4.663128 15 1 0 -1.580263 -1.178012 -4.456804 16 1 0 -3.072656 -0.604736 -2.505645 17 1 0 -2.690162 1.102726 -2.710373 18 1 0 0.886742 -0.358354 -0.673107 19 6 0 0.902647 -0.161528 3.548563 20 1 0 -0.105105 -0.489999 3.797864 21 1 0 1.610408 -0.796155 4.084748 22 1 0 1.033793 0.872437 3.896760 23 1 0 -0.871454 0.180814 1.772259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350541 0.000000 3 N 2.441512 1.369343 0.000000 4 C 3.074734 2.446505 1.459169 0.000000 5 H 4.041104 3.335437 2.090213 1.090532 0.000000 6 H 2.823658 2.701082 2.105761 1.089017 1.762476 7 H 3.482204 2.839814 2.122941 1.098248 1.779971 8 C 1.458866 2.420932 3.730437 4.494206 5.477918 9 O 2.392335 2.845983 4.205874 5.185171 6.149253 10 O 2.322790 3.573196 4.760401 5.281168 6.254008 11 C 3.657887 4.788664 6.060651 6.673069 7.659799 12 C 4.695263 5.959964 7.129953 7.547146 8.501833 13 H 5.662510 6.875870 8.096792 8.576660 9.544585 14 H 4.803787 6.100579 7.208634 7.427970 8.399655 15 H 4.799301 6.091724 7.157394 7.559974 8.434019 16 H 3.978979 4.967460 6.246567 7.052083 7.987544 17 H 3.983784 4.977650 6.304311 6.910534 7.950857 18 H 1.080873 2.145521 2.794912 2.969346 3.878083 19 C 3.716633 2.419608 1.460540 2.383140 2.539746 20 H 3.882604 2.576649 2.096135 3.334292 3.559994 21 H 4.492270 3.297243 2.093802 2.634702 2.317464 22 H 4.202057 2.911858 2.135191 2.655072 2.859673 23 H 2.065563 1.085678 2.078869 3.344483 4.145532 6 7 8 9 10 6 H 0.000000 7 H 1.777062 0.000000 8 C 4.253817 4.774521 0.000000 9 O 5.152688 5.376936 1.215818 0.000000 10 O 4.782494 5.584100 1.361305 2.260638 0.000000 11 C 6.214991 6.917337 2.376445 2.658716 1.441878 12 C 6.911526 7.815547 3.653336 4.143781 2.387096 13 H 7.976001 8.816246 4.494698 4.766287 3.340426 14 H 6.727923 7.595935 3.941771 4.571725 2.652385 15 H 6.850768 7.965043 3.943091 4.575634 2.652129 16 H 6.676952 7.391495 2.638365 2.612692 2.071064 17 H 6.550957 6.993696 2.635817 2.605303 2.070973 18 H 2.348064 3.463709 2.180474 3.308207 2.463375 19 C 3.333369 2.737197 4.807002 4.984497 5.984774 20 H 4.171304 3.713279 4.721143 4.673338 5.983478 21 H 3.572499 3.142852 5.681703 5.945591 6.782414 22 H 3.699547 2.551269 5.225693 5.322593 6.427957 23 H 3.752502 3.605063 2.545440 2.468553 3.875159 11 12 13 14 15 11 C 0.000000 12 C 1.514202 0.000000 13 H 2.145783 1.092563 0.000000 14 H 2.161511 1.091905 1.770435 0.000000 15 H 2.161502 1.091880 1.770383 1.770810 0.000000 16 H 1.091993 2.172301 2.510305 3.079390 2.522480 17 H 1.091941 2.172586 2.510820 2.522711 3.079555 18 H 3.904540 4.627106 5.679179 4.589384 4.590677 19 C 7.180164 8.369779 9.281308 8.504489 8.442985 20 H 7.044548 8.330295 9.169795 8.592787 8.413620 21 H 8.030923 9.150228 10.094543 9.283454 9.126024 22 H 7.586311 8.802956 9.694994 8.851881 8.989976 23 H 4.858465 6.195158 7.001170 6.453477 6.414830 16 17 18 19 20 16 H 0.000000 17 H 1.761715 0.000000 18 H 4.369866 4.368002 0.000000 19 C 7.256232 7.326725 4.226286 0.000000 20 H 6.968052 7.181673 4.581558 1.088856 0.000000 21 H 8.087089 8.262827 4.832447 1.091408 1.766074 22 H 7.748274 7.587825 4.734993 1.098874 1.778510 23 H 4.874714 4.924592 3.059701 2.533750 2.267235 21 22 23 21 H 0.000000 22 H 1.775394 0.000000 23 H 3.530115 2.936293 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0269560 0.4726702 0.4309952 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8432285709 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.34D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.006117 0.019827 -0.019324 Rot= 0.999973 0.003706 -0.000460 0.006371 Ang= 0.85 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) = -479.916735847 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004074565 0.009497547 -0.000264984 2 6 -0.008573826 -0.021947868 -0.002592834 3 7 0.009179020 0.014928023 0.012155241 4 6 0.002343264 -0.005734979 -0.010709954 5 1 -0.000194967 -0.000021086 -0.000455907 6 1 0.000459072 0.000597607 -0.000319473 7 1 -0.000075153 -0.000324760 0.000257435 8 6 -0.000676686 0.001549051 -0.000711956 9 8 0.000567285 -0.000479854 -0.000156423 10 8 0.000025171 -0.000110940 0.000516218 11 6 -0.000181313 -0.000142387 -0.000133454 12 6 0.000075893 -0.000010233 0.000027751 13 1 0.000017265 0.000005297 0.000011110 14 1 -0.000095846 -0.000085558 0.000051300 15 1 -0.000043460 0.000120367 0.000030441 16 1 0.000091713 0.000094267 -0.000054020 17 1 0.000076472 -0.000106260 0.000009842 18 1 0.000499356 -0.000095886 0.000104173 19 6 -0.007281611 -0.000442010 0.000635007 20 1 -0.000356382 0.000024385 0.000736645 21 1 -0.000255408 -0.000014365 -0.000569925 22 1 0.000020440 0.000042832 0.000053059 23 1 0.000305135 0.002656810 0.001380709 ------------------------------------------------------------------- Cartesian Forces: Max 0.021947868 RMS 0.004417081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013749550 RMS 0.002337980 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00206 0.00576 0.00827 0.01037 Eigenvalues --- 0.01191 0.01872 0.02161 0.02559 0.02645 Eigenvalues --- 0.05358 0.05661 0.05713 0.05808 0.07224 Eigenvalues --- 0.07308 0.07371 0.07565 0.07707 0.11282 Eigenvalues --- 0.13626 0.14790 0.15237 0.15927 0.15968 Eigenvalues --- 0.16000 0.16002 0.16019 0.16059 0.16324 Eigenvalues --- 0.17048 0.17227 0.20682 0.21840 0.22032 Eigenvalues --- 0.22454 0.24038 0.25038 0.25138 0.26356 Eigenvalues --- 0.30933 0.33969 0.34257 0.34343 0.34392 Eigenvalues --- 0.34518 0.34585 0.34596 0.34613 0.34614 Eigenvalues --- 0.35054 0.35194 0.35427 0.36085 0.36917 Eigenvalues --- 0.37313 0.39293 0.39867 0.49986 0.53269 Eigenvalues --- 0.56783 0.963341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62679236D-03 EMin= 1.58480418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04329173 RMS(Int)= 0.00103042 Iteration 2 RMS(Cart)= 0.00156580 RMS(Int)= 0.00018616 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00018616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018616 Iteration 1 RMS(Cart)= 0.00006641 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00002599 Iteration 3 RMS(Cart)= 0.00001888 RMS(Int)= 0.00002928 Iteration 4 RMS(Cart)= 0.00001006 RMS(Int)= 0.00003139 Iteration 5 RMS(Cart)= 0.00000537 RMS(Int)= 0.00003259 Iteration 6 RMS(Cart)= 0.00000286 RMS(Int)= 0.00003326 Iteration 7 RMS(Cart)= 0.00000152 RMS(Int)= 0.00003362 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55215 -0.00060 0.00000 -0.00391 -0.00391 2.54825 R2 2.75686 0.00044 0.00000 0.00341 0.00341 2.76027 R3 2.04255 0.00036 0.00000 0.00069 0.00069 2.04324 R4 2.58768 0.00191 0.00000 0.01331 0.01331 2.60099 R5 2.05163 0.00075 0.00000 0.00130 0.00130 2.05293 R6 2.75743 0.00317 0.00000 0.00567 0.00567 2.76310 R7 2.76002 0.00200 0.00000 0.00439 0.00439 2.76441 R8 2.06081 -0.00040 0.00000 0.00068 0.00068 2.06149 R9 2.05794 0.00026 0.00000 -0.00166 -0.00166 2.05629 R10 2.07539 -0.00030 0.00000 -0.00108 -0.00108 2.07431 R11 2.29756 -0.00068 0.00000 -0.00148 -0.00148 2.29608 R12 2.57249 -0.00042 0.00000 -0.00157 -0.00157 2.57092 R13 2.72475 0.00006 0.00000 0.00076 0.00076 2.72551 R14 2.86143 -0.00013 0.00000 -0.00044 -0.00044 2.86099 R15 2.06357 -0.00014 0.00000 -0.00033 -0.00033 2.06324 R16 2.06347 -0.00012 0.00000 -0.00054 -0.00054 2.06293 R17 2.06464 -0.00002 0.00000 -0.00004 -0.00004 2.06460 R18 2.06340 -0.00014 0.00000 -0.00043 -0.00043 2.06297 R19 2.06335 -0.00013 0.00000 -0.00041 -0.00041 2.06295 R20 2.05764 0.00049 0.00000 -0.00033 -0.00033 2.05731 R21 2.06246 -0.00044 0.00000 -0.00048 -0.00048 2.06198 R22 2.07657 0.00006 0.00000 0.00013 0.00013 2.07670 A1 2.07644 0.00050 0.00000 0.00318 0.00318 2.07962 A2 2.15532 -0.00063 0.00000 -0.00236 -0.00236 2.15296 A3 2.05136 0.00013 0.00000 -0.00083 -0.00083 2.05053 A4 2.22881 -0.00029 0.00000 -0.00017 -0.00103 2.22777 A5 2.01639 0.00254 0.00000 0.01446 0.01361 2.03000 A6 2.01133 -0.00082 0.00000 0.00223 0.00136 2.01269 A7 2.08949 -0.00546 0.00000 -0.02535 -0.02510 2.06440 A8 2.05055 -0.00664 0.00000 -0.03331 -0.03311 2.01745 A9 1.90969 0.01375 0.00000 0.04646 0.04606 1.95576 A10 1.90721 -0.00002 0.00000 0.00139 0.00139 1.90860 A11 1.93064 0.00099 0.00000 0.00060 0.00060 1.93124 A12 1.94500 -0.00042 0.00000 -0.00345 -0.00345 1.94155 A13 1.88368 -0.00027 0.00000 -0.00010 -0.00010 1.88358 A14 1.89934 0.00003 0.00000 0.00011 0.00011 1.89945 A15 1.89670 -0.00033 0.00000 0.00153 0.00153 1.89823 A16 2.21018 -0.00008 0.00000 -0.00061 -0.00061 2.20957 A17 1.93475 -0.00009 0.00000 -0.00094 -0.00094 1.93381 A18 2.13823 0.00017 0.00000 0.00152 0.00152 2.13974 A19 2.02300 0.00006 0.00000 0.00089 0.00089 2.02390 A20 1.87944 0.00003 0.00000 0.00043 0.00043 1.87986 A21 1.89993 0.00001 0.00000 -0.00051 -0.00051 1.89942 A22 1.89986 -0.00005 0.00000 -0.00016 -0.00016 1.89970 A23 1.95308 -0.00001 0.00000 -0.00022 -0.00022 1.95286 A24 1.95354 0.00001 0.00000 0.00036 0.00036 1.95390 A25 1.87699 0.00000 0.00000 0.00007 0.00007 1.87706 A26 1.91544 0.00000 0.00000 0.00008 0.00008 1.91551 A27 1.93798 -0.00001 0.00000 -0.00013 -0.00013 1.93785 A28 1.93799 -0.00002 0.00000 -0.00004 -0.00004 1.93795 A29 1.88989 0.00000 0.00000 -0.00003 -0.00003 1.88987 A30 1.88984 0.00001 0.00000 0.00003 0.00003 1.88987 A31 1.89134 0.00001 0.00000 0.00009 0.00009 1.89144 A32 1.91557 0.00106 0.00000 0.00059 0.00059 1.91616 A33 1.90962 -0.00078 0.00000 -0.00374 -0.00374 1.90588 A34 1.96011 0.00000 0.00000 0.00129 0.00129 1.96140 A35 1.88840 -0.00018 0.00000 -0.00135 -0.00136 1.88704 A36 1.89838 -0.00036 0.00000 0.00316 0.00315 1.90153 A37 1.89027 0.00024 0.00000 -0.00002 -0.00002 1.89024 D1 2.99207 0.00384 0.00000 0.05388 0.05395 3.04602 D2 0.11028 -0.00295 0.00000 -0.02581 -0.02587 0.08440 D3 -0.16208 0.00355 0.00000 0.05284 0.05291 -0.10917 D4 -3.04388 -0.00323 0.00000 -0.02685 -0.02691 -3.07079 D5 0.00941 -0.00037 0.00000 0.00283 0.00283 0.01225 D6 -3.12526 0.00015 0.00000 0.00743 0.00743 -3.11784 D7 -3.12037 -0.00009 0.00000 0.00382 0.00383 -3.11654 D8 0.02814 0.00043 0.00000 0.00842 0.00842 0.03656 D9 0.83776 -0.01183 0.00000 0.00000 0.00000 0.83776 D10 -3.05848 -0.00394 0.00000 0.00220 0.00287 -3.05561 D11 -2.56299 -0.00464 0.00000 0.08104 0.08070 -2.48230 D12 -0.17605 0.00325 0.00000 0.08324 0.08357 -0.09248 D13 -2.96704 0.00020 0.00000 0.03841 0.03824 -2.92880 D14 -0.89563 0.00046 0.00000 0.03952 0.03935 -0.85628 D15 1.21647 0.00044 0.00000 0.03954 0.03937 1.25584 D16 0.87472 0.00013 0.00000 0.06484 0.06500 0.93972 D17 2.94613 0.00038 0.00000 0.06594 0.06611 3.01224 D18 -1.22496 0.00036 0.00000 0.06597 0.06614 -1.15882 D19 0.67664 -0.00015 0.00000 0.03685 0.03704 0.71368 D20 2.74624 -0.00020 0.00000 0.03330 0.03349 2.77974 D21 -1.43733 -0.00043 0.00000 0.03156 0.03175 -1.40558 D22 3.13564 0.00020 0.00000 0.01367 0.01348 -3.13406 D23 -1.07794 0.00015 0.00000 0.01013 0.00994 -1.06800 D24 1.02167 -0.00008 0.00000 0.00839 0.00819 1.02987 D25 3.13106 -0.00036 0.00000 -0.00484 -0.00484 3.12621 D26 -0.00395 0.00014 0.00000 -0.00046 -0.00046 -0.00441 D27 3.13884 -0.00000 0.00000 -0.00752 -0.00752 3.13133 D28 -1.02360 0.00001 0.00000 -0.00782 -0.00782 -1.03142 D29 1.01758 -0.00001 0.00000 -0.00812 -0.00812 1.00946 D30 3.14129 0.00002 0.00000 -0.00056 -0.00056 3.14073 D31 -1.05306 0.00002 0.00000 -0.00062 -0.00062 -1.05368 D32 1.05250 0.00002 0.00000 -0.00061 -0.00061 1.05189 D33 1.05399 -0.00000 0.00000 -0.00007 -0.00007 1.05392 D34 -3.14036 -0.00000 0.00000 -0.00014 -0.00014 -3.14049 D35 -1.03479 -0.00001 0.00000 -0.00013 -0.00013 -1.03492 D36 -1.05442 -0.00001 0.00000 -0.00026 -0.00026 -1.05469 D37 1.03441 -0.00001 0.00000 -0.00033 -0.00033 1.03409 D38 3.13998 -0.00002 0.00000 -0.00032 -0.00032 3.13966 Item Value Threshold Converged? Maximum Force 0.009979 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.155329 0.001800 NO RMS Displacement 0.043731 0.001200 NO Predicted change in Energy=-8.465948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028117 -0.149302 -0.050035 2 6 0 0.086414 -0.016158 1.290583 3 7 0 1.143937 -0.313925 2.119692 4 6 0 2.471541 0.176609 1.752571 5 1 0 3.222567 -0.313449 2.373743 6 1 0 2.692886 -0.056525 0.713003 7 1 0 2.547729 1.262361 1.894827 8 6 0 -1.234622 0.110642 -0.736675 9 8 0 -2.279894 0.458141 -0.223883 10 8 0 -1.109797 -0.102378 -2.074558 11 6 0 -2.301397 0.103657 -2.860565 12 6 0 -1.950851 -0.167813 -4.308157 13 1 0 -2.833407 -0.021799 -4.935391 14 1 0 -1.168148 0.509386 -4.655343 15 1 0 -1.602137 -1.193697 -4.441160 16 1 0 -3.082886 -0.567227 -2.498266 17 1 0 -2.650405 1.127037 -2.710222 18 1 0 0.877702 -0.429956 -0.657090 19 6 0 0.882953 -0.172959 3.552168 20 1 0 -0.109360 -0.555264 3.785376 21 1 0 1.613126 -0.761817 4.109585 22 1 0 0.951597 0.870753 3.889263 23 1 0 -0.850918 0.203683 1.793841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348474 0.000000 3 N 2.445377 1.376387 0.000000 4 C 3.053839 2.437093 1.462168 0.000000 5 H 4.013247 3.331227 2.094098 1.090895 0.000000 6 H 2.773414 2.670004 2.108144 1.088139 1.761996 7 H 3.481913 2.838625 2.122704 1.097678 1.779872 8 C 1.460670 2.423013 3.741208 4.465014 5.451705 9 O 2.392933 2.849207 4.220314 5.153811 6.133522 10 O 2.322875 3.572468 4.766110 5.248880 6.212996 11 C 3.659194 4.790410 6.070227 6.638320 7.621426 12 C 4.695558 5.959810 7.135566 7.510567 8.451820 13 H 5.663151 6.876637 8.104246 8.538775 9.496490 14 H 4.803518 6.099521 7.205878 7.376954 8.328474 15 H 4.799007 6.090212 7.166569 7.538893 8.396161 16 H 3.980808 4.970263 6.265439 7.033816 7.972428 17 H 3.984987 4.980312 6.308841 6.859604 7.900222 18 H 1.081238 2.142614 2.791928 2.952069 3.833786 19 C 3.702320 2.402880 1.462864 2.425770 2.623398 20 H 3.859285 2.559875 2.098452 3.365856 3.626696 21 H 4.493314 3.291448 2.092945 2.678252 2.409249 22 H 4.172697 2.878940 2.138186 2.712474 2.975978 23 H 2.072964 1.086366 2.086515 3.322826 4.146926 6 7 8 9 10 6 H 0.000000 7 H 1.776861 0.000000 8 C 4.189848 4.749467 0.000000 9 O 5.086372 5.333071 1.215033 0.000000 10 O 4.715188 5.567407 1.360474 2.260156 0.000000 11 C 6.143200 6.889874 2.376755 2.660491 1.442278 12 C 6.840229 7.794846 3.653218 4.145043 2.387597 13 H 7.902245 8.789628 4.494760 4.768126 3.340911 14 H 6.636789 7.568318 3.939463 4.569075 2.652944 15 H 6.804835 7.962307 3.944563 4.579667 2.652203 16 H 6.628167 7.372277 2.641739 2.620876 2.070915 17 H 6.455234 6.945889 2.632943 2.601265 2.070990 18 H 2.304669 3.487865 2.181855 3.308594 2.463062 19 C 3.369017 2.752889 4.791528 4.965930 5.969597 20 H 4.188174 3.733371 4.707292 4.670371 5.961947 21 H 3.633193 3.142599 5.688330 5.951710 6.789168 22 H 3.739059 2.584331 5.172681 5.246976 6.384630 23 H 3.714090 3.561151 2.561132 2.485545 3.889114 11 12 13 14 15 11 C 0.000000 12 C 1.513969 0.000000 13 H 2.145618 1.092542 0.000000 14 H 2.161041 1.091678 1.770219 0.000000 15 H 2.161105 1.091664 1.770207 1.770512 0.000000 16 H 1.091820 2.171806 2.509842 3.078685 2.521888 17 H 1.091657 2.172420 2.510914 2.522316 3.079094 18 H 3.904704 4.625983 5.678273 4.588452 4.588256 19 C 7.165177 8.355549 9.266760 8.487394 8.432727 20 H 7.029064 8.309422 9.151874 8.573229 8.385218 21 H 8.040867 9.160413 10.105982 9.283071 9.145474 22 H 7.531971 8.757884 9.643517 8.811027 8.954299 23 H 4.876206 6.211461 7.018808 6.464214 6.433680 16 17 18 19 20 16 H 0.000000 17 H 1.761390 0.000000 18 H 4.369786 4.368880 0.000000 19 C 7.245073 7.306993 4.217100 0.000000 20 H 6.951701 7.174945 4.552527 1.088682 0.000000 21 H 8.108890 8.261673 4.834478 1.091155 1.764861 22 H 7.690602 7.522852 4.729337 1.098944 1.780434 23 H 4.898792 4.937339 3.065402 2.497976 2.256573 21 22 23 21 H 0.000000 22 H 1.775231 0.000000 23 H 3.516586 2.843385 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9778608 0.4747155 0.4329063 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8674806546 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.64D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.007351 -0.008997 0.006291 Rot= 0.999996 0.000944 -0.000118 0.002686 Ang= 0.33 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 Symmetry not 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) = -479.917596163 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002994375 0.008096341 -0.000881454 2 6 -0.004745697 -0.016208928 -0.000679151 3 7 0.000320827 0.013783997 0.005343013 4 6 0.001137103 -0.006208698 -0.003640009 5 1 -0.000071115 0.000079216 -0.000042851 6 1 -0.000181773 0.000188605 -0.000089196 7 1 0.000179292 0.000165135 0.000040494 8 6 -0.000012827 -0.000007845 -0.000135649 9 8 0.000037880 -0.000017796 -0.000000415 10 8 0.000046141 0.000048018 0.000011234 11 6 -0.000094006 -0.000049894 0.000017156 12 6 0.000044442 0.000000462 0.000038230 13 1 0.000002305 0.000004787 0.000025176 14 1 0.000003991 0.000001199 -0.000009206 15 1 0.000002209 -0.000003223 -0.000002587 16 1 0.000019262 0.000009844 0.000029157 17 1 0.000027738 0.000032396 0.000012913 18 1 0.000191746 -0.000142964 0.000177858 19 6 0.000162059 -0.000317097 -0.000559140 20 1 -0.000056036 0.000012300 0.000079181 21 1 -0.000001107 0.000033096 0.000058426 22 1 -0.000084184 0.000120654 0.000058641 23 1 0.000077373 0.000380395 0.000148180 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208928 RMS 0.003030476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008040899 RMS 0.001204480 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 5 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.60D-04 DEPred=-8.47D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.0406D+00 6.4841D-01 Trust test= 1.02D+00 RLast= 2.16D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00206 0.00576 0.00828 0.01039 Eigenvalues --- 0.01191 0.01843 0.02160 0.02523 0.02603 Eigenvalues --- 0.05356 0.05662 0.05712 0.05808 0.07226 Eigenvalues --- 0.07300 0.07381 0.07580 0.07716 0.11286 Eigenvalues --- 0.13628 0.14854 0.15368 0.15930 0.15956 Eigenvalues --- 0.16000 0.16002 0.16020 0.16052 0.16326 Eigenvalues --- 0.17025 0.17218 0.20582 0.21444 0.22033 Eigenvalues --- 0.22193 0.24431 0.25033 0.25171 0.26456 Eigenvalues --- 0.30932 0.33999 0.34256 0.34341 0.34397 Eigenvalues --- 0.34518 0.34586 0.34596 0.34614 0.34614 Eigenvalues --- 0.35051 0.35192 0.35396 0.36069 0.36913 Eigenvalues --- 0.37480 0.39297 0.39910 0.49980 0.53271 Eigenvalues --- 0.56787 0.963331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67633842D-05 EMin= 1.59174155D-03 Quartic linear search produced a step of 0.09092. Iteration 1 RMS(Cart)= 0.02555384 RMS(Int)= 0.00072517 Iteration 2 RMS(Cart)= 0.00075048 RMS(Int)= 0.00002184 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002183 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54825 -0.00021 -0.00036 -0.00034 -0.00070 2.54755 R2 2.76027 -0.00006 0.00031 -0.00049 -0.00018 2.76008 R3 2.04324 0.00009 0.00006 0.00009 0.00015 2.04339 R4 2.60099 0.00013 0.00121 0.00029 0.00150 2.60250 R5 2.05293 0.00008 0.00012 0.00005 0.00017 2.05311 R6 2.76310 -0.00004 0.00052 -0.00178 -0.00127 2.76183 R7 2.76441 -0.00037 0.00040 -0.00326 -0.00287 2.76155 R8 2.06149 -0.00011 0.00006 0.00024 0.00031 2.06180 R9 2.05629 0.00001 -0.00015 -0.00107 -0.00122 2.05506 R10 2.07431 0.00018 -0.00010 0.00126 0.00117 2.07548 R11 2.29608 -0.00004 -0.00013 0.00010 -0.00004 2.29604 R12 2.57092 -0.00012 -0.00014 -0.00035 -0.00050 2.57043 R13 2.72551 -0.00007 0.00007 0.00004 0.00011 2.72562 R14 2.86099 -0.00004 -0.00004 -0.00017 -0.00021 2.86077 R15 2.06324 -0.00001 -0.00003 -0.00012 -0.00015 2.06309 R16 2.06293 0.00002 -0.00005 0.00016 0.00011 2.06305 R17 2.06460 -0.00002 -0.00000 -0.00006 -0.00006 2.06455 R18 2.06297 0.00001 -0.00004 0.00006 0.00002 2.06300 R19 2.06295 0.00000 -0.00004 0.00005 0.00001 2.06296 R20 2.05731 0.00006 -0.00003 0.00033 0.00030 2.05761 R21 2.06198 0.00001 -0.00004 0.00025 0.00021 2.06219 R22 2.07670 0.00013 0.00001 0.00085 0.00086 2.07756 A1 2.07962 0.00021 0.00029 0.00106 0.00135 2.08097 A2 2.15296 -0.00037 -0.00021 -0.00208 -0.00230 2.15066 A3 2.05053 0.00016 -0.00008 0.00109 0.00101 2.05154 A4 2.22777 -0.00059 -0.00009 -0.00136 -0.00156 2.22621 A5 2.03000 0.00111 0.00124 0.00223 0.00336 2.03336 A6 2.01269 0.00011 0.00012 0.00021 0.00023 2.01292 A7 2.06440 -0.00093 -0.00228 0.00583 0.00356 2.06795 A8 2.01745 -0.00035 -0.00301 0.00416 0.00115 2.01860 A9 1.95576 0.00288 0.00419 -0.00288 0.00125 1.95701 A10 1.90860 0.00003 0.00013 0.00148 0.00161 1.91021 A11 1.93124 -0.00016 0.00005 -0.00002 0.00003 1.93127 A12 1.94155 0.00021 -0.00031 0.00041 0.00010 1.94165 A13 1.88358 0.00014 -0.00001 0.00211 0.00210 1.88568 A14 1.89945 -0.00011 0.00001 -0.00251 -0.00250 1.89695 A15 1.89823 -0.00010 0.00014 -0.00148 -0.00134 1.89689 A16 2.20957 -0.00004 -0.00006 -0.00033 -0.00038 2.20918 A17 1.93381 0.00003 -0.00009 0.00036 0.00028 1.93409 A18 2.13974 0.00000 0.00014 -0.00002 0.00011 2.13986 A19 2.02390 -0.00018 0.00008 -0.00087 -0.00079 2.02310 A20 1.87986 -0.00006 0.00004 -0.00055 -0.00051 1.87935 A21 1.89942 0.00000 -0.00005 -0.00009 -0.00014 1.89928 A22 1.89970 -0.00000 -0.00001 -0.00055 -0.00057 1.89913 A23 1.95286 0.00004 -0.00002 0.00075 0.00073 1.95358 A24 1.95390 0.00002 0.00003 0.00008 0.00012 1.95402 A25 1.87706 -0.00000 0.00001 0.00032 0.00032 1.87738 A26 1.91551 -0.00003 0.00001 -0.00031 -0.00031 1.91521 A27 1.93785 0.00002 -0.00001 0.00023 0.00022 1.93807 A28 1.93795 0.00001 -0.00000 0.00006 0.00005 1.93800 A29 1.88987 0.00001 -0.00000 -0.00003 -0.00003 1.88984 A30 1.88987 0.00001 0.00000 0.00003 0.00003 1.88990 A31 1.89144 -0.00001 0.00001 0.00002 0.00003 1.89147 A32 1.91616 0.00007 0.00005 0.00175 0.00180 1.91796 A33 1.90588 0.00008 -0.00034 0.00115 0.00081 1.90669 A34 1.96140 0.00001 0.00012 0.00010 0.00022 1.96162 A35 1.88704 -0.00005 -0.00012 -0.00076 -0.00089 1.88615 A36 1.90153 -0.00009 0.00029 -0.00104 -0.00075 1.90078 A37 1.89024 -0.00003 -0.00000 -0.00128 -0.00128 1.88896 D1 3.04602 0.00229 0.00490 0.00447 0.00939 3.05541 D2 0.08440 -0.00218 -0.00235 -0.00319 -0.00555 0.07885 D3 -0.10917 0.00231 0.00481 0.01076 0.01558 -0.09359 D4 -3.07079 -0.00216 -0.00245 0.00310 0.00064 -3.07015 D5 0.01225 -0.00000 0.00026 0.00193 0.00219 0.01443 D6 -3.11784 -0.00001 0.00068 0.00089 0.00157 -3.11627 D7 -3.11654 -0.00001 0.00035 -0.00397 -0.00363 -3.12017 D8 0.03656 -0.00003 0.00077 -0.00501 -0.00425 0.03231 D9 0.83776 -0.00804 0.00000 0.00000 -0.00000 0.83776 D10 -3.05561 -0.00477 0.00026 0.00792 0.00825 -3.04736 D11 -2.48230 -0.00351 0.00734 0.00777 0.01507 -2.46723 D12 -0.09248 -0.00024 0.00760 0.01570 0.02332 -0.06916 D13 -2.92880 0.00103 0.00348 0.06184 0.06530 -2.86350 D14 -0.85628 0.00112 0.00358 0.06534 0.06891 -0.78737 D15 1.25584 0.00102 0.00358 0.06373 0.06730 1.32314 D16 0.93972 -0.00089 0.00591 0.05149 0.05741 0.99713 D17 3.01224 -0.00080 0.00601 0.05500 0.06102 3.07326 D18 -1.15882 -0.00090 0.00601 0.05339 0.05941 -1.09941 D19 0.71368 -0.00078 0.00337 0.00589 0.00928 0.72295 D20 2.77974 -0.00075 0.00305 0.00668 0.00975 2.78948 D21 -1.40558 -0.00072 0.00289 0.00592 0.00882 -1.39676 D22 -3.13406 0.00078 0.00123 0.01679 0.01799 -3.11607 D23 -1.06800 0.00081 0.00090 0.01758 0.01846 -1.04954 D24 1.02987 0.00084 0.00074 0.01681 0.01754 1.04741 D25 3.12621 0.00001 -0.00044 0.00063 0.00019 3.12640 D26 -0.00441 -0.00000 -0.00004 -0.00036 -0.00040 -0.00481 D27 3.13133 0.00001 -0.00068 0.00705 0.00637 3.13769 D28 -1.03142 0.00002 -0.00071 0.00758 0.00687 -1.02456 D29 1.00946 0.00002 -0.00074 0.00760 0.00686 1.01633 D30 3.14073 0.00001 -0.00005 0.00063 0.00057 3.14130 D31 -1.05368 0.00000 -0.00006 0.00053 0.00048 -1.05321 D32 1.05189 0.00001 -0.00006 0.00076 0.00070 1.05259 D33 1.05392 0.00002 -0.00001 0.00064 0.00064 1.05456 D34 -3.14049 0.00001 -0.00001 0.00055 0.00054 -3.13995 D35 -1.03492 0.00002 -0.00001 0.00078 0.00076 -1.03416 D36 -1.05469 -0.00002 -0.00002 -0.00036 -0.00038 -1.05507 D37 1.03409 -0.00003 -0.00003 -0.00045 -0.00048 1.03361 D38 3.13966 -0.00002 -0.00003 -0.00023 -0.00025 3.13940 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.131542 0.001800 NO RMS Displacement 0.025577 0.001200 NO Predicted change in Energy=-2.821727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025125 -0.150290 -0.048959 2 6 0 0.083189 -0.015236 1.291107 3 7 0 1.143777 -0.308727 2.119143 4 6 0 2.470381 0.183889 1.753860 5 1 0 3.227650 -0.351694 2.328404 6 1 0 2.665589 0.013084 0.697755 7 1 0 2.566728 1.258317 1.960195 8 6 0 -1.234728 0.115053 -0.738626 9 8 0 -2.278340 0.471279 -0.228493 10 8 0 -1.109302 -0.103140 -2.075351 11 6 0 -2.299022 0.108169 -2.862911 12 6 0 -1.950828 -0.179008 -4.307920 13 1 0 -2.831738 -0.028964 -4.936460 14 1 0 -1.161043 0.487033 -4.660648 15 1 0 -1.612900 -1.209583 -4.432270 16 1 0 -3.087064 -0.551499 -2.494496 17 1 0 -2.637059 1.136498 -2.721081 18 1 0 0.873636 -0.442231 -0.652322 19 6 0 0.883347 -0.178631 3.551201 20 1 0 -0.101507 -0.578972 3.786500 21 1 0 1.624830 -0.756326 4.105577 22 1 0 0.934654 0.864992 3.893104 23 1 0 -0.850628 0.215987 1.795996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 N 2.444822 1.377182 0.000000 4 C 3.056323 2.439770 1.461499 0.000000 5 H 3.993568 3.328187 2.094794 1.091057 0.000000 6 H 2.748877 2.649841 2.107087 1.087492 1.762950 7 H 3.532793 2.870119 2.122659 1.098295 1.778913 8 C 1.460574 2.423570 3.742154 4.465989 5.434826 9 O 2.392599 2.850034 4.222640 5.153898 6.126249 10 O 2.322802 3.572506 4.765754 5.249702 6.185789 11 C 3.658796 4.790201 6.070217 6.638337 7.596403 12 C 4.695100 5.959290 7.134462 7.511588 8.419456 13 H 5.662513 6.876014 8.103365 8.539213 9.465653 14 H 4.804254 6.101129 7.204929 7.377334 8.295236 15 H 4.797775 6.087711 7.164623 7.542092 8.359044 16 H 3.978359 4.966776 6.264553 7.033813 7.948327 17 H 3.985384 4.982358 6.309609 6.857004 7.880788 18 H 1.081318 2.141039 2.787798 2.954883 3.799251 19 C 3.701149 2.403118 1.461348 2.424980 2.649705 20 H 3.861418 2.564937 2.098534 3.365737 3.641563 21 H 4.492940 3.293496 2.092290 2.670119 2.427160 22 H 4.171080 2.875793 2.137355 2.720060 3.030914 23 H 2.074840 1.086458 2.087439 3.321431 4.151875 6 7 8 9 10 6 H 0.000000 7 H 1.775988 0.000000 8 C 4.157650 4.800183 0.000000 9 O 5.050773 5.374427 1.215014 0.000000 10 O 4.685448 5.626046 1.360211 2.259976 0.000000 11 C 6.110216 6.946994 2.375996 2.659405 1.442337 12 C 6.812120 7.858974 3.652278 4.143894 2.387108 13 H 7.871896 8.852366 4.493661 4.766701 3.340394 14 H 6.601532 7.637194 3.940312 4.570842 2.652309 15 H 6.790989 8.026421 3.942167 4.576008 2.651960 16 H 6.603199 7.421932 2.637901 2.614360 2.070809 17 H 6.408476 7.000613 2.634390 2.604648 2.070679 18 H 2.289348 3.547347 2.182478 3.308940 2.464150 19 C 3.369762 2.725782 4.793235 4.970386 5.969458 20 H 4.188997 3.718938 4.716209 4.686342 5.966856 21 H 3.645329 3.090085 5.692335 5.960362 6.790140 22 H 3.732578 2.560177 5.169289 5.240792 6.382593 23 H 3.689320 3.576553 2.565547 2.490400 3.893082 11 12 13 14 15 11 C 0.000000 12 C 1.513856 0.000000 13 H 2.145273 1.092511 0.000000 14 H 2.161109 1.091690 1.770183 0.000000 15 H 2.161046 1.091669 1.770207 1.770547 0.000000 16 H 1.091742 2.172162 2.510263 3.079013 2.522142 17 H 1.091717 2.172447 2.510798 2.522369 3.079150 18 H 3.905817 4.627124 5.679298 4.590221 4.589085 19 C 7.165931 8.354539 9.266318 8.488646 8.427925 20 H 7.036754 8.312617 9.156785 8.579820 8.380344 21 H 8.043867 9.159998 10.106853 9.281904 9.142383 22 H 7.528160 8.756297 9.640854 8.814845 8.950182 23 H 4.880050 6.214842 7.022162 6.469782 6.434642 16 17 18 19 20 16 H 0.000000 17 H 1.761585 0.000000 18 H 4.369518 4.370026 0.000000 19 C 7.242489 7.311932 4.211791 0.000000 20 H 6.954511 7.191695 4.546729 1.088842 0.000000 21 H 8.112020 8.267390 4.827065 1.091266 1.764512 22 H 7.679980 7.521854 4.730059 1.099400 1.780457 23 H 4.898878 4.943952 3.066040 2.498627 2.270517 21 22 23 21 H 0.000000 22 H 1.774869 0.000000 23 H 3.522421 2.829541 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9770140 0.4745347 0.4329585 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8704244532 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.69D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000322 0.002066 -0.001069 Rot= 1.000000 0.000571 0.000120 0.000693 Ang= 0.10 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 Symmetry not 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) = -479.917624804 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002795489 0.007423187 -0.000937903 2 6 -0.003784814 -0.014737484 -0.000070236 3 7 -0.000384364 0.013108515 0.004329438 4 6 0.001328631 -0.005764379 -0.003247125 5 1 0.000064655 0.000066106 -0.000009075 6 1 -0.000110474 -0.000009278 -0.000167642 7 1 -0.000089816 -0.000012216 -0.000054373 8 6 0.000087933 0.000040418 0.000066806 9 8 -0.000023163 -0.000003178 0.000027149 10 8 -0.000008888 -0.000008333 -0.000019693 11 6 0.000063011 -0.000004514 0.000008410 12 6 -0.000037055 0.000001335 -0.000027147 13 1 -0.000002704 -0.000002226 -0.000021098 14 1 -0.000003781 -0.000000561 0.000010738 15 1 -0.000000654 0.000003198 0.000004236 16 1 -0.000010044 0.000007297 -0.000018891 17 1 -0.000019323 -0.000002966 -0.000015351 18 1 0.000115299 -0.000020731 0.000069738 19 6 0.000080777 -0.000043783 0.000160718 20 1 -0.000007859 0.000008068 -0.000060343 21 1 0.000001075 -0.000003754 -0.000016501 22 1 -0.000025016 -0.000027853 -0.000034801 23 1 -0.000028917 -0.000016870 0.000022947 ------------------------------------------------------------------- Cartesian Forces: Max 0.014737484 RMS 0.002776006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007631211 RMS 0.001138687 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 5 out of 31 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 1 2 3 DE= -2.86D-05 DEPred=-2.82D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0905D+00 4.9093D-01 Trust test= 1.02D+00 RLast= 1.64D-01 DXMaxT set to 6.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00175 0.00204 0.00576 0.00824 0.01005 Eigenvalues --- 0.01193 0.01837 0.02159 0.02441 0.02615 Eigenvalues --- 0.05360 0.05661 0.05715 0.05810 0.07216 Eigenvalues --- 0.07282 0.07374 0.07587 0.07706 0.11290 Eigenvalues --- 0.13626 0.14870 0.15350 0.15785 0.15943 Eigenvalues --- 0.16000 0.16003 0.16022 0.16090 0.16321 Eigenvalues --- 0.17105 0.17252 0.20172 0.21087 0.22046 Eigenvalues --- 0.22150 0.24428 0.25027 0.25164 0.26286 Eigenvalues --- 0.30939 0.34024 0.34259 0.34374 0.34384 Eigenvalues --- 0.34519 0.34585 0.34596 0.34614 0.34614 Eigenvalues --- 0.35060 0.35199 0.35362 0.36047 0.36905 Eigenvalues --- 0.37510 0.39335 0.39919 0.50213 0.53283 Eigenvalues --- 0.56816 0.963371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.31031405D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87810 0.12190 Iteration 1 RMS(Cart)= 0.00462434 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54755 -0.00002 0.00008 -0.00009 -0.00001 2.54754 R2 2.76008 -0.00004 0.00002 -0.00005 -0.00003 2.76005 R3 2.04339 0.00006 -0.00002 0.00014 0.00012 2.04352 R4 2.60250 -0.00036 -0.00018 -0.00030 -0.00048 2.60201 R5 2.05311 0.00003 -0.00002 0.00012 0.00010 2.05321 R6 2.76183 0.00002 0.00015 0.00010 0.00025 2.76209 R7 2.76155 0.00003 0.00035 -0.00035 -0.00000 2.76154 R8 2.06180 0.00001 -0.00004 -0.00002 -0.00006 2.06174 R9 2.05506 0.00014 0.00015 0.00036 0.00051 2.05557 R10 2.07548 -0.00003 -0.00014 -0.00001 -0.00015 2.07533 R11 2.29604 0.00003 0.00000 0.00000 0.00001 2.29605 R12 2.57043 0.00008 0.00006 0.00009 0.00015 2.57057 R13 2.72562 0.00004 -0.00001 0.00015 0.00013 2.72576 R14 2.86077 0.00002 0.00003 0.00005 0.00008 2.86085 R15 2.06309 -0.00000 0.00002 -0.00002 -0.00000 2.06309 R16 2.06305 0.00000 -0.00001 0.00000 -0.00001 2.06304 R17 2.06455 0.00001 0.00001 0.00003 0.00004 2.06459 R18 2.06300 -0.00001 -0.00000 -0.00002 -0.00002 2.06298 R19 2.06296 -0.00000 -0.00000 -0.00001 -0.00001 2.06294 R20 2.05761 -0.00001 -0.00004 0.00002 -0.00002 2.05759 R21 2.06219 -0.00001 -0.00003 -0.00001 -0.00004 2.06215 R22 2.07756 -0.00004 -0.00010 -0.00001 -0.00011 2.07745 A1 2.08097 0.00007 -0.00016 0.00061 0.00045 2.08141 A2 2.15066 -0.00016 0.00028 -0.00132 -0.00103 2.14963 A3 2.05154 0.00009 -0.00012 0.00071 0.00058 2.05212 A4 2.22621 -0.00034 0.00019 -0.00267 -0.00247 2.22374 A5 2.03336 0.00076 -0.00041 0.00185 0.00144 2.03480 A6 2.01292 0.00009 -0.00003 0.00112 0.00110 2.01402 A7 2.06795 -0.00076 -0.00043 -0.00081 -0.00124 2.06671 A8 2.01860 -0.00039 -0.00014 0.00068 0.00055 2.01915 A9 1.95701 0.00265 -0.00015 0.00168 0.00153 1.95854 A10 1.91021 0.00021 -0.00020 0.00180 0.00160 1.91181 A11 1.93127 -0.00020 -0.00000 -0.00116 -0.00117 1.93010 A12 1.94165 -0.00011 -0.00001 -0.00081 -0.00082 1.94083 A13 1.88568 0.00006 -0.00026 0.00087 0.00061 1.88629 A14 1.89695 0.00001 0.00030 0.00002 0.00033 1.89728 A15 1.89689 0.00004 0.00016 -0.00066 -0.00050 1.89639 A16 2.20918 -0.00002 0.00005 -0.00019 -0.00014 2.20905 A17 1.93409 0.00000 -0.00003 0.00009 0.00005 1.93415 A18 2.13986 0.00002 -0.00001 0.00010 0.00008 2.13994 A19 2.02310 0.00008 0.00010 0.00030 0.00040 2.02350 A20 1.87935 0.00004 0.00006 0.00021 0.00028 1.87963 A21 1.89928 -0.00000 0.00002 0.00007 0.00009 1.89937 A22 1.89913 0.00000 0.00007 0.00010 0.00016 1.89930 A23 1.95358 -0.00002 -0.00009 -0.00013 -0.00022 1.95336 A24 1.95402 -0.00002 -0.00001 -0.00014 -0.00015 1.95387 A25 1.87738 0.00000 -0.00004 -0.00010 -0.00014 1.87725 A26 1.91521 0.00003 0.00004 0.00018 0.00022 1.91542 A27 1.93807 -0.00002 -0.00003 -0.00010 -0.00013 1.93794 A28 1.93800 -0.00001 -0.00001 -0.00005 -0.00006 1.93795 A29 1.88984 -0.00000 0.00000 -0.00001 -0.00001 1.88983 A30 1.88990 -0.00001 -0.00000 -0.00001 -0.00001 1.88989 A31 1.89147 0.00001 -0.00000 -0.00001 -0.00001 1.89146 A32 1.91796 -0.00008 -0.00022 -0.00049 -0.00070 1.91725 A33 1.90669 0.00000 -0.00010 0.00008 -0.00002 1.90667 A34 1.96162 -0.00001 -0.00003 0.00009 0.00006 1.96168 A35 1.88615 0.00004 0.00011 0.00013 0.00024 1.88639 A36 1.90078 0.00002 0.00009 -0.00004 0.00005 1.90083 A37 1.88896 0.00003 0.00016 0.00024 0.00040 1.88936 D1 3.05541 0.00204 -0.00114 0.00309 0.00195 3.05736 D2 0.07885 -0.00198 0.00068 0.00062 0.00130 0.08016 D3 -0.09359 0.00201 -0.00190 0.00302 0.00112 -0.09247 D4 -3.07015 -0.00201 -0.00008 0.00055 0.00048 -3.06967 D5 0.01443 -0.00002 -0.00027 -0.00064 -0.00091 0.01353 D6 -3.11627 -0.00001 -0.00019 -0.00056 -0.00075 -3.11702 D7 -3.12017 0.00000 0.00044 -0.00056 -0.00012 -3.12029 D8 0.03231 0.00001 0.00052 -0.00048 0.00004 0.03235 D9 0.83776 -0.00763 0.00000 0.00000 0.00000 0.83776 D10 -3.04736 -0.00456 -0.00101 0.00275 0.00175 -3.04561 D11 -2.46723 -0.00360 -0.00184 0.00250 0.00067 -2.46656 D12 -0.06916 -0.00053 -0.00284 0.00526 0.00242 -0.06674 D13 -2.86350 0.00089 -0.00796 -0.00045 -0.00841 -2.87191 D14 -0.78737 0.00097 -0.00840 0.00103 -0.00737 -0.79474 D15 1.32314 0.00082 -0.00820 -0.00114 -0.00934 1.31380 D16 0.99713 -0.00092 -0.00700 -0.00276 -0.00976 0.98737 D17 3.07326 -0.00085 -0.00744 -0.00128 -0.00872 3.06454 D18 -1.09941 -0.00100 -0.00724 -0.00346 -0.01070 -1.11011 D19 0.72295 -0.00079 -0.00113 0.00133 0.00020 0.72316 D20 2.78948 -0.00078 -0.00119 0.00125 0.00006 2.78954 D21 -1.39676 -0.00075 -0.00108 0.00167 0.00059 -1.39617 D22 -3.11607 0.00076 -0.00219 0.00291 0.00071 -3.11536 D23 -1.04954 0.00077 -0.00225 0.00282 0.00057 -1.04897 D24 1.04741 0.00080 -0.00214 0.00324 0.00110 1.04851 D25 3.12640 -0.00000 -0.00002 0.00003 0.00001 3.12641 D26 -0.00481 0.00000 0.00005 0.00011 0.00016 -0.00465 D27 3.13769 -0.00000 -0.00078 -0.00002 -0.00080 3.13690 D28 -1.02456 -0.00000 -0.00084 -0.00001 -0.00085 -1.02541 D29 1.01633 -0.00000 -0.00084 -0.00004 -0.00088 1.01545 D30 3.14130 -0.00000 -0.00007 -0.00004 -0.00011 3.14120 D31 -1.05321 0.00000 -0.00006 0.00000 -0.00006 -1.05326 D32 1.05259 -0.00001 -0.00009 -0.00011 -0.00020 1.05239 D33 1.05456 -0.00001 -0.00008 -0.00018 -0.00026 1.05429 D34 -3.13995 -0.00001 -0.00007 -0.00015 -0.00021 -3.14017 D35 -1.03416 -0.00002 -0.00009 -0.00026 -0.00036 -1.03451 D36 -1.05507 0.00002 0.00005 0.00014 0.00018 -1.05488 D37 1.03361 0.00002 0.00006 0.00017 0.00023 1.03384 D38 3.13940 0.00001 0.00003 0.00006 0.00009 3.13949 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.024948 0.001800 NO RMS Displacement 0.004626 0.001200 NO Predicted change in Energy=-2.590713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022869 -0.151363 -0.046082 2 6 0 0.080603 -0.014850 1.293848 3 7 0 1.142610 -0.308405 2.119616 4 6 0 2.468026 0.184545 1.749963 5 1 0 3.227986 -0.343579 2.327791 6 1 0 2.661868 0.006058 0.694601 7 1 0 2.560616 1.260967 1.946993 8 6 0 -1.235857 0.115497 -0.737182 9 8 0 -2.279398 0.473530 -0.228159 10 8 0 -1.109488 -0.103747 -2.073726 11 6 0 -2.297887 0.108802 -2.863076 12 6 0 -1.948278 -0.178778 -4.307706 13 1 0 -2.828187 -0.027914 -4.937489 14 1 0 -1.157371 0.486473 -4.659378 15 1 0 -1.611172 -1.209675 -4.431555 16 1 0 -3.087222 -0.549986 -2.495865 17 1 0 -2.635197 1.137449 -2.721865 18 1 0 0.871947 -0.445039 -0.647919 19 6 0 0.885249 -0.180317 3.552407 20 1 0 -0.098804 -0.582037 3.788662 21 1 0 1.628409 -0.758111 4.104386 22 1 0 0.935942 0.862900 3.895454 23 1 0 -0.852516 0.217580 1.799590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348102 0.000000 3 N 2.443098 1.376926 0.000000 4 C 3.052442 2.438768 1.461633 0.000000 5 H 3.993119 3.329133 2.096036 1.091027 0.000000 6 H 2.745488 2.649993 2.106585 1.087760 1.763533 7 H 3.522383 2.864397 2.122137 1.098215 1.779033 8 C 1.460557 2.423869 3.741403 4.461996 5.434217 9 O 2.392504 2.850373 4.222986 5.151166 6.126323 10 O 2.322895 3.572782 4.764236 5.244265 6.184218 11 C 3.659105 4.790879 6.069456 6.633234 7.595066 12 C 4.695489 5.959919 7.133082 7.505404 8.417285 13 H 5.663004 6.876829 8.102384 8.533288 9.463676 14 H 4.804404 6.101213 7.202534 7.369824 8.291011 15 H 4.798176 6.088509 7.163340 7.536237 8.358010 16 H 3.979071 4.968240 6.265182 7.030460 7.949347 17 H 3.985745 4.982902 6.308903 6.851872 7.878413 18 H 1.081382 2.140502 2.784094 2.948505 3.796850 19 C 3.700494 2.403315 1.461346 2.426338 2.648539 20 H 3.860769 2.564758 2.098022 3.366386 3.641227 21 H 4.491357 3.293519 2.092260 2.671492 2.426267 22 H 4.171107 2.875831 2.137350 2.722238 3.027643 23 H 2.075794 1.086513 2.087967 3.321078 4.152637 6 7 8 9 10 6 H 0.000000 7 H 1.775820 0.000000 8 C 4.153822 4.788539 0.000000 9 O 5.048378 5.364427 1.215018 0.000000 10 O 4.679617 5.612333 1.360289 2.260100 0.000000 11 C 6.104653 6.933202 2.376421 2.660104 1.442409 12 C 6.805195 7.843739 3.652777 4.144617 2.387439 13 H 7.865258 8.837222 4.494291 4.767640 3.340780 14 H 6.594124 7.620197 3.940482 4.571084 2.652592 15 H 6.783388 8.012101 3.942757 4.576925 2.652192 16 H 6.598507 7.410574 2.638823 2.615847 2.070933 17 H 6.403997 6.986413 2.634673 2.604985 2.070855 18 H 2.282469 3.534915 2.182890 3.309221 2.464851 19 C 3.370188 2.731576 4.794494 4.973448 5.969775 20 H 4.188123 3.723025 4.718337 4.690849 5.968068 21 H 3.643985 3.098391 5.692802 5.963124 6.789208 22 H 3.736102 2.567980 5.170748 5.243491 6.383517 23 H 3.690073 3.572094 2.567603 2.492643 3.895107 11 12 13 14 15 11 C 0.000000 12 C 1.513897 0.000000 13 H 2.145483 1.092532 0.000000 14 H 2.161044 1.091680 1.770188 0.000000 15 H 2.161038 1.091663 1.770213 1.770524 0.000000 16 H 1.091740 2.172040 2.510216 3.078857 2.522065 17 H 1.091711 2.172373 2.510837 2.522240 3.079068 18 H 3.906598 4.628023 5.680263 4.591039 4.589820 19 C 7.167591 8.355253 9.267748 8.488245 8.428247 20 H 7.039804 8.314706 9.159819 8.580888 8.381715 21 H 8.044431 9.159236 10.106925 9.279715 9.141175 22 H 7.530208 8.757605 9.642773 8.815259 8.951113 23 H 4.882764 6.217464 7.025081 6.471746 6.437374 16 17 18 19 20 16 H 0.000000 17 H 1.761488 0.000000 18 H 4.370462 4.370993 0.000000 19 C 7.245604 7.314133 4.208681 0.000000 20 H 6.958947 7.195615 4.543608 1.088832 0.000000 21 H 8.114420 8.268566 4.822308 1.091244 1.764638 22 H 7.683166 7.524448 4.728323 1.099341 1.780434 23 H 4.902448 4.946480 3.066454 2.500104 2.272416 21 22 23 21 H 0.000000 22 H 1.775060 0.000000 23 H 3.524067 2.829782 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9732288 0.4747383 0.4331155 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8919743901 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.72D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000730 0.000138 0.000976 Rot= 1.000000 0.000032 0.000026 0.000103 Ang= 0.01 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 Symmetry not 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) = -479.917626993 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002627456 0.007520459 -0.001026286 2 6 -0.003724894 -0.014820625 -0.000245220 3 7 -0.000158374 0.012882475 0.004600697 4 6 0.001145604 -0.005597967 -0.003448643 5 1 -0.000065977 -0.000026370 -0.000003571 6 1 -0.000003576 0.000007359 0.000034425 7 1 0.000020053 0.000029242 -0.000006501 8 6 0.000065484 -0.000018210 0.000038165 9 8 -0.000017434 0.000007459 0.000001928 10 8 -0.000015984 -0.000000820 -0.000063629 11 6 0.000018510 0.000001000 0.000041851 12 6 0.000011437 -0.000002525 0.000004942 13 1 0.000000145 0.000001411 0.000009823 14 1 0.000002880 0.000000601 -0.000002467 15 1 0.000001341 -0.000002065 -0.000001795 16 1 -0.000001929 -0.000003793 0.000005847 17 1 0.000001468 0.000005839 0.000003277 18 1 0.000015929 0.000003052 0.000040008 19 6 0.000093121 0.000016456 0.000022101 20 1 -0.000008558 0.000012537 -0.000003502 21 1 -0.000009972 0.000006417 -0.000000046 22 1 -0.000009444 -0.000000058 0.000009071 23 1 0.000012715 -0.000021874 -0.000010476 ------------------------------------------------------------------- Cartesian Forces: Max 0.014820625 RMS 0.002771035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007568761 RMS 0.001126030 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 5 out of 31 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 1 2 3 4 DE= -2.19D-06 DEPred=-2.59D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.0905D+00 6.9915D-02 Trust test= 8.45D-01 RLast= 2.33D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00178 0.00208 0.00576 0.00830 0.01058 Eigenvalues --- 0.01193 0.01845 0.02158 0.02443 0.02608 Eigenvalues --- 0.05358 0.05662 0.05721 0.05809 0.07183 Eigenvalues --- 0.07285 0.07469 0.07561 0.07721 0.11290 Eigenvalues --- 0.13627 0.14862 0.15253 0.15439 0.15950 Eigenvalues --- 0.16000 0.16002 0.16022 0.16302 0.16653 Eigenvalues --- 0.17220 0.17455 0.20680 0.21060 0.22037 Eigenvalues --- 0.22709 0.23371 0.24974 0.25189 0.26270 Eigenvalues --- 0.30943 0.34029 0.34257 0.34346 0.34473 Eigenvalues --- 0.34521 0.34590 0.34604 0.34613 0.34635 Eigenvalues --- 0.35109 0.35236 0.35299 0.36074 0.36903 Eigenvalues --- 0.37514 0.39274 0.39935 0.49800 0.53274 Eigenvalues --- 0.56537 0.963301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.98776292D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69275 0.28798 0.01927 Iteration 1 RMS(Cart)= 0.00086700 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54754 0.00007 0.00002 0.00013 0.00014 2.54769 R2 2.76005 -0.00008 0.00001 -0.00023 -0.00022 2.75983 R3 2.04352 -0.00001 -0.00004 0.00002 -0.00002 2.04350 R4 2.60201 -0.00007 0.00012 -0.00032 -0.00020 2.60181 R5 2.05321 -0.00002 -0.00004 -0.00000 -0.00004 2.05317 R6 2.76209 -0.00002 -0.00005 0.00003 -0.00002 2.76206 R7 2.76154 0.00002 0.00006 0.00002 0.00007 2.76162 R8 2.06174 -0.00004 0.00001 -0.00008 -0.00007 2.06167 R9 2.05557 -0.00004 -0.00013 0.00005 -0.00008 2.05549 R10 2.07533 0.00003 0.00002 0.00005 0.00007 2.07540 R11 2.29605 0.00002 -0.00000 0.00003 0.00003 2.29608 R12 2.57057 0.00000 -0.00004 0.00007 0.00004 2.57061 R13 2.72576 -0.00006 -0.00004 -0.00010 -0.00015 2.72561 R14 2.86085 -0.00001 -0.00002 0.00001 -0.00001 2.86084 R15 2.06309 0.00001 0.00000 0.00001 0.00001 2.06310 R16 2.06304 0.00001 0.00000 0.00002 0.00002 2.06305 R17 2.06459 -0.00001 -0.00001 -0.00000 -0.00001 2.06457 R18 2.06298 0.00000 0.00001 0.00000 0.00001 2.06298 R19 2.06294 0.00000 0.00000 0.00000 0.00001 2.06295 R20 2.05759 0.00000 0.00000 0.00001 0.00001 2.05761 R21 2.06215 -0.00001 0.00001 -0.00002 -0.00002 2.06214 R22 2.07745 0.00000 0.00002 -0.00002 -0.00000 2.07745 A1 2.08141 0.00003 -0.00016 0.00025 0.00008 2.08149 A2 2.14963 -0.00006 0.00036 -0.00066 -0.00030 2.14933 A3 2.05212 0.00003 -0.00020 0.00042 0.00022 2.05234 A4 2.22374 0.00020 0.00079 -0.00066 0.00013 2.22387 A5 2.03480 0.00049 -0.00051 0.00037 -0.00014 2.03466 A6 2.01402 -0.00016 -0.00034 0.00027 -0.00007 2.01395 A7 2.06671 -0.00050 0.00031 -0.00011 0.00021 2.06692 A8 2.01915 -0.00046 -0.00019 0.00044 0.00025 2.01939 A9 1.95854 0.00243 -0.00049 -0.00012 -0.00061 1.95793 A10 1.91181 -0.00010 -0.00052 0.00006 -0.00046 1.91135 A11 1.93010 0.00001 0.00036 -0.00027 0.00009 1.93019 A12 1.94083 0.00005 0.00025 -0.00006 0.00019 1.94102 A13 1.88629 0.00002 -0.00023 0.00027 0.00004 1.88633 A14 1.89728 0.00003 -0.00005 0.00019 0.00014 1.89742 A15 1.89639 -0.00001 0.00018 -0.00017 0.00001 1.89640 A16 2.20905 0.00000 0.00005 -0.00003 0.00002 2.20907 A17 1.93415 0.00001 -0.00002 0.00005 0.00003 1.93417 A18 2.13994 -0.00001 -0.00003 -0.00002 -0.00005 2.13989 A19 2.02350 -0.00006 -0.00011 -0.00011 -0.00022 2.02329 A20 1.87963 -0.00002 -0.00007 -0.00001 -0.00009 1.87954 A21 1.89937 0.00000 -0.00002 0.00003 0.00000 1.89938 A22 1.89930 0.00000 -0.00004 0.00004 0.00000 1.89930 A23 1.95336 0.00001 0.00005 -0.00002 0.00004 1.95340 A24 1.95387 0.00001 0.00004 -0.00002 0.00002 1.95389 A25 1.87725 -0.00000 0.00004 -0.00002 0.00002 1.87727 A26 1.91542 -0.00001 -0.00006 -0.00001 -0.00007 1.91536 A27 1.93794 0.00000 0.00004 -0.00001 0.00002 1.93796 A28 1.93795 0.00000 0.00002 0.00001 0.00002 1.93797 A29 1.88983 0.00000 0.00000 0.00001 0.00001 1.88984 A30 1.88989 0.00000 0.00000 0.00001 0.00001 1.88990 A31 1.89146 -0.00000 0.00000 -0.00001 -0.00000 1.89146 A32 1.91725 -0.00001 0.00018 -0.00018 -0.00000 1.91725 A33 1.90667 0.00001 -0.00001 0.00014 0.00013 1.90680 A34 1.96168 0.00001 -0.00002 -0.00004 -0.00006 1.96162 A35 1.88639 0.00000 -0.00006 0.00014 0.00008 1.88647 A36 1.90083 -0.00001 -0.00000 -0.00016 -0.00016 1.90067 A37 1.88936 -0.00001 -0.00010 0.00011 0.00002 1.88938 D1 3.05736 0.00202 -0.00078 0.00060 -0.00019 3.05717 D2 0.08016 -0.00201 -0.00029 0.00068 0.00039 0.08055 D3 -0.09247 0.00201 -0.00064 0.00017 -0.00048 -0.09295 D4 -3.06967 -0.00201 -0.00016 0.00026 0.00010 -3.06957 D5 0.01353 -0.00000 0.00024 -0.00039 -0.00015 0.01338 D6 -3.11702 -0.00000 0.00020 -0.00041 -0.00021 -3.11722 D7 -3.12029 0.00000 0.00011 0.00002 0.00013 -3.12016 D8 0.03235 -0.00000 0.00007 0.00000 0.00007 0.03242 D9 0.83776 -0.00757 -0.00000 0.00000 0.00000 0.83776 D10 -3.04561 -0.00463 -0.00070 0.00023 -0.00046 -3.04607 D11 -2.46656 -0.00353 -0.00050 -0.00009 -0.00058 -2.46713 D12 -0.06674 -0.00059 -0.00119 0.00015 -0.00104 -0.06777 D13 -2.87191 0.00089 0.00133 0.00038 0.00170 -2.87020 D14 -0.79474 0.00086 0.00094 0.00058 0.00152 -0.79323 D15 1.31380 0.00088 0.00157 0.00014 0.00171 1.31551 D16 0.98737 -0.00086 0.00189 -0.00007 0.00182 0.98919 D17 3.06454 -0.00089 0.00150 0.00013 0.00163 3.06617 D18 -1.11011 -0.00086 0.00214 -0.00031 0.00183 -1.10828 D19 0.72316 -0.00082 -0.00024 -0.00121 -0.00145 0.72171 D20 2.78954 -0.00082 -0.00021 -0.00106 -0.00127 2.78827 D21 -1.39617 -0.00081 -0.00035 -0.00085 -0.00120 -1.39736 D22 -3.11536 0.00081 -0.00057 -0.00100 -0.00156 -3.11692 D23 -1.04897 0.00081 -0.00053 -0.00085 -0.00139 -1.05036 D24 1.04851 0.00082 -0.00068 -0.00064 -0.00132 1.04719 D25 3.12641 0.00000 -0.00001 0.00007 0.00006 3.12647 D26 -0.00465 -0.00000 -0.00004 0.00005 0.00001 -0.00464 D27 3.13690 0.00000 0.00012 0.00003 0.00015 3.13705 D28 -1.02541 -0.00000 0.00013 0.00002 0.00015 -1.02526 D29 1.01545 0.00000 0.00014 0.00003 0.00017 1.01562 D30 3.14120 -0.00000 0.00002 -0.00001 0.00002 3.14121 D31 -1.05326 -0.00000 0.00001 -0.00001 0.00000 -1.05326 D32 1.05239 0.00000 0.00005 -0.00002 0.00003 1.05242 D33 1.05429 0.00000 0.00007 -0.00002 0.00005 1.05434 D34 -3.14017 0.00000 0.00005 -0.00002 0.00003 -3.14013 D35 -1.03451 0.00000 0.00009 -0.00003 0.00006 -1.03445 D36 -1.05488 -0.00000 -0.00005 0.00002 -0.00002 -1.05491 D37 1.03384 -0.00000 -0.00006 0.00002 -0.00004 1.03380 D38 3.13949 -0.00000 -0.00002 0.00001 -0.00001 3.13948 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-1.878284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022810 -0.151424 -0.046315 2 6 0 0.080578 -0.014975 1.293695 3 7 0 1.142452 -0.308412 2.119495 4 6 0 2.467961 0.184538 1.750223 5 1 0 3.227478 -0.345088 2.327187 6 1 0 2.661555 0.007521 0.694613 7 1 0 2.561289 1.260637 1.948880 8 6 0 -1.235868 0.115098 -0.737385 9 8 0 -2.279587 0.472688 -0.228377 10 8 0 -1.109364 -0.103797 -2.073994 11 6 0 -2.297881 0.108638 -2.863054 12 6 0 -1.948350 -0.178660 -4.307754 13 1 0 -2.828381 -0.027854 -4.937369 14 1 0 -1.157611 0.486796 -4.659427 15 1 0 -1.611066 -1.209478 -4.431814 16 1 0 -3.087027 -0.550372 -2.495816 17 1 0 -2.635359 1.137211 -2.721628 18 1 0 0.872179 -0.444597 -0.647968 19 6 0 0.885452 -0.179882 3.552351 20 1 0 -0.099224 -0.580021 3.788723 21 1 0 1.627789 -0.758668 4.104382 22 1 0 0.937625 0.863304 3.895264 23 1 0 -0.852704 0.216796 1.799397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348177 0.000000 3 N 2.443149 1.376818 0.000000 4 C 3.052734 2.438816 1.461621 0.000000 5 H 3.992607 3.328673 2.095666 1.090989 0.000000 6 H 2.745398 2.649688 2.106603 1.087717 1.763491 7 H 3.524002 2.865376 2.122292 1.098254 1.779122 8 C 1.460440 2.423889 3.741328 4.462216 5.433676 9 O 2.392425 2.850420 4.222911 5.151418 6.125964 10 O 2.322836 3.572839 4.764231 5.244524 6.183592 11 C 3.658861 4.790711 6.069236 6.633351 7.594344 12 C 4.695325 5.959830 7.132982 7.505652 8.416611 13 H 5.662770 6.876654 8.102195 8.533478 9.462972 14 H 4.804324 6.101193 7.202530 7.370194 8.290586 15 H 4.798086 6.088509 7.163340 7.536533 8.357199 16 H 3.978731 4.967973 6.264833 7.030422 7.948362 17 H 3.985441 4.982636 6.308578 6.851928 7.877855 18 H 1.081371 2.140388 2.783962 2.948500 3.795903 19 C 3.700724 2.403444 1.461384 2.425861 2.648284 20 H 3.860842 2.564521 2.098059 3.366076 3.641185 21 H 4.491435 3.293464 2.092381 2.671627 2.426619 22 H 4.171642 2.876467 2.137341 2.721002 3.026963 23 H 2.075756 1.086493 2.087811 3.321186 4.152368 6 7 8 9 10 6 H 0.000000 7 H 1.775821 0.000000 8 C 4.153565 4.790270 0.000000 9 O 5.048086 5.366134 1.215034 0.000000 10 O 4.679466 5.614168 1.360309 2.260101 0.000000 11 C 6.104361 6.934937 2.376211 2.659773 1.442331 12 C 6.805113 7.845629 3.652596 4.144308 2.387297 13 H 7.865104 8.839071 4.494040 4.767213 3.340614 14 H 6.594049 7.622255 3.940393 4.570912 2.652470 15 H 6.783555 8.013942 3.942598 4.576623 2.652084 16 H 6.598202 7.412054 2.638506 2.615318 2.070873 17 H 6.403452 6.988135 2.634484 2.604700 2.070795 18 H 2.282279 3.536175 2.182915 3.309244 2.464996 19 C 3.369915 2.730319 4.794669 4.973653 5.969994 20 H 4.188152 3.721743 4.718136 4.690338 5.968133 21 H 3.644482 3.097612 5.692689 5.962938 6.789196 22 H 3.734764 2.565651 5.171588 5.244754 6.384158 23 H 3.689764 3.573135 2.567571 2.492658 3.895101 11 12 13 14 15 11 C 0.000000 12 C 1.513892 0.000000 13 H 2.145423 1.092525 0.000000 14 H 2.161059 1.091684 1.770194 0.000000 15 H 2.161053 1.091667 1.770219 1.770530 0.000000 16 H 1.091747 2.172067 2.510201 3.078893 2.522096 17 H 1.091720 2.172393 2.510805 2.522269 3.079100 18 H 3.906656 4.628190 5.680385 4.591225 4.590102 19 C 7.167585 8.355339 9.267740 8.488337 8.428496 20 H 7.039494 8.314643 9.159578 8.580765 8.382070 21 H 8.044145 9.159106 10.106671 9.279763 9.141119 22 H 7.530795 8.758084 9.643255 8.815583 8.951674 23 H 4.882488 6.217244 7.024754 6.471652 6.437185 16 17 18 19 20 16 H 0.000000 17 H 1.761514 0.000000 18 H 4.370474 4.370927 0.000000 19 C 7.245562 7.313935 4.208673 0.000000 20 H 6.958683 7.194827 4.543807 1.088839 0.000000 21 H 8.113907 8.268204 4.822284 1.091236 1.764689 22 H 7.683892 7.524925 4.728196 1.099340 1.780335 23 H 4.901999 4.946179 3.066310 2.500277 2.271578 21 22 23 21 H 0.000000 22 H 1.775063 0.000000 23 H 3.523823 2.831238 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9740712 0.4747282 0.4331078 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8988367534 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.72D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000039 -0.000099 -0.000143 Rot= 1.000000 -0.000020 0.000005 -0.000059 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.917627200 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002717609 0.007528013 -0.000920667 2 6 -0.003820178 -0.014844230 -0.000316602 3 7 -0.000083717 0.012955839 0.004668202 4 6 0.001155068 -0.005634631 -0.003463008 5 1 -0.000007740 -0.000004342 -0.000001203 6 1 -0.000001242 0.000001193 0.000008367 7 1 -0.000002761 -0.000000014 -0.000002543 8 6 0.000038308 -0.000005392 0.000023765 9 8 -0.000006891 0.000001299 0.000003678 10 8 -0.000009962 0.000002132 -0.000015326 11 6 0.000012641 -0.000002689 0.000007193 12 6 -0.000003658 0.000000477 -0.000004191 13 1 0.000000048 0.000000072 -0.000000978 14 1 0.000000133 -0.000000152 0.000000163 15 1 -0.000000314 0.000000285 0.000000540 16 1 -0.000002863 0.000001099 -0.000001518 17 1 -0.000001917 -0.000000055 -0.000001827 18 1 0.000008365 -0.000003060 0.000012811 19 6 0.000008242 0.000007922 0.000010761 20 1 0.000000018 -0.000000843 -0.000000125 21 1 -0.000002234 0.000001102 -0.000006571 22 1 -0.000000881 -0.000000697 0.000001144 23 1 0.000003926 -0.000003328 -0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.014844230 RMS 0.002783703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007598160 RMS 0.001130067 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 5 out of 31 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 1 2 3 4 5 DE= -2.07D-07 DEPred=-1.88D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.67D-03 DXMaxT set to 6.48D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00177 0.00213 0.00576 0.00827 0.01070 Eigenvalues --- 0.01193 0.01844 0.02159 0.02459 0.02579 Eigenvalues --- 0.05359 0.05662 0.05730 0.05809 0.07188 Eigenvalues --- 0.07287 0.07473 0.07553 0.07743 0.11286 Eigenvalues --- 0.13627 0.13969 0.14904 0.15475 0.15949 Eigenvalues --- 0.16000 0.16001 0.16012 0.16316 0.16550 Eigenvalues --- 0.17231 0.17469 0.20550 0.21039 0.21776 Eigenvalues --- 0.22231 0.23401 0.24950 0.25160 0.26830 Eigenvalues --- 0.30965 0.34024 0.34243 0.34383 0.34387 Eigenvalues --- 0.34523 0.34551 0.34596 0.34613 0.34614 Eigenvalues --- 0.34979 0.35176 0.35280 0.35846 0.36092 Eigenvalues --- 0.37592 0.39305 0.40284 0.49515 0.53457 Eigenvalues --- 0.56582 0.962971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.36046604D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94599 0.03359 0.02020 0.00023 Iteration 1 RMS(Cart)= 0.00011952 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54769 0.00001 -0.00001 0.00004 0.00003 2.54772 R2 2.75983 -0.00003 0.00001 -0.00011 -0.00010 2.75973 R3 2.04350 0.00000 -0.00000 0.00000 0.00000 2.04350 R4 2.60181 -0.00001 0.00002 -0.00007 -0.00005 2.60176 R5 2.05317 -0.00001 -0.00000 -0.00001 -0.00001 2.05316 R6 2.76206 0.00001 -0.00000 0.00004 0.00003 2.76210 R7 2.76162 0.00001 -0.00000 0.00003 0.00003 2.76164 R8 2.06167 -0.00000 0.00001 -0.00002 -0.00002 2.06165 R9 2.05549 -0.00001 -0.00001 -0.00002 -0.00002 2.05546 R10 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 R11 2.29608 0.00001 -0.00000 0.00001 0.00001 2.29609 R12 2.57061 0.00002 -0.00000 0.00004 0.00004 2.57065 R13 2.72561 -0.00000 0.00001 -0.00002 -0.00002 2.72559 R14 2.86084 0.00000 -0.00000 0.00001 0.00001 2.86086 R15 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06311 R16 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R17 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R18 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06299 R19 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R20 2.05761 0.00000 -0.00000 0.00001 0.00001 2.05761 R21 2.06214 -0.00001 0.00000 -0.00002 -0.00002 2.06212 R22 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A1 2.08149 0.00001 -0.00001 0.00007 0.00005 2.08155 A2 2.14933 -0.00002 0.00004 -0.00019 -0.00016 2.14917 A3 2.05234 0.00001 -0.00002 0.00013 0.00010 2.05244 A4 2.22387 0.00017 0.00004 -0.00004 0.00000 2.22387 A5 2.03466 0.00051 -0.00002 0.00001 -0.00001 2.03465 A6 2.01395 -0.00015 -0.00002 0.00001 -0.00000 2.01395 A7 2.06692 -0.00052 0.00001 0.00003 0.00004 2.06696 A8 2.01939 -0.00051 -0.00002 0.00005 0.00002 2.01942 A9 1.95793 0.00251 0.00000 -0.00009 -0.00010 1.95783 A10 1.91135 -0.00001 -0.00001 -0.00006 -0.00007 1.91128 A11 1.93019 0.00000 0.00002 -0.00001 0.00001 1.93020 A12 1.94102 -0.00000 0.00001 -0.00002 -0.00001 1.94101 A13 1.88633 0.00000 -0.00002 0.00004 0.00002 1.88636 A14 1.89742 0.00001 -0.00001 0.00007 0.00005 1.89747 A15 1.89640 -0.00000 0.00001 -0.00002 -0.00001 1.89639 A16 2.20907 -0.00000 0.00000 -0.00001 -0.00001 2.20906 A17 1.93417 0.00001 -0.00000 0.00003 0.00003 1.93420 A18 2.13989 -0.00000 0.00000 -0.00002 -0.00002 2.13987 A19 2.02329 0.00001 0.00000 0.00002 0.00003 2.02332 A20 1.87954 0.00000 -0.00000 0.00002 0.00002 1.87957 A21 1.89938 0.00000 -0.00000 0.00002 0.00002 1.89940 A22 1.89930 0.00000 -0.00000 0.00002 0.00002 1.89931 A23 1.95340 -0.00000 0.00000 -0.00002 -0.00002 1.95338 A24 1.95389 -0.00000 0.00000 -0.00002 -0.00002 1.95387 A25 1.87727 0.00000 0.00000 -0.00002 -0.00002 1.87725 A26 1.91536 0.00000 -0.00000 0.00001 0.00001 1.91537 A27 1.93796 -0.00000 0.00000 -0.00001 -0.00000 1.93796 A28 1.93797 -0.00000 -0.00000 -0.00001 -0.00001 1.93796 A29 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A30 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A31 1.89146 0.00000 0.00000 -0.00000 -0.00000 1.89145 A32 1.91725 -0.00000 0.00001 -0.00001 0.00000 1.91725 A33 1.90680 -0.00001 -0.00001 -0.00004 -0.00005 1.90676 A34 1.96162 0.00000 0.00000 0.00002 0.00002 1.96164 A35 1.88647 0.00000 -0.00001 0.00002 0.00001 1.88648 A36 1.90067 -0.00000 0.00001 -0.00002 -0.00001 1.90066 A37 1.88938 0.00000 -0.00001 0.00003 0.00002 1.88940 D1 3.05717 0.00202 -0.00003 0.00000 -0.00003 3.05714 D2 0.08055 -0.00202 -0.00005 0.00013 0.00008 0.08063 D3 -0.09295 0.00202 -0.00000 -0.00004 -0.00004 -0.09299 D4 -3.06957 -0.00202 -0.00002 0.00009 0.00007 -3.06949 D5 0.01338 -0.00000 0.00003 -0.00012 -0.00010 0.01328 D6 -3.11722 -0.00000 0.00003 -0.00012 -0.00010 -3.11732 D7 -3.12016 -0.00000 -0.00000 -0.00009 -0.00009 -3.12025 D8 0.03242 -0.00000 -0.00000 -0.00009 -0.00009 0.03233 D9 0.83776 -0.00760 -0.00000 0.00000 0.00000 0.83776 D10 -3.04607 -0.00461 -0.00001 -0.00007 -0.00008 -3.04615 D11 -2.46713 -0.00355 0.00001 -0.00013 -0.00011 -2.46725 D12 -0.06777 -0.00056 0.00000 -0.00019 -0.00019 -0.06796 D13 -2.87020 0.00087 0.00006 0.00001 0.00007 -2.87013 D14 -0.79323 0.00087 0.00005 0.00002 0.00007 -0.79316 D15 1.31551 0.00087 0.00008 -0.00003 0.00006 1.31557 D16 0.98919 -0.00087 0.00009 0.00001 0.00010 0.98930 D17 3.06617 -0.00087 0.00008 0.00002 0.00010 3.06627 D18 -1.10828 -0.00087 0.00011 -0.00002 0.00009 -1.10819 D19 0.72171 -0.00082 0.00007 0.00009 0.00016 0.72187 D20 2.78827 -0.00082 0.00007 0.00007 0.00014 2.78841 D21 -1.39736 -0.00082 0.00005 0.00010 0.00015 -1.39721 D22 -3.11692 0.00082 0.00007 0.00008 0.00014 -3.11678 D23 -1.05036 0.00082 0.00006 0.00007 0.00012 -1.05023 D24 1.04719 0.00082 0.00004 0.00009 0.00013 1.04733 D25 3.12647 -0.00000 -0.00000 -0.00002 -0.00002 3.12645 D26 -0.00464 -0.00000 -0.00000 -0.00002 -0.00002 -0.00466 D27 3.13705 -0.00000 0.00001 0.00000 0.00001 3.13705 D28 -1.02526 -0.00000 0.00001 0.00000 0.00001 -1.02525 D29 1.01562 0.00000 0.00001 0.00000 0.00001 1.01563 D30 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D31 -1.05326 0.00000 0.00000 0.00001 0.00001 -1.05325 D32 1.05242 -0.00000 0.00000 -0.00000 -0.00000 1.05242 D33 1.05434 -0.00000 0.00000 -0.00003 -0.00003 1.05431 D34 -3.14013 -0.00000 0.00000 -0.00002 -0.00002 -3.14016 D35 -1.03445 -0.00000 0.00000 -0.00004 -0.00003 -1.03449 D36 -1.05491 0.00000 -0.00000 0.00003 0.00003 -1.05488 D37 1.03380 0.00000 -0.00000 0.00003 0.00003 1.03383 D38 3.13948 0.00000 -0.00000 0.00002 0.00002 3.13950 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-6.870528D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3482 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4604 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3768 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4616 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4614 -DE/DX = 0.0 ! ! R8 R(4,5) 1.091 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R11 R(8,9) 1.215 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3603 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4423 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5139 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0912 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2608 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.1473 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4185 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 116.5775 -DE/DX = 0.0005 ! ! A6 A(3,2,23) 115.3908 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 118.4256 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 115.7027 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 112.1811 -DE/DX = 0.0025 ! ! A10 A(3,4,5) 109.5121 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.5918 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.2123 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.0788 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7139 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.6556 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.5702 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.82 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.6067 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9259 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6899 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8263 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8216 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9216 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9497 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5594 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7418 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0369 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0375 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.28 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2835 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3724 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.8503 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.2518 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.3925 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.0869 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.9004 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.2535 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.163 -DE/DX = 0.002 ! ! D2 D(8,1,2,23) 4.6151 -DE/DX = -0.002 ! ! D3 D(18,1,2,3) -5.3254 -DE/DX = 0.002 ! ! D4 D(18,1,2,23) -175.8734 -DE/DX = -0.002 ! ! D5 D(2,1,8,9) 0.7664 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.6038 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -178.7722 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.8576 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 47.9999 -DE/DX = -0.0076 ! ! D10 D(1,2,3,19) -174.5269 -DE/DX = -0.0046 ! ! D11 D(23,2,3,4) -141.3563 -DE/DX = -0.0035 ! ! D12 D(23,2,3,19) -3.8832 -DE/DX = -0.0006 ! ! D13 D(2,3,4,5) -164.4504 -DE/DX = 0.0009 ! ! D14 D(2,3,4,6) -45.4485 -DE/DX = 0.0009 ! ! D15 D(2,3,4,7) 75.3733 -DE/DX = 0.0009 ! ! D16 D(19,3,4,5) 56.6766 -DE/DX = -0.0009 ! ! D17 D(19,3,4,6) 175.6786 -DE/DX = -0.0009 ! ! D18 D(19,3,4,7) -63.4997 -DE/DX = -0.0009 ! ! D19 D(2,3,19,20) 41.3509 -DE/DX = -0.0008 ! ! D20 D(2,3,19,21) 159.7563 -DE/DX = -0.0008 ! ! D21 D(2,3,19,22) -80.063 -DE/DX = -0.0008 ! ! D22 D(4,3,19,20) -178.5864 -DE/DX = 0.0008 ! ! D23 D(4,3,19,21) -60.181 -DE/DX = 0.0008 ! ! D24 D(4,3,19,22) 59.9997 -DE/DX = 0.0008 ! ! D25 D(1,8,10,11) 179.1337 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2659 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.7395 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.7431 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.1909 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9782 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3474 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2991 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4092 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9164 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2699 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4418 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2325 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04227335 RMS(Int)= 0.01554466 Iteration 2 RMS(Cart)= 0.00271612 RMS(Int)= 0.01551533 Iteration 3 RMS(Cart)= 0.00001583 RMS(Int)= 0.01551533 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.01551533 Iteration 1 RMS(Cart)= 0.02380267 RMS(Int)= 0.00822869 Iteration 2 RMS(Cart)= 0.01270958 RMS(Int)= 0.00919104 Iteration 3 RMS(Cart)= 0.00674276 RMS(Int)= 0.01034521 Iteration 4 RMS(Cart)= 0.00356552 RMS(Int)= 0.01107939 Iteration 5 RMS(Cart)= 0.00188225 RMS(Int)= 0.01149415 Iteration 6 RMS(Cart)= 0.00099278 RMS(Int)= 0.01171956 Iteration 7 RMS(Cart)= 0.00052339 RMS(Int)= 0.01184012 Iteration 8 RMS(Cart)= 0.00027587 RMS(Int)= 0.01190413 Iteration 9 RMS(Cart)= 0.00014538 RMS(Int)= 0.01193799 Iteration 10 RMS(Cart)= 0.00007661 RMS(Int)= 0.01195586 Iteration 11 RMS(Cart)= 0.00004037 RMS(Int)= 0.01196529 Iteration 12 RMS(Cart)= 0.00002127 RMS(Int)= 0.01197026 Iteration 13 RMS(Cart)= 0.00001121 RMS(Int)= 0.01197288 Iteration 14 RMS(Cart)= 0.00000591 RMS(Int)= 0.01197427 Iteration 15 RMS(Cart)= 0.00000311 RMS(Int)= 0.01197499 Iteration 16 RMS(Cart)= 0.00000164 RMS(Int)= 0.01197538 Iteration 17 RMS(Cart)= 0.00000086 RMS(Int)= 0.01197558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033472 -0.131611 -0.078766 2 6 0 0.115853 0.056514 1.253803 3 7 0 1.154510 -0.309352 2.080478 4 6 0 2.486776 0.243090 1.839596 5 1 0 3.225053 -0.327412 2.405195 6 1 0 2.743949 0.175989 0.784199 7 1 0 2.542839 1.296019 2.148771 8 6 0 -1.221051 0.164703 -0.765193 9 8 0 -2.240306 0.590781 -0.258878 10 8 0 -1.123023 -0.114037 -2.093191 11 6 0 -2.311326 0.121030 -2.876145 12 6 0 -1.995122 -0.240740 -4.311977 13 1 0 -2.875923 -0.075004 -4.936761 14 1 0 -1.179485 0.372586 -4.700235 15 1 0 -1.707191 -1.290449 -4.397475 16 1 0 -3.124881 -0.485297 -2.472640 17 1 0 -2.599336 1.169211 -2.773221 18 1 0 0.860313 -0.488225 -0.677864 19 6 0 0.893183 -0.257656 3.517571 20 1 0 -0.093984 -0.665751 3.728761 21 1 0 1.631179 -0.868918 4.039738 22 1 0 0.948619 0.765256 3.916862 23 1 0 -0.819373 0.299275 1.750681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348302 0.000000 3 N 2.439396 1.376974 0.000000 4 C 3.136752 2.449334 1.462241 0.000000 5 H 4.049024 3.337698 2.095929 1.091068 0.000000 6 H 2.861120 2.672394 2.107656 1.088349 1.764229 7 H 3.646501 2.868379 2.123520 1.098814 1.779522 8 C 1.460415 2.423915 3.737093 4.532003 5.482826 9 O 2.392563 2.850462 4.219905 5.183607 6.149026 10 O 2.322864 3.572992 4.758657 5.350234 6.259934 11 C 3.658857 4.790807 6.063445 6.728662 7.664539 12 C 4.695442 5.960074 7.126596 7.626490 8.507535 13 H 5.662853 6.876853 8.095737 8.647470 9.549342 14 H 4.804524 6.101505 7.203516 7.498508 8.389105 15 H 4.798339 6.088903 7.149529 7.670864 8.457588 16 H 3.978809 4.968128 6.251002 7.114536 8.008737 17 H 3.985462 4.982697 6.311569 6.928514 7.935955 18 H 1.081553 2.140630 2.779748 3.085094 3.888844 19 C 3.699815 2.414040 1.461574 2.367675 2.584543 20 H 3.846923 2.586719 2.098236 3.324945 3.589193 21 H 4.478656 3.303645 2.092612 2.609451 2.346357 22 H 4.196059 2.878836 2.137634 2.636971 2.942994 23 H 2.063949 1.086493 2.091747 3.307821 4.144697 6 7 8 9 10 6 H 0.000000 7 H 1.776786 0.000000 8 C 4.256990 4.892640 0.000000 9 O 5.109096 5.401167 1.215228 0.000000 10 O 4.828764 5.781093 1.360471 2.260485 0.000000 11 C 6.241550 7.084723 2.376284 2.660037 1.442338 12 C 6.971619 8.043381 3.652841 4.144774 2.387388 13 H 8.023424 9.024823 4.494223 4.767585 3.340669 14 H 6.746184 7.849668 3.940748 4.571499 2.652672 15 H 6.986618 8.222281 3.943003 4.577251 2.652343 16 H 6.744439 7.526856 2.638644 2.615561 2.071050 17 H 6.495569 7.119273 2.634555 2.604881 2.070909 18 H 2.475256 3.742230 2.183121 3.309629 2.465115 19 C 3.329370 2.647430 4.794835 4.979977 5.963754 20 H 4.175265 3.646607 4.706970 4.699664 5.937882 21 H 3.595639 3.015598 5.682513 5.966341 6.765226 22 H 3.658418 2.439138 5.195168 5.257042 6.417600 23 H 3.694124 3.529368 2.551289 2.478377 3.877935 11 12 13 14 15 11 C 0.000000 12 C 1.514092 0.000000 13 H 2.145538 1.092535 0.000000 14 H 2.161399 1.091869 1.770362 0.000000 15 H 2.161411 1.091835 1.770331 1.770826 0.000000 16 H 1.091934 2.172400 2.510421 3.079400 2.522519 17 H 1.091891 2.172741 2.511070 2.522691 3.079619 18 H 3.906780 4.628341 5.680529 4.591431 4.590332 19 C 7.161836 8.345323 9.258253 8.498558 8.395032 20 H 7.011450 8.273357 9.120277 8.561801 8.308334 21 H 8.022019 9.126654 10.075803 9.264356 9.083445 22 H 7.562223 8.797240 9.680898 8.884670 8.967020 23 H 4.864691 6.199179 7.006523 6.461375 6.412118 16 17 18 19 20 16 H 0.000000 17 H 1.761801 0.000000 18 H 4.370698 4.371131 0.000000 19 C 7.216598 7.335373 4.201894 0.000000 20 H 6.904802 7.205529 4.512266 1.088871 0.000000 21 H 8.073310 8.274517 4.795302 1.091301 1.764701 22 H 7.680040 7.583428 4.763456 1.099480 1.780501 23 H 4.875178 4.938699 3.056032 2.522880 2.317384 21 22 23 21 H 0.000000 22 H 1.775250 0.000000 23 H 3.551009 2.834656 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0422750 0.4688912 0.4313016 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.4072370252 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.49D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.009659 0.019742 -0.022557 Rot= 0.999974 0.003717 -0.000583 0.006182 Ang= 0.83 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) = -479.913005239 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005679325 0.009610153 -0.000577424 2 6 -0.011073188 -0.022055923 -0.002009706 3 7 0.010315626 0.014564692 0.013652400 4 6 0.002915854 -0.004827478 -0.012037840 5 1 -0.000274029 0.000036575 -0.000267829 6 1 0.000391200 0.000420028 -0.000477834 7 1 0.000020270 -0.000278123 0.000006165 8 6 -0.001033950 0.001672286 -0.001035866 9 8 0.000671827 -0.000601106 -0.000181720 10 8 0.000057490 -0.000071868 0.000659919 11 6 -0.000207641 -0.000105576 -0.000163894 12 6 0.000075849 -0.000012513 0.000027506 13 1 0.000014851 0.000005086 0.000017302 14 1 -0.000097445 -0.000071385 0.000052731 15 1 -0.000030895 0.000115435 0.000021022 16 1 0.000098277 0.000071279 -0.000048537 17 1 0.000065208 -0.000105229 0.000023660 18 1 0.000509241 -0.000057565 0.000190699 19 6 -0.007884776 -0.001447594 0.000537150 20 1 -0.000417361 -0.000036779 0.000815700 21 1 -0.000193693 0.000010006 -0.000553292 22 1 -0.000084521 0.000025411 -0.000015428 23 1 0.000482480 0.003140185 0.001365115 ------------------------------------------------------------------- Cartesian Forces: Max 0.022055923 RMS 0.004670096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015371902 RMS 0.002596610 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00177 0.00215 0.00576 0.00830 0.01085 Eigenvalues --- 0.01193 0.01855 0.02160 0.02467 0.02587 Eigenvalues --- 0.05359 0.05661 0.05730 0.05810 0.07187 Eigenvalues --- 0.07287 0.07471 0.07554 0.07743 0.11286 Eigenvalues --- 0.13626 0.13966 0.14774 0.15422 0.15942 Eigenvalues --- 0.16000 0.16001 0.16010 0.16303 0.16529 Eigenvalues --- 0.17184 0.17449 0.19995 0.21045 0.21643 Eigenvalues --- 0.22186 0.23295 0.24948 0.25155 0.26819 Eigenvalues --- 0.30965 0.34023 0.34242 0.34383 0.34387 Eigenvalues --- 0.34523 0.34551 0.34596 0.34613 0.34614 Eigenvalues --- 0.34977 0.35176 0.35279 0.35843 0.36092 Eigenvalues --- 0.37594 0.39306 0.40289 0.49511 0.53456 Eigenvalues --- 0.56578 0.962971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10563805D-03 EMin= 1.76685379D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05399705 RMS(Int)= 0.00139011 Iteration 2 RMS(Cart)= 0.00216382 RMS(Int)= 0.00025729 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00025729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025729 Iteration 1 RMS(Cart)= 0.00007618 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00002135 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00001130 RMS(Int)= 0.00003440 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00003569 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00003640 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.00003678 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54792 -0.00081 0.00000 -0.00557 -0.00557 2.54235 R2 2.75978 0.00081 0.00000 0.00737 0.00737 2.76715 R3 2.04384 0.00030 0.00000 0.00045 0.00045 2.04428 R4 2.60210 0.00236 0.00000 0.01679 0.01679 2.61889 R5 2.05318 0.00091 0.00000 0.00214 0.00214 2.05531 R6 2.76324 0.00313 0.00000 0.00447 0.00447 2.76771 R7 2.76197 0.00225 0.00000 0.00265 0.00265 2.76462 R8 2.06182 -0.00034 0.00000 0.00042 0.00042 2.06224 R9 2.05668 0.00053 0.00000 -0.00009 -0.00009 2.05659 R10 2.07646 -0.00026 0.00000 -0.00036 -0.00036 2.07610 R11 2.29645 -0.00085 0.00000 -0.00226 -0.00226 2.29419 R12 2.57092 -0.00054 0.00000 -0.00351 -0.00351 2.56740 R13 2.72562 0.00009 0.00000 0.00096 0.00096 2.72659 R14 2.86122 -0.00013 0.00000 -0.00108 -0.00108 2.86014 R15 2.06346 -0.00013 0.00000 -0.00038 -0.00038 2.06308 R16 2.06338 -0.00012 0.00000 -0.00050 -0.00050 2.06287 R17 2.06459 -0.00002 0.00000 -0.00017 -0.00017 2.06442 R18 2.06333 -0.00013 0.00000 -0.00038 -0.00038 2.06295 R19 2.06327 -0.00012 0.00000 -0.00034 -0.00034 2.06293 R20 2.05767 0.00055 0.00000 -0.00024 -0.00024 2.05743 R21 2.06226 -0.00040 0.00000 0.00021 0.00021 2.06247 R22 2.07772 0.00001 0.00000 0.00048 0.00048 2.07820 A1 2.08141 0.00057 0.00000 0.00406 0.00406 2.08547 A2 2.14928 -0.00074 0.00000 -0.00200 -0.00200 2.14728 A3 2.05246 0.00017 0.00000 -0.00206 -0.00206 2.05041 A4 2.21726 -0.00079 0.00000 -0.00738 -0.00863 2.20863 A5 2.01592 0.00302 0.00000 0.02107 0.01982 2.03574 A6 2.01983 -0.00058 0.00000 0.00770 0.00642 2.02625 A7 2.08056 -0.00617 0.00000 -0.03318 -0.03280 2.04776 A8 2.03313 -0.00709 0.00000 -0.03478 -0.03443 1.99870 A9 1.88759 0.01537 0.00000 0.05847 0.05807 1.94566 A10 1.91088 -0.00020 0.00000 0.00048 0.00048 1.91136 A11 1.93023 0.00068 0.00000 -0.00251 -0.00251 1.92773 A12 1.94138 -0.00011 0.00000 0.00176 0.00176 1.94315 A13 1.88658 -0.00012 0.00000 0.00059 0.00059 1.88717 A14 1.89723 0.00005 0.00000 -0.00105 -0.00105 1.89618 A15 1.89640 -0.00030 0.00000 0.00072 0.00072 1.89711 A16 2.20905 -0.00010 0.00000 -0.00082 -0.00082 2.20823 A17 1.93407 -0.00012 0.00000 -0.00165 -0.00166 1.93241 A18 2.14001 0.00021 0.00000 0.00244 0.00243 2.14244 A19 2.02320 0.00005 0.00000 -0.00133 -0.00133 2.02186 A20 1.87945 0.00005 0.00000 -0.00088 -0.00088 1.87857 A21 1.89942 -0.00001 0.00000 -0.00161 -0.00161 1.89781 A22 1.89927 -0.00006 0.00000 -0.00107 -0.00107 1.89820 A23 1.95342 -0.00001 0.00000 0.00090 0.00090 1.95432 A24 1.95395 0.00002 0.00000 0.00152 0.00151 1.95546 A25 1.87726 0.00000 0.00000 0.00100 0.00100 1.87826 A26 1.91526 -0.00001 0.00000 -0.00091 -0.00091 1.91435 A27 1.93799 -0.00001 0.00000 0.00022 0.00022 1.93821 A28 1.93805 -0.00001 0.00000 0.00036 0.00036 1.93840 A29 1.88986 0.00001 0.00000 0.00003 0.00003 1.88989 A30 1.88985 0.00001 0.00000 0.00008 0.00008 1.88993 A31 1.89147 0.00001 0.00000 0.00023 0.00023 1.89171 A32 1.91723 0.00118 0.00000 0.00008 0.00008 1.91731 A33 1.90683 -0.00077 0.00000 -0.00117 -0.00117 1.90566 A34 1.96164 -0.00009 0.00000 0.00113 0.00113 1.96278 A35 1.88637 -0.00019 0.00000 -0.00173 -0.00173 1.88464 A36 1.90071 -0.00042 0.00000 0.00186 0.00186 1.90257 A37 1.88941 0.00028 0.00000 -0.00030 -0.00030 1.88911 D1 3.00240 0.00413 0.00000 0.06534 0.06545 3.06785 D2 0.13536 -0.00325 0.00000 -0.03173 -0.03184 0.10352 D3 -0.14772 0.00380 0.00000 0.06493 0.06504 -0.08269 D4 -3.01476 -0.00358 0.00000 -0.03214 -0.03225 -3.04701 D5 0.01328 -0.00039 0.00000 0.00269 0.00269 0.01597 D6 -3.11732 0.00011 0.00000 0.00666 0.00665 -3.11067 D7 -3.12025 -0.00007 0.00000 0.00308 0.00308 -3.11717 D8 0.03233 0.00042 0.00000 0.00704 0.00704 0.03937 D9 1.04720 -0.01323 0.00000 0.00000 -0.00000 1.04720 D10 -2.92102 -0.00382 0.00000 0.01472 0.01549 -2.90554 D11 -2.36948 -0.00535 0.00000 0.09906 0.09866 -2.27083 D12 -0.05451 0.00406 0.00000 0.11378 0.11414 0.05963 D13 -2.89405 0.00012 0.00000 0.00024 0.00003 -2.89402 D14 -0.81703 0.00026 0.00000 -0.00027 -0.00048 -0.81751 D15 1.29197 0.00027 0.00000 0.00012 -0.00010 1.29188 D16 1.01304 0.00004 0.00000 0.02229 0.02250 1.03555 D17 3.09006 0.00017 0.00000 0.02178 0.02199 3.11205 D18 -1.08412 0.00018 0.00000 0.02217 0.02238 -1.06174 D19 0.74422 -0.00004 0.00000 0.03845 0.03866 0.78288 D20 2.81066 -0.00004 0.00000 0.03569 0.03591 2.84656 D21 -1.37491 -0.00027 0.00000 0.03525 0.03547 -1.33944 D22 -3.13935 0.00012 0.00000 0.01629 0.01608 -3.12327 D23 -1.07291 0.00012 0.00000 0.01354 0.01333 -1.05958 D24 1.02471 -0.00011 0.00000 0.01310 0.01288 1.03759 D25 3.12645 -0.00033 0.00000 -0.00314 -0.00314 3.12331 D26 -0.00466 0.00014 0.00000 0.00066 0.00067 -0.00400 D27 3.13705 -0.00000 0.00000 -0.00724 -0.00724 3.12981 D28 -1.02526 0.00001 0.00000 -0.00762 -0.00762 -1.03288 D29 1.01563 -0.00002 0.00000 -0.00792 -0.00792 1.00771 D30 3.14121 0.00002 0.00000 -0.00072 -0.00072 3.14050 D31 -1.05328 0.00002 0.00000 -0.00113 -0.00113 -1.05441 D32 1.05250 0.00001 0.00000 -0.00045 -0.00045 1.05205 D33 1.05434 0.00000 0.00000 0.00130 0.00130 1.05563 D34 -3.14016 -0.00000 0.00000 0.00088 0.00088 -3.13927 D35 -1.03438 -0.00000 0.00000 0.00157 0.00157 -1.03282 D36 -1.05496 -0.00001 0.00000 -0.00170 -0.00170 -1.05667 D37 1.03373 -0.00001 0.00000 -0.00212 -0.00212 1.03161 D38 3.13950 -0.00001 0.00000 -0.00144 -0.00144 3.13807 Item Value Threshold Converged? Maximum Force 0.010899 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.173105 0.001800 NO RMS Displacement 0.054603 0.001200 NO Predicted change in Energy=-1.096731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024477 -0.174964 -0.055096 2 6 0 0.110630 0.019369 1.273360 3 7 0 1.174477 -0.327791 2.090863 4 6 0 2.475371 0.276194 1.794296 5 1 0 3.257735 -0.259968 2.334062 6 1 0 2.691770 0.209496 0.729813 7 1 0 2.503036 1.332854 2.093762 8 6 0 -1.214818 0.169170 -0.755047 9 8 0 -2.216038 0.644908 -0.259960 10 8 0 -1.120748 -0.133787 -2.076105 11 6 0 -2.294496 0.139957 -2.869319 12 6 0 -1.982408 -0.247302 -4.298788 13 1 0 -2.852352 -0.054062 -4.930684 14 1 0 -1.141843 0.330959 -4.687116 15 1 0 -1.734197 -1.307792 -4.372689 16 1 0 -3.132189 -0.431503 -2.464861 17 1 0 -2.541707 1.199164 -2.776524 18 1 0 0.838469 -0.571582 -0.647025 19 6 0 0.878473 -0.285972 3.522968 20 1 0 -0.083851 -0.757354 3.715563 21 1 0 1.642700 -0.846980 4.063718 22 1 0 0.860301 0.740038 3.918425 23 1 0 -0.798046 0.336949 1.779694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345356 0.000000 3 N 2.439466 1.385858 0.000000 4 C 3.103332 2.435022 1.464608 0.000000 5 H 4.021101 3.332775 2.098502 1.091289 0.000000 6 H 2.806839 2.644594 2.107917 1.088301 1.764746 7 H 3.610313 2.849897 2.126692 1.098624 1.778875 8 C 1.464313 2.427692 3.748987 4.486435 5.452567 9 O 2.394592 2.855828 4.238880 5.134709 6.124536 10 O 2.323298 3.571927 4.761230 5.299071 6.215835 11 C 3.660145 4.791760 6.070911 6.672293 7.619868 12 C 4.694864 5.958251 7.127415 7.567794 8.453045 13 H 5.662342 6.875668 8.098913 8.585980 9.494845 14 H 4.803319 6.098611 7.193073 7.422664 8.306770 15 H 4.797691 6.086264 7.155298 7.632901 8.426021 16 H 3.979613 4.969251 6.269988 7.077145 7.993135 17 H 3.984934 4.982807 6.311344 6.849477 7.866427 18 H 1.081789 2.137019 2.769181 3.059120 3.851861 19 C 3.680241 2.396572 1.462974 2.419591 2.659898 20 H 3.816907 2.570112 2.099420 3.362901 3.649950 21 H 4.476034 3.299076 2.093071 2.665547 2.438161 22 H 4.162295 2.842137 2.139848 2.708418 3.042681 23 H 2.074863 1.087623 2.104650 3.274014 4.136786 6 7 8 9 10 6 H 0.000000 7 H 1.777050 0.000000 8 C 4.179458 4.826211 0.000000 9 O 5.025517 5.318171 1.214035 0.000000 10 O 4.746190 5.715823 1.358612 2.259294 0.000000 11 C 6.149914 7.005105 2.374174 2.658926 1.442848 12 C 6.880657 7.967484 3.649759 4.142796 2.386559 13 H 7.927672 8.941284 4.490801 4.765408 3.339675 14 H 6.637355 7.763327 3.936073 4.566418 2.652134 15 H 6.922924 8.169586 3.941891 4.578182 2.651209 16 H 6.673479 7.459877 2.638291 2.619080 2.070184 17 H 6.376764 7.013343 2.628286 2.597374 2.070379 18 H 2.437313 3.729554 2.185491 3.310541 2.464237 19 C 3.366786 2.702301 4.784395 4.975247 5.947240 20 H 4.189699 3.700161 4.703603 4.724123 5.916705 21 H 3.651248 3.061468 5.693722 5.984128 6.770725 22 H 3.715239 2.525749 5.145226 5.189587 6.373579 23 H 3.646548 3.462313 2.574249 2.503143 3.897809 11 12 13 14 15 11 C 0.000000 12 C 1.513522 0.000000 13 H 2.144311 1.092445 0.000000 14 H 2.160897 1.091666 1.770143 0.000000 15 H 2.161026 1.091654 1.770160 1.770664 0.000000 16 H 1.091734 2.172376 2.510190 3.079163 2.522315 17 H 1.091624 2.173101 2.511470 2.522650 3.079715 18 H 3.906449 4.625784 5.678003 4.588960 4.587068 19 C 7.149160 8.328626 9.243218 8.477486 8.379234 20 H 7.003769 8.251938 9.105866 8.538664 8.273236 21 H 8.033839 9.134141 10.086301 9.258419 9.098832 22 H 7.509082 8.750910 9.629180 8.844844 8.925671 23 H 4.887892 6.220290 7.028672 6.475945 6.436876 16 17 18 19 20 16 H 0.000000 17 H 1.762067 0.000000 18 H 4.369242 4.369885 0.000000 19 C 7.208376 7.320305 4.179954 0.000000 20 H 6.898998 7.212226 4.462887 1.088743 0.000000 21 H 8.099045 8.275559 4.786829 1.091413 1.763583 22 H 7.619634 7.523748 4.750174 1.099733 1.781785 23 H 4.904588 4.954078 3.064731 2.497550 2.335629 21 22 23 21 H 0.000000 22 H 1.775355 0.000000 23 H 3.546223 2.736195 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9785465 0.4715681 0.4343235 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5615935280 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.86D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.006661 -0.007931 0.008330 Rot= 0.999995 0.001012 -0.000010 0.003059 Ang= 0.37 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 Symmetry not 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) = -479.914101327 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002746401 0.008170553 -0.001701463 2 6 -0.005356963 -0.015690188 -0.000247958 3 7 -0.000010928 0.012531774 0.005716123 4 6 0.001789820 -0.005521122 -0.004380123 5 1 -0.000115434 -0.000014854 -0.000003886 6 1 -0.000179057 0.000102680 0.000125595 7 1 0.000031213 0.000118253 -0.000005249 8 6 0.000803346 -0.000271236 0.000423120 9 8 -0.000078971 0.000056420 0.000155205 10 8 -0.000099850 0.000123214 -0.000015236 11 6 0.000179844 -0.000157260 -0.000070515 12 6 -0.000182052 0.000049788 -0.000159378 13 1 0.000002563 -0.000018195 -0.000099822 14 1 -0.000009771 -0.000002673 0.000019588 15 1 -0.000008683 0.000021501 0.000029116 16 1 -0.000057391 0.000064295 -0.000083328 17 1 -0.000064250 -0.000022548 -0.000080458 18 1 0.000390384 -0.000094909 0.000396392 19 6 0.000368234 -0.000198353 -0.000213531 20 1 -0.000137288 -0.000008536 0.000071428 21 1 -0.000037129 0.000105425 -0.000162833 22 1 -0.000179248 0.000101987 0.000082488 23 1 0.000205214 0.000553984 0.000204724 ------------------------------------------------------------------- Cartesian Forces: Max 0.015690188 RMS 0.002941394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008301162 RMS 0.001242738 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 6 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-1.10D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.0905D+00 6.4789D-01 Trust test= 9.99D-01 RLast= 2.16D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00215 0.00576 0.00832 0.01090 Eigenvalues --- 0.01194 0.01827 0.02158 0.02413 0.02555 Eigenvalues --- 0.05365 0.05658 0.05722 0.05815 0.07191 Eigenvalues --- 0.07286 0.07477 0.07555 0.07749 0.11294 Eigenvalues --- 0.13623 0.14080 0.14878 0.15478 0.15953 Eigenvalues --- 0.16000 0.16001 0.16013 0.16293 0.16502 Eigenvalues --- 0.17170 0.17428 0.19955 0.20918 0.21868 Eigenvalues --- 0.22145 0.23467 0.24939 0.25157 0.26790 Eigenvalues --- 0.30963 0.34025 0.34228 0.34381 0.34402 Eigenvalues --- 0.34523 0.34551 0.34596 0.34613 0.34614 Eigenvalues --- 0.34960 0.35162 0.35271 0.35853 0.36086 Eigenvalues --- 0.37739 0.39387 0.40194 0.49508 0.53473 Eigenvalues --- 0.56576 0.963081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.92024236D-05 EMin= 1.76932662D-03 Quartic linear search produced a step of 0.07324. Iteration 1 RMS(Cart)= 0.01847845 RMS(Int)= 0.00024540 Iteration 2 RMS(Cart)= 0.00026081 RMS(Int)= 0.00002712 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002712 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54235 -0.00020 -0.00041 -0.00024 -0.00065 2.54171 R2 2.76715 -0.00050 0.00054 -0.00211 -0.00157 2.76558 R3 2.04428 0.00011 0.00003 0.00031 0.00034 2.04463 R4 2.61889 0.00009 0.00123 -0.00011 0.00112 2.62001 R5 2.05531 0.00009 0.00016 0.00010 0.00025 2.05556 R6 2.76771 0.00003 0.00033 -0.00070 -0.00038 2.76733 R7 2.76462 -0.00022 0.00019 -0.00170 -0.00151 2.76311 R8 2.06224 -0.00008 0.00003 -0.00013 -0.00010 2.06214 R9 2.05659 -0.00016 -0.00001 -0.00099 -0.00100 2.05560 R10 2.07610 0.00011 -0.00003 0.00088 0.00085 2.07695 R11 2.29419 0.00015 -0.00017 0.00030 0.00014 2.29433 R12 2.56740 0.00042 -0.00026 0.00089 0.00063 2.56803 R13 2.72659 0.00035 0.00007 0.00085 0.00092 2.72751 R14 2.86014 0.00015 -0.00008 0.00050 0.00042 2.86057 R15 2.06308 -0.00002 -0.00003 -0.00008 -0.00011 2.06297 R16 2.06287 -0.00001 -0.00004 0.00004 0.00001 2.06288 R17 2.06442 0.00005 -0.00001 0.00015 0.00014 2.06456 R18 2.06295 -0.00002 -0.00003 -0.00001 -0.00004 2.06291 R19 2.06293 -0.00002 -0.00003 -0.00004 -0.00006 2.06286 R20 2.05743 0.00014 -0.00002 0.00064 0.00062 2.05805 R21 2.06247 -0.00016 0.00002 -0.00064 -0.00063 2.06185 R22 2.07820 0.00013 0.00004 0.00066 0.00069 2.07889 A1 2.08547 0.00036 0.00030 0.00252 0.00281 2.08828 A2 2.14728 -0.00075 -0.00015 -0.00631 -0.00645 2.14082 A3 2.05041 0.00039 -0.00015 0.00381 0.00366 2.05407 A4 2.20863 -0.00033 -0.00063 -0.00282 -0.00359 2.20504 A5 2.03574 0.00112 0.00145 0.00385 0.00516 2.04090 A6 2.02625 -0.00012 0.00047 0.00071 0.00103 2.02728 A7 2.04776 -0.00071 -0.00240 0.00276 0.00039 2.04815 A8 1.99870 -0.00044 -0.00252 0.00204 -0.00046 1.99824 A9 1.94566 0.00292 0.00425 -0.00240 0.00183 1.94749 A10 1.91136 -0.00009 0.00004 0.00080 0.00084 1.91219 A11 1.92773 -0.00013 -0.00018 -0.00094 -0.00113 1.92660 A12 1.94315 0.00008 0.00013 -0.00047 -0.00034 1.94281 A13 1.88717 0.00014 0.00004 0.00238 0.00242 1.88959 A14 1.89618 0.00004 -0.00008 -0.00022 -0.00030 1.89588 A15 1.89711 -0.00003 0.00005 -0.00146 -0.00141 1.89570 A16 2.20823 -0.00022 -0.00006 -0.00112 -0.00118 2.20705 A17 1.93241 0.00020 -0.00012 0.00110 0.00098 1.93339 A18 2.14244 0.00002 0.00018 0.00004 0.00022 2.14266 A19 2.02186 0.00061 -0.00010 0.00227 0.00218 2.02404 A20 1.87857 0.00024 -0.00006 0.00136 0.00129 1.87987 A21 1.89781 -0.00001 -0.00012 0.00076 0.00065 1.89846 A22 1.89820 -0.00002 -0.00008 0.00036 0.00029 1.89848 A23 1.95432 -0.00010 0.00007 -0.00062 -0.00055 1.95376 A24 1.95546 -0.00012 0.00011 -0.00108 -0.00097 1.95449 A25 1.87826 0.00002 0.00007 -0.00071 -0.00064 1.87762 A26 1.91435 0.00014 -0.00007 0.00101 0.00094 1.91530 A27 1.93821 -0.00004 0.00002 -0.00028 -0.00026 1.93795 A28 1.93840 -0.00006 0.00003 -0.00044 -0.00042 1.93799 A29 1.88989 -0.00004 0.00000 -0.00012 -0.00011 1.88977 A30 1.88993 -0.00003 0.00001 -0.00009 -0.00008 1.88985 A31 1.89171 0.00003 0.00002 -0.00009 -0.00007 1.89163 A32 1.91731 0.00006 0.00001 0.00060 0.00061 1.91792 A33 1.90566 -0.00015 -0.00009 -0.00065 -0.00073 1.90492 A34 1.96278 0.00011 0.00008 0.00113 0.00122 1.96399 A35 1.88464 0.00006 -0.00013 0.00011 -0.00002 1.88462 A36 1.90257 -0.00014 0.00014 -0.00132 -0.00119 1.90138 A37 1.88911 0.00005 -0.00002 0.00009 0.00006 1.88918 D1 3.06785 0.00236 0.00479 0.00688 0.01170 3.07955 D2 0.10352 -0.00233 -0.00233 -0.00540 -0.00775 0.09578 D3 -0.08269 0.00234 0.00476 0.01039 0.01517 -0.06751 D4 -3.04701 -0.00234 -0.00236 -0.00189 -0.00427 -3.05128 D5 0.01597 -0.00002 0.00020 0.00001 0.00021 0.01618 D6 -3.11067 -0.00005 0.00049 -0.00142 -0.00093 -3.11159 D7 -3.11717 -0.00000 0.00023 -0.00326 -0.00304 -3.12021 D8 0.03937 -0.00003 0.00052 -0.00469 -0.00418 0.03520 D9 1.04720 -0.00830 -0.00000 0.00000 0.00000 1.04720 D10 -2.90554 -0.00497 0.00113 0.00162 0.00282 -2.90272 D11 -2.27083 -0.00352 0.00723 0.01250 0.01969 -2.25114 D12 0.05963 -0.00019 0.00836 0.01413 0.02250 0.08213 D13 -2.89402 0.00095 0.00000 0.03086 0.03084 -2.86318 D14 -0.81751 0.00099 -0.00004 0.03370 0.03365 -0.78386 D15 1.29188 0.00092 -0.00001 0.03090 0.03088 1.32276 D16 1.03555 -0.00087 0.00165 0.02742 0.02909 1.06463 D17 3.11205 -0.00084 0.00161 0.03027 0.03189 -3.13924 D18 -1.06174 -0.00091 0.00164 0.02747 0.02912 -1.03262 D19 0.78288 -0.00076 0.00283 0.02270 0.02555 0.80842 D20 2.84656 -0.00074 0.00263 0.02280 0.02545 2.87201 D21 -1.33944 -0.00071 0.00260 0.02320 0.02581 -1.31363 D22 -3.12327 0.00082 0.00118 0.02645 0.02762 -3.09566 D23 -1.05958 0.00084 0.00098 0.02655 0.02751 -1.03207 D24 1.03759 0.00088 0.00094 0.02695 0.02788 1.06547 D25 3.12331 0.00001 -0.00023 0.00110 0.00087 3.12418 D26 -0.00400 -0.00001 0.00005 -0.00025 -0.00020 -0.00420 D27 3.12981 0.00000 -0.00053 0.00367 0.00314 3.13295 D28 -1.03288 0.00002 -0.00056 0.00418 0.00362 -1.02926 D29 1.00771 0.00002 -0.00058 0.00396 0.00338 1.01108 D30 3.14050 0.00001 -0.00005 0.00044 0.00038 3.14088 D31 -1.05441 0.00003 -0.00008 0.00077 0.00069 -1.05372 D32 1.05205 -0.00001 -0.00003 0.00017 0.00014 1.05219 D33 1.05563 -0.00008 0.00010 -0.00101 -0.00092 1.05472 D34 -3.13927 -0.00006 0.00006 -0.00068 -0.00061 -3.13989 D35 -1.03282 -0.00009 0.00011 -0.00128 -0.00116 -1.03398 D36 -1.05667 0.00006 -0.00012 0.00112 0.00099 -1.05567 D37 1.03161 0.00008 -0.00016 0.00145 0.00130 1.03291 D38 3.13807 0.00005 -0.00011 0.00085 0.00075 3.13882 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.063982 0.001800 NO RMS Displacement 0.018507 0.001200 NO Predicted change in Energy=-2.620271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016802 -0.180185 -0.048838 2 6 0 0.104251 0.016465 1.278845 3 7 0 1.173390 -0.327726 2.091689 4 6 0 2.471190 0.279596 1.789418 5 1 0 3.261165 -0.273250 2.300392 6 1 0 2.666624 0.243354 0.719958 7 1 0 2.507793 1.327945 2.117430 8 6 0 -1.217158 0.170923 -0.752999 9 8 0 -2.215429 0.656171 -0.261017 10 8 0 -1.122514 -0.135662 -2.073522 11 6 0 -2.291042 0.145091 -2.872858 12 6 0 -1.979151 -0.252370 -4.299805 13 1 0 -2.844976 -0.053736 -4.935796 14 1 0 -1.131539 0.315317 -4.688355 15 1 0 -1.741382 -1.315634 -4.367397 16 1 0 -3.136147 -0.415451 -2.468696 17 1 0 -2.528531 1.207113 -2.787074 18 1 0 0.830628 -0.588227 -0.633516 19 6 0 0.882496 -0.290058 3.524140 20 1 0 -0.064885 -0.789034 3.723057 21 1 0 1.665309 -0.826602 4.062455 22 1 0 0.835168 0.736111 3.917786 23 1 0 -0.797316 0.349850 1.788010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345014 0.000000 3 N 2.437483 1.386449 0.000000 4 C 3.100743 2.435636 1.464409 0.000000 5 H 4.006674 3.330706 2.098888 1.091236 0.000000 6 H 2.791414 2.632411 2.106544 1.087774 1.765823 7 H 3.629353 2.863602 2.126626 1.099075 1.779008 8 C 1.463481 2.428656 3.749083 4.481027 5.438370 9 O 2.393191 2.856802 4.241152 5.129375 6.117003 10 O 2.323654 3.573018 4.759942 5.292395 6.194085 11 C 3.661562 4.794853 6.072279 6.665866 7.600298 12 C 4.696781 5.961055 7.127089 7.560897 8.427571 13 H 5.664638 6.879290 8.099869 8.579116 9.470774 14 H 4.805136 6.101146 7.189938 7.412319 8.275557 15 H 4.799000 6.087767 7.154834 7.628689 8.400681 16 H 3.981476 4.973007 6.275103 7.075087 7.980603 17 H 3.987637 4.988074 6.313658 6.841182 7.848208 18 H 1.081971 2.133168 2.759002 3.052077 3.822897 19 C 3.677998 2.396032 1.462174 2.420272 2.675054 20 H 3.821592 2.579071 2.099403 3.363422 3.654124 21 H 4.476401 3.300931 2.091597 2.653265 2.440865 22 H 4.152521 2.831278 2.140274 2.723036 3.085489 23 H 2.077916 1.087758 2.105946 3.269261 4.137881 6 7 8 9 10 6 H 0.000000 7 H 1.776089 0.000000 8 C 4.154349 4.842863 0.000000 9 O 4.996716 5.330770 1.214107 0.000000 10 O 4.722790 5.734574 1.358945 2.259786 0.000000 11 C 6.123433 7.023598 2.376489 2.662449 1.443336 12 C 6.857623 7.988176 3.652348 4.146454 2.388260 13 H 7.902756 8.961538 4.494002 4.770100 3.341587 14 H 6.609166 7.783885 3.938935 4.570812 2.653454 15 H 6.909569 8.191274 3.943163 4.579857 2.652771 16 H 6.653848 7.478371 2.640070 2.621057 2.071029 17 H 6.341746 7.030883 2.632651 2.604330 2.071011 18 H 2.427818 3.748640 2.187239 3.311457 2.468440 19 C 3.366167 2.690419 4.786958 4.981957 5.947917 20 H 4.188744 3.698420 4.720627 4.752504 5.928389 21 H 3.649620 3.022412 5.700199 5.995928 6.774922 22 H 3.717950 2.527692 5.133002 5.174449 6.363040 23 H 3.626425 3.462503 2.581668 2.510655 3.905497 11 12 13 14 15 11 C 0.000000 12 C 1.513746 0.000000 13 H 2.145247 1.092517 0.000000 14 H 2.160892 1.091644 1.770111 0.000000 15 H 2.160901 1.091620 1.770138 1.770572 0.000000 16 H 1.091676 2.172140 2.510418 3.078857 2.522056 17 H 1.091627 2.172617 2.511351 2.522253 3.079169 18 H 3.911168 4.631342 5.683780 4.594367 4.591973 19 C 7.154180 8.330940 9.247725 8.477494 8.379314 20 H 7.023849 8.265515 9.123886 8.550392 8.279093 21 H 8.043350 9.139979 10.094975 9.257593 9.105333 22 H 7.499023 8.742213 9.620459 8.838024 8.915858 23 H 4.898657 6.230642 7.040267 6.485076 6.446250 16 17 18 19 20 16 H 0.000000 17 H 1.761611 0.000000 18 H 4.374133 4.375501 0.000000 19 C 7.216599 7.328577 4.168657 0.000000 20 H 6.921706 7.241267 4.452190 1.089071 0.000000 21 H 8.116585 8.284946 4.775527 1.091082 1.763569 22 H 7.608192 7.516080 4.740068 1.100100 1.781596 23 H 4.916845 4.966226 3.064960 2.499079 2.361761 21 22 23 21 H 0.000000 22 H 1.775425 0.000000 23 H 3.552697 2.711115 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9710770 0.4715117 0.4344348 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5127962241 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001640 -0.000069 0.001195 Rot= 1.000000 0.000357 0.000084 0.000706 Ang= 0.09 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 Symmetry not 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) = -479.914126770 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003175470 0.007313717 -0.001412539 2 6 -0.004568280 -0.014059822 0.000004409 3 7 -0.000511919 0.011927291 0.005212467 4 6 0.001613816 -0.005040678 -0.003979578 5 1 0.000025028 0.000000312 -0.000010548 6 1 0.000023883 -0.000062013 -0.000045826 7 1 -0.000017106 -0.000039052 -0.000049202 8 6 0.000085799 -0.000004349 0.000060447 9 8 -0.000031749 -0.000008854 -0.000017787 10 8 -0.000067892 0.000011519 -0.000148944 11 6 0.000056309 -0.000007218 0.000127177 12 6 0.000047499 -0.000013729 0.000016734 13 1 0.000001240 0.000007635 0.000038192 14 1 0.000006468 -0.000002099 -0.000007273 15 1 0.000004084 -0.000006718 -0.000006732 16 1 -0.000002548 -0.000008669 0.000018321 17 1 0.000009413 0.000016886 0.000011690 18 1 0.000096144 0.000008766 0.000076458 19 6 0.000075274 -0.000090077 0.000075788 20 1 -0.000021179 0.000036490 -0.000005160 21 1 0.000018911 -0.000002409 -0.000003479 22 1 -0.000018792 -0.000005822 -0.000041619 23 1 0.000000129 0.000028895 0.000087003 ------------------------------------------------------------------- Cartesian Forces: Max 0.014059822 RMS 0.002685933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007849881 RMS 0.001163682 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 6 out of 31 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 1 2 3 DE= -2.54D-05 DEPred=-2.62D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.0905D+00 3.2273D-01 Trust test= 9.71D-01 RLast= 1.08D-01 DXMaxT set to 6.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00209 0.00576 0.00832 0.01057 Eigenvalues --- 0.01194 0.01813 0.02153 0.02308 0.02536 Eigenvalues --- 0.05357 0.05661 0.05741 0.05810 0.07175 Eigenvalues --- 0.07279 0.07482 0.07552 0.07758 0.11297 Eigenvalues --- 0.13422 0.13629 0.14881 0.15486 0.15954 Eigenvalues --- 0.16000 0.16002 0.16036 0.16325 0.16490 Eigenvalues --- 0.17188 0.17443 0.20117 0.20778 0.21875 Eigenvalues --- 0.22167 0.23432 0.24932 0.25154 0.27136 Eigenvalues --- 0.30977 0.34020 0.34214 0.34381 0.34423 Eigenvalues --- 0.34522 0.34557 0.34599 0.34613 0.34615 Eigenvalues --- 0.34924 0.35146 0.35266 0.35845 0.36076 Eigenvalues --- 0.37761 0.39559 0.40308 0.49556 0.53495 Eigenvalues --- 0.56592 0.963041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.49033073D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77345 0.22655 Iteration 1 RMS(Cart)= 0.00445499 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54171 -0.00006 0.00015 -0.00021 -0.00006 2.54165 R2 2.76558 -0.00014 0.00036 -0.00075 -0.00039 2.76518 R3 2.04463 0.00003 -0.00008 0.00014 0.00006 2.04469 R4 2.62001 -0.00008 -0.00025 0.00010 -0.00016 2.61985 R5 2.05556 0.00005 -0.00006 0.00017 0.00011 2.05568 R6 2.76733 0.00017 0.00009 0.00054 0.00062 2.76795 R7 2.76311 0.00001 0.00034 -0.00020 0.00014 2.76325 R8 2.06214 0.00001 0.00002 -0.00015 -0.00012 2.06201 R9 2.05560 0.00005 0.00023 0.00002 0.00025 2.05584 R10 2.07695 -0.00005 -0.00019 0.00001 -0.00018 2.07677 R11 2.29433 0.00002 -0.00003 0.00004 0.00001 2.29434 R12 2.56803 -0.00004 -0.00014 0.00011 -0.00004 2.56800 R13 2.72751 -0.00021 -0.00021 -0.00028 -0.00049 2.72702 R14 2.86057 -0.00002 -0.00010 0.00006 -0.00004 2.86053 R15 2.06297 0.00001 0.00002 0.00002 0.00005 2.06302 R16 2.06288 0.00002 -0.00000 0.00003 0.00003 2.06291 R17 2.06456 -0.00002 -0.00003 -0.00002 -0.00005 2.06450 R18 2.06291 0.00001 0.00001 0.00001 0.00002 2.06293 R19 2.06286 0.00001 0.00001 0.00001 0.00002 2.06288 R20 2.05805 0.00000 -0.00014 0.00016 0.00002 2.05806 R21 2.06185 0.00001 0.00014 -0.00015 -0.00001 2.06184 R22 2.07889 -0.00002 -0.00016 0.00007 -0.00008 2.07880 A1 2.08828 0.00005 -0.00064 0.00101 0.00037 2.08866 A2 2.14082 -0.00014 0.00146 -0.00260 -0.00113 2.13969 A3 2.05407 0.00009 -0.00083 0.00159 0.00076 2.05482 A4 2.20504 0.00003 0.00081 -0.00174 -0.00091 2.20412 A5 2.04090 0.00066 -0.00117 0.00222 0.00106 2.04196 A6 2.02728 -0.00016 -0.00023 0.00012 -0.00010 2.02718 A7 2.04815 -0.00050 -0.00009 -0.00029 -0.00038 2.04777 A8 1.99824 -0.00051 0.00010 0.00002 0.00012 1.99836 A9 1.94749 0.00272 -0.00041 0.00043 0.00002 1.94750 A10 1.91219 0.00003 -0.00019 -0.00011 -0.00029 1.91190 A11 1.92660 -0.00003 0.00026 -0.00047 -0.00021 1.92639 A12 1.94281 0.00001 0.00008 0.00035 0.00043 1.94324 A13 1.88959 -0.00003 -0.00055 0.00009 -0.00046 1.88914 A14 1.89588 0.00001 0.00007 0.00039 0.00046 1.89634 A15 1.89570 0.00002 0.00032 -0.00026 0.00006 1.89576 A16 2.20705 0.00004 0.00027 -0.00020 0.00007 2.20712 A17 1.93339 -0.00000 -0.00022 0.00026 0.00004 1.93343 A18 2.14266 -0.00003 -0.00005 -0.00006 -0.00011 2.14255 A19 2.02404 -0.00018 -0.00049 -0.00007 -0.00056 2.02348 A20 1.87987 -0.00007 -0.00029 0.00001 -0.00029 1.87958 A21 1.89846 0.00002 -0.00015 0.00013 -0.00001 1.89844 A22 1.89848 0.00001 -0.00006 0.00005 -0.00001 1.89847 A23 1.95376 0.00002 0.00013 -0.00002 0.00010 1.95387 A24 1.95449 0.00003 0.00022 -0.00009 0.00013 1.95463 A25 1.87762 -0.00001 0.00014 -0.00007 0.00007 1.87769 A26 1.91530 -0.00005 -0.00021 -0.00008 -0.00030 1.91500 A27 1.93795 0.00002 0.00006 0.00004 0.00010 1.93805 A28 1.93799 0.00002 0.00009 0.00000 0.00010 1.93808 A29 1.88977 0.00001 0.00003 0.00003 0.00005 1.88983 A30 1.88985 0.00001 0.00002 0.00003 0.00005 1.88989 A31 1.89163 -0.00001 0.00002 -0.00001 0.00000 1.89164 A32 1.91792 0.00001 -0.00014 0.00000 -0.00014 1.91778 A33 1.90492 0.00000 0.00017 -0.00006 0.00011 1.90503 A34 1.96399 -0.00006 -0.00028 -0.00006 -0.00034 1.96365 A35 1.88462 0.00003 0.00000 0.00035 0.00035 1.88498 A36 1.90138 -0.00001 0.00027 -0.00056 -0.00030 1.90108 A37 1.88918 0.00003 -0.00001 0.00036 0.00034 1.88952 D1 3.07955 0.00206 -0.00265 0.00275 0.00009 3.07964 D2 0.09578 -0.00208 0.00176 -0.00203 -0.00027 0.09551 D3 -0.06751 0.00204 -0.00344 0.00266 -0.00078 -0.06829 D4 -3.05128 -0.00209 0.00097 -0.00211 -0.00114 -3.05242 D5 0.01618 -0.00002 -0.00005 -0.00121 -0.00126 0.01492 D6 -3.11159 -0.00001 0.00021 -0.00131 -0.00110 -3.11270 D7 -3.12021 -0.00001 0.00069 -0.00112 -0.00043 -3.12064 D8 0.03520 0.00001 0.00095 -0.00122 -0.00027 0.03493 D9 1.04720 -0.00785 -0.00000 0.00000 -0.00000 1.04720 D10 -2.90272 -0.00468 -0.00064 0.00037 -0.00027 -2.90299 D11 -2.25114 -0.00368 -0.00446 0.00490 0.00045 -2.25069 D12 0.08213 -0.00051 -0.00510 0.00528 0.00018 0.08231 D13 -2.86318 0.00086 -0.00699 -0.00510 -0.01209 -2.87527 D14 -0.78386 0.00082 -0.00762 -0.00534 -0.01296 -0.79682 D15 1.32276 0.00082 -0.00700 -0.00575 -0.01275 1.31001 D16 1.06463 -0.00087 -0.00659 -0.00530 -0.01188 1.05275 D17 -3.13924 -0.00090 -0.00723 -0.00553 -0.01276 3.13119 D18 -1.03262 -0.00090 -0.00660 -0.00594 -0.01254 -1.04516 D19 0.80842 -0.00084 -0.00579 0.00360 -0.00219 0.80623 D20 2.87201 -0.00080 -0.00577 0.00399 -0.00177 2.87024 D21 -1.31363 -0.00080 -0.00585 0.00436 -0.00149 -1.31512 D22 -3.09566 0.00078 -0.00626 0.00363 -0.00263 -3.09828 D23 -1.03207 0.00082 -0.00623 0.00402 -0.00221 -1.03428 D24 1.06547 0.00082 -0.00632 0.00439 -0.00192 1.06355 D25 3.12418 -0.00001 -0.00020 -0.00004 -0.00024 3.12394 D26 -0.00420 0.00000 0.00005 -0.00014 -0.00009 -0.00429 D27 3.13295 0.00001 -0.00071 0.00063 -0.00008 3.13287 D28 -1.02926 0.00000 -0.00082 0.00068 -0.00014 -1.02940 D29 1.01108 0.00001 -0.00076 0.00070 -0.00007 1.01102 D30 3.14088 0.00000 -0.00009 0.00010 0.00002 3.14090 D31 -1.05372 -0.00000 -0.00016 0.00011 -0.00004 -1.05377 D32 1.05219 0.00001 -0.00003 0.00012 0.00009 1.05228 D33 1.05472 0.00001 0.00021 -0.00005 0.00016 1.05488 D34 -3.13989 0.00001 0.00014 -0.00004 0.00010 -3.13979 D35 -1.03398 0.00002 0.00026 -0.00003 0.00023 -1.03374 D36 -1.05567 -0.00001 -0.00022 0.00012 -0.00010 -1.05578 D37 1.03291 -0.00002 -0.00029 0.00013 -0.00017 1.03274 D38 3.13882 -0.00001 -0.00017 0.00014 -0.00003 3.13879 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025349 0.001800 NO RMS Displacement 0.004454 0.001200 NO Predicted change in Energy=-1.693422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015665 -0.180603 -0.048063 2 6 0 0.103069 0.016249 1.279562 3 7 0 1.172767 -0.328175 2.091428 4 6 0 2.470430 0.279537 1.787762 5 1 0 3.259576 -0.265922 2.307735 6 1 0 2.670390 0.231619 0.719466 7 1 0 2.503181 1.331518 2.104016 8 6 0 -1.217871 0.170192 -0.752689 9 8 0 -2.216833 0.654409 -0.261085 10 8 0 -1.122253 -0.135469 -2.073336 11 6 0 -2.290740 0.145084 -2.872334 12 6 0 -1.978088 -0.250976 -4.299481 13 1 0 -2.844006 -0.052398 -4.935314 14 1 0 -1.130837 0.317683 -4.687423 15 1 0 -1.739523 -1.314016 -4.367971 16 1 0 -3.135445 -0.416514 -2.468733 17 1 0 -2.529009 1.206873 -2.785608 18 1 0 0.830491 -0.588112 -0.631780 19 6 0 0.883267 -0.290514 3.524239 20 1 0 -0.065133 -0.787375 3.723643 21 1 0 1.665470 -0.828781 4.061711 22 1 0 0.838105 0.735690 3.917927 23 1 0 -0.797923 0.350002 1.789633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344982 0.000000 3 N 2.436818 1.386365 0.000000 4 C 3.099653 2.435567 1.464738 0.000000 5 H 4.009990 3.331711 2.098914 1.091169 0.000000 6 H 2.794027 2.636518 2.106781 1.087904 1.765584 7 H 3.620178 2.858355 2.127143 1.098978 1.779171 8 C 1.463272 2.428708 3.748669 4.479889 5.440949 9 O 2.393047 2.857059 4.241365 5.129204 6.118570 10 O 2.323495 3.573004 4.759151 5.290338 6.197680 11 C 3.660886 4.794284 6.071144 6.663581 7.603161 12 C 4.696229 5.960566 7.125838 7.558127 8.431409 13 H 5.663866 6.878564 8.098495 8.576314 9.474232 14 H 4.804833 6.100680 7.188641 7.409359 8.279406 15 H 4.798637 6.087641 7.153821 7.626018 8.405626 16 H 3.980552 4.972421 6.274039 7.073052 7.983334 17 H 3.986805 4.987086 6.312290 6.838863 7.849777 18 H 1.082003 2.132515 2.756915 3.048999 3.826880 19 C 3.677791 2.396119 1.462250 2.420619 2.669706 20 H 3.821055 2.578301 2.099377 3.363780 3.651082 21 H 4.475738 3.300837 2.091740 2.654652 2.436066 22 H 4.152719 2.831756 2.140071 2.722162 3.075624 23 H 2.078603 1.087818 2.105854 3.269112 4.136555 6 7 8 9 10 6 H 0.000000 7 H 1.776152 0.000000 8 C 4.158074 4.832770 0.000000 9 O 5.002517 5.322659 1.214111 0.000000 10 O 4.724260 5.722420 1.358926 2.259705 0.000000 11 C 6.125465 7.010946 2.375831 2.661484 1.443076 12 C 6.857920 7.974386 3.651719 4.145524 2.387785 13 H 7.903528 8.947614 4.493130 4.768789 3.340996 14 H 6.609931 7.769015 3.938460 4.570038 2.653088 15 H 6.907845 8.178386 3.942747 4.579196 2.652422 16 H 6.655254 7.467245 2.639341 2.620007 2.070813 17 H 6.345897 7.017613 2.631834 2.603053 2.070791 18 H 2.425500 3.737304 2.187562 3.311715 2.469045 19 C 3.366479 2.696690 4.787394 4.983189 5.948024 20 H 4.188856 3.702584 4.720518 4.752538 5.928529 21 H 3.647590 3.033351 5.700004 5.996556 6.774281 22 H 3.720418 2.533330 5.134343 5.177199 6.363737 23 H 3.631592 3.458250 2.583038 2.512253 3.906840 11 12 13 14 15 11 C 0.000000 12 C 1.513725 0.000000 13 H 2.144992 1.092488 0.000000 14 H 2.160953 1.091654 1.770130 0.000000 15 H 2.160959 1.091631 1.770152 1.770590 0.000000 16 H 1.091702 2.172215 2.510287 3.078975 2.522144 17 H 1.091645 2.172706 2.511220 2.522389 3.079292 18 H 3.911489 4.631826 5.684129 4.595162 4.592498 19 C 7.154034 8.330637 9.247340 8.476905 8.379353 20 H 7.023512 8.265449 9.123589 8.550025 8.279804 21 H 8.042449 9.138868 10.093790 9.256406 9.104338 22 H 7.499742 8.742440 9.620754 8.837619 8.916365 23 H 4.899431 6.231474 7.040831 6.485687 6.447608 16 17 18 19 20 16 H 0.000000 17 H 1.761692 0.000000 18 H 4.374070 4.375750 0.000000 19 C 7.216760 7.328025 4.166994 0.000000 20 H 6.921696 7.240032 4.451017 1.089080 0.000000 21 H 8.115752 8.283919 4.773255 1.091077 1.763799 22 H 7.609605 7.516439 4.738390 1.100056 1.781379 23 H 4.917849 4.966258 3.065131 2.499103 2.360297 21 22 23 21 H 0.000000 22 H 1.775605 0.000000 23 H 3.552488 2.712006 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9700905 0.4716646 0.4345320 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5454450270 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.88D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000481 -0.000229 0.000118 Rot= 1.000000 -0.000125 0.000007 -0.000162 Ang= -0.02 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 Symmetry not 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) = -479.914128421 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003259011 0.007357376 -0.001330824 2 6 -0.004560817 -0.014064952 0.000009141 3 7 -0.000237850 0.011893546 0.005370302 4 6 0.001449117 -0.005138164 -0.004123617 5 1 -0.000000224 -0.000021829 0.000002848 6 1 0.000016812 -0.000015411 0.000008112 7 1 -0.000008320 -0.000021167 0.000011993 8 6 0.000070606 -0.000021862 0.000038013 9 8 -0.000018869 0.000005878 0.000011383 10 8 -0.000025348 0.000015914 -0.000035088 11 6 0.000037579 -0.000022399 0.000022479 12 6 -0.000009361 0.000001008 -0.000011490 13 1 -0.000000599 0.000000276 -0.000004093 14 1 -0.000000809 -0.000000861 0.000002433 15 1 -0.000000533 0.000001202 0.000001718 16 1 -0.000005105 0.000006397 -0.000004801 17 1 -0.000005602 0.000003262 -0.000007882 18 1 0.000012335 -0.000003008 0.000016726 19 6 0.000030193 0.000006941 -0.000002046 20 1 0.000000941 0.000010867 0.000002790 21 1 0.000000594 0.000004851 -0.000002650 22 1 -0.000007486 0.000008167 0.000019378 23 1 0.000003734 -0.000006030 0.000005175 ------------------------------------------------------------------- Cartesian Forces: Max 0.014064952 RMS 0.002694658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007839775 RMS 0.001161194 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 6 out of 31 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 1 2 3 4 DE= -1.65D-06 DEPred=-1.69D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 1.0905D+00 9.3727D-02 Trust test= 9.74D-01 RLast= 3.12D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00215 0.00576 0.00827 0.01077 Eigenvalues --- 0.01205 0.01818 0.02156 0.02336 0.02534 Eigenvalues --- 0.05358 0.05660 0.05753 0.05811 0.07179 Eigenvalues --- 0.07266 0.07519 0.07558 0.07717 0.11289 Eigenvalues --- 0.12613 0.13628 0.14883 0.15500 0.15947 Eigenvalues --- 0.16000 0.16003 0.16074 0.16352 0.16626 Eigenvalues --- 0.17183 0.17427 0.19794 0.20973 0.21870 Eigenvalues --- 0.22150 0.23650 0.24938 0.25189 0.27465 Eigenvalues --- 0.30992 0.34015 0.34183 0.34371 0.34422 Eigenvalues --- 0.34518 0.34565 0.34600 0.34614 0.34622 Eigenvalues --- 0.34876 0.35112 0.35201 0.35713 0.36091 Eigenvalues --- 0.37755 0.39719 0.40291 0.49464 0.53552 Eigenvalues --- 0.56943 0.962981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.76109928D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95364 0.03550 0.01087 Iteration 1 RMS(Cart)= 0.00040418 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54165 -0.00001 0.00001 -0.00003 -0.00002 2.54163 R2 2.76518 -0.00004 0.00004 -0.00017 -0.00014 2.76505 R3 2.04469 0.00000 -0.00001 0.00002 0.00001 2.04470 R4 2.61985 0.00004 -0.00000 0.00005 0.00005 2.61990 R5 2.05568 -0.00000 -0.00001 0.00000 -0.00000 2.05567 R6 2.76795 -0.00001 -0.00002 0.00004 0.00002 2.76797 R7 2.76325 0.00001 0.00001 0.00006 0.00007 2.76332 R8 2.06201 0.00001 0.00001 0.00003 0.00003 2.06204 R9 2.05584 -0.00000 -0.00000 -0.00000 -0.00000 2.05584 R10 2.07677 -0.00002 -0.00000 -0.00005 -0.00005 2.07671 R11 2.29434 0.00002 -0.00000 0.00003 0.00002 2.29436 R12 2.56800 0.00003 -0.00001 0.00006 0.00006 2.56805 R13 2.72702 -0.00001 0.00001 -0.00006 -0.00005 2.72697 R14 2.86053 0.00001 -0.00000 0.00003 0.00002 2.86055 R15 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06301 R16 2.06291 0.00000 -0.00000 0.00002 0.00001 2.06292 R17 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R18 2.06293 -0.00000 -0.00000 -0.00001 -0.00001 2.06292 R19 2.06288 -0.00000 -0.00000 -0.00000 -0.00000 2.06288 R20 2.05806 -0.00001 -0.00001 -0.00000 -0.00001 2.05805 R21 2.06184 -0.00000 0.00001 -0.00002 -0.00001 2.06183 R22 2.07880 0.00002 -0.00000 0.00004 0.00004 2.07884 A1 2.08866 0.00002 -0.00005 0.00015 0.00011 2.08876 A2 2.13969 -0.00003 0.00012 -0.00036 -0.00024 2.13945 A3 2.05482 0.00001 -0.00007 0.00021 0.00013 2.05495 A4 2.20412 0.00021 0.00008 0.00003 0.00011 2.20424 A5 2.04196 0.00050 -0.00011 0.00012 0.00001 2.04197 A6 2.02718 -0.00018 -0.00001 -0.00015 -0.00016 2.02702 A7 2.04777 -0.00050 0.00001 0.00016 0.00017 2.04794 A8 1.99836 -0.00052 -0.00000 -0.00002 -0.00002 1.99834 A9 1.94750 0.00272 -0.00002 -0.00042 -0.00045 1.94705 A10 1.91190 -0.00003 0.00000 -0.00021 -0.00020 1.91170 A11 1.92639 0.00002 0.00002 0.00012 0.00014 1.92653 A12 1.94324 -0.00001 -0.00002 -0.00006 -0.00008 1.94316 A13 1.88914 -0.00001 -0.00001 -0.00010 -0.00011 1.88903 A14 1.89634 0.00001 -0.00002 0.00007 0.00005 1.89639 A15 1.89576 0.00001 0.00001 0.00018 0.00019 1.89595 A16 2.20712 -0.00001 0.00001 -0.00004 -0.00003 2.20710 A17 1.93343 0.00001 -0.00001 0.00006 0.00004 1.93348 A18 2.14255 -0.00000 0.00000 -0.00002 -0.00002 2.14253 A19 2.02348 0.00003 0.00000 0.00007 0.00007 2.02355 A20 1.87958 0.00001 -0.00000 0.00006 0.00006 1.87964 A21 1.89844 0.00000 -0.00001 0.00007 0.00006 1.89850 A22 1.89847 0.00000 -0.00000 0.00004 0.00004 1.89851 A23 1.95387 -0.00001 0.00000 -0.00004 -0.00004 1.95383 A24 1.95463 -0.00001 0.00000 -0.00007 -0.00007 1.95456 A25 1.87769 0.00000 0.00000 -0.00005 -0.00005 1.87765 A26 1.91500 0.00001 0.00000 0.00002 0.00003 1.91503 A27 1.93805 -0.00000 -0.00000 -0.00001 -0.00001 1.93803 A28 1.93808 -0.00000 0.00000 -0.00002 -0.00002 1.93806 A29 1.88983 -0.00000 -0.00000 0.00001 0.00000 1.88983 A30 1.88989 -0.00000 -0.00000 0.00001 0.00000 1.88990 A31 1.89164 0.00000 0.00000 -0.00000 -0.00000 1.89163 A32 1.91778 0.00000 -0.00000 0.00006 0.00006 1.91784 A33 1.90503 -0.00001 0.00000 -0.00002 -0.00002 1.90501 A34 1.96365 0.00002 0.00000 0.00008 0.00008 1.96373 A35 1.88498 0.00000 -0.00002 0.00005 0.00004 1.88501 A36 1.90108 -0.00002 0.00003 -0.00015 -0.00013 1.90096 A37 1.88952 -0.00001 -0.00002 -0.00002 -0.00003 1.88949 D1 3.07964 0.00207 -0.00013 -0.00010 -0.00024 3.07940 D2 0.09551 -0.00207 0.00010 -0.00009 0.00001 0.09552 D3 -0.06829 0.00207 -0.00013 -0.00008 -0.00021 -0.06850 D4 -3.05242 -0.00207 0.00010 -0.00007 0.00004 -3.05239 D5 0.01492 -0.00000 0.00006 -0.00030 -0.00024 0.01468 D6 -3.11270 0.00000 0.00006 -0.00025 -0.00019 -3.11289 D7 -3.12064 -0.00000 0.00005 -0.00032 -0.00027 -3.12091 D8 0.03493 0.00000 0.00006 -0.00028 -0.00022 0.03471 D9 1.04720 -0.00784 0.00000 0.00000 0.00000 1.04720 D10 -2.90299 -0.00469 -0.00002 -0.00053 -0.00054 -2.90353 D11 -2.25069 -0.00368 -0.00023 0.00000 -0.00023 -2.25092 D12 0.08231 -0.00052 -0.00025 -0.00052 -0.00077 0.08154 D13 -2.87527 0.00085 0.00023 -0.00011 0.00012 -2.87515 D14 -0.79682 0.00084 0.00024 -0.00029 -0.00006 -0.79688 D15 1.31001 0.00086 0.00026 -0.00002 0.00023 1.31024 D16 1.05275 -0.00085 0.00023 0.00023 0.00047 1.05321 D17 3.13119 -0.00086 0.00024 0.00005 0.00029 3.13149 D18 -1.04516 -0.00084 0.00026 0.00032 0.00058 -1.04458 D19 0.80623 -0.00080 -0.00018 0.00005 -0.00013 0.80611 D20 2.87024 -0.00080 -0.00019 0.00013 -0.00006 2.87018 D21 -1.31512 -0.00080 -0.00021 0.00015 -0.00006 -1.31518 D22 -3.09828 0.00080 -0.00018 -0.00018 -0.00036 -3.09865 D23 -1.03428 0.00080 -0.00020 -0.00010 -0.00030 -1.03458 D24 1.06355 0.00080 -0.00021 -0.00008 -0.00030 1.06325 D25 3.12394 -0.00000 0.00000 -0.00014 -0.00014 3.12380 D26 -0.00429 0.00000 0.00001 -0.00009 -0.00009 -0.00438 D27 3.13287 0.00001 -0.00003 0.00072 0.00069 3.13356 D28 -1.02940 0.00001 -0.00003 0.00075 0.00071 -1.02869 D29 1.01102 0.00001 -0.00003 0.00075 0.00071 1.01173 D30 3.14090 0.00000 -0.00000 0.00008 0.00008 3.14098 D31 -1.05377 0.00000 -0.00001 0.00010 0.00009 -1.05367 D32 1.05228 -0.00000 -0.00001 0.00007 0.00007 1.05235 D33 1.05488 -0.00000 0.00000 -0.00001 -0.00001 1.05487 D34 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D35 -1.03374 -0.00001 0.00000 -0.00002 -0.00002 -1.03377 D36 -1.05578 0.00000 -0.00001 0.00013 0.00013 -1.05565 D37 1.03274 0.00001 -0.00001 0.00015 0.00014 1.03288 D38 3.13879 0.00000 -0.00001 0.00012 0.00012 3.13890 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-6.669466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4633 -DE/DX = 0.0 ! ! R3 R(1,18) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3864 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4647 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4622 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,7) 1.099 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2141 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3589 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4431 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5137 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0916 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0891 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0911 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6712 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.5952 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.7327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.287 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 116.9956 -DE/DX = 0.0005 ! ! A6 A(3,2,23) 116.1488 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 117.3285 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 114.4978 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 111.5836 -DE/DX = 0.0027 ! ! A10 A(3,4,5) 109.5437 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.3739 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.3395 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.2397 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.6522 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.6188 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.4588 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.7774 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.7588 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9367 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6919 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.7728 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.7744 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9484 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9918 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5839 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7215 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0421 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0439 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2791 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2828 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3827 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.8809 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.1503 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.5091 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.0013 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.9241 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.2614 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.4502 -DE/DX = 0.0021 ! ! D2 D(8,1,2,23) 5.4721 -DE/DX = -0.0021 ! ! D3 D(18,1,2,3) -3.9128 -DE/DX = 0.0021 ! ! D4 D(18,1,2,23) -174.8909 -DE/DX = -0.0021 ! ! D5 D(2,1,8,9) 0.855 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.3443 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -178.7994 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 2.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 59.9999 -DE/DX = -0.0078 ! ! D10 D(1,2,3,19) -166.329 -DE/DX = -0.0047 ! ! D11 D(23,2,3,4) -128.955 -DE/DX = -0.0037 ! ! D12 D(23,2,3,19) 4.7161 -DE/DX = -0.0005 ! ! D13 D(2,3,4,5) -164.7407 -DE/DX = 0.0009 ! ! D14 D(2,3,4,6) -45.6546 -DE/DX = 0.0008 ! ! D15 D(2,3,4,7) 75.0581 -DE/DX = 0.0009 ! ! D16 D(19,3,4,5) 60.318 -DE/DX = -0.0008 ! ! D17 D(19,3,4,6) 179.4041 -DE/DX = -0.0009 ! ! D18 D(19,3,4,7) -59.8832 -DE/DX = -0.0008 ! ! D19 D(2,3,19,20) 46.1938 -DE/DX = -0.0008 ! ! D20 D(2,3,19,21) 164.4525 -DE/DX = -0.0008 ! ! D21 D(2,3,19,22) -75.3508 -DE/DX = -0.0008 ! ! D22 D(4,3,19,20) -177.5186 -DE/DX = 0.0008 ! ! D23 D(4,3,19,21) -59.2599 -DE/DX = 0.0008 ! ! D24 D(4,3,19,22) 60.9367 -DE/DX = 0.0008 ! ! D25 D(1,8,10,11) 178.9883 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2459 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.5001 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.9802 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 57.927 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9602 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3764 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2911 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4399 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8967 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2292 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4916 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.1718 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04409288 RMS(Int)= 0.01548978 Iteration 2 RMS(Cart)= 0.00277456 RMS(Int)= 0.01545833 Iteration 3 RMS(Cart)= 0.00001730 RMS(Int)= 0.01545832 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.01545832 Iteration 1 RMS(Cart)= 0.02461446 RMS(Int)= 0.00813937 Iteration 2 RMS(Cart)= 0.01303687 RMS(Int)= 0.00909216 Iteration 3 RMS(Cart)= 0.00686321 RMS(Int)= 0.01022529 Iteration 4 RMS(Cart)= 0.00360233 RMS(Int)= 0.01094017 Iteration 5 RMS(Cart)= 0.00188793 RMS(Int)= 0.01134092 Iteration 6 RMS(Cart)= 0.00098867 RMS(Int)= 0.01155710 Iteration 7 RMS(Cart)= 0.00051754 RMS(Int)= 0.01167187 Iteration 8 RMS(Cart)= 0.00027086 RMS(Int)= 0.01173237 Iteration 9 RMS(Cart)= 0.00014174 RMS(Int)= 0.01176415 Iteration 10 RMS(Cart)= 0.00007417 RMS(Int)= 0.01178080 Iteration 11 RMS(Cart)= 0.00003881 RMS(Int)= 0.01178953 Iteration 12 RMS(Cart)= 0.00002031 RMS(Int)= 0.01179410 Iteration 13 RMS(Cart)= 0.00001063 RMS(Int)= 0.01179649 Iteration 14 RMS(Cart)= 0.00000556 RMS(Int)= 0.01179774 Iteration 15 RMS(Cart)= 0.00000291 RMS(Int)= 0.01179839 Iteration 16 RMS(Cart)= 0.00000152 RMS(Int)= 0.01179874 Iteration 17 RMS(Cart)= 0.00000080 RMS(Int)= 0.01179892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030850 -0.157241 -0.084897 2 6 0 0.148087 0.088127 1.232407 3 7 0 1.190904 -0.325499 2.047268 4 6 0 2.491192 0.332464 1.892480 5 1 0 3.257886 -0.250119 2.405926 6 1 0 2.760406 0.397316 0.839683 7 1 0 2.479236 1.347420 2.315177 8 6 0 -1.198166 0.217589 -0.784919 9 8 0 -2.167984 0.762855 -0.298466 10 8 0 -1.136836 -0.143762 -2.093663 11 6 0 -2.305420 0.154285 -2.886127 12 6 0 -2.033125 -0.311617 -4.300611 13 1 0 -2.900228 -0.101719 -4.931187 14 1 0 -1.168985 0.204358 -4.723813 15 1 0 -1.840797 -1.385937 -4.329390 16 1 0 -3.166464 -0.354143 -2.447627 17 1 0 -2.497318 1.228064 -2.839148 18 1 0 0.818419 -0.621966 -0.663568 19 6 0 0.889551 -0.360842 3.477895 20 1 0 -0.062451 -0.863262 3.643599 21 1 0 1.665118 -0.929649 3.993177 22 1 0 0.845095 0.643882 3.923984 23 1 0 -0.754221 0.429397 1.735128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345080 0.000000 3 N 2.433138 1.386561 0.000000 4 C 3.194231 2.446536 1.465477 0.000000 5 H 4.077571 3.341019 2.099222 1.091261 0.000000 6 H 2.934767 2.659707 2.108094 1.088607 1.766289 7 H 3.744189 2.862248 2.128434 1.099523 1.779512 8 C 1.463218 2.428736 3.744847 4.559937 5.500604 9 O 2.393128 2.857099 4.238999 5.166566 6.146537 10 O 2.323535 3.573169 4.753810 5.410981 6.290564 11 C 3.660888 4.794413 6.065712 6.773059 7.688937 12 C 4.696389 5.960853 7.119699 7.696666 8.542612 13 H 5.663994 6.878819 8.092359 8.707374 9.580064 14 H 4.805195 6.101208 7.190088 7.562318 8.404577 15 H 4.798799 6.087865 7.139853 7.773718 8.523563 16 H 3.980462 4.972373 6.260315 7.163590 8.052333 17 H 3.987055 4.987503 6.316138 6.933660 7.925794 18 H 1.082171 2.132674 2.752321 3.200389 3.938409 19 C 3.670464 2.406982 1.462448 2.357851 2.601996 20 H 3.795899 2.600638 2.099609 3.319227 3.596166 21 H 4.460732 3.310454 2.091994 2.586166 2.349050 22 H 4.168443 2.835361 2.140408 2.633177 2.987523 23 H 2.067116 1.087820 2.109694 3.250670 4.124162 6 7 8 9 10 6 H 0.000000 7 H 1.777311 0.000000 8 C 4.282748 4.940688 0.000000 9 O 5.071295 5.363721 1.214290 0.000000 10 O 4.907727 5.893850 1.359098 2.260078 0.000000 11 C 6.293117 7.167292 2.375941 2.661811 1.443059 12 C 7.064216 8.178169 3.652028 4.146063 2.387913 13 H 8.099059 9.140483 4.493386 4.769253 3.341087 14 H 6.813944 8.010211 3.939025 4.570953 2.653283 15 H 7.146354 8.383566 3.943037 4.579596 2.652741 16 H 6.819009 7.579811 2.639256 2.619835 2.070976 17 H 6.470519 7.165710 2.632246 2.603833 2.070885 18 H 2.658951 3.938238 2.187737 3.312044 2.469184 19 C 3.321907 2.607138 4.781707 4.987196 5.932590 20 H 4.173670 3.621048 4.697856 4.755776 5.881170 21 H 3.592355 2.943385 5.687244 5.997953 6.746716 22 H 3.638973 2.398674 5.150767 5.188630 6.384396 23 H 3.627045 3.410933 2.567603 2.499085 3.890314 11 12 13 14 15 11 C 0.000000 12 C 1.513926 0.000000 13 H 2.145135 1.092498 0.000000 14 H 2.161269 1.091819 1.770280 0.000000 15 H 2.161288 1.091779 1.770246 1.770858 0.000000 16 H 1.091869 2.172514 2.510512 3.079427 2.522504 17 H 1.091803 2.173009 2.511431 2.522777 3.079747 18 H 3.911611 4.632030 5.684326 4.595451 4.592747 19 C 7.139606 8.309610 9.227255 8.474965 8.334225 20 H 6.978799 8.203556 9.064209 8.507515 8.185612 21 H 8.016540 9.101971 10.058435 9.236018 9.042386 22 H 7.519512 8.765905 9.643517 8.890112 8.913605 23 H 4.882408 6.214084 7.023332 6.476155 6.422963 16 17 18 19 20 16 H 0.000000 17 H 1.761937 0.000000 18 H 4.374229 4.376057 0.000000 19 C 7.180746 7.341699 4.150297 0.000000 20 H 6.855445 7.233826 4.402936 1.089124 0.000000 21 H 8.072133 8.286270 4.743084 1.091128 1.763833 22 H 7.595135 7.566568 4.759067 1.100201 1.781499 23 H 4.891655 4.959865 3.054882 2.522638 2.406611 21 22 23 21 H 0.000000 22 H 1.775733 0.000000 23 H 3.577568 2.719358 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0427056 0.4652874 0.4327933 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.0408352197 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.39D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.013071 0.019859 -0.025871 Rot= 0.999976 0.003682 -0.000712 0.005894 Ang= 0.80 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 Symmetry not 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) = -479.909393597 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006654373 0.008810786 -0.000753753 2 6 -0.012529314 -0.020260798 -0.001042256 3 7 0.011028003 0.012540665 0.014311397 4 6 0.003234863 -0.003159178 -0.012881299 5 1 -0.000380343 0.000008659 -0.000199234 6 1 0.000498094 0.000357557 -0.000414364 7 1 0.000102551 -0.000204507 -0.000180806 8 6 -0.001332295 0.001656329 -0.001266441 9 8 0.000725296 -0.000689324 -0.000200112 10 8 0.000110732 0.000005225 0.000764252 11 6 -0.000222936 -0.000083922 -0.000185932 12 6 0.000075082 -0.000016186 0.000026871 13 1 0.000013530 0.000006396 0.000021103 14 1 -0.000096321 -0.000054417 0.000054436 15 1 -0.000018893 0.000107556 0.000015059 16 1 0.000098520 0.000057130 -0.000036193 17 1 0.000053896 -0.000097647 0.000027749 18 1 0.000353216 0.000026047 0.000212767 19 6 -0.008363837 -0.002547178 0.000355409 20 1 -0.000483111 -0.000094053 0.000878422 21 1 -0.000162160 0.000030031 -0.000548532 22 1 -0.000148385 0.000015534 -0.000091834 23 1 0.000789437 0.003585297 0.001133293 ------------------------------------------------------------------- Cartesian Forces: Max 0.020260798 RMS 0.004604230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016433111 RMS 0.002725014 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.00216 0.00576 0.00829 0.01093 Eigenvalues --- 0.01207 0.01833 0.02157 0.02345 0.02536 Eigenvalues --- 0.05358 0.05660 0.05753 0.05812 0.07179 Eigenvalues --- 0.07266 0.07517 0.07558 0.07717 0.11288 Eigenvalues --- 0.12611 0.13628 0.14754 0.15443 0.15935 Eigenvalues --- 0.16000 0.16002 0.16070 0.16323 0.16614 Eigenvalues --- 0.17112 0.17409 0.19256 0.20970 0.21652 Eigenvalues --- 0.22143 0.23579 0.24937 0.25183 0.27452 Eigenvalues --- 0.30992 0.34014 0.34181 0.34372 0.34422 Eigenvalues --- 0.34518 0.34565 0.34600 0.34614 0.34622 Eigenvalues --- 0.34873 0.35112 0.35201 0.35712 0.36090 Eigenvalues --- 0.37756 0.39722 0.40293 0.49459 0.53551 Eigenvalues --- 0.56936 0.962981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54334733D-03 EMin= 2.08336254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06160524 RMS(Int)= 0.00171417 Iteration 2 RMS(Cart)= 0.00267765 RMS(Int)= 0.00033024 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00033023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033023 Iteration 1 RMS(Cart)= 0.00007343 RMS(Int)= 0.00002346 Iteration 2 RMS(Cart)= 0.00003861 RMS(Int)= 0.00002623 Iteration 3 RMS(Cart)= 0.00002030 RMS(Int)= 0.00002950 Iteration 4 RMS(Cart)= 0.00001068 RMS(Int)= 0.00003157 Iteration 5 RMS(Cart)= 0.00000561 RMS(Int)= 0.00003273 Iteration 6 RMS(Cart)= 0.00000295 RMS(Int)= 0.00003336 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00003370 Iteration 8 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54183 -0.00104 0.00000 -0.00671 -0.00671 2.53512 R2 2.76508 0.00110 0.00000 0.00602 0.00602 2.77110 R3 2.04501 0.00013 0.00000 0.00030 0.00030 2.04531 R4 2.62022 0.00266 0.00000 0.01880 0.01880 2.63902 R5 2.05568 0.00099 0.00000 0.00256 0.00256 2.05824 R6 2.76935 0.00316 0.00000 0.00465 0.00465 2.77400 R7 2.76363 0.00253 0.00000 0.00255 0.00255 2.76617 R8 2.06218 -0.00037 0.00000 0.00002 0.00002 2.06221 R9 2.05717 0.00055 0.00000 -0.00054 -0.00054 2.05663 R10 2.07780 -0.00026 0.00000 -0.00028 -0.00028 2.07752 R11 2.29467 -0.00097 0.00000 -0.00220 -0.00220 2.29247 R12 2.56832 -0.00064 0.00000 -0.00277 -0.00277 2.56556 R13 2.72699 0.00010 0.00000 0.00143 0.00143 2.72842 R14 2.86091 -0.00013 0.00000 -0.00051 -0.00051 2.86040 R15 2.06333 -0.00012 0.00000 -0.00038 -0.00038 2.06296 R16 2.06321 -0.00010 0.00000 -0.00045 -0.00045 2.06276 R17 2.06452 -0.00002 0.00000 -0.00002 -0.00002 2.06450 R18 2.06324 -0.00012 0.00000 -0.00042 -0.00042 2.06281 R19 2.06316 -0.00011 0.00000 -0.00039 -0.00039 2.06277 R20 2.05815 0.00060 0.00000 0.00020 0.00020 2.05835 R21 2.06193 -0.00039 0.00000 -0.00030 -0.00030 2.06163 R22 2.07908 -0.00002 0.00000 0.00103 0.00103 2.08011 A1 2.08865 0.00054 0.00000 0.00714 0.00714 2.09579 A2 2.13957 -0.00065 0.00000 -0.00884 -0.00884 2.13073 A3 2.05496 0.00011 0.00000 0.00170 0.00170 2.05666 A4 2.19775 -0.00083 0.00000 -0.01103 -0.01271 2.18505 A5 2.02364 0.00295 0.00000 0.02490 0.02322 2.04686 A6 2.03289 -0.00046 0.00000 0.01041 0.00870 2.04159 A7 2.06157 -0.00652 0.00000 -0.03556 -0.03508 2.02648 A8 2.01211 -0.00744 0.00000 -0.03571 -0.03524 1.97687 A9 1.87235 0.01643 0.00000 0.06383 0.06346 1.93581 A10 1.91133 -0.00044 0.00000 -0.00365 -0.00365 1.90768 A11 1.92658 0.00074 0.00000 -0.00245 -0.00245 1.92412 A12 1.94356 0.00010 0.00000 0.00431 0.00431 1.94787 A13 1.88924 -0.00013 0.00000 0.00040 0.00039 1.88962 A14 1.89606 0.00009 0.00000 0.00035 0.00036 1.89642 A15 1.89598 -0.00037 0.00000 0.00102 0.00102 1.89701 A16 2.20708 -0.00008 0.00000 -0.00201 -0.00201 2.20507 A17 1.93336 -0.00017 0.00000 -0.00071 -0.00071 1.93265 A18 2.14265 0.00025 0.00000 0.00269 0.00269 2.14534 A19 2.02345 0.00005 0.00000 0.00122 0.00122 2.02467 A20 1.87955 0.00004 0.00000 0.00069 0.00069 1.88024 A21 1.89852 -0.00001 0.00000 -0.00071 -0.00071 1.89781 A22 1.89846 -0.00005 0.00000 -0.00049 -0.00049 1.89797 A23 1.95386 0.00000 0.00000 0.00006 0.00006 1.95392 A24 1.95463 0.00002 0.00000 0.00029 0.00029 1.95492 A25 1.87767 0.00000 0.00000 0.00009 0.00009 1.87775 A26 1.91495 -0.00001 0.00000 0.00004 0.00004 1.91499 A27 1.93807 -0.00001 0.00000 -0.00011 -0.00011 1.93796 A28 1.93814 -0.00001 0.00000 -0.00011 -0.00011 1.93802 A29 1.88984 0.00001 0.00000 -0.00002 -0.00002 1.88982 A30 1.88984 0.00001 0.00000 0.00004 0.00004 1.88988 A31 1.89166 0.00001 0.00000 0.00016 0.00016 1.89182 A32 1.91782 0.00130 0.00000 0.00041 0.00040 1.91822 A33 1.90509 -0.00075 0.00000 -0.00138 -0.00138 1.90371 A34 1.96372 -0.00021 0.00000 0.00203 0.00203 1.96575 A35 1.88491 -0.00021 0.00000 -0.00095 -0.00095 1.88396 A36 1.90103 -0.00047 0.00000 -0.00061 -0.00061 1.90042 A37 1.88947 0.00032 0.00000 0.00039 0.00039 1.88986 D1 3.02508 0.00414 0.00000 0.07126 0.07143 3.09651 D2 0.14983 -0.00336 0.00000 -0.04061 -0.04077 0.10906 D3 -0.12282 0.00381 0.00000 0.07186 0.07203 -0.05080 D4 -2.99807 -0.00370 0.00000 -0.04001 -0.04018 -3.03825 D5 0.01468 -0.00037 0.00000 -0.00039 -0.00039 0.01429 D6 -3.11289 0.00005 0.00000 0.00215 0.00215 -3.11074 D7 -3.12091 -0.00005 0.00000 -0.00092 -0.00092 -3.12182 D8 0.03471 0.00037 0.00000 0.00162 0.00162 0.03633 D9 1.25664 -0.01365 0.00000 0.00000 -0.00000 1.25664 D10 -2.78078 -0.00309 0.00000 0.02323 0.02402 -2.75677 D11 -2.15255 -0.00565 0.00000 0.11432 0.11387 -2.03868 D12 0.09321 0.00490 0.00000 0.13755 0.13788 0.23110 D13 -2.89786 -0.00009 0.00000 -0.02199 -0.02222 -2.92009 D14 -0.81954 -0.00008 0.00000 -0.02527 -0.02550 -0.84503 D15 1.28793 0.00003 0.00000 -0.02277 -0.02300 1.26493 D16 1.07573 0.00011 0.00000 -0.00208 -0.00186 1.07388 D17 -3.12912 0.00012 0.00000 -0.00536 -0.00513 -3.13425 D18 -1.02166 0.00022 0.00000 -0.00287 -0.00264 -1.02430 D19 0.82713 0.00010 0.00000 0.04049 0.04070 0.86783 D20 2.89110 0.00016 0.00000 0.03875 0.03897 2.93007 D21 -1.29423 -0.00008 0.00000 0.03961 0.03982 -1.25441 D22 -3.11988 -0.00005 0.00000 0.01939 0.01918 -3.10070 D23 -1.05590 0.00001 0.00000 0.01766 0.01744 -1.03846 D24 1.04195 -0.00023 0.00000 0.01851 0.01830 1.06024 D25 3.12380 -0.00028 0.00000 -0.00200 -0.00200 3.12179 D26 -0.00438 0.00012 0.00000 0.00047 0.00048 -0.00390 D27 3.13356 -0.00000 0.00000 -0.00330 -0.00330 3.13026 D28 -1.02869 0.00002 0.00000 -0.00323 -0.00323 -1.03192 D29 1.01172 -0.00002 0.00000 -0.00378 -0.00378 1.00794 D30 3.14098 0.00002 0.00000 -0.00018 -0.00018 3.14080 D31 -1.05370 0.00001 0.00000 -0.00024 -0.00024 -1.05394 D32 1.05242 0.00001 0.00000 -0.00019 -0.00019 1.05224 D33 1.05489 0.00000 0.00000 0.00021 0.00021 1.05510 D34 -3.13979 0.00000 0.00000 0.00015 0.00015 -3.13964 D35 -1.03367 0.00000 0.00000 0.00020 0.00020 -1.03346 D36 -1.05573 -0.00001 0.00000 -0.00016 -0.00015 -1.05588 D37 1.03278 -0.00001 0.00000 -0.00022 -0.00022 1.03256 D38 3.13890 -0.00001 0.00000 -0.00017 -0.00017 3.13874 Item Value Threshold Converged? Maximum Force 0.011543 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.201023 0.001800 NO RMS Displacement 0.062176 0.001200 NO Predicted change in Energy=-1.346682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011423 -0.198066 -0.052133 2 6 0 0.135414 0.054863 1.259489 3 7 0 1.210472 -0.341988 2.057614 4 6 0 2.474374 0.372398 1.840725 5 1 0 3.281864 -0.162331 2.343619 6 1 0 2.704446 0.416489 0.777916 7 1 0 2.432586 1.397801 2.234975 8 6 0 -1.194983 0.223746 -0.771155 9 8 0 -2.141608 0.818461 -0.300109 10 8 0 -1.138106 -0.160326 -2.072088 11 6 0 -2.284799 0.176331 -2.882249 12 6 0 -2.018168 -0.319704 -4.287246 13 1 0 -2.868996 -0.081722 -4.929885 14 1 0 -1.128734 0.153343 -4.707618 15 1 0 -1.871553 -1.401313 -4.299777 16 1 0 -3.170887 -0.289125 -2.446428 17 1 0 -2.431085 1.257598 -2.851051 18 1 0 0.783320 -0.706833 -0.614960 19 6 0 0.881656 -0.401252 3.482769 20 1 0 -0.036046 -0.969639 3.628314 21 1 0 1.683933 -0.916825 4.012629 22 1 0 0.757568 0.596569 3.930648 23 1 0 -0.727344 0.481524 1.769307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341529 0.000000 3 N 2.430939 1.396511 0.000000 4 C 3.158238 2.430925 1.467936 0.000000 5 H 4.054218 3.335065 2.098747 1.091273 0.000000 6 H 2.884273 2.638677 2.108287 1.088320 1.766315 7 H 3.693194 2.834088 2.133515 1.099377 1.779631 8 C 1.466402 2.433515 3.756089 4.506462 5.467452 9 O 2.393817 2.863609 4.259335 5.107781 6.112715 10 O 2.324448 3.573173 4.754288 5.352000 6.247768 11 C 3.663654 4.798560 6.073534 6.707805 7.642782 12 C 4.697895 5.961920 7.119119 7.629808 8.490199 13 H 5.665934 6.881387 8.095365 8.637070 9.525934 14 H 4.805933 6.100339 7.175347 7.477377 8.323038 15 H 4.799571 6.087184 7.144051 7.729094 8.498676 16 H 3.983471 4.978331 6.283749 7.119429 8.037327 17 H 3.989830 4.992998 6.317800 6.845426 7.851024 18 H 1.082332 2.124505 2.730974 3.170929 3.910549 19 C 3.646111 2.389120 1.463797 2.414870 2.667535 20 H 3.760754 2.586568 2.101155 3.361361 3.648385 21 H 4.453785 3.304825 2.092054 2.646519 2.430688 22 H 4.129252 2.795641 2.143424 2.713937 3.076794 23 H 2.079727 1.089176 2.125187 3.204373 4.100991 6 7 8 9 10 6 H 0.000000 7 H 1.777612 0.000000 8 C 4.200276 4.855356 0.000000 9 O 4.980759 5.261704 1.213123 0.000000 10 O 4.818759 5.807615 1.357634 2.259413 0.000000 11 C 6.192500 7.066236 2.376271 2.664636 1.443816 12 C 6.964261 8.080742 3.651831 4.148243 2.388899 13 H 7.993151 9.034986 4.493402 4.772237 3.342030 14 H 6.697283 7.901346 3.937650 4.571043 2.654147 15 H 7.072987 8.310453 3.943315 4.582321 2.653412 16 H 6.738978 7.494009 2.640790 2.625424 2.070971 17 H 6.344331 7.038651 2.631114 2.604600 2.071011 18 H 2.625392 3.907901 2.191816 3.313737 2.472604 19 C 3.362662 2.683089 4.774822 4.993795 5.915566 20 H 4.190038 3.693279 4.703471 4.802416 5.862091 21 H 3.644523 3.012978 5.698566 6.020439 6.749813 22 H 3.709782 2.514551 5.104743 5.133591 6.340292 23 H 3.572712 3.322885 2.595975 2.529061 3.916250 11 12 13 14 15 11 C 0.000000 12 C 1.513658 0.000000 13 H 2.144922 1.092487 0.000000 14 H 2.160784 1.091595 1.770076 0.000000 15 H 2.160814 1.091572 1.770098 1.770613 0.000000 16 H 1.091669 2.172167 2.510321 3.078823 2.521930 17 H 1.091564 2.172796 2.511393 2.522368 3.079236 18 H 3.915857 4.635072 5.687596 4.598446 4.594402 19 C 7.132566 8.293900 9.216411 8.451727 8.315546 20 H 6.982662 8.185800 9.058519 8.481912 8.149237 21 H 8.030266 9.107691 10.069514 9.224916 9.053856 22 H 7.473163 8.722273 9.597973 8.852922 8.868129 23 H 4.914854 6.244200 7.055713 6.497644 6.456630 16 17 18 19 20 16 H 0.000000 17 H 1.761641 0.000000 18 H 4.377729 4.380809 0.000000 19 C 7.182692 7.337800 4.110284 0.000000 20 H 6.869704 7.258028 4.329643 1.089231 0.000000 21 H 8.104487 8.292864 4.719087 1.090970 1.763183 22 H 7.542169 7.523024 4.728855 1.100745 1.781639 23 H 4.933278 4.985252 3.062520 2.510802 2.457574 21 22 23 21 H 0.000000 22 H 1.776299 0.000000 23 H 3.578006 2.624803 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9630422 0.4678409 0.4362564 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.1124152920 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.70D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.004621 -0.005956 0.010269 Rot= 0.999996 0.000806 -0.000020 0.002810 Ang= 0.33 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 Symmetry not 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) = -479.910763647 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004148219 0.006635676 -0.001503990 2 6 -0.005497330 -0.013075417 0.000052554 3 7 0.000044050 0.010015161 0.006045934 4 6 0.001241503 -0.004420910 -0.004438817 5 1 -0.000003869 0.000085593 0.000077719 6 1 -0.000143915 0.000018422 -0.000095269 7 1 0.000119347 0.000146100 -0.000028720 8 6 -0.000433258 -0.000025961 -0.000216482 9 8 0.000065163 -0.000017069 -0.000066273 10 8 0.000085011 0.000032351 0.000056884 11 6 -0.000122719 0.000041572 0.000021036 12 6 0.000077475 -0.000017857 0.000059799 13 1 0.000006309 0.000010854 0.000050910 14 1 0.000010952 -0.000000482 -0.000017899 15 1 0.000003720 -0.000013733 -0.000010961 16 1 0.000027757 -0.000008905 0.000050925 17 1 0.000039550 0.000026836 0.000025208 18 1 0.000083701 0.000025153 0.000002157 19 6 0.000100082 -0.000317337 -0.000312904 20 1 -0.000118820 -0.000029774 -0.000037890 21 1 0.000078695 0.000040999 0.000028810 22 1 -0.000102595 0.000061691 -0.000089118 23 1 0.000290971 0.000787036 0.000346388 ------------------------------------------------------------------- Cartesian Forces: Max 0.013075417 RMS 0.002536115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007700737 RMS 0.001146964 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 7 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-03 DEPred=-1.35D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.0905D+00 7.4460D-01 Trust test= 1.02D+00 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00217 0.00576 0.00830 0.01112 Eigenvalues --- 0.01213 0.01796 0.02149 0.02280 0.02530 Eigenvalues --- 0.05354 0.05660 0.05749 0.05812 0.07177 Eigenvalues --- 0.07273 0.07519 0.07557 0.07729 0.11294 Eigenvalues --- 0.12611 0.13631 0.14858 0.15411 0.15913 Eigenvalues --- 0.16000 0.16002 0.16062 0.16337 0.16584 Eigenvalues --- 0.17132 0.17395 0.19065 0.20929 0.21626 Eigenvalues --- 0.22151 0.23668 0.24928 0.25186 0.27478 Eigenvalues --- 0.30995 0.34036 0.34180 0.34375 0.34421 Eigenvalues --- 0.34518 0.34564 0.34600 0.34614 0.34622 Eigenvalues --- 0.34873 0.35106 0.35201 0.35688 0.36087 Eigenvalues --- 0.37925 0.39796 0.40344 0.49455 0.53549 Eigenvalues --- 0.56936 0.962941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.47527880D-05 EMin= 2.08258150D-03 Quartic linear search produced a step of 0.11644. Iteration 1 RMS(Cart)= 0.01598011 RMS(Int)= 0.00019888 Iteration 2 RMS(Cart)= 0.00021312 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005629 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53512 -0.00012 -0.00078 -0.00023 -0.00101 2.53411 R2 2.77110 0.00023 0.00070 0.00031 0.00101 2.77211 R3 2.04531 0.00005 0.00004 0.00010 0.00013 2.04544 R4 2.63902 0.00000 0.00219 0.00012 0.00231 2.64133 R5 2.05824 0.00024 0.00030 0.00050 0.00080 2.05905 R6 2.77400 -0.00032 0.00054 -0.00136 -0.00082 2.77318 R7 2.76617 -0.00038 0.00030 -0.00198 -0.00169 2.76449 R8 2.06221 -0.00001 0.00000 -0.00005 -0.00005 2.06216 R9 2.05663 0.00006 -0.00006 0.00021 0.00015 2.05678 R10 2.07752 0.00012 -0.00003 0.00053 0.00050 2.07802 R11 2.29247 -0.00008 -0.00026 -0.00002 -0.00028 2.29219 R12 2.56556 -0.00024 -0.00032 -0.00045 -0.00077 2.56479 R13 2.72842 -0.00013 0.00017 -0.00031 -0.00015 2.72827 R14 2.86040 -0.00005 -0.00006 -0.00011 -0.00016 2.86023 R15 2.06296 0.00000 -0.00004 0.00002 -0.00002 2.06293 R16 2.06276 0.00002 -0.00005 0.00012 0.00007 2.06282 R17 2.06450 -0.00003 -0.00000 -0.00010 -0.00010 2.06440 R18 2.06281 0.00002 -0.00005 0.00009 0.00004 2.06285 R19 2.06277 0.00001 -0.00005 0.00008 0.00004 2.06281 R20 2.05835 0.00011 0.00002 0.00045 0.00047 2.05882 R21 2.06163 0.00005 -0.00003 -0.00001 -0.00005 2.06159 R22 2.08011 0.00003 0.00012 0.00029 0.00041 2.08052 A1 2.09579 0.00000 0.00083 0.00053 0.00136 2.09715 A2 2.13073 -0.00005 -0.00103 -0.00123 -0.00226 2.12847 A3 2.05666 0.00005 0.00020 0.00071 0.00091 2.05757 A4 2.18505 -0.00007 -0.00148 -0.00123 -0.00300 2.18205 A5 2.04686 0.00103 0.00270 0.00396 0.00638 2.05324 A6 2.04159 -0.00040 0.00101 -0.00102 -0.00030 2.04129 A7 2.02648 -0.00110 -0.00408 -0.00172 -0.00575 2.02073 A8 1.97687 -0.00048 -0.00410 0.00085 -0.00320 1.97367 A9 1.93581 0.00331 0.00739 -0.00303 0.00430 1.94011 A10 1.90768 0.00006 -0.00043 0.00123 0.00080 1.90848 A11 1.92412 -0.00024 -0.00029 -0.00163 -0.00192 1.92221 A12 1.94787 0.00022 0.00050 0.00129 0.00180 1.94967 A13 1.88962 0.00012 0.00005 0.00077 0.00081 1.89044 A14 1.89642 -0.00011 0.00004 -0.00059 -0.00055 1.89587 A15 1.89701 -0.00005 0.00012 -0.00108 -0.00096 1.89604 A16 2.20507 0.00006 -0.00023 0.00004 -0.00019 2.20488 A17 1.93265 -0.00006 -0.00008 0.00004 -0.00004 1.93261 A18 2.14534 -0.00001 0.00031 -0.00006 0.00026 2.14560 A19 2.02467 -0.00027 0.00014 -0.00101 -0.00087 2.02380 A20 1.88024 -0.00011 0.00008 -0.00063 -0.00055 1.87969 A21 1.89781 0.00000 -0.00008 -0.00034 -0.00042 1.89739 A22 1.89797 0.00001 -0.00006 -0.00023 -0.00029 1.89769 A23 1.95392 0.00006 0.00001 0.00052 0.00052 1.95444 A24 1.95492 0.00005 0.00003 0.00035 0.00038 1.95530 A25 1.87775 -0.00001 0.00001 0.00030 0.00031 1.87806 A26 1.91499 -0.00007 0.00000 -0.00051 -0.00051 1.91448 A27 1.93796 0.00003 -0.00001 0.00023 0.00021 1.93817 A28 1.93802 0.00002 -0.00001 0.00021 0.00020 1.93822 A29 1.88982 0.00001 -0.00000 0.00002 0.00002 1.88984 A30 1.88988 0.00002 0.00001 0.00003 0.00004 1.88992 A31 1.89182 -0.00001 0.00002 0.00002 0.00004 1.89186 A32 1.91822 -0.00006 0.00005 -0.00093 -0.00089 1.91734 A33 1.90371 0.00005 -0.00016 0.00047 0.00031 1.90402 A34 1.96575 -0.00014 0.00024 -0.00032 -0.00009 1.96567 A35 1.88396 0.00007 -0.00011 0.00070 0.00059 1.88455 A36 1.90042 0.00002 -0.00007 -0.00029 -0.00036 1.90006 A37 1.88986 0.00006 0.00005 0.00044 0.00049 1.89035 D1 3.09651 0.00215 0.00832 0.00322 0.01158 3.10809 D2 0.10906 -0.00223 -0.00475 -0.01029 -0.01508 0.09398 D3 -0.05080 0.00213 0.00839 0.00673 0.01516 -0.03564 D4 -3.03825 -0.00224 -0.00468 -0.00678 -0.01150 -3.04975 D5 0.01429 0.00001 -0.00004 0.00166 0.00162 0.01591 D6 -3.11074 -0.00006 0.00025 -0.00026 -0.00001 -3.11075 D7 -3.12182 0.00003 -0.00011 -0.00170 -0.00181 -3.12363 D8 0.03633 -0.00004 0.00019 -0.00362 -0.00344 0.03290 D9 1.25664 -0.00770 -0.00000 0.00000 -0.00000 1.25663 D10 -2.75677 -0.00435 0.00280 -0.00531 -0.00240 -2.75917 D11 -2.03868 -0.00322 0.01326 0.01387 0.02704 -2.01165 D12 0.23110 0.00013 0.01606 0.00856 0.02464 0.25574 D13 -2.92009 0.00076 -0.00259 -0.01001 -0.01262 -2.93271 D14 -0.84503 0.00080 -0.00297 -0.00929 -0.01229 -0.85732 D15 1.26493 0.00071 -0.00268 -0.01091 -0.01362 1.25131 D16 1.07388 -0.00079 -0.00022 -0.00664 -0.00683 1.06705 D17 -3.13425 -0.00075 -0.00060 -0.00593 -0.00650 -3.14075 D18 -1.02430 -0.00083 -0.00031 -0.00754 -0.00782 -1.03212 D19 0.86783 -0.00057 0.00474 0.02549 0.03026 0.89809 D20 2.93007 -0.00048 0.00454 0.02608 0.03064 2.96071 D21 -1.25441 -0.00046 0.00464 0.02675 0.03141 -1.22299 D22 -3.10070 0.00053 0.00223 0.02098 0.02319 -3.07751 D23 -1.03846 0.00062 0.00203 0.02157 0.02357 -1.01489 D24 1.06024 0.00065 0.00213 0.02224 0.02434 1.08458 D25 3.12179 0.00005 -0.00023 0.00252 0.00229 3.12409 D26 -0.00390 -0.00001 0.00006 0.00068 0.00073 -0.00317 D27 3.13026 0.00001 -0.00038 0.00207 0.00169 3.13194 D28 -1.03192 0.00002 -0.00038 0.00212 0.00175 -1.03017 D29 1.00794 0.00001 -0.00044 0.00216 0.00172 1.00967 D30 3.14080 0.00000 -0.00002 0.00002 0.00000 3.14080 D31 -1.05394 -0.00001 -0.00003 -0.00014 -0.00017 -1.05411 D32 1.05224 0.00001 -0.00002 0.00018 0.00016 1.05240 D33 1.05510 0.00003 0.00002 0.00054 0.00056 1.05566 D34 -3.13964 0.00002 0.00002 0.00038 0.00039 -3.13925 D35 -1.03346 0.00004 0.00002 0.00069 0.00072 -1.03275 D36 -1.05588 -0.00003 -0.00002 -0.00046 -0.00048 -1.05636 D37 1.03256 -0.00004 -0.00003 -0.00062 -0.00065 1.03191 D38 3.13874 -0.00002 -0.00002 -0.00031 -0.00033 3.13841 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.062699 0.001800 NO RMS Displacement 0.016007 0.001200 NO Predicted change in Energy=-2.755347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006478 -0.206691 -0.046543 2 6 0 0.130713 0.046279 1.264500 3 7 0 1.211027 -0.348368 2.058748 4 6 0 2.467435 0.375421 1.832623 5 1 0 3.281151 -0.145615 2.339784 6 1 0 2.693844 0.409595 0.768582 7 1 0 2.417892 1.405401 2.214588 8 6 0 -1.195797 0.222459 -0.769223 9 8 0 -2.138538 0.825528 -0.301402 10 8 0 -1.138458 -0.163678 -2.069100 11 6 0 -2.280118 0.182717 -2.882120 12 6 0 -2.015190 -0.319426 -4.285174 13 1 0 -2.862307 -0.074327 -4.929947 14 1 0 -1.120200 0.143676 -4.704878 15 1 0 -1.879491 -1.402507 -4.294926 16 1 0 -3.171426 -0.272890 -2.446561 17 1 0 -2.415243 1.265542 -2.853455 18 1 0 0.775375 -0.724439 -0.605408 19 6 0 0.884290 -0.406767 3.483500 20 1 0 -0.015398 -1.002817 3.632690 21 1 0 1.702289 -0.892353 4.017581 22 1 0 0.727741 0.590306 3.923337 23 1 0 -0.721321 0.492957 1.776112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340994 0.000000 3 N 2.429663 1.397732 0.000000 4 C 3.150624 2.427214 1.467502 0.000000 5 H 4.052378 3.334414 2.098929 1.091249 0.000000 6 H 2.875096 2.635826 2.106604 1.088399 1.766879 7 H 3.677836 2.825079 2.134600 1.099642 1.779478 8 C 1.466936 2.434481 3.757136 4.495806 5.463009 9 O 2.394060 2.865097 4.262385 5.096239 6.106719 10 O 2.324535 3.573201 4.753243 5.340087 6.242718 11 C 3.663421 4.798456 6.073082 6.693668 7.635692 12 C 4.697429 5.961336 7.117209 7.616047 8.483602 13 H 5.665252 6.880690 8.093764 8.622110 9.518201 14 H 4.805438 6.099815 7.171008 7.460814 8.311608 15 H 4.799542 6.086634 7.143646 7.720339 8.498904 16 H 3.982906 4.977747 6.285650 7.108338 8.034989 17 H 3.988853 4.992599 6.315400 6.825846 7.836453 18 H 1.082402 2.122770 2.725610 3.164925 3.910001 19 C 3.643047 2.386858 1.462904 2.417346 2.668564 20 H 3.764446 2.594277 2.099933 3.362178 3.643301 21 H 4.456794 3.306106 2.091479 2.639459 2.421864 22 H 4.112831 2.778817 2.142748 2.728332 3.093400 23 H 2.083571 1.089600 2.126424 3.191421 4.092100 6 7 8 9 10 6 H 0.000000 7 H 1.777277 0.000000 8 C 4.186786 4.833346 0.000000 9 O 4.966869 5.237129 1.212975 0.000000 10 O 4.802876 5.784429 1.357228 2.259080 0.000000 11 C 6.174091 7.038657 2.375219 2.663335 1.443738 12 C 6.946001 8.054449 3.650610 4.146875 2.388285 13 H 7.973596 9.006358 4.491877 4.770431 3.341270 14 H 6.676557 7.873312 3.937169 4.570834 2.653700 15 H 7.059619 8.290091 3.941894 4.580335 2.652947 16 H 6.723416 7.468832 2.638549 2.622038 2.070594 17 H 6.320963 7.004556 2.630416 2.604448 2.070763 18 H 2.618092 3.896980 2.192936 3.314469 2.473783 19 C 3.363289 2.691845 4.775808 4.998152 5.914556 20 H 4.187842 3.705595 4.719267 4.829871 5.871612 21 H 3.637890 3.007083 5.705717 6.029651 6.756367 22 H 3.721652 2.537876 5.084824 5.110706 6.321431 23 H 3.561659 3.298405 2.603273 2.536765 3.923114 11 12 13 14 15 11 C 0.000000 12 C 1.513571 0.000000 13 H 2.144437 1.092435 0.000000 14 H 2.160875 1.091614 1.770062 0.000000 15 H 2.160893 1.091592 1.770097 1.770668 0.000000 16 H 1.091658 2.172451 2.510416 3.079131 2.522217 17 H 1.091600 2.173013 2.511362 2.522595 3.079505 18 H 3.916936 4.635943 5.688323 4.599182 4.595718 19 C 7.133168 8.292582 9.215943 8.448106 8.314679 20 H 6.998371 8.195045 9.071149 8.488231 8.153630 21 H 8.038733 9.115023 10.077846 9.226109 9.065714 22 H 7.451684 8.702353 9.576577 8.835183 8.849226 23 H 4.921913 6.250860 7.062355 6.502640 6.464645 16 17 18 19 20 16 H 0.000000 17 H 1.761859 0.000000 18 H 4.378467 4.381070 0.000000 19 C 7.185568 7.337611 4.102676 0.000000 20 H 6.888440 7.278378 4.320219 1.089482 0.000000 21 H 8.119234 8.295885 4.717986 1.090944 1.763744 22 H 7.518259 7.500613 4.715968 1.100963 1.781790 23 H 4.941711 4.989904 3.064928 2.510510 2.486473 21 22 23 21 H 0.000000 22 H 1.776768 0.000000 23 H 3.580105 2.592264 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9586832 0.4683140 0.4369148 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.2399081778 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000404 -0.002747 0.001418 Rot= 1.000000 -0.000000 0.000050 0.000486 Ang= -0.06 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 Symmetry not 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) = -479.910791640 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003450513 0.005952892 -0.001241721 2 6 -0.004284619 -0.011290536 0.000097498 3 7 -0.000655489 0.009270374 0.005184767 4 6 0.001475898 -0.003982116 -0.004181152 5 1 -0.000038235 -0.000012218 0.000033559 6 1 0.000005428 0.000030838 0.000014882 7 1 0.000061781 0.000065000 0.000014264 8 6 -0.000156693 0.000042762 -0.000049277 9 8 0.000034782 -0.000012643 0.000005138 10 8 0.000100349 0.000025656 0.000092536 11 6 -0.000064596 -0.000033973 -0.000050293 12 6 -0.000014135 0.000011520 -0.000001419 13 1 -0.000002497 -0.000002599 -0.000015617 14 1 -0.000002758 -0.000000075 0.000003690 15 1 -0.000002944 0.000006712 0.000007231 16 1 0.000001951 0.000015372 -0.000011485 17 1 0.000009789 -0.000003853 -0.000006010 18 1 -0.000028324 0.000036575 -0.000052889 19 6 0.000200761 -0.000219906 0.000047203 20 1 -0.000059042 0.000065248 0.000030069 21 1 -0.000016513 0.000013494 0.000046018 22 1 -0.000021754 -0.000004508 -0.000005406 23 1 0.000006347 0.000025985 0.000038414 ------------------------------------------------------------------- Cartesian Forces: Max 0.011290536 RMS 0.002231779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006941996 RMS 0.001025130 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 7 out of 31 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 1 2 3 DE= -2.80D-05 DEPred=-2.76D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 1.2523D+00 2.5843D-01 Trust test= 1.02D+00 RLast= 8.61D-02 DXMaxT set to 7.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00212 0.00229 0.00576 0.00829 0.01030 Eigenvalues --- 0.01210 0.01844 0.02133 0.02219 0.02523 Eigenvalues --- 0.05357 0.05658 0.05749 0.05815 0.07173 Eigenvalues --- 0.07272 0.07527 0.07553 0.07730 0.11292 Eigenvalues --- 0.12614 0.13629 0.14790 0.15466 0.15914 Eigenvalues --- 0.16001 0.16002 0.16091 0.16356 0.16633 Eigenvalues --- 0.17101 0.17379 0.18807 0.21012 0.21799 Eigenvalues --- 0.22150 0.23665 0.24961 0.25182 0.27478 Eigenvalues --- 0.30992 0.34033 0.34186 0.34369 0.34425 Eigenvalues --- 0.34518 0.34569 0.34602 0.34614 0.34627 Eigenvalues --- 0.34884 0.35121 0.35201 0.35616 0.36088 Eigenvalues --- 0.38025 0.39800 0.40382 0.49447 0.53588 Eigenvalues --- 0.56867 0.962881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.47828679D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78459 0.21541 Iteration 1 RMS(Cart)= 0.00401961 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53411 -0.00016 0.00022 -0.00041 -0.00020 2.53391 R2 2.77211 0.00011 -0.00022 0.00049 0.00027 2.77238 R3 2.04544 -0.00001 -0.00003 -0.00001 -0.00004 2.04540 R4 2.64133 -0.00007 -0.00050 0.00014 -0.00036 2.64097 R5 2.05905 0.00002 -0.00017 0.00025 0.00008 2.05912 R6 2.77318 0.00000 0.00018 -0.00039 -0.00021 2.77297 R7 2.76449 0.00010 0.00036 -0.00046 -0.00010 2.76439 R8 2.06216 -0.00001 0.00001 0.00003 0.00004 2.06220 R9 2.05678 -0.00001 -0.00003 -0.00003 -0.00007 2.05671 R10 2.07802 0.00006 -0.00011 0.00029 0.00018 2.07820 R11 2.29219 -0.00003 0.00006 -0.00007 -0.00001 2.29218 R12 2.56479 -0.00002 0.00017 -0.00016 0.00001 2.56480 R13 2.72827 0.00010 0.00003 0.00024 0.00028 2.72854 R14 2.86023 -0.00000 0.00004 -0.00003 0.00000 2.86024 R15 2.06293 -0.00001 0.00000 -0.00005 -0.00004 2.06289 R16 2.06282 -0.00001 -0.00001 0.00000 -0.00001 2.06281 R17 2.06440 0.00001 0.00002 0.00001 0.00003 2.06444 R18 2.06285 -0.00000 -0.00001 -0.00000 -0.00001 2.06284 R19 2.06281 -0.00001 -0.00001 -0.00001 -0.00002 2.06279 R20 2.05882 0.00002 -0.00010 0.00011 0.00001 2.05883 R21 2.06159 0.00000 0.00001 0.00015 0.00016 2.06175 R22 2.08052 -0.00000 -0.00009 0.00003 -0.00006 2.08046 A1 2.09715 -0.00007 -0.00029 -0.00005 -0.00035 2.09681 A2 2.12847 0.00010 0.00049 0.00016 0.00064 2.12911 A3 2.05757 -0.00003 -0.00020 -0.00011 -0.00030 2.05726 A4 2.18205 0.00021 0.00065 -0.00021 0.00045 2.18250 A5 2.05324 0.00036 -0.00137 0.00151 0.00015 2.05339 A6 2.04129 -0.00019 0.00007 -0.00062 -0.00053 2.04076 A7 2.02073 -0.00059 0.00124 -0.00021 0.00102 2.02175 A8 1.97367 -0.00030 0.00069 0.00187 0.00255 1.97623 A9 1.94011 0.00258 -0.00093 0.00184 0.00090 1.94102 A10 1.90848 -0.00009 -0.00017 -0.00030 -0.00047 1.90801 A11 1.92221 0.00004 0.00041 0.00003 0.00044 1.92265 A12 1.94967 0.00010 -0.00039 0.00080 0.00041 1.95008 A13 1.89044 0.00003 -0.00018 0.00031 0.00014 1.89058 A14 1.89587 -0.00002 0.00012 -0.00049 -0.00037 1.89550 A15 1.89604 -0.00005 0.00021 -0.00037 -0.00016 1.89588 A16 2.20488 0.00000 0.00004 -0.00003 0.00001 2.20489 A17 1.93261 -0.00005 0.00001 -0.00018 -0.00017 1.93244 A18 2.14560 0.00005 -0.00006 0.00022 0.00016 2.14576 A19 2.02380 0.00005 0.00019 0.00009 0.00028 2.02408 A20 1.87969 0.00002 0.00012 0.00003 0.00015 1.87984 A21 1.89739 0.00000 0.00009 0.00006 0.00015 1.89754 A22 1.89769 -0.00001 0.00006 -0.00016 -0.00010 1.89759 A23 1.95444 -0.00001 -0.00011 0.00009 -0.00002 1.95442 A24 1.95530 -0.00001 -0.00008 -0.00005 -0.00013 1.95517 A25 1.87806 0.00000 -0.00007 0.00003 -0.00004 1.87802 A26 1.91448 0.00002 0.00011 0.00006 0.00017 1.91465 A27 1.93817 -0.00001 -0.00005 -0.00000 -0.00005 1.93813 A28 1.93822 -0.00001 -0.00004 -0.00005 -0.00010 1.93812 A29 1.88984 -0.00001 -0.00000 -0.00001 -0.00002 1.88982 A30 1.88992 -0.00000 -0.00001 -0.00000 -0.00001 1.88991 A31 1.89186 0.00001 -0.00001 0.00001 -0.00000 1.89186 A32 1.91734 0.00004 0.00019 0.00006 0.00025 1.91759 A33 1.90402 0.00009 -0.00007 0.00108 0.00102 1.90504 A34 1.96567 -0.00004 0.00002 -0.00072 -0.00070 1.96496 A35 1.88455 -0.00001 -0.00013 0.00042 0.00029 1.88485 A36 1.90006 -0.00006 0.00008 -0.00072 -0.00064 1.89941 A37 1.89035 -0.00002 -0.00011 -0.00008 -0.00018 1.89017 D1 3.10809 0.00182 -0.00250 0.00335 0.00085 3.10894 D2 0.09398 -0.00182 0.00325 -0.00307 0.00019 0.09416 D3 -0.03564 0.00180 -0.00327 0.00315 -0.00013 -0.03577 D4 -3.04975 -0.00184 0.00248 -0.00328 -0.00079 -3.05054 D5 0.01591 -0.00001 -0.00035 -0.00048 -0.00083 0.01508 D6 -3.11075 -0.00002 0.00000 -0.00099 -0.00099 -3.11174 D7 -3.12363 0.00001 0.00039 -0.00028 0.00011 -3.12352 D8 0.03290 -0.00000 0.00074 -0.00079 -0.00005 0.03285 D9 1.25663 -0.00694 0.00000 0.00000 0.00000 1.25664 D10 -2.75917 -0.00401 0.00052 0.00433 0.00485 -2.75432 D11 -2.01165 -0.00329 -0.00582 0.00652 0.00070 -2.01094 D12 0.25574 -0.00036 -0.00531 0.01086 0.00555 0.26129 D13 -2.93271 0.00076 0.00272 0.00150 0.00422 -2.92849 D14 -0.85732 0.00076 0.00265 0.00172 0.00436 -0.85296 D15 1.25131 0.00079 0.00293 0.00181 0.00474 1.25605 D16 1.06705 -0.00078 0.00147 -0.00279 -0.00132 1.06572 D17 -3.14075 -0.00078 0.00140 -0.00258 -0.00118 3.14125 D18 -1.03212 -0.00075 0.00169 -0.00249 -0.00081 -1.03293 D19 0.89809 -0.00071 -0.00652 -0.00604 -0.01256 0.88554 D20 2.96071 -0.00064 -0.00660 -0.00485 -0.01145 2.94926 D21 -1.22299 -0.00064 -0.00677 -0.00467 -0.01144 -1.23443 D22 -3.07751 0.00058 -0.00500 -0.00294 -0.00793 -3.08544 D23 -1.01489 0.00065 -0.00508 -0.00174 -0.00682 -1.02171 D24 1.08458 0.00065 -0.00524 -0.00157 -0.00681 1.07778 D25 3.12409 0.00000 -0.00049 0.00044 -0.00006 3.12403 D26 -0.00317 -0.00001 -0.00016 -0.00005 -0.00021 -0.00338 D27 3.13194 0.00000 -0.00036 0.00121 0.00085 3.13279 D28 -1.03017 0.00001 -0.00038 0.00137 0.00100 -1.02918 D29 1.00967 0.00001 -0.00037 0.00135 0.00098 1.01064 D30 3.14080 0.00001 -0.00000 0.00016 0.00016 3.14097 D31 -1.05411 0.00001 0.00004 0.00019 0.00023 -1.05388 D32 1.05240 0.00001 -0.00003 0.00016 0.00013 1.05252 D33 1.05566 -0.00001 -0.00012 0.00002 -0.00010 1.05556 D34 -3.13925 -0.00000 -0.00008 0.00005 -0.00004 -3.13928 D35 -1.03275 -0.00001 -0.00015 0.00002 -0.00013 -1.03288 D36 -1.05636 0.00000 0.00010 -0.00004 0.00006 -1.05630 D37 1.03191 0.00000 0.00014 -0.00001 0.00013 1.03204 D38 3.13841 -0.00000 0.00007 -0.00004 0.00003 3.13844 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.021998 0.001800 NO RMS Displacement 0.004021 0.001200 NO Predicted change in Energy=-1.659059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006107 -0.206267 -0.046568 2 6 0 0.130416 0.048071 1.264098 3 7 0 1.210554 -0.345059 2.059002 4 6 0 2.467267 0.378130 1.833379 5 1 0 3.280764 -0.145351 2.338408 6 1 0 2.692817 0.415284 0.769291 7 1 0 2.419699 1.407135 2.218486 8 6 0 -1.196247 0.222902 -0.769400 9 8 0 -2.138889 0.826232 -0.301732 10 8 0 -1.138706 -0.163524 -2.069186 11 6 0 -2.280197 0.182516 -2.882853 12 6 0 -2.015402 -0.321074 -4.285414 13 1 0 -2.862236 -0.076165 -4.930663 14 1 0 -1.120065 0.141108 -4.705379 15 1 0 -1.880299 -1.404229 -4.294041 16 1 0 -3.171853 -0.272111 -2.447039 17 1 0 -2.414750 1.265436 -2.855355 18 1 0 0.774763 -0.724152 -0.605596 19 6 0 0.885210 -0.409155 3.483773 20 1 0 -0.019458 -0.998148 3.630891 21 1 0 1.699651 -0.903994 4.014968 22 1 0 0.737029 0.586840 3.928845 23 1 0 -0.721429 0.495575 1.775391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340890 0.000000 3 N 2.429687 1.397542 0.000000 4 C 3.151670 2.427734 1.467390 0.000000 5 H 4.051567 3.334104 2.098504 1.091267 0.000000 6 H 2.875824 2.635447 2.106793 1.088364 1.766952 7 H 3.682250 2.828203 2.134865 1.099737 1.779333 8 C 1.467081 2.434279 3.757011 4.496653 5.462390 9 O 2.394196 2.864804 4.261896 5.096682 6.106304 10 O 2.324523 3.572985 4.753305 5.341014 6.241708 11 C 3.663721 4.798576 6.073352 6.694738 7.635008 12 C 4.697606 5.961366 7.117513 7.617272 8.482645 13 H 5.665571 6.880876 8.094154 8.623354 9.517385 14 H 4.805565 6.099755 7.171122 7.461935 8.310492 15 H 4.799445 6.086465 7.143974 7.721619 8.497689 16 H 3.983219 4.977955 6.286114 7.109463 8.034478 17 H 3.989454 4.992969 6.315650 6.826831 7.836094 18 H 1.082381 2.123032 2.726482 3.166732 3.909247 19 C 3.643802 2.388667 1.462850 2.417958 2.668357 20 H 3.761839 2.592054 2.100070 3.362885 3.645441 21 H 4.455445 3.306995 2.092231 2.644316 2.426172 22 H 4.119122 2.785521 2.142189 2.725484 3.088071 23 H 2.083608 1.089642 2.125949 3.191384 4.092104 6 7 8 9 10 6 H 0.000000 7 H 1.777225 0.000000 8 C 4.186813 4.837865 0.000000 9 O 4.966021 5.241152 1.212970 0.000000 10 O 4.803388 5.789071 1.357231 2.259176 0.000000 11 C 6.174400 7.043605 2.375555 2.663930 1.443884 12 C 6.946913 8.059624 3.650929 4.147443 2.388533 13 H 7.974309 9.011622 4.492334 4.771221 3.341592 14 H 6.677219 7.878620 3.937565 4.571597 2.653801 15 H 7.061257 8.294984 3.941900 4.580432 2.653166 16 H 6.723962 7.473450 2.638661 2.622159 2.070810 17 H 6.320448 7.009696 2.631128 2.605761 2.070816 18 H 2.620603 3.901748 2.192857 3.314422 2.473411 19 C 3.363860 2.693421 4.777180 5.000141 5.915397 20 H 4.188434 3.705369 4.715757 4.825544 5.868576 21 H 3.641606 3.014488 5.704937 6.030089 6.754368 22 H 3.719855 2.535664 5.093477 5.121132 6.329123 23 H 3.560303 3.300599 2.603030 2.536330 3.922920 11 12 13 14 15 11 C 0.000000 12 C 1.513572 0.000000 13 H 2.144577 1.092453 0.000000 14 H 2.160838 1.091609 1.770062 0.000000 15 H 2.160817 1.091582 1.770096 1.770655 0.000000 16 H 1.091636 2.172418 2.510506 3.079072 2.522145 17 H 1.091593 2.172915 2.511381 2.522481 3.079377 18 H 3.916724 4.635575 5.688045 4.598616 4.595268 19 C 7.134690 8.293467 9.217210 8.449031 8.314602 20 H 6.995267 8.192076 9.068166 8.485436 8.150594 21 H 8.037389 9.112506 10.075734 9.224288 9.061231 22 H 7.460989 8.710582 9.585674 8.842923 8.856106 23 H 4.922093 6.250972 7.062655 6.502687 6.464537 16 17 18 19 20 16 H 0.000000 17 H 1.761811 0.000000 18 H 4.378474 4.380967 0.000000 19 C 7.187008 7.340200 4.102970 0.000000 20 H 6.885199 7.275481 4.318991 1.089487 0.000000 21 H 8.117165 8.296750 4.715652 1.091031 1.764006 22 H 7.527885 7.511296 4.720305 1.100933 1.781358 23 H 4.941947 4.990374 3.065195 2.513642 2.483315 21 22 23 21 H 0.000000 22 H 1.776696 0.000000 23 H 3.582754 2.602458 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9577153 0.4681639 0.4368401 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.1984732054 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.76D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000242 0.000977 -0.000087 Rot= 1.000000 0.000006 0.000009 -0.000142 Ang= 0.02 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 Symmetry not 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) = -479.910792334 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003368408 0.006030236 -0.001405693 2 6 -0.004329369 -0.011140606 0.000532728 3 7 -0.000377076 0.008935793 0.005005863 4 6 0.001472689 -0.004026124 -0.004027606 5 1 0.000013931 0.000015674 0.000012009 6 1 -0.000017846 -0.000002392 -0.000004779 7 1 0.000001544 0.000024171 0.000012242 8 6 -0.000102150 0.000045026 -0.000032841 9 8 0.000028177 -0.000029652 -0.000027982 10 8 0.000029457 0.000004153 0.000019533 11 6 -0.000039127 0.000002965 -0.000003539 12 6 0.000013749 -0.000003278 0.000012627 13 1 0.000000756 0.000001603 0.000007635 14 1 0.000000401 -0.000000752 -0.000001706 15 1 -0.000000167 -0.000001602 -0.000001477 16 1 0.000008320 0.000000736 0.000009064 17 1 0.000010158 0.000004711 0.000003939 18 1 -0.000000208 0.000015678 -0.000012546 19 6 0.000000710 0.000090995 -0.000085411 20 1 0.000002729 0.000003337 -0.000002036 21 1 -0.000004606 0.000024627 -0.000064870 22 1 -0.000031568 0.000026003 0.000063171 23 1 -0.000048910 -0.000021302 -0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.011140606 RMS 0.002195272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006935280 RMS 0.001023824 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 7 out of 31 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 1 2 3 4 DE= -6.93D-07 DEPred=-1.66D-06 R= 4.18D-01 Trust test= 4.18D-01 RLast= 2.67D-02 DXMaxT set to 7.45D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00211 0.00269 0.00576 0.00829 0.01175 Eigenvalues --- 0.01499 0.01835 0.02112 0.02203 0.02507 Eigenvalues --- 0.05349 0.05658 0.05761 0.05814 0.07140 Eigenvalues --- 0.07270 0.07535 0.07537 0.07760 0.11276 Eigenvalues --- 0.12345 0.13630 0.14737 0.15446 0.15912 Eigenvalues --- 0.16000 0.16002 0.16114 0.16542 0.16649 Eigenvalues --- 0.16904 0.17566 0.19239 0.20847 0.21797 Eigenvalues --- 0.22149 0.23676 0.24889 0.25167 0.27487 Eigenvalues --- 0.30984 0.33983 0.34259 0.34300 0.34426 Eigenvalues --- 0.34522 0.34567 0.34601 0.34614 0.34622 Eigenvalues --- 0.34808 0.35090 0.35202 0.35409 0.36090 Eigenvalues --- 0.38530 0.39734 0.40547 0.49448 0.53572 Eigenvalues --- 0.56232 0.962711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.15369868D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58571 0.38767 0.02662 Iteration 1 RMS(Cart)= 0.00193012 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53391 -0.00006 0.00011 -0.00026 -0.00015 2.53376 R2 2.77238 0.00006 -0.00014 0.00036 0.00022 2.77260 R3 2.04540 -0.00000 0.00001 -0.00002 -0.00001 2.04540 R4 2.64097 -0.00010 0.00009 -0.00002 0.00007 2.64104 R5 2.05912 0.00003 -0.00005 0.00009 0.00004 2.05917 R6 2.77297 -0.00009 0.00011 -0.00011 0.00000 2.77297 R7 2.76439 -0.00009 0.00009 -0.00001 0.00008 2.76446 R8 2.06220 0.00001 -0.00001 0.00002 0.00000 2.06220 R9 2.05671 0.00000 0.00002 -0.00000 0.00002 2.05673 R10 2.07820 0.00003 -0.00009 0.00013 0.00004 2.07824 R11 2.29218 -0.00005 0.00001 -0.00007 -0.00006 2.29212 R12 2.56480 -0.00005 0.00002 -0.00013 -0.00011 2.56469 R13 2.72854 -0.00001 -0.00011 0.00014 0.00003 2.72858 R14 2.86024 -0.00001 0.00000 -0.00003 -0.00003 2.86021 R15 2.06289 -0.00000 0.00002 -0.00003 -0.00001 2.06288 R16 2.06281 0.00000 0.00000 -0.00000 0.00000 2.06281 R17 2.06444 -0.00000 -0.00001 0.00000 -0.00001 2.06443 R18 2.06284 0.00000 0.00000 -0.00000 0.00000 2.06284 R19 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R20 2.05883 -0.00000 -0.00002 0.00003 0.00001 2.05884 R21 2.06175 -0.00005 -0.00007 -0.00007 -0.00013 2.06162 R22 2.08046 0.00005 0.00001 0.00008 0.00010 2.08056 A1 2.09681 -0.00001 0.00011 -0.00018 -0.00007 2.09674 A2 2.12911 0.00002 -0.00021 0.00044 0.00023 2.12934 A3 2.05726 -0.00001 0.00010 -0.00026 -0.00016 2.05710 A4 2.18250 0.00010 -0.00011 0.00012 0.00001 2.18251 A5 2.05339 0.00035 -0.00023 0.00009 -0.00014 2.05325 A6 2.04076 -0.00007 0.00023 -0.00021 0.00002 2.04077 A7 2.02175 -0.00046 -0.00027 -0.00044 -0.00070 2.02105 A8 1.97623 -0.00053 -0.00097 0.00005 -0.00092 1.97530 A9 1.94102 0.00260 -0.00049 -0.00009 -0.00058 1.94044 A10 1.90801 0.00003 0.00018 -0.00014 0.00003 1.90804 A11 1.92265 -0.00003 -0.00013 0.00002 -0.00011 1.92253 A12 1.95008 -0.00000 -0.00022 0.00027 0.00005 1.95013 A13 1.89058 0.00001 -0.00008 0.00014 0.00006 1.89064 A14 1.89550 -0.00002 0.00017 -0.00023 -0.00006 1.89544 A15 1.89588 0.00001 0.00009 -0.00006 0.00003 1.89591 A16 2.20489 0.00002 -0.00000 0.00005 0.00005 2.20494 A17 1.93244 -0.00002 0.00007 -0.00016 -0.00009 1.93235 A18 2.14576 -0.00000 -0.00007 0.00012 0.00004 2.14580 A19 2.02408 -0.00005 -0.00009 -0.00002 -0.00011 2.02397 A20 1.87984 -0.00002 -0.00005 -0.00001 -0.00006 1.87978 A21 1.89754 -0.00000 -0.00005 0.00002 -0.00003 1.89750 A22 1.89759 -0.00000 0.00005 -0.00012 -0.00007 1.89752 A23 1.95442 0.00001 -0.00000 0.00007 0.00007 1.95449 A24 1.95517 0.00001 0.00005 -0.00000 0.00004 1.95521 A25 1.87802 -0.00000 0.00001 0.00004 0.00005 1.87807 A26 1.91465 -0.00001 -0.00006 0.00002 -0.00004 1.91461 A27 1.93813 0.00000 0.00001 0.00001 0.00002 1.93815 A28 1.93812 0.00000 0.00003 -0.00003 0.00001 1.93813 A29 1.88982 0.00000 0.00001 -0.00000 0.00000 1.88983 A30 1.88991 0.00000 0.00000 -0.00000 0.00000 1.88991 A31 1.89186 -0.00000 -0.00000 0.00001 0.00001 1.89186 A32 1.91759 -0.00001 -0.00008 0.00009 0.00001 1.91759 A33 1.90504 -0.00009 -0.00043 -0.00003 -0.00046 1.90458 A34 1.96496 0.00009 0.00029 0.00013 0.00042 1.96538 A35 1.88485 0.00003 -0.00014 0.00019 0.00005 1.88490 A36 1.89941 -0.00003 0.00028 -0.00035 -0.00008 1.89933 A37 1.89017 0.00000 0.00006 -0.00001 0.00005 1.89022 D1 3.10894 0.00181 -0.00066 -0.00020 -0.00087 3.10807 D2 0.09416 -0.00182 0.00032 -0.00012 0.00021 0.09437 D3 -0.03577 0.00180 -0.00035 -0.00099 -0.00134 -0.03710 D4 -3.05054 -0.00183 0.00063 -0.00090 -0.00026 -3.05081 D5 0.01508 -0.00001 0.00030 -0.00104 -0.00074 0.01433 D6 -3.11174 -0.00000 0.00041 -0.00111 -0.00070 -3.11243 D7 -3.12352 -0.00000 0.00000 -0.00030 -0.00029 -3.12382 D8 0.03285 0.00000 0.00011 -0.00036 -0.00025 0.03260 D9 1.25664 -0.00694 -0.00000 0.00000 -0.00000 1.25664 D10 -2.75432 -0.00408 -0.00194 -0.00052 -0.00246 -2.75678 D11 -2.01094 -0.00330 -0.00101 -0.00007 -0.00108 -2.01202 D12 0.26129 -0.00045 -0.00296 -0.00058 -0.00354 0.25775 D13 -2.92849 0.00067 -0.00141 -0.00095 -0.00236 -2.93085 D14 -0.85296 0.00068 -0.00148 -0.00085 -0.00233 -0.85529 D15 1.25605 0.00067 -0.00160 -0.00074 -0.00234 1.25371 D16 1.06572 -0.00068 0.00073 -0.00052 0.00021 1.06593 D17 3.14125 -0.00067 0.00066 -0.00042 0.00024 3.14150 D18 -1.03293 -0.00068 0.00054 -0.00031 0.00023 -1.03269 D19 0.88554 -0.00062 0.00440 -0.00010 0.00430 0.88983 D20 2.94926 -0.00064 0.00393 0.00016 0.00409 2.95336 D21 -1.23443 -0.00064 0.00390 0.00021 0.00411 -1.23032 D22 -3.08544 0.00067 0.00267 -0.00076 0.00191 -3.08354 D23 -1.02171 0.00064 0.00220 -0.00050 0.00170 -1.02001 D24 1.07778 0.00065 0.00217 -0.00045 0.00172 1.07949 D25 3.12403 -0.00000 -0.00004 -0.00005 -0.00008 3.12395 D26 -0.00338 0.00000 0.00007 -0.00010 -0.00004 -0.00342 D27 3.13279 0.00001 -0.00040 0.00080 0.00040 3.13320 D28 -1.02918 0.00001 -0.00046 0.00089 0.00043 -1.02874 D29 1.01064 0.00001 -0.00045 0.00089 0.00043 1.01108 D30 3.14097 0.00000 -0.00007 0.00010 0.00003 3.14100 D31 -1.05388 -0.00000 -0.00009 0.00011 0.00002 -1.05386 D32 1.05252 0.00000 -0.00006 0.00011 0.00005 1.05257 D33 1.05556 0.00001 0.00003 0.00004 0.00007 1.05563 D34 -3.13928 0.00000 0.00000 0.00005 0.00006 -3.13922 D35 -1.03288 0.00001 0.00004 0.00005 0.00009 -1.03279 D36 -1.05630 -0.00001 -0.00001 -0.00006 -0.00008 -1.05637 D37 1.03204 -0.00001 -0.00003 -0.00005 -0.00008 1.03195 D38 3.13844 -0.00001 -0.00000 -0.00005 -0.00006 3.13839 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009071 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-5.257960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006397 -0.206919 -0.046586 2 6 0 0.130728 0.047004 1.264075 3 7 0 1.210706 -0.346742 2.058958 4 6 0 2.467239 0.376617 1.832869 5 1 0 3.280636 -0.145465 2.339509 6 1 0 2.693448 0.411778 0.768842 7 1 0 2.418945 1.406366 2.215952 8 6 0 -1.196378 0.222000 -0.769098 9 8 0 -2.139544 0.824066 -0.300936 10 8 0 -1.138382 -0.163176 -2.069173 11 6 0 -2.280202 0.182637 -2.882507 12 6 0 -2.015151 -0.319916 -4.285374 13 1 0 -2.862189 -0.075136 -4.930398 14 1 0 -1.120137 0.143093 -4.705117 15 1 0 -1.879373 -1.402981 -4.294682 16 1 0 -3.171493 -0.272838 -2.446844 17 1 0 -2.415379 1.265460 -2.854283 18 1 0 0.775284 -0.723839 -0.606180 19 6 0 0.884883 -0.407549 3.483806 20 1 0 -0.018482 -0.998229 3.632216 21 1 0 1.700342 -0.899194 4.016259 22 1 0 0.734285 0.589219 3.926455 23 1 0 -0.721438 0.493745 1.775545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340809 0.000000 3 N 2.429655 1.397579 0.000000 4 C 3.150969 2.427231 1.467392 0.000000 5 H 4.051896 3.333995 2.098531 1.091269 0.000000 6 H 2.875405 2.635498 2.106722 1.088375 1.767003 7 H 3.679967 2.826637 2.134919 1.099759 1.779313 8 C 1.467196 2.434262 3.757050 4.496246 5.462795 9 O 2.394303 2.864825 4.261932 5.096644 6.106577 10 O 2.324498 3.572864 4.753249 5.340206 6.242156 11 C 3.663705 4.798450 6.073281 6.694071 7.635444 12 C 4.697526 5.961193 7.117402 7.616421 8.483211 13 H 5.665489 6.880695 8.094030 8.622566 9.517919 14 H 4.805569 6.099602 7.171155 7.461170 8.311246 15 H 4.799272 6.086275 7.143736 7.720549 8.498207 16 H 3.983035 4.977739 6.285807 7.108658 8.034635 17 H 3.989494 4.992812 6.315665 6.826374 7.836502 18 H 1.082377 2.123089 2.726674 3.165861 3.910037 19 C 3.643578 2.388006 1.462892 2.417511 2.667909 20 H 3.763028 2.592849 2.100114 3.362537 3.644513 21 H 4.455940 3.306583 2.091883 2.642539 2.424237 22 H 4.116881 2.783261 2.142556 2.726065 3.089022 23 H 2.083467 1.089664 2.126011 3.191342 4.091850 6 7 8 9 10 6 H 0.000000 7 H 1.777269 0.000000 8 C 4.187127 4.835681 0.000000 9 O 4.967114 5.239620 1.212938 0.000000 10 O 4.802898 5.786219 1.357173 2.259122 0.000000 11 C 6.174306 7.040865 2.375440 2.663779 1.443901 12 C 6.946322 8.056581 3.650789 4.147278 2.388480 13 H 7.973928 9.008637 4.492174 4.771026 3.341537 14 H 6.676815 7.875414 3.937547 4.571621 2.653739 15 H 7.059980 8.291943 3.941673 4.580113 2.653125 16 H 6.723606 7.470903 2.638327 2.621648 2.070797 17 H 6.321070 7.006984 2.631115 2.605858 2.070778 18 H 2.619097 3.899209 2.192854 3.314424 2.473218 19 C 3.363516 2.692786 4.776524 4.998831 5.915142 20 H 4.188269 3.705258 4.716775 4.825904 5.870037 21 H 3.640140 3.012160 5.705060 6.029305 6.755187 22 H 3.720259 2.536066 5.090239 5.117116 6.326178 23 H 3.561126 3.299825 2.602811 2.536121 3.922658 11 12 13 14 15 11 C 0.000000 12 C 1.513555 0.000000 13 H 2.144531 1.092449 0.000000 14 H 2.160838 1.091609 1.770062 0.000000 15 H 2.160807 1.091582 1.770094 1.770661 0.000000 16 H 1.091631 2.172449 2.510537 3.079099 2.522163 17 H 1.091593 2.172930 2.511392 2.522488 3.079388 18 H 3.916549 4.635315 5.687783 4.598421 4.594941 19 C 7.134145 8.293253 9.216825 8.448773 8.314859 20 H 6.996530 8.193597 9.069572 8.486895 8.152451 21 H 8.037913 9.113592 10.076627 9.225175 9.063106 22 H 7.457506 8.707472 9.582266 8.839793 8.853652 23 H 4.921786 6.250638 7.062302 6.502376 6.464212 16 17 18 19 20 16 H 0.000000 17 H 1.761839 0.000000 18 H 4.378184 4.380823 0.000000 19 C 7.186442 7.339078 4.103662 0.000000 20 H 6.886410 7.276268 4.320806 1.089493 0.000000 21 H 8.117807 8.296339 4.717353 1.090961 1.763988 22 H 7.524439 7.507070 4.719172 1.100983 1.781354 23 H 4.941557 4.990019 3.065176 2.512122 2.483417 21 22 23 21 H 0.000000 22 H 1.776712 0.000000 23 H 3.581354 2.598972 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9583957 0.4682587 0.4368611 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.2207628853 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000022 -0.000661 0.000132 Rot= 1.000000 -0.000082 -0.000008 -0.000068 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) = -479.910792870 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003307368 0.006077837 -0.001507013 2 6 -0.004402156 -0.011252448 0.000507855 3 7 -0.000452871 0.009143617 0.005101068 4 6 0.001542669 -0.003996872 -0.004057251 5 1 0.000004951 0.000006460 -0.000000120 6 1 -0.000002082 0.000004472 0.000003185 7 1 -0.000000157 0.000008119 0.000000551 8 6 -0.000011244 0.000008272 0.000002571 9 8 0.000004036 -0.000006974 -0.000007298 10 8 0.000009526 0.000003502 -0.000003540 11 6 -0.000018280 -0.000000950 -0.000003988 12 6 0.000003460 -0.000001325 0.000004560 13 1 0.000000424 0.000000354 0.000001811 14 1 -0.000000261 -0.000000535 -0.000000236 15 1 -0.000000182 -0.000001007 -0.000000802 16 1 0.000005283 0.000002122 0.000003924 17 1 0.000003122 0.000003094 -0.000000966 18 1 -0.000001605 -0.000003368 -0.000002521 19 6 0.000027386 -0.000008014 -0.000024075 20 1 -0.000002998 0.000004486 -0.000002176 21 1 -0.000001021 0.000004296 -0.000006587 22 1 -0.000007773 0.000007530 0.000008609 23 1 -0.000007596 -0.000002669 -0.000017563 ------------------------------------------------------------------- Cartesian Forces: Max 0.011252448 RMS 0.002223248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006956836 RMS 0.001026414 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 7 out of 31 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 1 2 3 4 5 DE= -5.37D-07 DEPred=-5.26D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00213 0.00267 0.00576 0.00794 0.01194 Eigenvalues --- 0.01566 0.01824 0.02123 0.02215 0.02534 Eigenvalues --- 0.05351 0.05657 0.05741 0.05814 0.07098 Eigenvalues --- 0.07274 0.07520 0.07555 0.07755 0.11248 Eigenvalues --- 0.12216 0.13630 0.14904 0.15326 0.15912 Eigenvalues --- 0.16000 0.16002 0.16109 0.16535 0.16626 Eigenvalues --- 0.16961 0.17498 0.19176 0.20761 0.21769 Eigenvalues --- 0.22153 0.23646 0.24924 0.25178 0.27372 Eigenvalues --- 0.30938 0.33671 0.34198 0.34290 0.34420 Eigenvalues --- 0.34485 0.34548 0.34603 0.34614 0.34631 Eigenvalues --- 0.34752 0.35081 0.35206 0.35473 0.36092 Eigenvalues --- 0.38238 0.39575 0.40468 0.49483 0.53644 Eigenvalues --- 0.56263 0.961351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.36116598D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93341 0.03068 0.03398 0.00193 Iteration 1 RMS(Cart)= 0.00032251 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53376 0.00002 0.00002 0.00002 0.00003 2.53380 R2 2.77260 0.00001 -0.00003 0.00005 0.00003 2.77263 R3 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 R4 2.64104 -0.00002 0.00000 -0.00007 -0.00006 2.64098 R5 2.05917 -0.00000 -0.00001 0.00000 -0.00000 2.05916 R6 2.77297 -0.00001 0.00001 -0.00005 -0.00005 2.77292 R7 2.76446 -0.00003 0.00000 -0.00009 -0.00009 2.76437 R8 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R9 2.05673 -0.00000 0.00000 -0.00001 -0.00001 2.05672 R10 2.07824 0.00001 -0.00001 0.00005 0.00004 2.07828 R11 2.29212 -0.00001 0.00000 -0.00001 -0.00001 2.29211 R12 2.56469 -0.00000 0.00001 -0.00002 -0.00001 2.56468 R13 2.72858 0.00000 -0.00001 0.00003 0.00001 2.72859 R14 2.86021 -0.00000 0.00000 -0.00001 -0.00001 2.86019 R15 2.06288 -0.00000 0.00000 -0.00001 -0.00001 2.06287 R16 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 R17 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R18 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R19 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R20 2.05884 -0.00000 -0.00000 0.00001 0.00001 2.05885 R21 2.06162 -0.00001 0.00000 -0.00002 -0.00002 2.06160 R22 2.08056 0.00001 -0.00001 0.00004 0.00004 2.08060 A1 2.09674 -0.00000 0.00001 -0.00003 -0.00001 2.09672 A2 2.12934 0.00000 -0.00003 0.00007 0.00003 2.12938 A3 2.05710 -0.00000 0.00002 -0.00004 -0.00002 2.05708 A4 2.18251 0.00013 -0.00001 0.00006 0.00005 2.18256 A5 2.05325 0.00035 -0.00001 -0.00013 -0.00014 2.05311 A6 2.04077 -0.00010 0.00002 0.00007 0.00009 2.04086 A7 2.02105 -0.00048 0.00002 0.00008 0.00010 2.02115 A8 1.97530 -0.00047 -0.00002 0.00009 0.00007 1.97537 A9 1.94044 0.00261 -0.00000 -0.00006 -0.00006 1.94037 A10 1.90804 0.00001 0.00001 0.00009 0.00010 1.90815 A11 1.92253 -0.00000 -0.00000 0.00001 0.00001 1.92254 A12 1.95013 -0.00000 -0.00002 -0.00001 -0.00003 1.95010 A13 1.89064 -0.00000 -0.00001 0.00005 0.00004 1.89068 A14 1.89544 -0.00000 0.00002 -0.00007 -0.00005 1.89539 A15 1.89591 -0.00000 0.00001 -0.00008 -0.00007 1.89584 A16 2.20494 0.00000 -0.00000 0.00002 0.00002 2.20496 A17 1.93235 0.00000 0.00001 -0.00001 0.00000 1.93235 A18 2.14580 -0.00001 -0.00001 -0.00002 -0.00002 2.14578 A19 2.02397 -0.00001 -0.00000 -0.00005 -0.00005 2.02392 A20 1.87978 -0.00001 -0.00000 -0.00004 -0.00004 1.87974 A21 1.89750 -0.00000 -0.00000 -0.00003 -0.00003 1.89747 A22 1.89752 0.00000 0.00001 -0.00002 -0.00001 1.89750 A23 1.95449 0.00000 -0.00000 0.00004 0.00004 1.95453 A24 1.95521 0.00000 0.00000 0.00002 0.00002 1.95523 A25 1.87807 -0.00000 -0.00000 0.00003 0.00003 1.87810 A26 1.91461 -0.00000 -0.00000 -0.00001 -0.00002 1.91460 A27 1.93815 0.00000 -0.00000 0.00001 0.00001 1.93815 A28 1.93813 0.00000 0.00000 0.00001 0.00001 1.93814 A29 1.88983 0.00000 0.00000 -0.00000 -0.00000 1.88983 A30 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A31 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A32 1.91759 -0.00000 -0.00001 0.00000 -0.00001 1.91759 A33 1.90458 -0.00001 -0.00001 -0.00002 -0.00003 1.90455 A34 1.96538 0.00001 -0.00000 0.00007 0.00006 1.96545 A35 1.88490 0.00001 -0.00002 0.00005 0.00004 1.88494 A36 1.89933 -0.00001 0.00003 -0.00010 -0.00007 1.89926 A37 1.89022 0.00000 0.00000 0.00000 0.00001 1.89022 D1 3.10807 0.00183 0.00000 0.00013 0.00014 3.10821 D2 0.09437 -0.00182 0.00001 0.00016 0.00017 0.09454 D3 -0.03710 0.00183 0.00006 0.00003 0.00009 -0.03701 D4 -3.05081 -0.00182 0.00007 0.00006 0.00013 -3.05068 D5 0.01433 -0.00000 0.00008 -0.00020 -0.00013 0.01421 D6 -3.11243 -0.00000 0.00008 -0.00020 -0.00012 -3.11255 D7 -3.12382 -0.00000 0.00002 -0.00011 -0.00009 -3.12391 D8 0.03260 0.00000 0.00002 -0.00010 -0.00008 0.03253 D9 1.25664 -0.00696 -0.00000 0.00000 0.00000 1.25664 D10 -2.75678 -0.00405 -0.00001 0.00007 0.00007 -2.75670 D11 -2.01202 -0.00330 -0.00001 -0.00005 -0.00005 -2.01207 D12 0.25775 -0.00039 -0.00001 0.00003 0.00002 0.25778 D13 -2.93085 0.00071 0.00003 0.00024 0.00027 -2.93058 D14 -0.85529 0.00071 0.00002 0.00036 0.00038 -0.85491 D15 1.25371 0.00071 0.00001 0.00027 0.00028 1.25399 D16 1.06593 -0.00071 0.00005 0.00009 0.00014 1.06607 D17 3.14150 -0.00070 0.00004 0.00021 0.00025 -3.14144 D18 -1.03269 -0.00071 0.00003 0.00012 0.00015 -1.03254 D19 0.88983 -0.00066 0.00011 -0.00002 0.00009 0.88992 D20 2.95336 -0.00066 0.00008 0.00003 0.00011 2.95347 D21 -1.23032 -0.00066 0.00008 0.00006 0.00014 -1.23018 D22 -3.08354 0.00066 0.00011 0.00012 0.00023 -3.08330 D23 -1.02001 0.00066 0.00009 0.00017 0.00026 -1.01976 D24 1.07949 0.00066 0.00008 0.00020 0.00028 1.07978 D25 3.12395 -0.00000 0.00000 -0.00001 -0.00000 3.12394 D26 -0.00342 0.00000 0.00001 0.00000 0.00001 -0.00341 D27 3.13320 0.00000 -0.00006 0.00058 0.00052 3.13372 D28 -1.02874 0.00001 -0.00007 0.00059 0.00052 -1.02822 D29 1.01108 0.00001 -0.00007 0.00059 0.00053 1.01160 D30 3.14100 -0.00000 -0.00001 0.00003 0.00002 3.14102 D31 -1.05386 -0.00000 -0.00001 0.00002 0.00002 -1.05384 D32 1.05257 -0.00000 -0.00001 0.00004 0.00003 1.05260 D33 1.05563 0.00000 -0.00000 0.00007 0.00006 1.05570 D34 -3.13922 0.00000 -0.00000 0.00006 0.00006 -3.13917 D35 -1.03279 0.00000 -0.00000 0.00007 0.00007 -1.03272 D36 -1.05637 -0.00000 0.00000 -0.00001 -0.00001 -1.05638 D37 1.03195 -0.00000 0.00000 -0.00002 -0.00002 1.03194 D38 3.13839 -0.00000 0.00000 -0.00001 -0.00000 3.13838 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.536977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3408 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4674 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4629 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0998 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2129 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3572 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4439 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5136 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0916 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0916 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0895 -DE/DX = 0.0 ! ! R21 R(19,21) 1.091 -DE/DX = 0.0 ! ! R22 R(19,22) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.1341 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.0023 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.8633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0485 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 117.6425 -DE/DX = 0.0003 ! ! A6 A(3,2,23) 116.9277 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 115.7976 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 113.1766 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 111.1788 -DE/DX = 0.0026 ! ! A10 A(3,4,5) 109.3229 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.1531 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.7343 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3257 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.6008 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.6277 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.3337 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.7154 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.9453 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9652 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7035 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.7189 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.7197 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.984 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0254 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6056 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6992 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0476 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0468 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2791 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.284 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3958 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.87 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.1242 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.6082 -DE/DX = 0.0 ! ! A35 A(20,19,21) 107.9967 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.8237 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3014 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.0795 -DE/DX = 0.0018 ! ! D2 D(8,1,2,23) 5.4072 -DE/DX = -0.0018 ! ! D3 D(18,1,2,3) -2.1259 -DE/DX = 0.0018 ! ! D4 D(18,1,2,23) -174.7983 -DE/DX = -0.0018 ! ! D5 D(2,1,8,9) 0.8213 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.3292 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -178.9816 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.8679 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 71.9999 -DE/DX = -0.007 ! ! D10 D(1,2,3,19) -157.9516 -DE/DX = -0.0041 ! ! D11 D(23,2,3,4) -115.2805 -DE/DX = -0.0033 ! ! D12 D(23,2,3,19) 14.768 -DE/DX = -0.0004 ! ! D13 D(2,3,4,5) -167.9252 -DE/DX = 0.0007 ! ! D14 D(2,3,4,6) -49.0043 -DE/DX = 0.0007 ! ! D15 D(2,3,4,7) 71.8322 -DE/DX = 0.0007 ! ! D16 D(19,3,4,5) 61.0735 -DE/DX = -0.0007 ! ! D17 D(19,3,4,6) -180.0056 -DE/DX = -0.0007 ! ! D18 D(19,3,4,7) -59.1691 -DE/DX = -0.0007 ! ! D19 D(2,3,19,20) 50.9837 -DE/DX = -0.0007 ! ! D20 D(2,3,19,21) 169.2149 -DE/DX = -0.0007 ! ! D21 D(2,3,19,22) -70.4921 -DE/DX = -0.0007 ! ! D22 D(4,3,19,20) -176.6736 -DE/DX = 0.0007 ! ! D23 D(4,3,19,21) -58.4425 -DE/DX = 0.0007 ! ! D24 D(4,3,19,22) 61.8505 -DE/DX = 0.0007 ! ! D25 D(1,8,10,11) 178.9889 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.1957 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.5191 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.9427 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 57.9305 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.966 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3817 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.308 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4833 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8643 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1747 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.5258 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.1265 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04607956 RMS(Int)= 0.01544141 Iteration 2 RMS(Cart)= 0.00282188 RMS(Int)= 0.01540747 Iteration 3 RMS(Cart)= 0.00001922 RMS(Int)= 0.01540746 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.01540746 Iteration 1 RMS(Cart)= 0.02548998 RMS(Int)= 0.00806191 Iteration 2 RMS(Cart)= 0.01339618 RMS(Int)= 0.00900647 Iteration 3 RMS(Cart)= 0.00700363 RMS(Int)= 0.01012159 Iteration 4 RMS(Cart)= 0.00365243 RMS(Int)= 0.01082022 Iteration 5 RMS(Cart)= 0.00190241 RMS(Int)= 0.01120932 Iteration 6 RMS(Cart)= 0.00099027 RMS(Int)= 0.01141791 Iteration 7 RMS(Cart)= 0.00051531 RMS(Int)= 0.01152798 Iteration 8 RMS(Cart)= 0.00026811 RMS(Int)= 0.01158565 Iteration 9 RMS(Cart)= 0.00013948 RMS(Int)= 0.01161576 Iteration 10 RMS(Cart)= 0.00007256 RMS(Int)= 0.01163145 Iteration 11 RMS(Cart)= 0.00003775 RMS(Int)= 0.01163963 Iteration 12 RMS(Cart)= 0.00001964 RMS(Int)= 0.01164388 Iteration 13 RMS(Cart)= 0.00001021 RMS(Int)= 0.01164609 Iteration 14 RMS(Cart)= 0.00000531 RMS(Int)= 0.01164724 Iteration 15 RMS(Cart)= 0.00000276 RMS(Int)= 0.01164784 Iteration 16 RMS(Cart)= 0.00000144 RMS(Int)= 0.01164815 Iteration 17 RMS(Cart)= 0.00000075 RMS(Int)= 0.01164831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026855 -0.180312 -0.087457 2 6 0 0.185402 0.119285 1.209932 3 7 0 1.235172 -0.339563 2.010566 4 6 0 2.488309 0.423243 1.951479 5 1 0 3.275672 -0.136174 2.459576 6 1 0 2.788204 0.572646 0.915168 7 1 0 2.390034 1.407125 2.434258 8 6 0 -1.172019 0.266917 -0.805389 9 8 0 -2.082573 0.923018 -0.344983 10 8 0 -1.153176 -0.170319 -2.090209 11 6 0 -2.296058 0.188061 -2.896604 12 6 0 -2.077121 -0.379059 -4.282904 13 1 0 -2.926162 -0.126562 -4.922296 14 1 0 -1.172903 0.031719 -4.736330 15 1 0 -1.983480 -1.466299 -4.251527 16 1 0 -3.195921 -0.214739 -2.427590 17 1 0 -2.388748 1.275779 -2.909073 18 1 0 0.764768 -0.748207 -0.639571 19 6 0 0.889970 -0.469314 3.426320 20 1 0 -0.016821 -1.063803 3.533393 21 1 0 1.696936 -0.989117 3.944846 22 1 0 0.735857 0.505045 3.915514 23 1 0 -0.667450 0.570630 1.716189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340937 0.000000 3 N 2.426333 1.397703 0.000000 4 C 3.252737 2.438373 1.468235 0.000000 5 H 4.128454 3.343147 2.099193 1.091351 0.000000 6 H 3.032697 2.658383 2.108063 1.089128 1.767836 7 H 3.803106 2.831591 2.136384 1.100344 1.779541 8 C 1.467221 2.434318 3.753930 4.585059 5.532127 9 O 2.394440 2.864866 4.260300 5.139697 6.139888 10 O 2.324562 3.573037 4.748600 5.472474 6.349519 11 C 3.663732 4.798543 6.068632 6.815380 7.735500 12 C 4.697658 5.961426 7.112004 7.768808 8.612341 13 H 5.665587 6.880879 8.088674 8.767416 9.641310 14 H 4.805871 6.100056 7.173373 7.634433 8.461623 15 H 4.799447 6.086515 7.130432 7.876837 8.629415 16 H 3.982925 4.977598 6.272750 7.203732 8.109998 17 H 3.989593 4.992988 6.320204 6.938118 7.931056 18 H 1.082521 2.123410 2.722406 3.325122 4.035336 19 C 3.629754 2.399008 1.462997 2.350851 2.595602 20 H 3.727334 2.615161 2.100242 3.315032 3.585260 21 H 4.438784 3.315576 2.092030 2.567984 2.329366 22 H 4.122641 2.787828 2.142780 2.633479 2.996927 23 H 2.073430 1.089663 2.129573 3.167949 4.074359 6 7 8 9 10 6 H 0.000000 7 H 1.778350 0.000000 8 C 4.328643 4.948091 0.000000 9 O 5.043333 5.287982 1.213075 0.000000 10 O 5.011862 5.959317 1.357311 2.259420 0.000000 11 C 6.366100 7.201643 2.375471 2.663927 1.443915 12 C 7.183111 8.262335 3.650973 4.147608 2.388547 13 H 8.198711 9.205054 4.492301 4.771274 3.341573 14 H 6.922600 8.124259 3.937970 4.572290 2.653895 15 H 7.322636 8.490224 3.941874 4.580365 2.653349 16 H 6.899548 7.580957 2.638126 2.621314 2.070896 17 H 6.474569 7.169741 2.631296 2.606289 2.070840 18 H 2.873353 4.090888 2.192969 3.314683 2.473219 19 C 3.315849 2.599115 4.764577 4.999732 5.890326 20 H 4.171479 3.620295 4.682983 4.822509 5.806421 21 H 3.578955 2.916203 5.689750 6.028564 6.724244 22 H 3.635763 2.396699 5.097413 5.125435 6.331925 23 H 3.547278 3.250162 2.589438 2.524912 3.908146 11 12 13 14 15 11 C 0.000000 12 C 1.513732 0.000000 13 H 2.144632 1.092451 0.000000 14 H 2.161136 1.091761 1.770185 0.000000 15 H 2.161117 1.091716 1.770163 1.770911 0.000000 16 H 1.091777 2.172764 2.510797 3.079549 2.522531 17 H 1.091731 2.173249 2.511661 2.522862 3.079841 18 H 3.916561 4.635350 5.687806 4.598509 4.595078 19 C 7.110716 8.260987 9.185844 8.434176 8.258331 20 H 6.935918 8.112226 8.991183 8.421699 8.039573 21 H 8.008445 9.072571 10.037094 9.200049 8.997427 22 H 7.463105 8.712550 9.587293 8.872530 8.830716 23 H 4.906790 6.235239 7.046797 6.494683 6.441634 16 17 18 19 20 16 H 0.000000 17 H 1.762101 0.000000 18 H 4.378202 4.380847 0.000000 19 C 7.143359 7.343878 4.077368 0.000000 20 H 6.808884 7.252934 4.257242 1.089565 0.000000 21 H 8.071410 8.294503 4.684427 1.090990 1.764039 22 H 7.497462 7.545341 4.724434 1.101107 1.781523 23 H 4.917406 4.985294 3.056172 2.536057 2.529213 21 22 23 21 H 0.000000 22 H 1.776810 0.000000 23 H 3.604170 2.609712 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363304 0.4615991 0.4351448 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7357926656 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.94D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.016487 0.019909 -0.028823 Rot= 0.999977 0.003709 -0.000833 0.005657 Ang= 0.78 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) = -479.906485701 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006677056 0.007031182 -0.000669708 2 6 -0.012460407 -0.016644221 0.000267644 3 7 0.011115666 0.009360914 0.013708441 4 6 0.003265225 -0.001006665 -0.012916772 5 1 -0.000475577 -0.000023100 -0.000258856 6 1 0.000603629 0.000425586 -0.000264491 7 1 0.000095133 -0.000142431 -0.000252858 8 6 -0.001518952 0.001496489 -0.001340664 9 8 0.000723984 -0.000718119 -0.000197980 10 8 0.000183846 0.000080307 0.000831782 11 6 -0.000249219 -0.000038303 -0.000216252 12 6 0.000074786 -0.000016874 0.000031245 13 1 0.000010730 0.000006438 0.000022218 14 1 -0.000093187 -0.000038966 0.000055599 15 1 -0.000007682 0.000097658 0.000006839 16 1 0.000100220 0.000037644 -0.000029318 17 1 0.000044641 -0.000095324 0.000031408 18 1 0.000240400 0.000138098 0.000204468 19 6 -0.008707182 -0.003737739 0.000092673 20 1 -0.000539693 -0.000151582 0.000920583 21 1 -0.000161509 0.000046218 -0.000550761 22 1 -0.000157963 0.000019671 -0.000162481 23 1 0.001236054 0.003873120 0.000687241 ------------------------------------------------------------------- Cartesian Forces: Max 0.016644221 RMS 0.004208753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016881054 RMS 0.002703375 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.00267 0.00576 0.00795 0.01193 Eigenvalues --- 0.01571 0.01840 0.02129 0.02217 0.02535 Eigenvalues --- 0.05352 0.05657 0.05740 0.05814 0.07097 Eigenvalues --- 0.07273 0.07519 0.07553 0.07754 0.11248 Eigenvalues --- 0.12214 0.13629 0.14793 0.15243 0.15897 Eigenvalues --- 0.16000 0.16002 0.16108 0.16474 0.16615 Eigenvalues --- 0.16858 0.17430 0.18888 0.20733 0.21549 Eigenvalues --- 0.22149 0.23584 0.24921 0.25178 0.27374 Eigenvalues --- 0.30938 0.33661 0.34196 0.34288 0.34420 Eigenvalues --- 0.34484 0.34548 0.34603 0.34614 0.34631 Eigenvalues --- 0.34749 0.35081 0.35206 0.35471 0.36091 Eigenvalues --- 0.38239 0.39581 0.40471 0.49478 0.53642 Eigenvalues --- 0.56264 0.961341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04698772D-03 EMin= 2.12431556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06642481 RMS(Int)= 0.00196610 Iteration 2 RMS(Cart)= 0.00318125 RMS(Int)= 0.00042242 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00042241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042241 Iteration 1 RMS(Cart)= 0.00006624 RMS(Int)= 0.00002024 Iteration 2 RMS(Cart)= 0.00003464 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00002544 Iteration 4 RMS(Cart)= 0.00000947 RMS(Int)= 0.00002720 Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.00002818 Iteration 6 RMS(Cart)= 0.00000259 RMS(Int)= 0.00002872 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00002900 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53400 -0.00129 0.00000 -0.00902 -0.00902 2.52498 R2 2.77265 0.00124 0.00000 0.00860 0.00860 2.78124 R3 2.04567 -0.00001 0.00000 -0.00021 -0.00021 2.04546 R4 2.64128 0.00239 0.00000 0.01994 0.01994 2.66121 R5 2.05916 0.00096 0.00000 0.00371 0.00371 2.06287 R6 2.77456 0.00314 0.00000 0.00289 0.00289 2.77745 R7 2.76466 0.00289 0.00000 0.00213 0.00213 2.76679 R8 2.06236 -0.00045 0.00000 -0.00002 -0.00002 2.06234 R9 2.05815 0.00048 0.00000 -0.00070 -0.00070 2.05745 R10 2.07935 -0.00025 0.00000 0.00040 0.00040 2.07975 R11 2.29238 -0.00101 0.00000 -0.00264 -0.00264 2.28974 R12 2.56495 -0.00070 0.00000 -0.00380 -0.00380 2.56115 R13 2.72860 0.00014 0.00000 0.00189 0.00189 2.73049 R14 2.86054 -0.00013 0.00000 -0.00066 -0.00066 2.85988 R15 2.06316 -0.00011 0.00000 -0.00035 -0.00035 2.06281 R16 2.06307 -0.00010 0.00000 -0.00050 -0.00050 2.06258 R17 2.06443 -0.00002 0.00000 -0.00003 -0.00003 2.06440 R18 2.06313 -0.00011 0.00000 -0.00037 -0.00037 2.06276 R19 2.06304 -0.00010 0.00000 -0.00038 -0.00038 2.06266 R20 2.05898 0.00062 0.00000 0.00054 0.00054 2.05952 R21 2.06167 -0.00040 0.00000 -0.00010 -0.00010 2.06157 R22 2.08079 -0.00003 0.00000 0.00119 0.00119 2.08198 A1 2.09663 0.00043 0.00000 0.00634 0.00634 2.10297 A2 2.12949 -0.00051 0.00000 -0.00700 -0.00700 2.12249 A3 2.05707 0.00009 0.00000 0.00066 0.00066 2.05772 A4 2.17691 -0.00092 0.00000 -0.01290 -0.01508 2.16183 A5 2.03702 0.00256 0.00000 0.02727 0.02510 2.06212 A6 2.04619 -0.00025 0.00000 0.01029 0.00808 2.05427 A7 2.03468 -0.00680 0.00000 -0.04163 -0.04107 1.99361 A8 1.98911 -0.00745 0.00000 -0.03514 -0.03444 1.95467 A9 1.86127 0.01688 0.00000 0.07243 0.07208 1.93336 A10 1.90786 -0.00058 0.00000 -0.00539 -0.00539 1.90247 A11 1.92258 0.00094 0.00000 -0.00285 -0.00286 1.91972 A12 1.95052 0.00009 0.00000 0.00725 0.00725 1.95777 A13 1.89088 -0.00019 0.00000 0.00103 0.00102 1.89190 A14 1.89495 0.00016 0.00000 -0.00065 -0.00064 1.89431 A15 1.89590 -0.00044 0.00000 0.00052 0.00052 1.89642 A16 2.20493 -0.00006 0.00000 -0.00185 -0.00185 2.20308 A17 1.93226 -0.00021 0.00000 -0.00175 -0.00175 1.93052 A18 2.14589 0.00027 0.00000 0.00361 0.00361 2.14950 A19 2.02385 0.00006 0.00000 0.00103 0.00103 2.02487 A20 1.87968 0.00004 0.00000 0.00049 0.00049 1.88016 A21 1.89747 -0.00002 0.00000 -0.00065 -0.00065 1.89682 A22 1.89744 -0.00005 0.00000 -0.00106 -0.00106 1.89638 A23 1.95456 0.00001 0.00000 0.00041 0.00041 1.95497 A24 1.95529 0.00002 0.00000 0.00043 0.00043 1.95572 A25 1.87812 0.00000 0.00000 0.00029 0.00029 1.87842 A26 1.91454 -0.00002 0.00000 -0.00012 -0.00012 1.91441 A27 1.93818 -0.00001 0.00000 0.00000 0.00000 1.93819 A28 1.93821 -0.00001 0.00000 -0.00015 -0.00015 1.93806 A29 1.88982 0.00001 0.00000 0.00000 0.00000 1.88982 A30 1.88985 0.00001 0.00000 0.00006 0.00006 1.88991 A31 1.89189 0.00001 0.00000 0.00021 0.00021 1.89210 A32 1.91757 0.00141 0.00000 0.00037 0.00037 1.91793 A33 1.90462 -0.00072 0.00000 -0.00012 -0.00012 1.90450 A34 1.96543 -0.00033 0.00000 0.00040 0.00040 1.96583 A35 1.88485 -0.00023 0.00000 0.00058 0.00058 1.88543 A36 1.89935 -0.00050 0.00000 -0.00201 -0.00201 1.89733 A37 1.89018 0.00036 0.00000 0.00081 0.00081 1.89098 D1 3.05405 0.00376 0.00000 0.07078 0.07103 3.12508 D2 0.14869 -0.00319 0.00000 -0.05539 -0.05563 0.09306 D3 -0.09117 0.00345 0.00000 0.07079 0.07103 -0.02014 D4 -2.99653 -0.00349 0.00000 -0.05538 -0.05563 -3.05216 D5 0.01421 -0.00030 0.00000 -0.00111 -0.00111 0.01309 D6 -3.11255 -0.00001 0.00000 -0.00154 -0.00154 -3.11409 D7 -3.12391 -0.00001 0.00000 -0.00110 -0.00110 -3.12501 D8 0.03253 0.00028 0.00000 -0.00153 -0.00153 0.03099 D9 1.46607 -0.01279 0.00000 0.00000 0.00000 1.46608 D10 -2.63630 -0.00157 0.00000 0.03410 0.03497 -2.60133 D11 -1.91288 -0.00546 0.00000 0.12883 0.12824 -1.78463 D12 0.26793 0.00575 0.00000 0.16293 0.16321 0.43115 D13 -2.95188 -0.00035 0.00000 -0.02747 -0.02777 -2.97965 D14 -0.87610 -0.00037 0.00000 -0.03122 -0.03151 -0.90762 D15 1.23317 -0.00022 0.00000 -0.02769 -0.02798 1.20519 D16 1.08712 0.00030 0.00000 -0.01062 -0.01033 1.07679 D17 -3.12029 0.00028 0.00000 -0.01437 -0.01408 -3.13436 D18 -1.01101 0.00043 0.00000 -0.01084 -0.01054 -1.02156 D19 0.90959 0.00035 0.00000 0.03346 0.03367 0.94325 D20 2.97306 0.00046 0.00000 0.03432 0.03452 3.00758 D21 -1.21060 0.00021 0.00000 0.03551 0.03571 -1.17489 D22 -3.10316 -0.00037 0.00000 0.01131 0.01110 -3.09205 D23 -1.03968 -0.00026 0.00000 0.01216 0.01196 -1.02773 D24 1.05984 -0.00051 0.00000 0.01335 0.01315 1.07299 D25 3.12394 -0.00020 0.00000 0.00126 0.00126 3.12521 D26 -0.00341 0.00009 0.00000 0.00090 0.00090 -0.00250 D27 3.13372 -0.00000 0.00000 -0.00428 -0.00428 3.12944 D28 -1.02822 0.00002 0.00000 -0.00387 -0.00387 -1.03210 D29 1.01160 -0.00002 0.00000 -0.00446 -0.00446 1.00714 D30 3.14102 0.00001 0.00000 0.00001 0.00001 3.14103 D31 -1.05387 0.00001 0.00000 -0.00007 -0.00007 -1.05393 D32 1.05268 0.00001 0.00000 0.00010 0.00010 1.05278 D33 1.05572 0.00001 0.00000 0.00026 0.00026 1.05597 D34 -3.13917 0.00000 0.00000 0.00018 0.00018 -3.13899 D35 -1.03262 0.00001 0.00000 0.00035 0.00035 -1.03228 D36 -1.05646 -0.00001 0.00000 -0.00073 -0.00073 -1.05719 D37 1.03184 -0.00002 0.00000 -0.00080 -0.00080 1.03104 D38 3.13838 -0.00001 0.00000 -0.00063 -0.00063 3.13775 Item Value Threshold Converged? Maximum Force 0.012042 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.204265 0.001800 NO RMS Displacement 0.067030 0.001200 NO Predicted change in Energy=-1.639716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002857 -0.217385 -0.047933 2 6 0 0.169512 0.092704 1.241020 3 7 0 1.253576 -0.353112 2.021554 4 6 0 2.465888 0.468158 1.894994 5 1 0 3.292211 -0.038334 2.396676 6 1 0 2.724717 0.590370 0.844534 7 1 0 2.341331 1.464688 2.345148 8 6 0 -1.170658 0.273243 -0.788374 9 8 0 -2.052533 0.977519 -0.347399 10 8 0 -1.156974 -0.186750 -2.063154 11 6 0 -2.272518 0.209100 -2.891789 12 6 0 -2.060058 -0.387539 -4.266273 13 1 0 -2.888518 -0.107661 -4.921049 14 1 0 -1.132833 -0.023516 -4.712653 15 1 0 -2.014826 -1.477040 -4.217875 16 1 0 -3.195090 -0.146808 -2.429440 17 1 0 -2.316481 1.299303 -2.920569 18 1 0 0.719066 -0.828894 -0.581523 19 6 0 0.884173 -0.520332 3.428406 20 1 0 0.014204 -1.171896 3.508397 21 1 0 1.710411 -0.993422 3.961003 22 1 0 0.655408 0.437001 3.923381 23 1 0 -0.628119 0.640605 1.746225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336162 0.000000 3 N 2.421878 1.408254 0.000000 4 C 3.211145 2.417021 1.469763 0.000000 5 H 4.102197 3.332261 2.096625 1.091343 0.000000 6 H 2.976153 2.633238 2.107081 1.088758 1.768180 7 H 3.744952 2.796111 2.142970 1.100557 1.779298 8 C 1.471771 2.438666 3.763632 4.523597 5.491706 9 O 2.396269 2.871142 4.279354 5.069902 6.093291 10 O 2.325352 3.571445 4.745868 5.405642 6.301377 11 C 3.666980 4.801788 6.073744 6.740393 7.680840 12 C 4.698826 5.960864 7.107610 7.692699 8.553574 13 H 5.667394 6.882063 8.088073 8.686753 9.578900 14 H 4.804892 6.095558 7.152141 7.540128 8.373995 15 H 4.800645 6.085636 7.132751 7.824817 8.601558 16 H 3.987910 4.984997 6.296391 7.150216 8.086300 17 H 3.991455 4.995485 6.316673 6.837507 7.843456 18 H 1.082412 2.114950 2.699644 3.296493 4.014440 19 C 3.599086 2.381430 1.464121 2.414598 2.663726 20 H 3.682214 2.600833 2.101702 3.362082 3.642282 21 H 4.426008 3.309433 2.092883 2.641090 2.421034 22 H 4.077423 2.747671 2.144534 2.719036 3.083748 23 H 2.086451 1.091624 2.145706 3.102378 4.031505 6 7 8 9 10 6 H 0.000000 7 H 1.778555 0.000000 8 C 4.235671 4.855160 0.000000 9 O 4.938897 5.176214 1.211679 0.000000 10 O 4.911831 5.865024 1.355302 2.258619 0.000000 11 C 6.251227 7.091517 2.375408 2.666980 1.444913 12 C 7.068998 8.155603 3.650130 4.149821 2.389480 13 H 8.076980 9.089622 4.491674 4.774386 3.342464 14 H 6.792634 8.006068 3.935665 4.572019 2.654632 15 H 7.236397 8.408516 3.941774 4.583324 2.653975 16 H 6.804884 7.486359 2.639671 2.627630 2.071154 17 H 6.331846 7.032094 2.629061 2.606610 2.070742 18 H 2.840877 4.056805 2.197397 3.316580 2.475299 19 C 3.361198 2.690179 4.757450 5.012435 5.868115 20 H 4.189108 3.704084 4.685570 4.874275 5.777919 21 H 3.639999 3.008547 5.697507 6.050346 6.720348 22 H 3.712796 2.527705 5.055885 5.085732 6.285888 23 H 3.472330 3.139340 2.617918 2.554550 3.933900 11 12 13 14 15 11 C 0.000000 12 C 1.513382 0.000000 13 H 2.144222 1.092433 0.000000 14 H 2.160679 1.091564 1.770011 0.000000 15 H 2.160550 1.091513 1.770026 1.770720 0.000000 16 H 1.091594 2.172604 2.510704 3.079150 2.522111 17 H 1.091469 2.173042 2.511712 2.522387 3.079299 18 H 3.919737 4.636347 5.689142 4.598304 4.595358 19 C 7.102227 8.239794 9.171526 8.401903 8.233170 20 H 6.935318 8.084756 8.978528 8.379745 7.994083 21 H 8.016892 9.070370 10.041194 9.179165 9.000296 22 H 7.420999 8.667413 9.543585 8.831249 8.779165 23 H 4.939779 6.265593 7.079678 6.512518 6.479032 16 17 18 19 20 16 H 0.000000 17 H 1.761930 0.000000 18 H 4.381856 4.383482 0.000000 19 C 7.148025 7.339260 4.025170 0.000000 20 H 6.827026 7.271212 4.164363 1.089853 0.000000 21 H 8.100522 8.296294 4.652352 1.090937 1.764603 22 H 7.451543 7.511015 4.679818 1.101735 1.780984 23 H 4.964427 5.006337 3.064758 2.542545 2.608254 21 22 23 21 H 0.000000 22 H 1.777796 0.000000 23 H 3.611649 2.535529 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9427201 0.4645395 0.4395486 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.9117977100 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.13D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.003596 -0.004733 0.012476 Rot= 0.999997 0.000700 -0.000021 0.002488 Ang= 0.30 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 Symmetry not 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) = -479.908080175 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002660194 0.004865356 -0.002394222 2 6 -0.004131011 -0.009101214 0.001265155 3 7 -0.000381608 0.006718552 0.004778852 4 6 0.001053332 -0.002957506 -0.003343241 5 1 0.000079069 0.000105647 0.000054067 6 1 -0.000048294 -0.000030430 -0.000077906 7 1 -0.000060900 0.000051308 -0.000069757 8 6 0.000157232 -0.000224071 0.000081134 9 8 -0.000101337 0.000050450 -0.000040226 10 8 -0.000110403 0.000018390 -0.000155624 11 6 -0.000024327 0.000088695 0.000016726 12 6 0.000042416 -0.000025594 0.000033498 13 1 0.000005309 0.000004993 0.000032057 14 1 -0.000000231 -0.000001929 -0.000000658 15 1 0.000004104 -0.000023859 -0.000019300 16 1 0.000046585 -0.000021506 0.000045613 17 1 0.000000558 0.000033784 0.000000122 18 1 0.000090119 -0.000042305 0.000075805 19 6 0.000165485 -0.000143709 -0.000319697 20 1 -0.000015561 -0.000024517 -0.000113493 21 1 0.000087391 0.000037009 0.000008830 22 1 -0.000073984 0.000039329 0.000010580 23 1 0.000555860 0.000583125 0.000131684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101214 RMS 0.001818544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717987 RMS 0.000857307 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 8 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-03 DEPred=-1.64D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.2523D+00 8.3497D-01 Trust test= 9.72D-01 RLast= 2.78D-01 DXMaxT set to 8.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00268 0.00576 0.00794 0.01193 Eigenvalues --- 0.01608 0.01821 0.02114 0.02211 0.02538 Eigenvalues --- 0.05349 0.05656 0.05735 0.05816 0.07107 Eigenvalues --- 0.07276 0.07523 0.07538 0.07761 0.11254 Eigenvalues --- 0.12217 0.13631 0.14905 0.15265 0.15853 Eigenvalues --- 0.16000 0.16002 0.16105 0.16498 0.16528 Eigenvalues --- 0.16922 0.17488 0.18763 0.20812 0.21738 Eigenvalues --- 0.22165 0.23556 0.24918 0.25181 0.27377 Eigenvalues --- 0.30938 0.33671 0.34195 0.34285 0.34419 Eigenvalues --- 0.34485 0.34548 0.34603 0.34614 0.34632 Eigenvalues --- 0.34745 0.35081 0.35204 0.35478 0.36091 Eigenvalues --- 0.38361 0.39667 0.40534 0.49486 0.53649 Eigenvalues --- 0.56297 0.961381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.08015173D-05 EMin= 2.12745453D-03 Quartic linear search produced a step of 0.07454. Iteration 1 RMS(Cart)= 0.01460192 RMS(Int)= 0.00016398 Iteration 2 RMS(Cart)= 0.00017483 RMS(Int)= 0.00004638 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004638 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52498 0.00080 -0.00067 0.00140 0.00073 2.52571 R2 2.78124 -0.00005 0.00064 -0.00026 0.00038 2.78163 R3 2.04546 0.00005 -0.00002 0.00013 0.00011 2.04557 R4 2.66121 -0.00007 0.00149 -0.00042 0.00106 2.66228 R5 2.06287 -0.00005 0.00028 -0.00021 0.00006 2.06293 R6 2.77745 -0.00044 0.00022 -0.00166 -0.00145 2.77600 R7 2.76679 -0.00043 0.00016 -0.00177 -0.00161 2.76518 R8 2.06234 0.00004 -0.00000 -0.00006 -0.00006 2.06228 R9 2.05745 0.00006 -0.00005 0.00044 0.00039 2.05785 R10 2.07975 0.00003 0.00003 0.00031 0.00034 2.08009 R11 2.28974 0.00009 -0.00020 0.00016 -0.00003 2.28971 R12 2.56115 0.00002 -0.00028 0.00017 -0.00012 2.56103 R13 2.73049 -0.00010 0.00014 -0.00014 0.00000 2.73049 R14 2.85988 -0.00002 -0.00005 0.00003 -0.00002 2.85985 R15 2.06281 -0.00001 -0.00003 -0.00004 -0.00006 2.06275 R16 2.06258 0.00003 -0.00004 0.00013 0.00009 2.06267 R17 2.06440 -0.00002 -0.00000 -0.00004 -0.00004 2.06436 R18 2.06276 -0.00000 -0.00003 0.00001 -0.00001 2.06274 R19 2.06266 0.00002 -0.00003 0.00009 0.00006 2.06272 R20 2.05952 0.00002 0.00004 0.00019 0.00023 2.05975 R21 2.06157 0.00005 -0.00001 0.00001 0.00000 2.06157 R22 2.08198 0.00005 0.00009 0.00034 0.00043 2.08241 A1 2.10297 0.00009 0.00047 0.00067 0.00114 2.10411 A2 2.12249 -0.00016 -0.00052 -0.00159 -0.00211 2.12038 A3 2.05772 0.00007 0.00005 0.00093 0.00097 2.05870 A4 2.16183 0.00057 -0.00112 0.00206 0.00069 2.16252 A5 2.06212 0.00041 0.00187 0.00171 0.00334 2.06546 A6 2.05427 -0.00067 0.00060 -0.00242 -0.00206 2.05221 A7 1.99361 -0.00073 -0.00306 -0.00193 -0.00495 1.98866 A8 1.95467 -0.00025 -0.00257 0.00182 -0.00069 1.95398 A9 1.93336 0.00239 0.00537 -0.00217 0.00318 1.93653 A10 1.90247 0.00022 -0.00040 0.00123 0.00083 1.90329 A11 1.91972 -0.00014 -0.00021 -0.00069 -0.00091 1.91882 A12 1.95777 -0.00007 0.00054 0.00036 0.00090 1.95867 A13 1.89190 0.00001 0.00008 -0.00011 -0.00003 1.89187 A14 1.89431 -0.00004 -0.00005 0.00011 0.00006 1.89437 A15 1.89642 0.00002 0.00004 -0.00091 -0.00087 1.89555 A16 2.20308 0.00001 -0.00014 -0.00002 -0.00016 2.20292 A17 1.93052 0.00016 -0.00013 0.00080 0.00067 1.93118 A18 2.14950 -0.00017 0.00027 -0.00076 -0.00049 2.14901 A19 2.02487 -0.00015 0.00008 -0.00031 -0.00023 2.02464 A20 1.88016 -0.00007 0.00004 -0.00026 -0.00023 1.87994 A21 1.89682 -0.00003 -0.00005 -0.00061 -0.00066 1.89616 A22 1.89638 0.00004 -0.00008 0.00035 0.00027 1.89665 A23 1.95497 0.00004 0.00003 0.00009 0.00012 1.95509 A24 1.95572 0.00002 0.00003 0.00026 0.00029 1.95602 A25 1.87842 -0.00000 0.00002 0.00016 0.00018 1.87859 A26 1.91441 -0.00004 -0.00001 -0.00017 -0.00018 1.91424 A27 1.93819 0.00000 0.00000 -0.00003 -0.00003 1.93816 A28 1.93806 0.00004 -0.00001 0.00023 0.00022 1.93828 A29 1.88982 0.00001 0.00000 0.00001 0.00001 1.88983 A30 1.88991 0.00000 0.00000 -0.00003 -0.00002 1.88989 A31 1.89210 -0.00001 0.00002 -0.00002 -0.00001 1.89210 A32 1.91793 -0.00017 0.00003 -0.00147 -0.00144 1.91649 A33 1.90450 -0.00002 -0.00001 0.00045 0.00044 1.90494 A34 1.96583 0.00004 0.00003 0.00078 0.00081 1.96664 A35 1.88543 0.00010 0.00004 0.00064 0.00069 1.88612 A36 1.89733 0.00004 -0.00015 -0.00050 -0.00065 1.89668 A37 1.89098 0.00002 0.00006 0.00013 0.00019 1.89117 D1 3.12508 0.00164 0.00529 0.00398 0.00931 3.13439 D2 0.09306 -0.00173 -0.00415 -0.01075 -0.01494 0.07812 D3 -0.02014 0.00166 0.00529 0.00810 0.01344 -0.00670 D4 -3.05216 -0.00171 -0.00415 -0.00663 -0.01082 -3.06297 D5 0.01309 0.00001 -0.00008 0.00240 0.00232 0.01541 D6 -3.11409 -0.00003 -0.00012 0.00088 0.00077 -3.11332 D7 -3.12501 -0.00001 -0.00008 -0.00157 -0.00165 -3.12666 D8 0.03099 -0.00005 -0.00011 -0.00309 -0.00321 0.02778 D9 1.46608 -0.00572 0.00000 0.00000 -0.00000 1.46607 D10 -2.60133 -0.00324 0.00261 -0.00306 -0.00038 -2.60171 D11 -1.78463 -0.00230 0.00956 0.01491 0.02439 -1.76024 D12 0.43115 0.00018 0.01217 0.01185 0.02402 0.45517 D13 -2.97965 0.00050 -0.00207 -0.02479 -0.02688 -3.00653 D14 -0.90762 0.00056 -0.00235 -0.02459 -0.02696 -0.93458 D15 1.20519 0.00044 -0.00209 -0.02599 -0.02809 1.17710 D16 1.07679 -0.00061 -0.00077 -0.02383 -0.02458 1.05222 D17 -3.13436 -0.00055 -0.00105 -0.02363 -0.02465 3.12417 D18 -1.02156 -0.00067 -0.00079 -0.02502 -0.02578 -1.04734 D19 0.94325 -0.00036 0.00251 0.01569 0.01822 0.96147 D20 3.00758 -0.00036 0.00257 0.01587 0.01846 3.02604 D21 -1.17489 -0.00032 0.00266 0.01684 0.01952 -1.15537 D22 -3.09205 0.00042 0.00083 0.01277 0.01358 -3.07847 D23 -1.02773 0.00042 0.00089 0.01295 0.01383 -1.01390 D24 1.07299 0.00046 0.00098 0.01392 0.01489 1.08787 D25 3.12521 0.00003 0.00009 0.00223 0.00233 3.12753 D26 -0.00250 -0.00001 0.00007 0.00076 0.00083 -0.00168 D27 3.12944 0.00002 -0.00032 0.00133 0.00101 3.13045 D28 -1.03210 0.00001 -0.00029 0.00093 0.00064 -1.03145 D29 1.00714 0.00001 -0.00033 0.00097 0.00064 1.00777 D30 3.14103 -0.00002 0.00000 -0.00044 -0.00044 3.14060 D31 -1.05393 -0.00003 -0.00000 -0.00056 -0.00056 -1.05449 D32 1.05278 -0.00002 0.00001 -0.00044 -0.00043 1.05235 D33 1.05597 0.00003 0.00002 0.00043 0.00045 1.05642 D34 -3.13899 0.00003 0.00001 0.00031 0.00032 -3.13866 D35 -1.03228 0.00004 0.00003 0.00042 0.00045 -1.03183 D36 -1.05719 -0.00001 -0.00005 -0.00003 -0.00008 -1.05727 D37 1.03104 -0.00002 -0.00006 -0.00014 -0.00020 1.03083 D38 3.13775 -0.00001 -0.00005 -0.00003 -0.00008 3.13767 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.055626 0.001800 NO RMS Displacement 0.014602 0.001200 NO Predicted change in Energy=-2.551269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000231 -0.224563 -0.045320 2 6 0 0.168093 0.084790 1.244052 3 7 0 1.255227 -0.357649 2.023248 4 6 0 2.460137 0.472236 1.891212 5 1 0 3.286257 -0.013634 2.413147 6 1 0 2.728795 0.572413 0.840673 7 1 0 2.321301 1.478291 2.315712 8 6 0 -1.169972 0.271579 -0.787729 9 8 0 -2.047585 0.982414 -0.348831 10 8 0 -1.158206 -0.189614 -2.062029 11 6 0 -2.269658 0.214383 -2.892231 12 6 0 -2.060805 -0.386296 -4.265494 13 1 0 -2.886502 -0.100828 -4.921311 14 1 0 -1.130377 -0.030363 -4.711713 15 1 0 -2.024308 -1.476080 -4.215431 16 1 0 -3.195168 -0.133596 -2.429797 17 1 0 -2.304833 1.304912 -2.922591 18 1 0 0.712715 -0.843250 -0.575732 19 6 0 0.887572 -0.526452 3.429480 20 1 0 0.031226 -1.196010 3.509533 21 1 0 1.722612 -0.979573 3.965703 22 1 0 0.636569 0.427594 3.920519 23 1 0 -0.618574 0.649297 1.748239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336547 0.000000 3 N 2.423159 1.408815 0.000000 4 C 3.207307 2.412964 1.468996 0.000000 5 H 4.109320 3.331579 2.096533 1.091311 0.000000 6 H 2.977451 2.637742 2.105920 1.088965 1.768301 7 H 3.723111 2.779678 2.143065 1.100737 1.779458 8 C 1.471973 2.439967 3.765516 4.516046 5.494081 9 O 2.396344 2.872670 4.281483 5.059410 6.088555 10 O 2.326008 3.572749 4.747882 5.399867 6.309629 11 C 3.667420 4.802943 6.075687 6.731922 7.685520 12 C 4.699351 5.961963 7.109512 7.686418 8.563539 13 H 5.667788 6.883073 8.089918 8.679022 9.586700 14 H 4.805331 6.096755 7.152476 7.532796 8.382754 15 H 4.801550 6.086780 7.136340 7.822868 8.618520 16 H 3.988055 4.985617 6.299669 7.142872 8.091808 17 H 3.991403 4.996495 6.316602 6.824294 7.840213 18 H 1.082471 2.114116 2.699041 3.296938 4.030481 19 C 3.598992 2.380622 1.463268 2.415906 2.655109 20 H 3.685330 2.606068 2.100017 3.361788 3.632535 21 H 4.430004 3.310103 2.092455 2.637271 2.405921 22 H 4.069167 2.738697 2.144524 2.728641 3.080211 23 H 2.088876 1.091657 2.144924 3.087110 4.016128 6 7 8 9 10 6 H 0.000000 7 H 1.778315 0.000000 8 C 4.235868 4.824571 0.000000 9 O 4.939314 5.141289 1.211661 0.000000 10 O 4.910717 5.835537 1.355241 2.258250 0.000000 11 C 6.248783 7.056702 2.375186 2.666097 1.444913 12 C 7.066282 8.123535 3.649826 4.148951 2.389273 13 H 8.073740 9.054796 4.491287 4.773339 3.342212 14 H 6.788633 7.973382 3.935783 4.571841 2.654611 15 H 7.235503 8.382629 3.941237 4.582066 2.653727 16 H 6.803511 7.453152 2.638555 2.625423 2.070654 17 H 6.327410 6.990780 2.629319 2.606611 2.070973 18 H 2.841634 4.041974 2.198248 3.317196 2.477229 19 C 3.361476 2.704635 4.759747 5.016718 5.869867 20 H 4.186528 3.717734 4.697144 4.894278 5.785316 21 H 3.631373 3.020263 5.703292 6.056317 6.727310 22 H 3.726102 2.552978 5.045348 5.073447 6.276388 23 H 3.469072 3.106787 2.622564 2.559442 3.938669 11 12 13 14 15 11 C 0.000000 12 C 1.513369 0.000000 13 H 2.144066 1.092412 0.000000 14 H 2.160643 1.091557 1.769992 0.000000 15 H 2.160722 1.091544 1.770018 1.770736 0.000000 16 H 1.091560 2.172653 2.510775 3.079149 2.522235 17 H 1.091518 2.173275 2.511837 2.522552 3.079618 18 H 3.921645 4.638487 5.691187 4.600447 4.597736 19 C 7.104996 8.241674 9.173903 8.402216 8.235624 20 H 6.947363 8.092174 8.988420 8.384327 7.998671 21 H 8.024650 9.078481 10.049633 9.183577 9.012041 22 H 7.409803 8.657312 9.532535 8.823109 8.769147 23 H 4.944612 6.270364 7.084425 6.515739 6.485266 16 17 18 19 20 16 H 0.000000 17 H 1.762057 0.000000 18 H 4.383231 4.384968 0.000000 19 C 7.152218 7.341263 4.021524 0.000000 20 H 6.842074 7.285877 4.156713 1.089975 0.000000 21 H 8.111883 8.299865 4.654364 1.090938 1.765141 22 H 7.437988 7.499979 4.673020 1.101964 1.780854 23 H 4.970688 5.008987 3.066083 2.545080 2.632405 21 22 23 21 H 0.000000 22 H 1.778102 0.000000 23 H 3.612688 2.518599 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9443558 0.4644822 0.4398382 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.9455477801 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.20D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000396 -0.002272 0.000650 Rot= 1.000000 -0.000077 -0.000006 0.000290 Ang= -0.03 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 Symmetry not 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) = -479.908104582 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002533228 0.004187498 -0.001320579 2 6 -0.003347832 -0.007582973 0.000459939 3 7 -0.000630717 0.005771535 0.003977939 4 6 0.001312203 -0.002425125 -0.003334652 5 1 0.000009051 0.000003806 0.000007932 6 1 -0.000022447 0.000035087 0.000022955 7 1 0.000021015 -0.000023596 0.000048066 8 6 0.000036930 0.000000183 0.000026380 9 8 -0.000016555 -0.000000007 0.000046692 10 8 0.000083609 0.000011872 -0.000027204 11 6 -0.000048661 -0.000029742 0.000040665 12 6 0.000025300 -0.000001841 0.000012756 13 1 0.000000555 0.000004626 0.000010329 14 1 0.000002828 -0.000002310 -0.000006254 15 1 -0.000000931 0.000004370 0.000002822 16 1 -0.000004243 0.000011075 0.000003569 17 1 0.000022040 -0.000006215 0.000002327 18 1 0.000018064 0.000003173 -0.000012936 19 6 -0.000027422 -0.000050840 -0.000025438 20 1 -0.000009999 0.000022465 0.000016388 21 1 0.000008678 0.000003524 -0.000017614 22 1 0.000005274 0.000016592 0.000002799 23 1 0.000030031 0.000046843 0.000063117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582973 RMS 0.001536562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005127057 RMS 0.000754963 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 8 out of 31 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 1 2 3 DE= -2.44D-05 DEPred=-2.55D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 1.4042D+00 2.6235D-01 Trust test= 9.57D-01 RLast= 8.74D-02 DXMaxT set to 8.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00296 0.00576 0.00793 0.01198 Eigenvalues --- 0.01502 0.01826 0.02051 0.02180 0.02537 Eigenvalues --- 0.05357 0.05655 0.05731 0.05816 0.07104 Eigenvalues --- 0.07276 0.07520 0.07550 0.07761 0.11253 Eigenvalues --- 0.12218 0.13631 0.14900 0.15273 0.15860 Eigenvalues --- 0.16000 0.16003 0.16099 0.16456 0.16508 Eigenvalues --- 0.16922 0.17442 0.18728 0.20721 0.21734 Eigenvalues --- 0.22155 0.23443 0.24992 0.25153 0.27369 Eigenvalues --- 0.30939 0.33689 0.34192 0.34268 0.34434 Eigenvalues --- 0.34484 0.34546 0.34605 0.34615 0.34631 Eigenvalues --- 0.34736 0.35077 0.35213 0.35477 0.36091 Eigenvalues --- 0.38334 0.39670 0.40525 0.49494 0.53632 Eigenvalues --- 0.56637 0.961351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.99115872D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75689 0.24311 Iteration 1 RMS(Cart)= 0.00386955 RMS(Int)= 0.00002020 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52571 -0.00012 -0.00018 -0.00008 -0.00026 2.52545 R2 2.78163 -0.00014 -0.00009 -0.00017 -0.00026 2.78136 R3 2.04557 0.00002 -0.00003 0.00009 0.00006 2.04563 R4 2.66228 -0.00015 -0.00026 -0.00002 -0.00028 2.66200 R5 2.06293 0.00003 -0.00002 0.00016 0.00015 2.06308 R6 2.77600 0.00001 0.00035 -0.00048 -0.00013 2.77587 R7 2.76518 -0.00002 0.00039 -0.00069 -0.00030 2.76487 R8 2.06228 0.00001 0.00001 0.00014 0.00016 2.06244 R9 2.05785 -0.00002 -0.00010 -0.00007 -0.00017 2.05768 R10 2.08009 -0.00001 -0.00008 0.00016 0.00008 2.08017 R11 2.28971 0.00003 0.00001 0.00001 0.00002 2.28973 R12 2.56103 -0.00003 0.00003 -0.00014 -0.00011 2.56092 R13 2.73049 -0.00004 -0.00000 -0.00010 -0.00010 2.73039 R14 2.85985 -0.00002 0.00001 -0.00008 -0.00007 2.85978 R15 2.06275 0.00000 0.00002 -0.00003 -0.00001 2.06274 R16 2.06267 -0.00001 -0.00002 0.00002 -0.00000 2.06267 R17 2.06436 -0.00001 0.00001 -0.00003 -0.00003 2.06433 R18 2.06274 0.00000 0.00000 0.00001 0.00002 2.06276 R19 2.06272 -0.00000 -0.00001 0.00001 -0.00000 2.06271 R20 2.05975 -0.00000 -0.00006 0.00006 0.00000 2.05976 R21 2.06157 -0.00000 -0.00000 0.00003 0.00003 2.06161 R22 2.08241 0.00001 -0.00011 0.00017 0.00007 2.08248 A1 2.10411 -0.00006 -0.00028 0.00001 -0.00027 2.10384 A2 2.12038 0.00003 0.00051 -0.00038 0.00013 2.12051 A3 2.05870 0.00003 -0.00024 0.00038 0.00014 2.05884 A4 2.16252 0.00019 -0.00017 0.00072 0.00058 2.16309 A5 2.06546 0.00019 -0.00081 0.00105 0.00026 2.06572 A6 2.05221 -0.00019 0.00050 -0.00129 -0.00077 2.05143 A7 1.98866 -0.00038 0.00120 -0.00058 0.00063 1.98929 A8 1.95398 -0.00032 0.00017 0.00034 0.00050 1.95448 A9 1.93653 0.00203 -0.00077 0.00095 0.00018 1.93671 A10 1.90329 0.00000 -0.00020 0.00085 0.00065 1.90394 A11 1.91882 0.00002 0.00022 -0.00031 -0.00009 1.91873 A12 1.95867 -0.00001 -0.00022 -0.00021 -0.00043 1.95824 A13 1.89187 0.00001 0.00001 0.00049 0.00050 1.89237 A14 1.89437 -0.00003 -0.00001 -0.00055 -0.00056 1.89381 A15 1.89555 0.00000 0.00021 -0.00026 -0.00005 1.89550 A16 2.20292 -0.00001 0.00004 -0.00002 0.00002 2.20294 A17 1.93118 -0.00006 -0.00016 -0.00010 -0.00027 1.93092 A18 2.14901 0.00007 0.00012 0.00012 0.00024 2.14925 A19 2.02464 -0.00007 0.00006 -0.00044 -0.00039 2.02426 A20 1.87994 -0.00003 0.00005 -0.00030 -0.00025 1.87969 A21 1.89616 0.00002 0.00016 -0.00006 0.00010 1.89626 A22 1.89665 -0.00000 -0.00006 -0.00017 -0.00023 1.89641 A23 1.95509 0.00001 -0.00003 0.00027 0.00024 1.95533 A24 1.95602 0.00001 -0.00007 0.00009 0.00002 1.95604 A25 1.87859 -0.00000 -0.00004 0.00015 0.00011 1.87870 A26 1.91424 -0.00002 0.00004 -0.00020 -0.00015 1.91408 A27 1.93816 0.00001 0.00001 0.00009 0.00010 1.93826 A28 1.93828 -0.00000 -0.00005 0.00006 0.00000 1.93829 A29 1.88983 0.00000 -0.00000 0.00002 0.00001 1.88985 A30 1.88989 0.00001 0.00001 0.00002 0.00002 1.88991 A31 1.89210 -0.00000 0.00000 0.00001 0.00001 1.89211 A32 1.91649 0.00004 0.00035 -0.00001 0.00034 1.91683 A33 1.90494 -0.00003 -0.00011 -0.00004 -0.00014 1.90480 A34 1.96664 -0.00001 -0.00020 -0.00009 -0.00029 1.96636 A35 1.88612 0.00001 -0.00017 0.00040 0.00024 1.88636 A36 1.89668 -0.00001 0.00016 -0.00024 -0.00008 1.89660 A37 1.89117 0.00001 -0.00005 -0.00000 -0.00005 1.89112 D1 3.13439 0.00134 -0.00226 0.00241 0.00014 3.13453 D2 0.07812 -0.00135 0.00363 -0.00439 -0.00075 0.07737 D3 -0.00670 0.00132 -0.00327 0.00277 -0.00050 -0.00720 D4 -3.06297 -0.00137 0.00263 -0.00403 -0.00139 -3.06436 D5 0.01541 -0.00003 -0.00056 -0.00142 -0.00199 0.01343 D6 -3.11332 -0.00002 -0.00019 -0.00174 -0.00193 -3.11525 D7 -3.12666 -0.00002 0.00040 -0.00177 -0.00137 -3.12803 D8 0.02778 -0.00000 0.00078 -0.00209 -0.00131 0.02647 D9 1.46607 -0.00513 0.00000 0.00000 -0.00000 1.46607 D10 -2.60171 -0.00292 0.00009 0.00111 0.00120 -2.60050 D11 -1.76024 -0.00244 -0.00593 0.00685 0.00093 -1.75931 D12 0.45517 -0.00023 -0.00584 0.00797 0.00213 0.45730 D13 -3.00653 0.00050 0.00654 0.00501 0.01154 -2.99499 D14 -0.93458 0.00053 0.00656 0.00594 0.01249 -0.92209 D15 1.17710 0.00054 0.00683 0.00525 0.01208 1.18918 D16 1.05222 -0.00049 0.00597 0.00421 0.01018 1.06240 D17 3.12417 -0.00046 0.00599 0.00514 0.01113 3.13530 D18 -1.04734 -0.00045 0.00627 0.00445 0.01072 -1.03662 D19 0.96147 -0.00046 -0.00443 0.00198 -0.00244 0.95902 D20 3.02604 -0.00045 -0.00449 0.00244 -0.00204 3.02400 D21 -1.15537 -0.00046 -0.00475 0.00236 -0.00239 -1.15776 D22 -3.07847 0.00043 -0.00330 0.00226 -0.00104 -3.07952 D23 -1.01390 0.00045 -0.00336 0.00272 -0.00064 -1.01455 D24 1.08787 0.00043 -0.00362 0.00263 -0.00099 1.08689 D25 3.12753 -0.00002 -0.00057 -0.00002 -0.00058 3.12695 D26 -0.00168 -0.00001 -0.00020 -0.00032 -0.00052 -0.00220 D27 3.13045 0.00000 -0.00025 0.00155 0.00130 3.13175 D28 -1.03145 0.00001 -0.00016 0.00166 0.00150 -1.02995 D29 1.00777 0.00001 -0.00015 0.00172 0.00156 1.00934 D30 3.14060 0.00001 0.00011 0.00015 0.00026 3.14085 D31 -1.05449 0.00001 0.00014 0.00010 0.00024 -1.05425 D32 1.05235 0.00001 0.00011 0.00022 0.00032 1.05267 D33 1.05642 0.00000 -0.00011 0.00026 0.00015 1.05657 D34 -3.13866 0.00000 -0.00008 0.00021 0.00013 -3.13853 D35 -1.03183 0.00000 -0.00011 0.00033 0.00022 -1.03161 D36 -1.05727 -0.00001 0.00002 -0.00020 -0.00018 -1.05745 D37 1.03083 -0.00001 0.00005 -0.00025 -0.00020 1.03063 D38 3.13767 -0.00001 0.00002 -0.00013 -0.00011 3.13756 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.019303 0.001800 NO RMS Displacement 0.003870 0.001200 NO Predicted change in Energy=-1.468446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000075 -0.225366 -0.045520 2 6 0 0.168060 0.084958 1.243441 3 7 0 1.254747 -0.356762 2.023403 4 6 0 2.460237 0.472169 1.891428 5 1 0 3.289040 -0.019027 2.404217 6 1 0 2.722291 0.581610 0.840237 7 1 0 2.325343 1.474532 2.325927 8 6 0 -1.170146 0.270842 -0.787817 9 8 0 -2.048253 0.980891 -0.348610 10 8 0 -1.157472 -0.189443 -2.062374 11 6 0 -2.269250 0.214227 -2.892210 12 6 0 -2.060436 -0.386717 -4.265322 13 1 0 -2.886228 -0.101327 -4.921032 14 1 0 -1.130059 -0.030891 -4.711752 15 1 0 -2.023970 -1.476490 -4.215047 16 1 0 -3.194600 -0.133653 -2.429397 17 1 0 -2.304283 1.304753 -2.922749 18 1 0 0.712305 -0.844358 -0.575781 19 6 0 0.886915 -0.525669 3.429410 20 1 0 0.029392 -1.193715 3.509511 21 1 0 1.721428 -0.980203 3.965292 22 1 0 0.637628 0.428729 3.920721 23 1 0 -0.617867 0.650910 1.747329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336410 0.000000 3 N 2.423280 1.408668 0.000000 4 C 3.208030 2.413275 1.468929 0.000000 5 H 4.106344 3.331475 2.097005 1.091394 0.000000 6 H 2.974399 2.633122 2.105732 1.088876 1.768615 7 H 3.731084 2.785060 2.142740 1.100780 1.779202 8 C 1.471833 2.439541 3.765230 4.516478 5.491579 9 O 2.396237 2.872171 4.280838 5.059946 6.088069 10 O 2.325630 3.572218 4.747670 5.399823 6.304834 11 C 3.666884 4.802166 6.075182 6.731848 7.681219 12 C 4.698707 5.961136 7.109107 7.686334 8.557735 13 H 5.667087 6.882158 8.089382 8.678893 9.581230 14 H 4.805039 6.096135 7.152329 7.532946 8.376490 15 H 4.800668 6.085902 7.135968 7.822686 8.612022 16 H 3.987013 4.984477 6.298722 7.142390 8.087926 17 H 3.991125 4.995750 6.315991 6.824232 7.836722 18 H 1.082503 2.114095 2.699583 3.297822 4.025062 19 C 3.598899 2.380772 1.463108 2.415867 2.660434 20 H 3.684673 2.605630 2.100120 3.361900 3.636877 21 H 4.429443 3.309984 2.092224 2.637449 2.412099 22 H 4.070083 2.739799 2.144213 2.727971 3.087111 23 H 2.088979 1.091736 2.144366 3.086655 4.017989 6 7 8 9 10 6 H 0.000000 7 H 1.778244 0.000000 8 C 4.230627 4.833500 0.000000 9 O 4.932634 5.150260 1.211670 0.000000 10 O 4.906346 5.844313 1.355181 2.258353 0.000000 11 C 6.243526 7.065947 2.374806 2.665805 1.444863 12 C 7.062497 8.132888 3.649389 4.148630 2.388984 13 H 8.069331 9.064337 4.490758 4.772886 3.341899 14 H 6.785303 7.983422 3.935723 4.572066 2.654260 15 H 7.233164 8.391031 3.940569 4.581336 2.653547 16 H 6.797919 7.461175 2.637577 2.624117 2.070679 17 H 6.320557 7.000775 2.629291 2.607034 2.070759 18 H 2.842276 4.049574 2.198238 3.317201 2.476880 19 C 3.361322 2.699547 4.759300 5.015812 5.869604 20 H 4.186706 3.713732 4.695833 4.891893 5.784730 21 H 3.634137 3.012965 5.702487 6.055257 6.726523 22 H 3.722711 2.546656 5.046118 5.074055 6.277097 23 H 3.461831 3.110565 2.622295 2.558877 3.938426 11 12 13 14 15 11 C 0.000000 12 C 1.513331 0.000000 13 H 2.143911 1.092398 0.000000 14 H 2.160688 1.091565 1.769997 0.000000 15 H 2.160690 1.091542 1.770021 1.770749 0.000000 16 H 1.091554 2.172784 2.510853 3.079291 2.522326 17 H 1.091517 2.173255 2.511744 2.522555 3.079598 18 H 3.921239 4.637913 5.690583 4.600249 4.596852 19 C 7.104344 8.241061 9.173143 8.401875 8.234988 20 H 6.946084 8.091147 8.987113 8.383654 7.997815 21 H 8.023559 9.077319 10.048366 9.182770 9.010674 22 H 7.410262 8.657702 9.532844 8.823580 8.769532 23 H 4.943994 6.269740 7.083668 6.515130 6.484819 16 17 18 19 20 16 H 0.000000 17 H 1.762122 0.000000 18 H 4.382339 4.384830 0.000000 19 C 7.151088 7.340580 4.021642 0.000000 20 H 6.840211 7.284391 4.156685 1.089976 0.000000 21 H 8.110242 8.298944 4.653829 1.090955 1.765307 22 H 7.438161 7.500356 4.673848 1.102001 1.780834 23 H 4.969923 5.008107 3.066272 2.545212 2.631895 21 22 23 21 H 0.000000 22 H 1.778116 0.000000 23 H 3.612782 2.519775 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9448099 0.4645547 0.4398735 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.9716981349 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.18D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000101 -0.000117 -0.000026 Rot= 1.000000 -0.000014 0.000030 -0.000100 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) = -479.908105595 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002613626 0.004162839 -0.001362962 2 6 -0.003394166 -0.007367512 0.000762527 3 7 -0.000530347 0.005650740 0.003819687 4 6 0.001306051 -0.002402263 -0.003208681 5 1 -0.000021189 -0.000006370 -0.000005940 6 1 0.000029367 -0.000012599 0.000004063 7 1 -0.000005690 0.000001579 -0.000011752 8 6 0.000070520 -0.000009515 0.000049126 9 8 -0.000018865 -0.000006337 -0.000000999 10 8 -0.000007904 0.000022962 -0.000005162 11 6 0.000010745 -0.000019435 -0.000009508 12 6 -0.000020066 0.000004643 -0.000014904 13 1 -0.000001119 -0.000003261 -0.000012723 14 1 -0.000002958 0.000000582 0.000004678 15 1 -0.000001078 0.000003625 0.000002708 16 1 -0.000002274 0.000007021 -0.000007588 17 1 -0.000006493 -0.000002864 -0.000010738 18 1 -0.000006637 -0.000000634 0.000002539 19 6 -0.000011871 -0.000001744 0.000001009 20 1 0.000017638 0.000002775 0.000003271 21 1 -0.000003298 -0.000000922 0.000000478 22 1 0.000006861 0.000003459 0.000009193 23 1 -0.000020852 -0.000026767 -0.000008324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367512 RMS 0.001508374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114313 RMS 0.000752394 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 8 out of 31 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 1 2 3 4 DE= -1.01D-06 DEPred=-1.47D-06 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.4042D+00 8.6356D-02 Trust test= 6.90D-01 RLast= 2.88D-02 DXMaxT set to 8.35D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00358 0.00576 0.00760 0.01191 Eigenvalues --- 0.01596 0.01830 0.02097 0.02182 0.02517 Eigenvalues --- 0.05356 0.05655 0.05749 0.05817 0.07127 Eigenvalues --- 0.07277 0.07518 0.07540 0.07760 0.11260 Eigenvalues --- 0.12218 0.13630 0.14943 0.15278 0.15856 Eigenvalues --- 0.16000 0.16003 0.16131 0.16416 0.16518 Eigenvalues --- 0.16919 0.17471 0.18643 0.20110 0.21662 Eigenvalues --- 0.22169 0.23240 0.25081 0.25147 0.27617 Eigenvalues --- 0.30948 0.33564 0.34089 0.34236 0.34419 Eigenvalues --- 0.34459 0.34549 0.34604 0.34614 0.34632 Eigenvalues --- 0.34662 0.35106 0.35205 0.35456 0.36095 Eigenvalues --- 0.38290 0.39660 0.40589 0.49630 0.53648 Eigenvalues --- 0.56337 0.961191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.79641113D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66029 0.30343 0.03628 Iteration 1 RMS(Cart)= 0.00138804 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52545 0.00002 0.00006 -0.00004 0.00002 2.52547 R2 2.78136 -0.00002 0.00008 -0.00012 -0.00004 2.78132 R3 2.04563 -0.00001 -0.00002 0.00001 -0.00001 2.04562 R4 2.66200 -0.00007 0.00006 -0.00018 -0.00012 2.66187 R5 2.06308 -0.00000 -0.00005 0.00004 -0.00002 2.06306 R6 2.77587 -0.00000 0.00010 -0.00004 0.00006 2.77593 R7 2.76487 0.00001 0.00016 -0.00006 0.00010 2.76497 R8 2.06244 -0.00002 -0.00005 -0.00001 -0.00006 2.06237 R9 2.05768 0.00000 0.00004 -0.00001 0.00003 2.05771 R10 2.08017 -0.00000 -0.00004 0.00001 -0.00003 2.08014 R11 2.28973 0.00001 -0.00000 0.00001 0.00001 2.28973 R12 2.56092 0.00005 0.00004 0.00002 0.00006 2.56098 R13 2.73039 0.00004 0.00003 0.00004 0.00008 2.73047 R14 2.85978 0.00001 0.00003 0.00001 0.00003 2.85981 R15 2.06274 -0.00000 0.00001 -0.00001 -0.00001 2.06273 R16 2.06267 -0.00000 -0.00000 -0.00000 -0.00001 2.06266 R17 2.06433 0.00001 0.00001 0.00001 0.00002 2.06435 R18 2.06276 -0.00000 -0.00000 -0.00000 -0.00001 2.06275 R19 2.06271 -0.00000 -0.00000 -0.00001 -0.00001 2.06271 R20 2.05976 -0.00002 -0.00001 -0.00003 -0.00003 2.05972 R21 2.06161 -0.00000 -0.00001 0.00000 -0.00001 2.06160 R22 2.08248 0.00001 -0.00004 0.00004 0.00000 2.08248 A1 2.10384 0.00001 0.00005 -0.00006 -0.00001 2.10383 A2 2.12051 -0.00000 0.00003 0.00002 0.00005 2.12055 A3 2.05884 -0.00000 -0.00008 0.00005 -0.00003 2.05880 A4 2.16309 0.00009 -0.00022 0.00038 0.00016 2.16326 A5 2.06572 0.00015 -0.00021 0.00005 -0.00016 2.06556 A6 2.05143 -0.00006 0.00034 -0.00041 -0.00007 2.05136 A7 1.98929 -0.00036 -0.00003 -0.00014 -0.00018 1.98911 A8 1.95448 -0.00034 -0.00015 0.00019 0.00004 1.95452 A9 1.93671 0.00202 -0.00018 -0.00001 -0.00019 1.93652 A10 1.90394 -0.00003 -0.00025 -0.00010 -0.00035 1.90359 A11 1.91873 0.00003 0.00006 0.00014 0.00020 1.91893 A12 1.95824 0.00000 0.00011 -0.00002 0.00010 1.95834 A13 1.89237 -0.00001 -0.00017 0.00002 -0.00015 1.89222 A14 1.89381 0.00001 0.00019 -0.00009 0.00010 1.89391 A15 1.89550 -0.00000 0.00005 0.00004 0.00009 1.89559 A16 2.20294 -0.00000 -0.00000 -0.00001 -0.00001 2.20293 A17 1.93092 0.00002 0.00007 -0.00001 0.00006 1.93097 A18 2.14925 -0.00002 -0.00007 0.00002 -0.00005 2.14920 A19 2.02426 0.00006 0.00014 0.00004 0.00018 2.02443 A20 1.87969 0.00003 0.00009 0.00002 0.00012 1.87981 A21 1.89626 -0.00000 -0.00001 0.00005 0.00004 1.89631 A22 1.89641 -0.00000 0.00007 -0.00003 0.00004 1.89645 A23 1.95533 -0.00001 -0.00009 0.00003 -0.00006 1.95527 A24 1.95604 -0.00001 -0.00002 -0.00007 -0.00008 1.95595 A25 1.87870 0.00000 -0.00004 -0.00001 -0.00005 1.87866 A26 1.91408 0.00002 0.00006 0.00003 0.00009 1.91417 A27 1.93826 -0.00001 -0.00003 -0.00000 -0.00004 1.93822 A28 1.93829 -0.00001 -0.00001 -0.00003 -0.00004 1.93825 A29 1.88985 -0.00000 -0.00000 -0.00000 -0.00001 1.88984 A30 1.88991 -0.00000 -0.00001 0.00000 -0.00001 1.88991 A31 1.89211 0.00000 -0.00000 0.00000 -0.00000 1.89211 A32 1.91683 0.00001 -0.00006 0.00009 0.00003 1.91685 A33 1.90480 -0.00000 0.00003 -0.00005 -0.00001 1.90478 A34 1.96636 0.00001 0.00007 -0.00003 0.00003 1.96639 A35 1.88636 -0.00001 -0.00011 0.00006 -0.00004 1.88631 A36 1.89660 0.00000 0.00005 -0.00004 0.00001 1.89661 A37 1.89112 -0.00001 0.00001 -0.00003 -0.00002 1.89110 D1 3.13453 0.00133 -0.00039 -0.00008 -0.00047 3.13406 D2 0.07737 -0.00133 0.00080 -0.00033 0.00047 0.07784 D3 -0.00720 0.00133 -0.00032 -0.00041 -0.00073 -0.00793 D4 -3.06436 -0.00133 0.00086 -0.00066 0.00020 -3.06416 D5 0.01343 -0.00001 0.00059 -0.00149 -0.00090 0.01252 D6 -3.11525 -0.00000 0.00063 -0.00142 -0.00080 -3.11605 D7 -3.12803 -0.00001 0.00053 -0.00117 -0.00065 -3.12868 D8 0.02647 -0.00000 0.00056 -0.00110 -0.00054 0.02593 D9 1.46607 -0.00511 0.00000 0.00000 0.00000 1.46608 D10 -2.60050 -0.00292 -0.00040 0.00002 -0.00037 -2.60088 D11 -1.75931 -0.00247 -0.00120 0.00027 -0.00093 -1.76024 D12 0.45730 -0.00028 -0.00160 0.00029 -0.00131 0.45599 D13 -2.99499 0.00047 -0.00295 -0.00037 -0.00331 -2.99831 D14 -0.92209 0.00046 -0.00327 -0.00032 -0.00358 -0.92567 D15 1.18918 0.00048 -0.00308 -0.00018 -0.00326 1.18591 D16 1.06240 -0.00049 -0.00257 -0.00049 -0.00306 1.05934 D17 3.13530 -0.00050 -0.00289 -0.00044 -0.00333 3.13197 D18 -1.03662 -0.00049 -0.00271 -0.00031 -0.00301 -1.03963 D19 0.95902 -0.00045 0.00017 -0.00075 -0.00058 0.95844 D20 3.02400 -0.00045 0.00002 -0.00065 -0.00062 3.02337 D21 -1.15776 -0.00046 0.00010 -0.00074 -0.00063 -1.15839 D22 -3.07952 0.00046 -0.00014 -0.00080 -0.00094 -3.08046 D23 -1.01455 0.00045 -0.00028 -0.00070 -0.00098 -1.01553 D24 1.08689 0.00044 -0.00020 -0.00079 -0.00099 1.08589 D25 3.12695 -0.00001 0.00011 -0.00037 -0.00025 3.12670 D26 -0.00220 0.00000 0.00015 -0.00030 -0.00015 -0.00235 D27 3.13175 0.00001 -0.00048 0.00096 0.00048 3.13223 D28 -1.02995 0.00001 -0.00053 0.00104 0.00050 -1.02945 D29 1.00934 0.00001 -0.00055 0.00104 0.00049 1.00983 D30 3.14085 0.00000 -0.00007 0.00011 0.00003 3.14089 D31 -1.05425 0.00000 -0.00006 0.00012 0.00006 -1.05419 D32 1.05267 -0.00000 -0.00009 0.00010 0.00001 1.05268 D33 1.05657 -0.00001 -0.00007 0.00001 -0.00006 1.05651 D34 -3.13853 -0.00000 -0.00006 0.00002 -0.00003 -3.13857 D35 -1.03161 -0.00001 -0.00009 0.00000 -0.00009 -1.03170 D36 -1.05745 0.00001 0.00006 0.00004 0.00010 -1.05734 D37 1.03063 0.00001 0.00008 0.00006 0.00013 1.03076 D38 3.13756 0.00001 0.00004 0.00004 0.00008 3.13763 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006224 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-2.054926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000003 -0.225525 -0.045558 2 6 0 0.168281 0.084778 1.243401 3 7 0 1.254805 -0.357006 2.023436 4 6 0 2.460325 0.471911 1.891293 5 1 0 3.288069 -0.017845 2.407087 6 1 0 2.724611 0.578316 0.840333 7 1 0 2.324467 1.475468 2.322683 8 6 0 -1.170328 0.270417 -0.787592 9 8 0 -2.048992 0.979497 -0.347922 10 8 0 -1.157315 -0.188950 -2.062510 11 6 0 -2.269426 0.214215 -2.892216 12 6 0 -2.060426 -0.386166 -4.265564 13 1 0 -2.886434 -0.101104 -4.921159 14 1 0 -1.130299 -0.029642 -4.711950 15 1 0 -2.023285 -1.475927 -4.215603 16 1 0 -3.194551 -0.134351 -2.429477 17 1 0 -2.305202 1.304721 -2.922501 18 1 0 0.712537 -0.844094 -0.576084 19 6 0 0.887033 -0.525274 3.429588 20 1 0 0.028935 -1.192514 3.510004 21 1 0 1.721208 -0.980479 3.965417 22 1 0 0.638730 0.429446 3.920774 23 1 0 -0.617992 0.650110 1.747427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336422 0.000000 3 N 2.423339 1.408603 0.000000 4 C 3.207962 2.413110 1.468959 0.000000 5 H 4.107313 3.331332 2.096754 1.091359 0.000000 6 H 2.975649 2.634552 2.105918 1.088892 1.768506 7 H 3.728955 2.783524 2.142822 1.100764 1.779224 8 C 1.471812 2.439522 3.765210 4.516488 5.492392 9 O 2.396217 2.872130 4.280731 5.060204 6.088431 10 O 2.325683 3.572279 4.747791 5.399686 6.306188 11 C 3.667030 4.802343 6.075371 6.731932 7.682592 12 C 4.698893 5.961344 7.109369 7.686376 8.559576 13 H 5.667313 6.882415 8.089669 8.679036 9.583037 14 H 4.805325 6.096360 7.152714 7.533057 8.378711 15 H 4.800671 6.086007 7.136068 7.822468 8.613739 16 H 3.987043 4.984645 6.298792 7.142424 8.088899 17 H 3.991540 4.996110 6.316429 6.824692 7.838263 18 H 1.082497 2.114129 2.699780 3.297662 4.026830 19 C 3.599073 2.380795 1.463159 2.415776 2.658565 20 H 3.684824 2.605453 2.100171 3.361873 3.635688 21 H 4.429497 3.309943 2.092257 2.637749 2.410417 22 H 4.070474 2.740154 2.144283 2.727417 3.083880 23 H 2.088885 1.091727 2.144256 3.086824 4.017291 6 7 8 9 10 6 H 0.000000 7 H 1.778302 0.000000 8 C 4.232669 4.831102 0.000000 9 O 4.935603 5.148326 1.211674 0.000000 10 O 4.907600 5.841490 1.355213 2.258355 0.000000 11 C 6.245389 7.063270 2.374999 2.666024 1.444903 12 C 7.063780 8.130066 3.649612 4.148866 2.389132 13 H 8.070949 9.061584 4.491038 4.773207 3.342072 14 H 6.786588 7.980402 3.936016 4.572428 2.654363 15 H 7.233596 8.388257 3.940623 4.581345 2.653681 16 H 6.799707 7.458827 2.637632 2.624088 2.070743 17 H 6.323416 6.998210 2.629746 2.607656 2.070817 18 H 2.842169 4.047410 2.198193 3.317165 2.476898 19 C 3.361376 2.700819 4.759250 5.015392 5.869890 20 H 4.186843 3.714475 4.695500 4.890706 5.785088 21 H 3.633567 3.015654 5.702351 6.054817 6.726686 22 H 3.723195 2.547502 5.046453 5.074265 6.277569 23 H 3.464241 3.109694 2.622129 2.558661 3.938338 11 12 13 14 15 11 C 0.000000 12 C 1.513348 0.000000 13 H 2.143999 1.092407 0.000000 14 H 2.160672 1.091561 1.769995 0.000000 15 H 2.160675 1.091538 1.770020 1.770741 0.000000 16 H 1.091550 2.172755 2.510880 3.079250 2.522288 17 H 1.091513 2.173208 2.511734 2.522509 3.079544 18 H 3.921299 4.638026 5.690721 4.600518 4.596742 19 C 7.104596 8.241495 9.173546 8.402376 8.235450 20 H 6.946205 8.091668 8.987494 8.384308 7.998558 21 H 8.023689 9.077610 10.048626 9.183239 9.010870 22 H 7.410838 8.658336 9.533521 8.824066 8.770256 23 H 4.944040 6.269812 7.083797 6.515218 6.484798 16 17 18 19 20 16 H 0.000000 17 H 1.762085 0.000000 18 H 4.382253 4.385183 0.000000 19 C 7.151279 7.340864 4.022127 0.000000 20 H 6.840176 7.284332 4.157502 1.089958 0.000000 21 H 8.110196 8.299248 4.654164 1.090950 1.765261 22 H 7.438924 7.500883 4.674300 1.102002 1.780825 23 H 4.969966 5.008335 3.066212 2.544856 2.630675 21 22 23 21 H 0.000000 22 H 1.778101 0.000000 23 H 3.612500 2.520214 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9450506 0.4645517 0.4398346 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.9654995829 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.18D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000051 -0.000100 0.000068 Rot= 1.000000 -0.000074 -0.000009 -0.000106 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) = -479.908105815 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002648748 0.004185304 -0.001377645 2 6 -0.003491384 -0.007438023 0.000761560 3 7 -0.000480316 0.005691893 0.003849905 4 6 0.001322843 -0.002438300 -0.003217793 5 1 0.000005131 0.000001342 -0.000003883 6 1 0.000003362 -0.000002386 0.000003029 7 1 -0.000003308 -0.000002665 -0.000001173 8 6 0.000028072 -0.000000931 0.000022012 9 8 -0.000013340 -0.000002130 -0.000002305 10 8 -0.000004119 0.000008027 -0.000021138 11 6 0.000001209 -0.000006251 0.000007767 12 6 -0.000000587 -0.000001593 -0.000000209 13 1 0.000000293 0.000000359 0.000000319 14 1 -0.000000291 -0.000000297 0.000000309 15 1 -0.000000234 -0.000000257 -0.000000269 16 1 0.000001467 0.000002851 0.000001462 17 1 0.000000563 0.000002013 -0.000003227 18 1 -0.000003443 -0.000006263 0.000001745 19 6 -0.000015566 0.000010407 -0.000006798 20 1 0.000008021 -0.000002083 -0.000002929 21 1 0.000000466 -0.000000454 -0.000002677 22 1 0.000002095 0.000000743 0.000004038 23 1 -0.000009683 -0.000001306 -0.000012098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438023 RMS 0.001522902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005137762 RMS 0.000755674 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 8 out of 31 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 1 2 3 4 5 DE= -2.19D-07 DEPred=-2.05D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.67D-03 DXMaxT set to 8.35D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00261 0.00355 0.00575 0.00662 0.01193 Eigenvalues --- 0.01600 0.01829 0.02076 0.02181 0.02554 Eigenvalues --- 0.05357 0.05655 0.05751 0.05817 0.07090 Eigenvalues --- 0.07268 0.07525 0.07565 0.07768 0.11256 Eigenvalues --- 0.12222 0.13631 0.14840 0.15138 0.15856 Eigenvalues --- 0.16000 0.16003 0.16135 0.16465 0.16588 Eigenvalues --- 0.16980 0.17518 0.18820 0.20032 0.21791 Eigenvalues --- 0.22183 0.23010 0.24971 0.25138 0.27705 Eigenvalues --- 0.30924 0.33433 0.33994 0.34231 0.34410 Eigenvalues --- 0.34457 0.34549 0.34605 0.34612 0.34624 Eigenvalues --- 0.34649 0.35126 0.35203 0.35440 0.36091 Eigenvalues --- 0.38330 0.39722 0.40825 0.48636 0.53712 Eigenvalues --- 0.56439 0.960981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.01736840D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18877 -0.12443 -0.05206 -0.01227 Iteration 1 RMS(Cart)= 0.00030456 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52547 0.00002 -0.00000 0.00003 0.00003 2.52550 R2 2.78132 -0.00001 -0.00002 -0.00003 -0.00005 2.78127 R3 2.04562 0.00000 0.00000 0.00000 0.00000 2.04563 R4 2.66187 -0.00003 -0.00003 -0.00005 -0.00008 2.66180 R5 2.06306 0.00000 0.00001 -0.00000 0.00000 2.06307 R6 2.77593 0.00000 -0.00002 0.00003 0.00001 2.77594 R7 2.76497 -0.00001 -0.00002 -0.00000 -0.00002 2.76495 R8 2.06237 0.00000 -0.00000 0.00000 -0.00000 2.06237 R9 2.05771 -0.00000 -0.00000 -0.00001 -0.00001 2.05770 R10 2.08014 -0.00000 0.00000 -0.00001 -0.00000 2.08014 R11 2.28973 0.00001 0.00000 0.00001 0.00001 2.28974 R12 2.56098 0.00001 0.00000 0.00002 0.00003 2.56101 R13 2.73047 -0.00001 0.00001 -0.00002 -0.00001 2.73046 R14 2.85981 0.00000 0.00000 0.00000 0.00000 2.85982 R15 2.06273 -0.00000 -0.00000 -0.00000 -0.00001 2.06272 R16 2.06266 0.00000 -0.00000 0.00001 0.00001 2.06267 R17 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R18 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R19 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R20 2.05972 -0.00001 -0.00000 -0.00001 -0.00001 2.05971 R21 2.06160 -0.00000 0.00000 -0.00001 -0.00001 2.06159 R22 2.08248 0.00000 0.00001 0.00000 0.00001 2.08249 A1 2.10383 0.00000 -0.00001 0.00002 0.00001 2.10384 A2 2.12055 -0.00000 -0.00001 -0.00001 -0.00002 2.12054 A3 2.05880 -0.00000 0.00001 -0.00001 0.00001 2.05881 A4 2.16326 0.00007 0.00008 -0.00001 0.00006 2.16332 A5 2.06556 0.00017 0.00003 -0.00015 -0.00013 2.06544 A6 2.05136 -0.00005 -0.00009 0.00014 0.00006 2.05142 A7 1.98911 -0.00035 -0.00005 0.00009 0.00004 1.98915 A8 1.95452 -0.00036 0.00003 -0.00008 -0.00005 1.95447 A9 1.93652 0.00204 0.00001 -0.00004 -0.00002 1.93650 A10 1.90359 0.00001 -0.00001 0.00004 0.00003 1.90362 A11 1.91893 0.00000 0.00002 -0.00000 0.00002 1.91896 A12 1.95834 -0.00001 0.00000 -0.00003 -0.00003 1.95831 A13 1.89222 -0.00001 0.00000 -0.00003 -0.00003 1.89219 A14 1.89391 0.00000 -0.00002 0.00002 0.00000 1.89391 A15 1.89559 0.00000 0.00000 0.00000 0.00001 1.89560 A16 2.20293 0.00001 -0.00000 0.00003 0.00003 2.20296 A17 1.93097 0.00001 0.00000 0.00002 0.00002 1.93100 A18 2.14920 -0.00001 0.00000 -0.00005 -0.00005 2.14915 A19 2.02443 -0.00000 0.00001 -0.00002 -0.00001 2.02442 A20 1.87981 -0.00000 0.00000 -0.00001 -0.00000 1.87980 A21 1.89631 -0.00000 0.00001 -0.00001 -0.00000 1.89631 A22 1.89645 0.00000 -0.00001 0.00001 0.00001 1.89646 A23 1.95527 0.00000 0.00001 0.00001 0.00001 1.95529 A24 1.95595 -0.00000 -0.00001 -0.00001 -0.00002 1.95594 A25 1.87866 -0.00000 -0.00000 -0.00000 -0.00000 1.87866 A26 1.91417 -0.00000 0.00001 -0.00001 0.00000 1.91417 A27 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A28 1.93825 0.00000 -0.00000 0.00001 0.00000 1.93825 A29 1.88984 0.00000 -0.00000 -0.00000 -0.00000 1.88984 A30 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A31 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A32 1.91685 -0.00000 0.00001 -0.00003 -0.00002 1.91684 A33 1.90478 -0.00001 -0.00001 -0.00004 -0.00005 1.90474 A34 1.96639 0.00001 -0.00000 0.00007 0.00006 1.96646 A35 1.88631 -0.00000 0.00002 -0.00005 -0.00003 1.88628 A36 1.89661 0.00000 -0.00001 0.00005 0.00004 1.89665 A37 1.89110 -0.00000 -0.00000 -0.00001 -0.00001 1.89109 D1 3.13406 0.00135 0.00003 0.00006 0.00010 3.13416 D2 0.07784 -0.00134 -0.00014 0.00034 0.00020 0.07803 D3 -0.00793 0.00135 -0.00001 0.00004 0.00003 -0.00790 D4 -3.06416 -0.00134 -0.00018 0.00032 0.00013 -3.06402 D5 0.01252 -0.00001 -0.00027 -0.00043 -0.00070 0.01182 D6 -3.11605 -0.00000 -0.00026 -0.00038 -0.00064 -3.11669 D7 -3.12868 -0.00001 -0.00023 -0.00041 -0.00064 -3.12932 D8 0.02593 -0.00000 -0.00023 -0.00036 -0.00058 0.02535 D9 1.46608 -0.00514 0.00000 0.00000 -0.00000 1.46607 D10 -2.60088 -0.00293 0.00000 -0.00005 -0.00005 -2.60092 D11 -1.76024 -0.00246 0.00018 -0.00029 -0.00011 -1.76035 D12 0.45599 -0.00025 0.00019 -0.00034 -0.00015 0.45584 D13 -2.99831 0.00048 -0.00021 0.00004 -0.00017 -2.99848 D14 -0.92567 0.00048 -0.00020 0.00003 -0.00018 -0.92585 D15 1.18591 0.00048 -0.00018 0.00001 -0.00017 1.18574 D16 1.05934 -0.00048 -0.00022 0.00011 -0.00011 1.05922 D17 3.13197 -0.00048 -0.00022 0.00010 -0.00012 3.13185 D18 -1.03963 -0.00048 -0.00020 0.00008 -0.00011 -1.03974 D19 0.95844 -0.00045 -0.00004 0.00039 0.00035 0.95879 D20 3.02337 -0.00046 -0.00002 0.00030 0.00027 3.02365 D21 -1.15839 -0.00046 -0.00003 0.00030 0.00027 -1.15812 D22 -3.08046 0.00046 -0.00008 0.00042 0.00034 -3.08012 D23 -1.01553 0.00045 -0.00006 0.00032 0.00026 -1.01527 D24 1.08589 0.00045 -0.00007 0.00033 0.00026 1.08615 D25 3.12670 -0.00000 -0.00006 -0.00006 -0.00011 3.12658 D26 -0.00235 0.00000 -0.00005 -0.00001 -0.00006 -0.00241 D27 3.13223 0.00000 0.00019 0.00051 0.00069 3.13293 D28 -1.02945 0.00001 0.00020 0.00051 0.00071 -1.02874 D29 1.00983 0.00001 0.00020 0.00051 0.00071 1.01054 D30 3.14089 0.00000 0.00002 0.00003 0.00004 3.14093 D31 -1.05419 -0.00000 0.00002 0.00002 0.00004 -1.05415 D32 1.05268 -0.00000 0.00002 0.00002 0.00004 1.05272 D33 1.05651 0.00000 0.00000 0.00003 0.00004 1.05655 D34 -3.13857 0.00000 0.00001 0.00003 0.00003 -3.13853 D35 -1.03170 0.00000 0.00000 0.00003 0.00003 -1.03166 D36 -1.05734 0.00000 0.00001 0.00003 0.00004 -1.05730 D37 1.03076 0.00000 0.00001 0.00003 0.00004 1.03080 D38 3.13763 0.00000 0.00001 0.00003 0.00004 3.13767 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.293500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3364 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4718 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.469 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4632 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2117 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3552 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4449 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5133 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0916 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.09 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0909 -DE/DX = 0.0 ! ! R22 R(19,22) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.5405 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.4989 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.9606 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9456 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 118.348 -DE/DX = 0.0002 ! ! A6 A(3,2,23) 117.5344 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.9677 -DE/DX = -0.0003 ! ! A8 A(2,3,19) 111.9857 -DE/DX = -0.0004 ! ! A9 A(4,3,19) 110.9544 -DE/DX = 0.002 ! ! A10 A(3,4,5) 109.068 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.9469 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.2046 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.4164 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.5129 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.6094 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.2189 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.6366 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.1401 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9915 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.705 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.6505 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.6586 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0288 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0679 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.639 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6741 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0519 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0535 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2797 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2836 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4097 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.8276 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.1361 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.666 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.0778 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.6678 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3522 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.5686 -DE/DX = 0.0013 ! ! D2 D(8,1,2,23) 4.4596 -DE/DX = -0.0013 ! ! D3 D(18,1,2,3) -0.4544 -DE/DX = 0.0013 ! ! D4 D(18,1,2,23) -175.5633 -DE/DX = -0.0013 ! ! D5 D(2,1,8,9) 0.7176 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.5363 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.2602 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.4859 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 83.9999 -DE/DX = -0.0051 ! ! D10 D(1,2,3,19) -149.0193 -DE/DX = -0.0029 ! ! D11 D(23,2,3,4) -100.8543 -DE/DX = -0.0025 ! ! D12 D(23,2,3,19) 26.1264 -DE/DX = -0.0003 ! ! D13 D(2,3,4,5) -171.7902 -DE/DX = 0.0005 ! ! D14 D(2,3,4,6) -53.037 -DE/DX = 0.0005 ! ! D15 D(2,3,4,7) 67.9479 -DE/DX = 0.0005 ! ! D16 D(19,3,4,5) 60.6955 -DE/DX = -0.0005 ! ! D17 D(19,3,4,6) 179.4487 -DE/DX = -0.0005 ! ! D18 D(19,3,4,7) -59.5664 -DE/DX = -0.0005 ! ! D19 D(2,3,19,20) 54.9147 -DE/DX = -0.0005 ! ! D20 D(2,3,19,21) 173.2264 -DE/DX = -0.0005 ! ! D21 D(2,3,19,22) -66.3709 -DE/DX = -0.0005 ! ! D22 D(4,3,19,20) -176.4973 -DE/DX = 0.0005 ! ! D23 D(4,3,19,21) -58.1856 -DE/DX = 0.0005 ! ! D24 D(4,3,19,22) 62.217 -DE/DX = 0.0005 ! ! D25 D(1,8,10,11) 179.1467 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.1345 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.4638 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.9829 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 57.8587 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9596 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.4008 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.314 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.5337 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8267 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1119 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.5812 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0584 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04791687 RMS(Int)= 0.01540304 Iteration 2 RMS(Cart)= 0.00284760 RMS(Int)= 0.01536659 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.01536658 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.01536658 Iteration 1 RMS(Cart)= 0.02627924 RMS(Int)= 0.00800163 Iteration 2 RMS(Cart)= 0.01371913 RMS(Int)= 0.00893992 Iteration 3 RMS(Cart)= 0.00713273 RMS(Int)= 0.01004125 Iteration 4 RMS(Cart)= 0.00370141 RMS(Int)= 0.01072765 Iteration 5 RMS(Cart)= 0.00191903 RMS(Int)= 0.01110812 Iteration 6 RMS(Cart)= 0.00099450 RMS(Int)= 0.01131114 Iteration 7 RMS(Cart)= 0.00051526 RMS(Int)= 0.01141780 Iteration 8 RMS(Cart)= 0.00026693 RMS(Int)= 0.01147344 Iteration 9 RMS(Cart)= 0.00013828 RMS(Int)= 0.01150237 Iteration 10 RMS(Cart)= 0.00007163 RMS(Int)= 0.01151738 Iteration 11 RMS(Cart)= 0.00003710 RMS(Int)= 0.01152516 Iteration 12 RMS(Cart)= 0.00001922 RMS(Int)= 0.01152919 Iteration 13 RMS(Cart)= 0.00000996 RMS(Int)= 0.01153128 Iteration 14 RMS(Cart)= 0.00000516 RMS(Int)= 0.01153236 Iteration 15 RMS(Cart)= 0.00000267 RMS(Int)= 0.01153293 Iteration 16 RMS(Cart)= 0.00000138 RMS(Int)= 0.01153322 Iteration 17 RMS(Cart)= 0.00000072 RMS(Int)= 0.01153337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026290 -0.196409 -0.090055 2 6 0 0.232593 0.156317 1.182495 3 7 0 1.285955 -0.345625 1.971757 4 6 0 2.479562 0.510907 2.021173 5 1 0 3.276169 -0.017923 2.547521 6 1 0 2.821565 0.730715 1.010156 7 1 0 2.288431 1.462138 2.542229 8 6 0 -1.141760 0.312161 -0.827069 9 8 0 -1.986287 1.067480 -0.397269 10 8 0 -1.171327 -0.194673 -2.083759 11 6 0 -2.286339 0.215841 -2.905928 12 6 0 -2.127490 -0.443120 -4.259185 13 1 0 -2.956966 -0.154035 -4.908614 14 1 0 -1.195236 -0.136752 -4.737563 15 1 0 -2.127001 -1.530967 -4.168082 16 1 0 -3.212947 -0.082152 -2.411590 17 1 0 -2.285054 1.305131 -2.977454 18 1 0 0.705664 -0.859388 -0.610613 19 6 0 0.891490 -0.576497 3.361836 20 1 0 0.031347 -1.245211 3.395861 21 1 0 1.714938 -1.056997 3.892197 22 1 0 0.634959 0.355598 3.890970 23 1 0 -0.553806 0.723461 1.684291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336548 0.000000 3 N 2.420762 1.408706 0.000000 4 C 3.313023 2.424456 1.469961 0.000000 5 H 4.189317 3.340211 2.097580 1.091460 0.000000 6 H 3.143816 2.657520 2.107435 1.089696 1.769355 7 H 3.846684 2.789358 2.144389 1.101304 1.779392 8 C 1.471793 2.439565 3.762966 4.611502 5.569103 9 O 2.396302 2.872160 4.279804 5.109056 6.127262 10 O 2.325757 3.572478 4.744284 5.538709 6.423411 11 C 3.667063 4.802475 6.071931 6.861283 7.793346 12 C 4.699072 5.961644 7.105333 7.847165 8.701239 13 H 5.667462 6.882675 8.085703 8.832889 9.719282 14 H 4.805727 6.096857 7.156459 7.720370 8.548686 15 H 4.800835 6.086319 7.123969 7.981012 8.751164 16 H 3.986883 4.984582 6.286754 7.239183 8.167345 17 H 3.991743 4.996349 6.322325 6.951161 7.950033 18 H 1.082622 2.114401 2.696169 3.456982 4.158049 19 C 3.578909 2.391796 1.463292 2.345591 2.581047 20 H 3.640278 2.627502 2.100326 3.311717 3.571384 21 H 4.410269 3.318428 2.092407 2.558066 2.307655 22 H 4.064941 2.745441 2.144502 2.631125 2.986698 23 H 2.081100 1.091730 2.147162 3.059410 3.995438 6 7 8 9 10 6 H 0.000000 7 H 1.779454 0.000000 8 C 4.388454 4.943767 0.000000 9 O 5.020926 5.202848 1.211801 0.000000 10 O 5.135352 6.009552 1.355369 2.258636 0.000000 11 C 6.456895 7.222479 2.375078 2.666213 1.444900 12 C 7.323728 8.330042 3.649868 4.149246 2.389237 13 H 8.319017 9.254257 4.491249 4.773525 3.342150 14 H 7.065653 8.227257 3.936540 4.573192 2.654544 15 H 7.511169 8.572222 3.940836 4.581567 2.653940 16 H 6.984585 7.562428 2.637424 2.623706 2.070833 17 H 6.504502 7.169960 2.630070 2.608274 2.070868 18 H 3.103604 4.223157 2.198262 3.317369 2.476913 19 C 3.311252 2.603697 4.740331 5.011500 5.835709 20 H 4.169075 3.626687 4.651314 4.879265 5.707564 21 H 3.567450 2.915022 5.683906 6.050785 6.692248 22 H 3.636076 2.403644 5.041677 5.076091 6.266008 23 H 3.442040 3.059415 2.611855 2.550146 3.927149 11 12 13 14 15 11 C 0.000000 12 C 1.513528 0.000000 13 H 2.144131 1.092409 0.000000 14 H 2.160951 1.091698 1.770099 0.000000 15 H 2.160963 1.091655 1.770076 1.770968 0.000000 16 H 1.091684 2.173045 2.511140 3.079657 2.522619 17 H 1.091636 2.173486 2.511973 2.522838 3.079939 18 H 3.921310 4.638116 5.690799 4.600797 4.596802 19 C 7.071864 8.198292 9.131781 8.375443 8.168351 20 H 6.871600 7.993976 8.892974 8.299745 7.871045 21 H 7.990297 9.032504 10.004814 9.153618 8.941657 22 H 7.399415 8.642575 9.518105 8.834229 8.725587 23 H 4.932490 6.257979 7.071886 6.510883 6.465884 16 17 18 19 20 16 H 0.000000 17 H 1.762312 0.000000 18 H 4.382137 4.385371 0.000000 19 C 7.100931 7.336045 3.986842 0.000000 20 H 6.753121 7.244937 4.081102 1.090037 0.000000 21 H 8.060528 8.292870 4.618764 1.090977 1.765291 22 H 7.397315 7.523519 4.663201 1.102086 1.781030 23 H 4.949372 5.006738 3.059127 2.567670 2.673490 21 22 23 21 H 0.000000 22 H 1.778140 0.000000 23 H 3.632091 2.533361 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0293882 0.4579886 0.4380386 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5298575538 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.28D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.019821 0.019674 -0.031224 Rot= 0.999979 0.003679 -0.000955 0.005334 Ang= 0.75 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) = -479.904600765 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005726729 0.004793047 -0.000495922 2 6 -0.011115304 -0.012358058 0.001718464 3 7 0.010547616 0.006490635 0.012172326 4 6 0.003182543 0.001079783 -0.012165035 5 1 -0.000498934 -0.000019820 -0.000393116 6 1 0.000673069 0.000515065 -0.000067912 7 1 -0.000017001 -0.000167416 -0.000267720 8 6 -0.001437774 0.001172015 -0.001172042 9 8 0.000622755 -0.000652362 -0.000165564 10 8 0.000212894 0.000140018 0.000756659 11 6 -0.000207970 -0.000005216 -0.000201739 12 6 0.000067522 -0.000017021 0.000039124 13 1 0.000008671 0.000007413 0.000022675 14 1 -0.000085717 -0.000026634 0.000051262 15 1 0.000000895 0.000086247 0.000001818 16 1 0.000088675 0.000025304 -0.000021725 17 1 0.000029503 -0.000089912 0.000028140 18 1 0.000222385 0.000271382 0.000141417 19 6 -0.008934869 -0.004950167 -0.000222214 20 1 -0.000568899 -0.000223885 0.000939569 21 1 -0.000168510 0.000066181 -0.000561417 22 1 -0.000113183 0.000005432 -0.000240529 23 1 0.001764902 0.003857967 0.000103482 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358058 RMS 0.003667184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016764095 RMS 0.002586222 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00356 0.00575 0.00663 0.01193 Eigenvalues --- 0.01606 0.01848 0.02082 0.02179 0.02557 Eigenvalues --- 0.05358 0.05654 0.05751 0.05817 0.07089 Eigenvalues --- 0.07268 0.07524 0.07562 0.07767 0.11255 Eigenvalues --- 0.12219 0.13630 0.14684 0.15121 0.15805 Eigenvalues --- 0.16000 0.16003 0.16131 0.16341 0.16595 Eigenvalues --- 0.16854 0.17474 0.18654 0.20047 0.21588 Eigenvalues --- 0.22183 0.22868 0.24967 0.25135 0.27707 Eigenvalues --- 0.30924 0.33424 0.33991 0.34230 0.34410 Eigenvalues --- 0.34457 0.34549 0.34605 0.34612 0.34624 Eigenvalues --- 0.34649 0.35127 0.35203 0.35440 0.36090 Eigenvalues --- 0.38329 0.39733 0.40828 0.48629 0.53711 Eigenvalues --- 0.56441 0.960971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26003905D-03 EMin= 2.61047672D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06432458 RMS(Int)= 0.00189787 Iteration 2 RMS(Cart)= 0.00305992 RMS(Int)= 0.00043367 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00043366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043366 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000345 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000368 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52571 -0.00135 0.00000 -0.00805 -0.00805 2.51766 R2 2.78128 0.00111 0.00000 0.00852 0.00852 2.78980 R3 2.04586 -0.00009 0.00000 -0.00043 -0.00043 2.04543 R4 2.66207 0.00162 0.00000 0.01814 0.01814 2.68021 R5 2.06307 0.00078 0.00000 0.00335 0.00335 2.06642 R6 2.77782 0.00310 0.00000 0.00013 0.00013 2.77796 R7 2.76522 0.00336 0.00000 0.00165 0.00165 2.76687 R8 2.06256 -0.00054 0.00000 -0.00024 -0.00024 2.06232 R9 2.05923 0.00038 0.00000 -0.00061 -0.00061 2.05862 R10 2.08116 -0.00027 0.00000 0.00065 0.00065 2.08181 R11 2.28997 -0.00090 0.00000 -0.00253 -0.00253 2.28745 R12 2.56128 -0.00067 0.00000 -0.00381 -0.00381 2.55747 R13 2.73047 0.00012 0.00000 0.00220 0.00220 2.73266 R14 2.86015 -0.00013 0.00000 -0.00064 -0.00064 2.85952 R15 2.06298 -0.00009 0.00000 -0.00021 -0.00021 2.06277 R16 2.06289 -0.00009 0.00000 -0.00058 -0.00058 2.06231 R17 2.06435 -0.00002 0.00000 -0.00001 -0.00001 2.06435 R18 2.06301 -0.00010 0.00000 -0.00034 -0.00034 2.06267 R19 2.06293 -0.00009 0.00000 -0.00033 -0.00033 2.06260 R20 2.05987 0.00062 0.00000 0.00071 0.00071 2.06059 R21 2.06165 -0.00043 0.00000 0.00005 0.00005 2.06170 R22 2.08264 -0.00008 0.00000 0.00130 0.00130 2.08394 A1 2.10376 0.00026 0.00000 0.00510 0.00510 2.10886 A2 2.12065 -0.00036 0.00000 -0.00609 -0.00609 2.11455 A3 2.05878 0.00010 0.00000 0.00099 0.00099 2.05977 A4 2.15896 -0.00095 0.00000 -0.00984 -0.01210 2.14686 A5 2.05278 0.00199 0.00000 0.02575 0.02352 2.07630 A6 2.05579 -0.00009 0.00000 0.00471 0.00243 2.05822 A7 2.00247 -0.00688 0.00000 -0.04323 -0.04278 1.95968 A8 1.96805 -0.00720 0.00000 -0.02919 -0.02838 1.93967 A9 1.85344 0.01676 0.00000 0.07818 0.07808 1.93152 A10 1.90343 -0.00056 0.00000 -0.00519 -0.00519 1.89824 A11 1.91898 0.00118 0.00000 -0.00195 -0.00195 1.91703 A12 1.95872 -0.00015 0.00000 0.00625 0.00626 1.96498 A13 1.89240 -0.00029 0.00000 0.00159 0.00158 1.89399 A14 1.89336 0.00025 0.00000 -0.00090 -0.00089 1.89247 A15 1.89569 -0.00045 0.00000 0.00012 0.00012 1.89580 A16 2.20292 -0.00005 0.00000 -0.00218 -0.00218 2.20075 A17 1.93093 -0.00020 0.00000 -0.00146 -0.00146 1.92947 A18 2.14925 0.00025 0.00000 0.00367 0.00367 2.15292 A19 2.02437 0.00003 0.00000 0.00115 0.00115 2.02551 A20 1.87976 0.00003 0.00000 0.00049 0.00049 1.88025 A21 1.89630 -0.00002 0.00000 -0.00090 -0.00090 1.89540 A22 1.89640 -0.00004 0.00000 -0.00086 -0.00086 1.89553 A23 1.95531 0.00001 0.00000 0.00014 0.00014 1.95545 A24 1.95599 0.00002 0.00000 0.00070 0.00070 1.95669 A25 1.87869 0.00000 0.00000 0.00034 0.00034 1.87902 A26 1.91414 -0.00002 0.00000 -0.00004 -0.00004 1.91410 A27 1.93825 -0.00000 0.00000 -0.00004 -0.00004 1.93821 A28 1.93831 -0.00001 0.00000 -0.00013 -0.00013 1.93817 A29 1.88982 0.00001 0.00000 0.00004 0.00004 1.88986 A30 1.88984 0.00002 0.00000 -0.00001 -0.00001 1.88983 A31 1.89214 0.00001 0.00000 0.00018 0.00018 1.89232 A32 1.91682 0.00151 0.00000 0.00045 0.00045 1.91727 A33 1.90480 -0.00070 0.00000 0.00021 0.00021 1.90502 A34 1.96645 -0.00044 0.00000 -0.00106 -0.00106 1.96538 A35 1.88622 -0.00026 0.00000 0.00234 0.00234 1.88856 A36 1.89673 -0.00050 0.00000 -0.00288 -0.00289 1.89384 A37 1.89102 0.00038 0.00000 0.00111 0.00111 1.89213 D1 3.08001 0.00307 0.00000 0.05993 0.06030 3.14031 D2 0.13217 -0.00279 0.00000 -0.06708 -0.06746 0.06471 D3 -0.06205 0.00279 0.00000 0.06083 0.06120 -0.00085 D4 -3.00989 -0.00306 0.00000 -0.06619 -0.06656 -3.07645 D5 0.01182 -0.00022 0.00000 0.00553 0.00553 0.01735 D6 -3.11669 -0.00006 0.00000 0.00223 0.00223 -3.11446 D7 -3.12932 0.00004 0.00000 0.00467 0.00466 -3.12466 D8 0.02535 0.00020 0.00000 0.00136 0.00136 0.02671 D9 1.67551 -0.01106 0.00000 0.00000 0.00000 1.67551 D10 -2.48268 0.00042 0.00000 0.04837 0.04907 -2.43361 D11 -1.66014 -0.00498 0.00000 0.12938 0.12871 -1.53142 D12 0.46485 0.00650 0.00000 0.17775 0.17778 0.64263 D13 -3.01825 -0.00059 0.00000 -0.02528 -0.02559 -3.04384 D14 -0.94547 -0.00058 0.00000 -0.02763 -0.02793 -0.97339 D15 1.16653 -0.00044 0.00000 -0.02465 -0.02495 1.14158 D16 1.07868 0.00052 0.00000 -0.01818 -0.01789 1.06079 D17 -3.13173 0.00052 0.00000 -0.02053 -0.02022 3.13123 D18 -1.01973 0.00067 0.00000 -0.01755 -0.01724 -1.03697 D19 0.97724 0.00059 0.00000 0.01870 0.01878 0.99602 D20 3.04206 0.00075 0.00000 0.02193 0.02201 3.06407 D21 -1.13975 0.00046 0.00000 0.02278 0.02287 -1.11689 D22 -3.09874 -0.00067 0.00000 0.00153 0.00145 -3.09729 D23 -1.03392 -0.00051 0.00000 0.00476 0.00468 -1.02924 D24 1.06745 -0.00081 0.00000 0.00562 0.00553 1.07299 D25 3.12658 -0.00010 0.00000 0.00467 0.00467 3.13125 D26 -0.00241 0.00005 0.00000 0.00153 0.00153 -0.00088 D27 3.13293 0.00001 0.00000 -0.01064 -0.01064 3.12229 D28 -1.02874 0.00002 0.00000 -0.01070 -0.01070 -1.03944 D29 1.01053 -0.00001 0.00000 -0.01127 -0.01127 0.99926 D30 3.14093 0.00001 0.00000 -0.00066 -0.00066 3.14027 D31 -1.05418 0.00001 0.00000 -0.00066 -0.00066 -1.05484 D32 1.05279 0.00001 0.00000 -0.00055 -0.00055 1.05224 D33 1.05657 0.00001 0.00000 0.00004 0.00004 1.05662 D34 -3.13853 0.00001 0.00000 0.00004 0.00004 -3.13849 D35 -1.03157 0.00001 0.00000 0.00016 0.00016 -1.03141 D36 -1.05737 -0.00001 0.00000 -0.00100 -0.00100 -1.05837 D37 1.03070 -0.00001 0.00000 -0.00099 -0.00099 1.02971 D38 3.13767 -0.00001 0.00000 -0.00088 -0.00088 3.13679 Item Value Threshold Converged? Maximum Force 0.012376 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.189187 0.001800 NO RMS Displacement 0.064887 0.001200 NO Predicted change in Energy=-1.765279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005156 -0.221773 -0.051441 2 6 0 0.220536 0.142329 1.211899 3 7 0 1.302480 -0.351623 1.984553 4 6 0 2.457532 0.557594 1.971523 5 1 0 3.286428 0.079594 2.496355 6 1 0 2.764078 0.751156 0.944245 7 1 0 2.243589 1.520476 2.462145 8 6 0 -1.138119 0.321740 -0.811031 9 8 0 -1.948549 1.123273 -0.403636 10 8 0 -1.178649 -0.210918 -2.054495 11 6 0 -2.265225 0.231560 -2.899874 12 6 0 -2.114329 -0.453485 -4.240653 13 1 0 -2.922710 -0.141638 -4.905950 14 1 0 -1.164322 -0.191602 -4.710032 15 1 0 -2.158531 -1.538799 -4.133543 16 1 0 -3.209467 -0.021875 -2.414380 17 1 0 -2.218699 1.318459 -2.986389 18 1 0 0.660400 -0.923325 -0.551502 19 6 0 0.883728 -0.635479 3.358541 20 1 0 0.056016 -1.345325 3.354218 21 1 0 1.716429 -1.086116 3.900598 22 1 0 0.565035 0.270600 3.900359 23 1 0 -0.498059 0.805176 1.701796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332286 0.000000 3 N 2.417681 1.418304 0.000000 4 C 3.273216 2.398671 1.470031 0.000000 5 H 4.165193 3.324674 2.093786 1.091331 0.000000 6 H 3.090247 2.629052 2.105856 1.089374 1.769998 7 H 3.790003 2.748663 2.149078 1.101646 1.778996 8 C 1.476300 2.443436 3.771635 4.552685 5.529381 9 O 2.397948 2.877001 4.295108 5.037352 6.074883 10 O 2.326744 3.570971 4.742332 5.479164 6.382127 11 C 3.670655 4.805585 6.076697 6.792734 7.743593 12 C 4.700575 5.961285 7.101982 7.779160 8.650990 13 H 5.669663 6.883945 8.085503 8.759883 9.664184 14 H 4.803235 6.090863 7.136399 7.636904 8.474358 15 H 4.804130 6.087685 7.128751 7.935662 8.730540 16 H 3.994651 4.994175 6.310072 7.189353 8.143848 17 H 3.991462 4.995875 6.316498 6.857619 7.867763 18 H 1.082395 2.106818 2.677813 3.433432 4.146240 19 C 3.545563 2.377579 1.464162 2.413318 2.650974 20 H 3.586568 2.613372 2.101690 3.361581 3.633440 21 H 4.392511 3.312986 2.093338 2.640520 2.407420 22 H 4.021519 2.713476 2.145064 2.717411 3.068174 23 H 2.093248 1.093501 2.158722 2.978182 3.934480 6 7 8 9 10 6 H 0.000000 7 H 1.779546 0.000000 8 C 4.300294 4.856603 0.000000 9 O 4.915700 5.093573 1.210464 0.000000 10 O 5.046100 5.925325 1.353355 2.257908 0.000000 11 C 6.351465 7.123338 2.375240 2.669577 1.446063 12 C 7.220331 8.235015 3.649146 4.151669 2.390319 13 H 8.207400 9.151070 4.490862 4.777009 3.343253 14 H 6.949242 8.123127 3.932736 4.570444 2.655646 15 H 7.433700 8.499466 3.942326 4.587257 2.654407 16 H 6.896461 7.476306 2.641833 2.635217 2.071105 17 H 6.371796 7.045519 2.625506 2.604168 2.071020 18 H 3.076785 4.190551 2.202773 3.319193 2.479640 19 C 3.359658 2.702016 4.731751 5.026825 5.808150 20 H 4.187697 3.714039 4.642668 4.922776 5.662637 21 H 3.634991 3.023470 5.685943 6.069587 6.679115 22 H 3.715553 2.539330 5.010045 5.056632 6.223551 23 H 3.349379 2.933669 2.637743 2.576422 3.950364 11 12 13 14 15 11 C 0.000000 12 C 1.513191 0.000000 13 H 2.143806 1.092405 0.000000 14 H 2.160492 1.091518 1.769974 0.000000 15 H 2.160438 1.091481 1.769926 1.770799 0.000000 16 H 1.091570 2.172761 2.510875 3.079195 2.522112 17 H 1.091329 2.173444 2.512414 2.522487 3.079530 18 H 3.925288 4.640012 5.693060 4.599827 4.599587 19 C 7.059420 8.171243 9.112335 8.336271 8.136501 20 H 6.854808 7.949079 8.862959 8.237259 7.810776 21 H 7.989759 9.019695 9.998447 9.123696 8.931275 22 H 7.365803 8.601126 9.480790 8.794495 8.673830 23 H 4.962587 6.285639 7.101950 6.522960 6.504043 16 17 18 19 20 16 H 0.000000 17 H 1.762189 0.000000 18 H 4.388484 4.386739 0.000000 19 C 7.103335 7.328101 3.926979 0.000000 20 H 6.759558 7.243851 3.974671 1.090415 0.000000 21 H 8.079357 8.288414 4.578525 1.091005 1.767114 22 H 7.362631 7.501632 4.610164 1.102774 1.780051 23 H 4.997864 5.020273 3.067098 2.594152 2.768060 21 22 23 21 H 0.000000 22 H 1.779434 0.000000 23 H 3.649065 2.499924 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9308280 0.4605914 0.4427609 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7018009053 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.28D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.004042 -0.001465 0.012642 Rot= 0.999996 0.001026 -0.000033 0.002627 Ang= 0.32 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 Symmetry not 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) = -479.906276377 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419558 0.002884756 -0.002067366 2 6 -0.002552142 -0.005645879 0.001934967 3 7 -0.000385990 0.004041689 0.002464448 4 6 0.000798300 -0.001732629 -0.002049627 5 1 0.000230578 0.000150138 0.000001984 6 1 -0.000005651 -0.000074927 0.000014685 7 1 -0.000130881 -0.000003606 -0.000055680 8 6 0.000580140 -0.000266244 0.000331163 9 8 -0.000346689 0.000157021 -0.000029926 10 8 -0.000163803 0.000033313 -0.000375528 11 6 0.000028261 0.000012755 0.000142173 12 6 0.000048019 -0.000037835 0.000049339 13 1 0.000007716 0.000014085 0.000039420 14 1 0.000001697 -0.000005063 -0.000006197 15 1 0.000004452 -0.000021202 -0.000016073 16 1 0.000040702 0.000002559 0.000040144 17 1 0.000016034 0.000042551 -0.000015526 18 1 0.000016351 -0.000049543 0.000030832 19 6 -0.000356588 0.000136160 -0.000230151 20 1 0.000170700 -0.000020424 -0.000137036 21 1 0.000062747 0.000024772 -0.000015173 22 1 0.000035877 -0.000051286 0.000110601 23 1 0.000480612 0.000408840 -0.000161473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005645879 RMS 0.001134488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003556874 RMS 0.000552184 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.77D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.4042D+00 8.5913D-01 Trust test= 9.49D-01 RLast= 2.86D-01 DXMaxT set to 8.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00356 0.00575 0.00665 0.01193 Eigenvalues --- 0.01656 0.01840 0.02089 0.02184 0.02559 Eigenvalues --- 0.05355 0.05654 0.05746 0.05818 0.07100 Eigenvalues --- 0.07268 0.07534 0.07543 0.07770 0.11262 Eigenvalues --- 0.12205 0.13633 0.14908 0.15123 0.15757 Eigenvalues --- 0.16000 0.16003 0.16133 0.16412 0.16473 Eigenvalues --- 0.16939 0.17487 0.18799 0.20153 0.21567 Eigenvalues --- 0.22188 0.22843 0.24974 0.25138 0.27709 Eigenvalues --- 0.30923 0.33392 0.33992 0.34231 0.34411 Eigenvalues --- 0.34458 0.34549 0.34605 0.34612 0.34624 Eigenvalues --- 0.34650 0.35124 0.35206 0.35460 0.36091 Eigenvalues --- 0.38384 0.39761 0.40892 0.48621 0.53712 Eigenvalues --- 0.56481 0.961121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22863060D-05 EMin= 2.61100185D-03 Quartic linear search produced a step of 0.05069. Iteration 1 RMS(Cart)= 0.01010343 RMS(Int)= 0.00007344 Iteration 2 RMS(Cart)= 0.00008076 RMS(Int)= 0.00003154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003154 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51766 0.00076 -0.00041 0.00111 0.00070 2.51836 R2 2.78980 -0.00027 0.00043 -0.00123 -0.00080 2.78901 R3 2.04543 0.00003 -0.00002 0.00016 0.00013 2.04557 R4 2.68021 -0.00048 0.00092 -0.00174 -0.00082 2.67938 R5 2.06642 -0.00014 0.00017 -0.00027 -0.00010 2.06632 R6 2.77796 -0.00031 0.00001 -0.00140 -0.00139 2.77656 R7 2.76687 -0.00025 0.00008 -0.00130 -0.00122 2.76565 R8 2.06232 0.00011 -0.00001 0.00026 0.00024 2.06256 R9 2.05862 -0.00003 -0.00003 0.00002 -0.00001 2.05861 R10 2.08181 -0.00000 0.00003 0.00026 0.00029 2.08210 R11 2.28745 0.00033 -0.00013 0.00047 0.00034 2.28779 R12 2.55747 0.00011 -0.00019 0.00040 0.00020 2.55767 R13 2.73266 -0.00024 0.00011 -0.00055 -0.00044 2.73222 R14 2.85952 -0.00003 -0.00003 -0.00005 -0.00008 2.85944 R15 2.06277 -0.00002 -0.00001 -0.00007 -0.00008 2.06269 R16 2.06231 0.00004 -0.00003 0.00015 0.00012 2.06243 R17 2.06435 -0.00003 -0.00000 -0.00005 -0.00005 2.06429 R18 2.06267 0.00000 -0.00002 0.00002 0.00001 2.06268 R19 2.06260 0.00002 -0.00002 0.00006 0.00004 2.06264 R20 2.06059 -0.00012 0.00004 -0.00031 -0.00027 2.06032 R21 2.06170 0.00003 0.00000 0.00003 0.00003 2.06173 R22 2.08394 0.00000 0.00007 0.00020 0.00027 2.08421 A1 2.10886 -0.00001 0.00026 -0.00020 0.00006 2.10892 A2 2.11455 -0.00003 -0.00031 -0.00055 -0.00086 2.11369 A3 2.05977 0.00005 0.00005 0.00075 0.00080 2.06057 A4 2.14686 0.00071 -0.00061 0.00360 0.00282 2.14968 A5 2.07630 -0.00013 0.00119 -0.00106 -0.00004 2.07626 A6 2.05822 -0.00046 0.00012 -0.00181 -0.00185 2.05637 A7 1.95968 -0.00020 -0.00217 0.00061 -0.00153 1.95815 A8 1.93967 -0.00043 -0.00144 0.00040 -0.00100 1.93867 A9 1.93152 0.00157 0.00396 -0.00132 0.00264 1.93415 A10 1.89824 0.00044 -0.00026 0.00278 0.00252 1.90076 A11 1.91703 -0.00011 -0.00010 -0.00074 -0.00084 1.91619 A12 1.96498 -0.00022 0.00032 -0.00076 -0.00045 1.96454 A13 1.89399 -0.00012 0.00008 -0.00063 -0.00055 1.89344 A14 1.89247 -0.00004 -0.00004 -0.00014 -0.00018 1.89229 A15 1.89580 0.00006 0.00001 -0.00052 -0.00052 1.89528 A16 2.20075 0.00015 -0.00011 0.00070 0.00059 2.20134 A17 1.92947 0.00012 -0.00007 0.00044 0.00036 1.92984 A18 2.15292 -0.00027 0.00019 -0.00114 -0.00095 2.15197 A19 2.02551 -0.00023 0.00006 -0.00084 -0.00078 2.02473 A20 1.88025 -0.00010 0.00002 -0.00048 -0.00045 1.87980 A21 1.89540 -0.00000 -0.00005 -0.00024 -0.00028 1.89512 A22 1.89553 0.00004 -0.00004 0.00014 0.00010 1.89563 A23 1.95545 0.00005 0.00001 0.00028 0.00029 1.95574 A24 1.95669 0.00003 0.00004 0.00011 0.00015 1.95683 A25 1.87902 -0.00001 0.00002 0.00017 0.00019 1.87921 A26 1.91410 -0.00006 -0.00000 -0.00030 -0.00030 1.91380 A27 1.93821 0.00001 -0.00000 0.00008 0.00008 1.93829 A28 1.93817 0.00003 -0.00001 0.00019 0.00018 1.93835 A29 1.88986 0.00001 0.00000 0.00001 0.00001 1.88987 A30 1.88983 0.00001 -0.00000 0.00004 0.00004 1.88987 A31 1.89232 -0.00002 0.00001 -0.00002 -0.00001 1.89231 A32 1.91727 -0.00022 0.00002 -0.00135 -0.00133 1.91594 A33 1.90502 -0.00011 0.00001 -0.00045 -0.00044 1.90457 A34 1.96538 0.00024 -0.00005 0.00194 0.00189 1.96727 A35 1.88856 0.00006 0.00012 -0.00009 0.00003 1.88859 A36 1.89384 0.00008 -0.00015 0.00054 0.00040 1.89423 A37 1.89213 -0.00006 0.00006 -0.00065 -0.00059 1.89154 D1 3.14031 0.00111 0.00306 0.00509 0.00817 -3.13470 D2 0.06471 -0.00112 -0.00342 -0.00825 -0.01169 0.05302 D3 -0.00085 0.00111 0.00310 0.00665 0.00977 0.00893 D4 -3.07645 -0.00112 -0.00337 -0.00668 -0.01008 -3.08653 D5 0.01735 -0.00006 0.00028 -0.00341 -0.00313 0.01422 D6 -3.11446 -0.00003 0.00011 -0.00376 -0.00365 -3.11811 D7 -3.12466 -0.00005 0.00024 -0.00493 -0.00469 -3.12935 D8 0.02671 -0.00003 0.00007 -0.00528 -0.00521 0.02151 D9 1.67551 -0.00356 0.00000 0.00000 0.00000 1.67552 D10 -2.43361 -0.00197 0.00249 -0.00097 0.00155 -2.43206 D11 -1.53142 -0.00134 0.00652 0.01323 0.01971 -1.51172 D12 0.64263 0.00025 0.00901 0.01225 0.02126 0.66390 D13 -3.04384 0.00022 -0.00130 -0.01284 -0.01415 -3.05799 D14 -0.97339 0.00026 -0.00142 -0.01237 -0.01380 -0.98720 D15 1.14158 0.00011 -0.00126 -0.01407 -0.01535 1.12623 D16 1.06079 -0.00026 -0.00091 -0.01281 -0.01370 1.04709 D17 3.13123 -0.00022 -0.00103 -0.01234 -0.01335 3.11788 D18 -1.03697 -0.00037 -0.00087 -0.01404 -0.01490 -1.05188 D19 0.99602 -0.00019 0.00095 0.00946 0.01042 1.00644 D20 3.06407 -0.00031 0.00112 0.00828 0.00940 3.07347 D21 -1.11689 -0.00030 0.00116 0.00842 0.00958 -1.10731 D22 -3.09729 0.00040 0.00007 0.00957 0.00964 -3.08765 D23 -1.02924 0.00028 0.00024 0.00839 0.00863 -1.02062 D24 1.07299 0.00029 0.00028 0.00853 0.00880 1.08179 D25 3.13125 -0.00001 0.00024 0.00062 0.00085 3.13210 D26 -0.00088 0.00002 0.00008 0.00027 0.00034 -0.00054 D27 3.12229 0.00004 -0.00054 0.00529 0.00475 3.12704 D28 -1.03944 0.00004 -0.00054 0.00520 0.00466 -1.03478 D29 0.99926 0.00005 -0.00057 0.00535 0.00478 1.00405 D30 3.14027 -0.00001 -0.00003 0.00010 0.00007 3.14033 D31 -1.05484 -0.00002 -0.00003 -0.00003 -0.00006 -1.05490 D32 1.05224 -0.00001 -0.00003 0.00013 0.00010 1.05235 D33 1.05662 0.00003 0.00000 0.00053 0.00054 1.05715 D34 -3.13849 0.00002 0.00000 0.00041 0.00041 -3.13808 D35 -1.03141 0.00003 0.00001 0.00057 0.00057 -1.03083 D36 -1.05837 -0.00001 -0.00005 0.00003 -0.00002 -1.05839 D37 1.02971 -0.00002 -0.00005 -0.00010 -0.00015 1.02956 D38 3.13679 -0.00001 -0.00004 0.00006 0.00002 3.13681 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.032909 0.001800 NO RMS Displacement 0.010093 0.001200 NO Predicted change in Energy=-1.894017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003244 -0.229777 -0.050291 2 6 0 0.220468 0.134877 1.212968 3 7 0 1.304221 -0.353428 1.985878 4 6 0 2.453848 0.561408 1.970011 5 1 0 3.282790 0.097009 2.507110 6 1 0 2.766574 0.742959 0.942410 7 1 0 2.229991 1.529850 2.445380 8 6 0 -1.137257 0.317889 -0.810249 9 8 0 -1.946237 1.121397 -0.403320 10 8 0 -1.177997 -0.212384 -2.054841 11 6 0 -2.262024 0.236121 -2.899915 12 6 0 -2.116030 -0.451935 -4.239648 13 1 0 -2.922665 -0.135649 -4.904922 14 1 0 -1.164555 -0.196933 -4.709847 15 1 0 -2.167303 -1.536812 -4.131054 16 1 0 -3.207401 -0.010626 -2.413280 17 1 0 -2.208426 1.322635 -2.987958 18 1 0 0.654928 -0.936126 -0.548400 19 6 0 0.885207 -0.638461 3.358855 20 1 0 0.067988 -1.360132 3.352830 21 1 0 1.722482 -1.076110 3.904528 22 1 0 0.552055 0.263875 3.898505 23 1 0 -0.489153 0.810354 1.698557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332659 0.000000 3 N 2.419466 1.417869 0.000000 4 C 3.273080 2.396462 1.469293 0.000000 5 H 4.171631 3.324763 2.095068 1.091460 0.000000 6 H 3.093163 2.631657 2.104607 1.089368 1.769750 7 H 3.779294 2.739155 2.148239 1.101802 1.779110 8 C 1.475879 2.443423 3.772242 4.548097 5.530865 9 O 2.398078 2.877537 4.295213 5.030610 6.071465 10 O 2.326769 3.571396 4.744335 5.476175 6.387937 11 C 3.669995 4.805083 6.077553 6.786859 7.745982 12 C 4.700149 5.961090 7.103872 7.776280 8.658368 13 H 5.668973 6.883389 8.086849 8.755427 9.669541 14 H 4.803780 6.091643 7.138073 7.634686 8.482319 15 H 4.803358 6.087246 7.132232 7.936030 8.742888 16 H 3.992492 4.992107 6.310693 7.182633 8.145207 17 H 3.991411 4.995806 6.315610 6.848192 7.864565 18 H 1.082466 2.106708 2.680240 3.438186 4.160428 19 C 3.545018 2.375871 1.463517 2.414375 2.648545 20 H 3.586520 2.614826 2.100067 3.361077 3.629525 21 H 4.394616 3.311651 2.092470 2.637938 2.400739 22 H 4.017198 2.709004 2.145917 2.724781 3.069322 23 H 2.093513 1.093449 2.157112 2.965960 3.923031 6 7 8 9 10 6 H 0.000000 7 H 1.779337 0.000000 8 C 4.300278 4.838009 0.000000 9 O 4.915769 5.071765 1.210646 0.000000 10 O 5.045378 5.907771 1.353462 2.257584 0.000000 11 C 6.348791 7.100994 2.374551 2.667663 1.445829 12 C 7.219510 8.216141 3.648480 4.149894 2.389701 13 H 8.205528 9.129660 4.489959 4.774725 3.342562 14 H 6.948754 8.105677 3.933529 4.571126 2.655085 15 H 7.435088 8.484698 3.940642 4.583770 2.653958 16 H 6.893252 7.452844 2.638774 2.629059 2.070668 17 H 6.366666 7.018807 2.626659 2.605685 2.070936 18 H 3.082351 4.186237 2.202963 3.319715 2.480480 19 C 3.359624 2.710065 4.731426 5.026742 5.809170 20 H 4.185151 3.721521 4.647537 4.931912 5.666808 21 H 3.629503 3.029473 5.687747 6.070098 6.683778 22 H 3.724529 2.555335 5.002905 5.048020 6.217897 23 H 3.343062 2.910183 2.637550 2.576379 3.950759 11 12 13 14 15 11 C 0.000000 12 C 1.513149 0.000000 13 H 2.143528 1.092376 0.000000 14 H 2.160516 1.091521 1.769961 0.000000 15 H 2.160547 1.091504 1.769944 1.770813 0.000000 16 H 1.091529 2.172893 2.510973 3.079310 2.522259 17 H 1.091392 2.173559 2.512266 2.522628 3.079739 18 H 3.925863 4.640901 5.693788 4.601583 4.600133 19 C 7.059898 8.171871 9.112778 8.336691 8.137788 20 H 6.861036 7.952389 8.867573 8.238869 7.812571 21 H 7.993666 9.025042 10.003414 9.127727 8.939422 22 H 7.357876 8.594219 9.472784 8.789927 8.666672 23 H 4.961730 6.285093 7.100905 6.522150 6.504594 16 17 18 19 20 16 H 0.000000 17 H 1.762326 0.000000 18 H 4.387700 4.387737 0.000000 19 C 7.103602 7.327926 3.925338 0.000000 20 H 6.767376 7.251545 3.967856 1.090272 0.000000 21 H 8.084164 8.289293 4.581249 1.091020 1.767029 22 H 7.351700 7.494305 4.607120 1.102916 1.780304 23 H 4.997008 5.018143 3.067236 2.597022 2.785325 21 22 23 21 H 0.000000 22 H 1.779184 0.000000 23 H 3.649162 2.494499 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9351396 0.4606164 0.4429950 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7711700873 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000563 -0.002276 0.000484 Rot= 1.000000 -0.000234 0.000005 -0.000164 Ang= -0.03 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 Symmetry not 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) = -479.906296529 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671213 0.002352807 -0.001085240 2 6 -0.002076030 -0.004148309 0.000903356 3 7 -0.000435453 0.003052301 0.002187253 4 6 0.000873396 -0.001201051 -0.002024325 5 1 -0.000001317 -0.000006558 -0.000024580 6 1 0.000019051 0.000009629 -0.000016164 7 1 -0.000013088 -0.000032236 -0.000001644 8 6 0.000076759 -0.000047883 0.000097344 9 8 -0.000039482 0.000001743 0.000025484 10 8 -0.000004747 0.000050656 -0.000126951 11 6 0.000018223 -0.000073278 0.000057527 12 6 -0.000007647 -0.000001464 -0.000008482 13 1 0.000002048 0.000000765 -0.000002215 14 1 -0.000000151 -0.000002462 -0.000002402 15 1 0.000000563 0.000001216 0.000001123 16 1 0.000002875 0.000025861 -0.000001892 17 1 0.000003916 0.000009114 -0.000020335 18 1 -0.000029837 0.000004258 -0.000033385 19 6 -0.000154358 0.000020490 0.000106886 20 1 0.000026472 -0.000021186 -0.000002340 21 1 0.000014992 -0.000022581 0.000015601 22 1 0.000044299 -0.000012140 -0.000026389 23 1 0.000008304 0.000040309 -0.000018229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148309 RMS 0.000872531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003128446 RMS 0.000460589 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 DE= -2.02D-05 DEPred=-1.89D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.4449D+00 1.6912D-01 Trust test= 1.06D+00 RLast= 5.64D-02 DXMaxT set to 8.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00367 0.00574 0.00651 0.01192 Eigenvalues --- 0.01601 0.01851 0.02056 0.02180 0.02583 Eigenvalues --- 0.05359 0.05653 0.05748 0.05819 0.07073 Eigenvalues --- 0.07268 0.07530 0.07554 0.07764 0.11261 Eigenvalues --- 0.12159 0.13631 0.14867 0.15151 0.15795 Eigenvalues --- 0.16000 0.16004 0.16134 0.16443 0.16493 Eigenvalues --- 0.16941 0.17419 0.18831 0.20018 0.21560 Eigenvalues --- 0.22185 0.22591 0.24961 0.25134 0.27759 Eigenvalues --- 0.30924 0.33245 0.33991 0.34231 0.34411 Eigenvalues --- 0.34453 0.34548 0.34605 0.34608 0.34618 Eigenvalues --- 0.34650 0.35115 0.35205 0.35485 0.36090 Eigenvalues --- 0.38522 0.39727 0.40825 0.48254 0.53639 Eigenvalues --- 0.56515 0.960971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25991901D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98780 0.01220 Iteration 1 RMS(Cart)= 0.00137871 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51836 0.00013 -0.00001 0.00022 0.00021 2.51857 R2 2.78901 -0.00006 0.00001 -0.00018 -0.00017 2.78884 R3 2.04557 -0.00001 -0.00000 -0.00000 -0.00000 2.04556 R4 2.67938 -0.00021 0.00001 -0.00054 -0.00053 2.67885 R5 2.06632 0.00001 0.00000 0.00007 0.00007 2.06639 R6 2.77656 -0.00006 0.00002 -0.00025 -0.00024 2.77632 R7 2.76565 0.00011 0.00001 0.00019 0.00020 2.76585 R8 2.06256 -0.00001 -0.00000 -0.00000 -0.00001 2.06255 R9 2.05861 0.00002 0.00000 0.00003 0.00003 2.05864 R10 2.08210 -0.00003 -0.00000 -0.00003 -0.00004 2.08207 R11 2.28779 0.00004 -0.00000 0.00005 0.00004 2.28783 R12 2.55767 0.00009 -0.00000 0.00018 0.00017 2.55785 R13 2.73222 -0.00004 0.00001 -0.00008 -0.00007 2.73215 R14 2.85944 0.00001 0.00000 0.00003 0.00003 2.85947 R15 2.06269 -0.00001 0.00000 -0.00005 -0.00005 2.06264 R16 2.06243 0.00001 -0.00000 0.00004 0.00004 2.06248 R17 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R18 2.06268 0.00000 -0.00000 -0.00000 -0.00000 2.06267 R19 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R20 2.06032 -0.00001 0.00000 -0.00004 -0.00004 2.06028 R21 2.06173 0.00003 -0.00000 0.00010 0.00010 2.06183 R22 2.08421 -0.00004 -0.00000 -0.00008 -0.00008 2.08413 A1 2.10892 -0.00001 -0.00000 -0.00006 -0.00007 2.10886 A2 2.11369 0.00005 0.00001 0.00034 0.00035 2.11404 A3 2.06057 -0.00004 -0.00001 -0.00027 -0.00028 2.06029 A4 2.14968 0.00012 -0.00003 0.00075 0.00072 2.15040 A5 2.07626 0.00000 0.00000 -0.00033 -0.00033 2.07594 A6 2.05637 -0.00005 0.00002 -0.00039 -0.00037 2.05600 A7 1.95815 -0.00020 0.00002 0.00015 0.00017 1.95831 A8 1.93867 -0.00024 0.00001 -0.00001 -0.00000 1.93867 A9 1.93415 0.00131 -0.00003 0.00020 0.00017 1.93432 A10 1.90076 -0.00000 -0.00003 0.00009 0.00006 1.90082 A11 1.91619 0.00003 0.00001 0.00011 0.00012 1.91631 A12 1.96454 -0.00003 0.00001 -0.00025 -0.00024 1.96429 A13 1.89344 -0.00002 0.00001 -0.00003 -0.00002 1.89342 A14 1.89229 0.00002 0.00000 -0.00000 0.00000 1.89229 A15 1.89528 0.00001 0.00001 0.00008 0.00009 1.89538 A16 2.20134 -0.00001 -0.00001 0.00002 0.00002 2.20136 A17 1.92984 0.00001 -0.00000 0.00004 0.00004 1.92987 A18 2.15197 0.00000 0.00001 -0.00006 -0.00005 2.15192 A19 2.02473 0.00003 0.00001 0.00011 0.00012 2.02486 A20 1.87980 0.00001 0.00001 0.00004 0.00004 1.87984 A21 1.89512 0.00000 0.00000 0.00011 0.00011 1.89523 A22 1.89563 0.00000 -0.00000 -0.00001 -0.00001 1.89562 A23 1.95574 0.00000 -0.00000 0.00008 0.00008 1.95582 A24 1.95683 -0.00001 -0.00000 -0.00015 -0.00015 1.95668 A25 1.87921 -0.00000 -0.00000 -0.00006 -0.00006 1.87915 A26 1.91380 0.00000 0.00000 0.00002 0.00002 1.91382 A27 1.93829 0.00000 -0.00000 0.00003 0.00003 1.93832 A28 1.93835 -0.00000 -0.00000 -0.00002 -0.00003 1.93833 A29 1.88987 -0.00000 -0.00000 -0.00002 -0.00002 1.88985 A30 1.88987 0.00000 -0.00000 0.00001 0.00001 1.88988 A31 1.89231 -0.00000 0.00000 -0.00001 -0.00001 1.89230 A32 1.91594 0.00000 0.00002 0.00005 0.00007 1.91601 A33 1.90457 0.00000 0.00001 -0.00003 -0.00003 1.90455 A34 1.96727 -0.00003 -0.00002 -0.00014 -0.00016 1.96711 A35 1.88859 -0.00002 -0.00000 -0.00013 -0.00013 1.88846 A36 1.89423 0.00004 -0.00000 0.00033 0.00033 1.89456 A37 1.89154 0.00000 0.00001 -0.00009 -0.00008 1.89146 D1 -3.13470 0.00080 -0.00010 -0.00035 -0.00045 -3.13515 D2 0.05302 -0.00084 0.00014 -0.00129 -0.00115 0.05188 D3 0.00893 0.00080 -0.00012 -0.00055 -0.00067 0.00825 D4 -3.08653 -0.00084 0.00012 -0.00149 -0.00137 -3.08790 D5 0.01422 -0.00003 0.00004 -0.00335 -0.00331 0.01091 D6 -3.11811 -0.00002 0.00004 -0.00326 -0.00321 -3.12132 D7 -3.12935 -0.00003 0.00006 -0.00315 -0.00309 -3.13244 D8 0.02151 -0.00002 0.00006 -0.00306 -0.00300 0.01851 D9 1.67552 -0.00313 -0.00000 0.00000 -0.00000 1.67552 D10 -2.43206 -0.00174 -0.00002 0.00036 0.00034 -2.43172 D11 -1.51172 -0.00150 -0.00024 0.00093 0.00069 -1.51103 D12 0.66390 -0.00012 -0.00026 0.00129 0.00103 0.66493 D13 -3.05799 0.00027 0.00017 0.00159 0.00176 -3.05623 D14 -0.98720 0.00027 0.00017 0.00167 0.00184 -0.98536 D15 1.12623 0.00027 0.00019 0.00168 0.00187 1.12810 D16 1.04709 -0.00025 0.00017 0.00134 0.00151 1.04860 D17 3.11788 -0.00026 0.00016 0.00143 0.00159 3.11947 D18 -1.05188 -0.00025 0.00018 0.00144 0.00162 -1.05025 D19 1.00644 -0.00025 -0.00013 -0.00089 -0.00102 1.00542 D20 3.07347 -0.00027 -0.00011 -0.00103 -0.00114 3.07233 D21 -1.10731 -0.00028 -0.00012 -0.00126 -0.00137 -1.10868 D22 -3.08765 0.00028 -0.00012 -0.00056 -0.00068 -3.08833 D23 -1.02062 0.00026 -0.00011 -0.00070 -0.00081 -1.02142 D24 1.08179 0.00025 -0.00011 -0.00093 -0.00103 1.08075 D25 3.13210 -0.00001 -0.00001 -0.00040 -0.00042 3.13169 D26 -0.00054 0.00000 -0.00000 -0.00032 -0.00032 -0.00086 D27 3.12704 0.00002 -0.00006 0.00386 0.00380 3.13084 D28 -1.03478 0.00003 -0.00006 0.00404 0.00398 -1.03080 D29 1.00405 0.00003 -0.00006 0.00402 0.00397 1.00801 D30 3.14033 0.00000 -0.00000 0.00026 0.00026 3.14060 D31 -1.05490 0.00000 0.00000 0.00027 0.00027 -1.05463 D32 1.05235 0.00000 -0.00000 0.00026 0.00025 1.05260 D33 1.05715 -0.00001 -0.00001 0.00006 0.00005 1.05721 D34 -3.13808 -0.00001 -0.00000 0.00007 0.00006 -3.13802 D35 -1.03083 -0.00001 -0.00001 0.00005 0.00005 -1.03079 D36 -1.05839 0.00000 0.00000 0.00019 0.00019 -1.05820 D37 1.02956 0.00000 0.00000 0.00019 0.00019 1.02975 D38 3.13681 0.00000 -0.00000 0.00018 0.00018 3.13699 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007463 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-6.281132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003169 -0.230680 -0.050351 2 6 0 0.220914 0.134304 1.212841 3 7 0 1.304360 -0.353275 1.986121 4 6 0 2.453920 0.561440 1.969999 5 1 0 3.283324 0.096645 2.506033 6 1 0 2.765843 0.743909 0.942297 7 1 0 2.230294 1.529385 2.446443 8 6 0 -1.137826 0.316518 -0.809733 9 8 0 -1.948708 1.117448 -0.401440 10 8 0 -1.176765 -0.210931 -2.055682 11 6 0 -2.261343 0.236957 -2.900311 12 6 0 -2.116137 -0.451793 -4.239793 13 1 0 -2.923077 -0.135762 -4.904818 14 1 0 -1.164884 -0.197160 -4.710641 15 1 0 -2.167473 -1.536606 -4.130600 16 1 0 -3.206426 -0.009424 -2.412974 17 1 0 -2.207828 1.323436 -2.989118 18 1 0 0.654733 -0.936737 -0.549024 19 6 0 0.884984 -0.637893 3.359187 20 1 0 0.067300 -1.359007 3.353236 21 1 0 1.721929 -1.076173 3.904965 22 1 0 0.552758 0.264847 3.898649 23 1 0 -0.488313 0.810551 1.698020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332772 0.000000 3 N 2.419783 1.417587 0.000000 4 C 3.273447 2.396257 1.469167 0.000000 5 H 4.171530 3.324473 2.095002 1.091457 0.000000 6 H 3.093145 2.630870 2.104594 1.089386 1.769747 7 H 3.780463 2.739641 2.147943 1.101782 1.779091 8 C 1.475789 2.443395 3.772227 4.548355 5.530752 9 O 2.398027 2.877453 4.294872 5.031501 6.072034 10 O 2.326797 3.571545 4.744725 5.475814 6.387193 11 C 3.670009 4.805222 6.077815 6.786672 7.745423 12 C 4.700188 5.961253 7.104331 7.776476 8.658010 13 H 5.669019 6.883558 8.087249 8.755644 9.669237 14 H 4.804557 6.092450 7.139199 7.635586 8.482527 15 H 4.802662 6.086764 7.132193 7.935766 8.742059 16 H 3.991545 4.991377 6.310108 7.181633 8.144000 17 H 3.992509 4.996927 6.316631 6.848750 7.864760 18 H 1.082464 2.107012 2.681307 3.439054 4.160618 19 C 3.545190 2.375727 1.463623 2.414498 2.649425 20 H 3.586313 2.614357 2.100194 3.361163 3.630356 21 H 4.394715 3.311469 2.092583 2.638499 2.402179 22 H 4.017736 2.709378 2.145867 2.724348 3.069798 23 H 2.093447 1.093486 2.156657 2.965259 3.922727 6 7 8 9 10 6 H 0.000000 7 H 1.779393 0.000000 8 C 4.300105 4.839211 0.000000 9 O 4.916518 5.073873 1.210670 0.000000 10 O 5.044180 5.908120 1.353554 2.257654 0.000000 11 C 6.347853 7.101617 2.374687 2.667838 1.445792 12 C 7.219245 8.217195 3.648658 4.150121 2.389723 13 H 8.205266 9.130772 4.490145 4.774971 3.342579 14 H 6.949240 8.107530 3.934677 4.572941 2.655021 15 H 7.434558 8.485173 3.939848 4.582412 2.654092 16 H 6.891542 7.452502 2.637371 2.626397 2.070697 17 H 6.366261 7.020304 2.628404 2.608764 2.070912 18 H 3.083082 4.187718 2.202700 3.319543 2.480160 19 C 3.359816 2.709253 4.731020 5.025271 5.809812 20 H 4.185333 3.720702 4.646506 4.928966 5.667642 21 H 3.630406 3.028968 5.687368 6.068827 6.684338 22 H 3.723877 2.553837 5.002960 5.047280 6.218656 23 H 3.341420 2.909928 2.637188 2.575786 3.950654 11 12 13 14 15 11 C 0.000000 12 C 1.513167 0.000000 13 H 2.143562 1.092377 0.000000 14 H 2.160550 1.091521 1.769949 0.000000 15 H 2.160544 1.091502 1.769949 1.770804 0.000000 16 H 1.091505 2.172945 2.511083 3.079352 2.522291 17 H 1.091415 2.173485 2.512120 2.522615 3.079684 18 H 3.925508 4.640546 5.693438 4.601851 4.599171 19 C 7.060174 8.172262 9.113027 8.337765 8.137696 20 H 6.861234 7.952643 8.867590 8.239799 7.812398 21 H 7.993907 9.025390 10.003636 9.128801 8.939225 22 H 7.358384 8.594814 9.473276 8.791111 8.666819 23 H 4.961582 6.284978 7.100779 6.522589 6.503964 16 17 18 19 20 16 H 0.000000 17 H 1.762287 0.000000 18 H 4.386658 4.388245 0.000000 19 C 7.102989 7.328934 3.926378 0.000000 20 H 6.766670 7.252390 3.968756 1.090251 0.000000 21 H 8.083500 8.290325 4.582179 1.091072 1.766974 22 H 7.351413 7.495518 4.608254 1.102875 1.780462 23 H 4.996075 5.018869 3.067373 2.596808 2.784856 21 22 23 21 H 0.000000 22 H 1.779138 0.000000 23 H 3.649041 2.494873 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9356305 0.4606359 0.4429368 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7686416266 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000107 -0.000252 0.000198 Rot= 1.000000 -0.000201 0.000008 -0.000328 Ang= -0.04 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) = -479.906297324 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001748972 0.002340260 -0.000971755 2 6 -0.002249270 -0.004023119 0.000772028 3 7 -0.000364883 0.002886735 0.002214470 4 6 0.000906522 -0.001191887 -0.002000081 5 1 0.000005004 -0.000003319 -0.000014732 6 1 0.000010850 0.000001294 -0.000002700 7 1 0.000000390 -0.000002422 -0.000009833 8 6 0.000003126 0.000010472 0.000042664 9 8 -0.000008693 -0.000010614 -0.000004799 10 8 0.000005986 0.000030884 -0.000065565 11 6 0.000009915 -0.000050190 0.000050235 12 6 -0.000000954 -0.000000702 -0.000001720 13 1 0.000001171 0.000001833 0.000001272 14 1 0.000000984 -0.000001674 -0.000001720 15 1 0.000000044 0.000000155 0.000001358 16 1 -0.000000060 0.000016209 0.000000276 17 1 0.000006004 0.000010167 -0.000013021 18 1 -0.000014731 -0.000009839 -0.000004754 19 6 -0.000053445 0.000020815 0.000067484 20 1 0.000012427 -0.000008678 -0.000008593 21 1 0.000002429 -0.000005836 -0.000005044 22 1 0.000012143 -0.000006698 -0.000016910 23 1 -0.000033932 -0.000003847 -0.000028560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023119 RMS 0.000859376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003112065 RMS 0.000456922 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 4 DE= -7.95D-07 DEPred=-6.28D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.08D-02 DXMaxT set to 8.59D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00263 0.00375 0.00415 0.00578 0.01194 Eigenvalues --- 0.01655 0.01846 0.02109 0.02190 0.02714 Eigenvalues --- 0.05353 0.05651 0.05736 0.05819 0.06984 Eigenvalues --- 0.07278 0.07549 0.07569 0.07766 0.11263 Eigenvalues --- 0.12046 0.13631 0.14186 0.15117 0.15777 Eigenvalues --- 0.16000 0.16001 0.16134 0.16382 0.16477 Eigenvalues --- 0.16879 0.17704 0.18943 0.20870 0.21428 Eigenvalues --- 0.22195 0.23095 0.24983 0.25309 0.28042 Eigenvalues --- 0.30898 0.32766 0.33999 0.34251 0.34409 Eigenvalues --- 0.34448 0.34548 0.34576 0.34615 0.34616 Eigenvalues --- 0.34655 0.35108 0.35209 0.35490 0.36094 Eigenvalues --- 0.38166 0.39965 0.40731 0.48496 0.53793 Eigenvalues --- 0.56813 0.961671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.27955609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66594 -0.62483 -0.04111 Iteration 1 RMS(Cart)= 0.00121391 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51857 -0.00001 0.00017 -0.00017 0.00000 2.51858 R2 2.78884 -0.00002 -0.00015 0.00005 -0.00009 2.78874 R3 2.04556 -0.00000 0.00000 -0.00000 0.00000 2.04556 R4 2.67885 -0.00005 -0.00039 0.00012 -0.00027 2.67858 R5 2.06639 0.00001 0.00004 -0.00000 0.00004 2.06643 R6 2.77632 -0.00000 -0.00022 0.00017 -0.00004 2.77628 R7 2.76585 0.00004 0.00008 0.00008 0.00016 2.76601 R8 2.06255 -0.00000 0.00001 -0.00002 -0.00002 2.06254 R9 2.05864 0.00001 0.00002 -0.00001 0.00001 2.05865 R10 2.08207 -0.00001 -0.00001 -0.00000 -0.00002 2.08205 R11 2.28783 -0.00000 0.00004 -0.00004 0.00001 2.28784 R12 2.55785 0.00002 0.00012 -0.00004 0.00008 2.55793 R13 2.73215 -0.00004 -0.00007 -0.00005 -0.00012 2.73203 R14 2.85947 0.00000 0.00002 -0.00001 0.00001 2.85948 R15 2.06264 -0.00000 -0.00003 -0.00000 -0.00003 2.06261 R16 2.06248 0.00001 0.00003 0.00002 0.00006 2.06253 R17 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R18 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06268 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06028 -0.00000 -0.00004 0.00001 -0.00002 2.06025 R21 2.06183 0.00000 0.00007 -0.00005 0.00002 2.06185 R22 2.08413 -0.00002 -0.00004 -0.00002 -0.00006 2.08407 A1 2.10886 -0.00000 -0.00004 0.00004 0.00000 2.10886 A2 2.11404 0.00001 0.00020 -0.00005 0.00014 2.11419 A3 2.06029 -0.00001 -0.00016 0.00001 -0.00015 2.06014 A4 2.15040 -0.00000 0.00059 -0.00047 0.00012 2.15051 A5 2.07594 0.00003 -0.00022 -0.00007 -0.00029 2.07565 A6 2.05600 0.00004 -0.00032 0.00049 0.00017 2.05617 A7 1.95831 -0.00018 0.00005 0.00014 0.00019 1.95850 A8 1.93867 -0.00024 -0.00004 -0.00017 -0.00021 1.93846 A9 1.93432 0.00128 0.00022 -0.00027 -0.00005 1.93426 A10 1.90082 0.00000 0.00015 -0.00015 -0.00001 1.90082 A11 1.91631 0.00001 0.00004 0.00002 0.00007 1.91637 A12 1.96429 0.00000 -0.00018 0.00018 -0.00000 1.96429 A13 1.89342 -0.00001 -0.00004 -0.00007 -0.00011 1.89331 A14 1.89229 0.00001 -0.00001 0.00007 0.00006 1.89235 A15 1.89538 -0.00001 0.00004 -0.00006 -0.00002 1.89536 A16 2.20136 0.00002 0.00004 0.00004 0.00008 2.20143 A17 1.92987 -0.00001 0.00004 -0.00008 -0.00004 1.92983 A18 2.15192 -0.00000 -0.00007 0.00004 -0.00004 2.15188 A19 2.02486 -0.00001 0.00005 -0.00008 -0.00003 2.02483 A20 1.87984 -0.00000 0.00001 0.00000 0.00001 1.87985 A21 1.89523 0.00001 0.00006 0.00009 0.00015 1.89538 A22 1.89562 0.00000 -0.00000 -0.00004 -0.00005 1.89557 A23 1.95582 0.00000 0.00006 0.00003 0.00009 1.95591 A24 1.95668 -0.00001 -0.00010 -0.00006 -0.00016 1.95653 A25 1.87915 -0.00000 -0.00003 -0.00001 -0.00004 1.87910 A26 1.91382 -0.00000 0.00000 -0.00001 -0.00001 1.91382 A27 1.93832 0.00000 0.00002 0.00002 0.00004 1.93835 A28 1.93833 -0.00000 -0.00001 -0.00002 -0.00003 1.93829 A29 1.88985 -0.00000 -0.00001 0.00000 -0.00001 1.88984 A30 1.88988 0.00000 0.00001 0.00001 0.00002 1.88989 A31 1.89230 -0.00000 -0.00001 0.00000 -0.00001 1.89230 A32 1.91601 -0.00001 -0.00001 -0.00004 -0.00005 1.91597 A33 1.90455 -0.00001 -0.00004 -0.00004 -0.00008 1.90447 A34 1.96711 -0.00001 -0.00003 -0.00003 -0.00006 1.96705 A35 1.88846 -0.00000 -0.00008 0.00000 -0.00008 1.88838 A36 1.89456 0.00002 0.00023 -0.00001 0.00023 1.89479 A37 1.89146 0.00001 -0.00008 0.00012 0.00004 1.89150 D1 -3.13515 0.00082 0.00004 0.00023 0.00026 -3.13489 D2 0.05188 -0.00080 -0.00124 0.00141 0.00016 0.05204 D3 0.00825 0.00082 -0.00005 0.00016 0.00011 0.00837 D4 -3.08790 -0.00080 -0.00133 0.00134 0.00002 -3.08789 D5 0.01091 -0.00001 -0.00233 -0.00006 -0.00239 0.00852 D6 -3.12132 -0.00000 -0.00229 -0.00001 -0.00230 -3.12362 D7 -3.13244 -0.00001 -0.00225 0.00000 -0.00225 -3.13469 D8 0.01851 -0.00000 -0.00221 0.00006 -0.00215 0.01636 D9 1.67552 -0.00311 -0.00000 0.00000 -0.00000 1.67551 D10 -2.43172 -0.00175 0.00029 -0.00038 -0.00009 -2.43181 D11 -1.51103 -0.00151 0.00127 -0.00118 0.00009 -1.51094 D12 0.66493 -0.00014 0.00156 -0.00156 -0.00000 0.66492 D13 -3.05623 0.00027 0.00059 -0.00034 0.00025 -3.05598 D14 -0.98536 0.00026 0.00066 -0.00051 0.00015 -0.98521 D15 1.12810 0.00026 0.00061 -0.00044 0.00017 1.12828 D16 1.04860 -0.00025 0.00044 -0.00002 0.00042 1.04902 D17 3.11947 -0.00027 0.00051 -0.00019 0.00032 3.11980 D18 -1.05025 -0.00027 0.00047 -0.00012 0.00035 -1.04991 D19 1.00542 -0.00026 -0.00025 0.00052 0.00027 1.00570 D20 3.07233 -0.00027 -0.00037 0.00048 0.00010 3.07243 D21 -1.10868 -0.00027 -0.00052 0.00058 0.00006 -1.10862 D22 -3.08833 0.00027 -0.00006 0.00038 0.00033 -3.08800 D23 -1.02142 0.00027 -0.00018 0.00034 0.00015 -1.02127 D24 1.08075 0.00027 -0.00033 0.00044 0.00011 1.08086 D25 3.13169 -0.00001 -0.00024 -0.00018 -0.00042 3.13127 D26 -0.00086 0.00000 -0.00020 -0.00013 -0.00033 -0.00119 D27 3.13084 0.00002 0.00273 0.00099 0.00372 3.13456 D28 -1.03080 0.00002 0.00284 0.00108 0.00392 -1.02687 D29 1.00801 0.00002 0.00284 0.00109 0.00393 1.01194 D30 3.14060 0.00000 0.00018 0.00015 0.00032 3.14092 D31 -1.05463 0.00000 0.00018 0.00015 0.00033 -1.05430 D32 1.05260 0.00000 0.00017 0.00015 0.00033 1.05293 D33 1.05721 -0.00000 0.00006 0.00002 0.00008 1.05728 D34 -3.13802 -0.00000 0.00006 0.00003 0.00009 -3.13794 D35 -1.03079 -0.00000 0.00005 0.00003 0.00008 -1.03071 D36 -1.05820 0.00000 0.00012 0.00006 0.00018 -1.05802 D37 1.02975 0.00000 0.00012 0.00007 0.00019 1.02994 D38 3.13699 0.00000 0.00012 0.00007 0.00018 3.13717 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004769 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-2.090730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002917 -0.231189 -0.050202 2 6 0 0.220809 0.133799 1.212966 3 7 0 1.304449 -0.353278 1.986026 4 6 0 2.453753 0.561721 1.969910 5 1 0 3.283372 0.097002 2.505659 6 1 0 2.765543 0.744497 0.942218 7 1 0 2.229949 1.529506 2.446576 8 6 0 -1.138222 0.315860 -0.809378 9 8 0 -1.950537 1.114924 -0.400270 10 8 0 -1.175555 -0.209453 -2.056326 11 6 0 -2.260386 0.238091 -2.900707 12 6 0 -2.116332 -0.452055 -4.239602 13 1 0 -2.923343 -0.136039 -4.904547 14 1 0 -1.165110 -0.198629 -4.711165 15 1 0 -2.168455 -1.536718 -4.129312 16 1 0 -3.205354 -0.007099 -2.412588 17 1 0 -2.206240 1.324465 -2.990771 18 1 0 0.654487 -0.937041 -0.549160 19 6 0 0.885091 -0.637872 3.359192 20 1 0 0.067827 -1.359442 3.353268 21 1 0 1.722242 -1.075728 3.905015 22 1 0 0.552537 0.264832 3.898443 23 1 0 -0.488697 0.809847 1.698062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332775 0.000000 3 N 2.419735 1.417442 0.000000 4 C 3.273555 2.396272 1.469143 0.000000 5 H 4.171513 3.324409 2.094971 1.091448 0.000000 6 H 3.093374 2.630956 2.104624 1.089391 1.769673 7 H 3.780690 2.739787 2.147914 1.101774 1.779118 8 C 1.475740 2.443356 3.772091 4.548315 5.530629 9 O 2.398030 2.877478 4.294760 5.032053 6.072428 10 O 2.326758 3.571544 4.744652 5.475141 6.386521 11 C 3.669897 4.805155 6.077658 6.786071 7.744801 12 C 4.700113 5.961204 7.104220 7.776340 8.657760 13 H 5.668926 6.883493 8.087115 8.755467 9.668959 14 H 4.805197 6.093161 7.139678 7.636169 8.482861 15 H 4.801916 6.085980 7.131546 7.935286 8.741527 16 H 3.990499 4.990299 6.309197 7.180205 8.142699 17 H 3.993417 4.997966 6.317299 6.848772 7.864683 18 H 1.082465 2.107099 2.681492 3.439384 4.160793 19 C 3.545080 2.375507 1.463707 2.414503 2.649586 20 H 3.586192 2.614204 2.100226 3.361129 3.630343 21 H 4.394664 3.311251 2.092607 2.638366 2.402211 22 H 4.017452 2.709059 2.145873 2.724336 3.070094 23 H 2.093291 1.093507 2.156654 2.965380 3.922864 6 7 8 9 10 6 H 0.000000 7 H 1.779380 0.000000 8 C 4.300139 4.839292 0.000000 9 O 4.917408 5.074728 1.210673 0.000000 10 O 5.043168 5.907416 1.353597 2.257674 0.000000 11 C 6.347006 7.101006 2.374649 2.667776 1.445729 12 C 7.219120 8.217159 3.648675 4.150106 2.389688 13 H 8.205086 9.130688 4.490132 4.774911 3.342532 14 H 6.949839 8.108399 3.935653 4.574509 2.654882 15 H 7.434292 8.484691 3.938958 4.580879 2.654196 16 H 6.889937 7.450848 2.635834 2.623533 2.070737 17 H 6.365799 7.020438 2.629910 2.611511 2.070846 18 H 3.083559 4.188123 2.202562 3.319470 2.479917 19 C 3.359882 2.709066 4.730790 5.024603 5.810133 20 H 4.185378 3.720603 4.646376 4.928015 5.668525 21 H 3.630408 3.028541 5.687202 6.068257 6.684703 22 H 3.723808 2.553631 5.002484 5.046481 6.218563 23 H 3.341504 2.910192 2.636885 2.575470 3.950465 11 12 13 14 15 11 C 0.000000 12 C 1.513173 0.000000 13 H 2.143563 1.092376 0.000000 14 H 2.160582 1.091522 1.769943 0.000000 15 H 2.160526 1.091501 1.769958 1.770801 0.000000 16 H 1.091487 2.173002 2.511179 3.079406 2.522308 17 H 1.091445 2.173404 2.511941 2.522603 3.079622 18 H 3.925200 4.640260 5.693143 4.602007 4.598489 19 C 7.060289 8.172193 9.112925 8.338281 8.136938 20 H 6.861843 7.952708 8.867656 8.240309 7.811619 21 H 7.994079 9.025431 10.003643 9.129330 8.938705 22 H 7.358104 8.594450 9.472861 8.791500 8.665693 23 H 4.961296 6.284699 7.100469 6.523247 6.502788 16 17 18 19 20 16 H 0.000000 17 H 1.762268 0.000000 18 H 4.385833 4.388580 0.000000 19 C 7.102328 7.330016 3.926563 0.000000 20 H 6.766656 7.254073 3.968820 1.090238 0.000000 21 H 8.083024 8.291307 4.582468 1.091083 1.766920 22 H 7.350157 7.496329 4.608262 1.102841 1.780569 23 H 4.994504 5.019954 3.067328 2.596640 2.784824 21 22 23 21 H 0.000000 22 H 1.779144 0.000000 23 H 3.648875 2.494572 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9356397 0.4606765 0.4429326 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7751639045 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000062 -0.000036 0.000101 Rot= 1.000000 -0.000154 0.000010 -0.000230 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.906297569 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001770475 0.002327655 -0.000975761 2 6 -0.002314510 -0.003974065 0.000697414 3 7 -0.000356576 0.002843321 0.002306714 4 6 0.000917614 -0.001184804 -0.002017359 5 1 0.000005336 -0.000002352 -0.000003749 6 1 0.000000848 -0.000000882 -0.000005349 7 1 0.000001521 0.000000930 -0.000006661 8 6 -0.000028615 0.000004296 0.000017632 9 8 0.000008362 -0.000003894 -0.000010562 10 8 0.000001319 0.000014301 -0.000022836 11 6 0.000002481 -0.000021569 0.000019832 12 6 -0.000001385 -0.000000329 -0.000001473 13 1 0.000000695 0.000000601 0.000000604 14 1 0.000000633 -0.000000747 -0.000000145 15 1 -0.000000179 -0.000001080 0.000000122 16 1 0.000001788 0.000006962 0.000001342 17 1 0.000002609 0.000006596 -0.000007168 18 1 0.000003247 0.000002146 0.000000308 19 6 0.000008795 -0.000006190 0.000036376 20 1 -0.000002741 0.000000785 -0.000004243 21 1 -0.000002390 0.000000692 -0.000002388 22 1 -0.000001178 -0.000003390 -0.000009684 23 1 -0.000018146 -0.000008982 -0.000012967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974065 RMS 0.000859682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003113465 RMS 0.000456969 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 4 5 DE= -2.45D-07 DEPred=-2.09D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.22D-03 DXMaxT set to 8.59D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00263 0.00334 0.00382 0.00579 0.01204 Eigenvalues --- 0.01620 0.01847 0.02070 0.02183 0.02741 Eigenvalues --- 0.05345 0.05650 0.05728 0.05819 0.07031 Eigenvalues --- 0.07280 0.07542 0.07571 0.07801 0.11257 Eigenvalues --- 0.12110 0.13630 0.13977 0.15130 0.15796 Eigenvalues --- 0.16000 0.16001 0.16134 0.16372 0.16495 Eigenvalues --- 0.16855 0.17597 0.18995 0.20877 0.21686 Eigenvalues --- 0.22195 0.23601 0.24966 0.25350 0.28125 Eigenvalues --- 0.30939 0.33064 0.34052 0.34260 0.34424 Eigenvalues --- 0.34476 0.34546 0.34572 0.34615 0.34631 Eigenvalues --- 0.34690 0.35098 0.35208 0.35482 0.36115 Eigenvalues --- 0.37898 0.40129 0.40700 0.49353 0.53888 Eigenvalues --- 0.57118 0.961851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.06602212D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42886 -0.42805 -0.00875 0.00794 Iteration 1 RMS(Cart)= 0.00091630 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51858 -0.00000 -0.00000 0.00003 0.00002 2.51860 R2 2.78874 0.00001 -0.00003 0.00006 0.00002 2.78877 R3 2.04556 0.00000 -0.00000 -0.00000 -0.00000 2.04556 R4 2.67858 0.00003 -0.00011 0.00010 -0.00002 2.67856 R5 2.06643 0.00000 0.00002 -0.00001 0.00001 2.06644 R6 2.77628 0.00001 -0.00001 0.00001 0.00000 2.77628 R7 2.76601 0.00002 0.00008 0.00002 0.00009 2.76610 R8 2.06254 0.00000 -0.00001 0.00001 0.00000 2.06254 R9 2.05865 0.00001 0.00000 0.00001 0.00001 2.05866 R10 2.08205 -0.00000 -0.00001 -0.00001 -0.00002 2.08204 R11 2.28784 -0.00001 0.00000 -0.00001 -0.00001 2.28783 R12 2.55793 0.00001 0.00003 0.00000 0.00004 2.55796 R13 2.73203 -0.00002 -0.00005 -0.00002 -0.00006 2.73197 R14 2.85948 0.00000 0.00001 0.00000 0.00001 2.85949 R15 2.06261 -0.00000 -0.00001 -0.00001 -0.00002 2.06259 R16 2.06253 0.00001 0.00002 0.00001 0.00004 2.06257 R17 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R18 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R19 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R20 2.06025 0.00000 -0.00001 0.00001 -0.00000 2.06025 R21 2.06185 -0.00000 0.00001 -0.00002 -0.00001 2.06184 R22 2.08407 -0.00001 -0.00003 -0.00001 -0.00004 2.08403 A1 2.10886 0.00000 0.00000 0.00001 0.00001 2.10886 A2 2.11419 -0.00000 0.00007 -0.00003 0.00004 2.11422 A3 2.06014 0.00000 -0.00007 0.00003 -0.00004 2.06010 A4 2.15051 -0.00002 0.00003 -0.00014 -0.00011 2.15041 A5 2.07565 0.00006 -0.00012 0.00003 -0.00010 2.07555 A6 2.05617 0.00002 0.00009 0.00010 0.00019 2.05636 A7 1.95850 -0.00021 0.00009 0.00000 0.00009 1.95860 A8 1.93846 -0.00021 -0.00008 0.00008 -0.00000 1.93846 A9 1.93426 0.00128 -0.00004 0.00002 -0.00002 1.93424 A10 1.90082 0.00000 -0.00002 0.00003 0.00001 1.90083 A11 1.91637 -0.00001 0.00004 -0.00006 -0.00003 1.91635 A12 1.96429 0.00001 0.00000 0.00003 0.00003 1.96432 A13 1.89331 -0.00000 -0.00004 -0.00002 -0.00006 1.89325 A14 1.89235 0.00000 0.00003 0.00003 0.00006 1.89241 A15 1.89536 -0.00000 -0.00000 -0.00002 -0.00002 1.89534 A16 2.20143 0.00001 0.00003 0.00001 0.00004 2.20147 A17 1.92983 -0.00000 -0.00002 0.00001 -0.00001 1.92982 A18 2.15188 -0.00000 -0.00001 -0.00002 -0.00003 2.15185 A19 2.02483 -0.00001 -0.00001 -0.00001 -0.00001 2.02482 A20 1.87985 -0.00000 0.00001 0.00000 0.00001 1.87986 A21 1.89538 0.00000 0.00007 -0.00000 0.00006 1.89544 A22 1.89557 0.00000 -0.00002 0.00001 -0.00002 1.89556 A23 1.95591 0.00000 0.00004 0.00001 0.00004 1.95595 A24 1.95653 -0.00000 -0.00007 -0.00001 -0.00008 1.95645 A25 1.87910 -0.00000 -0.00002 -0.00000 -0.00002 1.87908 A26 1.91382 -0.00000 -0.00000 -0.00000 -0.00000 1.91381 A27 1.93835 0.00000 0.00001 -0.00000 0.00001 1.93837 A28 1.93829 -0.00000 -0.00002 0.00001 -0.00001 1.93829 A29 1.88984 0.00000 -0.00000 0.00000 -0.00000 1.88984 A30 1.88989 0.00000 0.00001 0.00000 0.00001 1.88990 A31 1.89230 -0.00000 -0.00000 -0.00000 -0.00000 1.89229 A32 1.91597 -0.00001 -0.00001 -0.00004 -0.00005 1.91592 A33 1.90447 0.00000 -0.00003 0.00002 -0.00001 1.90446 A34 1.96705 -0.00001 -0.00004 -0.00001 -0.00005 1.96700 A35 1.88838 0.00000 -0.00004 0.00004 0.00001 1.88839 A36 1.89479 0.00000 0.00009 -0.00005 0.00004 1.89483 A37 1.89150 0.00001 0.00002 0.00003 0.00005 1.89155 D1 -3.13489 0.00081 0.00005 -0.00012 -0.00007 -3.13496 D2 0.05204 -0.00081 0.00016 0.00006 0.00022 0.05226 D3 0.00837 0.00081 -0.00003 -0.00013 -0.00016 0.00821 D4 -3.08789 -0.00081 0.00009 0.00004 0.00012 -3.08776 D5 0.00852 0.00000 -0.00100 0.00057 -0.00043 0.00809 D6 -3.12362 0.00000 -0.00096 0.00052 -0.00043 -3.12405 D7 -3.13469 0.00001 -0.00093 0.00059 -0.00034 -3.13503 D8 0.01636 0.00000 -0.00088 0.00054 -0.00034 0.01602 D9 1.67551 -0.00311 -0.00000 0.00000 -0.00000 1.67551 D10 -2.43181 -0.00175 -0.00005 0.00009 0.00004 -2.43177 D11 -1.51094 -0.00151 -0.00012 -0.00017 -0.00029 -1.51123 D12 0.66492 -0.00014 -0.00017 -0.00008 -0.00025 0.66467 D13 -3.05598 0.00028 0.00022 -0.00002 0.00020 -3.05578 D14 -0.98521 0.00027 0.00017 -0.00006 0.00012 -0.98509 D15 1.12828 0.00027 0.00020 -0.00010 0.00009 1.12837 D16 1.04902 -0.00027 0.00029 -0.00014 0.00015 1.04917 D17 3.11980 -0.00027 0.00025 -0.00018 0.00007 3.11986 D18 -1.04991 -0.00028 0.00027 -0.00022 0.00004 -1.04986 D19 1.00570 -0.00026 0.00003 -0.00017 -0.00013 1.00557 D20 3.07243 -0.00026 -0.00003 -0.00012 -0.00015 3.07228 D21 -1.10862 -0.00026 -0.00005 -0.00007 -0.00012 -1.10874 D22 -3.08800 0.00026 0.00006 -0.00009 -0.00003 -3.08803 D23 -1.02127 0.00026 -0.00000 -0.00005 -0.00005 -1.02131 D24 1.08086 0.00027 -0.00002 0.00001 -0.00002 1.08085 D25 3.13127 0.00000 -0.00019 0.00011 -0.00007 3.13119 D26 -0.00119 -0.00000 -0.00014 0.00006 -0.00008 -0.00127 D27 3.13456 0.00001 0.00156 0.00047 0.00203 3.13659 D28 -1.02687 0.00001 0.00165 0.00048 0.00213 -1.02474 D29 1.01194 0.00001 0.00165 0.00048 0.00213 1.01407 D30 3.14092 0.00000 0.00014 0.00005 0.00019 3.14111 D31 -1.05430 0.00000 0.00014 0.00005 0.00019 -1.05411 D32 1.05293 0.00000 0.00014 0.00005 0.00019 1.05312 D33 1.05728 -0.00000 0.00003 0.00005 0.00008 1.05736 D34 -3.13794 -0.00000 0.00003 0.00005 0.00008 -3.13786 D35 -1.03071 -0.00000 0.00003 0.00005 0.00008 -1.03063 D36 -1.05802 0.00000 0.00008 0.00005 0.00013 -1.05789 D37 1.02994 0.00000 0.00008 0.00005 0.00013 1.03008 D38 3.13717 0.00000 0.00008 0.00005 0.00013 3.13730 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003307 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-4.586300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003075 -0.230832 -0.050284 2 6 0 0.220747 0.133897 1.213011 3 7 0 1.304494 -0.353150 1.985926 4 6 0 2.453638 0.562059 1.970198 5 1 0 3.283383 0.097221 2.505654 6 1 0 2.765361 0.745331 0.942565 7 1 0 2.229697 1.529604 2.447266 8 6 0 -1.138205 0.316021 -0.809411 9 8 0 -1.951094 1.114368 -0.400064 10 8 0 -1.174923 -0.208580 -2.056698 11 6 0 -2.259837 0.238762 -2.901020 12 6 0 -2.116726 -0.452691 -4.239348 13 1 0 -2.923738 -0.136696 -4.904300 14 1 0 -1.165485 -0.200375 -4.711470 15 1 0 -2.169584 -1.537217 -4.128055 16 1 0 -3.204759 -0.005349 -2.412294 17 1 0 -2.205069 1.325033 -2.992181 18 1 0 0.654957 -0.936250 -0.549445 19 6 0 0.885161 -0.638343 3.359028 20 1 0 0.068008 -1.360035 3.352774 21 1 0 1.722371 -1.076302 3.904672 22 1 0 0.552476 0.264116 3.898568 23 1 0 -0.489202 0.809406 1.698216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332788 0.000000 3 N 2.419670 1.417434 0.000000 4 C 3.273574 2.396342 1.469145 0.000000 5 H 4.171434 3.324456 2.094983 1.091450 0.000000 6 H 3.093358 2.630979 2.104612 1.089398 1.769644 7 H 3.780838 2.739938 2.147928 1.101766 1.779153 8 C 1.475752 2.443382 3.772066 4.548418 5.530640 9 O 2.398059 2.877539 4.294812 5.032381 6.072688 10 O 2.326772 3.571580 4.744598 5.475055 6.386318 11 C 3.669876 4.805159 6.077587 6.786026 7.744640 12 C 4.700110 5.961215 7.104131 7.776658 8.657865 13 H 5.668913 6.883495 8.087028 8.755750 9.669048 14 H 4.805530 6.093673 7.139975 7.637018 8.483388 15 H 4.801595 6.085499 7.131059 7.935354 8.741415 16 H 3.990004 4.989621 6.308618 7.179530 8.142034 17 H 3.993917 4.998703 6.317822 6.849153 7.864911 18 H 1.082463 2.107132 2.681419 3.439300 4.160567 19 C 3.545074 2.375540 1.463757 2.414526 2.649674 20 H 3.586101 2.614143 2.100235 3.361130 3.630406 21 H 4.394596 3.311267 2.092643 2.638402 2.402326 22 H 4.017492 2.709099 2.145868 2.724298 3.070166 23 H 2.093247 1.093510 2.156771 2.965715 3.923209 6 7 8 9 10 6 H 0.000000 7 H 1.779367 0.000000 8 C 4.300181 4.839576 0.000000 9 O 4.917702 5.075305 1.210666 0.000000 10 O 5.042951 5.907487 1.353617 2.257669 0.000000 11 C 6.346840 7.101152 2.374627 2.667731 1.445695 12 C 7.219574 8.217766 3.648682 4.150085 2.389674 13 H 8.205465 9.131263 4.490122 4.774865 3.342508 14 H 6.950829 8.109722 3.936175 4.575364 2.654802 15 H 7.434709 8.484923 3.938481 4.580018 2.654270 16 H 6.889189 7.450148 2.634987 2.621928 2.070745 17 H 6.365804 7.021152 2.630739 2.613035 2.070821 18 H 3.083442 4.188140 2.202543 3.319466 2.479874 19 C 3.359911 2.709074 4.730826 5.024651 5.810226 20 H 4.185377 3.720599 4.646278 4.927802 5.668607 21 H 3.630461 3.028557 5.687182 6.068289 6.684697 22 H 3.723759 2.553587 5.002616 5.046685 6.218724 23 H 3.341751 2.910700 2.636821 2.575443 3.950428 11 12 13 14 15 11 C 0.000000 12 C 1.513178 0.000000 13 H 2.143563 1.092375 0.000000 14 H 2.160596 1.091523 1.769942 0.000000 15 H 2.160524 1.091503 1.769962 1.770800 0.000000 16 H 1.091476 2.173029 2.511239 3.079429 2.522310 17 H 1.091465 2.173369 2.511839 2.522610 3.079602 18 H 3.925122 4.640198 5.693076 4.601953 4.598440 19 C 7.060350 8.171971 9.112736 8.338460 8.136084 20 H 6.861847 7.952147 8.867151 8.240045 7.810315 21 H 7.994049 9.025109 10.003358 9.129340 8.937811 22 H 7.358271 8.594423 9.472866 8.792036 8.664935 23 H 4.961225 6.284614 7.100372 6.523886 6.501981 16 17 18 19 20 16 H 0.000000 17 H 1.762262 0.000000 18 H 4.385680 4.388634 0.000000 19 C 7.101851 7.330909 3.926564 0.000000 20 H 6.766253 7.254992 3.968805 1.090237 0.000000 21 H 8.082549 8.292031 4.582373 1.091079 1.766922 22 H 7.349585 7.497467 4.608275 1.102822 1.780581 23 H 4.993432 5.020945 3.067311 2.596758 2.784693 21 22 23 21 H 0.000000 22 H 1.779161 0.000000 23 H 3.649027 2.494791 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9354563 0.4606733 0.4429316 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7734765135 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000054 0.000196 -0.000042 Rot= 1.000000 -0.000050 0.000008 -0.000071 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) = -479.906297630 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001761862 0.002345492 -0.000979004 2 6 -0.002325497 -0.004003745 0.000670376 3 7 -0.000362100 0.002848696 0.002346945 4 6 0.000920418 -0.001188257 -0.002037576 5 1 0.000000931 0.000000459 0.000000973 6 1 -0.000001180 0.000000008 -0.000002572 7 1 0.000001530 0.000001624 -0.000001451 8 6 -0.000016372 -0.000003355 0.000005994 9 8 0.000007241 0.000002833 -0.000003476 10 8 0.000005773 0.000006364 -0.000003495 11 6 -0.000005660 -0.000010179 0.000005988 12 6 -0.000000319 0.000000040 -0.000000545 13 1 0.000000269 0.000000218 -0.000000042 14 1 0.000000357 -0.000000358 0.000000054 15 1 -0.000000171 -0.000000294 0.000000179 16 1 0.000001591 0.000003333 0.000000501 17 1 0.000002014 0.000002336 -0.000003365 18 1 0.000006464 0.000002645 0.000002543 19 6 0.000012965 -0.000006494 0.000003389 20 1 -0.000003388 0.000001699 -0.000000681 21 1 -0.000001022 0.000002388 -0.000000986 22 1 -0.000003667 -0.000000246 -0.000001379 23 1 -0.000002040 -0.000005208 -0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003745 RMS 0.000864916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119625 RMS 0.000457817 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 4 5 6 DE= -6.11D-08 DEPred=-4.59D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.81D-03 DXMaxT set to 8.59D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00264 0.00275 0.00386 0.00580 0.01049 Eigenvalues --- 0.01632 0.01844 0.02090 0.02202 0.02752 Eigenvalues --- 0.05331 0.05651 0.05734 0.05819 0.07077 Eigenvalues --- 0.07282 0.07537 0.07567 0.07762 0.11254 Eigenvalues --- 0.12196 0.13625 0.14500 0.15198 0.15838 Eigenvalues --- 0.15999 0.16001 0.16136 0.16489 0.16579 Eigenvalues --- 0.16893 0.17628 0.19051 0.20383 0.21651 Eigenvalues --- 0.22185 0.22626 0.25017 0.25159 0.28043 Eigenvalues --- 0.30935 0.33080 0.33994 0.34236 0.34410 Eigenvalues --- 0.34459 0.34520 0.34551 0.34614 0.34615 Eigenvalues --- 0.34653 0.35101 0.35225 0.35522 0.36096 Eigenvalues --- 0.38163 0.39927 0.40792 0.48976 0.53693 Eigenvalues --- 0.57307 0.961211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.45867696D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.89632 -1.03612 0.13981 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099581 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51860 -0.00001 0.00002 -0.00003 -0.00001 2.51860 R2 2.78877 0.00000 0.00003 -0.00002 0.00002 2.78878 R3 2.04556 0.00000 -0.00000 0.00000 -0.00000 2.04556 R4 2.67856 0.00003 0.00002 0.00003 0.00006 2.67862 R5 2.06644 -0.00000 0.00000 -0.00001 -0.00001 2.06642 R6 2.77628 0.00000 0.00001 -0.00001 0.00000 2.77628 R7 2.76610 -0.00000 0.00006 -0.00004 0.00002 2.76612 R8 2.06254 0.00000 0.00001 -0.00000 0.00000 2.06254 R9 2.05866 0.00000 0.00001 -0.00000 0.00001 2.05868 R10 2.08204 0.00000 -0.00001 0.00001 -0.00000 2.08203 R11 2.28783 -0.00000 -0.00001 0.00000 -0.00001 2.28782 R12 2.55796 -0.00000 0.00002 -0.00001 0.00001 2.55798 R13 2.73197 -0.00000 -0.00004 0.00002 -0.00002 2.73195 R14 2.85949 0.00000 0.00001 -0.00000 0.00000 2.85950 R15 2.06259 -0.00000 -0.00001 -0.00000 -0.00002 2.06257 R16 2.06257 0.00000 0.00003 -0.00000 0.00002 2.06259 R17 2.06429 -0.00000 -0.00000 0.00000 -0.00000 2.06429 R18 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R19 2.06264 0.00000 0.00000 -0.00000 0.00000 2.06264 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R21 2.06184 -0.00000 -0.00001 -0.00000 -0.00001 2.06183 R22 2.08403 0.00000 -0.00002 0.00002 -0.00001 2.08402 A1 2.10886 -0.00000 0.00001 -0.00001 -0.00001 2.10886 A2 2.11422 -0.00000 0.00001 -0.00003 -0.00002 2.11420 A3 2.06010 0.00001 -0.00002 0.00004 0.00002 2.06012 A4 2.15041 0.00001 -0.00011 0.00001 -0.00010 2.15031 A5 2.07555 0.00006 -0.00005 0.00006 0.00001 2.07556 A6 2.05636 -0.00001 0.00015 -0.00006 0.00009 2.05645 A7 1.95860 -0.00022 0.00006 -0.00008 -0.00002 1.95858 A8 1.93846 -0.00021 0.00003 -0.00002 0.00001 1.93846 A9 1.93424 0.00128 -0.00001 0.00001 -0.00000 1.93424 A10 1.90083 0.00000 0.00001 -0.00000 0.00001 1.90084 A11 1.91635 -0.00000 -0.00003 0.00001 -0.00002 1.91633 A12 1.96432 0.00000 0.00003 0.00001 0.00004 1.96435 A13 1.89325 0.00000 -0.00004 0.00002 -0.00002 1.89323 A14 1.89241 -0.00000 0.00005 -0.00003 0.00001 1.89243 A15 1.89534 -0.00000 -0.00002 -0.00001 -0.00002 1.89532 A16 2.20147 0.00000 0.00002 -0.00002 0.00000 2.20148 A17 1.92982 -0.00000 -0.00001 -0.00001 -0.00002 1.92980 A18 2.15185 0.00000 -0.00002 0.00003 0.00001 2.15187 A19 2.02482 -0.00000 -0.00001 0.00001 0.00000 2.02482 A20 1.87986 0.00000 0.00001 -0.00000 0.00001 1.87987 A21 1.89544 0.00000 0.00004 0.00002 0.00005 1.89549 A22 1.89556 -0.00000 -0.00001 -0.00002 -0.00003 1.89553 A23 1.95595 0.00000 0.00003 0.00001 0.00004 1.95599 A24 1.95645 -0.00000 -0.00005 -0.00001 -0.00006 1.95639 A25 1.87908 0.00000 -0.00001 0.00000 -0.00001 1.87907 A26 1.91381 -0.00000 -0.00000 0.00000 -0.00000 1.91381 A27 1.93837 0.00000 0.00001 0.00000 0.00001 1.93838 A28 1.93829 -0.00000 -0.00000 -0.00001 -0.00001 1.93827 A29 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A30 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A31 1.89229 0.00000 -0.00000 0.00000 -0.00000 1.89229 A32 1.91592 -0.00000 -0.00004 0.00002 -0.00002 1.91590 A33 1.90446 0.00000 0.00001 -0.00000 0.00000 1.90446 A34 1.96700 -0.00000 -0.00004 0.00002 -0.00001 1.96698 A35 1.88839 0.00000 0.00002 0.00001 0.00003 1.88842 A36 1.89483 -0.00000 0.00001 -0.00002 -0.00002 1.89481 A37 1.89155 0.00000 0.00004 -0.00002 0.00003 1.89158 D1 -3.13496 0.00081 -0.00010 0.00009 -0.00001 -3.13496 D2 0.05226 -0.00081 0.00017 -0.00008 0.00010 0.05236 D3 0.00821 0.00081 -0.00016 0.00018 0.00001 0.00822 D4 -3.08776 -0.00081 0.00011 0.00001 0.00012 -3.08764 D5 0.00809 0.00001 -0.00005 0.00041 0.00036 0.00845 D6 -3.12405 0.00000 -0.00007 0.00040 0.00033 -3.12372 D7 -3.13503 0.00001 0.00001 0.00033 0.00034 -3.13469 D8 0.01602 0.00000 -0.00001 0.00032 0.00031 0.01633 D9 1.67551 -0.00312 -0.00000 0.00000 -0.00000 1.67551 D10 -2.43177 -0.00175 0.00005 -0.00006 -0.00001 -2.43178 D11 -1.51123 -0.00151 -0.00027 0.00017 -0.00010 -1.51134 D12 0.66467 -0.00014 -0.00023 0.00011 -0.00012 0.66456 D13 -3.05578 0.00027 0.00014 -0.00013 0.00001 -3.05577 D14 -0.98509 0.00027 0.00009 -0.00010 -0.00002 -0.98511 D15 1.12837 0.00027 0.00006 -0.00009 -0.00003 1.12834 D16 1.04917 -0.00027 0.00007 -0.00006 0.00002 1.04919 D17 3.11986 -0.00027 0.00002 -0.00003 -0.00001 3.11985 D18 -1.04986 -0.00027 -0.00001 -0.00002 -0.00003 -1.04989 D19 1.00557 -0.00026 -0.00016 0.00026 0.00010 1.00567 D20 3.07228 -0.00026 -0.00015 0.00027 0.00012 3.07240 D21 -1.10874 -0.00026 -0.00012 0.00026 0.00015 -1.10860 D22 -3.08803 0.00026 -0.00007 0.00015 0.00008 -3.08794 D23 -1.02131 0.00026 -0.00006 0.00017 0.00010 -1.02121 D24 1.08085 0.00026 -0.00003 0.00016 0.00013 1.08098 D25 3.13119 0.00000 -0.00001 -0.00007 -0.00008 3.13112 D26 -0.00127 -0.00000 -0.00002 -0.00008 -0.00010 -0.00137 D27 3.13659 0.00000 0.00130 0.00012 0.00142 3.13801 D28 -1.02474 0.00001 0.00136 0.00015 0.00150 -1.02324 D29 1.01407 0.00001 0.00136 0.00015 0.00151 1.01558 D30 3.14111 0.00000 0.00012 0.00005 0.00017 3.14128 D31 -1.05411 0.00000 0.00012 0.00005 0.00017 -1.05393 D32 1.05312 0.00000 0.00012 0.00005 0.00017 1.05329 D33 1.05736 -0.00000 0.00006 0.00002 0.00008 1.05744 D34 -3.13786 -0.00000 0.00006 0.00002 0.00008 -3.13777 D35 -1.03063 -0.00000 0.00006 0.00002 0.00008 -1.03055 D36 -1.05789 -0.00000 0.00009 0.00001 0.00010 -1.05779 D37 1.03008 0.00000 0.00009 0.00002 0.00011 1.03018 D38 3.13730 -0.00000 0.00009 0.00001 0.00011 3.13741 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003642 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.747564D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003432 -0.230274 -0.050496 2 6 0 0.220754 0.134012 1.212983 3 7 0 1.304576 -0.353097 1.985809 4 6 0 2.453452 0.562460 1.970613 5 1 0 3.283291 0.097625 2.505929 6 1 0 2.765220 0.746265 0.943082 7 1 0 2.229204 1.529745 2.448060 8 6 0 -1.137891 0.316531 -0.809611 9 8 0 -1.950902 1.114714 -0.400204 10 8 0 -1.174442 -0.207901 -2.056980 11 6 0 -2.259413 0.239317 -2.901276 12 6 0 -2.117264 -0.453457 -4.239025 13 1 0 -2.924253 -0.137450 -4.904000 14 1 0 -1.165986 -0.202302 -4.711692 15 1 0 -2.170913 -1.537841 -4.126722 16 1 0 -3.204307 -0.003668 -2.411955 17 1 0 -2.203944 1.325474 -2.993515 18 1 0 0.655632 -0.935297 -0.549799 19 6 0 0.885185 -0.639033 3.358751 20 1 0 0.068300 -1.361028 3.352073 21 1 0 1.722495 -1.076889 3.904312 22 1 0 0.552060 0.263073 3.898605 23 1 0 -0.489541 0.809022 1.698364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332783 0.000000 3 N 2.419628 1.417465 0.000000 4 C 3.273516 2.396354 1.469146 0.000000 5 H 4.171367 3.324480 2.094990 1.091451 0.000000 6 H 3.093266 2.630971 2.104603 1.089405 1.769639 7 H 3.780808 2.739956 2.147954 1.101764 1.779162 8 C 1.475760 2.443382 3.772058 4.548392 5.530603 9 O 2.398064 2.877540 4.294842 5.032305 6.072631 10 O 2.326771 3.571573 4.744550 5.475087 6.386303 11 C 3.669867 4.805147 6.077546 6.786075 7.744643 12 C 4.700099 5.961194 7.104056 7.777090 8.658180 13 H 5.668902 6.883475 8.086963 8.756134 9.669328 14 H 4.805733 6.094089 7.140234 7.637957 8.484107 15 H 4.801367 6.085031 7.130616 7.935585 8.741576 16 H 3.989665 4.989005 6.308127 7.178973 8.141546 17 H 3.994273 4.999336 6.318306 6.849533 7.865192 18 H 1.082463 2.107117 2.681305 3.439173 4.160408 19 C 3.545072 2.375582 1.463768 2.414534 2.649694 20 H 3.586125 2.614210 2.100233 3.361129 3.630398 21 H 4.394592 3.311308 2.092650 2.638362 2.402299 22 H 4.017435 2.709057 2.145864 2.724350 3.070267 23 H 2.093244 1.093504 2.156850 2.965826 3.923328 6 7 8 9 10 6 H 0.000000 7 H 1.779357 0.000000 8 C 4.300102 4.839590 0.000000 9 O 4.917517 5.075248 1.210660 0.000000 10 O 5.042989 5.907588 1.353623 2.257677 0.000000 11 C 6.346890 7.101287 2.374623 2.667744 1.445683 12 C 7.220264 8.218392 3.648689 4.150106 2.389671 13 H 8.206060 9.131836 4.490123 4.774882 3.342502 14 H 6.952023 8.111063 3.936523 4.575976 2.654731 15 H 7.435419 8.485215 3.938154 4.579453 2.654341 16 H 6.888681 7.449439 2.634409 2.620867 2.070766 17 H 6.365915 7.021771 2.631325 2.614137 2.070799 18 H 3.083295 4.188045 2.202566 3.319479 2.479893 19 C 3.359916 2.709123 4.730875 5.024814 5.810170 20 H 4.185367 3.720661 4.646366 4.928089 5.668507 21 H 3.630433 3.028526 5.687222 6.068429 6.684638 22 H 3.723797 2.553694 5.002608 5.046768 6.218651 23 H 3.341834 2.910852 2.636825 2.575464 3.950422 11 12 13 14 15 11 C 0.000000 12 C 1.513180 0.000000 13 H 2.143564 1.092375 0.000000 14 H 2.160606 1.091523 1.769941 0.000000 15 H 2.160519 1.091503 1.769965 1.770800 0.000000 16 H 1.091468 2.173052 2.511297 3.079448 2.522304 17 H 1.091477 2.173339 2.511761 2.522616 3.079582 18 H 3.925130 4.640205 5.693083 4.601839 4.598564 19 C 7.060306 8.171617 9.112434 8.338470 8.135103 20 H 6.861758 7.951424 8.866524 8.239564 7.808823 21 H 7.993998 9.024763 10.003057 9.129279 8.936924 22 H 7.358215 8.594168 9.472646 8.792353 8.663934 23 H 4.961219 6.284578 7.100341 6.524506 6.501262 16 17 18 19 20 16 H 0.000000 17 H 1.762259 0.000000 18 H 4.385736 4.388622 0.000000 19 C 7.101316 7.331663 3.926478 0.000000 20 H 6.765827 7.255817 3.968730 1.090239 0.000000 21 H 8.082104 8.292665 4.582287 1.091074 1.766936 22 H 7.348783 7.498372 4.608158 1.102818 1.780568 23 H 4.992509 5.021915 3.067296 2.596847 2.784790 21 22 23 21 H 0.000000 22 H 1.779171 0.000000 23 H 3.649105 2.494805 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9353520 0.4606601 0.4429452 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7728318994 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000169 0.000250 -0.000109 Rot= 1.000000 -0.000007 0.000007 0.000007 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) = -479.906297655 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001751390 0.002352137 -0.000983921 2 6 -0.002306812 -0.004027471 0.000672534 3 7 -0.000378277 0.002862781 0.002353257 4 6 0.000925098 -0.001187159 -0.002046599 5 1 -0.000000664 0.000000875 0.000001993 6 1 -0.000001528 -0.000000115 0.000000617 7 1 -0.000000335 0.000000280 0.000000954 8 6 -0.000000564 -0.000007656 0.000000575 9 8 0.000001094 0.000004163 -0.000001804 10 8 0.000001858 0.000001500 0.000004053 11 6 -0.000005073 0.000000090 -0.000001895 12 6 0.000000022 -0.000000571 0.000000349 13 1 0.000000072 -0.000000051 -0.000000085 14 1 -0.000000022 0.000000087 0.000000365 15 1 0.000000037 -0.000000258 -0.000000188 16 1 0.000001475 -0.000000021 0.000000823 17 1 0.000000473 0.000000270 -0.000000796 18 1 0.000004702 0.000002920 0.000001066 19 6 0.000006300 -0.000003594 -0.000007198 20 1 -0.000001408 0.000000720 0.000000697 21 1 -0.000000142 0.000001107 0.000000705 22 1 -0.000001535 0.000000494 0.000001637 23 1 0.000003838 -0.000000528 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027471 RMS 0.000867218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120888 RMS 0.000457984 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 4 5 6 7 DE= -2.53D-08 DEPred=-1.75D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.71D-03 DXMaxT set to 8.59D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00252 0.00268 0.00384 0.00579 0.00695 Eigenvalues --- 0.01645 0.01846 0.02097 0.02214 0.02753 Eigenvalues --- 0.05346 0.05652 0.05740 0.05819 0.07011 Eigenvalues --- 0.07284 0.07558 0.07616 0.07760 0.11256 Eigenvalues --- 0.12059 0.13621 0.14392 0.15091 0.15777 Eigenvalues --- 0.16001 0.16003 0.16134 0.16380 0.16492 Eigenvalues --- 0.16884 0.17754 0.19002 0.21250 0.21824 Eigenvalues --- 0.22206 0.23407 0.25068 0.25543 0.28147 Eigenvalues --- 0.30918 0.32882 0.34033 0.34277 0.34427 Eigenvalues --- 0.34451 0.34509 0.34549 0.34615 0.34617 Eigenvalues --- 0.34660 0.35105 0.35236 0.35561 0.36082 Eigenvalues --- 0.38451 0.39939 0.40905 0.47962 0.53654 Eigenvalues --- 0.57361 0.962581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.23830417D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.43227 -0.43227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00059369 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51860 0.00000 -0.00000 0.00000 0.00000 2.51860 R2 2.78878 -0.00000 0.00001 -0.00000 0.00000 2.78879 R3 2.04556 0.00000 -0.00000 0.00000 -0.00000 2.04556 R4 2.67862 0.00001 0.00003 0.00001 0.00004 2.67866 R5 2.06642 -0.00000 -0.00000 -0.00000 -0.00001 2.06642 R6 2.77628 0.00000 0.00000 0.00000 0.00000 2.77629 R7 2.76612 -0.00000 0.00001 -0.00002 -0.00001 2.76611 R8 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R9 2.05868 -0.00000 0.00001 -0.00000 0.00000 2.05868 R10 2.08203 0.00000 -0.00000 0.00000 0.00000 2.08203 R11 2.28782 0.00000 -0.00000 0.00000 -0.00000 2.28781 R12 2.55798 -0.00000 0.00001 -0.00001 -0.00000 2.55797 R13 2.73195 0.00000 -0.00001 0.00001 -0.00000 2.73195 R14 2.85950 -0.00000 0.00000 -0.00000 0.00000 2.85950 R15 2.06257 -0.00000 -0.00001 -0.00000 -0.00001 2.06257 R16 2.06259 0.00000 0.00001 -0.00000 0.00001 2.06260 R17 2.06429 0.00000 -0.00000 0.00000 -0.00000 2.06429 R18 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 R19 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R20 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.06183 -0.00000 -0.00000 0.00000 -0.00000 2.06183 R22 2.08402 0.00000 -0.00000 0.00001 0.00000 2.08403 A1 2.10886 -0.00000 -0.00000 -0.00000 -0.00001 2.10885 A2 2.11420 -0.00000 -0.00001 -0.00002 -0.00002 2.11418 A3 2.06012 0.00000 0.00001 0.00002 0.00003 2.06015 A4 2.15031 0.00002 -0.00004 0.00002 -0.00002 2.15029 A5 2.07556 0.00006 0.00000 0.00002 0.00002 2.07558 A6 2.05645 -0.00003 0.00004 -0.00004 -0.00000 2.05645 A7 1.95858 -0.00021 -0.00001 -0.00001 -0.00002 1.95856 A8 1.93846 -0.00021 0.00000 0.00002 0.00002 1.93849 A9 1.93424 0.00128 -0.00000 0.00002 0.00002 1.93426 A10 1.90084 -0.00000 0.00000 -0.00000 0.00000 1.90084 A11 1.91633 -0.00000 -0.00001 0.00000 -0.00001 1.91632 A12 1.96435 -0.00000 0.00002 -0.00001 0.00001 1.96436 A13 1.89323 0.00000 -0.00001 0.00001 0.00000 1.89324 A14 1.89243 -0.00000 0.00001 -0.00001 -0.00000 1.89242 A15 1.89532 0.00000 -0.00001 0.00001 -0.00000 1.89532 A16 2.20148 -0.00000 0.00000 0.00000 0.00000 2.20148 A17 1.92980 0.00000 -0.00001 0.00001 0.00001 1.92981 A18 2.15187 -0.00000 0.00001 -0.00001 -0.00001 2.15186 A19 2.02482 -0.00000 0.00000 -0.00001 -0.00001 2.02481 A20 1.87987 -0.00000 0.00000 -0.00000 -0.00000 1.87987 A21 1.89549 -0.00000 0.00002 -0.00002 0.00001 1.89550 A22 1.89553 0.00000 -0.00001 0.00001 -0.00001 1.89552 A23 1.95599 0.00000 0.00002 -0.00000 0.00002 1.95601 A24 1.95639 -0.00000 -0.00003 0.00001 -0.00002 1.95638 A25 1.87907 0.00000 -0.00000 0.00001 0.00000 1.87908 A26 1.91381 0.00000 -0.00000 -0.00000 -0.00000 1.91381 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93837 A28 1.93827 0.00000 -0.00000 0.00000 -0.00000 1.93827 A29 1.88984 0.00000 -0.00000 0.00000 -0.00000 1.88984 A30 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88991 A31 1.89229 0.00000 -0.00000 0.00000 0.00000 1.89229 A32 1.91590 0.00000 -0.00001 0.00001 -0.00000 1.91590 A33 1.90446 0.00000 0.00000 0.00001 0.00001 1.90447 A34 1.96698 0.00000 -0.00001 0.00001 0.00001 1.96699 A35 1.88842 0.00000 0.00001 0.00000 0.00001 1.88843 A36 1.89481 -0.00000 -0.00001 -0.00001 -0.00002 1.89479 A37 1.89158 -0.00000 0.00001 -0.00001 -0.00000 1.89158 D1 -3.13496 0.00081 -0.00000 -0.00001 -0.00001 -3.13498 D2 0.05236 -0.00081 0.00004 -0.00004 -0.00000 0.05236 D3 0.00822 0.00081 0.00001 0.00000 0.00001 0.00823 D4 -3.08764 -0.00081 0.00005 -0.00003 0.00002 -3.08762 D5 0.00845 0.00000 0.00016 0.00031 0.00047 0.00891 D6 -3.12372 0.00000 0.00014 0.00031 0.00045 -3.12327 D7 -3.13469 0.00000 0.00015 0.00030 0.00044 -3.13425 D8 0.01633 0.00000 0.00014 0.00029 0.00043 0.01676 D9 1.67551 -0.00312 -0.00000 0.00000 0.00000 1.67551 D10 -2.43178 -0.00175 -0.00000 0.00003 0.00003 -2.43175 D11 -1.51134 -0.00151 -0.00005 0.00003 -0.00001 -1.51135 D12 0.66456 -0.00014 -0.00005 0.00007 0.00002 0.66457 D13 -3.05577 0.00027 0.00001 -0.00006 -0.00005 -3.05582 D14 -0.98511 0.00027 -0.00001 -0.00004 -0.00005 -0.98515 D15 1.12834 0.00027 -0.00001 -0.00004 -0.00005 1.12829 D16 1.04919 -0.00027 0.00001 -0.00009 -0.00008 1.04911 D17 3.11985 -0.00027 -0.00000 -0.00008 -0.00008 3.11977 D18 -1.04989 -0.00027 -0.00001 -0.00007 -0.00008 -1.04997 D19 1.00567 -0.00026 0.00004 -0.00005 -0.00001 1.00566 D20 3.07240 -0.00026 0.00005 -0.00004 0.00001 3.07241 D21 -1.10860 -0.00026 0.00006 -0.00005 0.00002 -1.10858 D22 -3.08794 0.00026 0.00004 -0.00004 -0.00000 -3.08794 D23 -1.02121 0.00026 0.00004 -0.00003 0.00002 -1.02119 D24 1.08098 0.00026 0.00006 -0.00003 0.00002 1.08100 D25 3.13112 -0.00000 -0.00003 0.00000 -0.00003 3.13108 D26 -0.00137 -0.00000 -0.00005 -0.00000 -0.00005 -0.00142 D27 3.13801 0.00000 0.00062 -0.00007 0.00054 3.13855 D28 -1.02324 0.00000 0.00065 -0.00008 0.00057 -1.02267 D29 1.01558 0.00000 0.00065 -0.00008 0.00057 1.01614 D30 3.14128 -0.00000 0.00007 -0.00001 0.00007 3.14134 D31 -1.05393 -0.00000 0.00008 -0.00001 0.00007 -1.05387 D32 1.05329 -0.00000 0.00007 -0.00001 0.00006 1.05336 D33 1.05744 0.00000 0.00003 0.00002 0.00005 1.05749 D34 -3.13777 0.00000 0.00004 0.00001 0.00005 -3.13772 D35 -1.03055 0.00000 0.00003 0.00002 0.00005 -1.03050 D36 -1.05779 -0.00000 0.00004 0.00000 0.00005 -1.05774 D37 1.03018 -0.00000 0.00005 0.00000 0.00005 1.03023 D38 3.13741 -0.00000 0.00005 0.00000 0.00005 3.13746 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-4.761293D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003730 -0.229896 -0.050685 2 6 0 0.220819 0.134098 1.212918 3 7 0 1.304642 -0.353051 1.985754 4 6 0 2.453360 0.562713 1.970927 5 1 0 3.283206 0.097906 2.506259 6 1 0 2.765234 0.746799 0.943480 7 1 0 2.228880 1.529855 2.448556 8 6 0 -1.137595 0.316905 -0.809802 9 8 0 -1.950540 1.115176 -0.400439 10 8 0 -1.174230 -0.207625 -2.057126 11 6 0 -2.259240 0.239558 -2.901389 12 6 0 -2.117637 -0.453915 -4.238833 13 1 0 -2.924630 -0.137900 -4.903799 14 1 0 -1.166352 -0.203370 -4.711810 15 1 0 -2.171701 -1.538223 -4.125999 16 1 0 -3.204105 -0.002840 -2.411729 17 1 0 -2.203396 1.325654 -2.994183 18 1 0 0.656124 -0.934689 -0.550058 19 6 0 0.885154 -0.639472 3.358558 20 1 0 0.068396 -1.361610 3.351573 21 1 0 1.722482 -1.077329 3.904087 22 1 0 0.551788 0.262407 3.898646 23 1 0 -0.489645 0.808850 1.698402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332783 0.000000 3 N 2.419632 1.417484 0.000000 4 C 3.273505 2.396357 1.469149 0.000000 5 H 4.171376 3.324493 2.094995 1.091453 0.000000 6 H 3.093251 2.630978 2.104599 1.089405 1.769643 7 H 3.780770 2.739935 2.147962 1.101765 1.779161 8 C 1.475762 2.443380 3.772067 4.548388 5.530615 9 O 2.398066 2.877540 4.294859 5.032190 6.072547 10 O 2.326777 3.571571 4.744557 5.475221 6.386436 11 C 3.669868 4.805136 6.077548 6.786199 7.744767 12 C 4.700103 5.961185 7.104058 7.777447 8.658515 13 H 5.668904 6.883463 8.086963 8.756455 9.669633 14 H 4.805818 6.094303 7.140418 7.638598 8.484683 15 H 4.801292 6.084805 7.130436 7.935845 8.741840 16 H 3.989522 4.988679 6.307876 7.178749 8.141373 17 H 3.994411 4.999632 6.318555 6.849801 7.865432 18 H 1.082463 2.107103 2.681272 3.439133 4.160395 19 C 3.545081 2.375610 1.463762 2.414548 2.649678 20 H 3.586128 2.614234 2.100227 3.361139 3.630392 21 H 4.394596 3.311335 2.092647 2.638376 2.402283 22 H 4.017455 2.709085 2.145864 2.724382 3.070252 23 H 2.093255 1.093501 2.156861 2.965828 3.923325 6 7 8 9 10 6 H 0.000000 7 H 1.779356 0.000000 8 C 4.300102 4.839555 0.000000 9 O 4.917352 5.075065 1.210659 0.000000 10 O 5.043207 5.907720 1.353621 2.257670 0.000000 11 C 6.347097 7.101408 2.374617 2.667724 1.445683 12 C 7.220839 8.218803 3.648685 4.150089 2.389670 13 H 8.206578 9.132207 4.490117 4.774862 3.342501 14 H 6.952877 8.111875 3.936646 4.576182 2.654699 15 H 7.436012 8.485458 3.938025 4.579219 2.654370 16 H 6.888570 7.449084 2.634174 2.620434 2.070766 17 H 6.366125 7.022120 2.631544 2.614526 2.070798 18 H 3.083246 4.187986 2.202586 3.319493 2.479933 19 C 3.359919 2.709185 4.730899 5.024939 5.810094 20 H 4.185360 3.720712 4.646382 4.928302 5.668317 21 H 3.630424 3.028601 5.687239 6.068535 6.684563 22 H 3.723841 2.553786 5.002646 5.046879 6.218624 23 H 3.341856 2.910835 2.636842 2.575496 3.950426 11 12 13 14 15 11 C 0.000000 12 C 1.513180 0.000000 13 H 2.143564 1.092375 0.000000 14 H 2.160605 1.091523 1.769941 0.000000 15 H 2.160518 1.091503 1.769966 1.770800 0.000000 16 H 1.091464 2.173060 2.511326 3.079451 2.522297 17 H 1.091482 2.173332 2.511733 2.522621 3.079579 18 H 3.925170 4.640254 5.693131 4.601785 4.598718 19 C 7.060230 8.171386 9.112221 8.338447 8.134538 20 H 6.861571 7.950907 8.866050 8.239191 7.807901 21 H 7.993923 9.024540 10.002852 9.129230 8.936407 22 H 7.358184 8.594040 9.472527 8.792548 8.663405 23 H 4.961212 6.284560 7.100320 6.524824 6.500901 16 17 18 19 20 16 H 0.000000 17 H 1.762261 0.000000 18 H 4.385833 4.388593 0.000000 19 C 7.100955 7.331997 3.926435 0.000000 20 H 6.765439 7.256104 3.968679 1.090241 0.000000 21 H 8.081790 8.292947 4.582235 1.091072 1.766943 22 H 7.348328 7.498841 4.608133 1.102821 1.780558 23 H 4.992024 5.022387 3.067293 2.596889 2.784830 21 22 23 21 H 0.000000 22 H 1.779170 0.000000 23 H 3.649141 2.494846 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9353892 0.4606453 0.4429543 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7722615893 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000140 0.000154 -0.000095 Rot= 1.000000 0.000012 0.000003 0.000028 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) = -479.906297661 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001749913 0.002354462 -0.000981061 2 6 -0.002295719 -0.004034375 0.000678620 3 7 -0.000383341 0.002866449 0.002344435 4 6 0.000924335 -0.001187073 -0.002045426 5 1 -0.000001238 0.000000681 0.000001126 6 1 -0.000000925 0.000000237 0.000000914 7 1 -0.000000617 -0.000000264 0.000001233 8 6 0.000003308 -0.000005945 -0.000002537 9 8 -0.000000921 0.000003340 0.000001986 10 8 0.000002336 -0.000000235 0.000004161 11 6 -0.000004020 0.000001070 -0.000003067 12 6 0.000000280 -0.000000295 0.000000297 13 1 0.000000015 -0.000000157 -0.000000165 14 1 -0.000000031 0.000000112 0.000000024 15 1 0.000000156 0.000000073 -0.000000068 16 1 0.000000553 -0.000000388 0.000000225 17 1 0.000000132 -0.000000878 0.000000238 18 1 0.000001763 0.000001392 -0.000000274 19 6 0.000000789 0.000000452 -0.000006508 20 1 0.000000069 -0.000000254 0.000000766 21 1 0.000000430 0.000000153 0.000000844 22 1 -0.000000253 0.000000403 0.000001448 23 1 0.000002986 0.000001037 0.000002786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034375 RMS 0.000867134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120188 RMS 0.000457881 Search for a local minimum. Step number 8 out of a maximum of 107 on scan point 9 out of 31 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 1 2 3 4 5 6 7 8 DE= -5.99D-09 DEPred=-4.76D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.34D-03 DXMaxT set to 8.59D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00251 0.00265 0.00384 0.00511 0.00586 Eigenvalues --- 0.01627 0.01851 0.02082 0.02190 0.02793 Eigenvalues --- 0.05344 0.05650 0.05730 0.05819 0.06988 Eigenvalues --- 0.07285 0.07553 0.07627 0.07797 0.11258 Eigenvalues --- 0.11982 0.13621 0.14049 0.15112 0.15815 Eigenvalues --- 0.16001 0.16002 0.16135 0.16350 0.16501 Eigenvalues --- 0.16870 0.17689 0.19031 0.21209 0.21789 Eigenvalues --- 0.22206 0.24005 0.25183 0.25810 0.28488 Eigenvalues --- 0.30970 0.33087 0.34074 0.34296 0.34443 Eigenvalues --- 0.34495 0.34534 0.34565 0.34616 0.34634 Eigenvalues --- 0.34779 0.35109 0.35244 0.35514 0.36103 Eigenvalues --- 0.38224 0.40089 0.40869 0.49148 0.53934 Eigenvalues --- 0.57433 0.963581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.10395211D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.28959 -0.28959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019163 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51860 0.00000 0.00000 -0.00000 -0.00000 2.51859 R2 2.78879 -0.00000 0.00000 -0.00001 -0.00001 2.78878 R3 2.04556 0.00000 -0.00000 0.00000 0.00000 2.04556 R4 2.67866 -0.00000 0.00001 -0.00000 0.00001 2.67866 R5 2.06642 -0.00000 -0.00000 0.00000 -0.00000 2.06642 R6 2.77629 0.00000 0.00000 0.00000 0.00000 2.77629 R7 2.76611 -0.00000 -0.00000 -0.00001 -0.00001 2.76609 R8 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R9 2.05868 -0.00000 0.00000 -0.00000 -0.00000 2.05867 R10 2.08203 0.00000 0.00000 0.00000 0.00000 2.08204 R11 2.28781 0.00000 -0.00000 0.00000 0.00000 2.28782 R12 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R13 2.73195 0.00000 -0.00000 0.00001 0.00001 2.73196 R14 2.85950 -0.00000 0.00000 -0.00000 -0.00000 2.85949 R15 2.06257 -0.00000 -0.00000 0.00000 -0.00000 2.06257 R16 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R17 2.06429 0.00000 -0.00000 0.00000 0.00000 2.06429 R18 2.06268 -0.00000 -0.00000 0.00000 -0.00000 2.06268 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R21 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 R22 2.08403 0.00000 0.00000 0.00000 0.00001 2.08403 A1 2.10885 -0.00000 -0.00000 -0.00000 -0.00000 2.10885 A2 2.11418 -0.00000 -0.00001 -0.00000 -0.00001 2.11417 A3 2.06015 0.00000 0.00001 0.00000 0.00001 2.06016 A4 2.15029 0.00003 -0.00001 0.00002 0.00002 2.15031 A5 2.07558 0.00006 0.00001 0.00001 0.00001 2.07560 A6 2.05645 -0.00003 -0.00000 -0.00003 -0.00003 2.05642 A7 1.95856 -0.00021 -0.00001 -0.00001 -0.00002 1.95855 A8 1.93849 -0.00021 0.00001 -0.00001 0.00000 1.93849 A9 1.93426 0.00128 0.00001 -0.00000 0.00000 1.93426 A10 1.90084 -0.00000 0.00000 -0.00000 -0.00000 1.90084 A11 1.91632 0.00000 -0.00000 0.00000 -0.00000 1.91632 A12 1.96436 -0.00000 0.00000 -0.00001 -0.00000 1.96436 A13 1.89324 0.00000 0.00000 0.00001 0.00001 1.89325 A14 1.89242 -0.00000 -0.00000 -0.00001 -0.00001 1.89241 A15 1.89532 0.00000 -0.00000 0.00001 0.00000 1.89532 A16 2.20148 -0.00000 0.00000 -0.00001 -0.00001 2.20147 A17 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A18 2.15186 0.00000 -0.00000 0.00001 0.00001 2.15187 A19 2.02481 0.00000 -0.00000 0.00000 0.00000 2.02482 A20 1.87987 -0.00000 -0.00000 -0.00000 -0.00000 1.87987 A21 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89549 A22 1.89552 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A23 1.95601 0.00000 0.00000 0.00000 0.00001 1.95601 A24 1.95638 0.00000 -0.00000 0.00001 0.00000 1.95638 A25 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A26 1.91381 0.00000 -0.00000 0.00000 0.00000 1.91381 A27 1.93837 -0.00000 -0.00000 -0.00000 -0.00000 1.93837 A28 1.93827 -0.00000 -0.00000 0.00000 0.00000 1.93827 A29 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A30 1.88991 -0.00000 0.00000 -0.00000 0.00000 1.88991 A31 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A32 1.91590 0.00000 -0.00000 0.00001 0.00001 1.91590 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90448 A34 1.96699 0.00000 0.00000 0.00001 0.00001 1.96700 A35 1.88843 -0.00000 0.00000 -0.00000 -0.00000 1.88843 A36 1.89479 -0.00000 -0.00001 -0.00000 -0.00001 1.89478 A37 1.89158 -0.00000 -0.00000 -0.00001 -0.00001 1.89157 D1 -3.13498 0.00081 -0.00000 -0.00001 -0.00001 -3.13499 D2 0.05236 -0.00081 -0.00000 -0.00004 -0.00004 0.05232 D3 0.00823 0.00081 0.00000 0.00001 0.00001 0.00824 D4 -3.08762 -0.00081 0.00001 -0.00003 -0.00002 -3.08764 D5 0.00891 0.00000 0.00013 0.00011 0.00025 0.00916 D6 -3.12327 0.00000 0.00013 0.00011 0.00024 -3.12303 D7 -3.13425 0.00000 0.00013 0.00010 0.00023 -3.13402 D8 0.01676 0.00000 0.00012 0.00010 0.00022 0.01698 D9 1.67551 -0.00312 0.00000 0.00000 0.00000 1.67551 D10 -2.43175 -0.00175 0.00001 -0.00002 -0.00001 -2.43176 D11 -1.51135 -0.00151 -0.00000 0.00003 0.00003 -1.51132 D12 0.66457 -0.00014 0.00000 0.00002 0.00002 0.66460 D13 -3.05582 0.00027 -0.00001 -0.00002 -0.00004 -3.05586 D14 -0.98515 0.00027 -0.00001 -0.00001 -0.00003 -0.98518 D15 1.12829 0.00027 -0.00002 -0.00001 -0.00002 1.12826 D16 1.04911 -0.00027 -0.00002 -0.00001 -0.00003 1.04908 D17 3.11977 -0.00027 -0.00002 0.00001 -0.00002 3.11976 D18 -1.04997 -0.00027 -0.00002 0.00001 -0.00001 -1.04999 D19 1.00566 -0.00026 -0.00000 0.00004 0.00004 1.00570 D20 3.07241 -0.00026 0.00000 0.00004 0.00004 3.07246 D21 -1.10858 -0.00026 0.00000 0.00004 0.00004 -1.10854 D22 -3.08794 0.00026 -0.00000 0.00002 0.00002 -3.08792 D23 -1.02119 0.00026 0.00000 0.00002 0.00003 -1.02117 D24 1.08100 0.00026 0.00001 0.00002 0.00002 1.08102 D25 3.13108 -0.00000 -0.00001 -0.00001 -0.00002 3.13107 D26 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00144 D27 3.13855 0.00000 0.00016 -0.00011 0.00005 3.13860 D28 -1.02267 0.00000 0.00016 -0.00011 0.00005 -1.02262 D29 1.01614 0.00000 0.00016 -0.00011 0.00005 1.01619 D30 3.14134 0.00000 0.00002 -0.00001 0.00001 3.14136 D31 -1.05387 0.00000 0.00002 -0.00001 0.00001 -1.05386 D32 1.05336 0.00000 0.00002 -0.00001 0.00001 1.05337 D33 1.05749 0.00000 0.00001 0.00000 0.00002 1.05751 D34 -3.13772 0.00000 0.00001 -0.00000 0.00001 -3.13771 D35 -1.03050 0.00000 0.00001 0.00000 0.00001 -1.03048 D36 -1.05774 -0.00000 0.00001 -0.00001 0.00001 -1.05773 D37 1.03023 -0.00000 0.00001 -0.00001 0.00001 1.03024 D38 3.13746 -0.00000 0.00001 -0.00001 0.00001 3.13746 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-6.678099D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3328 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4758 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4175 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0935 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4691 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4638 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0894 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1018 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2107 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4457 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5132 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0902 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0911 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.8284 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.1337 -DE/DX = 0.0 ! ! A3 A(8,1,18) 118.0379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2025 -DE/DX = 0.0 ! ! A5 A(1,2,23) 118.9222 -DE/DX = 0.0001 ! ! A6 A(3,2,23) 117.8257 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.2173 -DE/DX = -0.0002 ! ! A8 A(2,3,19) 111.0671 -DE/DX = -0.0002 ! ! A9 A(4,3,19) 110.8248 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 108.91 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.7969 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.5496 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.4744 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.4278 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.5936 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.1354 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5699 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.2925 -DE/DX = 0.0 ! ! A19 A(8,10,11) 116.0132 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7085 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.6039 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.6053 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0711 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0921 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6632 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6532 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0607 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0549 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2799 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2836 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4203 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.7729 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.1181 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.7002 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.199 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5636 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3794 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.621 -DE/DX = 0.0008 ! ! D2 D(8,1,2,23) 2.9999 -DE/DX = -0.0008 ! ! D3 D(18,1,2,3) 0.4715 -DE/DX = 0.0008 ! ! D4 D(18,1,2,23) -176.9077 -DE/DX = -0.0008 ! ! D5 D(2,1,8,9) 0.5106 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.9502 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.579 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.9602 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 95.9999 -DE/DX = -0.0031 ! ! D10 D(1,2,3,19) -139.3289 -DE/DX = -0.0018 ! ! D11 D(23,2,3,4) -86.594 -DE/DX = -0.0015 ! ! D12 D(23,2,3,19) 38.0772 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -175.0857 -DE/DX = 0.0003 ! ! D14 D(2,3,4,6) -56.4452 -DE/DX = 0.0003 ! ! D15 D(2,3,4,7) 64.646 -DE/DX = 0.0003 ! ! D16 D(19,3,4,5) 60.1093 -DE/DX = -0.0003 ! ! D17 D(19,3,4,6) 178.7498 -DE/DX = -0.0003 ! ! D18 D(19,3,4,7) -60.159 -DE/DX = -0.0003 ! ! D19 D(2,3,19,20) 57.6202 -DE/DX = -0.0003 ! ! D20 D(2,3,19,21) 176.0362 -DE/DX = -0.0003 ! ! D21 D(2,3,19,22) -63.517 -DE/DX = -0.0003 ! ! D22 D(4,3,19,20) -176.9262 -DE/DX = 0.0003 ! ! D23 D(4,3,19,21) -58.5101 -DE/DX = 0.0003 ! ! D24 D(4,3,19,22) 61.9367 -DE/DX = 0.0003 ! ! D25 D(1,8,10,11) 179.3979 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0812 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.8259 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.5949 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.2207 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9858 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3823 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3529 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.5899 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.7782 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.0431 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.6041 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0279 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04924518 RMS(Int)= 0.01537643 Iteration 2 RMS(Cart)= 0.00284743 RMS(Int)= 0.01533793 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.01533793 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.01533793 Iteration 1 RMS(Cart)= 0.02681935 RMS(Int)= 0.00796060 Iteration 2 RMS(Cart)= 0.01393150 RMS(Int)= 0.00889475 Iteration 3 RMS(Cart)= 0.00721495 RMS(Int)= 0.00998683 Iteration 4 RMS(Cart)= 0.00373191 RMS(Int)= 0.01066520 Iteration 5 RMS(Cart)= 0.00192919 RMS(Int)= 0.01104008 Iteration 6 RMS(Cart)= 0.00099698 RMS(Int)= 0.01123956 Iteration 7 RMS(Cart)= 0.00051514 RMS(Int)= 0.01134407 Iteration 8 RMS(Cart)= 0.00026615 RMS(Int)= 0.01139843 Iteration 9 RMS(Cart)= 0.00013750 RMS(Int)= 0.01142662 Iteration 10 RMS(Cart)= 0.00007104 RMS(Int)= 0.01144121 Iteration 11 RMS(Cart)= 0.00003670 RMS(Int)= 0.01144875 Iteration 12 RMS(Cart)= 0.00001896 RMS(Int)= 0.01145265 Iteration 13 RMS(Cart)= 0.00000979 RMS(Int)= 0.01145467 Iteration 14 RMS(Cart)= 0.00000506 RMS(Int)= 0.01145571 Iteration 15 RMS(Cart)= 0.00000261 RMS(Int)= 0.01145624 Iteration 16 RMS(Cart)= 0.00000135 RMS(Int)= 0.01145652 Iteration 17 RMS(Cart)= 0.00000070 RMS(Int)= 0.01145667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036766 -0.198900 -0.098178 2 6 0 0.294425 0.204030 1.145958 3 7 0 1.342577 -0.337461 1.931965 4 6 0 2.466960 0.593266 2.108370 5 1 0 3.260878 0.088010 2.661501 6 1 0 2.858135 0.888613 1.134514 7 1 0 2.180941 1.502050 2.662727 8 6 0 -1.104316 0.356037 -0.851736 9 8 0 -1.882104 1.194631 -0.454549 10 8 0 -1.186470 -0.212652 -2.077504 11 6 0 -2.276406 0.237818 -2.913650 12 6 0 -2.187879 -0.508724 -4.227072 13 1 0 -2.999909 -0.191604 -4.885351 14 1 0 -1.240436 -0.306472 -4.730205 15 1 0 -2.273300 -1.585949 -4.072463 16 1 0 -3.216779 0.044104 -2.394286 17 1 0 -2.188689 1.317509 -3.048342 18 1 0 0.655086 -0.942115 -0.585286 19 6 0 0.890042 -0.679675 3.281441 20 1 0 0.074424 -1.401083 3.225117 21 1 0 1.714299 -1.139324 3.828996 22 1 0 0.542662 0.199457 3.849597 23 1 0 -0.416161 0.878437 1.631742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332897 0.000000 3 N 2.417813 1.417618 0.000000 4 C 3.376717 2.407831 1.470241 0.000000 5 H 4.253592 3.333193 2.095979 1.091579 0.000000 6 H 3.265323 2.653562 2.106205 1.090249 1.770553 7 H 3.887585 2.746705 2.149574 1.102273 1.779262 8 C 1.475762 2.443433 3.770572 4.644622 5.609776 9 O 2.398123 2.877533 4.294336 5.083754 6.114299 10 O 2.326850 3.571748 4.742099 5.614143 6.505957 11 C 3.669928 4.805282 6.075193 6.917120 7.859152 12 C 4.700298 5.961485 7.101210 7.938496 8.803265 13 H 5.669081 6.883738 8.084198 8.911499 9.809721 14 H 4.806089 6.094728 7.145448 7.830736 8.663416 15 H 4.801589 6.085159 7.119442 8.088371 8.875559 16 H 3.989577 4.988733 6.296806 7.271890 8.217236 17 H 3.994448 4.999784 6.325522 6.985075 7.988226 18 H 1.082572 2.107352 2.678583 3.591109 4.288699 19 C 3.518671 2.386625 1.463893 2.341612 2.567982 20 H 3.534253 2.635847 2.100415 3.308894 3.562100 21 H 4.372780 3.319538 2.092818 2.555176 2.293753 22 H 3.999943 2.715014 2.146032 2.624858 2.968618 23 H 2.087683 1.093500 2.159097 2.936134 3.899461 6 7 8 9 10 6 H 0.000000 7 H 1.780542 0.000000 8 C 4.464285 4.945474 0.000000 9 O 5.008856 5.130328 1.210765 0.000000 10 O 5.280973 6.062133 1.353759 2.257949 0.000000 11 C 6.570744 7.249980 2.374713 2.667985 1.445691 12 C 7.494091 8.402329 3.648947 4.150523 2.389795 13 H 8.468903 9.310379 4.490349 4.775263 3.342605 14 H 7.254064 8.344581 3.937000 4.576710 2.654908 15 H 7.718011 8.645160 3.938390 4.579733 2.654620 16 H 7.076030 7.538858 2.634249 2.620620 2.070852 17 H 6.568916 7.193333 2.631610 2.614738 2.070836 18 H 3.341063 4.341862 2.202655 3.319655 2.479952 19 C 3.307901 2.609435 4.704605 5.015520 5.766134 20 H 4.166818 3.630686 4.593215 4.909753 5.578531 21 H 3.561056 2.924858 5.664799 6.060547 6.645294 22 H 3.634284 2.406110 4.983932 5.039399 6.187912 23 H 3.311850 2.862999 2.629472 2.569354 3.942380 11 12 13 14 15 11 C 0.000000 12 C 1.513353 0.000000 13 H 2.143703 1.092378 0.000000 14 H 2.160869 1.091649 1.770031 0.000000 15 H 2.160783 1.091610 1.770012 1.771015 0.000000 16 H 1.091589 2.173329 2.511572 3.079830 2.522599 17 H 1.091590 2.173598 2.511992 2.522926 3.079943 18 H 3.925196 4.640353 5.693225 4.601891 4.598953 19 C 7.017645 8.116685 9.059052 8.298475 8.056548 20 H 6.774722 7.838968 8.757514 8.137209 7.668159 21 H 7.955220 8.973565 9.952978 9.093076 8.861912 22 H 7.327355 8.555112 9.434090 8.777722 8.595135 23 H 4.952928 6.276058 7.091773 6.523635 6.485378 16 17 18 19 20 16 H 0.000000 17 H 1.762476 0.000000 18 H 4.385938 4.388576 0.000000 19 C 7.042990 7.316657 3.882738 0.000000 20 H 6.670702 7.201993 3.881622 1.090337 0.000000 21 H 8.027782 8.280527 4.543865 1.091098 1.767026 22 H 7.289966 7.502791 4.580831 1.102881 1.780716 23 H 4.974784 5.023727 3.062220 2.618279 2.824132 21 22 23 21 H 0.000000 22 H 1.779183 0.000000 23 H 3.665807 2.509827 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0265238 0.4547909 0.4410024 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.4407776103 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.45D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.023443 0.019498 -0.032892 Rot= 0.999979 0.003739 -0.001062 0.005175 Ang= 0.74 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) = -479.903643776 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004240684 0.002803730 -0.000459284 2 6 -0.009167530 -0.008828880 0.003026670 3 7 0.009187214 0.005058632 0.010629164 4 6 0.003353090 0.002679537 -0.011008212 5 1 -0.000452335 0.000035546 -0.000535468 6 1 0.000700655 0.000598163 0.000172219 7 1 -0.000146208 -0.000269603 -0.000313721 8 6 -0.001070193 0.000763775 -0.000827051 9 8 0.000451848 -0.000501089 -0.000113217 10 8 0.000205296 0.000154758 0.000597268 11 6 -0.000165189 0.000019704 -0.000158008 12 6 0.000065344 -0.000014717 0.000035250 13 1 0.000006632 0.000007029 0.000019428 14 1 -0.000078893 -0.000012668 0.000054335 15 1 0.000009342 0.000074879 -0.000004554 16 1 0.000077230 0.000010493 -0.000027515 17 1 0.000013729 -0.000085226 0.000024554 18 1 0.000256492 0.000362451 0.000016430 19 6 -0.008972025 -0.006126957 -0.000715807 20 1 -0.000576979 -0.000302395 0.000942387 21 1 -0.000173003 0.000096694 -0.000573429 22 1 -0.000025394 -0.000034439 -0.000326411 23 1 0.002260194 0.003510584 -0.000455026 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008212 RMS 0.003191741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016301333 RMS 0.002454707 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00265 0.00384 0.00511 0.00586 Eigenvalues --- 0.01630 0.01873 0.02088 0.02188 0.02796 Eigenvalues --- 0.05344 0.05650 0.05730 0.05820 0.06988 Eigenvalues --- 0.07285 0.07552 0.07626 0.07795 0.11258 Eigenvalues --- 0.11979 0.13620 0.13951 0.15064 0.15724 Eigenvalues --- 0.16001 0.16002 0.16125 0.16266 0.16492 Eigenvalues --- 0.16791 0.17636 0.18945 0.21168 0.21477 Eigenvalues --- 0.22200 0.24012 0.25169 0.25815 0.28490 Eigenvalues --- 0.30968 0.33062 0.34071 0.34296 0.34443 Eigenvalues --- 0.34494 0.34534 0.34565 0.34616 0.34634 Eigenvalues --- 0.34777 0.35109 0.35244 0.35514 0.36104 Eigenvalues --- 0.38221 0.40099 0.40869 0.49136 0.53931 Eigenvalues --- 0.57435 0.963571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.25533403D-03 EMin= 2.51075679D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06265652 RMS(Int)= 0.00176121 Iteration 2 RMS(Cart)= 0.00278741 RMS(Int)= 0.00037048 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00037047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037047 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00001314 Iteration 4 RMS(Cart)= 0.00000503 RMS(Int)= 0.00001404 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001454 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001480 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51881 -0.00107 0.00000 -0.00507 -0.00507 2.51374 R2 2.78879 0.00074 0.00000 0.00505 0.00505 2.79383 R3 2.04576 -0.00011 0.00000 -0.00035 -0.00035 2.04542 R4 2.67891 0.00052 0.00000 0.01118 0.01118 2.69009 R5 2.06642 0.00049 0.00000 0.00243 0.00243 2.06884 R6 2.77835 0.00317 0.00000 -0.00236 -0.00236 2.77599 R7 2.76636 0.00388 0.00000 0.00154 0.00154 2.76790 R8 2.06278 -0.00062 0.00000 -0.00018 -0.00018 2.06260 R9 2.06027 0.00026 0.00000 -0.00105 -0.00105 2.05922 R10 2.08299 -0.00034 0.00000 0.00061 0.00061 2.08361 R11 2.28801 -0.00067 0.00000 -0.00139 -0.00139 2.28663 R12 2.55823 -0.00056 0.00000 -0.00237 -0.00237 2.55586 R13 2.73196 0.00009 0.00000 0.00100 0.00100 2.73296 R14 2.85982 -0.00012 0.00000 -0.00058 -0.00058 2.85924 R15 2.06280 -0.00008 0.00000 -0.00030 -0.00030 2.06251 R16 2.06281 -0.00009 0.00000 -0.00030 -0.00030 2.06251 R17 2.06430 -0.00001 0.00000 -0.00007 -0.00007 2.06423 R18 2.06292 -0.00010 0.00000 -0.00028 -0.00028 2.06264 R19 2.06284 -0.00008 0.00000 -0.00022 -0.00022 2.06262 R20 2.06044 0.00058 0.00000 0.00014 0.00014 2.06058 R21 2.06188 -0.00046 0.00000 0.00015 0.00015 2.06203 R22 2.08414 -0.00019 0.00000 0.00097 0.00097 2.08512 A1 2.10879 0.00009 0.00000 0.00319 0.00319 2.11198 A2 2.11428 -0.00019 0.00000 -0.00436 -0.00436 2.10991 A3 2.06012 0.00009 0.00000 0.00118 0.00118 2.06130 A4 2.14717 -0.00082 0.00000 -0.00312 -0.00513 2.14205 A5 2.06631 0.00149 0.00000 0.01765 0.01566 2.08197 A6 2.05978 -0.00006 0.00000 0.00092 -0.00109 2.05869 A7 1.97161 -0.00665 0.00000 -0.03512 -0.03493 1.93668 A8 1.95180 -0.00683 0.00000 -0.02399 -0.02344 1.92836 A9 1.84813 0.01630 0.00000 0.08283 0.08298 1.93111 A10 1.90075 -0.00043 0.00000 -0.00106 -0.00106 1.89969 A11 1.91634 0.00141 0.00000 -0.00121 -0.00121 1.91513 A12 1.96473 -0.00048 0.00000 0.00239 0.00239 1.96712 A13 1.89343 -0.00042 0.00000 0.00087 0.00087 1.89430 A14 1.89178 0.00034 0.00000 -0.00085 -0.00085 1.89093 A15 1.89545 -0.00043 0.00000 -0.00016 -0.00016 1.89529 A16 2.20142 -0.00004 0.00000 -0.00082 -0.00082 2.20060 A17 1.92976 -0.00016 0.00000 -0.00073 -0.00073 1.92903 A18 2.15196 0.00020 0.00000 0.00158 0.00158 2.15354 A19 2.02478 0.00002 0.00000 0.00007 0.00007 2.02485 A20 1.87984 0.00001 0.00000 -0.00019 -0.00019 1.87965 A21 1.89547 -0.00001 0.00000 -0.00069 -0.00069 1.89479 A22 1.89545 -0.00002 0.00000 -0.00054 -0.00054 1.89491 A23 1.95604 0.00001 0.00000 0.00052 0.00052 1.95655 A24 1.95642 0.00001 0.00000 0.00044 0.00044 1.95686 A25 1.87912 0.00000 0.00000 0.00038 0.00038 1.87950 A26 1.91379 -0.00002 0.00000 -0.00035 -0.00035 1.91344 A27 1.93840 -0.00001 0.00000 0.00004 0.00004 1.93843 A28 1.93832 -0.00000 0.00000 0.00008 0.00008 1.93840 A29 1.88982 0.00001 0.00000 0.00006 0.00006 1.88988 A30 1.88984 0.00001 0.00000 0.00008 0.00008 1.88992 A31 1.89233 0.00001 0.00000 0.00010 0.00010 1.89244 A32 1.91590 0.00161 0.00000 -0.00036 -0.00036 1.91554 A33 1.90452 -0.00069 0.00000 -0.00144 -0.00144 1.90308 A34 1.96700 -0.00054 0.00000 0.00064 0.00064 1.96763 A35 1.88840 -0.00029 0.00000 0.00186 0.00186 1.89026 A36 1.89484 -0.00048 0.00000 -0.00083 -0.00083 1.89401 A37 1.89149 0.00039 0.00000 0.00022 0.00022 1.89171 D1 3.09403 0.00234 0.00000 0.05170 0.05202 -3.13714 D2 0.10647 -0.00231 0.00000 -0.06769 -0.06801 0.03846 D3 -0.04593 0.00207 0.00000 0.05123 0.05155 0.00562 D4 -3.03349 -0.00257 0.00000 -0.06816 -0.06848 -3.10196 D5 0.00916 -0.00017 0.00000 -0.00032 -0.00032 0.00884 D6 -3.12303 -0.00012 0.00000 -0.00430 -0.00430 -3.12733 D7 -3.13402 0.00009 0.00000 0.00013 0.00012 -3.13390 D8 0.01698 0.00014 0.00000 -0.00386 -0.00385 0.01313 D9 1.88495 -0.00926 0.00000 0.00000 0.00000 1.88496 D10 -2.31526 0.00229 0.00000 0.06535 0.06565 -2.24961 D11 -1.41013 -0.00450 0.00000 0.12036 0.11992 -1.29021 D12 0.67284 0.00705 0.00000 0.18571 0.18556 0.85840 D13 -3.07424 -0.00073 0.00000 -0.01212 -0.01231 -3.08655 D14 -1.00338 -0.00067 0.00000 -0.01241 -0.01259 -1.01597 D15 1.11050 -0.00056 0.00000 -0.01186 -0.01204 1.09845 D16 1.06708 0.00064 0.00000 -0.01765 -0.01747 1.04961 D17 3.13794 0.00070 0.00000 -0.01794 -0.01775 3.12019 D18 -1.03137 0.00082 0.00000 -0.01739 -0.01721 -1.04857 D19 1.02322 0.00068 0.00000 0.01200 0.01197 1.03519 D20 3.08997 0.00086 0.00000 0.01318 0.01316 3.10313 D21 -1.09109 0.00052 0.00000 0.01289 0.01286 -1.07823 D22 -3.10557 -0.00078 0.00000 0.00940 0.00942 -3.09614 D23 -1.03881 -0.00060 0.00000 0.01059 0.01061 -1.02820 D24 1.06331 -0.00094 0.00000 0.01029 0.01031 1.07362 D25 3.13107 -0.00004 0.00000 0.00447 0.00447 3.13553 D26 -0.00144 0.00001 0.00000 0.00063 0.00063 -0.00080 D27 3.13860 -0.00001 0.00000 0.00029 0.00029 3.13889 D28 -1.02262 0.00001 0.00000 0.00040 0.00040 -1.02222 D29 1.01619 -0.00001 0.00000 0.00018 0.00018 1.01638 D30 3.14136 0.00001 0.00000 0.00010 0.00010 3.14145 D31 -1.05388 0.00000 0.00000 -0.00003 -0.00003 -1.05392 D32 1.05344 0.00000 0.00000 0.00018 0.00018 1.05362 D33 1.05753 0.00001 0.00000 0.00076 0.00076 1.05829 D34 -3.13771 0.00000 0.00000 0.00063 0.00063 -3.13708 D35 -1.03039 0.00000 0.00000 0.00084 0.00084 -1.02955 D36 -1.05780 -0.00001 0.00000 -0.00043 -0.00043 -1.05823 D37 1.03014 -0.00001 0.00000 -0.00056 -0.00056 1.02958 D38 3.13746 -0.00001 0.00000 -0.00035 -0.00035 3.13712 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.002059 0.000300 NO Maximum Displacement 0.186280 0.001800 NO RMS Displacement 0.063009 0.001200 NO Predicted change in Energy=-1.758081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019313 -0.217410 -0.062962 2 6 0 0.287897 0.198961 1.171530 3 7 0 1.356970 -0.331785 1.947314 4 6 0 2.449955 0.641802 2.071591 5 1 0 3.271637 0.180934 2.622748 6 1 0 2.809792 0.919287 1.081160 7 1 0 2.145464 1.557848 2.604383 8 6 0 -1.097800 0.364677 -0.836911 9 8 0 -1.844708 1.239779 -0.462081 10 8 0 -1.190449 -0.223404 -2.051344 11 6 0 -2.254057 0.253334 -2.907506 12 6 0 -2.182380 -0.521704 -4.205000 13 1 0 -2.974866 -0.185645 -4.877488 14 1 0 -1.223011 -0.366821 -4.701991 15 1 0 -2.311934 -1.591362 -4.030636 16 1 0 -3.205770 0.106844 -2.393691 17 1 0 -2.122004 1.325742 -3.061545 18 1 0 0.612596 -0.993530 -0.529030 19 6 0 0.877102 -0.740997 3.269300 20 1 0 0.098770 -1.496964 3.161069 21 1 0 1.705188 -1.179350 3.828575 22 1 0 0.469040 0.100881 3.854284 23 1 0 -0.351998 0.958883 1.631539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330215 0.000000 3 N 2.417357 1.423534 0.000000 4 C 3.347026 2.383425 1.468990 0.000000 5 H 4.236664 3.317991 2.094049 1.091483 0.000000 6 H 3.223021 2.624308 2.103828 1.089694 1.770582 7 H 3.845359 2.711125 2.150389 1.102598 1.778903 8 C 1.478433 2.445701 3.776621 4.595949 5.576288 9 O 2.399432 2.880970 4.304154 5.022071 6.067480 10 O 2.327493 3.570828 4.742400 5.567739 6.474630 11 C 3.671681 4.806560 6.078746 6.860761 7.818072 12 C 4.700694 5.960595 7.100284 7.887196 8.766878 13 H 5.669725 6.883615 8.084806 8.854549 9.767636 14 H 4.804819 6.091075 7.132376 7.771062 8.611254 15 H 4.802592 6.084974 7.126239 8.056040 8.864808 16 H 3.992317 4.992493 6.313107 7.225797 8.193104 17 H 3.994754 4.999618 6.319757 6.907942 7.919163 18 H 1.082389 2.102229 2.669134 3.579584 4.287606 19 C 3.480505 2.373041 1.464710 2.412573 2.646088 20 H 3.469575 2.621106 2.100931 3.359963 3.629354 21 H 4.348742 3.311849 2.092550 2.637853 2.399615 22 H 3.955803 2.690651 2.147593 2.719304 3.062293 23 H 2.095918 1.094785 2.164742 2.853966 3.836460 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 C 4.388150 4.876979 0.000000 9 O 4.914130 5.042404 1.210031 0.000000 10 O 5.207711 5.998081 1.352505 2.257148 0.000000 11 C 6.480394 7.172061 2.374171 2.668472 1.446221 12 C 7.412268 8.332014 3.647739 4.150456 2.389800 13 H 8.377865 9.232331 4.489152 4.775448 3.342553 14 H 7.166757 8.272489 3.935684 4.576517 2.654724 15 H 7.659366 8.591240 3.937015 4.579110 2.654549 16 H 6.994400 7.464707 2.633169 2.620524 2.070696 17 H 6.453667 7.097034 2.630900 2.615625 2.070786 18 H 3.328550 4.321746 2.205668 3.321219 2.482238 19 C 3.358540 2.708421 4.688681 5.025429 5.731660 20 H 4.184965 3.718969 4.569610 4.939038 5.518450 21 H 3.629424 3.030634 5.657519 6.071547 6.623593 22 H 3.720098 2.548608 4.952968 5.028074 6.142923 23 H 3.209579 2.746361 2.646233 2.586568 3.957832 11 12 13 14 15 11 C 0.000000 12 C 1.513047 0.000000 13 H 2.143151 1.092341 0.000000 14 H 2.160515 1.091503 1.769921 0.000000 15 H 2.160480 1.091492 1.769937 1.770867 0.000000 16 H 1.091431 2.173301 2.511595 3.079601 2.522387 17 H 1.091432 2.173520 2.511834 2.522701 3.079725 18 H 3.928043 4.641903 5.694879 4.601720 4.601253 19 C 6.996126 8.079213 9.028634 8.251786 8.011376 20 H 6.739951 7.772628 8.705469 8.053077 7.585580 21 H 7.943739 8.948967 9.934077 9.055667 8.835961 22 H 7.291111 8.507038 9.390763 8.734508 8.530502 23 H 4.971776 6.293459 7.110331 6.529147 6.511937 16 17 18 19 20 16 H 0.000000 17 H 1.762467 0.000000 18 H 4.389499 4.389840 0.000000 19 C 7.032649 7.303811 3.815894 0.000000 20 H 6.659395 7.184736 3.759560 1.090413 0.000000 21 H 8.030467 8.270226 4.496332 1.091177 1.768338 22 H 7.248548 7.486153 4.520153 1.103395 1.780662 23 H 5.007241 5.029170 3.067640 2.661305 2.928112 21 22 23 21 H 0.000000 22 H 1.779808 0.000000 23 H 3.692021 2.520092 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9290069 0.4572285 0.4456709 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6413158885 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.004891 0.001739 0.012312 Rot= 0.999998 0.000903 0.000042 0.001955 Ang= 0.25 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 Symmetry not 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) = -479.905313916 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831016 0.001204888 -0.001077509 2 6 -0.001604356 -0.002714577 0.001111081 3 7 -0.000263420 0.002304036 0.001203691 4 6 0.000366558 -0.000719327 -0.000928868 5 1 0.000057982 0.000027135 -0.000068175 6 1 0.000064555 -0.000025538 -0.000041036 7 1 -0.000054887 -0.000017420 -0.000101328 8 6 0.000056429 -0.000201094 0.000166780 9 8 -0.000019075 0.000041816 0.000036211 10 8 -0.000008390 0.000030815 -0.000053434 11 6 0.000051653 -0.000040957 0.000015562 12 6 -0.000025515 0.000015877 -0.000025132 13 1 -0.000004999 -0.000008526 -0.000021874 14 1 -0.000005194 0.000002476 0.000008338 15 1 0.000001914 0.000007512 0.000002474 16 1 -0.000008475 0.000009035 -0.000018054 17 1 -0.000012440 -0.000005992 -0.000014128 18 1 0.000053645 0.000105790 -0.000102688 19 6 -0.000171023 -0.000315581 0.000117932 20 1 0.000028804 0.000052881 -0.000019314 21 1 0.000027461 -0.000005524 0.000061280 22 1 0.000076027 -0.000081767 -0.000068320 23 1 0.000561732 0.000334044 -0.000183489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714577 RMS 0.000584725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784354 RMS 0.000283938 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.67D-03 DEPred=-1.76D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.4449D+00 8.4427D-01 Trust test= 9.50D-01 RLast= 2.81D-01 DXMaxT set to 8.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00265 0.00385 0.00511 0.00586 Eigenvalues --- 0.01680 0.01865 0.02099 0.02196 0.02802 Eigenvalues --- 0.05345 0.05648 0.05726 0.05822 0.06988 Eigenvalues --- 0.07285 0.07554 0.07624 0.07803 0.11261 Eigenvalues --- 0.11970 0.13619 0.14059 0.15053 0.15773 Eigenvalues --- 0.16001 0.16002 0.16135 0.16325 0.16478 Eigenvalues --- 0.16852 0.17651 0.18950 0.21199 0.21618 Eigenvalues --- 0.22199 0.24027 0.25182 0.25822 0.28496 Eigenvalues --- 0.30966 0.33039 0.34073 0.34296 0.34444 Eigenvalues --- 0.34496 0.34534 0.34565 0.34616 0.34634 Eigenvalues --- 0.34779 0.35108 0.35240 0.35523 0.36104 Eigenvalues --- 0.38164 0.40178 0.40860 0.49129 0.53925 Eigenvalues --- 0.57475 0.963591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94021423D-05 EMin= 2.51056393D-03 Quartic linear search produced a step of 0.05095. Iteration 1 RMS(Cart)= 0.00651470 RMS(Int)= 0.00004028 Iteration 2 RMS(Cart)= 0.00004169 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002457 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51374 0.00046 -0.00026 0.00063 0.00038 2.51412 R2 2.79383 -0.00013 0.00026 -0.00057 -0.00031 2.79352 R3 2.04542 -0.00000 -0.00002 0.00004 0.00002 2.04544 R4 2.69009 -0.00027 0.00057 -0.00158 -0.00101 2.68908 R5 2.06884 -0.00017 0.00012 -0.00029 -0.00017 2.06868 R6 2.77599 -0.00026 -0.00012 -0.00152 -0.00164 2.77435 R7 2.76790 0.00019 0.00008 -0.00004 0.00004 2.76794 R8 2.06260 -0.00000 -0.00001 0.00006 0.00005 2.06265 R9 2.05922 0.00005 -0.00005 0.00032 0.00026 2.05949 R10 2.08361 -0.00005 0.00003 -0.00002 0.00001 2.08362 R11 2.28663 0.00005 -0.00007 0.00010 0.00003 2.28665 R12 2.55586 0.00009 -0.00012 0.00037 0.00024 2.55611 R13 2.73296 0.00003 0.00005 -0.00026 -0.00021 2.73275 R14 2.85924 0.00002 -0.00003 0.00009 0.00006 2.85930 R15 2.06251 -0.00000 -0.00002 0.00005 0.00003 2.06254 R16 2.06251 -0.00001 -0.00002 0.00002 0.00001 2.06252 R17 2.06423 0.00001 -0.00000 0.00003 0.00003 2.06426 R18 2.06264 -0.00001 -0.00001 0.00000 -0.00001 2.06263 R19 2.06262 -0.00001 -0.00001 -0.00001 -0.00002 2.06260 R20 2.06058 -0.00006 0.00001 -0.00024 -0.00023 2.06035 R21 2.06203 0.00005 0.00001 0.00017 0.00018 2.06220 R22 2.08512 -0.00013 0.00005 -0.00038 -0.00033 2.08479 A1 2.11198 -0.00005 0.00016 -0.00037 -0.00020 2.11177 A2 2.10991 0.00009 -0.00022 0.00072 0.00050 2.11041 A3 2.06130 -0.00004 0.00006 -0.00035 -0.00029 2.06101 A4 2.14205 0.00038 -0.00026 0.00174 0.00134 2.14339 A5 2.08197 -0.00001 0.00080 -0.00077 -0.00011 2.08186 A6 2.05869 -0.00033 -0.00006 -0.00070 -0.00089 2.05779 A7 1.93668 -0.00014 -0.00178 0.00296 0.00118 1.93786 A8 1.92836 -0.00010 -0.00119 0.00266 0.00149 1.92984 A9 1.93111 0.00085 0.00423 -0.00060 0.00363 1.93474 A10 1.89969 0.00011 -0.00005 0.00089 0.00084 1.90053 A11 1.91513 -0.00001 -0.00006 -0.00033 -0.00039 1.91474 A12 1.96712 -0.00007 0.00012 0.00015 0.00027 1.96740 A13 1.89430 -0.00008 0.00004 -0.00114 -0.00109 1.89321 A14 1.89093 0.00005 -0.00004 0.00070 0.00066 1.89159 A15 1.89529 0.00000 -0.00001 -0.00033 -0.00034 1.89495 A16 2.20060 -0.00004 -0.00004 0.00021 0.00017 2.20077 A17 1.92903 0.00003 -0.00004 -0.00014 -0.00017 1.92886 A18 2.15354 0.00002 0.00008 -0.00007 0.00001 2.15355 A19 2.02485 0.00009 0.00000 0.00010 0.00010 2.02495 A20 1.87965 0.00004 -0.00001 0.00020 0.00019 1.87984 A21 1.89479 -0.00000 -0.00004 0.00033 0.00029 1.89508 A22 1.89491 -0.00000 -0.00003 0.00007 0.00005 1.89496 A23 1.95655 -0.00002 0.00003 -0.00014 -0.00011 1.95644 A24 1.95686 -0.00003 0.00002 -0.00027 -0.00024 1.95662 A25 1.87950 0.00000 0.00002 -0.00017 -0.00015 1.87935 A26 1.91344 0.00003 -0.00002 0.00017 0.00016 1.91359 A27 1.93843 -0.00001 0.00000 -0.00006 -0.00005 1.93838 A28 1.93840 -0.00001 0.00000 -0.00008 -0.00007 1.93832 A29 1.88988 -0.00001 0.00000 -0.00001 -0.00000 1.88987 A30 1.88992 -0.00001 0.00000 -0.00001 -0.00000 1.88991 A31 1.89244 0.00001 0.00001 -0.00003 -0.00002 1.89242 A32 1.91554 -0.00003 -0.00002 -0.00055 -0.00056 1.91498 A33 1.90308 0.00006 -0.00007 0.00039 0.00032 1.90340 A34 1.96763 -0.00003 0.00003 -0.00011 -0.00008 1.96756 A35 1.89026 0.00001 0.00009 0.00035 0.00045 1.89071 A36 1.89401 0.00002 -0.00004 0.00014 0.00010 1.89410 A37 1.89171 -0.00003 0.00001 -0.00021 -0.00020 1.89151 D1 -3.13714 0.00047 0.00265 0.00022 0.00289 -3.13425 D2 0.03846 -0.00072 -0.00347 -0.00924 -0.01272 0.02574 D3 0.00562 0.00045 0.00263 -0.00054 0.00210 0.00773 D4 -3.10196 -0.00074 -0.00349 -0.01000 -0.01351 -3.11547 D5 0.00884 -0.00001 -0.00002 -0.00672 -0.00674 0.00210 D6 -3.12733 -0.00006 -0.00022 -0.00741 -0.00763 -3.13496 D7 -3.13390 0.00001 0.00001 -0.00598 -0.00597 -3.13986 D8 0.01313 -0.00004 -0.00020 -0.00666 -0.00686 0.00627 D9 1.88496 -0.00178 0.00000 0.00000 0.00000 1.88496 D10 -2.24961 -0.00086 0.00334 0.00316 0.00652 -2.24310 D11 -1.29021 -0.00061 0.00611 0.00934 0.01543 -1.27479 D12 0.85840 0.00031 0.00945 0.01250 0.02194 0.88035 D13 -3.08655 0.00020 -0.00063 -0.00521 -0.00585 -3.09240 D14 -1.01597 0.00016 -0.00064 -0.00625 -0.00690 -1.02287 D15 1.09845 0.00011 -0.00061 -0.00680 -0.00742 1.09103 D16 1.04961 -0.00017 -0.00089 -0.01026 -0.01114 1.03846 D17 3.12019 -0.00021 -0.00090 -0.01130 -0.01220 3.10799 D18 -1.04857 -0.00026 -0.00088 -0.01185 -0.01272 -1.06129 D19 1.03519 -0.00019 0.00061 -0.00694 -0.00633 1.02886 D20 3.10313 -0.00016 0.00067 -0.00659 -0.00593 3.09720 D21 -1.07823 -0.00018 0.00066 -0.00666 -0.00601 -1.08424 D22 -3.09614 0.00015 0.00048 -0.00173 -0.00125 -3.09739 D23 -1.02820 0.00018 0.00054 -0.00139 -0.00084 -1.02905 D24 1.07362 0.00016 0.00053 -0.00145 -0.00092 1.07270 D25 3.13553 0.00003 0.00023 0.00110 0.00133 3.13686 D26 -0.00080 -0.00001 0.00003 0.00043 0.00046 -0.00034 D27 3.13889 -0.00001 0.00001 -0.00092 -0.00091 3.13798 D28 -1.02222 -0.00000 0.00002 -0.00078 -0.00076 -1.02298 D29 1.01638 0.00000 0.00001 -0.00076 -0.00075 1.01562 D30 3.14145 0.00000 0.00000 -0.00009 -0.00008 3.14137 D31 -1.05392 0.00001 -0.00000 -0.00002 -0.00002 -1.05394 D32 1.05362 -0.00000 0.00001 -0.00014 -0.00013 1.05348 D33 1.05829 -0.00001 0.00004 -0.00054 -0.00050 1.05779 D34 -3.13708 -0.00001 0.00003 -0.00047 -0.00044 -3.13752 D35 -1.02955 -0.00002 0.00004 -0.00059 -0.00055 -1.03010 D36 -1.05823 0.00001 -0.00002 -0.00003 -0.00005 -1.05828 D37 1.02958 0.00001 -0.00003 0.00004 0.00001 1.02959 D38 3.13712 0.00001 -0.00002 -0.00008 -0.00010 3.13701 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.023312 0.001800 NO RMS Displacement 0.006519 0.001200 NO Predicted change in Energy=-1.259996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014309 -0.222324 -0.059506 2 6 0 0.286056 0.197996 1.173169 3 7 0 1.356003 -0.329190 1.949194 4 6 0 2.449218 0.643418 2.068789 5 1 0 3.269271 0.186655 2.625810 6 1 0 2.812658 0.911591 1.076956 7 1 0 2.144236 1.564790 2.592047 8 6 0 -1.102198 0.360254 -0.833647 9 8 0 -1.850010 1.234466 -0.458492 10 8 0 -1.192489 -0.225568 -2.049493 11 6 0 -2.254148 0.252851 -2.906949 12 6 0 -2.179264 -0.518784 -4.206325 13 1 0 -2.970343 -0.181392 -4.879828 14 1 0 -1.218817 -0.362239 -4.700692 15 1 0 -2.308730 -1.588927 -4.034958 16 1 0 -3.207189 0.104963 -2.395968 17 1 0 -2.122106 1.325669 -3.058149 18 1 0 0.604732 -1.001434 -0.524240 19 6 0 0.878467 -0.741985 3.270934 20 1 0 0.098966 -1.496379 3.161395 21 1 0 1.707119 -1.183027 3.827434 22 1 0 0.472677 0.098446 3.859243 23 1 0 -0.343673 0.970149 1.626581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330414 0.000000 3 N 2.417940 1.422998 0.000000 4 C 3.347824 2.383234 1.468124 0.000000 5 H 4.239453 3.318112 2.093920 1.091509 0.000000 6 H 3.226153 2.627202 2.102899 1.089834 1.770021 7 H 3.842017 2.708168 2.149821 1.102605 1.779353 8 C 1.478270 2.445586 3.776545 4.595310 5.577430 9 O 2.399398 2.880862 4.303543 5.021936 6.067772 10 O 2.327320 3.570861 4.742894 5.565735 6.475777 11 C 3.671460 4.806559 6.078987 6.858000 7.818181 12 C 4.700613 5.960749 7.101019 7.883566 8.767111 13 H 5.669685 6.883810 8.085459 8.850719 9.767438 14 H 4.804246 6.089396 7.131042 7.764773 8.609404 15 H 4.802951 6.086921 7.129326 8.054637 8.867504 16 H 3.993022 4.995013 6.315983 7.226267 8.195698 17 H 3.994047 4.997494 6.317379 6.902750 7.916545 18 H 1.082400 2.102709 2.670991 3.582104 4.293499 19 C 3.479748 2.373843 1.464731 2.414901 2.644712 20 H 3.464764 2.618960 2.100453 3.360982 3.629089 21 H 4.347052 3.312366 2.092871 2.641864 2.400053 22 H 3.958483 2.694389 2.147423 2.722027 3.057790 23 H 2.095956 1.094698 2.163622 2.846496 3.829581 6 7 8 9 10 6 H 0.000000 7 H 1.780156 0.000000 8 C 4.390954 4.870895 0.000000 9 O 4.919585 5.036755 1.210045 0.000000 10 O 5.206631 5.990242 1.352634 2.257281 0.000000 11 C 6.479040 7.162815 2.374258 2.668677 1.446110 12 C 7.407990 8.321766 3.647976 4.150728 2.389901 13 H 8.373827 9.221550 4.489423 4.775774 3.342681 14 H 7.159374 8.258789 3.935686 4.576476 2.654850 15 H 7.655905 8.584407 3.937438 4.579638 2.654584 16 H 6.996457 7.459835 2.633820 2.621360 2.070824 17 H 6.451546 7.084036 2.630712 2.615448 2.070727 18 H 3.331431 4.320511 2.205344 3.321044 2.481606 19 C 3.359903 2.717401 4.688876 5.025889 5.732581 20 H 4.184176 3.725324 4.566207 4.935545 5.516899 21 H 3.629707 3.044298 5.656824 6.071787 6.622894 22 H 3.725297 2.559309 4.957015 5.032718 6.147432 23 H 3.204363 2.734121 2.645761 2.585815 3.957745 11 12 13 14 15 11 C 0.000000 12 C 1.513078 0.000000 13 H 2.143305 1.092358 0.000000 14 H 2.160500 1.091496 1.769926 0.000000 15 H 2.160447 1.091483 1.769941 1.770841 0.000000 16 H 1.091448 2.173265 2.511504 3.079553 2.522455 17 H 1.091437 2.173380 2.511823 2.522481 3.079587 18 H 3.927306 4.641264 5.694276 4.601810 4.599843 19 C 6.997800 8.081394 9.031197 8.251644 8.015710 20 H 6.739566 7.773630 8.706958 8.052033 7.589010 21 H 7.943884 8.949105 9.934704 9.053382 8.837931 22 H 7.296627 8.512764 9.397024 8.737612 8.538259 23 H 4.971651 6.293576 7.110471 6.524991 6.516390 16 17 18 19 20 16 H 0.000000 17 H 1.762387 0.000000 18 H 4.388419 4.389960 0.000000 19 C 7.037307 7.303145 3.813868 0.000000 20 H 6.661775 7.181911 3.752956 1.090289 0.000000 21 H 8.033684 8.268481 4.492805 1.091272 1.768601 22 H 7.257350 7.489278 4.521294 1.103222 1.780483 23 H 5.012900 5.023535 3.068003 2.670005 2.938596 21 22 23 21 H 0.000000 22 H 1.779616 0.000000 23 H 3.699415 2.532010 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9261583 0.4572892 0.4456797 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6358341883 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002128 -0.001153 0.001867 Rot= 1.000000 -0.000341 -0.000019 -0.000669 Ang= -0.09 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 Symmetry not 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) = -479.905327424 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816555 0.000984299 -0.000595609 2 6 -0.001041448 -0.001645894 0.000501410 3 7 -0.000148791 0.001168739 0.000997798 4 6 0.000366753 -0.000537381 -0.000931829 5 1 -0.000026117 0.000009661 -0.000009322 6 1 -0.000000182 0.000024629 -0.000003880 7 1 0.000002549 0.000005087 0.000011899 8 6 -0.000009491 -0.000038695 -0.000006363 9 8 0.000024766 -0.000014962 -0.000002600 10 8 -0.000015781 0.000018264 0.000032051 11 6 -0.000013398 0.000018906 -0.000045175 12 6 -0.000009313 -0.000002804 -0.000005127 13 1 0.000001365 -0.000003194 -0.000001648 14 1 -0.000001166 0.000001332 0.000003146 15 1 -0.000000523 -0.000003164 -0.000003765 16 1 0.000011034 -0.000005977 0.000003734 17 1 -0.000006832 -0.000002091 -0.000001943 18 1 -0.000008491 0.000008428 -0.000008185 19 6 -0.000008799 0.000018776 0.000025376 20 1 0.000005074 -0.000003168 0.000010854 21 1 -0.000000159 0.000007163 -0.000002675 22 1 -0.000012198 -0.000005760 0.000027140 23 1 0.000074594 -0.000002193 0.000004713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645894 RMS 0.000375468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373123 RMS 0.000203578 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 10 out of 31 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 1 2 3 DE= -1.35D-05 DEPred=-1.26D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.4449D+00 1.3497D-01 Trust test= 1.07D+00 RLast= 4.50D-02 DXMaxT set to 8.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00271 0.00388 0.00512 0.00586 Eigenvalues --- 0.01578 0.01879 0.02060 0.02184 0.02790 Eigenvalues --- 0.05347 0.05649 0.05729 0.05821 0.06988 Eigenvalues --- 0.07282 0.07553 0.07625 0.07821 0.11260 Eigenvalues --- 0.11945 0.13620 0.14062 0.15106 0.15764 Eigenvalues --- 0.16001 0.16003 0.16137 0.16325 0.16481 Eigenvalues --- 0.16882 0.17669 0.18967 0.21177 0.21656 Eigenvalues --- 0.22200 0.23934 0.25178 0.25767 0.28396 Eigenvalues --- 0.30944 0.33064 0.34078 0.34296 0.34444 Eigenvalues --- 0.34499 0.34533 0.34567 0.34616 0.34634 Eigenvalues --- 0.34785 0.35112 0.35224 0.35516 0.36097 Eigenvalues --- 0.38079 0.40029 0.40815 0.48955 0.53846 Eigenvalues --- 0.57347 0.963701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.88163716D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96114 0.03886 Iteration 1 RMS(Cart)= 0.00103235 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51412 0.00012 -0.00001 0.00018 0.00017 2.51429 R2 2.79352 0.00002 0.00001 0.00010 0.00011 2.79364 R3 2.04544 -0.00001 -0.00000 -0.00002 -0.00002 2.04542 R4 2.68908 -0.00005 0.00004 -0.00012 -0.00008 2.68900 R5 2.06868 -0.00004 0.00001 -0.00011 -0.00011 2.06857 R6 2.77435 -0.00015 0.00006 -0.00051 -0.00044 2.77391 R7 2.76794 0.00006 -0.00000 0.00014 0.00014 2.76808 R8 2.06265 -0.00003 -0.00000 -0.00006 -0.00006 2.06259 R9 2.05949 0.00001 -0.00001 0.00005 0.00004 2.05953 R10 2.08362 0.00001 -0.00000 0.00006 0.00006 2.08368 R11 2.28665 -0.00003 -0.00000 -0.00005 -0.00005 2.28661 R12 2.55611 0.00001 -0.00001 0.00001 -0.00000 2.55611 R13 2.73275 0.00005 0.00001 0.00010 0.00011 2.73286 R14 2.85930 0.00001 -0.00000 0.00002 0.00002 2.85933 R15 2.06254 -0.00001 -0.00000 -0.00002 -0.00002 2.06252 R16 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R17 2.06426 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R18 2.06263 -0.00000 0.00000 -0.00001 -0.00001 2.06262 R19 2.06260 0.00000 0.00000 0.00001 0.00001 2.06261 R20 2.06035 -0.00000 0.00001 -0.00000 0.00000 2.06035 R21 2.06220 -0.00000 -0.00001 -0.00002 -0.00003 2.06217 R22 2.08479 0.00001 0.00001 0.00003 0.00004 2.08483 A1 2.11177 0.00001 0.00001 -0.00001 0.00000 2.11178 A2 2.11041 0.00001 -0.00002 0.00014 0.00012 2.11053 A3 2.06101 -0.00002 0.00001 -0.00013 -0.00012 2.06088 A4 2.14339 0.00012 -0.00005 0.00050 0.00045 2.14384 A5 2.08186 -0.00000 0.00000 -0.00004 -0.00004 2.08182 A6 2.05779 -0.00011 0.00003 -0.00043 -0.00039 2.05740 A7 1.93786 -0.00011 -0.00005 -0.00011 -0.00016 1.93770 A8 1.92984 -0.00006 -0.00006 0.00008 0.00002 1.92986 A9 1.93474 0.00055 -0.00014 0.00013 -0.00001 1.93473 A10 1.90053 -0.00001 -0.00003 0.00013 0.00009 1.90062 A11 1.91474 0.00002 0.00002 0.00011 0.00012 1.91486 A12 1.96740 -0.00000 -0.00001 0.00004 0.00003 1.96743 A13 1.89321 0.00000 0.00004 0.00001 0.00005 1.89326 A14 1.89159 -0.00000 -0.00003 -0.00009 -0.00011 1.89147 A15 1.89495 -0.00001 0.00001 -0.00020 -0.00019 1.89477 A16 2.20077 -0.00003 -0.00001 -0.00007 -0.00007 2.20070 A17 1.92886 0.00004 0.00001 0.00013 0.00014 1.92899 A18 2.15355 -0.00001 -0.00000 -0.00006 -0.00006 2.15349 A19 2.02495 0.00006 -0.00000 0.00019 0.00019 2.02514 A20 1.87984 0.00001 -0.00001 0.00005 0.00004 1.87988 A21 1.89508 -0.00001 -0.00001 -0.00013 -0.00014 1.89493 A22 1.89496 0.00000 -0.00000 0.00008 0.00008 1.89504 A23 1.95644 -0.00000 0.00000 -0.00002 -0.00002 1.95642 A24 1.95662 -0.00000 0.00001 0.00002 0.00003 1.95665 A25 1.87935 0.00000 0.00001 0.00001 0.00001 1.87936 A26 1.91359 0.00000 -0.00001 0.00003 0.00002 1.91362 A27 1.93838 -0.00001 0.00000 -0.00004 -0.00004 1.93834 A28 1.93832 0.00001 0.00000 0.00004 0.00004 1.93837 A29 1.88987 -0.00000 0.00000 -0.00001 -0.00001 1.88987 A30 1.88991 -0.00000 0.00000 -0.00002 -0.00002 1.88990 A31 1.89242 -0.00000 0.00000 -0.00001 -0.00000 1.89241 A32 1.91498 0.00001 0.00002 0.00005 0.00007 1.91506 A33 1.90340 -0.00002 -0.00001 -0.00012 -0.00013 1.90327 A34 1.96756 0.00004 0.00000 0.00023 0.00023 1.96779 A35 1.89071 -0.00000 -0.00002 -0.00003 -0.00005 1.89066 A36 1.89410 -0.00002 -0.00000 -0.00006 -0.00006 1.89404 A37 1.89151 -0.00001 0.00001 -0.00009 -0.00008 1.89144 D1 -3.13425 0.00035 -0.00011 -0.00026 -0.00037 -3.13462 D2 0.02574 -0.00039 0.00049 -0.00184 -0.00135 0.02439 D3 0.00773 0.00036 -0.00008 0.00038 0.00029 0.00802 D4 -3.11547 -0.00038 0.00053 -0.00121 -0.00068 -3.11616 D5 0.00210 0.00001 0.00026 0.00022 0.00048 0.00258 D6 -3.13496 0.00001 0.00030 0.00011 0.00041 -3.13455 D7 -3.13986 -0.00000 0.00023 -0.00040 -0.00016 -3.14003 D8 0.00627 -0.00001 0.00027 -0.00051 -0.00024 0.00602 D9 1.88496 -0.00137 -0.00000 0.00000 -0.00000 1.88496 D10 -2.24310 -0.00079 -0.00025 0.00015 -0.00011 -2.24320 D11 -1.27479 -0.00064 -0.00060 0.00157 0.00097 -1.27382 D12 0.88035 -0.00006 -0.00085 0.00171 0.00086 0.88121 D13 -3.09240 0.00012 0.00023 0.00123 0.00146 -3.09094 D14 -1.02287 0.00013 0.00027 0.00138 0.00164 -1.02123 D15 1.09103 0.00013 0.00029 0.00123 0.00151 1.09254 D16 1.03846 -0.00012 0.00043 0.00112 0.00155 1.04001 D17 3.10799 -0.00011 0.00047 0.00126 0.00173 3.10972 D18 -1.06129 -0.00011 0.00049 0.00111 0.00160 -1.05969 D19 1.02886 -0.00009 0.00025 0.00197 0.00222 1.03108 D20 3.09720 -0.00010 0.00023 0.00189 0.00212 3.09933 D21 -1.08424 -0.00010 0.00023 0.00185 0.00209 -1.08215 D22 -3.09739 0.00011 0.00005 0.00198 0.00203 -3.09536 D23 -1.02905 0.00011 0.00003 0.00190 0.00193 -1.02711 D24 1.07270 0.00010 0.00004 0.00186 0.00189 1.07459 D25 3.13686 -0.00000 -0.00005 0.00007 0.00002 3.13688 D26 -0.00034 -0.00000 -0.00002 -0.00004 -0.00006 -0.00040 D27 3.13798 0.00000 0.00004 0.00019 0.00023 3.13821 D28 -1.02298 0.00000 0.00003 0.00011 0.00014 -1.02284 D29 1.01562 -0.00000 0.00003 0.00009 0.00012 1.01575 D30 3.14137 -0.00001 0.00000 -0.00009 -0.00008 3.14129 D31 -1.05394 -0.00001 0.00000 -0.00010 -0.00010 -1.05404 D32 1.05348 -0.00001 0.00001 -0.00011 -0.00011 1.05338 D33 1.05779 0.00000 0.00002 0.00006 0.00008 1.05787 D34 -3.13752 0.00000 0.00002 0.00005 0.00006 -3.13745 D35 -1.03010 0.00000 0.00002 0.00004 0.00006 -1.03004 D36 -1.05828 0.00000 0.00000 0.00006 0.00006 -1.05822 D37 1.02959 0.00000 -0.00000 0.00004 0.00004 1.02964 D38 3.13701 0.00000 0.00000 0.00003 0.00004 3.13705 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004533 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-2.456744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014923 -0.222298 -0.059928 2 6 0 0.286653 0.197757 1.172937 3 7 0 1.356240 -0.329381 1.949414 4 6 0 2.449138 0.643204 2.069226 5 1 0 3.269668 0.186200 2.625282 6 1 0 2.811872 0.912619 1.077449 7 1 0 2.144316 1.564033 2.593599 8 6 0 -1.101734 0.360342 -0.833919 9 8 0 -1.849320 1.234651 -0.458617 10 8 0 -1.192426 -0.225410 -2.049767 11 6 0 -2.254217 0.253029 -2.907144 12 6 0 -2.179805 -0.518904 -4.206384 13 1 0 -2.971019 -0.181569 -4.879753 14 1 0 -1.219473 -0.362555 -4.701029 15 1 0 -2.309342 -1.589007 -4.034793 16 1 0 -3.207099 0.105305 -2.395844 17 1 0 -2.122135 1.325807 -3.058589 18 1 0 0.604992 -1.001606 -0.524760 19 6 0 0.878193 -0.741954 3.271118 20 1 0 0.100243 -1.497949 3.161568 21 1 0 1.707203 -1.180969 3.828653 22 1 0 0.470278 0.098089 3.858552 23 1 0 -0.342402 0.970565 1.626034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330504 0.000000 3 N 2.418275 1.422956 0.000000 4 C 3.347804 2.382876 1.467891 0.000000 5 H 4.239173 3.317803 2.093760 1.091476 0.000000 6 H 3.225614 2.626190 2.102796 1.089854 1.770042 7 H 3.842720 2.708487 2.149664 1.102637 1.779282 8 C 1.478329 2.445716 3.776811 4.595319 5.577236 9 O 2.399386 2.880885 4.303535 5.021607 6.067430 10 O 2.327479 3.571074 4.743411 5.566110 6.475785 11 C 3.671725 4.806884 6.079535 6.858428 7.818280 12 C 4.700840 5.961050 7.101646 7.884217 8.767302 13 H 5.669940 6.884140 8.086071 8.851365 9.767650 14 H 4.804501 6.089815 7.131886 7.765733 8.609783 15 H 4.803087 6.087049 7.129788 8.055119 8.867542 16 H 3.993150 4.995103 6.316191 7.226285 8.195533 17 H 3.994448 4.998057 6.318135 6.903403 7.916857 18 H 1.082391 2.102851 2.671665 3.582602 4.293500 19 C 3.480107 2.373887 1.464803 2.414762 2.645322 20 H 3.465920 2.620080 2.100571 3.360812 3.628942 21 H 4.347865 3.312351 2.092825 2.640769 2.399698 22 H 3.957838 2.693729 2.147665 2.722999 3.060278 23 H 2.095966 1.094642 2.163288 2.845396 3.828939 6 7 8 9 10 6 H 0.000000 7 H 1.780080 0.000000 8 C 4.390291 4.871714 0.000000 9 O 4.918324 5.037225 1.210021 0.000000 10 O 5.206629 5.991394 1.352633 2.257221 0.000000 11 C 6.478989 7.164077 2.374446 2.668859 1.446167 12 C 7.408440 8.323245 3.648126 4.150895 2.389990 13 H 8.374206 9.223057 4.489618 4.776017 3.342774 14 H 7.160211 8.260655 3.935859 4.576662 2.654945 15 H 7.656368 8.585587 3.937495 4.579705 2.654661 16 H 6.995965 7.460568 2.633859 2.621419 2.070760 17 H 6.451508 7.085661 2.631064 2.615835 2.070835 18 H 3.331913 4.321595 2.205311 3.320973 2.481701 19 C 3.359898 2.716555 4.688976 5.025655 5.732896 20 H 4.184175 3.725124 4.567484 4.936966 5.518003 21 H 3.629398 3.041621 5.657327 6.071635 6.623954 22 H 3.725729 2.559589 4.955732 5.030929 6.146337 23 H 3.202147 2.733523 2.645814 2.585790 3.957829 11 12 13 14 15 11 C 0.000000 12 C 1.513090 0.000000 13 H 2.143332 1.092356 0.000000 14 H 2.160478 1.091493 1.769918 0.000000 15 H 2.160493 1.091487 1.769931 1.770839 0.000000 16 H 1.091436 2.173252 2.511541 3.079518 2.522462 17 H 1.091437 2.173412 2.511857 2.522494 3.079637 18 H 3.927460 4.641385 5.694408 4.601988 4.599860 19 C 6.998064 8.081716 9.031455 8.252229 8.015872 20 H 6.740821 7.774565 8.707948 8.053025 7.589598 21 H 7.944819 8.950362 9.935839 9.054873 8.839282 22 H 7.295308 8.511569 9.395675 8.736926 8.536830 23 H 4.971881 6.293780 7.110719 6.525197 6.516535 16 17 18 19 20 16 H 0.000000 17 H 1.762386 0.000000 18 H 4.388422 4.390258 0.000000 19 C 7.037181 7.303615 3.814544 0.000000 20 H 6.662864 7.183517 3.753684 1.090292 0.000000 21 H 8.034253 8.269332 4.494357 1.091255 1.768559 22 H 7.255385 7.488306 4.521161 1.103242 1.780463 23 H 5.013050 5.023877 3.068050 2.669995 2.940639 21 22 23 21 H 0.000000 22 H 1.779569 0.000000 23 H 3.698852 2.530968 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9270141 0.4572332 0.4456400 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6273611326 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000232 -0.000060 -0.000094 Rot= 1.000000 0.000023 0.000003 0.000059 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.905327658 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801786 0.000953442 -0.000506114 2 6 -0.001059835 -0.001604488 0.000392314 3 7 -0.000226218 0.001073623 0.000994435 4 6 0.000445675 -0.000423760 -0.000916582 5 1 -0.000003547 0.000000231 0.000000752 6 1 0.000003490 0.000004079 0.000005189 7 1 -0.000000326 0.000004112 0.000003468 8 6 0.000016382 -0.000012082 -0.000019176 9 8 -0.000002771 0.000012310 0.000014899 10 8 0.000014268 -0.000003189 0.000011843 11 6 -0.000014150 0.000002775 -0.000003438 12 6 0.000004159 -0.000001665 0.000002905 13 1 -0.000000085 0.000000974 0.000000897 14 1 0.000000461 -0.000000477 -0.000000726 15 1 0.000000024 0.000001467 0.000000433 16 1 -0.000000459 -0.000000339 0.000000881 17 1 0.000002689 -0.000004672 0.000001859 18 1 0.000001590 -0.000001354 -0.000000167 19 6 -0.000002742 -0.000004408 0.000003210 20 1 -0.000001278 0.000004087 -0.000000004 21 1 0.000004308 -0.000002743 0.000001371 22 1 0.000007743 0.000004665 -0.000003002 23 1 0.000008835 -0.000002590 0.000014755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604488 RMS 0.000362620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360117 RMS 0.000199526 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 10 out of 31 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 1 2 3 4 DE= -2.34D-07 DEPred=-2.46D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.79D-03 DXMaxT set to 8.59D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00251 0.00324 0.00382 0.00515 0.00586 Eigenvalues --- 0.01568 0.01881 0.02078 0.02170 0.02847 Eigenvalues --- 0.05364 0.05648 0.05726 0.05821 0.06988 Eigenvalues --- 0.07312 0.07540 0.07633 0.07823 0.11255 Eigenvalues --- 0.11953 0.13620 0.14004 0.14918 0.15738 Eigenvalues --- 0.15997 0.16003 0.16121 0.16302 0.16416 Eigenvalues --- 0.16989 0.17658 0.18897 0.20653 0.21540 Eigenvalues --- 0.22194 0.22809 0.25063 0.25406 0.28041 Eigenvalues --- 0.30912 0.33045 0.34045 0.34294 0.34444 Eigenvalues --- 0.34505 0.34540 0.34589 0.34617 0.34642 Eigenvalues --- 0.34791 0.35113 0.35162 0.35497 0.36060 Eigenvalues --- 0.38306 0.38798 0.40731 0.48822 0.53594 Eigenvalues --- 0.58033 0.965681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.73672506D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72306 0.27966 -0.00271 Iteration 1 RMS(Cart)= 0.00042286 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51429 -0.00001 -0.00005 0.00004 -0.00000 2.51429 R2 2.79364 -0.00002 -0.00003 -0.00001 -0.00004 2.79359 R3 2.04542 0.00000 0.00001 -0.00000 0.00000 2.04543 R4 2.68900 -0.00002 0.00002 -0.00007 -0.00005 2.68894 R5 2.06857 -0.00000 0.00003 -0.00004 -0.00001 2.06856 R6 2.77391 -0.00002 0.00012 -0.00020 -0.00009 2.77382 R7 2.76808 -0.00000 -0.00004 0.00003 -0.00001 2.76807 R8 2.06259 -0.00000 0.00002 -0.00002 -0.00000 2.06259 R9 2.05953 -0.00000 -0.00001 0.00001 0.00000 2.05953 R10 2.08368 0.00001 -0.00002 0.00003 0.00002 2.08370 R11 2.28661 0.00002 0.00001 -0.00000 0.00001 2.28662 R12 2.55611 -0.00001 0.00000 -0.00002 -0.00002 2.55609 R13 2.73286 0.00000 -0.00003 0.00004 0.00001 2.73287 R14 2.85933 -0.00000 -0.00001 -0.00000 -0.00001 2.85932 R15 2.06252 0.00000 0.00001 -0.00001 0.00000 2.06252 R16 2.06252 -0.00000 -0.00000 -0.00001 -0.00001 2.06251 R17 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R18 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 R19 2.06261 -0.00000 -0.00000 -0.00000 -0.00000 2.06261 R20 2.06035 -0.00000 -0.00000 -0.00001 -0.00001 2.06034 R21 2.06217 0.00001 0.00001 0.00001 0.00002 2.06219 R22 2.08483 -0.00000 -0.00001 0.00002 0.00000 2.08483 A1 2.11178 -0.00001 -0.00000 -0.00002 -0.00003 2.11175 A2 2.11053 0.00000 -0.00003 0.00004 0.00000 2.11053 A3 2.06088 0.00000 0.00003 -0.00001 0.00002 2.06091 A4 2.14384 0.00003 -0.00012 0.00025 0.00013 2.14397 A5 2.08182 0.00001 0.00001 0.00002 0.00003 2.08185 A6 2.05740 -0.00004 0.00011 -0.00026 -0.00016 2.05724 A7 1.93770 -0.00008 0.00005 -0.00003 0.00002 1.93772 A8 1.92986 -0.00008 -0.00000 0.00007 0.00007 1.92993 A9 1.93473 0.00055 0.00001 -0.00013 -0.00012 1.93462 A10 1.90062 -0.00001 -0.00002 0.00003 0.00001 1.90063 A11 1.91486 0.00001 -0.00003 0.00012 0.00008 1.91494 A12 1.96743 -0.00000 -0.00001 -0.00001 -0.00002 1.96741 A13 1.89326 -0.00000 -0.00002 -0.00000 -0.00002 1.89324 A14 1.89147 -0.00000 0.00003 -0.00006 -0.00002 1.89145 A15 1.89477 -0.00000 0.00005 -0.00008 -0.00003 1.89474 A16 2.20070 -0.00001 0.00002 -0.00006 -0.00004 2.20066 A17 1.92899 -0.00001 -0.00004 0.00003 -0.00001 1.92898 A18 2.15349 0.00002 0.00002 0.00003 0.00004 2.15353 A19 2.02514 -0.00000 -0.00005 0.00004 -0.00001 2.02513 A20 1.87988 -0.00000 -0.00001 -0.00001 -0.00002 1.87985 A21 1.89493 0.00000 0.00004 -0.00005 -0.00000 1.89493 A22 1.89504 -0.00000 -0.00002 0.00000 -0.00002 1.89502 A23 1.95642 0.00000 0.00001 0.00001 0.00002 1.95644 A24 1.95665 0.00000 -0.00001 0.00002 0.00001 1.95666 A25 1.87936 0.00000 -0.00000 0.00002 0.00002 1.87938 A26 1.91362 -0.00000 -0.00001 -0.00001 -0.00001 1.91360 A27 1.93834 0.00000 0.00001 -0.00001 0.00000 1.93834 A28 1.93837 -0.00000 -0.00001 0.00002 0.00000 1.93837 A29 1.88987 0.00000 0.00000 -0.00000 0.00000 1.88987 A30 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A31 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A32 1.91506 0.00000 -0.00002 0.00006 0.00003 1.91509 A33 1.90327 -0.00000 0.00004 -0.00003 0.00001 1.90328 A34 1.96779 -0.00001 -0.00007 0.00000 -0.00006 1.96773 A35 1.89066 0.00000 0.00001 0.00001 0.00003 1.89069 A36 1.89404 0.00000 0.00002 -0.00000 0.00001 1.89406 A37 1.89144 0.00000 0.00002 -0.00004 -0.00001 1.89142 D1 -3.13462 0.00036 0.00011 -0.00000 0.00011 -3.13451 D2 0.02439 -0.00035 0.00034 -0.00035 -0.00001 0.02438 D3 0.00802 0.00036 -0.00008 0.00028 0.00020 0.00822 D4 -3.11616 -0.00035 0.00015 -0.00007 0.00008 -3.11608 D5 0.00258 -0.00000 -0.00015 0.00052 0.00037 0.00295 D6 -3.13455 0.00000 -0.00013 0.00055 0.00042 -3.13413 D7 -3.14003 0.00000 0.00003 0.00025 0.00028 -3.13975 D8 0.00602 0.00001 0.00005 0.00028 0.00033 0.00635 D9 1.88496 -0.00136 0.00000 0.00000 -0.00000 1.88496 D10 -2.24320 -0.00077 0.00005 -0.00013 -0.00008 -2.24329 D11 -1.27382 -0.00066 -0.00023 0.00035 0.00012 -1.27370 D12 0.88121 -0.00006 -0.00018 0.00022 0.00004 0.88124 D13 -3.09094 0.00011 -0.00042 0.00039 -0.00003 -3.09097 D14 -1.02123 0.00011 -0.00047 0.00047 -0.00000 -1.02123 D15 1.09254 0.00012 -0.00044 0.00045 0.00001 1.09255 D16 1.04001 -0.00012 -0.00046 0.00041 -0.00005 1.03996 D17 3.10972 -0.00011 -0.00051 0.00049 -0.00002 3.10970 D18 -1.05969 -0.00011 -0.00048 0.00046 -0.00002 -1.05970 D19 1.03108 -0.00012 -0.00063 -0.00047 -0.00110 1.02998 D20 3.09933 -0.00011 -0.00060 -0.00043 -0.00104 3.09829 D21 -1.08215 -0.00012 -0.00059 -0.00050 -0.00109 -1.08324 D22 -3.09536 0.00011 -0.00056 -0.00054 -0.00110 -3.09647 D23 -1.02711 0.00011 -0.00054 -0.00051 -0.00104 -1.02816 D24 1.07459 0.00011 -0.00053 -0.00057 -0.00110 1.07349 D25 3.13688 -0.00001 -0.00000 -0.00018 -0.00018 3.13670 D26 -0.00040 -0.00000 0.00002 -0.00015 -0.00013 -0.00053 D27 3.13821 -0.00000 -0.00007 -0.00006 -0.00013 3.13808 D28 -1.02284 -0.00000 -0.00004 -0.00008 -0.00012 -1.02296 D29 1.01575 0.00000 -0.00004 -0.00008 -0.00011 1.01563 D30 3.14129 0.00000 0.00002 0.00001 0.00003 3.14132 D31 -1.05404 0.00000 0.00003 -0.00000 0.00002 -1.05401 D32 1.05338 0.00000 0.00003 0.00000 0.00003 1.05341 D33 1.05787 0.00000 -0.00002 0.00006 0.00004 1.05791 D34 -3.13745 0.00000 -0.00002 0.00005 0.00003 -3.13742 D35 -1.03004 0.00000 -0.00002 0.00006 0.00004 -1.02999 D36 -1.05822 -0.00000 -0.00002 0.00001 -0.00000 -1.05823 D37 1.02964 -0.00000 -0.00001 0.00000 -0.00001 1.02963 D38 3.13705 -0.00000 -0.00001 0.00001 -0.00000 3.13705 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.796328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015137 -0.222225 -0.060146 2 6 0 0.286740 0.197653 1.172807 3 7 0 1.356278 -0.329367 1.949380 4 6 0 2.448977 0.643340 2.069458 5 1 0 3.269478 0.186422 2.625622 6 1 0 2.811888 0.912964 1.077803 7 1 0 2.143911 1.564065 2.593890 8 6 0 -1.101447 0.360523 -0.834118 9 8 0 -1.848827 1.235018 -0.458826 10 8 0 -1.192356 -0.225398 -2.049857 11 6 0 -2.254268 0.252975 -2.907134 12 6 0 -2.179962 -0.519032 -4.206331 13 1 0 -2.971244 -0.181737 -4.879640 14 1 0 -1.219679 -0.362701 -4.701078 15 1 0 -2.309475 -1.589125 -4.034669 16 1 0 -3.207082 0.105252 -2.395706 17 1 0 -2.122209 1.325741 -3.058644 18 1 0 0.605212 -1.001514 -0.525007 19 6 0 0.878220 -0.742064 3.271036 20 1 0 0.099606 -1.497355 3.161418 21 1 0 1.707018 -1.181954 3.828217 22 1 0 0.471173 0.098132 3.858856 23 1 0 -0.342342 0.970386 1.625977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330503 0.000000 3 N 2.418332 1.422928 0.000000 4 C 3.347834 2.382832 1.467845 0.000000 5 H 4.239231 3.317759 2.093724 1.091474 0.000000 6 H 3.225740 2.626227 2.102816 1.089854 1.770027 7 H 3.842710 2.708439 2.149615 1.102647 1.779273 8 C 1.478305 2.445677 3.776800 4.595242 5.577194 9 O 2.399347 2.880799 4.303423 5.021297 6.067160 10 O 2.327445 3.571031 4.743441 5.566216 6.475929 11 C 3.671696 4.806839 6.079546 6.858525 7.818413 12 C 4.700788 5.960989 7.101672 7.884397 8.767534 13 H 5.669888 6.884077 8.086084 8.851526 9.767861 14 H 4.804451 6.089813 7.131988 7.766036 8.610145 15 H 4.803027 6.086930 7.129767 8.055255 8.867737 16 H 3.993091 4.994959 6.316084 7.226218 8.195496 17 H 3.994426 4.998079 6.318192 6.903539 7.917021 18 H 1.082393 2.102855 2.671792 3.582773 4.293713 19 C 3.480218 2.373917 1.464799 2.414624 2.645140 20 H 3.465771 2.619665 2.100585 3.360728 3.629088 21 H 4.347748 3.312357 2.092834 2.641104 2.399994 22 H 3.958431 2.694212 2.147618 2.722297 3.059277 23 H 2.095978 1.094634 2.163158 2.845188 3.828725 6 7 8 9 10 6 H 0.000000 7 H 1.780070 0.000000 8 C 4.390310 4.871560 0.000000 9 O 4.918050 5.036795 1.210027 0.000000 10 O 5.206928 5.991431 1.352623 2.257244 0.000000 11 C 6.479294 7.164091 2.374438 2.668895 1.446175 12 C 7.408864 8.323352 3.648100 4.150920 2.389973 13 H 8.374612 9.223139 4.489592 4.776045 3.342757 14 H 7.160749 8.260915 3.935786 4.576596 2.654914 15 H 7.656774 8.585631 3.937510 4.579807 2.654654 16 H 6.996118 7.460384 2.633898 2.621589 2.070764 17 H 6.451814 7.085741 2.630992 2.615726 2.070823 18 H 3.332214 4.321726 2.205306 3.320958 2.481687 19 C 3.359831 2.716383 4.689037 5.025685 5.732899 20 H 4.184205 3.724724 4.567116 4.936438 5.517647 21 H 3.629628 3.042213 5.657215 6.071617 6.623679 22 H 3.725205 2.558740 4.956409 5.031629 6.146941 23 H 3.202025 2.733270 2.645797 2.585717 3.957800 11 12 13 14 15 11 C 0.000000 12 C 1.513086 0.000000 13 H 2.143318 1.092355 0.000000 14 H 2.160478 1.091494 1.769919 0.000000 15 H 2.160490 1.091486 1.769931 1.770840 0.000000 16 H 1.091437 2.173262 2.511555 3.079528 2.522462 17 H 1.091431 2.173409 2.511847 2.522495 3.079632 18 H 3.927453 4.641350 5.694374 4.601942 4.599827 19 C 6.998025 8.081661 9.031382 8.252254 8.015749 20 H 6.740303 7.774141 8.707444 8.052751 7.589187 21 H 7.944542 8.949975 9.935459 9.054590 8.838721 22 H 7.295931 8.512147 9.396269 8.737494 8.537363 23 H 4.971844 6.293730 7.110666 6.525218 6.516412 16 17 18 19 20 16 H 0.000000 17 H 1.762393 0.000000 18 H 4.388397 4.390245 0.000000 19 C 7.037016 7.303646 3.814681 0.000000 20 H 6.662144 7.183001 3.753828 1.090284 0.000000 21 H 8.033834 8.269242 4.494118 1.091265 1.768579 22 H 7.255974 7.488956 4.521664 1.103244 1.780466 23 H 5.012896 5.023931 3.068058 2.669920 2.939837 21 22 23 21 H 0.000000 22 H 1.779570 0.000000 23 H 3.698960 2.531478 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9273728 0.4572251 0.4456450 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6301453000 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000122 0.000039 -0.000089 Rot= 1.000000 0.000018 0.000003 0.000030 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) = -479.905327686 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818236 0.000942395 -0.000493212 2 6 -0.001064573 -0.001576863 0.000406256 3 7 -0.000220124 0.001037063 0.000989659 4 6 0.000465315 -0.000405778 -0.000920713 5 1 -0.000001450 -0.000001012 0.000002672 6 1 0.000000973 0.000000733 0.000002422 7 1 -0.000000094 0.000001388 0.000002842 8 6 0.000007461 -0.000009873 -0.000007712 9 8 -0.000003877 0.000006624 0.000003139 10 8 0.000005419 -0.000000048 0.000009059 11 6 -0.000004430 0.000001769 -0.000002795 12 6 0.000000375 -0.000000473 0.000000733 13 1 -0.000000261 0.000000006 -0.000000603 14 1 -0.000000107 -0.000000025 0.000000205 15 1 0.000000012 0.000000602 0.000000406 16 1 -0.000000333 -0.000000328 0.000000103 17 1 0.000000513 -0.000001638 0.000000438 18 1 0.000003098 0.000001987 -0.000001054 19 6 -0.000005729 0.000000561 0.000006577 20 1 0.000001460 -0.000001822 -0.000000383 21 1 0.000000509 0.000000396 -0.000001373 22 1 0.000000945 0.000001422 -0.000002195 23 1 -0.000003336 0.000002915 0.000005531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576863 RMS 0.000359521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364908 RMS 0.000200096 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 10 out of 31 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 1 2 3 4 5 DE= -2.77D-08 DEPred=-2.80D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.79D-03 DXMaxT set to 8.59D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00251 0.00363 0.00405 0.00488 0.00586 Eigenvalues --- 0.01604 0.01910 0.02073 0.02146 0.02881 Eigenvalues --- 0.05363 0.05646 0.05719 0.05821 0.06987 Eigenvalues --- 0.07320 0.07504 0.07578 0.07819 0.11261 Eigenvalues --- 0.11969 0.13621 0.14074 0.14802 0.15501 Eigenvalues --- 0.15802 0.16004 0.16012 0.16150 0.16355 Eigenvalues --- 0.16946 0.17672 0.18862 0.19648 0.21805 Eigenvalues --- 0.22170 0.22278 0.24873 0.25353 0.28094 Eigenvalues --- 0.30924 0.32954 0.33985 0.34290 0.34453 Eigenvalues --- 0.34506 0.34522 0.34576 0.34617 0.34639 Eigenvalues --- 0.34672 0.35114 0.35236 0.35612 0.36069 Eigenvalues --- 0.38311 0.38990 0.40893 0.48836 0.53417 Eigenvalues --- 0.58183 0.963691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.22506992D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91135 0.09061 -0.00649 0.00453 Iteration 1 RMS(Cart)= 0.00015563 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51429 -0.00001 -0.00000 -0.00001 -0.00001 2.51427 R2 2.79359 -0.00001 0.00001 -0.00003 -0.00002 2.79357 R3 2.04543 0.00000 -0.00000 0.00000 0.00000 2.04543 R4 2.68894 -0.00001 0.00001 -0.00003 -0.00002 2.68892 R5 2.06856 0.00001 0.00000 0.00001 0.00001 2.06857 R6 2.77382 0.00000 0.00001 -0.00001 0.00000 2.77383 R7 2.76807 0.00000 0.00000 0.00001 0.00001 2.76808 R8 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R9 2.05953 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R10 2.08370 0.00000 -0.00000 0.00001 0.00001 2.08371 R11 2.28662 0.00001 -0.00000 0.00001 0.00001 2.28663 R12 2.55609 -0.00001 0.00000 -0.00001 -0.00001 2.55607 R13 2.73287 0.00000 -0.00000 0.00001 0.00001 2.73289 R14 2.85932 -0.00000 0.00000 -0.00000 -0.00000 2.85932 R15 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R16 2.06251 -0.00000 0.00000 -0.00001 -0.00001 2.06250 R17 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R18 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06034 0.00000 0.00000 -0.00000 0.00000 2.06034 R21 2.06219 -0.00000 -0.00000 -0.00000 -0.00000 2.06219 R22 2.08483 -0.00000 0.00000 -0.00000 -0.00000 2.08483 A1 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 A2 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A3 2.06091 0.00000 -0.00000 0.00001 0.00001 2.06092 A4 2.14397 0.00001 -0.00002 0.00006 0.00004 2.14401 A5 2.08185 0.00001 -0.00000 0.00000 -0.00000 2.08185 A6 2.05724 -0.00001 0.00002 -0.00006 -0.00004 2.05720 A7 1.93772 -0.00009 -0.00001 0.00004 0.00003 1.93775 A8 1.92993 -0.00009 -0.00001 0.00000 -0.00001 1.92992 A9 1.93462 0.00057 -0.00001 -0.00001 -0.00002 1.93460 A10 1.90063 -0.00000 -0.00000 -0.00003 -0.00003 1.90059 A11 1.91494 0.00000 -0.00001 0.00004 0.00004 1.91498 A12 1.96741 -0.00000 0.00000 0.00000 0.00000 1.96741 A13 1.89324 0.00000 0.00001 0.00000 0.00001 1.89325 A14 1.89145 -0.00000 -0.00000 -0.00002 -0.00002 1.89143 A15 1.89474 -0.00000 0.00000 0.00000 0.00001 1.89475 A16 2.20066 -0.00000 0.00000 -0.00001 -0.00001 2.20065 A17 1.92898 -0.00000 0.00000 -0.00000 -0.00000 1.92898 A18 2.15353 0.00000 -0.00000 0.00001 0.00001 2.15354 A19 2.02513 -0.00000 0.00000 -0.00001 -0.00001 2.02512 A20 1.87985 0.00000 0.00000 -0.00000 -0.00000 1.87985 A21 1.89493 0.00000 -0.00000 0.00000 0.00000 1.89493 A22 1.89502 -0.00000 0.00000 -0.00001 -0.00001 1.89501 A23 1.95644 0.00000 -0.00000 0.00000 0.00000 1.95645 A24 1.95666 0.00000 0.00000 0.00000 0.00000 1.95666 A25 1.87938 0.00000 -0.00000 0.00001 0.00001 1.87938 A26 1.91360 0.00000 0.00000 0.00000 0.00000 1.91361 A27 1.93834 -0.00000 -0.00000 -0.00000 -0.00000 1.93834 A28 1.93837 -0.00000 0.00000 -0.00000 -0.00000 1.93837 A29 1.88987 -0.00000 -0.00000 0.00000 -0.00000 1.88987 A30 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A31 1.89241 0.00000 -0.00000 0.00000 0.00000 1.89242 A32 1.91509 0.00000 -0.00000 0.00000 0.00000 1.91509 A33 1.90328 -0.00000 -0.00000 -0.00002 -0.00002 1.90326 A34 1.96773 -0.00000 0.00001 -0.00003 -0.00002 1.96771 A35 1.89069 0.00000 -0.00000 0.00001 0.00000 1.89069 A36 1.89406 0.00000 -0.00000 0.00002 0.00002 1.89408 A37 1.89142 0.00000 0.00000 0.00001 0.00001 1.89143 D1 -3.13451 0.00035 -0.00002 -0.00004 -0.00006 -3.13457 D2 0.02438 -0.00036 0.00006 -0.00001 0.00005 0.02443 D3 0.00822 0.00035 -0.00003 -0.00010 -0.00012 0.00810 D4 -3.11608 -0.00036 0.00005 -0.00006 -0.00001 -3.11609 D5 0.00295 0.00000 -0.00000 0.00018 0.00018 0.00313 D6 -3.13413 0.00000 -0.00000 0.00019 0.00019 -3.13395 D7 -3.13975 0.00000 0.00000 0.00023 0.00023 -3.13952 D8 0.00635 0.00000 0.00000 0.00024 0.00025 0.00660 D9 1.88496 -0.00136 0.00000 0.00000 -0.00000 1.88496 D10 -2.24329 -0.00076 -0.00002 0.00001 -0.00001 -2.24330 D11 -1.27370 -0.00066 -0.00008 -0.00003 -0.00011 -1.27381 D12 0.88124 -0.00006 -0.00010 -0.00002 -0.00012 0.88112 D13 -3.09097 0.00011 0.00003 -0.00010 -0.00007 -3.09104 D14 -1.02123 0.00011 0.00003 -0.00009 -0.00005 -1.02128 D15 1.09255 0.00011 0.00004 -0.00006 -0.00002 1.09253 D16 1.03996 -0.00011 0.00006 -0.00012 -0.00006 1.03990 D17 3.10970 -0.00011 0.00006 -0.00011 -0.00005 3.10965 D18 -1.05970 -0.00011 0.00006 -0.00007 -0.00001 -1.05972 D19 1.02998 -0.00011 0.00013 0.00004 0.00017 1.03015 D20 3.09829 -0.00011 0.00012 0.00004 0.00016 3.09845 D21 -1.08324 -0.00011 0.00013 0.00002 0.00015 -1.08309 D22 -3.09647 0.00011 0.00011 0.00008 0.00018 -3.09628 D23 -1.02816 0.00011 0.00010 0.00008 0.00018 -1.02798 D24 1.07349 0.00011 0.00011 0.00006 0.00017 1.07366 D25 3.13670 -0.00000 0.00001 -0.00005 -0.00004 3.13666 D26 -0.00053 -0.00000 0.00001 -0.00004 -0.00003 -0.00056 D27 3.13808 -0.00000 0.00002 -0.00007 -0.00006 3.13803 D28 -1.02296 -0.00000 0.00001 -0.00007 -0.00005 -1.02302 D29 1.01563 -0.00000 0.00001 -0.00007 -0.00005 1.01558 D30 3.14132 0.00000 -0.00000 0.00002 0.00002 3.14133 D31 -1.05401 0.00000 -0.00000 0.00002 0.00002 -1.05400 D32 1.05341 0.00000 -0.00000 0.00002 0.00002 1.05343 D33 1.05791 0.00000 -0.00000 0.00002 0.00002 1.05793 D34 -3.13742 0.00000 -0.00000 0.00002 0.00002 -3.13740 D35 -1.02999 -0.00000 -0.00000 0.00002 0.00001 -1.02998 D36 -1.05823 -0.00000 0.00000 0.00001 0.00001 -1.05822 D37 1.02963 -0.00000 0.00000 0.00000 0.00001 1.02963 D38 3.13705 -0.00000 0.00000 0.00000 0.00000 3.13705 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.604756D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3305 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4783 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4229 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0946 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4678 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1026 -DE/DX = 0.0 ! ! R11 R(8,9) 1.21 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3526 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4462 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0914 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0903 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.9943 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.9245 -DE/DX = 0.0 ! ! A3 A(8,1,18) 118.0812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8402 -DE/DX = 0.0 ! ! A5 A(1,2,23) 119.2814 -DE/DX = 0.0 ! ! A6 A(3,2,23) 117.8714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.0234 -DE/DX = -0.0001 ! ! A8 A(2,3,19) 110.577 -DE/DX = -0.0001 ! ! A9 A(4,3,19) 110.8453 -DE/DX = 0.0006 ! ! A10 A(3,4,5) 108.8979 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.7182 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.7241 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.4746 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.3722 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.5606 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.0885 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5227 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.3883 -DE/DX = 0.0 ! ! A19 A(8,10,11) 116.0314 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7076 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.5715 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.5766 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0959 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.1082 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6805 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6415 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0589 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0603 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2815 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2832 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4273 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.7265 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.0498 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.7425 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3285 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5214 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3704 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.594 -DE/DX = 0.0004 ! ! D2 D(8,1,2,23) 1.3967 -DE/DX = -0.0004 ! ! D3 D(18,1,2,3) 0.4713 -DE/DX = 0.0004 ! ! D4 D(18,1,2,23) -178.538 -DE/DX = -0.0004 ! ! D5 D(2,1,8,9) 0.1691 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.5726 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.8944 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.3639 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 108.0 -DE/DX = -0.0014 ! ! D10 D(1,2,3,19) -128.5309 -DE/DX = -0.0008 ! ! D11 D(23,2,3,4) -72.9775 -DE/DX = -0.0007 ! ! D12 D(23,2,3,19) 50.4916 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -177.0995 -DE/DX = 0.0001 ! ! D14 D(2,3,4,6) -58.5122 -DE/DX = 0.0001 ! ! D15 D(2,3,4,7) 62.5986 -DE/DX = 0.0001 ! ! D16 D(19,3,4,5) 59.5853 -DE/DX = -0.0001 ! ! D17 D(19,3,4,6) 178.1726 -DE/DX = -0.0001 ! ! D18 D(19,3,4,7) -60.7166 -DE/DX = -0.0001 ! ! D19 D(2,3,19,20) 59.0136 -DE/DX = -0.0001 ! ! D20 D(2,3,19,21) 177.5189 -DE/DX = -0.0001 ! ! D21 D(2,3,19,22) -62.0653 -DE/DX = -0.0001 ! ! D22 D(4,3,19,20) -177.4144 -DE/DX = 0.0001 ! ! D23 D(4,3,19,21) -58.9091 -DE/DX = 0.0001 ! ! D24 D(4,3,19,22) 61.5066 -DE/DX = 0.0001 ! ! D25 D(1,8,10,11) 179.7198 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0302 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.7989 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.6114 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.1914 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9842 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3906 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3559 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.6139 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.7608 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.0144 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.632 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 58.9932 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04991430 RMS(Int)= 0.01536406 Iteration 2 RMS(Cart)= 0.00282997 RMS(Int)= 0.01532438 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.01532438 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.01532438 Iteration 1 RMS(Cart)= 0.02706659 RMS(Int)= 0.00794234 Iteration 2 RMS(Cart)= 0.01402107 RMS(Int)= 0.00887462 Iteration 3 RMS(Cart)= 0.00724858 RMS(Int)= 0.00996269 Iteration 4 RMS(Cart)= 0.00374443 RMS(Int)= 0.01063774 Iteration 5 RMS(Cart)= 0.00193345 RMS(Int)= 0.01101038 Iteration 6 RMS(Cart)= 0.00099812 RMS(Int)= 0.01120845 Iteration 7 RMS(Cart)= 0.00051521 RMS(Int)= 0.01131212 Iteration 8 RMS(Cart)= 0.00026592 RMS(Int)= 0.01136600 Iteration 9 RMS(Cart)= 0.00013725 RMS(Int)= 0.01139390 Iteration 10 RMS(Cart)= 0.00007084 RMS(Int)= 0.01140833 Iteration 11 RMS(Cart)= 0.00003656 RMS(Int)= 0.01141578 Iteration 12 RMS(Cart)= 0.00001887 RMS(Int)= 0.01141963 Iteration 13 RMS(Cart)= 0.00000974 RMS(Int)= 0.01142162 Iteration 14 RMS(Cart)= 0.00000503 RMS(Int)= 0.01142264 Iteration 15 RMS(Cart)= 0.00000259 RMS(Int)= 0.01142317 Iteration 16 RMS(Cart)= 0.00000134 RMS(Int)= 0.01142344 Iteration 17 RMS(Cart)= 0.00000069 RMS(Int)= 0.01142359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054612 -0.191181 -0.109149 2 6 0 0.368923 0.264364 1.100899 3 7 0 1.400589 -0.310259 1.894942 4 6 0 2.453264 0.664954 2.209214 5 1 0 3.233847 0.168245 2.788524 6 1 0 2.894566 1.040767 1.285269 7 1 0 2.079486 1.522289 2.794167 8 6 0 -1.063499 0.396645 -0.877035 9 8 0 -1.775466 1.306209 -0.516202 10 8 0 -1.201801 -0.229716 -2.068041 11 6 0 -2.270457 0.249181 -2.916617 12 6 0 -2.251130 -0.570977 -4.188195 13 1 0 -3.048840 -0.234504 -4.854298 14 1 0 -1.299278 -0.461369 -4.711245 15 1 0 -2.407478 -1.629943 -3.974403 16 1 0 -3.214170 0.148540 -2.377382 17 1 0 -2.110988 1.311465 -3.110430 18 1 0 0.610074 -1.003985 -0.559266 19 6 0 0.884905 -0.770930 3.186416 20 1 0 0.113127 -1.524495 3.026924 21 1 0 1.698558 -1.227483 3.752485 22 1 0 0.456849 0.046715 3.790963 23 1 0 -0.260946 1.035469 1.555766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330612 0.000000 3 N 2.417068 1.423036 0.000000 4 C 3.444025 2.394434 1.468990 0.000000 5 H 4.316623 3.326426 2.094825 1.091618 0.000000 6 H 3.395208 2.648711 2.104505 1.090714 1.770927 7 H 3.932599 2.715798 2.151217 1.103133 1.779330 8 C 1.478296 2.445721 3.775619 4.686635 5.652935 9 O 2.399386 2.880774 4.302779 5.071614 6.108142 10 O 2.327512 3.571199 4.741746 5.696915 6.589353 11 C 3.671749 4.806973 6.077882 6.982876 7.927960 12 C 4.700990 5.961290 7.099829 8.036522 8.905393 13 H 5.670073 6.884355 8.084269 8.998633 9.901874 14 H 4.804717 6.090205 7.138194 7.952542 8.785907 15 H 4.803343 6.087322 7.119842 8.193319 8.988615 16 H 3.993147 4.995038 6.305494 7.309129 8.262197 17 H 3.994428 4.998167 6.325734 7.039105 8.041883 18 H 1.082494 2.103096 2.670077 3.721182 4.412030 19 C 3.447643 2.384838 1.464941 2.340179 2.560839 20 H 3.408240 2.641026 2.100788 3.307352 3.558243 21 H 4.323042 3.320308 2.092976 2.555892 2.287879 22 H 3.928010 2.700286 2.147782 2.621034 2.954889 23 H 2.091934 1.094642 2.164883 2.816241 3.805962 6 7 8 9 10 6 H 0.000000 7 H 1.781290 0.000000 8 C 4.555956 4.962172 0.000000 9 O 5.012481 5.085852 1.210126 0.000000 10 O 5.444175 6.121881 1.352756 2.257511 0.000000 11 C 6.705216 7.290806 2.374529 2.669141 1.446184 12 C 7.683405 8.478760 3.648361 4.151339 2.390105 13 H 8.639716 9.374704 4.489828 4.776437 3.342874 14 H 7.470135 8.466531 3.936108 4.577059 2.655126 15 H 7.931488 8.711082 3.937896 4.580347 2.654903 16 H 7.178283 7.526945 2.634005 2.621842 2.070845 17 H 6.667161 7.243534 2.631005 2.615841 2.070854 18 H 3.578020 4.448229 2.205354 3.321092 2.481690 19 C 3.306863 2.615288 4.655227 5.010136 5.679487 20 H 4.165373 3.633680 4.507340 4.912577 5.418870 21 H 3.558447 2.936788 5.630204 6.058888 6.579220 22 H 3.634433 2.409122 4.921799 5.012108 6.095528 23 H 3.167089 2.692258 2.640209 2.580722 3.951946 11 12 13 14 15 11 C 0.000000 12 C 1.513256 0.000000 13 H 2.143465 1.092360 0.000000 14 H 2.160731 1.091612 1.770000 0.000000 15 H 2.160739 1.091586 1.769975 1.771048 0.000000 16 H 1.091557 2.173521 2.511806 3.079889 2.522742 17 H 1.091531 2.173661 2.512103 2.522780 3.079973 18 H 3.927466 4.641455 5.694476 4.602063 4.600065 19 C 6.945786 8.016207 8.967452 8.199971 7.928115 20 H 6.644778 7.652244 8.589283 7.937530 7.441985 21 H 7.900034 8.892998 9.879297 9.011585 8.759354 22 H 7.243674 8.448766 9.333246 8.696532 8.444907 23 H 4.965742 6.287653 7.104513 6.526414 6.503444 16 17 18 19 20 16 H 0.000000 17 H 1.762601 0.000000 18 H 4.388474 4.390208 0.000000 19 C 6.971635 7.277501 3.762975 0.000000 20 H 6.563267 7.117336 3.657683 1.090385 0.000000 21 H 7.975186 8.249758 4.452633 1.091286 1.768684 22 H 7.178804 7.471453 4.477939 1.103291 1.780618 23 H 4.997782 5.027148 3.064541 2.689809 2.976181 21 22 23 21 H 0.000000 22 H 1.779579 0.000000 23 H 3.712975 2.547346 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0246876 0.4531463 0.4430534 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.4581981963 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.53D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.027032 0.018990 -0.033441 Rot= 0.999979 0.003785 -0.001146 0.005049 Ang= 0.73 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) = -479.903397807 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002717077 0.001312890 -0.000647302 2 6 -0.007249895 -0.006399220 0.004135321 3 7 0.007272702 0.004832022 0.009513844 4 6 0.003791231 0.003838862 -0.009674286 5 1 -0.000363440 0.000122126 -0.000639214 6 1 0.000668535 0.000630370 0.000406715 7 1 -0.000210272 -0.000433983 -0.000412178 8 6 -0.000502191 0.000375453 -0.000426101 9 8 0.000252076 -0.000303665 -0.000043268 10 8 0.000153044 0.000131268 0.000379484 11 6 -0.000104811 0.000018609 -0.000102878 12 6 0.000052428 -0.000008407 0.000043065 13 1 0.000004912 0.000006342 0.000014637 14 1 -0.000071060 -0.000008348 0.000049772 15 1 0.000013899 0.000066597 -0.000008242 16 1 0.000063434 0.000007689 -0.000031371 17 1 -0.000000895 -0.000079632 0.000017598 18 1 0.000277727 0.000372774 -0.000136245 19 6 -0.008732219 -0.007088577 -0.001424032 20 1 -0.000574334 -0.000375163 0.000920455 21 1 -0.000178400 0.000118885 -0.000569025 22 1 0.000097455 -0.000062961 -0.000433146 23 1 0.002622997 0.002926070 -0.000933605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674286 RMS 0.002847560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015656140 RMS 0.002337575 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00364 0.00405 0.00488 0.00586 Eigenvalues --- 0.01604 0.01928 0.02084 0.02145 0.02882 Eigenvalues --- 0.05363 0.05645 0.05719 0.05821 0.06987 Eigenvalues --- 0.07320 0.07504 0.07575 0.07817 0.11261 Eigenvalues --- 0.11971 0.13621 0.14001 0.14797 0.15465 Eigenvalues --- 0.15744 0.16004 0.16013 0.16145 0.16270 Eigenvalues --- 0.16844 0.17618 0.18750 0.19639 0.21468 Eigenvalues --- 0.22169 0.22268 0.24871 0.25343 0.28094 Eigenvalues --- 0.30920 0.32925 0.33983 0.34290 0.34454 Eigenvalues --- 0.34505 0.34522 0.34575 0.34617 0.34638 Eigenvalues --- 0.34670 0.35114 0.35235 0.35610 0.36068 Eigenvalues --- 0.38316 0.39003 0.40896 0.48826 0.53416 Eigenvalues --- 0.58184 0.963691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.24324654D-03 EMin= 2.51043021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06056866 RMS(Int)= 0.00165444 Iteration 2 RMS(Cart)= 0.00262348 RMS(Int)= 0.00030049 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00030048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030048 Iteration 1 RMS(Cart)= 0.00008342 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00004335 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00002253 RMS(Int)= 0.00003050 Iteration 4 RMS(Cart)= 0.00001171 RMS(Int)= 0.00003259 Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.00003374 Iteration 6 RMS(Cart)= 0.00000316 RMS(Int)= 0.00003436 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003469 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51449 -0.00051 0.00000 -0.00180 -0.00180 2.51269 R2 2.79357 0.00024 0.00000 0.00313 0.00313 2.79671 R3 2.04562 -0.00008 0.00000 -0.00038 -0.00038 2.04524 R4 2.68915 -0.00064 0.00000 0.00573 0.00573 2.69488 R5 2.06857 0.00016 0.00000 0.00082 0.00082 2.06939 R6 2.77599 0.00334 0.00000 -0.00406 -0.00406 2.77193 R7 2.76834 0.00431 0.00000 0.00257 0.00257 2.77091 R8 2.06286 -0.00065 0.00000 -0.00032 -0.00032 2.06254 R9 2.06115 0.00014 0.00000 -0.00093 -0.00093 2.06022 R10 2.08462 -0.00048 0.00000 -0.00019 -0.00019 2.08443 R11 2.28681 -0.00039 0.00000 -0.00106 -0.00106 2.28574 R12 2.55634 -0.00039 0.00000 -0.00052 -0.00052 2.55582 R13 2.73289 0.00004 0.00000 -0.00044 -0.00044 2.73245 R14 2.85964 -0.00011 0.00000 -0.00025 -0.00025 2.85939 R15 2.06274 -0.00007 0.00000 -0.00020 -0.00020 2.06254 R16 2.06270 -0.00008 0.00000 0.00003 0.00003 2.06272 R17 2.06426 -0.00001 0.00000 -0.00009 -0.00009 2.06417 R18 2.06285 -0.00009 0.00000 -0.00022 -0.00022 2.06262 R19 2.06280 -0.00007 0.00000 -0.00010 -0.00010 2.06270 R20 2.06053 0.00053 0.00000 -0.00022 -0.00022 2.06031 R21 2.06223 -0.00048 0.00000 0.00012 0.00012 2.06236 R22 2.08492 -0.00032 0.00000 -0.00007 -0.00007 2.08485 A1 2.11169 -0.00009 0.00000 0.00156 0.00156 2.11325 A2 2.11063 0.00001 0.00000 -0.00182 -0.00182 2.10881 A3 2.06087 0.00008 0.00000 0.00026 0.00026 2.06112 A4 2.14176 -0.00064 0.00000 -0.00173 -0.00337 2.13839 A5 2.07503 0.00111 0.00000 0.01144 0.00981 2.08484 A6 2.05980 -0.00009 0.00000 0.00169 0.00005 2.05984 A7 1.95069 -0.00617 0.00000 -0.02345 -0.02388 1.92681 A8 1.94303 -0.00646 0.00000 -0.01527 -0.01538 1.92765 A9 1.84669 0.01566 0.00000 0.08847 0.08874 1.93543 A10 1.90062 -0.00027 0.00000 0.00183 0.00183 1.90245 A11 1.91500 0.00157 0.00000 -0.00178 -0.00178 1.91322 A12 1.96772 -0.00078 0.00000 0.00046 0.00046 1.96817 A13 1.89337 -0.00053 0.00000 -0.00076 -0.00076 1.89262 A14 1.89074 0.00040 0.00000 0.00093 0.00093 1.89167 A15 1.89494 -0.00040 0.00000 -0.00070 -0.00070 1.89424 A16 2.20060 -0.00004 0.00000 0.00038 0.00038 2.20098 A17 1.92894 -0.00009 0.00000 -0.00043 -0.00044 1.92851 A18 2.15364 0.00013 0.00000 0.00007 0.00006 2.15370 A19 2.02509 -0.00001 0.00000 0.00011 0.00011 2.02520 A20 1.87984 0.00000 0.00000 0.00010 0.00010 1.87994 A21 1.89491 -0.00000 0.00000 -0.00012 -0.00012 1.89478 A22 1.89494 -0.00001 0.00000 0.00023 0.00023 1.89517 A23 1.95647 0.00000 0.00000 -0.00003 -0.00003 1.95643 A24 1.95669 0.00000 0.00000 -0.00001 -0.00001 1.95669 A25 1.87943 0.00000 0.00000 -0.00016 -0.00016 1.87927 A26 1.91360 -0.00001 0.00000 -0.00018 -0.00018 1.91342 A27 1.93836 -0.00001 0.00000 0.00001 0.00001 1.93838 A28 1.93840 -0.00000 0.00000 0.00013 0.00013 1.93853 A29 1.88984 0.00001 0.00000 0.00009 0.00009 1.88993 A30 1.88983 0.00001 0.00000 0.00002 0.00002 1.88985 A31 1.89246 0.00000 0.00000 -0.00007 -0.00007 1.89239 A32 1.91509 0.00167 0.00000 -0.00067 -0.00067 1.91442 A33 1.90328 -0.00065 0.00000 -0.00140 -0.00140 1.90189 A34 1.96773 -0.00065 0.00000 0.00089 0.00089 1.96862 A35 1.89070 -0.00033 0.00000 0.00186 0.00186 1.89256 A36 1.89411 -0.00045 0.00000 -0.00051 -0.00051 1.89359 A37 1.89135 0.00039 0.00000 -0.00009 -0.00009 1.89126 D1 3.09442 0.00179 0.00000 0.04276 0.04299 3.13741 D2 0.07861 -0.00185 0.00000 -0.06543 -0.06567 0.01294 D3 -0.04609 0.00151 0.00000 0.03994 0.04017 -0.00592 D4 -3.06190 -0.00212 0.00000 -0.06825 -0.06849 -3.13039 D5 0.00313 -0.00015 0.00000 -0.00912 -0.00912 -0.00599 D6 -3.13395 -0.00014 0.00000 -0.01431 -0.01432 3.13492 D7 -3.13952 0.00011 0.00000 -0.00638 -0.00638 3.13729 D8 0.00660 0.00012 0.00000 -0.01158 -0.01157 -0.00498 D9 2.09439 -0.00777 0.00000 0.00000 0.00000 2.09440 D10 -2.12781 0.00365 0.00000 0.08606 0.08583 -2.04199 D11 -1.17194 -0.00409 0.00000 0.10797 0.10786 -1.06409 D12 0.88903 0.00734 0.00000 0.19403 0.19368 1.08272 D13 -3.10852 -0.00075 0.00000 0.00584 0.00587 -3.10266 D14 -1.03859 -0.00064 0.00000 0.00497 0.00499 -1.03360 D15 1.07570 -0.00056 0.00000 0.00312 0.00315 1.07884 D16 1.05695 0.00066 0.00000 -0.01866 -0.01868 1.03827 D17 3.12688 0.00077 0.00000 -0.01953 -0.01955 3.10733 D18 -1.04202 0.00085 0.00000 -0.02138 -0.02140 -1.06342 D19 1.04716 0.00058 0.00000 -0.00616 -0.00636 1.04080 D20 3.11549 0.00078 0.00000 -0.00513 -0.00533 3.11015 D21 -1.06613 0.00042 0.00000 -0.00563 -0.00583 -1.07196 D22 -3.11337 -0.00072 0.00000 0.01255 0.01275 -3.10061 D23 -1.04504 -0.00052 0.00000 0.01357 0.01378 -1.03126 D24 1.05652 -0.00088 0.00000 0.01308 0.01328 1.06981 D25 3.13666 -0.00001 0.00000 0.00761 0.00761 -3.13892 D26 -0.00056 0.00000 0.00000 0.00258 0.00258 0.00202 D27 3.13803 0.00000 0.00000 0.00087 0.00087 3.13889 D28 -1.02301 0.00001 0.00000 0.00081 0.00081 -1.02220 D29 1.01558 0.00000 0.00000 0.00068 0.00068 1.01627 D30 3.14133 0.00000 0.00000 -0.00036 -0.00036 3.14098 D31 -1.05402 0.00000 0.00000 -0.00035 -0.00035 -1.05438 D32 1.05349 0.00000 0.00000 -0.00035 -0.00035 1.05315 D33 1.05796 0.00000 0.00000 -0.00025 -0.00025 1.05770 D34 -3.13740 0.00000 0.00000 -0.00025 -0.00025 -3.13765 D35 -1.02989 -0.00000 0.00000 -0.00024 -0.00024 -1.03013 D36 -1.05829 -0.00000 0.00000 -0.00002 -0.00002 -1.05831 D37 1.02954 -0.00000 0.00000 -0.00001 -0.00001 1.02952 D38 3.13705 -0.00001 0.00000 -0.00001 -0.00001 3.13705 Item Value Threshold Converged? Maximum Force 0.012395 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.203937 0.001800 NO RMS Displacement 0.060888 0.001200 NO Predicted change in Energy=-1.752793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031980 -0.202779 -0.070192 2 6 0 0.360651 0.273111 1.127097 3 7 0 1.407075 -0.290378 1.915230 4 6 0 2.443857 0.712686 2.180896 5 1 0 3.250570 0.247731 2.750360 6 1 0 2.852415 1.075578 1.237510 7 1 0 2.065829 1.575790 2.754335 8 6 0 -1.063609 0.403669 -0.858968 9 8 0 -1.749118 1.341839 -0.522877 10 8 0 -1.208984 -0.239323 -2.039913 11 6 0 -2.249523 0.260375 -2.910752 12 6 0 -2.243983 -0.584079 -4.166301 13 1 0 -3.021464 -0.232664 -4.848343 14 1 0 -1.282856 -0.517812 -4.679333 15 1 0 -2.439946 -1.632633 -3.934840 16 1 0 -3.202507 0.203255 -2.381768 17 1 0 -2.050531 1.312551 -3.122419 18 1 0 0.560816 -1.045447 -0.496344 19 6 0 0.870235 -0.831869 3.167680 20 1 0 0.132423 -1.603832 2.947704 21 1 0 1.684371 -1.284580 3.736262 22 1 0 0.393457 -0.061204 3.796907 23 1 0 -0.196412 1.120016 1.541374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329661 0.000000 3 N 2.416705 1.426070 0.000000 4 C 3.423832 2.375598 1.466844 0.000000 5 H 4.303231 3.314704 2.094153 1.091448 0.000000 6 H 3.361418 2.620120 2.100987 1.090223 1.769908 7 H 3.908683 2.693049 2.149566 1.103035 1.779710 8 C 1.479953 2.447451 3.779174 4.651729 5.627052 9 O 2.400641 2.883699 4.309298 5.028644 6.075198 10 O 2.328331 3.571595 4.742312 5.662578 6.562893 11 C 3.672675 4.808055 6.079814 6.939544 7.892995 12 C 4.701436 5.961456 7.099402 7.996521 8.872554 13 H 5.670550 6.884794 8.084628 8.953972 9.864557 14 H 4.803355 6.086157 7.125708 7.903496 8.737182 15 H 4.805247 6.090846 7.129133 8.170329 8.978287 16 H 3.996268 5.001311 6.321085 7.277283 8.245176 17 H 3.993641 4.995260 6.316829 6.977429 7.982798 18 H 1.082295 2.101005 2.664953 3.715439 4.410009 19 C 3.403269 2.375844 1.466301 2.415715 2.646826 20 H 3.328773 2.624806 2.101404 3.361098 3.631814 21 H 4.288331 3.314570 2.093200 2.642925 2.402698 22 H 3.886537 2.690860 2.149570 2.722965 3.058398 23 H 2.097402 1.095077 2.167982 2.746984 3.755557 6 7 8 9 10 6 H 0.000000 7 H 1.780361 0.000000 8 C 4.492430 4.921708 0.000000 9 O 4.933960 5.034747 1.209563 0.000000 10 O 5.381954 6.083079 1.352481 2.256816 0.000000 11 C 6.625888 7.241947 2.374182 2.668692 1.445953 12 C 7.611104 8.434140 3.647928 4.150734 2.389897 13 H 8.558712 9.324793 4.489235 4.775728 3.342515 14 H 7.392455 8.417617 3.936037 4.577317 2.655099 15 H 7.880145 8.679922 3.937235 4.578889 2.654680 16 H 7.107897 7.484569 2.633243 2.619960 2.070477 17 H 6.565365 7.179830 2.631215 2.617122 2.070830 18 H 3.571613 4.438791 2.206851 3.321993 2.482868 19 C 3.360497 2.719765 4.634673 5.020580 5.638553 20 H 4.183581 3.726318 4.466688 4.925657 5.342057 21 H 3.630210 3.048180 5.614064 6.068541 6.544330 22 H 3.726830 2.561940 4.900645 5.021921 6.055412 23 H 3.064253 2.607055 2.650816 2.592534 3.962161 11 12 13 14 15 11 C 0.000000 12 C 1.513122 0.000000 13 H 2.143184 1.092314 0.000000 14 H 2.160532 1.091494 1.769924 0.000000 15 H 2.160670 1.091531 1.769905 1.770862 0.000000 16 H 1.091451 2.173297 2.511333 3.079578 2.522700 17 H 1.091547 2.173550 2.511814 2.522605 3.079899 18 H 3.928427 4.642019 5.695019 4.601621 4.601371 19 C 6.919047 7.971639 8.930901 8.143098 7.876821 20 H 6.593211 7.569429 8.520883 7.832888 7.347606 21 H 7.876877 8.852862 9.846159 8.956260 8.716475 22 H 7.216748 8.404890 9.296851 8.652466 8.383166 23 H 4.977517 6.298733 7.116119 6.523805 6.526825 16 17 18 19 20 16 H 0.000000 17 H 1.762427 0.000000 18 H 4.390522 4.390394 0.000000 19 C 6.960969 7.259115 3.683263 0.000000 20 H 6.541452 7.079334 3.515221 1.090267 0.000000 21 H 7.970290 8.230194 4.385717 1.091352 1.769828 22 H 7.153805 7.465746 4.407806 1.103254 1.780165 23 H 5.026739 5.022529 3.068375 2.755442 3.083057 21 22 23 21 H 0.000000 22 H 1.779547 0.000000 23 H 3.759914 2.613552 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9179894 0.4559532 0.4468204 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5504738095 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000546 0.005415 0.014703 Rot= 0.999999 0.000719 0.000131 0.000925 Ang= 0.14 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 Symmetry not 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) = -479.905054881 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453643 0.000502432 -0.000558109 2 6 -0.000200833 -0.001748693 0.000463069 3 7 -0.000647936 0.001885415 0.000357442 4 6 0.000046117 -0.000354937 -0.000309872 5 1 -0.000039680 -0.000003896 -0.000017558 6 1 0.000073375 0.000008623 0.000088360 7 1 -0.000006285 -0.000001896 0.000035359 8 6 0.000415513 -0.000561046 0.000046455 9 8 -0.000099623 0.000287172 0.000216413 10 8 0.000205691 -0.000014405 0.000147080 11 6 -0.000154895 0.000041100 -0.000089147 12 6 0.000009296 -0.000000201 0.000018043 13 1 -0.000011392 0.000003069 -0.000024204 14 1 -0.000004837 0.000000057 0.000002961 15 1 0.000002702 0.000033988 0.000010356 16 1 -0.000011159 0.000007779 -0.000009864 17 1 0.000008897 -0.000079199 0.000010541 18 1 0.000109830 0.000101236 -0.000133694 19 6 -0.000135608 -0.000414810 -0.000032632 20 1 0.000071849 0.000038812 0.000012736 21 1 0.000040550 -0.000022819 0.000010045 22 1 0.000112505 -0.000014825 -0.000050776 23 1 0.000669566 0.000307044 -0.000193004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885415 RMS 0.000380641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747236 RMS 0.000178178 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-1.75D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.4449D+00 8.5002D-01 Trust test= 9.45D-01 RLast= 2.83D-01 DXMaxT set to 8.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00363 0.00405 0.00488 0.00586 Eigenvalues --- 0.01607 0.01911 0.02089 0.02145 0.02891 Eigenvalues --- 0.05362 0.05645 0.05719 0.05822 0.06984 Eigenvalues --- 0.07320 0.07508 0.07582 0.07822 0.11261 Eigenvalues --- 0.11957 0.13622 0.14076 0.15071 0.15475 Eigenvalues --- 0.15824 0.16004 0.16014 0.16153 0.16349 Eigenvalues --- 0.16950 0.17668 0.18964 0.19526 0.21811 Eigenvalues --- 0.22221 0.22268 0.24877 0.25352 0.28091 Eigenvalues --- 0.30915 0.32858 0.33983 0.34291 0.34453 Eigenvalues --- 0.34507 0.34522 0.34578 0.34617 0.34640 Eigenvalues --- 0.34670 0.35113 0.35235 0.35620 0.36069 Eigenvalues --- 0.38352 0.39066 0.40865 0.48779 0.53394 Eigenvalues --- 0.58161 0.963791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.59547915D-05 EMin= 2.51026272D-03 Quartic linear search produced a step of 0.05502. Iteration 1 RMS(Cart)= 0.00980449 RMS(Int)= 0.00005059 Iteration 2 RMS(Cart)= 0.00007014 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002683 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000167 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51269 0.00021 -0.00010 0.00022 0.00013 2.51282 R2 2.79671 -0.00056 0.00017 -0.00211 -0.00194 2.79477 R3 2.04524 0.00003 -0.00002 0.00016 0.00014 2.04538 R4 2.69488 -0.00075 0.00032 -0.00372 -0.00341 2.69147 R5 2.06939 -0.00018 0.00005 -0.00018 -0.00014 2.06926 R6 2.77193 -0.00023 -0.00022 -0.00326 -0.00348 2.76845 R7 2.77091 0.00007 0.00014 -0.00052 -0.00037 2.77053 R8 2.06254 -0.00004 -0.00002 -0.00008 -0.00010 2.06244 R9 2.06022 -0.00005 -0.00005 0.00012 0.00007 2.06030 R10 2.08443 0.00002 -0.00001 0.00066 0.00065 2.08508 R11 2.28574 0.00034 -0.00006 0.00057 0.00051 2.28625 R12 2.55582 -0.00006 -0.00003 -0.00010 -0.00013 2.55569 R13 2.73245 0.00017 -0.00002 0.00037 0.00034 2.73280 R14 2.85939 -0.00003 -0.00001 -0.00009 -0.00010 2.85928 R15 2.06254 0.00000 -0.00001 0.00003 0.00002 2.06256 R16 2.06272 -0.00008 0.00000 -0.00022 -0.00022 2.06250 R17 2.06417 0.00002 -0.00000 0.00007 0.00007 2.06424 R18 2.06262 -0.00001 -0.00001 0.00001 -0.00000 2.06262 R19 2.06270 -0.00003 -0.00001 -0.00009 -0.00009 2.06260 R20 2.06031 -0.00008 -0.00001 -0.00031 -0.00033 2.05998 R21 2.06236 0.00004 0.00001 0.00006 0.00006 2.06242 R22 2.08485 -0.00009 -0.00000 -0.00014 -0.00014 2.08471 A1 2.11325 -0.00015 0.00009 -0.00112 -0.00104 2.11221 A2 2.10881 0.00012 -0.00010 0.00075 0.00065 2.10946 A3 2.06112 0.00002 0.00001 0.00038 0.00039 2.06151 A4 2.13839 0.00073 -0.00019 0.00481 0.00449 2.14287 A5 2.08484 -0.00014 0.00054 -0.00139 -0.00099 2.08385 A6 2.05984 -0.00058 0.00000 -0.00324 -0.00338 2.05646 A7 1.92681 0.00018 -0.00131 0.00734 0.00595 1.93275 A8 1.92765 0.00008 -0.00085 0.00572 0.00481 1.93246 A9 1.93543 0.00006 0.00488 0.00024 0.00508 1.94051 A10 1.90245 -0.00007 0.00010 -0.00044 -0.00034 1.90211 A11 1.91322 0.00016 -0.00010 0.00205 0.00195 1.91517 A12 1.96817 -0.00003 0.00003 0.00052 0.00055 1.96872 A13 1.89262 -0.00005 -0.00004 -0.00050 -0.00054 1.89208 A14 1.89167 0.00000 0.00005 -0.00108 -0.00103 1.89065 A15 1.89424 -0.00002 -0.00004 -0.00063 -0.00067 1.89357 A16 2.20098 -0.00018 0.00002 -0.00048 -0.00046 2.20052 A17 1.92851 0.00001 -0.00002 -0.00005 -0.00007 1.92844 A18 2.15370 0.00017 0.00000 0.00053 0.00053 2.15423 A19 2.02520 0.00003 0.00001 -0.00020 -0.00019 2.02501 A20 1.87994 0.00001 0.00001 -0.00008 -0.00008 1.87986 A21 1.89478 0.00002 -0.00001 0.00030 0.00029 1.89507 A22 1.89517 -0.00002 0.00001 -0.00033 -0.00032 1.89486 A23 1.95643 -0.00001 -0.00000 0.00018 0.00018 1.95661 A24 1.95669 -0.00001 -0.00000 -0.00022 -0.00022 1.95647 A25 1.87927 0.00001 -0.00001 0.00015 0.00014 1.87941 A26 1.91342 0.00002 -0.00001 0.00010 0.00009 1.91351 A27 1.93838 0.00000 0.00000 -0.00004 -0.00004 1.93833 A28 1.93853 -0.00003 0.00001 -0.00017 -0.00016 1.93837 A29 1.88993 -0.00001 0.00000 0.00000 0.00001 1.88993 A30 1.88985 0.00000 0.00000 0.00007 0.00007 1.88992 A31 1.89239 0.00001 -0.00000 0.00005 0.00004 1.89243 A32 1.91442 0.00002 -0.00004 0.00014 0.00010 1.91452 A33 1.90189 -0.00002 -0.00008 -0.00083 -0.00091 1.90097 A34 1.96862 -0.00007 0.00005 -0.00012 -0.00007 1.96855 A35 1.89256 -0.00000 0.00010 0.00023 0.00033 1.89289 A36 1.89359 0.00006 -0.00003 0.00077 0.00075 1.89434 A37 1.89126 0.00001 -0.00000 -0.00018 -0.00018 1.89108 D1 3.13741 0.00010 0.00237 -0.00015 0.00223 3.13964 D2 0.01294 -0.00035 -0.00361 -0.01204 -0.01567 -0.00273 D3 -0.00592 0.00008 0.00221 0.00033 0.00256 -0.00337 D4 -3.13039 -0.00037 -0.00377 -0.01157 -0.01535 3.13744 D5 -0.00599 -0.00000 -0.00050 0.00506 0.00456 -0.00143 D6 3.13492 0.00002 -0.00079 0.00520 0.00441 3.13934 D7 3.13729 0.00002 -0.00035 0.00460 0.00425 3.14154 D8 -0.00498 0.00004 -0.00064 0.00474 0.00410 -0.00088 D9 2.09440 -0.00029 0.00000 0.00000 -0.00000 2.09440 D10 -2.04199 -0.00004 0.00472 0.00926 0.01398 -2.02801 D11 -1.06409 0.00016 0.00593 0.01175 0.01766 -1.04642 D12 1.08272 0.00041 0.01066 0.02101 0.03165 1.11436 D13 -3.10266 0.00011 0.00032 0.00411 0.00444 -3.09821 D14 -1.03360 0.00010 0.00027 0.00445 0.00473 -1.02886 D15 1.07884 0.00017 0.00017 0.00544 0.00562 1.08447 D16 1.03827 -0.00015 -0.00103 -0.00841 -0.00945 1.02882 D17 3.10733 -0.00016 -0.00108 -0.00808 -0.00916 3.09817 D18 -1.06342 -0.00009 -0.00118 -0.00708 -0.00827 -1.07169 D19 1.04080 -0.00016 -0.00035 -0.00950 -0.00987 1.03094 D20 3.11015 -0.00016 -0.00029 -0.00963 -0.00994 3.10021 D21 -1.07196 -0.00021 -0.00032 -0.01051 -0.01085 -1.08281 D22 -3.10061 0.00016 0.00070 0.00397 0.00469 -3.09593 D23 -1.03126 0.00016 0.00076 0.00383 0.00461 -1.02665 D24 1.06981 0.00011 0.00073 0.00296 0.00371 1.07351 D25 -3.13892 -0.00005 0.00042 -0.00245 -0.00203 -3.14095 D26 0.00202 -0.00003 0.00014 -0.00232 -0.00217 -0.00016 D27 3.13889 -0.00000 0.00005 0.00159 0.00163 3.14053 D28 -1.02220 0.00001 0.00004 0.00193 0.00197 -1.02023 D29 1.01627 0.00001 0.00004 0.00209 0.00212 1.01839 D30 3.14098 0.00001 -0.00002 0.00105 0.00103 -3.14118 D31 -1.05438 0.00002 -0.00002 0.00109 0.00107 -1.05331 D32 1.05315 0.00001 -0.00002 0.00100 0.00098 1.05413 D33 1.05770 -0.00001 -0.00001 0.00063 0.00061 1.05832 D34 -3.13765 -0.00000 -0.00001 0.00067 0.00065 -3.13700 D35 -1.03013 -0.00001 -0.00001 0.00058 0.00057 -1.02956 D36 -1.05831 -0.00001 -0.00000 0.00046 0.00046 -1.05785 D37 1.02952 -0.00000 -0.00000 0.00050 0.00050 1.03002 D38 3.13705 -0.00001 -0.00000 0.00041 0.00041 3.13746 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.030591 0.001800 NO RMS Displacement 0.009802 0.001200 NO Predicted change in Energy=-2.538290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034071 -0.200405 -0.072564 2 6 0 0.361419 0.276068 1.124930 3 7 0 1.405048 -0.281496 1.917708 4 6 0 2.441521 0.717910 2.188151 5 1 0 3.245973 0.249789 2.758120 6 1 0 2.853917 1.084262 1.247733 7 1 0 2.064280 1.579984 2.764307 8 6 0 -1.058836 0.407497 -0.862016 9 8 0 -1.739919 1.350012 -0.528122 10 8 0 -1.207759 -0.238960 -2.040549 11 6 0 -2.248788 0.260639 -2.911158 12 6 0 -2.249082 -0.589262 -4.162973 13 1 0 -3.026270 -0.237565 -4.845263 14 1 0 -1.288567 -0.529339 -4.677925 15 1 0 -2.449060 -1.635869 -3.926427 16 1 0 -3.200794 0.209534 -2.379784 17 1 0 -2.046145 1.310936 -3.128023 18 1 0 0.561883 -1.044382 -0.497587 19 6 0 0.868987 -0.839158 3.163144 20 1 0 0.134666 -1.611455 2.933719 21 1 0 1.684924 -1.294790 3.726855 22 1 0 0.389267 -0.077392 3.800786 23 1 0 -0.185992 1.133444 1.530247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329727 0.000000 3 N 2.418126 1.424267 0.000000 4 C 3.427819 2.377496 1.465001 0.000000 5 H 4.304853 3.314914 2.092263 1.091396 0.000000 6 H 3.368246 2.623129 2.100805 1.090262 1.769554 7 H 3.916551 2.699535 2.148587 1.103376 1.779285 8 C 1.478927 2.445885 3.777869 4.653211 5.626867 9 O 2.399660 2.881242 4.305196 5.026144 6.071984 10 O 2.327358 3.570410 4.743033 5.666987 6.565198 11 C 3.671734 4.806603 6.079669 6.943418 7.895140 12 C 4.700580 5.960322 7.100850 8.002952 8.877003 13 H 5.669720 6.883564 8.085559 8.959831 9.868636 14 H 4.802804 6.086400 7.128770 7.912786 8.744362 15 H 4.804036 6.088555 7.130385 8.175948 8.981775 16 H 3.994455 4.997681 6.318491 7.277375 8.243815 17 H 3.993405 4.995491 6.317117 6.982301 7.986190 18 H 1.082371 2.101508 2.669564 3.721814 4.413485 19 C 3.402189 2.378166 1.466103 2.418250 2.645735 20 H 3.322486 2.624096 2.101176 3.362052 3.629780 21 H 4.284691 3.315008 2.092394 2.644052 2.400219 22 H 3.891546 2.699243 2.149291 2.728524 3.058590 23 H 2.096803 1.095004 2.164160 2.740315 3.750587 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 C 4.496519 4.927352 0.000000 9 O 4.932303 5.036358 1.209832 0.000000 10 O 5.390818 6.091095 1.352414 2.257313 0.000000 11 C 6.634179 7.249423 2.374140 2.669184 1.446133 12 C 7.623453 8.443811 3.647812 4.151165 2.389927 13 H 8.570205 9.333956 4.489227 4.776275 3.342664 14 H 7.407922 8.430756 3.935937 4.577831 2.654543 15 H 7.892567 8.687800 3.936837 4.578957 2.654943 16 H 7.112212 7.487377 2.632640 2.619828 2.070849 17 H 6.573373 7.189405 2.631686 2.618165 2.070669 18 H 3.581995 4.447972 2.206239 3.321497 2.482149 19 C 3.362780 2.727644 4.633850 5.022380 5.634850 20 H 4.183750 3.733282 4.461862 4.926327 5.331903 21 H 3.629392 3.055280 5.611037 6.068720 6.537992 22 H 3.733901 2.574267 4.906510 5.030940 6.057870 23 H 3.053405 2.605000 2.647976 2.588141 3.959556 11 12 13 14 15 11 C 0.000000 12 C 1.513067 0.000000 13 H 2.143232 1.092350 0.000000 14 H 2.160452 1.091492 1.769955 0.000000 15 H 2.160468 1.091481 1.769939 1.770847 0.000000 16 H 1.091460 2.173383 2.511760 3.079609 2.522443 17 H 1.091430 2.173260 2.511457 2.522446 3.079522 18 H 3.927884 4.641521 5.694565 4.600506 4.601367 19 C 6.915723 7.965978 8.925778 8.138390 7.868050 20 H 6.583934 7.555804 8.508328 7.818804 7.330610 21 H 7.871256 8.844409 9.838408 8.948067 8.705107 22 H 7.219681 8.405020 9.297618 8.654936 8.378232 23 H 4.974234 6.295778 7.112944 6.520883 6.524252 16 17 18 19 20 16 H 0.000000 17 H 1.762431 0.000000 18 H 4.390069 4.389593 0.000000 19 C 6.956071 7.259455 3.679318 0.000000 20 H 6.532581 7.073968 3.503991 1.090095 0.000000 21 H 7.963936 8.228004 4.378338 1.091386 1.769927 22 H 7.153343 7.474428 4.409181 1.103180 1.780443 23 H 5.023046 5.019079 3.068282 2.769565 3.099520 21 22 23 21 H 0.000000 22 H 1.779396 0.000000 23 H 3.771171 2.636739 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9184105 0.4559345 0.4468256 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5740438710 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001191 0.002733 -0.000595 Rot= 1.000000 0.000428 0.000119 0.000490 Ang= 0.08 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 Symmetry not 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) = -479.905081384 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076007 -0.000096140 0.000036386 2 6 0.000325704 0.000236985 0.000279523 3 7 -0.000158045 -0.000318051 -0.000229060 4 6 -0.000092395 0.000249994 0.000208608 5 1 0.000018342 -0.000012394 -0.000011466 6 1 -0.000042193 -0.000074999 0.000022377 7 1 0.000007840 -0.000013990 -0.000017153 8 6 0.000019681 -0.000084949 -0.000047811 9 8 -0.000016158 -0.000017140 -0.000034428 10 8 -0.000024820 0.000043341 0.000079103 11 6 -0.000043866 0.000041427 -0.000103990 12 6 -0.000009420 -0.000001737 0.000004657 13 1 0.000001708 -0.000006389 -0.000004202 14 1 -0.000006962 0.000001690 0.000000151 15 1 -0.000001682 -0.000004780 -0.000004080 16 1 0.000021669 -0.000007256 0.000007507 17 1 -0.000006615 -0.000000312 0.000005635 18 1 -0.000034376 -0.000011649 -0.000014390 19 6 0.000128764 0.000076387 -0.000137595 20 1 0.000010032 0.000014402 0.000009208 21 1 -0.000016546 -0.000051222 0.000050657 22 1 0.000011573 -0.000009579 0.000007382 23 1 -0.000016228 0.000046359 -0.000107016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325704 RMS 0.000097623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221000 RMS 0.000056420 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 11 out of 31 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 1 2 3 DE= -2.65D-05 DEPred=-2.54D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 1.4449D+00 1.6277D-01 Trust test= 1.04D+00 RLast= 5.43D-02 DXMaxT set to 8.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00359 0.00405 0.00490 0.00586 Eigenvalues --- 0.01401 0.01957 0.02069 0.02153 0.02912 Eigenvalues --- 0.05366 0.05646 0.05719 0.05822 0.06981 Eigenvalues --- 0.07320 0.07533 0.07572 0.07824 0.11259 Eigenvalues --- 0.11934 0.13621 0.14090 0.15126 0.15723 Eigenvalues --- 0.15883 0.16004 0.16025 0.16157 0.16358 Eigenvalues --- 0.16966 0.17682 0.18990 0.20186 0.21971 Eigenvalues --- 0.22185 0.22294 0.24893 0.25408 0.28076 Eigenvalues --- 0.30928 0.33072 0.34018 0.34290 0.34447 Eigenvalues --- 0.34506 0.34524 0.34576 0.34617 0.34639 Eigenvalues --- 0.34677 0.35118 0.35238 0.35638 0.36070 Eigenvalues --- 0.38342 0.39037 0.40863 0.48558 0.53319 Eigenvalues --- 0.58225 0.964051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60706763D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08461 -0.08461 Iteration 1 RMS(Cart)= 0.00185142 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51282 0.00016 0.00001 0.00024 0.00025 2.51307 R2 2.79477 0.00009 -0.00016 0.00037 0.00021 2.79498 R3 2.04538 -0.00000 0.00001 -0.00003 -0.00002 2.04537 R4 2.69147 -0.00010 -0.00029 0.00009 -0.00020 2.69128 R5 2.06926 0.00000 -0.00001 0.00006 0.00005 2.06931 R6 2.76845 0.00006 -0.00029 0.00044 0.00015 2.76860 R7 2.77053 -0.00012 -0.00003 -0.00036 -0.00039 2.77014 R8 2.06244 0.00001 -0.00001 0.00007 0.00006 2.06250 R9 2.06030 -0.00006 0.00001 -0.00018 -0.00017 2.06012 R10 2.08508 -0.00002 0.00005 -0.00012 -0.00007 2.08501 R11 2.28625 -0.00001 0.00004 -0.00006 -0.00002 2.28624 R12 2.55569 -0.00001 -0.00001 -0.00001 -0.00002 2.55567 R13 2.73280 0.00010 0.00003 0.00022 0.00025 2.73305 R14 2.85928 0.00001 -0.00001 0.00004 0.00003 2.85931 R15 2.06256 -0.00002 0.00000 -0.00006 -0.00006 2.06250 R16 2.06250 -0.00000 -0.00002 0.00002 -0.00000 2.06250 R17 2.06424 -0.00000 0.00001 -0.00000 0.00000 2.06424 R18 2.06262 -0.00001 -0.00000 -0.00002 -0.00002 2.06260 R19 2.06260 0.00000 -0.00001 0.00001 0.00001 2.06261 R20 2.05998 -0.00002 -0.00003 -0.00005 -0.00008 2.05990 R21 2.06242 0.00004 0.00001 0.00013 0.00014 2.06256 R22 2.08471 -0.00001 -0.00001 0.00001 -0.00001 2.08470 A1 2.11221 0.00008 -0.00009 0.00048 0.00039 2.11261 A2 2.10946 -0.00001 0.00005 -0.00006 -0.00000 2.10945 A3 2.06151 -0.00007 0.00003 -0.00042 -0.00039 2.06112 A4 2.14287 -0.00007 0.00038 -0.00076 -0.00039 2.14248 A5 2.08385 -0.00007 -0.00008 -0.00039 -0.00048 2.08337 A6 2.05646 0.00014 -0.00029 0.00115 0.00086 2.05733 A7 1.93275 -0.00009 0.00050 -0.00129 -0.00079 1.93196 A8 1.93246 0.00013 0.00041 -0.00000 0.00040 1.93286 A9 1.94051 -0.00011 0.00043 -0.00040 0.00003 1.94054 A10 1.90211 0.00001 -0.00003 0.00014 0.00011 1.90222 A11 1.91517 -0.00010 0.00017 -0.00068 -0.00051 1.91466 A12 1.96872 0.00003 0.00005 0.00010 0.00014 1.96886 A13 1.89208 0.00001 -0.00005 -0.00015 -0.00020 1.89188 A14 1.89065 0.00001 -0.00009 0.00029 0.00020 1.89085 A15 1.89357 0.00004 -0.00006 0.00030 0.00024 1.89381 A16 2.20052 -0.00000 -0.00004 0.00006 0.00002 2.20054 A17 1.92844 0.00009 -0.00001 0.00036 0.00035 1.92879 A18 2.15423 -0.00009 0.00005 -0.00041 -0.00037 2.15386 A19 2.02501 0.00007 -0.00002 0.00028 0.00026 2.02527 A20 1.87986 0.00002 -0.00001 0.00011 0.00010 1.87995 A21 1.89507 -0.00002 0.00002 -0.00026 -0.00024 1.89484 A22 1.89486 -0.00000 -0.00003 0.00010 0.00007 1.89493 A23 1.95661 -0.00000 0.00002 -0.00005 -0.00003 1.95658 A24 1.95647 0.00001 -0.00002 0.00012 0.00010 1.95657 A25 1.87941 -0.00000 0.00001 -0.00003 -0.00002 1.87939 A26 1.91351 0.00001 0.00001 0.00007 0.00007 1.91359 A27 1.93833 -0.00000 -0.00000 -0.00001 -0.00001 1.93832 A28 1.93837 0.00001 -0.00001 0.00004 0.00003 1.93839 A29 1.88993 -0.00001 0.00000 -0.00005 -0.00005 1.88988 A30 1.88992 -0.00001 0.00001 -0.00004 -0.00004 1.88988 A31 1.89243 -0.00000 0.00000 -0.00001 -0.00001 1.89243 A32 1.91452 -0.00001 0.00001 -0.00009 -0.00008 1.91444 A33 1.90097 0.00009 -0.00008 0.00069 0.00062 1.90159 A34 1.96855 0.00000 -0.00001 0.00002 0.00001 1.96857 A35 1.89289 -0.00004 0.00003 -0.00033 -0.00030 1.89259 A36 1.89434 -0.00001 0.00006 -0.00017 -0.00011 1.89423 A37 1.89108 -0.00003 -0.00002 -0.00014 -0.00015 1.89093 D1 3.13964 -0.00005 0.00019 0.00041 0.00060 3.14024 D2 -0.00273 0.00002 -0.00133 -0.00102 -0.00234 -0.00508 D3 -0.00337 -0.00003 0.00022 0.00161 0.00182 -0.00154 D4 3.13744 0.00004 -0.00130 0.00018 -0.00112 3.13632 D5 -0.00143 0.00001 0.00039 -0.00025 0.00014 -0.00130 D6 3.13934 0.00001 0.00037 -0.00028 0.00009 3.13943 D7 3.14154 -0.00001 0.00036 -0.00142 -0.00106 3.14048 D8 -0.00088 -0.00001 0.00035 -0.00145 -0.00110 -0.00198 D9 2.09440 0.00022 -0.00000 0.00000 -0.00000 2.09440 D10 -2.02801 0.00010 0.00118 -0.00142 -0.00024 -2.02824 D11 -1.04642 0.00015 0.00149 0.00141 0.00290 -1.04352 D12 1.11436 0.00003 0.00268 -0.00002 0.00266 1.11703 D13 -3.09821 0.00003 0.00038 -0.00170 -0.00133 -3.09954 D14 -1.02886 -0.00001 0.00040 -0.00220 -0.00180 -1.03067 D15 1.08447 -0.00001 0.00048 -0.00223 -0.00175 1.08271 D16 1.02882 0.00001 -0.00080 -0.00049 -0.00130 1.02752 D17 3.09817 -0.00002 -0.00078 -0.00099 -0.00177 3.09640 D18 -1.07169 -0.00003 -0.00070 -0.00102 -0.00172 -1.07341 D19 1.03094 0.00004 -0.00083 -0.00276 -0.00359 1.02734 D20 3.10021 0.00003 -0.00084 -0.00280 -0.00365 3.09656 D21 -1.08281 0.00005 -0.00092 -0.00249 -0.00341 -1.08622 D22 -3.09593 -0.00007 0.00040 -0.00470 -0.00431 -3.10023 D23 -1.02665 -0.00007 0.00039 -0.00475 -0.00436 -1.03101 D24 1.07351 -0.00005 0.00031 -0.00443 -0.00412 1.06940 D25 -3.14095 0.00001 -0.00017 0.00072 0.00055 -3.14040 D26 -0.00016 0.00001 -0.00018 0.00069 0.00050 0.00035 D27 3.14053 0.00001 0.00014 0.00114 0.00128 -3.14138 D28 -1.02023 0.00001 0.00017 0.00099 0.00116 -1.01907 D29 1.01839 -0.00001 0.00018 0.00087 0.00105 1.01944 D30 -3.14118 -0.00001 0.00009 -0.00032 -0.00023 -3.14142 D31 -1.05331 -0.00001 0.00009 -0.00035 -0.00026 -1.05357 D32 1.05413 -0.00001 0.00008 -0.00034 -0.00025 1.05387 D33 1.05832 0.00001 0.00005 -0.00004 0.00001 1.05833 D34 -3.13700 0.00001 0.00006 -0.00007 -0.00001 -3.13701 D35 -1.02956 0.00001 0.00005 -0.00006 -0.00001 -1.02957 D36 -1.05785 0.00000 0.00004 -0.00006 -0.00002 -1.05787 D37 1.03002 0.00000 0.00004 -0.00008 -0.00004 1.02998 D38 3.13746 0.00000 0.00003 -0.00007 -0.00004 3.13742 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008523 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-8.032834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033806 -0.200198 -0.071944 2 6 0 0.360910 0.275958 1.125890 3 7 0 1.404953 -0.281641 1.917913 4 6 0 2.440467 0.718909 2.188218 5 1 0 3.245188 0.251937 2.758809 6 1 0 2.852882 1.084368 1.247566 7 1 0 2.062268 1.581218 2.763324 8 6 0 -1.059016 0.407500 -0.861878 9 8 0 -1.740432 1.349870 -0.528282 10 8 0 -1.207675 -0.238679 -2.040583 11 6 0 -2.248140 0.261263 -2.911890 12 6 0 -2.249239 -0.589700 -4.163000 13 1 0 -3.026115 -0.237941 -4.845611 14 1 0 -1.288702 -0.531046 -4.678035 15 1 0 -2.450123 -1.635941 -3.925592 16 1 0 -3.200154 0.211429 -2.380473 17 1 0 -2.044553 1.311216 -3.129535 18 1 0 0.561046 -1.044674 -0.496664 19 6 0 0.870163 -0.840280 3.163215 20 1 0 0.133464 -1.610238 2.933757 21 1 0 1.685736 -1.299300 3.724838 22 1 0 0.393525 -0.078587 3.803245 23 1 0 -0.185513 1.134558 1.530018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329860 0.000000 3 N 2.417893 1.424163 0.000000 4 C 3.427113 2.376826 1.465079 0.000000 5 H 4.304714 3.314522 2.092433 1.091427 0.000000 6 H 3.367255 2.622643 2.100439 1.090170 1.769378 7 H 3.914952 2.698058 2.148727 1.103339 1.779411 8 C 1.479038 2.446368 3.778001 4.652573 5.626699 9 O 2.399765 2.881876 4.305710 5.025673 6.071805 10 O 2.327723 3.570974 4.743137 5.666451 6.565276 11 C 3.672263 4.807392 6.080034 6.942879 7.895160 12 C 4.701143 5.961090 7.101092 8.002735 8.877416 13 H 5.670312 6.884393 8.085885 8.959567 9.868963 14 H 4.803598 6.087529 7.129130 7.912933 8.745048 15 H 4.804358 6.088902 7.130377 8.175687 8.982308 16 H 3.994651 4.997992 6.318722 7.276474 8.243560 17 H 3.994097 4.996665 6.317675 6.981743 7.985989 18 H 1.082362 2.101619 2.669190 3.721698 4.414059 19 C 3.402271 2.378238 1.465897 2.418169 2.645227 20 H 3.321504 2.622566 2.100903 3.361996 3.630582 21 H 4.283976 3.315288 2.092713 2.646505 2.402382 22 H 3.893749 2.700926 2.149116 2.726589 3.054845 23 H 2.096653 1.095030 2.164639 2.738934 3.749487 6 7 8 9 10 6 H 0.000000 7 H 1.780296 0.000000 8 C 4.495648 4.925660 0.000000 9 O 4.931801 5.034751 1.209824 0.000000 10 O 5.389852 6.089506 1.352402 2.257071 0.000000 11 C 6.633174 7.247755 2.374437 2.669161 1.446266 12 C 7.622884 8.442508 3.648074 4.151143 2.390131 13 H 8.569593 9.332572 4.489566 4.776344 3.342890 14 H 7.407768 8.429976 3.936582 4.578466 2.654844 15 H 7.891990 8.686391 3.936645 4.578258 2.655047 16 H 7.110833 7.485190 2.632308 2.618673 2.070772 17 H 6.572317 7.187815 2.632538 2.619257 2.070835 18 H 3.581574 4.447078 2.206081 3.321391 2.482275 19 C 3.362313 2.728494 4.634658 5.023854 5.635498 20 H 4.183225 3.732924 4.460956 4.925387 5.331406 21 H 3.630561 3.060011 5.611131 6.070070 6.537340 22 H 3.732613 2.573149 4.910146 5.035512 6.061336 23 H 3.051908 2.602512 2.648166 2.588577 3.959771 11 12 13 14 15 11 C 0.000000 12 C 1.513082 0.000000 13 H 2.143299 1.092351 0.000000 14 H 2.160450 1.091482 1.769915 0.000000 15 H 2.160503 1.091484 1.769918 1.770837 0.000000 16 H 1.091430 2.173351 2.511799 3.079564 2.522443 17 H 1.091429 2.173345 2.511626 2.522517 3.079599 18 H 3.928144 4.641845 5.694901 4.601005 4.601552 19 C 6.916943 7.966610 8.926651 8.138889 7.868199 20 H 6.583779 7.555312 8.507921 7.818350 7.329820 21 H 7.871270 8.843390 9.837715 8.946830 8.703317 22 H 7.224052 8.408716 9.301723 8.658332 8.381325 23 H 4.974698 6.296228 7.113468 6.521593 6.524400 16 17 18 19 20 16 H 0.000000 17 H 1.762396 0.000000 18 H 4.390121 4.389918 0.000000 19 C 6.957445 7.261075 3.678592 0.000000 20 H 6.532421 7.074049 3.502924 1.090051 0.000000 21 H 7.964235 8.228748 4.376167 1.091458 1.769757 22 H 7.158003 7.479253 4.410284 1.103177 1.780336 23 H 5.023163 5.019828 3.068198 2.771600 3.099377 21 22 23 21 H 0.000000 22 H 1.779354 0.000000 23 H 3.773920 2.640941 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9181585 0.4558985 0.4467791 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5623672380 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000110 0.000096 0.000129 Rot= 1.000000 -0.000064 0.000014 -0.000100 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) = -479.905082122 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193097 -0.000165622 0.000094955 2 6 0.000308383 0.000303633 -0.000096320 3 7 -0.000101572 -0.000192468 -0.000176053 4 6 -0.000031812 0.000126520 0.000195187 5 1 -0.000008414 -0.000007324 -0.000001572 6 1 -0.000008722 -0.000008291 -0.000010900 7 1 -0.000003283 -0.000023412 -0.000002959 8 6 -0.000015444 -0.000029804 -0.000055652 9 8 -0.000003885 0.000032637 0.000030814 10 8 0.000045200 -0.000012254 0.000022659 11 6 -0.000041978 0.000009203 -0.000014312 12 6 0.000016138 -0.000000678 0.000014920 13 1 -0.000000555 0.000002784 0.000004919 14 1 0.000000865 -0.000001824 -0.000004502 15 1 -0.000000789 -0.000000289 0.000001147 16 1 0.000001652 0.000000652 0.000003394 17 1 0.000009799 -0.000003534 0.000006826 18 1 -0.000001134 -0.000006066 -0.000011975 19 6 0.000063078 0.000022507 0.000000741 20 1 -0.000005864 -0.000013612 0.000004345 21 1 -0.000003177 -0.000002436 -0.000000025 22 1 -0.000008072 -0.000009563 0.000005939 23 1 -0.000017317 -0.000020760 -0.000011574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308383 RMS 0.000078245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264261 RMS 0.000041859 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 11 out of 31 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 1 2 3 4 DE= -7.38D-07 DEPred=-8.03D-07 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.21D-02 DXMaxT set to 8.59D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00251 0.00388 0.00405 0.00490 0.00586 Eigenvalues --- 0.01358 0.01997 0.02145 0.02312 0.02927 Eigenvalues --- 0.05385 0.05646 0.05724 0.05822 0.06984 Eigenvalues --- 0.07325 0.07506 0.07574 0.07836 0.11234 Eigenvalues --- 0.11878 0.13616 0.13879 0.14947 0.15365 Eigenvalues --- 0.15850 0.16004 0.16025 0.16156 0.16331 Eigenvalues --- 0.17029 0.17667 0.18764 0.19404 0.20954 Eigenvalues --- 0.22161 0.22319 0.24899 0.25970 0.28205 Eigenvalues --- 0.30920 0.33368 0.33953 0.34352 0.34433 Eigenvalues --- 0.34507 0.34528 0.34575 0.34618 0.34638 Eigenvalues --- 0.34696 0.35138 0.35259 0.35731 0.36091 Eigenvalues --- 0.38243 0.39201 0.40823 0.47993 0.52981 Eigenvalues --- 0.58205 0.965281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.68990469D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84975 0.16630 -0.01605 Iteration 1 RMS(Cart)= 0.00038914 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51307 0.00002 -0.00004 0.00012 0.00008 2.51315 R2 2.79498 -0.00002 -0.00006 0.00004 -0.00002 2.79496 R3 2.04537 0.00001 0.00000 0.00001 0.00002 2.04538 R4 2.69128 -0.00003 -0.00003 -0.00011 -0.00014 2.69114 R5 2.06931 -0.00001 -0.00001 -0.00001 -0.00002 2.06929 R6 2.76860 0.00006 -0.00008 0.00023 0.00015 2.76875 R7 2.77014 -0.00001 0.00005 -0.00014 -0.00009 2.77006 R8 2.06250 -0.00000 -0.00001 -0.00000 -0.00001 2.06249 R9 2.06012 0.00000 0.00003 -0.00004 -0.00001 2.06011 R10 2.08501 -0.00002 0.00002 -0.00007 -0.00005 2.08496 R11 2.28624 0.00004 0.00001 0.00003 0.00004 2.28627 R12 2.55567 -0.00003 0.00000 -0.00004 -0.00004 2.55563 R13 2.73305 0.00001 -0.00003 0.00007 0.00003 2.73308 R14 2.85931 -0.00001 -0.00001 -0.00003 -0.00003 2.85928 R15 2.06250 -0.00000 0.00001 -0.00001 -0.00000 2.06250 R16 2.06250 -0.00000 -0.00000 -0.00000 -0.00001 2.06250 R17 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R18 2.06260 0.00000 0.00000 0.00000 0.00001 2.06261 R19 2.06261 0.00000 -0.00000 0.00001 0.00000 2.06261 R20 2.05990 0.00001 0.00001 0.00004 0.00005 2.05994 R21 2.06256 -0.00000 -0.00002 0.00001 -0.00001 2.06254 R22 2.08470 0.00000 -0.00000 0.00000 0.00000 2.08470 A1 2.11261 -0.00001 -0.00008 0.00007 -0.00001 2.11260 A2 2.10945 0.00001 0.00001 0.00007 0.00008 2.10954 A3 2.06112 -0.00001 0.00007 -0.00014 -0.00008 2.06105 A4 2.14248 0.00000 0.00013 -0.00013 -0.00000 2.14248 A5 2.08337 -0.00002 0.00006 -0.00025 -0.00019 2.08317 A6 2.05733 0.00002 -0.00018 0.00038 0.00020 2.05752 A7 1.93196 -0.00000 0.00021 -0.00006 0.00015 1.93211 A8 1.93286 0.00008 0.00002 0.00051 0.00052 1.93338 A9 1.94054 -0.00014 0.00008 -0.00005 0.00003 1.94057 A10 1.90222 -0.00001 -0.00002 -0.00004 -0.00006 1.90216 A11 1.91466 -0.00002 0.00011 -0.00022 -0.00011 1.91455 A12 1.96886 -0.00001 -0.00001 -0.00004 -0.00006 1.96881 A13 1.89188 0.00001 0.00002 0.00007 0.00009 1.89197 A14 1.89085 0.00001 -0.00005 0.00008 0.00003 1.89088 A15 1.89381 0.00002 -0.00005 0.00015 0.00011 1.89392 A16 2.20054 -0.00002 -0.00001 -0.00004 -0.00005 2.20048 A17 1.92879 -0.00003 -0.00005 -0.00000 -0.00006 1.92873 A18 2.15386 0.00004 0.00006 0.00005 0.00011 2.15398 A19 2.02527 -0.00002 -0.00004 -0.00000 -0.00005 2.02522 A20 1.87995 -0.00002 -0.00002 -0.00006 -0.00008 1.87987 A21 1.89484 0.00001 0.00004 -0.00004 0.00000 1.89484 A22 1.89493 -0.00000 -0.00002 -0.00006 -0.00008 1.89485 A23 1.95658 0.00001 0.00001 0.00005 0.00006 1.95664 A24 1.95657 0.00001 -0.00002 0.00007 0.00005 1.95663 A25 1.87939 -0.00000 0.00000 0.00003 0.00004 1.87943 A26 1.91359 -0.00001 -0.00001 -0.00004 -0.00005 1.91354 A27 1.93832 0.00001 0.00000 0.00004 0.00005 1.93837 A28 1.93839 -0.00000 -0.00001 0.00000 -0.00000 1.93839 A29 1.88988 0.00000 0.00001 -0.00001 -0.00000 1.88988 A30 1.88988 0.00000 0.00001 -0.00001 -0.00000 1.88988 A31 1.89243 -0.00000 0.00000 0.00000 0.00001 1.89243 A32 1.91444 0.00000 0.00001 0.00003 0.00004 1.91448 A33 1.90159 -0.00000 -0.00011 0.00009 -0.00002 1.90157 A34 1.96857 0.00002 -0.00000 0.00016 0.00015 1.96872 A35 1.89259 -0.00001 0.00005 -0.00015 -0.00010 1.89248 A36 1.89423 -0.00001 0.00003 -0.00010 -0.00007 1.89416 A37 1.89093 -0.00000 0.00002 -0.00003 -0.00001 1.89091 D1 3.14024 -0.00007 -0.00005 0.00000 -0.00005 3.14019 D2 -0.00508 0.00008 0.00010 0.00033 0.00043 -0.00464 D3 -0.00154 -0.00007 -0.00023 0.00008 -0.00016 -0.00170 D4 3.13632 0.00007 -0.00008 0.00041 0.00033 3.13665 D5 -0.00130 0.00000 0.00005 -0.00009 -0.00004 -0.00134 D6 3.13943 -0.00000 0.00006 -0.00015 -0.00010 3.13933 D7 3.14048 0.00000 0.00023 -0.00016 0.00007 3.14055 D8 -0.00198 -0.00000 0.00023 -0.00022 0.00001 -0.00197 D9 2.09440 0.00026 0.00000 0.00000 -0.00000 2.09440 D10 -2.02824 0.00014 0.00026 0.00025 0.00051 -2.02773 D11 -1.04352 0.00012 -0.00015 -0.00032 -0.00048 -1.04400 D12 1.11703 -0.00000 0.00011 -0.00007 0.00004 1.11706 D13 -3.09954 0.00000 0.00027 0.00062 0.00089 -3.09865 D14 -1.03067 0.00000 0.00035 0.00055 0.00090 -1.02977 D15 1.08271 0.00001 0.00035 0.00057 0.00092 1.08363 D16 1.02752 -0.00000 0.00004 0.00004 0.00009 1.02761 D17 3.09640 -0.00000 0.00012 -0.00002 0.00010 3.09650 D18 -1.07341 0.00000 0.00013 -0.00001 0.00012 -1.07329 D19 1.02734 0.00003 0.00038 -0.00023 0.00016 1.02750 D20 3.09656 0.00002 0.00039 -0.00034 0.00004 3.09661 D21 -1.08622 0.00003 0.00034 -0.00023 0.00011 -1.08610 D22 -3.10023 -0.00002 0.00072 0.00002 0.00074 -3.09949 D23 -1.03101 -0.00002 0.00073 -0.00010 0.00063 -1.03038 D24 1.06940 -0.00002 0.00068 0.00002 0.00070 1.07010 D25 -3.14040 -0.00000 -0.00011 0.00006 -0.00005 -3.14046 D26 0.00035 -0.00001 -0.00011 0.00000 -0.00011 0.00024 D27 -3.14138 -0.00000 -0.00017 0.00008 -0.00008 -3.14147 D28 -1.01907 0.00000 -0.00014 0.00009 -0.00006 -1.01913 D29 1.01944 0.00000 -0.00012 0.00007 -0.00005 1.01939 D30 -3.14142 0.00000 0.00005 -0.00008 -0.00002 -3.14144 D31 -1.05357 0.00000 0.00006 -0.00008 -0.00003 -1.05360 D32 1.05387 0.00000 0.00005 -0.00005 0.00001 1.05388 D33 1.05833 0.00000 0.00001 -0.00002 -0.00001 1.05832 D34 -3.13701 0.00000 0.00001 -0.00003 -0.00001 -3.13702 D35 -1.02957 0.00000 0.00001 0.00001 0.00002 -1.02954 D36 -1.05787 -0.00001 0.00001 -0.00015 -0.00014 -1.05801 D37 1.02998 -0.00001 0.00001 -0.00016 -0.00014 1.02983 D38 3.13742 -0.00001 0.00001 -0.00012 -0.00011 3.13731 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-8.438741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3299 -DE/DX = 0.0 ! ! R2 R(1,8) 1.479 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R5 R(2,23) 1.095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4651 -DE/DX = 0.0001 ! ! R7 R(3,19) 1.4659 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0902 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1033 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2098 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3524 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4463 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0914 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0901 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0915 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,8) 121.0436 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.8627 -DE/DX = 0.0 ! ! A3 A(8,1,18) 118.0937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7553 -DE/DX = 0.0 ! ! A5 A(1,2,23) 119.3682 -DE/DX = 0.0 ! ! A6 A(3,2,23) 117.8762 -DE/DX = 0.0 ! ! A7 A(2,3,4) 110.6934 -DE/DX = 0.0 ! ! A8 A(2,3,19) 110.7446 -DE/DX = 0.0001 ! ! A9 A(4,3,19) 111.1849 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 108.9891 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.7021 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.8076 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3967 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.3377 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.5075 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.0814 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5113 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.4073 -DE/DX = 0.0 ! ! A19 A(8,10,11) 116.0395 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7135 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.5662 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.5713 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.1038 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.1034 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6814 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6405 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0577 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0619 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2823 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2824 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.428 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.6893 -DE/DX = 0.0 ! ! A33 A(3,19,21) 108.953 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.7905 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.4371 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5315 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3422 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9227 -DE/DX = -0.0001 ! ! D2 D(8,1,2,23) -0.291 -DE/DX = 0.0001 ! ! D3 D(18,1,2,3) -0.0883 -DE/DX = -0.0001 ! ! D4 D(18,1,2,23) 179.698 -DE/DX = 0.0001 ! ! D5 D(2,1,8,9) -0.0744 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.8758 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.9364 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -0.1134 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 120.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,19) -116.2099 -DE/DX = 0.0001 ! ! D11 D(23,2,3,4) -59.7893 -DE/DX = 0.0001 ! ! D12 D(23,2,3,19) 64.0008 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -177.5904 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -59.0528 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 62.0349 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 58.8728 -DE/DX = 0.0 ! ! D17 D(19,3,4,6) 177.4104 -DE/DX = 0.0 ! ! D18 D(19,3,4,7) -61.5019 -DE/DX = 0.0 ! ! D19 D(2,3,19,20) 58.8623 -DE/DX = 0.0 ! ! D20 D(2,3,19,21) 177.42 -DE/DX = 0.0 ! ! D21 D(2,3,19,22) -62.2356 -DE/DX = 0.0 ! ! D22 D(4,3,19,20) -177.6302 -DE/DX = 0.0 ! ! D23 D(4,3,19,21) -59.0725 -DE/DX = 0.0 ! ! D24 D(4,3,19,22) 61.2719 -DE/DX = 0.0 ! ! D25 D(1,8,10,11) -179.9319 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.02 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.9881 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.3884 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.4097 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9899 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.365 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3825 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.6378 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.7373 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -58.9898 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.6115 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0133 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05002257 RMS(Int)= 0.01536944 Iteration 2 RMS(Cart)= 0.00280616 RMS(Int)= 0.01532951 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.01532951 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.01532951 Iteration 1 RMS(Cart)= 0.02709770 RMS(Int)= 0.00795149 Iteration 2 RMS(Cart)= 0.01403641 RMS(Int)= 0.00888472 Iteration 3 RMS(Cart)= 0.00726196 RMS(Int)= 0.00997510 Iteration 4 RMS(Cart)= 0.00375469 RMS(Int)= 0.01065238 Iteration 5 RMS(Cart)= 0.00194061 RMS(Int)= 0.01102667 Iteration 6 RMS(Cart)= 0.00100281 RMS(Int)= 0.01122584 Iteration 7 RMS(Cart)= 0.00051815 RMS(Int)= 0.01133019 Iteration 8 RMS(Cart)= 0.00026771 RMS(Int)= 0.01138448 Iteration 9 RMS(Cart)= 0.00013831 RMS(Int)= 0.01141263 Iteration 10 RMS(Cart)= 0.00007146 RMS(Int)= 0.01142719 Iteration 11 RMS(Cart)= 0.00003692 RMS(Int)= 0.01143473 Iteration 12 RMS(Cart)= 0.00001907 RMS(Int)= 0.01143862 Iteration 13 RMS(Cart)= 0.00000985 RMS(Int)= 0.01144063 Iteration 14 RMS(Cart)= 0.00000509 RMS(Int)= 0.01144167 Iteration 15 RMS(Cart)= 0.00000263 RMS(Int)= 0.01144221 Iteration 16 RMS(Cart)= 0.00000136 RMS(Int)= 0.01144249 Iteration 17 RMS(Cart)= 0.00000070 RMS(Int)= 0.01144263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078847 -0.170157 -0.120882 2 6 0 0.450430 0.338767 1.050392 3 7 0 1.454370 -0.259276 1.864517 4 6 0 2.431826 0.731796 2.325447 5 1 0 3.194539 0.227774 2.921900 6 1 0 2.917791 1.196232 1.466107 7 1 0 1.977576 1.525873 2.943066 8 6 0 -1.016374 0.440825 -0.904922 9 8 0 -1.661752 1.414229 -0.588842 10 8 0 -1.213844 -0.242462 -2.055333 11 6 0 -2.261989 0.256386 -2.918058 12 6 0 -2.319585 -0.638351 -4.137080 13 1 0 -3.103635 -0.288578 -4.812476 14 1 0 -1.371375 -0.626200 -4.677767 15 1 0 -2.543890 -1.669233 -3.856843 16 1 0 -3.201002 0.253403 -2.361536 17 1 0 -2.034267 1.291591 -3.178684 18 1 0 0.570604 -1.044436 -0.527754 19 6 0 0.880561 -0.858614 3.073088 20 1 0 0.159221 -1.627268 2.795011 21 1 0 1.679695 -1.327718 3.649843 22 1 0 0.374754 -0.119995 3.717853 23 1 0 -0.097754 1.195411 1.456257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330022 0.000000 3 N 2.416984 1.424201 0.000000 4 C 3.512058 2.388759 1.466322 0.000000 5 H 4.373146 3.323401 2.093672 1.091570 0.000000 6 H 3.527769 2.644984 2.102102 1.091022 1.770263 7 H 3.983650 2.706218 2.150295 1.103791 1.779468 8 C 1.479029 2.446463 3.776839 4.733924 5.694009 9 O 2.399782 2.881843 4.304626 5.071112 6.108727 10 O 2.327742 3.571157 4.741822 5.781983 6.665419 11 C 3.672281 4.807556 6.078672 7.053528 7.992473 12 C 4.701227 5.961343 7.099690 8.137412 8.999163 13 H 5.670386 6.884632 8.084461 9.090239 9.987702 14 H 4.803782 6.087852 7.135892 8.084151 8.906839 15 H 4.804517 6.089250 7.120957 8.291164 9.081825 16 H 3.994665 4.998149 6.308316 7.343393 8.295679 17 H 3.994010 4.996667 6.325318 7.110191 8.104890 18 H 1.082467 2.101960 2.668423 3.841862 4.517041 19 C 3.364248 2.389568 1.465984 2.344098 2.560780 20 H 3.260684 2.644577 2.101103 3.309140 3.559555 21 H 4.256880 3.323463 2.092780 2.561508 2.290024 22 H 3.850450 2.707681 2.149378 2.626002 2.950538 23 H 2.093641 1.095021 2.166075 2.714628 3.731437 6 7 8 9 10 6 H 0.000000 7 H 1.781593 0.000000 8 C 4.655113 4.994806 0.000000 9 O 5.024197 5.072628 1.209932 0.000000 10 O 5.616119 6.188390 1.352524 2.257398 0.000000 11 C 6.850864 7.344269 2.374508 2.669482 1.446289 12 C 7.886160 8.560253 3.648264 4.151605 2.390201 13 H 8.825126 9.447718 4.489729 4.776784 3.342944 14 H 7.711381 8.597906 3.936868 4.578971 2.655039 15 H 8.147064 8.768759 3.936939 4.578836 2.655209 16 H 7.278695 7.521680 2.632385 2.619018 2.070854 17 H 6.790144 7.322950 2.632471 2.619368 2.070828 18 H 3.808591 4.542318 2.206073 3.321473 2.482119 19 C 3.309847 2.627951 4.594722 5.003889 5.573767 20 H 4.165075 3.642888 4.398697 4.900725 5.227698 21 H 3.559763 2.954868 5.580539 6.053924 6.488404 22 H 3.642781 2.424503 4.860021 5.004880 5.989016 23 H 3.015561 2.574258 2.643564 2.583873 3.955301 11 12 13 14 15 11 C 0.000000 12 C 1.513237 0.000000 13 H 2.143402 1.092353 0.000000 14 H 2.160724 1.091601 1.769989 0.000000 15 H 2.160739 1.091587 1.769960 1.771052 0.000000 16 H 1.091545 2.173632 2.512037 3.079961 2.522750 17 H 1.091528 2.173616 2.511923 2.522815 3.079950 18 H 3.928011 4.641695 5.694752 4.600958 4.601443 19 C 6.856579 7.891513 8.853298 8.074713 7.772253 20 H 6.484563 7.428076 8.385236 7.693326 7.180232 21 H 7.821993 8.780982 9.776037 8.896642 8.620072 22 H 7.150482 8.320344 9.213801 8.590206 8.264057 23 H 4.969941 6.291633 7.108766 6.524311 6.512972 16 17 18 19 20 16 H 0.000000 17 H 1.762622 0.000000 18 H 4.390006 4.389739 0.000000 19 C 6.887008 7.225252 3.618932 0.000000 20 H 6.435682 7.001154 3.398484 1.090177 0.000000 21 H 7.903026 8.202626 4.331587 1.091476 1.769833 22 H 7.062891 7.440308 4.349497 1.103232 1.780439 23 H 5.009299 5.024143 3.065929 2.791104 3.134616 21 22 23 21 H 0.000000 22 H 1.779351 0.000000 23 H 3.786466 2.658641 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0167359 0.4546439 0.4429764 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5702532164 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.67D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.030379 0.018458 -0.033023 Rot= 0.999979 0.003909 -0.001184 0.005081 Ang= 0.75 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) = -479.903831735 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248392 0.000195604 -0.000787217 2 6 -0.005405550 -0.004601359 0.004887089 3 7 0.005129308 0.004763665 0.008621880 4 6 0.004041620 0.004867861 -0.008016002 5 1 -0.000281720 0.000203986 -0.000674367 6 1 0.000579001 0.000615497 0.000603964 7 1 -0.000169758 -0.000609499 -0.000526531 8 6 0.000153443 0.000080778 -0.000109347 9 8 0.000059780 -0.000108159 0.000026632 10 8 0.000087240 0.000078100 0.000199069 11 6 -0.000078284 0.000011928 -0.000036673 12 6 0.000051938 -0.000003461 0.000042844 13 1 0.000002040 0.000005710 0.000009189 14 1 -0.000066511 0.000001561 0.000050933 15 1 0.000019077 0.000062744 -0.000010711 16 1 0.000052791 0.000002528 -0.000045435 17 1 -0.000010053 -0.000077033 0.000014994 18 1 0.000249536 0.000298869 -0.000257876 19 6 -0.008010234 -0.007676066 -0.002421695 20 1 -0.000559525 -0.000445001 0.000874255 21 1 -0.000193780 0.000121148 -0.000545707 22 1 0.000230743 -0.000013231 -0.000560191 23 1 0.002870506 0.002223833 -0.001339097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008621880 RMS 0.002561523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014684094 RMS 0.002198108 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00388 0.00405 0.00490 0.00586 Eigenvalues --- 0.01358 0.01997 0.02145 0.02333 0.02928 Eigenvalues --- 0.05386 0.05646 0.05723 0.05822 0.06982 Eigenvalues --- 0.07324 0.07505 0.07572 0.07835 0.11234 Eigenvalues --- 0.11874 0.13612 0.13789 0.14921 0.15364 Eigenvalues --- 0.15779 0.16004 0.16022 0.16151 0.16237 Eigenvalues --- 0.16870 0.17624 0.18614 0.19341 0.20892 Eigenvalues --- 0.22160 0.22316 0.24897 0.25966 0.28204 Eigenvalues --- 0.30916 0.33341 0.33953 0.34352 0.34432 Eigenvalues --- 0.34506 0.34528 0.34574 0.34617 0.34638 Eigenvalues --- 0.34693 0.35137 0.35259 0.35729 0.36090 Eigenvalues --- 0.38248 0.39215 0.40824 0.47981 0.52980 Eigenvalues --- 0.58207 0.965271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26648275D-03 EMin= 2.51148638D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06415106 RMS(Int)= 0.00217244 Iteration 2 RMS(Cart)= 0.00385324 RMS(Int)= 0.00038887 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00038879 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038879 Iteration 1 RMS(Cart)= 0.00013940 RMS(Int)= 0.00004097 Iteration 2 RMS(Cart)= 0.00007265 RMS(Int)= 0.00004580 Iteration 3 RMS(Cart)= 0.00003786 RMS(Int)= 0.00005146 Iteration 4 RMS(Cart)= 0.00001973 RMS(Int)= 0.00005500 Iteration 5 RMS(Cart)= 0.00001028 RMS(Int)= 0.00005698 Iteration 6 RMS(Cart)= 0.00000536 RMS(Int)= 0.00005803 Iteration 7 RMS(Cart)= 0.00000279 RMS(Int)= 0.00005859 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00005889 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51338 0.00009 0.00000 0.00191 0.00191 2.51529 R2 2.79496 -0.00025 0.00000 -0.00102 -0.00102 2.79394 R3 2.04557 -0.00003 0.00000 0.00008 0.00008 2.04564 R4 2.69135 -0.00174 0.00000 -0.00402 -0.00402 2.68733 R5 2.06929 -0.00019 0.00000 -0.00054 -0.00054 2.06875 R6 2.77095 0.00350 0.00000 -0.00465 -0.00465 2.76630 R7 2.77031 0.00443 0.00000 0.00149 0.00149 2.77179 R8 2.06277 -0.00066 0.00000 -0.00063 -0.00063 2.06214 R9 2.06173 0.00004 0.00000 -0.00156 -0.00156 2.06017 R10 2.08586 -0.00066 0.00000 -0.00094 -0.00094 2.08492 R11 2.28644 -0.00011 0.00000 0.00049 0.00049 2.28693 R12 2.55590 -0.00024 0.00000 -0.00041 -0.00041 2.55549 R13 2.73309 0.00001 0.00000 0.00027 0.00027 2.73336 R14 2.85960 -0.00011 0.00000 -0.00068 -0.00068 2.85893 R15 2.06272 -0.00007 0.00000 -0.00024 -0.00024 2.06248 R16 2.06269 -0.00008 0.00000 -0.00026 -0.00026 2.06243 R17 2.06425 -0.00001 0.00000 -0.00006 -0.00006 2.06418 R18 2.06283 -0.00008 0.00000 -0.00014 -0.00014 2.06269 R19 2.06280 -0.00007 0.00000 -0.00012 -0.00012 2.06268 R20 2.06014 0.00046 0.00000 -0.00022 -0.00022 2.05992 R21 2.06259 -0.00048 0.00000 0.00009 0.00009 2.06268 R22 2.08481 -0.00044 0.00000 -0.00082 -0.00082 2.08398 A1 2.11256 -0.00026 0.00000 -0.00024 -0.00024 2.11232 A2 2.10964 0.00020 0.00000 0.00131 0.00131 2.11094 A3 2.06099 0.00006 0.00000 -0.00107 -0.00107 2.05992 A4 2.14084 -0.00051 0.00000 0.00333 0.00185 2.14270 A5 2.07818 0.00083 0.00000 0.00344 0.00196 2.08013 A6 2.05954 -0.00008 0.00000 0.00229 0.00081 2.06035 A7 1.94526 -0.00567 0.00000 -0.01032 -0.01214 1.93312 A8 1.94660 -0.00605 0.00000 0.00068 -0.00064 1.94596 A9 1.85261 0.01468 0.00000 0.09366 0.09361 1.94622 A10 1.90229 -0.00017 0.00000 0.00123 0.00123 1.90352 A11 1.91457 0.00166 0.00000 -0.00090 -0.00090 1.91367 A12 1.96904 -0.00096 0.00000 -0.00118 -0.00118 1.96785 A13 1.89200 -0.00059 0.00000 -0.00043 -0.00043 1.89157 A14 1.89019 0.00041 0.00000 0.00075 0.00075 1.89094 A15 1.89419 -0.00036 0.00000 0.00056 0.00056 1.89475 A16 2.20042 -0.00004 0.00000 -0.00043 -0.00044 2.19998 A17 1.92870 -0.00002 0.00000 -0.00023 -0.00023 1.92847 A18 2.15407 0.00006 0.00000 0.00065 0.00065 2.15472 A19 2.02520 -0.00004 0.00000 -0.00059 -0.00059 2.02462 A20 1.87987 -0.00001 0.00000 -0.00096 -0.00096 1.87891 A21 1.89481 0.00002 0.00000 0.00003 0.00003 1.89483 A22 1.89479 0.00000 0.00000 -0.00064 -0.00064 1.89415 A23 1.95666 -0.00000 0.00000 0.00063 0.00063 1.95729 A24 1.95666 -0.00000 0.00000 0.00055 0.00055 1.95720 A25 1.87948 0.00000 0.00000 0.00034 0.00034 1.87982 A26 1.91354 -0.00001 0.00000 -0.00054 -0.00054 1.91300 A27 1.93839 -0.00001 0.00000 0.00049 0.00049 1.93888 A28 1.93842 -0.00000 0.00000 -0.00001 -0.00001 1.93842 A29 1.88984 0.00001 0.00000 0.00002 0.00002 1.88986 A30 1.88982 0.00001 0.00000 0.00003 0.00003 1.88985 A31 1.89248 0.00001 0.00000 -0.00000 -0.00000 1.89248 A32 1.91448 0.00172 0.00000 0.00063 0.00063 1.91511 A33 1.90156 -0.00054 0.00000 -0.00139 -0.00139 1.90017 A34 1.96877 -0.00084 0.00000 0.00123 0.00123 1.97000 A35 1.89252 -0.00038 0.00000 0.00003 0.00003 1.89255 A36 1.89417 -0.00039 0.00000 -0.00025 -0.00026 1.89391 A37 1.89083 0.00042 0.00000 -0.00028 -0.00028 1.89055 D1 3.08589 0.00140 0.00000 0.03848 0.03864 3.12453 D2 0.04965 -0.00141 0.00000 -0.06452 -0.06468 -0.01503 D3 -0.05601 0.00112 0.00000 0.03472 0.03488 -0.02113 D4 -3.09224 -0.00168 0.00000 -0.06828 -0.06844 3.12250 D5 -0.00134 -0.00017 0.00000 -0.00296 -0.00296 -0.00430 D6 3.13933 -0.00011 0.00000 -0.00811 -0.00811 3.13122 D7 3.14055 0.00010 0.00000 0.00070 0.00069 3.14124 D8 -0.00197 0.00015 0.00000 -0.00445 -0.00445 -0.00642 D9 2.30383 -0.00629 0.00000 0.00000 0.00000 2.30384 D10 -1.91214 0.00449 0.00000 0.11180 0.11096 -1.80118 D11 -0.94205 -0.00346 0.00000 0.10202 0.10228 -0.83977 D12 1.12517 0.00732 0.00000 0.21382 0.21323 1.33840 D13 -3.11598 -0.00069 0.00000 0.03060 0.03088 -3.08510 D14 -1.04697 -0.00054 0.00000 0.03028 0.03056 -1.01641 D15 1.06695 -0.00047 0.00000 0.02957 0.02984 1.09679 D16 1.04449 0.00061 0.00000 -0.02415 -0.02443 1.02006 D17 3.11350 0.00076 0.00000 -0.02446 -0.02474 3.08876 D18 -1.05577 0.00083 0.00000 -0.02518 -0.02546 -1.08123 D19 1.04466 0.00042 0.00000 -0.02601 -0.02658 1.01807 D20 3.11381 0.00065 0.00000 -0.02643 -0.02701 3.08680 D21 -1.06898 0.00027 0.00000 -0.02695 -0.02753 -1.09651 D22 -3.11667 -0.00062 0.00000 0.02181 0.02238 -3.09429 D23 -1.04752 -0.00039 0.00000 0.02138 0.02196 -1.02556 D24 1.05288 -0.00077 0.00000 0.02086 0.02144 1.07431 D25 -3.14046 -0.00005 0.00000 0.00452 0.00452 -3.13594 D26 0.00024 0.00000 0.00000 -0.00046 -0.00046 -0.00023 D27 -3.14147 -0.00000 0.00000 0.00100 0.00100 -3.14046 D28 -1.01912 -0.00001 0.00000 0.00121 0.00121 -1.01791 D29 1.01939 0.00001 0.00000 0.00128 0.00128 1.02067 D30 -3.14144 0.00001 0.00000 -0.00004 -0.00004 -3.14148 D31 -1.05363 0.00001 0.00000 -0.00006 -0.00006 -1.05369 D32 1.05395 0.00000 0.00000 0.00027 0.00027 1.05422 D33 1.05835 -0.00000 0.00000 0.00017 0.00017 1.05852 D34 -3.13702 -0.00000 0.00000 0.00015 0.00015 -3.13687 D35 -1.02945 -0.00001 0.00000 0.00048 0.00048 -1.02897 D36 -1.05807 -0.00000 0.00000 -0.00112 -0.00112 -1.05920 D37 1.02974 -0.00000 0.00000 -0.00114 -0.00114 1.02860 D38 3.13731 -0.00001 0.00000 -0.00081 -0.00081 3.13650 Item Value Threshold Converged? Maximum Force 0.012046 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.251256 0.001800 NO RMS Displacement 0.066716 0.001200 NO Predicted change in Energy=-1.793013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055624 -0.172204 -0.083171 2 6 0 0.440519 0.358934 1.075016 3 7 0 1.447533 -0.224302 1.892361 4 6 0 2.421638 0.783683 2.314235 5 1 0 3.210900 0.297570 2.890043 6 1 0 2.872367 1.247674 1.436691 7 1 0 1.973401 1.575085 2.938752 8 6 0 -1.010831 0.455352 -0.892356 9 8 0 -1.621763 1.460769 -0.608697 10 8 0 -1.221186 -0.249730 -2.026969 11 6 0 -2.240272 0.266132 -2.914392 12 6 0 -2.318709 -0.658234 -4.109465 13 1 0 -3.081456 -0.296929 -4.802889 14 1 0 -1.365150 -0.697059 -4.639229 15 1 0 -2.585642 -1.671759 -3.804614 16 1 0 -3.184302 0.314172 -2.368781 17 1 0 -1.969228 1.284294 -3.199027 18 1 0 0.517219 -1.074967 -0.462343 19 6 0 0.866938 -0.925587 3.042372 20 1 0 0.183442 -1.700122 2.694284 21 1 0 1.669996 -1.402372 3.607352 22 1 0 0.317189 -0.252954 3.721708 23 1 0 -0.033480 1.282554 1.422425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331033 0.000000 3 N 2.417199 1.422074 0.000000 4 C 3.501328 2.375060 1.463862 0.000000 5 H 4.360786 3.312567 2.092172 1.091236 0.000000 6 H 3.501439 2.614298 2.098690 1.090196 1.769049 7 H 3.982827 2.702270 2.146920 1.103293 1.779276 8 C 1.478490 2.446685 3.776259 4.708702 5.670489 9 O 2.399251 2.881309 4.302945 5.034985 6.078557 10 O 2.326931 3.571281 4.741715 5.760570 6.642284 11 C 3.671387 4.807351 6.078264 7.024230 7.962897 12 C 4.699439 5.960437 7.098928 8.112579 8.971245 13 H 5.668559 6.883620 8.083525 9.061193 9.956323 14 H 4.801222 6.085077 7.127156 8.055000 8.866761 15 H 4.803549 6.090332 7.128615 8.279031 9.071746 16 H 3.994708 5.000106 6.316738 7.319675 8.279741 17 H 3.991236 4.993057 6.314455 7.065860 8.055068 18 H 1.082508 2.103670 2.670907 3.845878 4.514229 19 C 3.315846 2.387952 1.466771 2.422577 2.648297 20 H 3.172558 2.632076 2.102154 3.365003 3.632437 21 H 4.211825 3.320623 2.092494 2.648765 2.403897 22 H 3.814714 2.719300 2.150584 2.735745 3.060769 23 H 2.095490 1.094734 2.164452 2.659286 3.694604 6 7 8 9 10 6 H 0.000000 7 H 1.780878 0.000000 8 C 4.596897 4.983657 0.000000 9 O 4.942290 5.051997 1.210192 0.000000 10 O 5.567435 6.180108 1.352308 2.257823 0.000000 11 C 6.784867 7.329918 2.374017 2.669445 1.446432 12 C 7.831960 8.549110 3.646973 4.151058 2.389188 13 H 8.761630 9.433399 4.488394 4.776133 3.341939 14 H 7.658677 8.586872 3.936071 4.579002 2.654191 15 H 8.110747 8.763553 3.935210 4.577737 2.654040 16 H 7.213617 7.507444 2.631300 2.618035 2.070904 17 H 6.703153 7.300768 2.631806 2.619481 2.070390 18 H 3.814147 4.550900 2.204932 3.320636 2.480146 19 C 3.364969 2.736487 4.573302 5.021816 5.524062 20 H 4.183462 3.740414 4.351590 4.915250 5.134866 21 H 3.630456 3.066648 5.557458 6.066987 6.436854 22 H 3.741941 2.588008 4.853341 5.044680 5.950958 23 H 2.906090 2.532270 2.645314 2.584543 3.956875 11 12 13 14 15 11 C 0.000000 12 C 1.512880 0.000000 13 H 2.142674 1.092319 0.000000 14 H 2.160703 1.091527 1.769914 0.000000 15 H 2.160370 1.091522 1.769899 1.770938 0.000000 16 H 1.091418 2.173662 2.511753 3.080071 2.522684 17 H 1.091391 2.173580 2.511910 2.522866 3.079765 18 H 3.926174 4.638712 5.691761 4.597010 4.599422 19 C 6.823341 7.833811 8.805290 8.002589 7.704433 20 H 6.418550 7.323748 8.296753 7.562055 7.064297 21 H 7.785065 8.718530 9.722677 8.815649 8.551038 22 H 7.130770 8.272816 9.177226 8.540068 8.190541 23 H 4.971018 6.292117 7.109111 6.514281 6.524066 16 17 18 19 20 16 H 0.000000 17 H 1.762626 0.000000 18 H 4.389245 4.386111 0.000000 19 C 6.872417 7.202949 3.525286 0.000000 20 H 6.405755 6.947794 3.235200 1.090062 0.000000 21 H 7.888275 8.172449 4.242465 1.091526 1.769800 22 H 7.048129 7.448987 4.268724 1.102795 1.779827 23 H 5.023812 5.010483 3.068147 2.882858 3.249775 21 22 23 21 H 0.000000 22 H 1.778855 0.000000 23 H 3.858052 2.787016 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9097112 0.4586779 0.4452067 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6524041636 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.25D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000040 0.011878 0.014450 Rot= 0.999997 0.001638 0.000505 0.001850 Ang= 0.29 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 Symmetry not 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) = -479.905572673 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110273 -0.000484176 0.000311030 2 6 0.000358249 -0.000543205 -0.000448771 3 7 -0.000253017 0.001558277 -0.000465880 4 6 -0.000684854 -0.000283606 0.000995733 5 1 0.000103192 0.000065019 -0.000056044 6 1 0.000103198 0.000029621 0.000073431 7 1 0.000076895 0.000070499 -0.000037035 8 6 0.000601775 -0.000090086 0.000743052 9 8 -0.000131909 -0.000093720 -0.000202596 10 8 -0.000310209 0.000116741 -0.000169928 11 6 0.000320220 -0.000101155 0.000130318 12 6 -0.000151310 0.000033745 -0.000129046 13 1 -0.000020418 -0.000038905 -0.000072037 14 1 -0.000015028 0.000027494 0.000053159 15 1 0.000008582 0.000019180 0.000000799 16 1 -0.000025485 -0.000001625 -0.000040070 17 1 -0.000080180 0.000008410 -0.000074801 18 1 0.000033217 0.000074002 0.000009230 19 6 0.000013101 -0.000944063 -0.000149052 20 1 0.000102496 0.000204650 0.000000975 21 1 0.000019564 -0.000029740 0.000012925 22 1 0.000146727 0.000078150 -0.000160065 23 1 0.000895467 0.000324493 -0.000325325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558277 RMS 0.000377846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259853 RMS 0.000260055 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.79D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.4449D+00 9.3530D-01 Trust test= 9.71D-01 RLast= 3.12D-01 DXMaxT set to 9.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00388 0.00405 0.00490 0.00586 Eigenvalues --- 0.01299 0.01995 0.02146 0.02308 0.02926 Eigenvalues --- 0.05391 0.05643 0.05719 0.05825 0.06978 Eigenvalues --- 0.07324 0.07506 0.07581 0.07836 0.11236 Eigenvalues --- 0.11879 0.13609 0.13855 0.14930 0.15517 Eigenvalues --- 0.15964 0.16004 0.16057 0.16166 0.16365 Eigenvalues --- 0.17079 0.17681 0.18886 0.19314 0.21390 Eigenvalues --- 0.22161 0.22323 0.24899 0.25933 0.28195 Eigenvalues --- 0.30912 0.33355 0.33954 0.34354 0.34433 Eigenvalues --- 0.34511 0.34529 0.34576 0.34618 0.34638 Eigenvalues --- 0.34695 0.35140 0.35266 0.35726 0.36093 Eigenvalues --- 0.38302 0.39233 0.40842 0.47946 0.53002 Eigenvalues --- 0.58194 0.965271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06609095D-04 EMin= 2.51141021D-03 Quartic linear search produced a step of 0.13056. Iteration 1 RMS(Cart)= 0.01852074 RMS(Int)= 0.00023043 Iteration 2 RMS(Cart)= 0.00029459 RMS(Int)= 0.00010025 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010025 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000484 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000517 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51529 -0.00002 0.00025 0.00007 0.00032 2.51561 R2 2.79394 -0.00032 -0.00013 -0.00144 -0.00157 2.79237 R3 2.04564 -0.00005 0.00001 -0.00003 -0.00002 2.04563 R4 2.68733 -0.00045 -0.00052 -0.00469 -0.00522 2.68211 R5 2.06875 -0.00022 -0.00007 -0.00000 -0.00007 2.06867 R6 2.76630 -0.00007 -0.00061 -0.00322 -0.00382 2.76248 R7 2.77179 -0.00001 0.00019 -0.00261 -0.00242 2.76937 R8 2.06214 0.00002 -0.00008 0.00019 0.00010 2.06224 R9 2.06017 -0.00000 -0.00020 0.00010 -0.00010 2.06007 R10 2.08492 -0.00000 -0.00012 0.00058 0.00046 2.08538 R11 2.28693 -0.00006 0.00006 0.00027 0.00033 2.28726 R12 2.55549 0.00026 -0.00005 0.00045 0.00040 2.55589 R13 2.73336 0.00004 0.00004 0.00039 0.00042 2.73378 R14 2.85893 0.00010 -0.00009 0.00033 0.00024 2.85917 R15 2.06248 0.00000 -0.00003 -0.00002 -0.00005 2.06243 R16 2.06243 0.00001 -0.00003 0.00000 -0.00003 2.06240 R17 2.06418 0.00005 -0.00001 0.00015 0.00014 2.06433 R18 2.06269 -0.00004 -0.00002 -0.00010 -0.00012 2.06257 R19 2.06268 -0.00002 -0.00002 -0.00004 -0.00005 2.06262 R20 2.05992 -0.00021 -0.00003 -0.00076 -0.00079 2.05913 R21 2.06268 0.00003 0.00001 0.00028 0.00029 2.06298 R22 2.08398 -0.00012 -0.00011 -0.00007 -0.00018 2.08380 A1 2.11232 -0.00016 -0.00003 -0.00028 -0.00031 2.11201 A2 2.11094 0.00006 0.00017 -0.00014 0.00003 2.11098 A3 2.05992 0.00011 -0.00014 0.00042 0.00028 2.06020 A4 2.14270 0.00050 0.00024 0.00271 0.00258 2.14528 A5 2.08013 -0.00000 0.00026 -0.00156 -0.00168 2.07846 A6 2.06035 -0.00050 0.00011 -0.00112 -0.00139 2.05897 A7 1.93312 0.00044 -0.00159 0.01202 0.00996 1.94308 A8 1.94596 0.00014 -0.00008 0.01122 0.01072 1.95668 A9 1.94622 -0.00055 0.01222 -0.00092 0.01106 1.95728 A10 1.90352 0.00009 0.00016 0.00052 0.00068 1.90420 A11 1.91367 0.00010 -0.00012 0.00039 0.00027 1.91395 A12 1.96785 0.00012 -0.00015 0.00177 0.00162 1.96947 A13 1.89157 -0.00016 -0.00006 -0.00128 -0.00134 1.89024 A14 1.89094 -0.00005 0.00010 -0.00068 -0.00058 1.89036 A15 1.89475 -0.00011 0.00007 -0.00086 -0.00079 1.89396 A16 2.19998 0.00015 -0.00006 0.00088 0.00082 2.20080 A17 1.92847 0.00026 -0.00003 0.00139 0.00136 1.92982 A18 2.15472 -0.00041 0.00008 -0.00227 -0.00218 2.15254 A19 2.02462 0.00014 -0.00008 0.00048 0.00040 2.02502 A20 1.87891 0.00020 -0.00013 0.00107 0.00094 1.87985 A21 1.89483 -0.00005 0.00000 -0.00030 -0.00030 1.89453 A22 1.89415 0.00001 -0.00008 0.00073 0.00065 1.89480 A23 1.95729 -0.00008 0.00008 -0.00065 -0.00057 1.95672 A24 1.95720 -0.00011 0.00007 -0.00048 -0.00041 1.95679 A25 1.87982 0.00003 0.00004 -0.00032 -0.00027 1.87954 A26 1.91300 0.00012 -0.00007 0.00092 0.00085 1.91385 A27 1.93888 -0.00009 0.00006 -0.00063 -0.00056 1.93832 A28 1.93842 -0.00002 -0.00000 -0.00011 -0.00011 1.93831 A29 1.88986 -0.00001 0.00000 -0.00007 -0.00007 1.88979 A30 1.88985 -0.00003 0.00000 -0.00007 -0.00007 1.88978 A31 1.89248 0.00003 -0.00000 -0.00003 -0.00003 1.89245 A32 1.91511 -0.00005 0.00008 -0.00049 -0.00041 1.91470 A33 1.90017 0.00008 -0.00018 0.00095 0.00077 1.90093 A34 1.97000 -0.00028 0.00016 -0.00050 -0.00034 1.96966 A35 1.89255 0.00005 0.00000 -0.00006 -0.00005 1.89250 A36 1.89391 0.00013 -0.00003 0.00036 0.00032 1.89423 A37 1.89055 0.00008 -0.00004 -0.00025 -0.00028 1.89026 D1 3.12453 -0.00017 0.00505 0.00607 0.01112 3.13565 D2 -0.01503 0.00004 -0.00844 -0.01650 -0.02495 -0.03998 D3 -0.02113 -0.00017 0.00455 0.00989 0.01446 -0.00667 D4 3.12250 0.00004 -0.00894 -0.01267 -0.02162 3.10088 D5 -0.00430 -0.00003 -0.00039 -0.00060 -0.00099 -0.00529 D6 3.13122 0.00000 -0.00106 -0.00076 -0.00182 3.12940 D7 3.14124 -0.00003 0.00009 -0.00432 -0.00423 3.13701 D8 -0.00642 -0.00000 -0.00058 -0.00448 -0.00506 -0.01148 D9 2.30384 0.00126 0.00000 0.00000 0.00000 2.30384 D10 -1.80118 0.00096 0.01449 0.01598 0.03040 -1.77078 D11 -0.83977 0.00106 0.01335 0.02232 0.03569 -0.80407 D12 1.33840 0.00076 0.02784 0.03830 0.06609 1.40449 D13 -3.08510 0.00009 0.00403 0.01197 0.01606 -3.06904 D14 -1.01641 0.00002 0.00399 0.01095 0.01500 -1.00140 D15 1.09679 0.00002 0.00390 0.01131 0.01527 1.11206 D16 1.02006 -0.00000 -0.00319 -0.01090 -0.01416 1.00591 D17 3.08876 -0.00008 -0.00323 -0.01192 -0.01521 3.07355 D18 -1.08123 -0.00008 -0.00332 -0.01156 -0.01494 -1.09617 D19 1.01807 -0.00022 -0.00347 -0.02517 -0.02874 0.98933 D20 3.08680 -0.00014 -0.00353 -0.02496 -0.02859 3.05821 D21 -1.09651 -0.00016 -0.00359 -0.02494 -0.02864 -1.12515 D22 -3.09429 0.00004 0.00292 -0.00174 0.00129 -3.09299 D23 -1.02556 0.00013 0.00287 -0.00153 0.00145 -1.02411 D24 1.07431 0.00010 0.00280 -0.00151 0.00140 1.07571 D25 -3.13594 0.00001 0.00059 0.00137 0.00196 -3.13398 D26 -0.00023 0.00003 -0.00006 0.00123 0.00117 0.00094 D27 -3.14046 0.00001 0.00013 0.00119 0.00132 -3.13915 D28 -1.01791 -0.00000 0.00016 0.00086 0.00102 -1.01690 D29 1.02067 0.00001 0.00017 0.00071 0.00088 1.02155 D30 -3.14148 -0.00002 -0.00001 -0.00052 -0.00053 3.14117 D31 -1.05369 -0.00001 -0.00001 -0.00042 -0.00042 -1.05411 D32 1.05422 -0.00004 0.00004 -0.00096 -0.00092 1.05329 D33 1.05852 -0.00003 0.00002 -0.00045 -0.00043 1.05809 D34 -3.13687 -0.00003 0.00002 -0.00034 -0.00032 -3.13719 D35 -1.02897 -0.00006 0.00006 -0.00088 -0.00082 -1.02979 D36 -1.05920 0.00007 -0.00015 0.00078 0.00063 -1.05856 D37 1.02860 0.00007 -0.00015 0.00089 0.00074 1.02934 D38 3.13650 0.00004 -0.00011 0.00035 0.00024 3.13674 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.060903 0.001800 NO RMS Displacement 0.018562 0.001200 NO Predicted change in Energy=-6.137856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045819 -0.171413 -0.074878 2 6 0 0.432080 0.366722 1.079815 3 7 0 1.438219 -0.207335 1.899931 4 6 0 2.416471 0.794037 2.320941 5 1 0 3.210520 0.302357 2.885434 6 1 0 2.860873 1.264230 1.443539 7 1 0 1.976617 1.582151 2.955916 8 6 0 -1.011888 0.458426 -0.892211 9 8 0 -1.615589 1.471431 -0.619535 10 8 0 -1.225245 -0.252322 -2.022972 11 6 0 -2.235433 0.267710 -2.918461 12 6 0 -2.320830 -0.664633 -4.107005 13 1 0 -3.077422 -0.300687 -4.805889 14 1 0 -1.366059 -0.717690 -4.633210 15 1 0 -2.599529 -1.672864 -3.795311 16 1 0 -3.180755 0.330239 -2.376620 17 1 0 -1.952841 1.280658 -3.210310 18 1 0 0.498168 -1.083369 -0.443009 19 6 0 0.872318 -0.938847 3.036728 20 1 0 0.187509 -1.705786 2.675937 21 1 0 1.682211 -1.427852 3.581442 22 1 0 0.328157 -0.285182 3.738551 23 1 0 -0.018626 1.310019 1.404487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331203 0.000000 3 N 2.416596 1.419312 0.000000 4 C 3.505999 2.379243 1.461839 0.000000 5 H 4.359270 3.314231 2.090945 1.091290 0.000000 6 H 3.505880 2.614738 2.097080 1.090141 1.768194 7 H 3.998585 2.717097 2.146448 1.103535 1.779145 8 C 1.477658 2.445882 3.773899 4.710693 5.667776 9 O 2.399138 2.881166 4.300198 5.036146 6.078064 10 O 2.327492 3.571726 4.741859 5.764247 6.638985 11 C 3.671907 4.807456 6.077687 7.026276 7.958944 12 C 4.701313 5.961989 7.100905 8.117157 8.968005 13 H 5.670433 6.885024 8.085032 9.064932 9.952805 14 H 4.803146 6.086699 7.127859 8.059347 8.860902 15 H 4.805605 6.092406 7.133510 8.285795 9.071412 16 H 3.995053 5.000085 6.317657 7.321962 8.278791 17 H 3.991752 4.992825 6.310941 7.065580 8.048320 18 H 1.082499 2.103836 2.672171 3.852786 4.511720 19 C 3.309706 2.393288 1.465490 2.428919 2.651540 20 H 3.152992 2.627301 2.100432 3.367998 3.635261 21 H 4.198226 3.322870 2.092050 2.657967 2.411178 22 H 3.825559 2.739463 2.149144 2.745066 3.062846 23 H 2.094592 1.094695 2.161070 2.652512 3.692691 6 7 8 9 10 6 H 0.000000 7 H 1.780524 0.000000 8 C 4.593836 5.000200 0.000000 9 O 4.933348 5.069522 1.210366 0.000000 10 O 5.568931 6.197301 1.352518 2.256840 0.000000 11 C 6.781772 7.346933 2.374684 2.667997 1.446656 12 C 7.834482 8.567435 3.648218 4.150010 2.390293 13 H 8.761716 9.451667 4.489940 4.775240 3.343281 14 H 7.663018 8.605672 3.937481 4.578657 2.655134 15 H 8.117147 8.781532 3.935859 4.576055 2.654766 16 H 7.208830 7.523411 2.631328 2.615227 2.070861 17 H 6.695553 7.318052 2.633446 2.619589 2.071037 18 H 3.827879 4.565468 2.204355 3.320562 2.481345 19 C 3.368405 2.753441 4.575934 5.036604 5.520114 20 H 4.181707 3.753642 4.342125 4.919959 5.117439 21 H 3.634168 3.088377 5.552458 6.076967 6.422198 22 H 3.752653 2.610914 4.877769 5.084954 5.967352 23 H 2.880128 2.542043 2.643218 2.583217 3.955290 11 12 13 14 15 11 C 0.000000 12 C 1.513008 0.000000 13 H 2.143457 1.092394 0.000000 14 H 2.160367 1.091465 1.769879 0.000000 15 H 2.160384 1.091493 1.769893 1.770842 0.000000 16 H 1.091392 2.173355 2.511990 3.079525 2.522484 17 H 1.091374 2.173392 2.512211 2.522370 3.079566 18 H 3.927575 4.641870 5.694924 4.600744 4.602299 19 C 6.824820 7.829708 8.804223 7.992947 7.698653 20 H 6.408012 7.306440 8.283224 7.537476 7.045971 21 H 7.776349 8.701671 9.709374 8.790722 8.532867 22 H 7.154963 8.289383 9.198134 8.552416 8.200981 23 H 4.968755 6.290942 7.107699 6.510067 6.526604 16 17 18 19 20 16 H 0.000000 17 H 1.762415 0.000000 18 H 4.389944 4.387941 0.000000 19 C 6.880575 7.206470 3.502777 0.000000 20 H 6.404602 6.938865 3.195581 1.089646 0.000000 21 H 7.889095 8.165631 4.209137 1.091680 1.769554 22 H 7.077183 7.479404 4.260452 1.102699 1.779620 23 H 5.025515 5.003839 3.067348 2.918114 3.279353 21 22 23 21 H 0.000000 22 H 1.778719 0.000000 23 H 3.889462 2.848294 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9016221 0.4588654 0.4446989 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6030305472 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.003303 0.004537 0.002027 Rot= 1.000000 0.000460 0.000315 0.000142 Ang= 0.07 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 Symmetry not 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) = -479.905653979 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001876551 -0.001404153 0.000668356 2 6 0.002210884 0.002290175 -0.001343111 3 7 0.000219102 -0.000700660 -0.001129400 4 6 -0.001227227 0.000217081 0.001579830 5 1 0.000007899 -0.000000621 -0.000025896 6 1 0.000069615 0.000031270 0.000003003 7 1 0.000067913 0.000031701 -0.000032332 8 6 -0.000059662 0.000215114 0.000361662 9 8 0.000081963 -0.000023684 0.000054455 10 8 -0.000117271 -0.000143518 -0.000427432 11 6 0.000184611 -0.000090726 0.000259284 12 6 0.000010072 -0.000012126 -0.000024836 13 1 0.000009059 0.000011181 0.000025565 14 1 0.000015652 -0.000011973 -0.000008652 15 1 0.000002514 -0.000007732 -0.000002145 16 1 -0.000030785 0.000023096 -0.000012086 17 1 -0.000007067 0.000012365 -0.000023439 18 1 -0.000016974 0.000023124 -0.000027128 19 6 0.000347257 -0.000401324 0.000202299 20 1 -0.000023370 0.000044587 -0.000007098 21 1 -0.000032790 -0.000005200 0.000010369 22 1 0.000029996 0.000028349 -0.000071084 23 1 0.000135161 -0.000126327 -0.000030183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290175 RMS 0.000597645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401561 RMS 0.000368537 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 12 out of 31 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 1 2 3 DE= -8.13D-05 DEPred=-6.14D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.5730D+00 3.3281D-01 Trust test= 1.32D+00 RLast= 1.11D-01 DXMaxT set to 9.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00380 0.00401 0.00489 0.00586 Eigenvalues --- 0.00931 0.01984 0.02151 0.02344 0.02938 Eigenvalues --- 0.05389 0.05646 0.05723 0.05821 0.06979 Eigenvalues --- 0.07332 0.07503 0.07572 0.07825 0.11238 Eigenvalues --- 0.11873 0.13611 0.13859 0.14963 0.15499 Eigenvalues --- 0.15978 0.16005 0.16071 0.16172 0.16395 Eigenvalues --- 0.17160 0.17717 0.19000 0.19476 0.21599 Eigenvalues --- 0.22162 0.22367 0.24899 0.26153 0.28208 Eigenvalues --- 0.30896 0.33376 0.33960 0.34359 0.34435 Eigenvalues --- 0.34509 0.34529 0.34577 0.34618 0.34643 Eigenvalues --- 0.34698 0.35152 0.35276 0.35678 0.36097 Eigenvalues --- 0.38341 0.39245 0.40965 0.48112 0.52993 Eigenvalues --- 0.58589 0.965241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.45508892D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30783 -0.30783 Iteration 1 RMS(Cart)= 0.00605276 RMS(Int)= 0.00003330 Iteration 2 RMS(Cart)= 0.00004029 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002305 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51561 0.00036 0.00010 0.00097 0.00107 2.51668 R2 2.79237 -0.00019 -0.00048 -0.00026 -0.00075 2.79162 R3 2.04563 -0.00002 -0.00001 -0.00007 -0.00007 2.04556 R4 2.68211 0.00023 -0.00161 0.00019 -0.00142 2.68069 R5 2.06867 -0.00017 -0.00002 -0.00033 -0.00036 2.06832 R6 2.76248 -0.00009 -0.00118 -0.00019 -0.00136 2.76111 R7 2.76937 0.00015 -0.00074 0.00029 -0.00046 2.76892 R8 2.06224 -0.00001 0.00003 -0.00006 -0.00003 2.06221 R9 2.06007 0.00004 -0.00003 0.00012 0.00009 2.06015 R10 2.08538 -0.00002 0.00014 -0.00012 0.00002 2.08540 R11 2.28726 -0.00005 0.00010 -0.00006 0.00004 2.28730 R12 2.55589 0.00028 0.00012 0.00061 0.00074 2.55662 R13 2.73378 -0.00029 0.00013 -0.00086 -0.00073 2.73305 R14 2.85917 0.00002 0.00007 0.00004 0.00011 2.85928 R15 2.06243 0.00002 -0.00002 0.00006 0.00004 2.06248 R16 2.06240 0.00002 -0.00001 0.00006 0.00005 2.06245 R17 2.06433 -0.00002 0.00004 -0.00010 -0.00006 2.06427 R18 2.06257 0.00002 -0.00004 0.00009 0.00005 2.06262 R19 2.06262 0.00001 -0.00002 0.00004 0.00003 2.06265 R20 2.05913 -0.00001 -0.00024 0.00013 -0.00012 2.05902 R21 2.06298 -0.00002 0.00009 -0.00019 -0.00010 2.06288 R22 2.08380 -0.00004 -0.00006 -0.00005 -0.00010 2.08370 A1 2.11201 -0.00015 -0.00009 -0.00069 -0.00079 2.11122 A2 2.11098 0.00011 0.00001 0.00092 0.00093 2.11190 A3 2.06020 0.00004 0.00009 -0.00023 -0.00014 2.06006 A4 2.14528 0.00028 0.00079 0.00105 0.00179 2.14706 A5 2.07846 -0.00004 -0.00052 -0.00079 -0.00137 2.07709 A6 2.05897 -0.00020 -0.00043 -0.00009 -0.00057 2.05840 A7 1.94308 0.00008 0.00306 0.00011 0.00306 1.94613 A8 1.95668 0.00056 0.00330 0.00298 0.00617 1.96285 A9 1.95728 -0.00112 0.00340 0.00029 0.00358 1.96086 A10 1.90420 -0.00004 0.00021 -0.00055 -0.00034 1.90387 A11 1.91395 0.00006 0.00008 0.00036 0.00044 1.91439 A12 1.96947 0.00011 0.00050 0.00079 0.00129 1.97076 A13 1.89024 -0.00005 -0.00041 -0.00043 -0.00084 1.88940 A14 1.89036 -0.00002 -0.00018 -0.00004 -0.00022 1.89014 A15 1.89396 -0.00007 -0.00024 -0.00018 -0.00043 1.89353 A16 2.20080 -0.00003 0.00025 -0.00016 0.00009 2.20090 A17 1.92982 -0.00014 0.00042 -0.00082 -0.00041 1.92942 A18 2.15254 0.00017 -0.00067 0.00098 0.00031 2.15284 A19 2.02502 -0.00002 0.00012 -0.00010 0.00002 2.02504 A20 1.87985 -0.00006 0.00029 -0.00050 -0.00021 1.87965 A21 1.89453 0.00004 -0.00009 0.00044 0.00034 1.89488 A22 1.89480 0.00003 0.00020 -0.00001 0.00019 1.89499 A23 1.95672 0.00001 -0.00018 0.00022 0.00004 1.95677 A24 1.95679 -0.00001 -0.00013 -0.00010 -0.00022 1.95657 A25 1.87954 -0.00001 -0.00008 -0.00004 -0.00012 1.87942 A26 1.91385 -0.00004 0.00026 -0.00045 -0.00019 1.91366 A27 1.93832 0.00001 -0.00017 0.00025 0.00008 1.93839 A28 1.93831 0.00001 -0.00003 0.00013 0.00010 1.93840 A29 1.88979 0.00001 -0.00002 0.00006 0.00004 1.88984 A30 1.88978 0.00001 -0.00002 0.00005 0.00003 1.88981 A31 1.89245 -0.00001 -0.00001 -0.00005 -0.00006 1.89239 A32 1.91470 -0.00001 -0.00012 -0.00000 -0.00013 1.91457 A33 1.90093 0.00008 0.00024 0.00008 0.00031 1.90124 A34 1.96966 -0.00012 -0.00010 -0.00016 -0.00027 1.96940 A35 1.89250 0.00001 -0.00002 0.00010 0.00008 1.89258 A36 1.89423 0.00002 0.00010 -0.00020 -0.00010 1.89413 A37 1.89026 0.00002 -0.00009 0.00021 0.00012 1.89038 D1 3.13565 -0.00066 0.00342 -0.00317 0.00025 3.13590 D2 -0.03998 0.00060 -0.00768 0.00290 -0.00478 -0.04476 D3 -0.00667 -0.00065 0.00445 -0.00346 0.00098 -0.00569 D4 3.10088 0.00061 -0.00666 0.00261 -0.00404 3.09684 D5 -0.00529 0.00001 -0.00031 0.00011 -0.00020 -0.00549 D6 3.12940 -0.00003 -0.00056 -0.00038 -0.00094 3.12846 D7 3.13701 0.00001 -0.00130 0.00039 -0.00092 3.13610 D8 -0.01148 -0.00003 -0.00156 -0.00010 -0.00166 -0.01314 D9 2.30384 0.00240 0.00000 0.00000 -0.00000 2.30383 D10 -1.77078 0.00141 0.00936 0.00282 0.01220 -1.75859 D11 -0.80407 0.00115 0.01099 -0.00599 0.00498 -0.79909 D12 1.40449 0.00016 0.02034 -0.00318 0.01719 1.42168 D13 -3.06904 -0.00002 0.00494 -0.00139 0.00356 -3.06548 D14 -1.00140 -0.00007 0.00462 -0.00202 0.00260 -0.99880 D15 1.11206 -0.00004 0.00470 -0.00147 0.00324 1.11530 D16 1.00591 0.00005 -0.00436 -0.00568 -0.01005 0.99586 D17 3.07355 0.00000 -0.00468 -0.00632 -0.01101 3.06254 D18 -1.09617 0.00003 -0.00460 -0.00576 -0.01037 -1.10654 D19 0.98933 0.00012 -0.00885 -0.00402 -0.01288 0.97645 D20 3.05821 0.00017 -0.00880 -0.00386 -0.01268 3.04554 D21 -1.12515 0.00018 -0.00882 -0.00365 -0.01248 -1.13763 D22 -3.09299 -0.00022 0.00040 -0.00125 -0.00084 -3.09383 D23 -1.02411 -0.00017 0.00045 -0.00110 -0.00063 -1.02474 D24 1.07571 -0.00016 0.00043 -0.00089 -0.00044 1.07527 D25 -3.13398 0.00003 0.00060 0.00052 0.00112 -3.13286 D26 0.00094 -0.00001 0.00036 0.00004 0.00040 0.00134 D27 -3.13915 -0.00001 0.00041 0.00022 0.00063 -3.13852 D28 -1.01690 -0.00001 0.00031 0.00044 0.00076 -1.01614 D29 1.02155 0.00002 0.00027 0.00063 0.00090 1.02246 D30 3.14117 0.00001 -0.00016 0.00049 0.00032 3.14150 D31 -1.05411 0.00001 -0.00013 0.00043 0.00030 -1.05381 D32 1.05329 0.00001 -0.00028 0.00063 0.00035 1.05364 D33 1.05809 -0.00001 -0.00013 0.00014 0.00001 1.05810 D34 -3.13719 -0.00001 -0.00010 0.00009 -0.00001 -3.13721 D35 -1.02979 -0.00001 -0.00025 0.00028 0.00003 -1.02976 D36 -1.05856 0.00000 0.00020 0.00010 0.00029 -1.05827 D37 1.02934 0.00000 0.00023 0.00005 0.00027 1.02961 D38 3.13674 0.00000 0.00007 0.00024 0.00032 3.13706 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021018 0.001800 NO RMS Displacement 0.006055 0.001200 NO Predicted change in Energy=-7.301592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043118 -0.170347 -0.073844 2 6 0 0.430188 0.370394 1.080011 3 7 0 1.434269 -0.201078 1.903151 4 6 0 2.414668 0.797407 2.323519 5 1 0 3.207714 0.303433 2.887386 6 1 0 2.860643 1.266302 1.446164 7 1 0 1.978280 1.587266 2.958733 8 6 0 -1.012857 0.460041 -0.892280 9 8 0 -1.614348 1.474971 -0.621785 10 8 0 -1.226807 -0.252580 -2.022214 11 6 0 -2.234329 0.268138 -2.919678 12 6 0 -2.321155 -0.667036 -4.105966 13 1 0 -3.075744 -0.302382 -4.806594 14 1 0 -1.365912 -0.724475 -4.630907 15 1 0 -2.603420 -1.673622 -3.792121 16 1 0 -3.180129 0.335046 -2.379147 17 1 0 -1.948474 1.279467 -3.214055 18 1 0 0.492707 -1.084502 -0.439785 19 6 0 0.874369 -0.943391 3.035598 20 1 0 0.187319 -1.706395 2.670929 21 1 0 1.686777 -1.437979 3.571351 22 1 0 0.334092 -0.296304 3.746375 23 1 0 -0.016224 1.317624 1.398467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331768 0.000000 3 N 2.417593 1.418562 0.000000 4 C 3.508297 2.380507 1.461117 0.000000 5 H 4.359820 3.314474 2.090062 1.091274 0.000000 6 H 3.508965 2.616071 2.096803 1.090187 1.767681 7 H 4.003821 2.721573 2.146713 1.103544 1.778996 8 C 1.477264 2.445475 3.773584 4.712017 5.667771 9 O 2.398855 2.880335 4.298664 5.036555 6.077752 10 O 2.327148 3.571769 4.742623 5.766127 6.639150 11 C 3.671213 4.807039 6.077701 7.027405 7.958585 12 C 4.700477 5.961586 7.101395 8.118552 8.967562 13 H 5.669537 6.884497 8.085243 9.066017 9.952195 14 H 4.802003 6.085991 7.128034 8.060579 8.859987 15 H 4.805162 6.092491 7.134945 8.287837 9.071596 16 H 3.994892 5.000141 6.318083 7.323292 8.279005 17 H 3.991156 4.992339 6.310370 7.066408 8.047764 18 H 1.082462 2.104854 2.675132 3.856341 4.513059 19 C 3.310167 2.397425 1.465248 2.431040 2.649724 20 H 3.148653 2.627367 2.100083 3.369095 3.634426 21 H 4.194753 3.325057 2.092026 2.661552 2.411135 22 H 3.833355 2.750131 2.148705 2.747639 3.058635 23 H 2.094106 1.094506 2.159883 2.652468 3.693135 6 7 8 9 10 6 H 0.000000 7 H 1.780294 0.000000 8 C 4.595909 5.004781 0.000000 9 O 4.934116 5.073430 1.210389 0.000000 10 O 5.571705 6.202214 1.352907 2.257393 0.000000 11 C 6.783483 7.351319 2.374692 2.668545 1.446267 12 C 7.836770 8.571871 3.648249 4.150577 2.389851 13 H 8.763472 9.455909 4.489838 4.775698 3.342726 14 H 7.665360 8.609901 3.937646 4.579557 2.654677 15 H 8.120269 8.786319 3.935923 4.576345 2.654617 16 H 7.210490 7.527961 2.631248 2.615228 2.070790 17 H 6.696672 7.322393 2.633909 2.621016 2.070859 18 H 3.832780 4.571127 2.203880 3.320197 2.480505 19 C 3.369618 2.762020 4.578151 5.041690 5.520292 20 H 4.181344 3.760130 4.339392 4.920270 5.112624 21 H 3.634214 3.100384 5.551081 6.079892 6.417329 22 H 3.757148 2.621368 4.889116 5.100456 5.976198 23 H 2.877721 2.546602 2.641259 2.580732 3.953747 11 12 13 14 15 11 C 0.000000 12 C 1.513066 0.000000 13 H 2.143344 1.092363 0.000000 14 H 2.160494 1.091490 1.769902 0.000000 15 H 2.160514 1.091507 1.769900 1.770838 0.000000 16 H 1.091415 2.173455 2.511913 3.079674 2.522665 17 H 1.091402 2.173309 2.511805 2.522426 3.079586 18 H 3.926351 4.640363 5.693380 4.598867 4.601219 19 C 6.826208 7.828772 8.804218 7.990123 7.697142 20 H 6.404533 7.300616 8.278416 7.529508 7.039908 21 H 7.772989 8.694772 9.703667 8.780946 8.525376 22 H 7.166006 8.297411 9.207622 8.558749 8.207004 23 H 4.966668 6.288908 7.105481 6.507317 6.525592 16 17 18 19 20 16 H 0.000000 17 H 1.762378 0.000000 18 H 4.389301 4.386831 0.000000 19 C 6.884244 7.208863 3.499123 0.000000 20 H 6.403940 6.936138 3.186935 1.089586 0.000000 21 H 7.889158 8.163412 4.199995 1.091630 1.769515 22 H 7.090161 7.492713 4.262670 1.102644 1.779461 23 H 5.024552 5.001041 3.067311 2.930110 3.287138 21 22 23 21 H 0.000000 22 H 1.778711 0.000000 23 H 3.900639 2.870567 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8973262 0.4588872 0.4444920 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5541438811 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.15D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001248 0.001990 0.000668 Rot= 1.000000 0.000107 0.000097 -0.000037 Ang= 0.02 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 Symmetry not 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) = -479.905662564 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001813181 -0.001429383 0.001294432 2 6 0.002268484 0.002425988 -0.001523331 3 7 0.000562074 -0.001313247 -0.001584328 4 6 -0.001243270 0.000338897 0.001732561 5 1 0.000021029 0.000007697 0.000015213 6 1 0.000006527 0.000024223 -0.000016447 7 1 -0.000001516 0.000006320 0.000003428 8 6 -0.000028900 0.000197288 0.000167121 9 8 0.000041038 -0.000094827 -0.000048949 10 8 -0.000059046 -0.000014053 -0.000164467 11 6 0.000115734 -0.000077959 0.000142871 12 6 -0.000019497 0.000008821 -0.000030756 13 1 -0.000003203 -0.000000277 -0.000005317 14 1 0.000003915 0.000000288 0.000005773 15 1 0.000002122 0.000003841 0.000005265 16 1 -0.000026572 0.000008753 -0.000015297 17 1 -0.000005957 0.000014027 -0.000019455 18 1 -0.000007179 -0.000019069 0.000023276 19 6 0.000210710 -0.000066777 0.000028209 20 1 -0.000023597 0.000016877 -0.000007879 21 1 -0.000001510 0.000000391 0.000015262 22 1 -0.000009782 0.000007455 -0.000026586 23 1 0.000011578 -0.000045276 0.000009400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425988 RMS 0.000656984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664002 RMS 0.000394072 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 12 out of 31 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 1 2 3 4 DE= -8.59D-06 DEPred=-7.30D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.5730D+00 1.1379D-01 Trust test= 1.18D+00 RLast= 3.79D-02 DXMaxT set to 9.35D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.00379 0.00399 0.00488 0.00585 Eigenvalues --- 0.00780 0.01983 0.02149 0.02282 0.03008 Eigenvalues --- 0.05386 0.05645 0.05722 0.05821 0.06984 Eigenvalues --- 0.07335 0.07504 0.07565 0.07808 0.11236 Eigenvalues --- 0.11896 0.13610 0.13835 0.14880 0.15272 Eigenvalues --- 0.15939 0.16006 0.16033 0.16177 0.16384 Eigenvalues --- 0.17226 0.17737 0.18947 0.19340 0.20701 Eigenvalues --- 0.22241 0.22390 0.24905 0.26208 0.28232 Eigenvalues --- 0.30888 0.33478 0.33969 0.34370 0.34428 Eigenvalues --- 0.34502 0.34531 0.34572 0.34618 0.34644 Eigenvalues --- 0.34741 0.35148 0.35285 0.35634 0.36097 Eigenvalues --- 0.38362 0.39267 0.40635 0.47982 0.52885 Eigenvalues --- 0.58546 0.965391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.61206188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05722 0.01003 -0.06726 Iteration 1 RMS(Cart)= 0.00220360 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51668 -0.00008 0.00008 -0.00013 -0.00004 2.51663 R2 2.79162 -0.00001 -0.00015 0.00006 -0.00009 2.79153 R3 2.04556 0.00001 -0.00001 -0.00000 -0.00001 2.04555 R4 2.68069 0.00015 -0.00043 0.00028 -0.00015 2.68054 R5 2.06832 -0.00004 -0.00003 -0.00007 -0.00009 2.06823 R6 2.76111 -0.00006 -0.00034 -0.00004 -0.00037 2.76074 R7 2.76892 -0.00004 -0.00019 -0.00024 -0.00043 2.76849 R8 2.06221 0.00002 0.00001 0.00005 0.00005 2.06226 R9 2.06015 0.00003 -0.00000 0.00005 0.00005 2.06021 R10 2.08540 0.00001 0.00003 0.00003 0.00006 2.08546 R11 2.28730 -0.00011 0.00002 -0.00014 -0.00011 2.28719 R12 2.55662 0.00010 0.00007 0.00019 0.00026 2.55688 R13 2.73305 -0.00011 -0.00001 -0.00028 -0.00030 2.73275 R14 2.85928 0.00001 0.00002 0.00004 0.00007 2.85935 R15 2.06248 0.00002 -0.00000 0.00004 0.00004 2.06252 R16 2.06245 0.00002 0.00000 0.00005 0.00005 2.06250 R17 2.06427 0.00001 0.00001 0.00001 0.00002 2.06428 R18 2.06262 0.00000 -0.00001 0.00001 0.00000 2.06262 R19 2.06265 -0.00000 -0.00000 -0.00000 -0.00001 2.06264 R20 2.05902 0.00001 -0.00006 0.00008 0.00002 2.05904 R21 2.06288 0.00001 0.00001 -0.00002 -0.00001 2.06287 R22 2.08370 -0.00001 -0.00002 0.00002 0.00001 2.08370 A1 2.11122 -0.00004 -0.00007 -0.00010 -0.00017 2.11106 A2 2.11190 0.00001 0.00006 -0.00004 0.00001 2.11192 A3 2.06006 0.00004 0.00001 0.00014 0.00015 2.06021 A4 2.14706 -0.00001 0.00028 -0.00028 -0.00002 2.14704 A5 2.07709 0.00007 -0.00019 0.00023 0.00002 2.07712 A6 2.05840 -0.00002 -0.00013 0.00009 -0.00005 2.05834 A7 1.94613 0.00011 0.00084 -0.00018 0.00062 1.94676 A8 1.96285 0.00038 0.00107 0.00123 0.00228 1.96513 A9 1.96086 -0.00115 0.00095 -0.00024 0.00068 1.96154 A10 1.90387 0.00003 0.00003 0.00012 0.00015 1.90402 A11 1.91439 0.00001 0.00004 0.00010 0.00014 1.91453 A12 1.97076 -0.00001 0.00018 -0.00010 0.00008 1.97085 A13 1.88940 -0.00001 -0.00014 0.00010 -0.00004 1.88936 A14 1.89014 -0.00001 -0.00005 -0.00012 -0.00017 1.88996 A15 1.89353 -0.00001 -0.00008 -0.00010 -0.00017 1.89336 A16 2.20090 0.00005 0.00006 0.00016 0.00022 2.20112 A17 1.92942 -0.00003 0.00007 -0.00015 -0.00008 1.92934 A18 2.15284 -0.00002 -0.00013 -0.00001 -0.00014 2.15270 A19 2.02504 -0.00004 0.00003 -0.00010 -0.00007 2.02497 A20 1.87965 0.00002 0.00005 0.00013 0.00018 1.87983 A21 1.89488 0.00001 -0.00000 0.00026 0.00026 1.89514 A22 1.89499 0.00000 0.00005 0.00003 0.00008 1.89507 A23 1.95677 -0.00002 -0.00004 -0.00011 -0.00015 1.95662 A24 1.95657 -0.00002 -0.00004 -0.00020 -0.00024 1.95634 A25 1.87942 0.00000 -0.00003 -0.00009 -0.00012 1.87930 A26 1.91366 0.00001 0.00005 0.00005 0.00010 1.91376 A27 1.93839 -0.00001 -0.00003 -0.00003 -0.00007 1.93833 A28 1.93840 -0.00001 -0.00000 -0.00007 -0.00007 1.93833 A29 1.88984 0.00000 -0.00000 0.00004 0.00003 1.88987 A30 1.88981 0.00000 -0.00000 0.00002 0.00002 1.88983 A31 1.89239 0.00000 -0.00001 -0.00001 -0.00001 1.89238 A32 1.91457 -0.00001 -0.00003 0.00002 -0.00001 1.91456 A33 1.90124 0.00003 0.00007 0.00017 0.00024 1.90148 A34 1.96940 -0.00004 -0.00004 -0.00011 -0.00015 1.96925 A35 1.89258 0.00001 0.00000 0.00014 0.00014 1.89272 A36 1.89413 -0.00000 0.00002 -0.00028 -0.00027 1.89387 A37 1.89038 0.00001 -0.00001 0.00007 0.00005 1.89044 D1 3.13590 -0.00067 0.00076 0.00063 0.00140 3.13729 D2 -0.04476 0.00072 -0.00195 0.00184 -0.00011 -0.04486 D3 -0.00569 -0.00068 0.00103 0.00029 0.00132 -0.00437 D4 3.09684 0.00071 -0.00169 0.00150 -0.00019 3.09666 D5 -0.00549 -0.00001 -0.00008 -0.00122 -0.00129 -0.00678 D6 3.12846 -0.00002 -0.00018 -0.00138 -0.00155 3.12691 D7 3.13610 -0.00000 -0.00034 -0.00088 -0.00122 3.13488 D8 -0.01314 -0.00001 -0.00044 -0.00104 -0.00148 -0.01462 D9 2.30383 0.00266 -0.00000 0.00000 0.00000 2.30383 D10 -1.75859 0.00150 0.00274 0.00053 0.00328 -1.75531 D11 -0.79909 0.00129 0.00269 -0.00119 0.00149 -0.79760 D12 1.42168 0.00013 0.00543 -0.00067 0.00477 1.42644 D13 -3.06548 -0.00017 0.00128 0.00120 0.00248 -3.06300 D14 -0.99880 -0.00015 0.00116 0.00145 0.00261 -0.99619 D15 1.11530 -0.00017 0.00121 0.00133 0.00254 1.11785 D16 0.99586 0.00016 -0.00153 -0.00013 -0.00166 0.99420 D17 3.06254 0.00017 -0.00165 0.00013 -0.00153 3.06101 D18 -1.10654 0.00016 -0.00160 0.00000 -0.00160 -1.10814 D19 0.97645 0.00022 -0.00267 -0.00035 -0.00303 0.97342 D20 3.04554 0.00025 -0.00265 -0.00007 -0.00272 3.04282 D21 -1.13763 0.00026 -0.00264 0.00007 -0.00258 -1.14021 D22 -3.09383 -0.00027 0.00004 0.00022 0.00026 -3.09357 D23 -1.02474 -0.00024 0.00006 0.00050 0.00057 -1.02418 D24 1.07527 -0.00023 0.00007 0.00064 0.00071 1.07598 D25 -3.13286 -0.00000 0.00020 -0.00016 0.00003 -3.13282 D26 0.00134 -0.00001 0.00010 -0.00032 -0.00022 0.00113 D27 -3.13852 -0.00000 0.00012 -0.00013 -0.00000 -3.13852 D28 -1.01614 -0.00001 0.00011 -0.00003 0.00008 -1.01606 D29 1.02246 0.00001 0.00011 0.00001 0.00013 1.02258 D30 3.14150 0.00001 -0.00002 0.00019 0.00017 -3.14152 D31 -1.05381 0.00001 -0.00001 0.00025 0.00024 -1.05357 D32 1.05364 0.00000 -0.00004 0.00017 0.00013 1.05377 D33 1.05810 -0.00001 -0.00003 -0.00015 -0.00018 1.05792 D34 -3.13721 -0.00001 -0.00002 -0.00009 -0.00011 -3.13732 D35 -1.02976 -0.00002 -0.00005 -0.00017 -0.00022 -1.02998 D36 -1.05827 0.00001 0.00006 0.00019 0.00025 -1.05802 D37 1.02961 0.00001 0.00007 0.00025 0.00032 1.02993 D38 3.13706 0.00001 0.00003 0.00017 0.00021 3.13727 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007060 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-7.905293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040860 -0.170749 -0.072394 2 6 0 0.428611 0.371294 1.080595 3 7 0 1.432614 -0.199627 1.904075 4 6 0 2.414031 0.798091 2.323204 5 1 0 3.208087 0.303580 2.885227 6 1 0 2.858479 1.267647 1.445395 7 1 0 1.979218 1.587679 2.959893 8 6 0 -1.013816 0.460232 -0.891958 9 8 0 -1.614473 1.475942 -0.622806 10 8 0 -1.227503 -0.252888 -2.021794 11 6 0 -2.233663 0.268317 -2.920247 12 6 0 -2.320639 -0.667232 -4.106272 13 1 0 -3.074192 -0.302017 -4.807738 14 1 0 -1.364985 -0.726033 -4.630314 15 1 0 -2.604339 -1.673338 -3.792195 16 1 0 -3.179964 0.336617 -2.380723 17 1 0 -1.946567 1.279198 -3.215064 18 1 0 0.488971 -1.086276 -0.436704 19 6 0 0.875800 -0.944486 3.036077 20 1 0 0.188058 -1.706878 2.671397 21 1 0 1.689521 -1.439873 3.569084 22 1 0 0.336746 -0.299059 3.749291 23 1 0 -0.016107 1.319859 1.397277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331745 0.000000 3 N 2.417488 1.418482 0.000000 4 C 3.508487 2.380782 1.460920 0.000000 5 H 4.359339 3.314629 2.090019 1.091300 0.000000 6 H 3.508795 2.615490 2.096752 1.090214 1.767701 7 H 4.005504 2.723185 2.146623 1.103577 1.778933 8 C 1.477214 2.445296 3.773359 4.711852 5.667110 9 O 2.398889 2.880281 4.298535 5.036596 6.077649 10 O 2.327155 3.571713 4.742521 5.765790 6.637994 11 C 3.671036 4.806771 6.077389 7.026770 7.957225 12 C 4.700569 5.961586 7.101398 8.118032 8.966067 13 H 5.669591 6.884434 8.085185 9.065382 9.950652 14 H 4.802018 6.085688 7.127546 8.059487 8.857565 15 H 4.805390 6.092897 7.135567 8.287949 9.070858 16 H 3.994936 5.000374 6.318460 7.323433 8.278799 17 H 3.991063 4.991838 6.309626 7.065316 8.045859 18 H 1.082458 2.104839 2.675043 3.856655 4.512263 19 C 3.310345 2.398992 1.465020 2.431237 2.649525 20 H 3.147975 2.628176 2.099883 3.369134 3.634314 21 H 4.193938 3.326077 2.092000 2.661881 2.411084 22 H 3.835269 2.753135 2.148403 2.748195 3.058493 23 H 2.094061 1.094458 2.159740 2.652386 3.693541 6 7 8 9 10 6 H 0.000000 7 H 1.780231 0.000000 8 C 4.594541 5.006610 0.000000 9 O 4.932357 5.075710 1.210330 0.000000 10 O 5.570338 6.203866 1.353045 2.257380 0.000000 11 C 6.781401 7.352900 2.374619 2.668331 1.446110 12 C 7.835051 8.573453 3.648394 4.150470 2.389912 13 H 8.761398 9.457483 4.489933 4.775518 3.342777 14 H 7.663332 8.610935 3.937747 4.579417 2.654646 15 H 8.119367 8.788283 3.936148 4.576333 2.654746 16 H 7.208939 7.530239 2.631331 2.615167 2.070858 17 H 6.693914 7.323732 2.633923 2.620839 2.070805 18 H 3.833773 4.572498 2.203931 3.320252 2.480590 19 C 3.369690 2.763185 4.579665 5.044537 5.521254 20 H 4.181151 3.761062 4.340318 4.922523 5.113114 21 H 3.634168 3.101791 5.551515 6.081964 6.416842 22 H 3.757877 2.623098 4.893029 5.106184 5.979501 23 H 2.875463 2.548493 2.641019 2.580673 3.953614 11 12 13 14 15 11 C 0.000000 12 C 1.513101 0.000000 13 H 2.143453 1.092372 0.000000 14 H 2.160478 1.091491 1.769931 0.000000 15 H 2.160491 1.091504 1.769918 1.770828 0.000000 16 H 1.091438 2.173401 2.511860 3.079616 2.522601 17 H 1.091430 2.173194 2.511650 2.522325 3.079482 18 H 3.926277 4.640608 5.693604 4.599271 4.601362 19 C 6.827697 7.829894 8.805715 7.990143 7.698564 20 H 6.405670 7.301453 8.279695 7.529209 7.041067 21 H 7.773075 8.694219 9.703546 8.778935 8.525266 22 H 7.170193 8.301032 9.211799 8.561307 8.210520 23 H 4.966318 6.288757 7.105250 6.506690 6.526010 16 17 18 19 20 16 H 0.000000 17 H 1.762342 0.000000 18 H 4.389182 4.387094 0.000000 19 C 6.887102 7.210221 3.497134 0.000000 20 H 6.406509 6.937124 3.183706 1.089597 0.000000 21 H 7.891008 8.163280 4.196747 1.091625 1.769611 22 H 7.095661 7.497110 4.262093 1.102647 1.779303 23 H 5.024943 5.000202 3.067259 2.934011 3.290319 21 22 23 21 H 0.000000 22 H 1.778744 0.000000 23 H 3.904104 2.877042 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8962473 0.4588796 0.4444238 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5436076319 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000750 0.000395 0.000290 Rot= 1.000000 0.000026 0.000040 -0.000015 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) = -479.905663406 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001893589 -0.001454674 0.001294230 2 6 0.002384965 0.002430919 -0.001367026 3 7 0.000703820 -0.001405167 -0.001723437 4 6 -0.001260946 0.000427596 0.001783069 5 1 0.000008463 0.000003141 0.000001720 6 1 0.000003481 0.000006667 -0.000007264 7 1 0.000000145 0.000003365 0.000003313 8 6 -0.000027383 0.000086420 0.000068539 9 8 0.000021577 -0.000034370 -0.000007642 10 8 -0.000038834 -0.000022063 -0.000089586 11 6 0.000058152 -0.000017968 0.000057751 12 6 -0.000001648 -0.000004647 -0.000007420 13 1 0.000002152 0.000002653 0.000005794 14 1 0.000002344 -0.000001741 -0.000000113 15 1 0.000000210 -0.000003226 -0.000001071 16 1 -0.000007620 0.000000860 -0.000000091 17 1 -0.000005190 0.000006579 -0.000005700 18 1 0.000003645 -0.000002591 -0.000001257 19 6 0.000055765 -0.000002706 -0.000004453 20 1 -0.000006682 0.000001908 -0.000000528 21 1 0.000000757 0.000002561 0.000001217 22 1 -0.000004923 -0.000001411 0.000001253 23 1 0.000001339 -0.000022107 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430919 RMS 0.000673205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002719440 RMS 0.000400468 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 12 out of 31 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 1 2 3 4 5 DE= -8.42D-07 DEPred=-7.91D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.03D-02 DXMaxT set to 9.35D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00251 0.00377 0.00398 0.00485 0.00584 Eigenvalues --- 0.00782 0.01976 0.02145 0.02250 0.03069 Eigenvalues --- 0.05396 0.05643 0.05721 0.05821 0.06981 Eigenvalues --- 0.07341 0.07504 0.07566 0.07794 0.11230 Eigenvalues --- 0.11903 0.13607 0.13806 0.14381 0.15124 Eigenvalues --- 0.15954 0.16007 0.16046 0.16196 0.16449 Eigenvalues --- 0.17138 0.17730 0.18222 0.19047 0.20648 Eigenvalues --- 0.22287 0.22385 0.24852 0.26319 0.28198 Eigenvalues --- 0.30865 0.33480 0.33981 0.34340 0.34393 Eigenvalues --- 0.34500 0.34532 0.34569 0.34619 0.34646 Eigenvalues --- 0.34769 0.35126 0.35290 0.35563 0.36093 Eigenvalues --- 0.38394 0.39289 0.39722 0.47211 0.52542 Eigenvalues --- 0.58700 0.963481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.67138461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31397 -0.31381 -0.00853 0.00838 Iteration 1 RMS(Cart)= 0.00065516 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51663 -0.00000 -0.00002 0.00002 0.00001 2.51664 R2 2.79153 -0.00001 -0.00002 -0.00000 -0.00002 2.79151 R3 2.04555 0.00000 -0.00000 0.00001 0.00000 2.04555 R4 2.68054 0.00007 -0.00000 0.00009 0.00008 2.68063 R5 2.06823 -0.00002 -0.00003 -0.00004 -0.00007 2.06816 R6 2.76074 -0.00003 -0.00009 -0.00003 -0.00012 2.76062 R7 2.76849 -0.00002 -0.00012 -0.00005 -0.00016 2.76832 R8 2.06226 0.00001 0.00001 0.00001 0.00003 2.06229 R9 2.06021 0.00001 0.00002 0.00001 0.00003 2.06023 R10 2.08546 0.00000 0.00002 0.00001 0.00003 2.08549 R11 2.28719 -0.00004 -0.00004 -0.00003 -0.00007 2.28712 R12 2.55688 0.00005 0.00008 0.00008 0.00016 2.55705 R13 2.73275 -0.00007 -0.00010 -0.00014 -0.00024 2.73252 R14 2.85935 0.00001 0.00002 0.00002 0.00004 2.85938 R15 2.06252 0.00001 0.00001 0.00001 0.00003 2.06254 R16 2.06250 0.00001 0.00002 0.00001 0.00003 2.06253 R17 2.06428 -0.00000 0.00000 -0.00002 -0.00001 2.06427 R18 2.06262 0.00000 0.00000 0.00000 0.00001 2.06262 R19 2.06264 0.00000 -0.00000 0.00001 0.00001 2.06265 R20 2.05904 0.00000 0.00001 -0.00000 0.00001 2.05905 R21 2.06287 -0.00000 -0.00001 -0.00001 -0.00001 2.06286 R22 2.08370 0.00000 0.00000 0.00001 0.00001 2.08372 A1 2.11106 -0.00002 -0.00005 -0.00006 -0.00011 2.11094 A2 2.11192 0.00001 0.00000 0.00007 0.00008 2.11200 A3 2.06021 0.00001 0.00005 -0.00001 0.00004 2.06025 A4 2.14704 0.00002 -0.00003 0.00006 0.00004 2.14708 A5 2.07712 0.00005 0.00002 -0.00006 -0.00004 2.07708 A6 2.05834 -0.00001 -0.00000 0.00000 0.00000 2.05835 A7 1.94676 0.00014 0.00011 -0.00024 -0.00013 1.94663 A8 1.96513 0.00026 0.00063 0.00011 0.00074 1.96587 A9 1.96154 -0.00110 0.00012 0.00006 0.00018 1.96172 A10 1.90402 0.00001 0.00004 0.00006 0.00010 1.90411 A11 1.91453 -0.00000 0.00004 -0.00002 0.00002 1.91456 A12 1.97085 0.00000 0.00001 0.00003 0.00005 1.97089 A13 1.88936 -0.00000 -0.00000 -0.00007 -0.00007 1.88929 A14 1.88996 -0.00000 -0.00005 -0.00000 -0.00005 1.88991 A15 1.89336 -0.00000 -0.00005 -0.00000 -0.00005 1.89330 A16 2.20112 0.00001 0.00006 0.00002 0.00008 2.20120 A17 1.92934 -0.00003 -0.00004 -0.00009 -0.00012 1.92921 A18 2.15270 0.00002 -0.00003 0.00007 0.00004 2.15274 A19 2.02497 -0.00001 -0.00003 -0.00001 -0.00004 2.02493 A20 1.87983 -0.00001 0.00005 -0.00005 -0.00000 1.87983 A21 1.89514 0.00000 0.00008 -0.00003 0.00006 1.89519 A22 1.89507 0.00001 0.00002 0.00008 0.00011 1.89518 A23 1.95662 -0.00000 -0.00004 -0.00001 -0.00005 1.95657 A24 1.95634 -0.00000 -0.00007 0.00002 -0.00005 1.95628 A25 1.87930 -0.00000 -0.00003 -0.00001 -0.00005 1.87926 A26 1.91376 -0.00001 0.00002 -0.00007 -0.00005 1.91371 A27 1.93833 0.00000 -0.00002 0.00002 0.00000 1.93833 A28 1.93833 0.00000 -0.00002 0.00005 0.00003 1.93836 A29 1.88987 0.00000 0.00001 0.00001 0.00002 1.88989 A30 1.88983 0.00000 0.00001 0.00001 0.00001 1.88985 A31 1.89238 -0.00000 -0.00000 -0.00001 -0.00001 1.89236 A32 1.91456 -0.00000 -0.00000 0.00001 0.00001 1.91457 A33 1.90148 0.00000 0.00007 -0.00008 -0.00001 1.90148 A34 1.96925 0.00000 -0.00004 0.00007 0.00002 1.96927 A35 1.89272 0.00000 0.00004 0.00001 0.00006 1.89278 A36 1.89387 -0.00001 -0.00009 -0.00000 -0.00009 1.89378 A37 1.89044 -0.00000 0.00002 -0.00001 0.00001 1.89045 D1 3.13729 -0.00072 0.00034 -0.00020 0.00015 3.13744 D2 -0.04486 0.00072 0.00017 -0.00012 0.00005 -0.04481 D3 -0.00437 -0.00072 0.00029 -0.00041 -0.00012 -0.00449 D4 3.09666 0.00071 0.00012 -0.00034 -0.00022 3.09644 D5 -0.00678 -0.00000 -0.00040 -0.00026 -0.00065 -0.00744 D6 3.12691 -0.00001 -0.00047 -0.00027 -0.00074 3.12617 D7 3.13488 0.00000 -0.00035 -0.00005 -0.00039 3.13449 D8 -0.01462 -0.00000 -0.00042 -0.00006 -0.00048 -0.01509 D9 2.30383 0.00272 0.00000 0.00000 0.00000 2.30383 D10 -1.75531 0.00155 0.00078 -0.00003 0.00075 -1.75456 D11 -0.79760 0.00130 0.00017 -0.00007 0.00010 -0.79751 D12 1.42644 0.00013 0.00095 -0.00010 0.00084 1.42728 D13 -3.06300 -0.00021 0.00065 0.00022 0.00086 -3.06214 D14 -0.99619 -0.00021 0.00069 0.00015 0.00085 -0.99534 D15 1.11785 -0.00022 0.00067 0.00016 0.00083 1.11868 D16 0.99420 0.00022 -0.00040 0.00022 -0.00018 0.99402 D17 3.06101 0.00022 -0.00035 0.00016 -0.00020 3.06081 D18 -1.10814 0.00022 -0.00038 0.00016 -0.00022 -1.10836 D19 0.97342 0.00025 -0.00071 0.00000 -0.00071 0.97271 D20 3.04282 0.00026 -0.00062 -0.00002 -0.00064 3.04218 D21 -1.14021 0.00026 -0.00057 -0.00005 -0.00062 -1.14083 D22 -3.09357 -0.00026 0.00007 -0.00019 -0.00012 -3.09369 D23 -1.02418 -0.00025 0.00017 -0.00022 -0.00005 -1.02422 D24 1.07598 -0.00025 0.00021 -0.00024 -0.00003 1.07595 D25 -3.13282 0.00000 -0.00001 0.00008 0.00008 -3.13275 D26 0.00113 -0.00000 -0.00008 0.00007 -0.00000 0.00112 D27 -3.13852 -0.00000 -0.00001 0.00004 0.00003 -3.13850 D28 -1.01606 -0.00000 0.00002 -0.00002 -0.00000 -1.01607 D29 1.02258 0.00000 0.00003 -0.00000 0.00003 1.02261 D30 -3.14152 -0.00000 0.00006 0.00001 0.00006 -3.14145 D31 -1.05357 -0.00000 0.00008 -0.00002 0.00006 -1.05351 D32 1.05377 -0.00000 0.00005 0.00001 0.00006 1.05383 D33 1.05792 -0.00000 -0.00005 0.00008 0.00002 1.05794 D34 -3.13732 -0.00000 -0.00003 0.00005 0.00002 -3.13730 D35 -1.02998 -0.00000 -0.00006 0.00009 0.00002 -1.02996 D36 -1.05802 0.00000 0.00007 0.00009 0.00016 -1.05785 D37 1.02993 0.00000 0.00009 0.00006 0.00016 1.03009 D38 3.13727 0.00000 0.00006 0.00010 0.00016 3.13743 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-8.562374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040133 -0.171040 -0.072009 2 6 0 0.428218 0.371390 1.080689 3 7 0 1.432127 -0.199504 1.904379 4 6 0 2.413799 0.798159 2.322819 5 1 0 3.208311 0.303720 2.884291 6 1 0 2.857659 1.267746 1.444709 7 1 0 1.979473 1.587784 2.959817 8 6 0 -1.014278 0.460172 -0.891716 9 8 0 -1.614820 1.475947 -0.622714 10 8 0 -1.227734 -0.252957 -2.021692 11 6 0 -2.233458 0.268401 -2.920345 12 6 0 -2.320275 -0.667131 -4.106420 13 1 0 -3.073521 -0.301696 -4.808089 14 1 0 -1.364466 -0.726150 -4.630161 15 1 0 -2.604312 -1.673186 -3.792466 16 1 0 -3.179945 0.336862 -2.381140 17 1 0 -1.946181 1.279251 -3.215141 18 1 0 0.487892 -1.086841 -0.436071 19 6 0 0.876173 -0.944656 3.036499 20 1 0 0.188099 -1.706896 2.672109 21 1 0 1.690285 -1.440198 3.568753 22 1 0 0.337619 -0.299458 3.750311 23 1 0 -0.016055 1.320283 1.396894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331748 0.000000 3 N 2.417554 1.418527 0.000000 4 C 3.508396 2.380662 1.460858 0.000000 5 H 4.359181 3.314586 2.090046 1.091316 0.000000 6 H 3.508417 2.614986 2.096726 1.090229 1.767681 7 H 4.005805 2.723441 2.146610 1.103591 1.778923 8 C 1.477203 2.445211 3.773356 4.711600 5.666830 9 O 2.398898 2.880214 4.298514 5.036401 6.077482 10 O 2.327114 3.571660 4.742546 5.765447 6.637548 11 C 3.670877 4.806599 6.077286 7.026265 7.956625 12 C 4.700437 5.961446 7.101331 8.117490 8.965370 13 H 5.669424 6.884252 8.085081 9.064779 9.949907 14 H 4.801853 6.085402 7.127306 8.058705 8.856517 15 H 4.805344 6.092961 7.135728 8.287684 9.070492 16 H 3.994866 5.000429 6.318589 7.323250 8.278628 17 H 3.990998 4.991606 6.309450 7.064692 8.045092 18 H 1.082460 2.104890 2.675192 3.856659 4.512111 19 C 3.310630 2.399549 1.464934 2.431263 2.649618 20 H 3.148163 2.628602 2.099821 3.369132 3.634458 21 H 4.193914 3.326428 2.091915 2.661967 2.411254 22 H 3.836029 2.754110 2.148349 2.748276 3.058544 23 H 2.094010 1.094423 2.159751 2.652196 3.693546 6 7 8 9 10 6 H 0.000000 7 H 1.780221 0.000000 8 C 4.593795 5.006831 0.000000 9 O 4.931597 5.076020 1.210294 0.000000 10 O 5.569462 6.204026 1.353131 2.257451 0.000000 11 C 6.780255 7.352949 2.374555 2.668331 1.445985 12 C 7.833887 8.573458 3.648392 4.150501 2.389828 13 H 8.760110 9.457444 4.489867 4.775478 3.342651 14 H 7.661984 8.610690 3.937761 4.579469 2.654565 15 H 8.118510 8.788535 3.936214 4.576403 2.654743 16 H 7.208074 7.530619 2.631293 2.615185 2.070801 17 H 6.692624 7.323664 2.633940 2.620909 2.070784 18 H 3.833694 4.572799 2.203946 3.320259 2.480510 19 C 3.369689 2.763403 4.580198 5.045216 5.521790 20 H 4.181095 3.761212 4.340823 4.923095 5.113735 21 H 3.634183 3.102113 5.551742 6.082435 6.416965 22 H 3.757995 2.623403 4.894188 5.107585 5.980678 23 H 2.874592 2.548807 2.640828 2.580522 3.953476 11 12 13 14 15 11 C 0.000000 12 C 1.513120 0.000000 13 H 2.143431 1.092365 0.000000 14 H 2.160498 1.091494 1.769941 0.000000 15 H 2.160530 1.091509 1.769925 1.770827 0.000000 16 H 1.091451 2.173390 2.511804 3.079619 2.522596 17 H 1.091444 2.173184 2.511528 2.522362 3.079501 18 H 3.926072 4.640412 5.693387 4.599099 4.601186 19 C 6.828272 7.830428 8.806307 7.990362 7.699305 20 H 6.406346 7.302158 8.280466 7.529639 7.041976 21 H 7.773252 8.694280 9.703685 8.778584 8.525573 22 H 7.171509 8.302277 9.213147 8.562211 8.211917 23 H 4.966073 6.288538 7.104979 6.506265 6.526054 16 17 18 19 20 16 H 0.000000 17 H 1.762335 0.000000 18 H 4.388992 4.387064 0.000000 19 C 6.888048 7.210717 3.497102 0.000000 20 H 6.407495 6.937718 3.183572 1.089604 0.000000 21 H 7.891660 8.163363 4.196335 1.091620 1.769650 22 H 7.097383 7.498372 4.262435 1.102655 1.779258 23 H 5.025023 4.999793 3.067241 2.935017 3.291150 21 22 23 21 H 0.000000 22 H 1.778751 0.000000 23 H 3.904974 2.878753 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8958322 0.4588803 0.4444206 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5424031039 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000273 0.000005 0.000146 Rot= 1.000000 -0.000012 0.000009 -0.000025 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) = -479.905663498 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001893898 -0.001441859 0.001304752 2 6 0.002394850 0.002357698 -0.001301101 3 7 0.000729565 -0.001370391 -0.001810384 4 6 -0.001230746 0.000451047 0.001805701 5 1 0.000000421 0.000000809 0.000000080 6 1 -0.000000208 0.000000925 -0.000000756 7 1 -0.000000756 -0.000001175 0.000001028 8 6 0.000005039 0.000017162 0.000022022 9 8 0.000002438 -0.000010051 -0.000005938 10 8 -0.000013547 0.000001421 -0.000022802 11 6 0.000016007 -0.000010345 0.000016404 12 6 -0.000003285 0.000000333 -0.000004848 13 1 0.000000102 -0.000000040 -0.000000767 14 1 0.000000602 -0.000000068 0.000000277 15 1 0.000000457 0.000000549 0.000000331 16 1 -0.000003819 0.000000723 -0.000001860 17 1 -0.000002010 0.000000875 -0.000001922 18 1 -0.000001774 -0.000001359 0.000002541 19 6 0.000002469 0.000012338 -0.000012600 20 1 0.000000633 -0.000001955 0.000001035 21 1 0.000000168 -0.000001053 0.000001486 22 1 -0.000001006 -0.000001667 0.000003201 23 1 -0.000001704 -0.000003919 0.000004120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394850 RMS 0.000670543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728877 RMS 0.000401524 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 12 out of 31 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 1 2 3 4 5 6 DE= -9.15D-08 DEPred=-8.56D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.69D-03 DXMaxT set to 9.35D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00251 0.00383 0.00393 0.00481 0.00581 Eigenvalues --- 0.00767 0.01992 0.02148 0.02259 0.03107 Eigenvalues --- 0.05397 0.05622 0.05695 0.05821 0.07007 Eigenvalues --- 0.07345 0.07504 0.07569 0.07810 0.11163 Eigenvalues --- 0.11959 0.13559 0.13641 0.14330 0.15255 Eigenvalues --- 0.15985 0.16006 0.16083 0.16186 0.16414 Eigenvalues --- 0.16699 0.17575 0.18263 0.19191 0.20834 Eigenvalues --- 0.22145 0.22370 0.24730 0.26507 0.28243 Eigenvalues --- 0.30786 0.33506 0.33928 0.34208 0.34404 Eigenvalues --- 0.34500 0.34535 0.34566 0.34620 0.34647 Eigenvalues --- 0.34795 0.35086 0.35277 0.35536 0.36082 Eigenvalues --- 0.38315 0.38476 0.39453 0.47293 0.52158 Eigenvalues --- 0.58658 0.959651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.93894167D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.17501 -0.24448 0.06948 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013332 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51664 0.00001 0.00000 0.00001 0.00001 2.51665 R2 2.79151 -0.00000 0.00000 -0.00001 -0.00001 2.79150 R3 2.04555 -0.00000 0.00000 -0.00000 -0.00000 2.04555 R4 2.68063 0.00001 0.00003 0.00002 0.00004 2.68067 R5 2.06816 -0.00000 -0.00001 -0.00000 -0.00001 2.06815 R6 2.76062 -0.00000 0.00001 0.00001 0.00002 2.76064 R7 2.76832 -0.00001 0.00000 -0.00002 -0.00002 2.76830 R8 2.06229 0.00000 0.00000 -0.00000 0.00000 2.06229 R9 2.06023 0.00000 0.00000 0.00000 0.00000 2.06024 R10 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08548 R11 2.28712 -0.00001 -0.00000 -0.00001 -0.00002 2.28711 R12 2.55705 0.00002 0.00001 0.00003 0.00004 2.55709 R13 2.73252 -0.00001 -0.00002 -0.00003 -0.00005 2.73246 R14 2.85938 0.00000 0.00000 0.00001 0.00001 2.85940 R15 2.06254 0.00000 0.00000 0.00001 0.00001 2.06255 R16 2.06253 0.00000 0.00000 0.00000 0.00000 2.06254 R17 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R18 2.06262 0.00000 0.00000 0.00000 0.00000 2.06263 R19 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R20 2.05905 0.00000 0.00000 0.00000 0.00000 2.05906 R21 2.06286 0.00000 -0.00000 0.00001 0.00000 2.06287 R22 2.08372 0.00000 0.00000 0.00000 0.00001 2.08372 A1 2.11094 -0.00000 -0.00001 0.00001 0.00000 2.11094 A2 2.11200 -0.00000 0.00001 -0.00004 -0.00002 2.11197 A3 2.06025 0.00000 -0.00000 0.00003 0.00002 2.06027 A4 2.14708 0.00001 0.00001 -0.00006 -0.00005 2.14703 A5 2.07708 0.00005 -0.00001 0.00006 0.00005 2.07713 A6 2.05835 -0.00001 0.00000 -0.00000 0.00000 2.05835 A7 1.94663 0.00019 -0.00007 0.00001 -0.00006 1.94657 A8 1.96587 0.00020 -0.00003 -0.00001 -0.00004 1.96583 A9 1.96172 -0.00110 -0.00001 -0.00003 -0.00004 1.96167 A10 1.90411 0.00000 0.00001 0.00000 0.00001 1.90412 A11 1.91456 -0.00000 -0.00001 0.00001 0.00000 1.91456 A12 1.97089 -0.00000 0.00000 -0.00002 -0.00002 1.97087 A13 1.88929 -0.00000 -0.00001 0.00001 0.00000 1.88929 A14 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A15 1.89330 0.00000 0.00000 0.00000 0.00001 1.89331 A16 2.20120 0.00000 -0.00000 0.00002 0.00002 2.20122 A17 1.92921 0.00000 -0.00002 0.00002 0.00000 1.92922 A18 2.15274 -0.00001 0.00002 -0.00004 -0.00002 2.15272 A19 2.02493 0.00000 -0.00000 0.00001 0.00001 2.02494 A20 1.87983 0.00000 -0.00001 0.00004 0.00003 1.87986 A21 1.89519 0.00000 -0.00001 0.00005 0.00004 1.89523 A22 1.89518 -0.00000 0.00001 0.00000 0.00001 1.89519 A23 1.95657 -0.00000 0.00000 -0.00003 -0.00002 1.95654 A24 1.95628 -0.00000 0.00001 -0.00004 -0.00003 1.95625 A25 1.87926 0.00000 0.00000 -0.00002 -0.00002 1.87923 A26 1.91371 0.00000 -0.00002 0.00002 0.00001 1.91371 A27 1.93833 -0.00000 0.00000 -0.00001 -0.00000 1.93833 A28 1.93836 -0.00000 0.00001 -0.00002 -0.00001 1.93835 A29 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A30 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A31 1.89236 0.00000 -0.00000 -0.00000 -0.00000 1.89236 A32 1.91457 0.00000 0.00000 0.00001 0.00001 1.91459 A33 1.90148 0.00000 -0.00002 0.00002 0.00001 1.90148 A34 1.96927 0.00000 0.00001 0.00001 0.00002 1.96929 A35 1.89278 -0.00000 0.00000 -0.00002 -0.00002 1.89276 A36 1.89378 -0.00000 0.00000 -0.00001 -0.00001 1.89377 A37 1.89045 -0.00000 -0.00000 -0.00002 -0.00002 1.89043 D1 3.13744 -0.00071 -0.00007 0.00010 0.00003 3.13747 D2 -0.04481 0.00072 0.00002 0.00018 0.00019 -0.04462 D3 -0.00449 -0.00071 -0.00011 0.00015 0.00004 -0.00445 D4 3.09644 0.00072 -0.00003 0.00023 0.00020 3.09664 D5 -0.00744 -0.00000 -0.00002 -0.00006 -0.00008 -0.00752 D6 3.12617 0.00000 -0.00002 -0.00005 -0.00007 3.12609 D7 3.13449 -0.00000 0.00002 -0.00011 -0.00009 3.13440 D8 -0.01509 -0.00000 0.00002 -0.00010 -0.00008 -0.01518 D9 2.30383 0.00273 0.00000 0.00000 0.00000 2.30384 D10 -1.75456 0.00155 -0.00010 -0.00004 -0.00014 -1.75470 D11 -0.79751 0.00131 -0.00009 -0.00008 -0.00016 -0.79767 D12 1.42728 0.00013 -0.00018 -0.00012 -0.00030 1.42698 D13 -3.06214 -0.00024 -0.00002 0.00012 0.00010 -3.06204 D14 -0.99534 -0.00024 -0.00003 0.00014 0.00011 -0.99524 D15 1.11868 -0.00024 -0.00003 0.00013 0.00010 1.11878 D16 0.99402 0.00024 0.00008 0.00015 0.00023 0.99425 D17 3.06081 0.00024 0.00007 0.00017 0.00024 3.06106 D18 -1.10836 0.00024 0.00007 0.00017 0.00024 -1.10812 D19 0.97271 0.00025 0.00009 0.00012 0.00020 0.97291 D20 3.04218 0.00025 0.00008 0.00011 0.00019 3.04237 D21 -1.14083 0.00025 0.00007 0.00011 0.00018 -1.14065 D22 -3.09369 -0.00025 -0.00004 0.00009 0.00005 -3.09364 D23 -1.02422 -0.00025 -0.00005 0.00009 0.00004 -1.02418 D24 1.07595 -0.00025 -0.00005 0.00009 0.00003 1.07598 D25 -3.13275 -0.00000 0.00001 -0.00005 -0.00003 -3.13278 D26 0.00112 -0.00000 0.00001 -0.00004 -0.00003 0.00110 D27 -3.13850 -0.00000 0.00000 -0.00007 -0.00006 -3.13856 D28 -1.01607 -0.00000 -0.00001 -0.00005 -0.00005 -1.01612 D29 1.02261 0.00000 -0.00000 -0.00005 -0.00005 1.02256 D30 -3.14145 0.00000 -0.00000 0.00006 0.00006 -3.14140 D31 -1.05351 0.00000 -0.00001 0.00007 0.00006 -1.05345 D32 1.05383 0.00000 0.00000 0.00005 0.00005 1.05388 D33 1.05794 -0.00000 0.00002 -0.00001 0.00000 1.05795 D34 -3.13730 -0.00000 0.00001 -0.00000 0.00001 -3.13729 D35 -1.02996 -0.00000 0.00002 -0.00002 -0.00000 -1.02996 D36 -1.05785 0.00000 0.00001 0.00006 0.00007 -1.05778 D37 1.03009 0.00000 0.00001 0.00007 0.00008 1.03016 D38 3.13743 0.00000 0.00001 0.00005 0.00007 3.13750 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-8.844932D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3317 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4772 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4185 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4609 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4649 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0902 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2103 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3531 -DE/DX = 0.0 ! ! R13 R(10,11) 1.446 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0896 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0916 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.948 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.0085 -DE/DX = 0.0 ! ! A3 A(8,1,18) 118.0435 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0184 -DE/DX = 0.0 ! ! A5 A(1,2,23) 119.0078 -DE/DX = 0.0001 ! ! A6 A(3,2,23) 117.9345 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5335 -DE/DX = 0.0002 ! ! A8 A(2,3,19) 112.636 -DE/DX = 0.0002 ! ! A9 A(4,3,19) 112.3982 -DE/DX = -0.0011 ! ! A10 A(3,4,5) 109.0977 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.6961 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.9238 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.2483 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.284 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4783 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.1195 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5359 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.343 -DE/DX = 0.0 ! ! A19 A(8,10,11) 116.0202 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7063 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.5867 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.5857 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.103 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0866 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6734 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6474 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0581 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0598 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2827 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2802 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4245 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.6968 -DE/DX = 0.0 ! ! A33 A(3,19,21) 108.9465 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.8308 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.4483 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5055 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3146 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.7622 -DE/DX = -0.0007 ! ! D2 D(8,1,2,23) -2.5677 -DE/DX = 0.0007 ! ! D3 D(18,1,2,3) -0.2572 -DE/DX = -0.0007 ! ! D4 D(18,1,2,23) 177.4129 -DE/DX = 0.0007 ! ! D5 D(2,1,8,9) -0.426 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.1163 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.5928 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -0.8649 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 132.0 -DE/DX = 0.0027 ! ! D10 D(1,2,3,19) -100.5289 -DE/DX = 0.0016 ! ! D11 D(23,2,3,4) -45.6937 -DE/DX = 0.0013 ! ! D12 D(23,2,3,19) 81.7774 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -175.4475 -DE/DX = -0.0002 ! ! D14 D(2,3,4,6) -57.0289 -DE/DX = -0.0002 ! ! D15 D(2,3,4,7) 64.0954 -DE/DX = -0.0002 ! ! D16 D(19,3,4,5) 56.953 -DE/DX = 0.0002 ! ! D17 D(19,3,4,6) 175.3716 -DE/DX = 0.0002 ! ! D18 D(19,3,4,7) -63.5041 -DE/DX = 0.0002 ! ! D19 D(2,3,19,20) 55.7321 -DE/DX = 0.0002 ! ! D20 D(2,3,19,21) 174.304 -DE/DX = 0.0002 ! ! D21 D(2,3,19,22) -65.3649 -DE/DX = 0.0002 ! ! D22 D(4,3,19,20) -177.2555 -DE/DX = -0.0002 ! ! D23 D(4,3,19,21) -58.6837 -DE/DX = -0.0002 ! ! D24 D(4,3,19,22) 61.6474 -DE/DX = -0.0002 ! ! D25 D(1,8,10,11) -179.4931 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.0644 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.8226 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.2163 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.5913 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9919 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3618 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3801 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.6158 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.7541 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.0122 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.6105 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0196 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04958752 RMS(Int)= 0.01541632 Iteration 2 RMS(Cart)= 0.00275682 RMS(Int)= 0.01537754 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.01537754 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.01537754 Iteration 1 RMS(Cart)= 0.02699245 RMS(Int)= 0.00802643 Iteration 2 RMS(Cart)= 0.01406193 RMS(Int)= 0.00896786 Iteration 3 RMS(Cart)= 0.00731977 RMS(Int)= 0.01007596 Iteration 4 RMS(Cart)= 0.00380814 RMS(Int)= 0.01076926 Iteration 5 RMS(Cart)= 0.00198057 RMS(Int)= 0.01115505 Iteration 6 RMS(Cart)= 0.00102989 RMS(Int)= 0.01136170 Iteration 7 RMS(Cart)= 0.00053549 RMS(Int)= 0.01147068 Iteration 8 RMS(Cart)= 0.00027842 RMS(Int)= 0.01152775 Iteration 9 RMS(Cart)= 0.00014475 RMS(Int)= 0.01155753 Iteration 10 RMS(Cart)= 0.00007526 RMS(Int)= 0.01157303 Iteration 11 RMS(Cart)= 0.00003913 RMS(Int)= 0.01158111 Iteration 12 RMS(Cart)= 0.00002034 RMS(Int)= 0.01158530 Iteration 13 RMS(Cart)= 0.00001058 RMS(Int)= 0.01158749 Iteration 14 RMS(Cart)= 0.00000550 RMS(Int)= 0.01158862 Iteration 15 RMS(Cart)= 0.00000286 RMS(Int)= 0.01158921 Iteration 16 RMS(Cart)= 0.00000149 RMS(Int)= 0.01158952 Iteration 17 RMS(Cart)= 0.00000077 RMS(Int)= 0.01158968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089929 -0.144207 -0.119544 2 6 0 0.524398 0.426841 1.002529 3 7 0 1.485691 -0.176204 1.853905 4 6 0 2.389668 0.804116 2.453308 5 1 0 3.142543 0.280770 3.045389 6 1 0 2.900614 1.362061 1.667169 7 1 0 1.870105 1.522312 3.111538 8 6 0 -0.966442 0.489594 -0.934711 9 8 0 -1.529095 1.532380 -0.687653 10 8 0 -1.230860 -0.256508 -2.032365 11 6 0 -2.243960 0.263203 -2.923619 12 6 0 -2.389907 -0.710897 -4.072501 13 1 0 -3.150156 -0.347633 -4.767722 14 1 0 -1.450341 -0.817866 -4.617839 15 1 0 -2.695541 -1.696037 -3.715128 16 1 0 -3.173533 0.379848 -2.363417 17 1 0 -1.934503 1.253727 -3.262142 18 1 0 0.500337 -1.085859 -0.461295 19 6 0 0.892074 -0.954066 2.944276 20 1 0 0.232084 -1.717787 2.533621 21 1 0 1.689615 -1.449675 3.501067 22 1 0 0.313139 -0.332539 3.647548 23 1 0 0.078885 1.374425 1.320894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331881 0.000000 3 N 2.417370 1.418658 0.000000 4 C 3.578783 2.392975 1.462014 0.000000 5 H 4.417675 3.324047 2.091319 1.091454 0.000000 6 H 3.655289 2.638708 2.098365 1.091047 1.768391 7 H 4.047987 2.731099 2.148109 1.104091 1.779016 8 C 1.477200 2.445289 3.772615 4.779233 5.724382 9 O 2.398943 2.880237 4.297408 5.074713 6.109528 10 O 2.327226 3.571902 4.742278 5.861264 6.723013 11 C 3.670948 4.806789 6.076851 7.118598 8.040135 12 C 4.700702 5.961842 7.101299 8.229568 9.069496 13 H 5.669664 6.884617 8.084950 9.173846 10.051748 14 H 4.802178 6.085839 7.135509 8.208388 9.001480 15 H 4.805751 6.093513 7.127883 8.376140 9.148528 16 H 3.994969 5.000650 6.308991 7.370892 8.316117 17 H 3.991048 4.991729 6.317940 7.181015 8.155243 18 H 1.082560 2.105141 2.675546 3.954300 4.598451 19 C 3.268991 2.410907 1.465046 2.361153 2.568979 20 H 3.087985 2.651249 2.100005 3.319882 3.567479 21 H 4.167981 3.334927 2.091998 2.582140 2.305012 22 H 3.778396 2.759967 2.148598 2.651446 2.957071 23 H 2.093137 1.094419 2.160475 2.635779 3.681842 6 7 8 9 10 6 H 0.000000 7 H 1.781525 0.000000 8 C 4.741845 5.048231 0.000000 9 O 5.019613 5.097893 1.210380 0.000000 10 O 5.777144 6.264178 1.353304 2.257723 0.000000 11 C 6.982081 7.411748 2.374671 2.668592 1.445961 12 C 8.076545 8.645539 3.648721 4.150962 2.389982 13 H 8.996816 9.527983 4.490160 4.775903 3.342780 14 H 7.948850 8.731842 3.938153 4.579981 2.654802 15 H 8.344940 8.820786 3.936685 4.576994 2.655038 16 H 7.355652 7.531178 2.631444 2.615472 2.070874 17 H 6.905664 7.427717 2.634004 2.621068 2.070815 18 H 4.035343 4.630761 2.204000 3.320393 2.480550 19 C 3.321096 2.667765 4.537045 5.023484 5.455309 20 H 4.166204 3.676322 4.282327 4.903259 5.012362 21 H 3.568691 3.002834 5.521914 6.066146 6.369592 22 H 3.672682 2.480306 4.828077 5.066135 5.886521 23 H 2.842923 2.537074 2.638823 2.577753 3.952179 11 12 13 14 15 11 C 0.000000 12 C 1.513309 0.000000 13 H 2.143602 1.092370 0.000000 14 H 2.160769 1.091613 1.770015 0.000000 15 H 2.160795 1.091617 1.769979 1.771043 0.000000 16 H 1.091576 2.173652 2.512062 3.079988 2.522874 17 H 1.091558 2.173436 2.511760 2.522662 3.079851 18 H 3.926089 4.640573 5.693540 4.599329 4.601454 19 C 6.763775 7.750206 8.728248 7.917768 7.600603 20 H 6.311623 7.178406 8.162505 7.401608 6.900603 21 H 7.725513 8.634074 9.644209 8.727838 8.447707 22 H 7.076292 8.188332 9.100078 8.465343 8.069714 23 H 4.964505 6.287465 7.103762 6.512543 6.518181 16 17 18 19 20 16 H 0.000000 17 H 1.762545 0.000000 18 H 4.389041 4.387124 0.000000 19 C 6.817631 7.168230 3.430560 0.000000 20 H 6.322917 6.864027 3.072591 1.089722 0.000000 21 H 7.835147 8.135331 4.152958 1.091657 1.769812 22 H 6.985419 7.437201 4.181522 1.102748 1.779415 23 H 5.014135 5.007247 3.067053 2.952714 3.325049 21 22 23 21 H 0.000000 22 H 1.778801 0.000000 23 H 3.914479 2.895155 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9893936 0.4592309 0.4406916 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6950534121 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 9.62D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.033506 0.016599 -0.032077 Rot= 0.999977 0.004110 -0.001176 0.005342 Ang= 0.78 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) = -479.905544769 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771602 -0.000952520 -0.000309829 2 6 -0.002848741 -0.002528402 0.005135480 3 7 0.003626063 0.004022152 0.006745220 4 6 0.002928073 0.005641608 -0.005412795 5 1 -0.000233085 0.000244196 -0.000617779 6 1 0.000403626 0.000533034 0.000719121 7 1 -0.000088366 -0.000733322 -0.000578474 8 6 0.000917184 -0.000084196 0.000130419 9 8 -0.000121823 0.000051500 0.000080748 10 8 -0.000052563 0.000010480 0.000011684 11 6 -0.000022136 -0.000009524 0.000042828 12 6 0.000038959 -0.000000475 0.000046296 13 1 0.000001463 0.000004470 0.000004062 14 1 -0.000062809 0.000006910 0.000051031 15 1 0.000026047 0.000060667 -0.000017757 16 1 0.000042737 -0.000001677 -0.000061360 17 1 -0.000026363 -0.000073322 0.000012604 18 1 0.000126326 0.000183190 -0.000294795 19 6 -0.006609802 -0.007559629 -0.003553276 20 1 -0.000479492 -0.000496515 0.000820608 21 1 -0.000211905 0.000114757 -0.000511073 22 1 0.000372024 0.000211783 -0.000679986 23 1 0.003046183 0.001354834 -0.001762976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007559629 RMS 0.002154209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012626387 RMS 0.001925793 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00383 0.00393 0.00480 0.00581 Eigenvalues --- 0.00754 0.01993 0.02147 0.02270 0.03106 Eigenvalues --- 0.05397 0.05622 0.05695 0.05821 0.07009 Eigenvalues --- 0.07345 0.07503 0.07567 0.07809 0.11161 Eigenvalues --- 0.11960 0.13531 0.13635 0.14206 0.15201 Eigenvalues --- 0.15983 0.16003 0.16079 0.16153 0.16313 Eigenvalues --- 0.16657 0.17556 0.18264 0.19199 0.20830 Eigenvalues --- 0.22142 0.22370 0.24726 0.26506 0.28242 Eigenvalues --- 0.30785 0.33500 0.33927 0.34206 0.34404 Eigenvalues --- 0.34500 0.34535 0.34566 0.34620 0.34647 Eigenvalues --- 0.34790 0.35086 0.35276 0.35535 0.36082 Eigenvalues --- 0.38296 0.38493 0.39466 0.47286 0.52153 Eigenvalues --- 0.58653 0.959601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.78402595D-03 EMin= 2.51148474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07546319 RMS(Int)= 0.00832805 Iteration 2 RMS(Cart)= 0.01861145 RMS(Int)= 0.00100691 Iteration 3 RMS(Cart)= 0.00020749 RMS(Int)= 0.00099599 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00099599 Iteration 1 RMS(Cart)= 0.00030967 RMS(Int)= 0.00009368 Iteration 2 RMS(Cart)= 0.00016352 RMS(Int)= 0.00010470 Iteration 3 RMS(Cart)= 0.00008634 RMS(Int)= 0.00011782 Iteration 4 RMS(Cart)= 0.00004559 RMS(Int)= 0.00012615 Iteration 5 RMS(Cart)= 0.00002407 RMS(Int)= 0.00013086 Iteration 6 RMS(Cart)= 0.00001271 RMS(Int)= 0.00013343 Iteration 7 RMS(Cart)= 0.00000671 RMS(Int)= 0.00013480 Iteration 8 RMS(Cart)= 0.00000354 RMS(Int)= 0.00013553 Iteration 9 RMS(Cart)= 0.00000187 RMS(Int)= 0.00013592 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00013612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51689 0.00057 0.00000 0.00640 0.00640 2.52329 R2 2.79150 -0.00071 0.00000 -0.00726 -0.00726 2.78425 R3 2.04574 -0.00002 0.00000 -0.00028 -0.00028 2.04546 R4 2.68087 -0.00288 0.00000 -0.01565 -0.01565 2.66522 R5 2.06815 -0.00058 0.00000 -0.00318 -0.00318 2.06497 R6 2.76281 0.00326 0.00000 -0.01127 -0.01127 2.75154 R7 2.76854 0.00399 0.00000 -0.00133 -0.00133 2.76721 R8 2.06255 -0.00061 0.00000 -0.00071 -0.00071 2.06184 R9 2.06178 -0.00006 0.00000 -0.00161 -0.00161 2.06017 R10 2.08643 -0.00078 0.00000 -0.00103 -0.00103 2.08540 R11 2.28729 0.00012 0.00000 0.00092 0.00092 2.28820 R12 2.55737 -0.00006 0.00000 0.00370 0.00370 2.56108 R13 2.73247 -0.00005 0.00000 -0.00243 -0.00243 2.73004 R14 2.85974 -0.00011 0.00000 0.00034 0.00034 2.86008 R15 2.06278 -0.00007 0.00000 0.00006 0.00006 2.06284 R16 2.06274 -0.00008 0.00000 0.00001 0.00001 2.06275 R17 2.06428 -0.00000 0.00000 0.00015 0.00015 2.06443 R18 2.06285 -0.00008 0.00000 -0.00019 -0.00019 2.06266 R19 2.06286 -0.00007 0.00000 -0.00026 -0.00026 2.06260 R20 2.05928 0.00033 0.00000 -0.00172 -0.00172 2.05756 R21 2.06293 -0.00047 0.00000 -0.00003 -0.00003 2.06291 R22 2.08389 -0.00051 0.00000 -0.00189 -0.00189 2.08200 A1 2.11090 -0.00041 0.00000 -0.00400 -0.00400 2.10690 A2 2.11208 0.00037 0.00000 0.00364 0.00364 2.11572 A3 2.06021 0.00004 0.00000 0.00035 0.00035 2.06057 A4 2.14644 -0.00037 0.00000 0.01118 0.00841 2.15485 A5 2.07546 0.00048 0.00000 -0.00138 -0.00418 2.07127 A6 2.05931 -0.00002 0.00000 -0.00169 -0.00443 2.05487 A7 1.96058 -0.00525 0.00000 0.00482 -0.00073 1.95985 A8 1.97990 -0.00546 0.00000 0.02468 0.02024 2.00014 A9 1.87697 0.01263 0.00000 0.10883 0.10707 1.98403 A10 1.90434 -0.00013 0.00000 0.00173 0.00173 1.90607 A11 1.91458 0.00160 0.00000 0.00241 0.00241 1.91699 A12 1.97102 -0.00104 0.00000 0.00231 0.00231 1.97333 A13 1.88919 -0.00054 0.00000 -0.00391 -0.00391 1.88528 A14 1.88925 0.00038 0.00000 -0.00084 -0.00084 1.88841 A15 1.89367 -0.00028 0.00000 -0.00205 -0.00205 1.89162 A16 2.20116 -0.00003 0.00000 0.00170 0.00170 2.20285 A17 1.92918 0.00006 0.00000 0.00137 0.00136 1.93055 A18 2.15281 -0.00002 0.00000 -0.00311 -0.00312 2.14970 A19 2.02492 -0.00005 0.00000 0.00011 0.00011 2.02503 A20 1.87985 -0.00002 0.00000 0.00115 0.00115 1.88100 A21 1.89519 0.00003 0.00000 0.00235 0.00235 1.89755 A22 1.89513 0.00001 0.00000 0.00099 0.00099 1.89612 A23 1.95657 -0.00002 0.00000 -0.00102 -0.00103 1.95554 A24 1.95628 -0.00000 0.00000 -0.00219 -0.00219 1.95409 A25 1.87928 0.00000 0.00000 -0.00106 -0.00106 1.87822 A26 1.91371 -0.00000 0.00000 0.00102 0.00102 1.91473 A27 1.93835 -0.00001 0.00000 -0.00050 -0.00050 1.93785 A28 1.93838 -0.00000 0.00000 -0.00053 -0.00053 1.93785 A29 1.88985 0.00001 0.00000 0.00015 0.00015 1.89000 A30 1.88979 0.00001 0.00000 0.00014 0.00014 1.88993 A31 1.89241 0.00000 0.00000 -0.00026 -0.00027 1.89215 A32 1.91457 0.00175 0.00000 0.00140 0.00140 1.91597 A33 1.90142 -0.00038 0.00000 0.00200 0.00200 1.90342 A34 1.96938 -0.00118 0.00000 -0.00509 -0.00509 1.96429 A35 1.89284 -0.00042 0.00000 0.00077 0.00077 1.89360 A36 1.89375 -0.00026 0.00000 0.00031 0.00031 1.89406 A37 1.89036 0.00049 0.00000 0.00078 0.00078 1.89114 D1 3.08273 0.00102 0.00000 0.05617 0.05646 3.13919 D2 0.01011 -0.00072 0.00000 -0.08488 -0.08518 -0.07506 D3 -0.05919 0.00072 0.00000 0.05634 0.05664 -0.00255 D4 -3.13181 -0.00101 0.00000 -0.08470 -0.08500 3.06638 D5 -0.00752 -0.00021 0.00000 -0.00418 -0.00417 -0.01169 D6 3.12609 -0.00005 0.00000 -0.01021 -0.01021 3.11588 D7 3.13440 0.00007 0.00000 -0.00435 -0.00435 3.13005 D8 -0.01518 0.00023 0.00000 -0.01038 -0.01039 -0.02556 D9 2.51327 -0.00352 0.00000 0.00000 0.00000 2.51328 D10 -1.63666 0.00506 0.00000 0.16699 0.16506 -1.47159 D11 -0.69669 -0.00178 0.00000 0.13982 0.14040 -0.55629 D12 1.43657 0.00680 0.00000 0.30681 0.30546 1.74203 D13 -3.08040 -0.00070 0.00000 0.06300 0.06373 -3.01667 D14 -1.01358 -0.00049 0.00000 0.06070 0.06143 -0.95215 D15 1.10101 -0.00042 0.00000 0.06136 0.06209 1.16309 D16 1.01218 0.00063 0.00000 -0.05130 -0.05202 0.96016 D17 3.07900 0.00084 0.00000 -0.05360 -0.05432 3.02468 D18 -1.08960 0.00091 0.00000 -0.05294 -0.05367 -1.14326 D19 0.99173 0.00038 0.00000 -0.07643 -0.07793 0.91380 D20 3.06123 0.00067 0.00000 -0.07348 -0.07498 2.98625 D21 -1.12186 0.00027 0.00000 -0.07439 -0.07590 -1.19776 D22 -3.11242 -0.00068 0.00000 0.02819 0.02969 -3.08273 D23 -1.04292 -0.00039 0.00000 0.03114 0.03265 -1.01027 D24 1.05718 -0.00079 0.00000 0.03022 0.03173 1.08890 D25 -3.13278 -0.00011 0.00000 0.00665 0.00664 -3.12614 D26 0.00110 0.00004 0.00000 0.00084 0.00084 0.00194 D27 -3.13856 0.00000 0.00000 0.00165 0.00165 -3.13692 D28 -1.01612 -0.00001 0.00000 0.00246 0.00246 -1.01366 D29 1.02257 0.00002 0.00000 0.00303 0.00303 1.02559 D30 -3.14140 0.00001 0.00000 0.00145 0.00145 -3.13995 D31 -1.05349 0.00001 0.00000 0.00198 0.00198 -1.05151 D32 1.05394 0.00000 0.00000 0.00095 0.00095 1.05489 D33 1.05799 -0.00001 0.00000 -0.00158 -0.00158 1.05640 D34 -3.13729 -0.00001 0.00000 -0.00105 -0.00105 -3.13834 D35 -1.02986 -0.00001 0.00000 -0.00208 -0.00208 -1.03194 D36 -1.05784 0.00000 0.00000 0.00210 0.00210 -1.05574 D37 1.03006 0.00001 0.00000 0.00263 0.00263 1.03269 D38 3.13750 -0.00000 0.00000 0.00160 0.00160 3.13910 Item Value Threshold Converged? Maximum Force 0.011203 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.352262 0.001800 NO RMS Displacement 0.092678 0.001200 NO Predicted change in Energy=-2.290398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042549 -0.148948 -0.064093 2 6 0 0.495043 0.452571 1.038794 3 7 0 1.452025 -0.121831 1.901003 4 6 0 2.361428 0.870556 2.456199 5 1 0 3.152934 0.362538 3.009267 6 1 0 2.825044 1.439483 1.650030 7 1 0 1.863100 1.578895 3.140114 8 6 0 -0.961234 0.506276 -0.920769 9 8 0 -1.467334 1.589559 -0.729579 10 8 0 -1.248966 -0.267217 -1.995783 11 6 0 -2.210032 0.275302 -2.928043 12 6 0 -2.394721 -0.733798 -4.040813 13 1 0 -3.116669 -0.353286 -4.767071 14 1 0 -1.453012 -0.921241 -4.559900 15 1 0 -2.768406 -1.682451 -3.651271 16 1 0 -3.142069 0.472809 -2.395218 17 1 0 -1.834012 1.229838 -3.300837 18 1 0 0.399683 -1.128217 -0.355809 19 6 0 0.899593 -1.037852 2.901017 20 1 0 0.278603 -1.786481 2.411689 21 1 0 1.720224 -1.547338 3.409616 22 1 0 0.290744 -0.518948 3.658570 23 1 0 0.160234 1.469780 1.256193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335266 0.000000 3 N 2.418462 1.410374 0.000000 4 C 3.573299 2.380576 1.456053 0.000000 5 H 4.402460 3.309873 2.087093 1.091077 0.000000 6 H 3.633678 2.603173 2.094247 1.090196 1.764893 7 H 4.070232 2.748769 2.144027 1.103546 1.777728 8 C 1.473360 2.442030 3.765730 4.751494 5.691416 9 O 2.396878 2.875901 4.286195 5.032451 6.068890 10 O 2.326677 3.573278 4.743567 5.843767 6.695061 11 C 3.668286 4.804649 6.073554 7.088204 8.001292 12 C 4.700706 5.963272 7.104726 8.210120 9.037813 13 H 5.669252 6.884906 8.086392 9.147840 10.014577 14 H 4.800564 6.085035 7.128924 8.184506 8.952939 15 H 4.808424 6.099600 7.146699 8.374619 9.143687 16 H 3.995312 5.002142 6.317975 7.347308 8.297450 17 H 3.987360 4.986084 6.299538 7.132620 8.089453 18 H 1.082410 2.110190 2.685784 3.968744 4.596355 19 C 3.211939 2.419276 1.464344 2.444759 2.655251 20 H 2.977706 2.635345 2.099709 3.376386 3.638291 21 H 4.103260 3.334892 2.092825 2.677005 2.420860 22 H 3.749230 2.801574 2.143669 2.768419 3.064432 23 H 2.092197 1.092737 2.148890 2.577661 3.640811 6 7 8 9 10 6 H 0.000000 7 H 1.779079 0.000000 8 C 4.670737 5.061437 0.000000 9 O 4.910150 5.105529 1.210864 0.000000 10 O 5.727333 6.282557 1.355263 2.258002 0.000000 11 C 6.904061 7.423765 2.375289 2.666855 1.444674 12 C 8.022144 8.662754 3.650664 4.149977 2.390105 13 H 8.927327 9.542274 4.492081 4.774547 3.343017 14 H 7.901773 8.748571 3.939915 4.579921 2.654068 15 H 8.314863 8.843650 3.938533 4.575491 2.655603 16 H 7.273577 7.544206 2.632710 2.612704 2.071479 17 H 6.801605 7.434805 2.636287 2.622064 2.070414 18 H 4.061878 4.657416 2.200646 3.318397 2.479694 19 C 3.377798 2.798728 4.522505 5.068220 5.402669 20 H 4.179872 3.790381 4.230745 4.930872 4.905858 21 H 3.638389 3.141079 5.491792 6.093733 6.298662 22 H 3.780524 2.672460 4.856838 5.176146 5.865645 23 H 2.693926 2.541813 2.631576 2.570334 3.946942 11 12 13 14 15 11 C 0.000000 12 C 1.513489 0.000000 13 H 2.144560 1.092451 0.000000 14 H 2.160498 1.091514 1.770098 0.000000 15 H 2.160471 1.091478 1.770022 1.770680 0.000000 16 H 1.091607 2.173112 2.511726 3.079308 2.522388 17 H 1.091561 2.172056 2.510245 2.521416 3.078526 18 H 3.923884 4.641499 5.694250 4.598880 4.604784 19 C 6.735880 7.689860 8.683235 7.823913 7.536723 20 H 6.241554 7.063256 8.069481 7.235343 6.786352 21 H 7.676904 8.550059 9.574942 8.600849 8.367926 22 H 7.090007 8.157106 9.090068 8.411051 8.009115 23 H 4.955076 6.280273 7.095166 6.492032 6.526615 16 17 18 19 20 16 H 0.000000 17 H 1.761889 0.000000 18 H 4.389360 4.384405 0.000000 19 C 6.831342 7.146887 3.296208 0.000000 20 H 6.317574 6.796637 2.847283 1.088814 0.000000 21 H 7.837026 8.085510 4.012221 1.091643 1.769553 22 H 7.029661 7.483728 4.061812 1.101746 1.778061 23 H 5.023143 4.980072 3.066835 3.088740 3.457227 21 22 23 21 H 0.000000 22 H 1.778476 0.000000 23 H 4.021666 3.121456 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8831835 0.4646105 0.4412511 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.8508682308 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.99D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.007393 0.016376 0.019673 Rot= 0.999993 0.002487 0.001285 0.002511 Ang= 0.43 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 Symmetry not 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) = -479.907655050 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004529516 -0.001740183 0.001674003 2 6 0.005828315 0.001009153 -0.002681977 3 7 -0.002749483 0.001557631 -0.002593859 4 6 -0.000585223 0.001001239 0.004132374 5 1 0.000148971 0.000004708 0.000106460 6 1 -0.000126811 -0.000235184 -0.000082309 7 1 0.000064101 -0.000334502 -0.000046047 8 6 0.000728231 -0.000845213 -0.000048183 9 8 -0.000338887 0.000671273 0.000200260 10 8 -0.000017322 -0.000203616 0.000039685 11 6 -0.000119379 0.000320733 -0.000281971 12 6 0.000104092 -0.000067724 0.000173437 13 1 0.000027025 0.000031967 0.000073620 14 1 0.000001134 -0.000017911 -0.000029312 15 1 -0.000023856 -0.000076988 -0.000026524 16 1 0.000082597 -0.000061717 0.000093298 17 1 0.000001952 0.000035927 0.000055446 18 1 -0.000205296 -0.000075648 -0.000161937 19 6 0.001194744 -0.000558813 -0.000272325 20 1 0.000023107 -0.000046538 0.000058385 21 1 -0.000116728 -0.000200668 -0.000064326 22 1 0.000138516 -0.000049333 -0.000095122 23 1 0.000469717 -0.000118592 -0.000223078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828315 RMS 0.001253040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004877053 RMS 0.000833386 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-03 DEPred=-2.29D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 1.5730D+00 1.3902D+00 Trust test= 9.21D-01 RLast= 4.63D-01 DXMaxT set to 1.39D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00379 0.00392 0.00480 0.00581 Eigenvalues --- 0.00721 0.01989 0.02156 0.02362 0.03117 Eigenvalues --- 0.05388 0.05635 0.05704 0.05816 0.07013 Eigenvalues --- 0.07346 0.07508 0.07547 0.07797 0.11150 Eigenvalues --- 0.11929 0.13542 0.13640 0.14456 0.15289 Eigenvalues --- 0.15996 0.16016 0.16161 0.16197 0.16586 Eigenvalues --- 0.16763 0.17568 0.18246 0.19258 0.21461 Eigenvalues --- 0.22362 0.23124 0.24762 0.26490 0.28246 Eigenvalues --- 0.30781 0.33445 0.33933 0.34215 0.34394 Eigenvalues --- 0.34502 0.34535 0.34566 0.34620 0.34649 Eigenvalues --- 0.34790 0.35084 0.35288 0.35550 0.36082 Eigenvalues --- 0.38202 0.38689 0.39058 0.47131 0.52150 Eigenvalues --- 0.58720 0.959981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.21789338D-04 EMin= 2.51145279D-03 Quartic linear search produced a step of 0.24759. Iteration 1 RMS(Cart)= 0.06117553 RMS(Int)= 0.00223478 Iteration 2 RMS(Cart)= 0.00309608 RMS(Int)= 0.00080418 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00080417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080417 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000318 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000341 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52329 0.00091 0.00158 0.00501 0.00660 2.52988 R2 2.78425 -0.00054 -0.00180 -0.00364 -0.00544 2.77881 R3 2.04546 0.00004 -0.00007 0.00009 0.00002 2.04548 R4 2.66522 -0.00113 -0.00388 -0.01234 -0.01622 2.64900 R5 2.06497 -0.00030 -0.00079 -0.00087 -0.00165 2.06332 R6 2.75154 0.00155 -0.00279 -0.00397 -0.00676 2.74478 R7 2.76721 -0.00019 -0.00033 -0.00970 -0.01003 2.75718 R8 2.06184 0.00016 -0.00018 0.00097 0.00079 2.06263 R9 2.06017 -0.00012 -0.00040 -0.00025 -0.00064 2.05953 R10 2.08540 -0.00027 -0.00025 0.00033 0.00008 2.08548 R11 2.28820 0.00077 0.00023 0.00050 0.00072 2.28892 R12 2.56108 -0.00007 0.00092 0.00387 0.00478 2.56586 R13 2.73004 -0.00003 -0.00060 -0.00370 -0.00430 2.72574 R14 2.86008 -0.00007 0.00008 0.00090 0.00098 2.86106 R15 2.06284 -0.00004 0.00001 0.00036 0.00037 2.06321 R16 2.06275 0.00001 0.00000 0.00051 0.00051 2.06326 R17 2.06443 -0.00006 0.00004 -0.00027 -0.00023 2.06420 R18 2.06266 0.00002 -0.00005 0.00016 0.00012 2.06278 R19 2.06260 0.00007 -0.00007 0.00036 0.00029 2.06289 R20 2.05756 -0.00001 -0.00043 -0.00026 -0.00069 2.05687 R21 2.06291 -0.00002 -0.00001 0.00007 0.00007 2.06297 R22 2.08200 -0.00016 -0.00047 0.00020 -0.00027 2.08173 A1 2.10690 -0.00017 -0.00099 -0.00140 -0.00239 2.10451 A2 2.11572 0.00034 0.00090 0.00296 0.00386 2.11958 A3 2.06057 -0.00017 0.00009 -0.00156 -0.00148 2.05909 A4 2.15485 0.00147 0.00208 0.00783 0.00879 2.16364 A5 2.07127 -0.00046 -0.00104 -0.00834 -0.01050 2.06077 A6 2.05487 -0.00087 -0.00110 -0.00083 -0.00307 2.05180 A7 1.95985 0.00155 -0.00018 0.03048 0.02545 1.98530 A8 2.00014 0.00091 0.00501 0.04056 0.04153 2.04167 A9 1.98403 -0.00282 0.02651 0.00753 0.03018 2.01422 A10 1.90607 0.00018 0.00043 0.00190 0.00232 1.90839 A11 1.91699 -0.00033 0.00060 -0.00299 -0.00240 1.91459 A12 1.97333 -0.00011 0.00057 0.00300 0.00357 1.97690 A13 1.88528 0.00006 -0.00097 -0.00091 -0.00188 1.88340 A14 1.88841 -0.00005 -0.00021 -0.00216 -0.00237 1.88604 A15 1.89162 0.00027 -0.00051 0.00101 0.00050 1.89212 A16 2.20285 -0.00006 0.00042 0.00246 0.00288 2.20573 A17 1.93055 -0.00000 0.00034 0.00032 0.00066 1.93120 A18 2.14970 0.00006 -0.00077 -0.00280 -0.00358 2.14612 A19 2.02503 -0.00018 0.00003 -0.00016 -0.00013 2.02490 A20 1.88100 -0.00023 0.00028 -0.00018 0.00010 1.88110 A21 1.89755 -0.00003 0.00058 -0.00032 0.00026 1.89780 A22 1.89612 0.00008 0.00024 0.00272 0.00297 1.89908 A23 1.95554 0.00009 -0.00025 -0.00136 -0.00162 1.95392 A24 1.95409 0.00013 -0.00054 0.00018 -0.00036 1.95373 A25 1.87822 -0.00004 -0.00026 -0.00091 -0.00117 1.87705 A26 1.91473 -0.00012 0.00025 -0.00081 -0.00056 1.91417 A27 1.93785 0.00005 -0.00012 0.00011 -0.00001 1.93784 A28 1.93785 0.00009 -0.00013 0.00088 0.00075 1.93860 A29 1.89000 0.00002 0.00004 0.00008 0.00012 1.89012 A30 1.88993 0.00001 0.00003 0.00004 0.00008 1.89001 A31 1.89215 -0.00005 -0.00007 -0.00032 -0.00039 1.89176 A32 1.91597 0.00005 0.00035 0.00019 0.00054 1.91651 A33 1.90342 0.00019 0.00050 0.00230 0.00279 1.90621 A34 1.96429 -0.00006 -0.00126 0.00469 0.00342 1.96771 A35 1.89360 -0.00018 0.00019 -0.00415 -0.00397 1.88964 A36 1.89406 0.00000 0.00008 -0.00185 -0.00177 1.89229 A37 1.89114 -0.00001 0.00019 -0.00154 -0.00136 1.88978 D1 3.13919 -0.00111 0.01398 0.01137 0.02525 -3.11874 D2 -0.07506 0.00126 -0.02109 -0.01099 -0.03198 -0.10705 D3 -0.00255 -0.00111 0.01402 0.01738 0.03131 0.02876 D4 3.06638 0.00126 -0.02104 -0.00498 -0.02593 3.04045 D5 -0.01169 -0.00004 -0.00103 -0.00954 -0.01057 -0.02226 D6 3.11588 0.00002 -0.00253 -0.01109 -0.01363 3.10225 D7 3.13005 -0.00004 -0.00108 -0.01536 -0.01642 3.11362 D8 -0.02556 0.00002 -0.00257 -0.01691 -0.01948 -0.04505 D9 2.51328 0.00488 0.00000 0.00000 -0.00000 2.51327 D10 -1.47159 0.00316 0.04087 0.07960 0.12047 -1.35112 D11 -0.55629 0.00251 0.03476 0.02246 0.05725 -0.49903 D12 1.74203 0.00079 0.07563 0.10206 0.17773 1.91976 D13 -3.01667 0.00011 0.01578 0.06465 0.08061 -2.93605 D14 -0.95215 0.00009 0.01521 0.06291 0.07830 -0.87386 D15 1.16309 0.00012 0.01537 0.06410 0.07965 1.24274 D16 0.96016 -0.00003 -0.01288 -0.03054 -0.04359 0.91657 D17 3.02468 -0.00005 -0.01345 -0.03228 -0.04591 2.97877 D18 -1.14326 -0.00002 -0.01329 -0.03109 -0.04456 -1.18782 D19 0.91380 -0.00024 -0.01930 -0.08334 -0.10345 0.81035 D20 2.98625 -0.00032 -0.01856 -0.08690 -0.10628 2.87997 D21 -1.19776 -0.00024 -0.01879 -0.08426 -0.10386 -1.30162 D22 -3.08273 0.00016 0.00735 0.00871 0.01688 -3.06585 D23 -1.01027 0.00008 0.00808 0.00516 0.01405 -0.99623 D24 1.08890 0.00016 0.00786 0.00780 0.01646 1.10537 D25 -3.12614 -0.00003 0.00164 0.00363 0.00527 -3.12087 D26 0.00194 0.00003 0.00021 0.00218 0.00239 0.00434 D27 -3.13692 0.00005 0.00041 0.00040 0.00081 -3.13611 D28 -1.01366 -0.00000 0.00061 -0.00154 -0.00093 -1.01459 D29 1.02559 -0.00002 0.00075 -0.00130 -0.00055 1.02505 D30 -3.13995 -0.00005 0.00036 -0.00039 -0.00004 -3.13999 D31 -1.05151 -0.00007 0.00049 -0.00074 -0.00025 -1.05176 D32 1.05489 -0.00004 0.00023 -0.00048 -0.00025 1.05464 D33 1.05640 0.00008 -0.00039 0.00094 0.00055 1.05695 D34 -3.13834 0.00006 -0.00026 0.00059 0.00033 -3.13801 D35 -1.03194 0.00009 -0.00052 0.00085 0.00034 -1.03160 D36 -1.05574 -0.00003 0.00052 0.00295 0.00347 -1.05227 D37 1.03269 -0.00005 0.00065 0.00260 0.00325 1.03595 D38 3.13910 -0.00002 0.00040 0.00286 0.00326 -3.14083 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.203788 0.001800 NO RMS Displacement 0.061749 0.001200 NO Predicted change in Energy=-3.092247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001865 -0.143522 -0.031882 2 6 0 0.465302 0.481626 1.055875 3 7 0 1.406964 -0.072682 1.933961 4 6 0 2.344061 0.896441 2.474643 5 1 0 3.160809 0.370728 2.972546 6 1 0 2.770470 1.486983 1.663952 7 1 0 1.885726 1.585896 3.204359 8 6 0 -0.969107 0.520170 -0.918605 9 8 0 -1.441788 1.625079 -0.767389 10 8 0 -1.267565 -0.272120 -1.980116 11 6 0 -2.190019 0.279687 -2.941939 12 6 0 -2.394313 -0.751893 -4.031127 13 1 0 -3.088950 -0.363869 -4.779527 14 1 0 -1.451809 -0.988417 -4.528401 15 1 0 -2.810148 -1.675475 -3.624012 16 1 0 -3.123624 0.524933 -2.431773 17 1 0 -1.774908 1.210273 -3.334096 18 1 0 0.312124 -1.148184 -0.284277 19 6 0 0.921442 -1.070124 2.881680 20 1 0 0.289776 -1.791546 2.366638 21 1 0 1.772421 -1.603987 3.308983 22 1 0 0.341959 -0.626788 3.707019 23 1 0 0.187787 1.526792 1.206793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338757 0.000000 3 N 2.419578 1.401792 0.000000 4 C 3.587138 2.390546 1.452476 0.000000 5 H 4.392443 3.309334 2.085964 1.091494 0.000000 6 H 3.635965 2.587335 2.089164 1.089856 1.763749 7 H 4.126396 2.802321 2.143362 1.103586 1.776571 8 C 1.470484 2.440816 3.759564 4.757393 5.676231 9 O 2.396310 2.875546 4.277274 5.037294 6.061717 10 O 2.326832 3.576059 4.744774 5.852713 6.674774 11 C 3.665454 4.803543 6.069337 7.090672 7.976264 12 C 4.699775 5.964609 7.105865 8.215488 9.009501 13 H 5.667343 6.884728 8.085107 9.150354 9.984677 14 H 4.799465 6.084445 7.125537 8.185594 8.909979 15 H 4.810065 6.105980 7.158495 8.388934 9.129834 16 H 3.993957 5.004593 6.320048 7.355713 8.290027 17 H 3.985105 4.982099 6.286709 7.127822 8.052321 18 H 1.082423 2.115597 2.697399 3.990100 4.585739 19 C 3.193733 2.439171 1.459039 2.461077 2.664409 20 H 2.924711 2.629871 2.095189 3.384823 3.644913 21 H 4.054926 3.336890 2.090249 2.697227 2.437275 22 H 3.785649 2.876170 2.141262 2.801319 3.079027 23 H 2.088117 1.091862 2.138570 2.579593 3.645988 6 7 8 9 10 6 H 0.000000 7 H 1.779159 0.000000 8 C 4.646371 5.126858 0.000000 9 O 4.865553 5.181570 1.211246 0.000000 10 O 5.716590 6.346199 1.357794 2.258412 0.000000 11 C 6.875918 7.489650 2.375361 2.664319 1.442399 12 C 8.007589 8.725609 3.652007 4.148408 2.388806 13 H 8.903757 9.606842 4.492436 4.771406 3.341042 14 H 7.893066 8.806918 3.942013 4.579921 2.653448 15 H 8.313062 8.905864 3.940751 4.574534 2.655440 16 H 7.241605 7.614802 2.632802 2.609419 2.069841 17 H 6.761473 7.502848 2.638211 2.621263 2.070785 18 H 4.096727 4.703403 2.197119 3.316715 2.477655 19 C 3.382390 2.844012 4.532701 5.115142 5.391254 20 H 4.170895 3.828309 4.209708 4.949118 4.860888 21 H 3.640924 3.193608 5.468137 6.113495 6.244193 22 H 3.813111 2.744422 4.942752 5.317234 5.921136 23 H 2.623133 2.622358 2.620879 2.561751 3.938339 11 12 13 14 15 11 C 0.000000 12 C 1.514010 0.000000 13 H 2.144521 1.092330 0.000000 14 H 2.160996 1.091576 1.770129 0.000000 15 H 2.161584 1.091634 1.770100 1.770608 0.000000 16 H 1.091803 2.172582 2.510602 3.079130 2.522201 17 H 1.091831 2.172467 2.508765 2.522894 3.079500 18 H 3.919529 4.639045 5.691197 4.598866 4.602222 19 C 6.739267 7.673488 8.676182 7.781279 7.524310 20 H 6.214530 7.015455 8.032541 7.156793 6.746175 21 H 7.636962 8.483216 9.518131 8.497010 8.310925 22 H 7.172255 8.208638 9.157604 8.436262 8.048573 23 H 4.941782 6.268609 7.081499 6.473562 6.525243 16 17 18 19 20 16 H 0.000000 17 H 1.761509 0.000000 18 H 4.383541 4.383996 0.000000 19 C 6.865825 7.148873 3.225003 0.000000 20 H 6.327884 6.765516 2.727960 1.088449 0.000000 21 H 7.839632 8.039534 3.905348 1.091679 1.766757 22 H 7.142933 7.578471 4.025318 1.101604 1.776515 23 H 5.020790 4.957018 3.065003 3.176077 3.516676 21 22 23 21 H 0.000000 22 H 1.777518 0.000000 23 H 4.090482 3.303453 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8484283 0.4659413 0.4397307 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7544210509 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.65D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.013993 0.016111 0.009029 Rot= 0.999997 0.001870 0.001323 0.001144 Ang= 0.29 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 Symmetry not 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) = -479.908239794 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006615779 -0.002406555 0.003187482 2 6 0.008910109 0.002248560 -0.005500743 3 7 -0.003014383 0.000867562 -0.003677911 4 6 -0.001567447 0.001773061 0.005633715 5 1 -0.000093627 -0.000156701 0.000002437 6 1 0.000041609 -0.000060063 0.000043989 7 1 0.000152970 -0.000427853 -0.000148172 8 6 0.000416261 -0.001587685 -0.000535343 9 8 -0.000237188 0.001120981 0.000404482 10 8 0.000828073 -0.000165029 0.000935498 11 6 -0.000821602 0.000330681 -0.000617814 12 6 0.000175328 0.000052088 0.000212898 13 1 -0.000031744 0.000007331 -0.000036668 14 1 -0.000005831 -0.000000713 -0.000029439 15 1 0.000005251 0.000041586 0.000020202 16 1 0.000069720 -0.000006480 0.000019146 17 1 0.000099113 -0.000108554 0.000097710 18 1 -0.000155648 -0.000013356 -0.000195602 19 6 0.001673787 -0.001292665 -0.000090638 20 1 -0.000161169 -0.000045273 0.000011770 21 1 -0.000055818 -0.000309371 0.000231993 22 1 0.000205249 0.000376308 -0.000386931 23 1 0.000182766 -0.000237861 0.000417939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008910109 RMS 0.001896042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007301188 RMS 0.001206910 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -5.85D-04 DEPred=-3.09D-04 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.3380D+00 1.0233D+00 Trust test= 1.89D+00 RLast= 3.41D-01 DXMaxT set to 1.39D+00 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00251 0.00391 0.00464 0.00489 Eigenvalues --- 0.00583 0.01988 0.02157 0.02403 0.03180 Eigenvalues --- 0.05407 0.05643 0.05703 0.05818 0.07052 Eigenvalues --- 0.07347 0.07511 0.07539 0.07856 0.11136 Eigenvalues --- 0.11896 0.13509 0.13638 0.14812 0.15406 Eigenvalues --- 0.15995 0.16017 0.16183 0.16220 0.16688 Eigenvalues --- 0.17139 0.17623 0.18414 0.19649 0.21462 Eigenvalues --- 0.22346 0.22724 0.24814 0.26682 0.28246 Eigenvalues --- 0.30799 0.33422 0.33985 0.34218 0.34386 Eigenvalues --- 0.34519 0.34535 0.34566 0.34619 0.34653 Eigenvalues --- 0.34825 0.35075 0.35293 0.35486 0.36080 Eigenvalues --- 0.38407 0.38838 0.38924 0.47137 0.52200 Eigenvalues --- 0.58721 0.960271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31447276D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10634185 RMS(Int)= 0.04443363 Iteration 2 RMS(Cart)= 0.08869086 RMS(Int)= 0.00755288 Iteration 3 RMS(Cart)= 0.00603468 RMS(Int)= 0.00670182 Iteration 4 RMS(Cart)= 0.00001775 RMS(Int)= 0.00670181 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00670181 Iteration 1 RMS(Cart)= 0.00081475 RMS(Int)= 0.00026788 Iteration 2 RMS(Cart)= 0.00045137 RMS(Int)= 0.00029915 Iteration 3 RMS(Cart)= 0.00025008 RMS(Int)= 0.00033850 Iteration 4 RMS(Cart)= 0.00013856 RMS(Int)= 0.00036493 Iteration 5 RMS(Cart)= 0.00007677 RMS(Int)= 0.00038067 Iteration 6 RMS(Cart)= 0.00004254 RMS(Int)= 0.00038969 Iteration 7 RMS(Cart)= 0.00002357 RMS(Int)= 0.00039477 Iteration 8 RMS(Cart)= 0.00001306 RMS(Int)= 0.00039761 Iteration 9 RMS(Cart)= 0.00000724 RMS(Int)= 0.00039919 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00040006 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00040055 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00040082 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00040097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52988 0.00065 0.01319 0.00821 0.02141 2.55129 R2 2.77881 -0.00075 -0.01087 -0.00886 -0.01973 2.75908 R3 2.04548 0.00001 0.00005 -0.00021 -0.00016 2.04532 R4 2.64900 -0.00117 -0.03244 -0.02480 -0.05723 2.59177 R5 2.06332 -0.00022 -0.00331 -0.00184 -0.00515 2.05817 R6 2.74478 0.00187 -0.01352 -0.00342 -0.01693 2.72785 R7 2.75718 0.00016 -0.02005 -0.00953 -0.02959 2.72760 R8 2.06263 0.00001 0.00158 -0.00023 0.00135 2.06397 R9 2.05953 -0.00005 -0.00129 -0.00096 -0.00225 2.05728 R10 2.08548 -0.00043 0.00015 -0.00173 -0.00158 2.08390 R11 2.28892 0.00117 0.00144 0.00278 0.00423 2.29315 R12 2.56586 -0.00063 0.00957 0.00159 0.01116 2.57702 R13 2.72574 0.00067 -0.00860 0.00105 -0.00755 2.71819 R14 2.86106 -0.00021 0.00197 -0.00033 0.00164 2.86271 R15 2.06321 -0.00005 0.00074 0.00014 0.00089 2.06409 R16 2.06326 -0.00009 0.00102 -0.00030 0.00072 2.06398 R17 2.06420 0.00005 -0.00046 0.00054 0.00008 2.06429 R18 2.06278 0.00001 0.00024 -0.00001 0.00023 2.06301 R19 2.06289 -0.00003 0.00059 -0.00031 0.00028 2.06317 R20 2.05687 0.00012 -0.00138 -0.00016 -0.00154 2.05533 R21 2.06297 0.00020 0.00013 0.00129 0.00142 2.06439 R22 2.08173 -0.00025 -0.00054 -0.00111 -0.00165 2.08008 A1 2.10451 -0.00035 -0.00479 -0.00644 -0.01129 2.09321 A2 2.11958 0.00043 0.00772 0.00802 0.01567 2.13525 A3 2.05909 -0.00008 -0.00296 -0.00163 -0.00465 2.05444 A4 2.16364 0.00218 0.01758 0.02671 0.04142 2.20506 A5 2.06077 -0.00014 -0.02100 -0.00973 -0.03336 2.02741 A6 2.05180 -0.00159 -0.00614 -0.01866 -0.02804 2.02376 A7 1.98530 0.00196 0.05091 0.04101 0.05352 2.03882 A8 2.04167 0.00117 0.08307 0.04794 0.09583 2.13751 A9 2.01422 -0.00389 0.06036 0.02753 0.04919 2.06340 A10 1.90839 -0.00030 0.00464 -0.00623 -0.00159 1.90680 A11 1.91459 0.00014 -0.00479 0.00508 0.00026 1.91486 A12 1.97690 -0.00008 0.00714 0.00516 0.01227 1.98916 A13 1.88340 0.00007 -0.00376 -0.00106 -0.00483 1.87857 A14 1.88604 0.00005 -0.00474 -0.00428 -0.00903 1.87701 A15 1.89212 0.00012 0.00101 0.00099 0.00196 1.89408 A16 2.20573 -0.00032 0.00576 0.00091 0.00666 2.21239 A17 1.93120 -0.00013 0.00131 0.00099 0.00229 1.93349 A18 2.14612 0.00045 -0.00716 -0.00194 -0.00911 2.13701 A19 2.02490 -0.00019 -0.00026 -0.00091 -0.00117 2.02374 A20 1.88110 -0.00013 0.00021 0.00072 0.00093 1.88203 A21 1.89780 0.00003 0.00052 0.00223 0.00275 1.90055 A22 1.89908 -0.00006 0.00593 -0.00088 0.00505 1.90414 A23 1.95392 0.00008 -0.00323 -0.00010 -0.00334 1.95058 A24 1.95373 0.00007 -0.00072 -0.00179 -0.00252 1.95121 A25 1.87705 -0.00000 -0.00234 -0.00011 -0.00247 1.87458 A26 1.91417 0.00002 -0.00111 0.00182 0.00070 1.91487 A27 1.93784 0.00004 -0.00002 -0.00041 -0.00043 1.93741 A28 1.93860 -0.00006 0.00150 -0.00146 0.00004 1.93864 A29 1.89012 -0.00002 0.00025 -0.00007 0.00017 1.89030 A30 1.89001 0.00001 0.00016 0.00009 0.00024 1.89025 A31 1.89176 0.00001 -0.00078 0.00007 -0.00072 1.89104 A32 1.91651 0.00015 0.00108 0.00273 0.00377 1.92028 A33 1.90621 0.00067 0.00558 0.01179 0.01734 1.92355 A34 1.96771 -0.00094 0.00684 -0.01384 -0.00701 1.96071 A35 1.88964 -0.00015 -0.00793 0.00048 -0.00750 1.88214 A36 1.89229 0.00019 -0.00355 -0.00136 -0.00491 1.88737 A37 1.88978 0.00010 -0.00271 0.00055 -0.00217 1.88762 D1 -3.11874 -0.00201 0.05051 0.00388 0.05298 -3.06576 D2 -0.10705 0.00205 -0.06397 -0.01321 -0.07590 -0.18295 D3 0.02876 -0.00199 0.06262 0.01208 0.07343 0.10219 D4 3.04045 0.00207 -0.05186 -0.00501 -0.05546 2.98499 D5 -0.02226 0.00004 -0.02115 0.00922 -0.01198 -0.03424 D6 3.10225 0.00004 -0.02726 0.00642 -0.02093 3.08132 D7 3.11362 0.00002 -0.03285 0.00133 -0.03142 3.08220 D8 -0.04505 0.00002 -0.03896 -0.00146 -0.04037 -0.08542 D9 2.51327 0.00730 -0.00001 0.00000 -0.00000 2.51327 D10 -1.35112 0.00471 0.24094 0.15766 0.40448 -0.94664 D11 -0.49903 0.00316 0.11451 0.01642 0.12903 -0.37001 D12 1.91976 0.00058 0.35546 0.17408 0.53351 2.45326 D13 -2.93605 -0.00025 0.16123 0.10233 0.26083 -2.67522 D14 -0.87386 -0.00026 0.15659 0.10034 0.25419 -0.61967 D15 1.24274 -0.00005 0.15929 0.10878 0.26536 1.50810 D16 0.91657 0.00017 -0.08719 -0.06138 -0.14584 0.77073 D17 2.97877 0.00016 -0.09182 -0.06337 -0.15248 2.82628 D18 -1.18782 0.00037 -0.08912 -0.05493 -0.14131 -1.32913 D19 0.81035 -0.00014 -0.20690 -0.13242 -0.34206 0.46829 D20 2.87997 0.00016 -0.21256 -0.12314 -0.33840 2.54157 D21 -1.30162 0.00014 -0.20772 -0.12330 -0.33375 -1.63537 D22 -3.06585 -0.00034 0.03375 0.03351 0.06997 -2.99588 D23 -0.99623 -0.00004 0.02809 0.04280 0.07363 -0.92259 D24 1.10537 -0.00006 0.03293 0.04263 0.07828 1.18365 D25 -3.12087 -0.00002 0.01054 0.00044 0.01094 -3.10993 D26 0.00434 -0.00003 0.00479 -0.00221 0.00262 0.00695 D27 -3.13611 -0.00002 0.00162 -0.00196 -0.00034 -3.13645 D28 -1.01459 0.00002 -0.00186 -0.00034 -0.00221 -1.01680 D29 1.02505 0.00001 -0.00110 0.00028 -0.00082 1.02423 D30 -3.13999 0.00003 -0.00007 0.00218 0.00211 -3.13788 D31 -1.05176 0.00004 -0.00050 0.00300 0.00250 -1.04926 D32 1.05464 0.00004 -0.00049 0.00182 0.00133 1.05597 D33 1.05695 0.00002 0.00109 -0.00098 0.00012 1.05707 D34 -3.13801 0.00003 0.00066 -0.00015 0.00051 -3.13750 D35 -1.03160 0.00004 0.00067 -0.00134 -0.00066 -1.03227 D36 -1.05227 -0.00008 0.00694 0.00050 0.00743 -1.04484 D37 1.03595 -0.00008 0.00651 0.00132 0.00782 1.04377 D38 -3.14083 -0.00007 0.00652 0.00014 0.00665 -3.13418 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.591999 0.001800 NO RMS Displacement 0.178131 0.001200 NO Predicted change in Energy=-1.044000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120453 -0.136751 0.055845 2 6 0 0.390164 0.543224 1.104480 3 7 0 1.263583 0.054719 2.042312 4 6 0 2.263202 0.969413 2.540141 5 1 0 3.136309 0.403117 2.871671 6 1 0 2.585100 1.632983 1.739359 7 1 0 1.923824 1.584818 3.389941 8 6 0 -0.968505 0.549764 -0.914322 9 8 0 -1.318118 1.711279 -0.879739 10 8 0 -1.317313 -0.289218 -1.931238 11 6 0 -2.122693 0.286983 -2.974487 12 6 0 -2.405843 -0.796939 -3.994192 13 1 0 -3.014559 -0.390206 -4.804940 14 1 0 -1.478853 -1.183458 -4.422090 15 1 0 -2.948887 -1.629177 -3.542012 16 1 0 -3.042321 0.679877 -2.535197 17 1 0 -1.585893 1.129282 -3.416419 18 1 0 0.054724 -1.194994 -0.088698 19 6 0 0.994460 -1.142265 2.802678 20 1 0 0.335955 -1.800448 2.240437 21 1 0 1.923475 -1.683629 2.995711 22 1 0 0.516905 -0.924763 3.770276 23 1 0 0.280481 1.626388 1.073787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350086 0.000000 3 N 2.428635 1.371505 0.000000 4 C 3.616232 2.398130 1.443515 0.000000 5 H 4.338990 3.268625 2.077575 1.092208 0.000000 6 H 3.645023 2.531480 2.080650 1.088668 1.760265 7 H 4.273062 2.942849 2.143180 1.102751 1.770632 8 C 1.460041 2.433431 3.737509 4.749036 5.586121 9 O 2.392683 2.867003 4.236479 5.007175 5.968776 10 O 2.324698 3.581065 4.750623 5.864936 6.586502 11 C 3.656696 4.797717 6.057152 7.079047 7.864360 12 C 4.696984 5.967424 7.115433 8.222985 8.904811 13 H 5.662801 6.883653 8.086119 9.146231 9.868784 14 H 4.795075 6.084212 7.130395 8.192099 8.775870 15 H 4.813725 6.120333 7.194795 8.420874 9.071668 16 H 3.989698 5.004785 6.315474 7.347887 8.215003 17 H 3.975798 4.968580 6.250755 7.093778 7.897251 18 H 1.082339 2.134852 2.750332 4.058673 4.562226 19 C 3.130365 2.467777 1.443383 2.477461 2.642060 20 H 2.783637 2.605021 2.083600 3.387658 3.618858 21 H 3.900421 3.299495 2.089564 2.713224 2.416787 22 H 3.850219 3.045902 2.121974 2.854941 3.071162 23 H 2.074997 1.089136 2.091573 2.552057 3.589504 6 7 8 9 10 6 H 0.000000 7 H 1.778771 0.000000 8 C 4.565467 5.288060 0.000000 9 O 4.701161 5.362495 1.213483 0.000000 10 O 5.691833 6.506299 1.363700 2.260009 0.000000 11 C 6.796718 7.652752 2.376023 2.657805 1.438406 12 C 7.980454 8.885055 3.655838 4.144167 2.387144 13 H 8.847447 9.769566 4.495196 4.764593 3.339012 14 H 7.900095 8.959318 3.945751 4.577509 2.651434 15 H 8.316224 9.062287 3.946448 4.572280 2.655582 16 H 7.130785 7.783878 2.635313 2.603306 2.068711 17 H 6.650785 7.671516 2.641495 2.616327 2.071240 18 H 4.212131 4.829266 2.184681 3.310115 2.469387 19 C 3.370873 2.940336 4.531257 5.201051 5.336849 20 H 4.134994 3.911867 4.144589 4.980329 4.734975 21 H 3.607781 3.292136 5.351630 6.087071 6.059861 22 H 3.865763 2.902081 5.130900 5.651431 6.022918 23 H 2.398812 2.840225 2.582956 2.525666 3.905466 11 12 13 14 15 11 C 0.000000 12 C 1.514879 0.000000 13 H 2.145825 1.092373 0.000000 14 H 2.161546 1.091697 1.770372 0.000000 15 H 2.162487 1.091780 1.770410 1.770368 0.000000 16 H 1.092272 2.171349 2.509498 3.078443 2.520742 17 H 1.092211 2.171743 2.505578 2.524202 3.079386 18 H 3.907068 4.633112 5.684287 4.596768 4.597344 19 C 6.718262 7.607809 8.632131 7.636508 7.486131 20 H 6.131701 6.884409 7.927930 6.932782 6.652536 21 H 7.476500 8.269701 9.322407 8.176171 8.153814 22 H 7.343544 8.297335 9.289312 8.435925 8.122652 23 H 4.894668 6.226818 7.034441 6.418345 6.506390 16 17 18 19 20 16 H 0.000000 17 H 1.760596 0.000000 18 H 4.369460 4.378082 0.000000 19 C 6.936044 7.106006 3.040714 0.000000 20 H 6.353852 6.654084 2.422919 1.087634 0.000000 21 H 7.799758 7.832211 3.639309 1.092430 1.761903 22 H 7.416330 7.764628 3.895936 1.100732 1.771997 23 H 4.996164 4.887986 3.059826 3.341299 3.620408 21 22 23 21 H 0.000000 22 H 1.776026 0.000000 23 H 4.165265 3.719587 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8034711 0.4718813 0.4373558 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5121277124 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.032257 0.037290 0.029164 Rot= 0.999958 0.006297 0.004411 0.005043 Ang= 1.05 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 Symmetry not 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) = -479.910753723 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011249865 -0.003774212 0.007027757 2 6 0.014762593 0.002470752 -0.017154044 3 7 -0.005484863 0.003923329 -0.000692349 4 6 0.001291518 0.003913324 0.009164904 5 1 0.000295542 -0.000140433 -0.000110891 6 1 0.000302294 0.000536529 0.000281489 7 1 -0.000457359 -0.001250782 -0.000771561 8 6 0.000176340 -0.002065879 -0.001596232 9 8 -0.000102610 0.001748392 0.000632758 10 8 0.001376990 -0.000246960 0.001976810 11 6 -0.001643802 0.000645416 -0.001279310 12 6 0.000307819 0.000080258 0.000348887 13 1 -0.000052202 -0.000003684 -0.000059442 14 1 -0.000006610 -0.000004015 -0.000060854 15 1 0.000025539 0.000076703 0.000023084 16 1 0.000171407 -0.000008794 -0.000008741 17 1 0.000219640 -0.000216840 0.000222624 18 1 -0.000281051 0.000090394 0.000087481 19 6 0.001467524 -0.005629744 -0.000373268 20 1 -0.000702666 -0.000023821 0.000103539 21 1 0.000342412 -0.000618438 0.000553576 22 1 0.000667303 0.000875522 -0.000821301 23 1 -0.001425891 -0.000377017 0.002505084 ------------------------------------------------------------------- Cartesian Forces: Max 0.017154044 RMS 0.003662289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011224731 RMS 0.002169049 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.51D-03 DEPred=-1.04D-03 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 2.3380D+00 3.1992D+00 Trust test= 2.41D+00 RLast= 1.07D+00 DXMaxT set to 2.34D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01063 0.00180 0.00251 0.00419 0.00486 Eigenvalues --- 0.00581 0.00724 0.02006 0.02161 0.03058 Eigenvalues --- 0.05402 0.05637 0.05690 0.05813 0.07003 Eigenvalues --- 0.07305 0.07349 0.07466 0.07778 0.09797 Eigenvalues --- 0.11151 0.11938 0.13604 0.13693 0.15433 Eigenvalues --- 0.15743 0.15999 0.16015 0.16155 0.16234 Eigenvalues --- 0.16899 0.17691 0.18255 0.19342 0.21300 Eigenvalues --- 0.22120 0.22420 0.24804 0.26661 0.28241 Eigenvalues --- 0.30803 0.33094 0.33396 0.34186 0.34382 Eigenvalues --- 0.34502 0.34533 0.34562 0.34619 0.34648 Eigenvalues --- 0.34765 0.35054 0.35215 0.35464 0.36040 Eigenvalues --- 0.36260 0.38190 0.38819 0.45478 0.52192 Eigenvalues --- 0.58536 0.958811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48178972D-02 EMin=-1.06291510D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19008952 RMS(Int)= 0.03403365 Iteration 2 RMS(Cart)= 0.06930018 RMS(Int)= 0.00887682 Iteration 3 RMS(Cart)= 0.00453448 RMS(Int)= 0.00868504 Iteration 4 RMS(Cart)= 0.00008307 RMS(Int)= 0.00868500 Iteration 5 RMS(Cart)= 0.00000324 RMS(Int)= 0.00868500 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00868500 Iteration 1 RMS(Cart)= 0.00091909 RMS(Int)= 0.00032151 Iteration 2 RMS(Cart)= 0.00052168 RMS(Int)= 0.00035880 Iteration 3 RMS(Cart)= 0.00029609 RMS(Int)= 0.00040707 Iteration 4 RMS(Cart)= 0.00016805 RMS(Int)= 0.00044041 Iteration 5 RMS(Cart)= 0.00009538 RMS(Int)= 0.00046080 Iteration 6 RMS(Cart)= 0.00005413 RMS(Int)= 0.00047278 Iteration 7 RMS(Cart)= 0.00003072 RMS(Int)= 0.00047970 Iteration 8 RMS(Cart)= 0.00001744 RMS(Int)= 0.00048366 Iteration 9 RMS(Cart)= 0.00000990 RMS(Int)= 0.00048592 Iteration 10 RMS(Cart)= 0.00000562 RMS(Int)= 0.00048721 Iteration 11 RMS(Cart)= 0.00000319 RMS(Int)= 0.00048794 Iteration 12 RMS(Cart)= 0.00000181 RMS(Int)= 0.00048836 Iteration 13 RMS(Cart)= 0.00000103 RMS(Int)= 0.00048859 Iteration 14 RMS(Cart)= 0.00000058 RMS(Int)= 0.00048873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55129 0.00035 0.00000 0.00676 0.00676 2.55805 R2 2.75908 -0.00041 0.00000 -0.00049 -0.00049 2.75859 R3 2.04532 -0.00015 0.00000 -0.00321 -0.00321 2.04212 R4 2.59177 0.00300 0.00000 0.04052 0.04052 2.63229 R5 2.05817 -0.00030 0.00000 -0.00649 -0.00649 2.05168 R6 2.72785 0.00588 0.00000 0.09907 0.09907 2.82692 R7 2.72760 0.00386 0.00000 0.09074 0.09074 2.81834 R8 2.06397 0.00028 0.00000 0.00718 0.00718 2.07115 R9 2.05728 0.00021 0.00000 -0.00045 -0.00045 2.05684 R10 2.08390 -0.00115 0.00000 -0.02730 -0.02730 2.05660 R11 2.29315 0.00172 0.00000 0.01154 0.01154 2.30469 R12 2.57702 -0.00117 0.00000 -0.01010 -0.01010 2.56692 R13 2.71819 0.00137 0.00000 0.01300 0.01300 2.73119 R14 2.86271 -0.00033 0.00000 -0.00156 -0.00156 2.86114 R15 2.06409 -0.00015 0.00000 -0.00319 -0.00319 2.06090 R16 2.06398 -0.00015 0.00000 -0.00018 -0.00018 2.06380 R17 2.06429 0.00007 0.00000 -0.00021 -0.00021 2.06408 R18 2.06301 0.00002 0.00000 -0.00054 -0.00054 2.06247 R19 2.06317 -0.00006 0.00000 0.00080 0.00080 2.06397 R20 2.05533 0.00039 0.00000 0.00031 0.00031 2.05564 R21 2.06439 0.00070 0.00000 0.01391 0.01391 2.07830 R22 2.08008 -0.00084 0.00000 -0.02294 -0.02294 2.05714 A1 2.09321 -0.00067 0.00000 -0.00806 -0.00806 2.08515 A2 2.13525 0.00042 0.00000 -0.00805 -0.00805 2.12720 A3 2.05444 0.00025 0.00000 0.01606 0.01606 2.07050 A4 2.20506 0.00306 0.00000 0.04360 0.02394 2.22900 A5 2.02741 0.00140 0.00000 0.08145 0.06071 2.08812 A6 2.02376 -0.00267 0.00000 -0.04468 -0.06371 1.96005 A7 2.03882 0.00635 0.00000 0.24827 0.23214 2.27096 A8 2.13751 -0.00193 0.00000 -0.18400 -0.19949 1.93802 A9 2.06340 -0.00472 0.00000 0.02648 0.01078 2.07418 A10 1.90680 0.00012 0.00000 0.02002 0.01979 1.92659 A11 1.91486 0.00124 0.00000 0.02253 0.02219 1.93704 A12 1.98916 -0.00172 0.00000 -0.08766 -0.08771 1.90145 A13 1.87857 -0.00026 0.00000 0.00350 0.00300 1.88157 A14 1.87701 0.00048 0.00000 0.03015 0.03021 1.90723 A15 1.89408 0.00019 0.00000 0.01580 0.01563 1.90971 A16 2.21239 -0.00071 0.00000 -0.00712 -0.00728 2.20512 A17 1.93349 -0.00020 0.00000 0.01557 0.01541 1.94890 A18 2.13701 0.00091 0.00000 -0.00770 -0.00786 2.12915 A19 2.02374 -0.00010 0.00000 0.00409 0.00409 2.02782 A20 1.88203 -0.00022 0.00000 -0.00480 -0.00480 1.87723 A21 1.90055 0.00009 0.00000 -0.00850 -0.00850 1.89205 A22 1.90414 -0.00017 0.00000 -0.00245 -0.00244 1.90170 A23 1.95058 0.00015 0.00000 0.00370 0.00366 1.95424 A24 1.95121 0.00014 0.00000 0.00890 0.00888 1.96008 A25 1.87458 0.00000 0.00000 0.00259 0.00253 1.87711 A26 1.91487 0.00004 0.00000 -0.00013 -0.00013 1.91475 A27 1.93741 0.00007 0.00000 -0.00010 -0.00011 1.93730 A28 1.93864 -0.00010 0.00000 0.00336 0.00336 1.94200 A29 1.89030 -0.00005 0.00000 -0.00099 -0.00099 1.88930 A30 1.89025 0.00001 0.00000 -0.00182 -0.00182 1.88843 A31 1.89104 0.00002 0.00000 -0.00047 -0.00047 1.89057 A32 1.92028 0.00037 0.00000 0.00314 0.00300 1.92328 A33 1.92355 0.00114 0.00000 0.01535 0.01516 1.93871 A34 1.96071 -0.00193 0.00000 -0.04507 -0.04518 1.91553 A35 1.88214 0.00000 0.00000 0.01612 0.01592 1.89805 A36 1.88737 0.00038 0.00000 0.02343 0.02338 1.91075 A37 1.88762 0.00008 0.00000 -0.01072 -0.01088 1.87674 D1 -3.06576 -0.00375 0.00000 -0.11921 -0.12567 3.09175 D2 -0.18295 0.00425 0.00000 0.25386 0.26033 0.07738 D3 0.10219 -0.00368 0.00000 -0.11709 -0.12357 -0.02138 D4 2.98499 0.00433 0.00000 0.25597 0.26244 -3.03576 D5 -0.03424 0.00008 0.00000 0.01901 0.01902 -0.01522 D6 3.08132 0.00026 0.00000 0.05154 0.05154 3.13287 D7 3.08220 0.00001 0.00000 0.01665 0.01664 3.09885 D8 -0.08542 0.00019 0.00000 0.04917 0.04916 -0.03626 D9 2.51327 0.01122 0.00000 0.00000 0.00000 2.51327 D10 -0.94664 0.00938 0.00000 0.33211 0.32609 -0.62056 D11 -0.37001 0.00271 0.00000 -0.38867 -0.37779 -0.74780 D12 2.45326 0.00086 0.00000 -0.05656 -0.05170 2.40156 D13 -2.67522 -0.00077 0.00000 0.23815 0.25656 -2.41866 D14 -0.61967 -0.00030 0.00000 0.26733 0.28611 -0.33356 D15 1.50810 -0.00033 0.00000 0.24340 0.26214 1.77025 D16 0.77073 0.00058 0.00000 -0.03719 -0.05606 0.71466 D17 2.82628 0.00105 0.00000 -0.00801 -0.02652 2.79976 D18 -1.32913 0.00102 0.00000 -0.03193 -0.05048 -1.37962 D19 0.46829 -0.00074 0.00000 -0.28393 -0.26164 0.20665 D20 2.54157 0.00020 0.00000 -0.25264 -0.23026 2.31131 D21 -1.63537 -0.00020 0.00000 -0.28587 -0.26347 -1.89884 D22 -2.99588 -0.00070 0.00000 0.09013 0.06772 -2.92816 D23 -0.92259 0.00024 0.00000 0.12143 0.09909 -0.82350 D24 1.18365 -0.00016 0.00000 0.08820 0.06588 1.24953 D25 -3.10993 -0.00014 0.00000 -0.02276 -0.02277 -3.13270 D26 0.00695 0.00001 0.00000 0.00810 0.00810 0.01506 D27 -3.13645 -0.00004 0.00000 0.00594 0.00592 -3.13052 D28 -1.01680 0.00006 0.00000 0.00256 0.00257 -1.01423 D29 1.02423 0.00002 0.00000 -0.00049 -0.00049 1.02374 D30 -3.13788 0.00008 0.00000 -0.00753 -0.00752 3.13778 D31 -1.04926 0.00010 0.00000 -0.00891 -0.00891 -1.05817 D32 1.05597 0.00011 0.00000 -0.00731 -0.00731 1.04867 D33 1.05707 0.00003 0.00000 0.00382 0.00383 1.06090 D34 -3.13750 0.00004 0.00000 0.00243 0.00245 -3.13505 D35 -1.03227 0.00005 0.00000 0.00404 0.00405 -1.02821 D36 -1.04484 -0.00018 0.00000 -0.00830 -0.00832 -1.05317 D37 1.04377 -0.00016 0.00000 -0.00969 -0.00971 1.03406 D38 -3.13418 -0.00016 0.00000 -0.00809 -0.00810 3.14090 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.842986 0.001800 NO RMS Displacement 0.240119 0.001200 NO Predicted change in Energy=-1.390833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020607 -0.036944 0.010244 2 6 0 0.476317 0.708215 1.025235 3 7 0 1.267479 0.279928 2.088691 4 6 0 2.391146 0.971382 2.793749 5 1 0 3.204958 0.266314 2.998248 6 1 0 2.795061 1.778540 2.185448 7 1 0 2.022182 1.376686 3.733960 8 6 0 -0.887366 0.589689 -0.983248 9 8 0 -1.243874 1.755907 -0.998630 10 8 0 -1.285018 -0.296967 -1.932374 11 6 0 -2.140252 0.224695 -2.974148 12 6 0 -2.474256 -0.920198 -3.906894 13 1 0 -3.125095 -0.564249 -4.708609 14 1 0 -1.570516 -1.333291 -4.358329 15 1 0 -2.992134 -1.723586 -3.378421 16 1 0 -3.032354 0.645427 -2.508840 17 1 0 -1.620856 1.037959 -3.485567 18 1 0 0.184294 -1.094570 -0.074771 19 6 0 0.877571 -1.090921 2.528031 20 1 0 0.208014 -1.542588 1.799335 21 1 0 1.761108 -1.735565 2.643507 22 1 0 0.380348 -1.039806 3.495082 23 1 0 0.168597 1.743946 1.131610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353662 0.000000 3 N 2.465668 1.392949 0.000000 4 C 3.818530 2.619822 1.495942 0.000000 5 H 4.407312 3.396106 2.140397 1.096006 0.000000 6 H 3.994431 2.805042 2.142126 1.088431 1.765074 7 H 4.476316 3.189632 2.116452 1.088303 1.781336 8 C 1.459782 2.430572 3.765119 5.015978 5.718740 9 O 2.393433 2.855301 4.244639 5.311402 6.163280 10 O 2.332405 3.586104 4.797605 6.120386 6.692399 11 C 3.669870 4.803674 6.103116 7.372906 8.015143 12 C 4.705794 5.973567 7.168537 8.494046 9.018994 13 H 5.673047 6.889578 8.136992 9.437820 10.007749 14 H 4.813227 6.110648 7.226393 8.494616 8.915330 15 H 4.812254 6.110319 7.214409 8.621963 9.111836 16 H 3.985227 4.980401 6.305510 7.591973 8.329214 17 H 3.992106 4.985399 6.323721 7.451873 8.119346 18 H 1.080641 2.131976 2.782644 4.167345 4.518834 19 C 2.873473 2.378296 1.491400 2.571888 2.734944 20 H 2.349485 2.395272 2.127852 3.474905 3.700160 21 H 3.604705 3.200243 2.147953 2.783358 2.493604 22 H 3.648369 3.027364 2.122883 2.929173 3.151382 23 H 2.113014 1.085701 2.065647 2.880848 3.858396 6 7 8 9 10 6 H 0.000000 7 H 1.776716 0.000000 8 C 5.001426 5.597936 0.000000 9 O 5.143137 5.762668 1.219590 0.000000 10 O 6.157209 6.770970 1.358354 2.255629 0.000000 11 C 7.307063 7.978200 2.380468 2.655330 1.445285 12 C 8.495029 9.158400 3.653175 4.139249 2.387767 13 H 9.384291 10.076640 4.496367 4.762988 3.341377 14 H 8.459477 9.259406 3.944074 4.575742 2.653438 15 H 8.758604 9.238021 3.939308 4.563627 2.653402 16 H 7.568292 8.065708 2.632777 2.590861 2.067269 17 H 7.225593 8.093704 2.645857 2.615803 2.075385 18 H 4.492155 4.898100 2.193288 3.319397 2.499147 19 C 3.468132 2.975482 4.274170 5.004228 5.020196 20 H 4.227503 3.944128 3.672768 4.562527 4.207894 21 H 3.691586 3.308075 5.057131 5.872432 5.682177 22 H 3.935613 2.931232 4.931307 5.536023 5.725603 23 H 2.830209 3.216036 2.630587 2.556001 3.958070 11 12 13 14 15 11 C 0.000000 12 C 1.514052 0.000000 13 H 2.144925 1.092263 0.000000 14 H 2.160527 1.091413 1.769417 0.000000 15 H 2.164472 1.092206 1.769503 1.770183 0.000000 16 H 1.090583 2.171914 2.512150 3.077808 2.523888 17 H 1.092117 2.177197 2.515081 2.527265 3.085128 18 H 3.943395 4.667275 5.718894 4.635214 4.625955 19 C 6.411870 7.257558 8.286596 7.312580 7.089503 20 H 5.605692 6.335850 7.376998 6.412784 6.089571 21 H 7.114864 7.842888 8.905087 7.764486 7.671837 22 H 7.057147 7.934250 8.933914 8.097411 7.686757 23 H 4.949359 6.282425 7.091144 6.529420 6.508025 16 17 18 19 20 16 H 0.000000 17 H 1.760796 0.000000 18 H 4.393074 4.409056 0.000000 19 C 6.608516 6.851104 2.693553 0.000000 20 H 5.817883 6.159073 1.927060 1.087799 0.000000 21 H 7.429205 7.529653 3.207219 1.099790 1.778192 22 H 7.108701 7.553237 3.575652 1.088591 1.777088 23 H 4.970484 5.001888 3.084279 3.238689 3.353910 21 22 23 21 H 0.000000 22 H 1.765151 0.000000 23 H 4.114477 3.657884 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8505074 0.4703699 0.4333545 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4231802513 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.76D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.036617 0.059787 -0.021370 Rot= 0.999896 0.011814 0.000800 0.008198 Ang= 1.65 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 Symmetry not 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) = -479.898670943 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001960822 0.004452157 0.005598914 2 6 0.018344524 0.017688763 0.017616815 3 7 -0.013587079 -0.034355002 -0.010336458 4 6 -0.026924792 -0.005234443 -0.011643484 5 1 -0.004536078 -0.000883091 -0.002193042 6 1 -0.002845912 0.000234602 -0.001874689 7 1 0.003012960 0.002627386 0.005148600 8 6 -0.006325175 0.007877376 0.001218872 9 8 0.002786603 -0.004970333 0.000408091 10 8 0.002126886 -0.002407397 -0.000979173 11 6 0.000545455 -0.000663645 0.002138445 12 6 0.000272149 0.000134873 -0.000239567 13 1 -0.000097613 0.000114897 -0.000174503 14 1 0.000134500 -0.000110962 -0.000124136 15 1 0.000224622 0.000529352 0.000193460 16 1 -0.000662338 0.000471812 -0.000140594 17 1 0.000077414 -0.000650385 -0.000013018 18 1 0.000700113 0.001210360 -0.004609333 19 6 0.025687439 0.006398648 0.004446800 20 1 0.002539728 0.001623190 0.006025119 21 1 -0.002491027 0.000790432 -0.001066854 22 1 -0.002764988 -0.000102142 0.004016266 23 1 0.005743429 0.005223554 -0.013416529 ------------------------------------------------------------------- Cartesian Forces: Max 0.034355002 RMS 0.008227220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057153192 RMS 0.008497097 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.21D-02 DEPred=-1.39D-02 R=-8.69D-01 Trust test=-8.69D-01 RLast= 9.98D-01 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00251 0.00421 0.00487 0.00578 Eigenvalues --- 0.00607 0.01967 0.02161 0.02352 0.03109 Eigenvalues --- 0.05434 0.05612 0.05682 0.05810 0.07034 Eigenvalues --- 0.07325 0.07531 0.07701 0.07863 0.11128 Eigenvalues --- 0.11640 0.13531 0.13634 0.15251 0.15482 Eigenvalues --- 0.15870 0.16004 0.16041 0.16236 0.16553 Eigenvalues --- 0.17484 0.18245 0.18719 0.20139 0.21535 Eigenvalues --- 0.22374 0.24430 0.25319 0.27458 0.28261 Eigenvalues --- 0.30813 0.33366 0.33792 0.34207 0.34388 Eigenvalues --- 0.34508 0.34535 0.34563 0.34619 0.34651 Eigenvalues --- 0.34890 0.35227 0.35236 0.35520 0.36115 Eigenvalues --- 0.37099 0.38766 0.40010 0.45641 0.52216 Eigenvalues --- 0.58747 0.959681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.00037429D-03 EMin= 2.37025766D-03 Quartic linear search produced a step of -0.79359. Iteration 1 RMS(Cart)= 0.20360935 RMS(Int)= 0.02355190 Iteration 2 RMS(Cart)= 0.03953957 RMS(Int)= 0.00621304 Iteration 3 RMS(Cart)= 0.00124539 RMS(Int)= 0.00615453 Iteration 4 RMS(Cart)= 0.00000852 RMS(Int)= 0.00615453 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00615453 Iteration 1 RMS(Cart)= 0.00064195 RMS(Int)= 0.00022401 Iteration 2 RMS(Cart)= 0.00035958 RMS(Int)= 0.00025008 Iteration 3 RMS(Cart)= 0.00020140 RMS(Int)= 0.00028332 Iteration 4 RMS(Cart)= 0.00011280 RMS(Int)= 0.00030592 Iteration 5 RMS(Cart)= 0.00006318 RMS(Int)= 0.00031954 Iteration 6 RMS(Cart)= 0.00003538 RMS(Int)= 0.00032743 Iteration 7 RMS(Cart)= 0.00001982 RMS(Int)= 0.00033193 Iteration 8 RMS(Cart)= 0.00001110 RMS(Int)= 0.00033447 Iteration 9 RMS(Cart)= 0.00000622 RMS(Int)= 0.00033590 Iteration 10 RMS(Cart)= 0.00000348 RMS(Int)= 0.00033670 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00033715 Iteration 12 RMS(Cart)= 0.00000109 RMS(Int)= 0.00033740 Iteration 13 RMS(Cart)= 0.00000061 RMS(Int)= 0.00033754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 -0.00496 -0.00536 0.01135 0.00599 2.56404 R2 2.75859 -0.00087 0.00039 -0.01229 -0.01190 2.74669 R3 2.04212 -0.00069 0.00255 -0.00153 0.00102 2.04313 R4 2.63229 -0.00927 -0.03216 -0.02308 -0.05524 2.57705 R5 2.05168 0.00204 0.00515 -0.00340 0.00175 2.05343 R6 2.82692 -0.02999 -0.07862 0.01046 -0.06816 2.75876 R7 2.81834 -0.01006 -0.07201 -0.00087 -0.07288 2.74546 R8 2.07115 -0.00321 -0.00570 0.00116 -0.00453 2.06662 R9 2.05684 0.00017 0.00036 -0.00090 -0.00054 2.05629 R10 2.05660 0.00441 0.02167 -0.00529 0.01638 2.07297 R11 2.30469 -0.00557 -0.00916 0.00429 -0.00487 2.29982 R12 2.56692 0.00045 0.00802 0.00243 0.01045 2.57736 R13 2.73119 -0.00154 -0.01032 0.00066 -0.00965 2.72154 R14 2.86114 -0.00041 0.00124 -0.00033 0.00092 2.86206 R15 2.06090 0.00066 0.00253 0.00002 0.00255 2.06346 R16 2.06380 -0.00044 0.00014 -0.00044 -0.00030 2.06351 R17 2.06408 0.00022 0.00017 0.00026 0.00042 2.06450 R18 2.06247 0.00020 0.00043 0.00027 0.00070 2.06317 R19 2.06397 -0.00040 -0.00064 -0.00012 -0.00076 2.06321 R20 2.05564 -0.00627 -0.00025 -0.00223 -0.00248 2.05317 R21 2.07830 -0.00258 -0.01104 0.00227 -0.00876 2.06954 R22 2.05714 0.00483 0.01821 -0.00263 0.01558 2.07272 A1 2.08515 -0.00113 0.00640 -0.01032 -0.00392 2.08123 A2 2.12720 0.00406 0.00639 0.01245 0.01884 2.14604 A3 2.07050 -0.00290 -0.01275 -0.00234 -0.01509 2.05541 A4 2.22900 0.00565 -0.01900 0.04348 0.02515 2.25415 A5 2.08812 -0.01064 -0.04818 -0.00789 -0.05586 2.03226 A6 1.96005 0.00550 0.05056 -0.03239 0.01927 1.97932 A7 2.27096 -0.03959 -0.18422 0.02116 -0.15076 2.12019 A8 1.93802 0.05715 0.15831 0.02076 0.19087 2.12889 A9 2.07418 -0.01756 -0.00855 -0.04358 -0.04012 2.03407 A10 1.92659 -0.00651 -0.01571 -0.00081 -0.01640 1.91019 A11 1.93704 -0.00494 -0.01761 0.00763 -0.01000 1.92704 A12 1.90145 0.00894 0.06961 -0.00542 0.06412 1.96557 A13 1.88157 0.00396 -0.00238 -0.00356 -0.00577 1.87579 A14 1.90723 -0.00066 -0.02398 -0.00089 -0.02480 1.88243 A15 1.90971 -0.00086 -0.01240 0.00306 -0.00954 1.90017 A16 2.20512 0.00107 0.00577 -0.00024 0.00556 2.21068 A17 1.94890 -0.00431 -0.01223 0.00017 -0.01204 1.93686 A18 2.12915 0.00326 0.00624 0.00007 0.00634 2.13548 A19 2.02782 -0.00150 -0.00324 -0.00054 -0.00378 2.02404 A20 1.87723 0.00017 0.00381 -0.00130 0.00250 1.87973 A21 1.89205 0.00038 0.00675 0.00242 0.00916 1.90121 A22 1.90170 -0.00020 0.00193 -0.00127 0.00066 1.90236 A23 1.95424 0.00001 -0.00290 0.00102 -0.00188 1.95236 A24 1.96008 -0.00048 -0.00704 -0.00095 -0.00798 1.95210 A25 1.87711 0.00015 -0.00201 0.00015 -0.00185 1.87526 A26 1.91475 0.00005 0.00010 0.00036 0.00046 1.91521 A27 1.93730 0.00022 0.00008 0.00068 0.00076 1.93807 A28 1.94200 -0.00069 -0.00266 -0.00084 -0.00351 1.93849 A29 1.88930 -0.00004 0.00079 -0.00015 0.00064 1.88994 A30 1.88843 0.00027 0.00144 0.00006 0.00150 1.88993 A31 1.89057 0.00021 0.00037 -0.00011 0.00026 1.89083 A32 1.92328 0.00236 -0.00238 0.00935 0.00707 1.93035 A33 1.93871 0.00064 -0.01203 0.01385 0.00190 1.94061 A34 1.91553 -0.00016 0.03585 -0.01858 0.01728 1.93281 A35 1.89805 -0.00108 -0.01263 0.00132 -0.01115 1.88690 A36 1.91075 -0.00190 -0.01855 -0.00382 -0.02233 1.88842 A37 1.87674 0.00002 0.00863 -0.00244 0.00618 1.88292 D1 3.09175 0.00104 0.09973 0.00969 0.11164 -3.07979 D2 0.07738 -0.00451 -0.20660 -0.02148 -0.23037 -0.15299 D3 -0.02138 0.00005 0.09807 0.01806 0.11842 0.09703 D4 -3.03576 -0.00550 -0.20827 -0.01311 -0.22359 3.02384 D5 -0.01522 -0.00009 -0.01510 -0.00888 -0.02402 -0.03923 D6 3.13287 -0.00164 -0.04090 -0.00857 -0.04951 3.08336 D7 3.09885 0.00098 -0.01321 -0.01673 -0.02990 3.06895 D8 -0.03626 -0.00057 -0.03901 -0.01642 -0.05539 -0.09165 D9 2.51327 0.00348 -0.00000 0.00000 0.00000 2.51328 D10 -0.62056 0.00295 -0.25878 0.26278 0.00181 -0.61875 D11 -0.74780 0.00769 0.29981 0.03031 0.32897 -0.41883 D12 2.40156 0.00716 0.04103 0.29309 0.33077 2.73233 D13 -2.41866 0.00130 -0.20361 0.14736 -0.07162 -2.49027 D14 -0.33356 -0.00116 -0.22705 0.14730 -0.09530 -0.42886 D15 1.77025 0.00048 -0.20804 0.15235 -0.07099 1.69926 D16 0.71466 0.00212 0.04449 -0.13236 -0.07242 0.64225 D17 2.79976 -0.00034 0.02105 -0.13242 -0.09610 2.70366 D18 -1.37962 0.00131 0.04006 -0.12737 -0.07179 -1.45140 D19 0.20665 -0.00102 0.20763 -0.18306 0.00733 0.21398 D20 2.31131 -0.00038 0.18273 -0.16611 -0.00074 2.31057 D21 -1.89884 -0.00006 0.20909 -0.17237 0.01944 -1.87940 D22 -2.92816 -0.00131 -0.05374 0.04606 0.00967 -2.91849 D23 -0.82350 -0.00068 -0.07864 0.06301 0.00160 -0.82190 D24 1.24953 -0.00036 -0.05228 0.05676 0.02179 1.27131 D25 -3.13270 0.00082 0.01807 -0.00255 0.01552 -3.11718 D26 0.01506 -0.00065 -0.00643 -0.00226 -0.00869 0.00637 D27 -3.13052 -0.00035 -0.00470 0.00005 -0.00466 -3.13518 D28 -1.01423 -0.00002 -0.00204 0.00190 -0.00014 -1.01437 D29 1.02374 0.00025 0.00039 0.00272 0.00311 1.02685 D30 3.13778 0.00028 0.00597 0.00397 0.00994 -3.13547 D31 -1.05817 0.00039 0.00707 0.00444 0.01151 -1.04666 D32 1.04867 0.00034 0.00580 0.00420 0.00999 1.05866 D33 1.06090 -0.00030 -0.00304 0.00123 -0.00182 1.05909 D34 -3.13505 -0.00018 -0.00194 0.00171 -0.00024 -3.13529 D35 -1.02821 -0.00023 -0.00322 0.00146 -0.00176 -1.02997 D36 -1.05317 -0.00015 0.00660 0.00098 0.00759 -1.04558 D37 1.03406 -0.00003 0.00770 0.00145 0.00916 1.04323 D38 3.14090 -0.00008 0.00643 0.00121 0.00764 -3.13464 Item Value Threshold Converged? Maximum Force 0.057156 0.000450 NO RMS Force 0.008524 0.000300 NO Maximum Displacement 0.603897 0.001800 NO RMS Displacement 0.199636 0.001200 NO Predicted change in Energy=-3.270609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168844 -0.129974 0.077806 2 6 0 0.369451 0.582353 1.099482 3 7 0 1.178584 0.158598 2.112129 4 6 0 2.248300 1.002096 2.636954 5 1 0 3.114097 0.381015 2.883188 6 1 0 2.566122 1.722900 1.886297 7 1 0 1.952733 1.542249 3.544819 8 6 0 -0.947171 0.560896 -0.936846 9 8 0 -1.217036 1.747325 -0.962969 10 8 0 -1.343930 -0.299648 -1.917775 11 6 0 -2.098872 0.280593 -2.998281 12 6 0 -2.446597 -0.831221 -3.966154 13 1 0 -3.016421 -0.425116 -4.805147 14 1 0 -1.544919 -1.303454 -4.361078 15 1 0 -3.052036 -1.599165 -3.480620 16 1 0 -2.991835 0.758341 -2.590000 17 1 0 -1.498791 1.059672 -3.472955 18 1 0 -0.073718 -1.203789 -0.004790 19 6 0 1.031433 -1.154402 2.716372 20 1 0 0.372688 -1.778535 2.118904 21 1 0 1.998122 -1.662202 2.800099 22 1 0 0.605431 -1.072862 3.723808 23 1 0 0.307954 1.664330 1.020064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356831 0.000000 3 N 2.457093 1.363716 0.000000 4 C 3.697756 2.463753 1.459870 0.000000 5 H 4.348445 3.279517 2.095283 1.093607 0.000000 6 H 3.766141 2.597170 2.103164 1.088142 1.759182 7 H 4.395179 3.067223 2.136913 1.096971 1.770589 8 C 1.453484 2.424992 3.738574 4.814327 5.578434 9 O 2.388760 2.850930 4.209427 5.052065 5.951339 10 O 2.322060 3.580145 4.776316 5.945099 6.586847 11 C 3.654571 4.793259 6.072305 7.153624 7.859823 12 C 4.693988 5.965650 7.146132 8.306873 8.905298 13 H 5.660304 6.880680 8.110949 9.227084 9.866286 14 H 4.793155 6.085951 7.173387 8.287130 8.776290 15 H 4.809752 6.119062 7.229573 8.502048 9.079668 16 H 3.984416 4.994145 6.313644 7.405368 8.208566 17 H 3.973905 4.962392 6.258869 7.167635 7.882884 18 H 1.081180 2.146187 2.811709 4.151688 4.584124 19 C 3.074434 2.463509 1.452836 2.477409 2.592841 20 H 2.679009 2.571581 2.098095 3.393849 3.572550 21 H 3.801887 3.253106 2.111933 2.680987 2.329601 22 H 3.844719 3.111673 2.107725 2.861070 3.018908 23 H 2.081997 1.086629 2.053736 2.611097 3.604521 6 7 8 9 10 6 H 0.000000 7 H 1.777519 0.000000 8 C 4.654420 5.427507 0.000000 9 O 4.736158 5.514494 1.217014 0.000000 10 O 5.818090 6.640821 1.363882 2.262268 0.000000 11 C 6.906629 7.798682 2.377918 2.659217 1.440177 12 C 8.118009 9.022316 3.655540 4.144858 2.386274 13 H 8.975198 9.913877 4.496416 4.766510 3.339144 14 H 8.067786 9.101363 3.944423 4.578418 2.649105 15 H 8.450066 9.180032 3.945517 4.572176 2.654968 16 H 7.201284 7.918287 2.636768 2.602927 2.070463 17 H 6.759066 7.835500 2.642898 2.617687 2.071308 18 H 4.371553 4.924120 2.178478 3.306714 2.467878 19 C 3.364990 2.967666 4.494789 5.197421 5.277146 20 H 4.138274 3.944285 4.068486 4.945387 4.629110 21 H 3.551982 3.290163 5.251827 6.010224 5.940051 22 H 3.877762 2.947213 5.177010 5.765476 6.018748 23 H 2.419321 3.015724 2.573403 2.502978 3.900875 11 12 13 14 15 11 C 0.000000 12 C 1.514537 0.000000 13 H 2.145853 1.092488 0.000000 14 H 2.161778 1.091784 1.770309 0.000000 15 H 2.162097 1.091805 1.770320 1.770326 0.000000 16 H 1.091934 2.172048 2.511584 3.079170 2.520846 17 H 1.091960 2.171879 2.506498 2.524927 3.079293 18 H 3.907125 4.632684 5.684123 4.599088 4.594354 19 C 6.671977 7.540378 8.572644 7.533267 7.434732 20 H 6.044352 6.773013 7.826894 6.774443 6.566245 21 H 7.360776 8.138074 9.193247 7.997769 8.059498 22 H 7.370995 8.277003 9.288727 8.369143 8.096779 23 H 4.884121 6.219140 7.024979 6.418534 6.495851 16 17 18 19 20 16 H 0.000000 17 H 1.760565 0.000000 18 H 4.364478 4.379755 0.000000 19 C 6.928409 7.043574 2.937435 0.000000 20 H 6.318981 6.544214 2.244925 1.086489 0.000000 21 H 7.733813 7.680378 3.517111 1.095153 1.766239 22 H 7.493850 7.795437 3.792206 1.096837 1.768576 23 H 4.974131 4.880283 3.069545 3.368402 3.614548 21 22 23 21 H 0.000000 22 H 1.772046 0.000000 23 H 4.134128 3.858878 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8317241 0.4717934 0.4337462 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.8673739501 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.17D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.009862 0.022012 0.005396 Rot= 0.999964 0.005948 0.002121 0.005633 Ang= 0.97 deg. B after Tr= -0.046305 -0.037758 0.026419 Rot= 0.999976 -0.005908 0.001765 -0.003025 Ang= -0.79 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) = -479.914092554 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007247438 -0.002662091 0.011410000 2 6 0.020134513 0.007336592 -0.011616026 3 7 -0.002619143 -0.008248345 0.002809928 4 6 -0.007325526 0.001953522 0.002043976 5 1 -0.001318472 -0.000404242 -0.000871036 6 1 -0.001114279 0.000964180 -0.000517641 7 1 0.000092381 -0.000085535 0.000454478 8 6 -0.001775840 0.002228760 -0.001551603 9 8 0.000461393 -0.001203892 -0.000239417 10 8 0.000639444 -0.000033235 0.001053040 11 6 -0.000389276 0.000174592 -0.000365219 12 6 0.000066731 0.000060574 0.000094657 13 1 -0.000054207 -0.000015743 -0.000046457 14 1 -0.000005458 0.000064184 0.000007205 15 1 0.000039462 0.000062275 0.000024376 16 1 0.000035042 -0.000036223 0.000055545 17 1 0.000132579 -0.000092804 0.000061331 18 1 -0.000001514 -0.000153798 -0.000089441 19 6 0.003131946 -0.001228155 -0.001185163 20 1 -0.000857212 0.000384327 -0.000121191 21 1 -0.000452300 0.000332651 -0.000818690 22 1 0.000273387 0.000023032 0.000248415 23 1 -0.001846215 0.000579371 -0.000841065 ------------------------------------------------------------------- Cartesian Forces: Max 0.020134513 RMS 0.003743792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718303 RMS 0.001977419 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -3.34D-03 DEPred=-3.27D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 1.9660D+00 2.2493D+00 Trust test= 1.02D+00 RLast= 7.50D-01 DXMaxT set to 1.97D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00251 0.00415 0.00485 0.00540 Eigenvalues --- 0.00583 0.01851 0.02111 0.02162 0.03098 Eigenvalues --- 0.05416 0.05647 0.05710 0.05810 0.07047 Eigenvalues --- 0.07326 0.07434 0.07565 0.07733 0.11099 Eigenvalues --- 0.11676 0.13518 0.13642 0.15249 0.15514 Eigenvalues --- 0.16003 0.16022 0.16205 0.16349 0.16956 Eigenvalues --- 0.17623 0.18378 0.18783 0.21435 0.22328 Eigenvalues --- 0.23557 0.24602 0.25293 0.27495 0.28302 Eigenvalues --- 0.30819 0.33405 0.34014 0.34222 0.34395 Eigenvalues --- 0.34533 0.34539 0.34562 0.34619 0.34653 Eigenvalues --- 0.34881 0.35235 0.35336 0.35714 0.36116 Eigenvalues --- 0.37631 0.38819 0.44101 0.46127 0.52233 Eigenvalues --- 0.62047 0.962001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56291750D-03 EMin= 1.74963602D-03 Quartic linear search produced a step of 0.63010. Iteration 1 RMS(Cart)= 0.08623105 RMS(Int)= 0.03090571 Iteration 2 RMS(Cart)= 0.05877464 RMS(Int)= 0.00579851 Iteration 3 RMS(Cart)= 0.00285059 RMS(Int)= 0.00560822 Iteration 4 RMS(Cart)= 0.00000977 RMS(Int)= 0.00560822 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00560822 Iteration 1 RMS(Cart)= 0.00050668 RMS(Int)= 0.00018130 Iteration 2 RMS(Cart)= 0.00028020 RMS(Int)= 0.00020247 Iteration 3 RMS(Cart)= 0.00015497 RMS(Int)= 0.00022906 Iteration 4 RMS(Cart)= 0.00008571 RMS(Int)= 0.00024688 Iteration 5 RMS(Cart)= 0.00004741 RMS(Int)= 0.00025747 Iteration 6 RMS(Cart)= 0.00002622 RMS(Int)= 0.00026353 Iteration 7 RMS(Cart)= 0.00001450 RMS(Int)= 0.00026693 Iteration 8 RMS(Cart)= 0.00000802 RMS(Int)= 0.00026883 Iteration 9 RMS(Cart)= 0.00000444 RMS(Int)= 0.00026989 Iteration 10 RMS(Cart)= 0.00000245 RMS(Int)= 0.00027048 Iteration 11 RMS(Cart)= 0.00000136 RMS(Int)= 0.00027080 Iteration 12 RMS(Cart)= 0.00000075 RMS(Int)= 0.00027098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56404 -0.00378 0.00803 0.00155 0.00958 2.57362 R2 2.74669 0.00166 -0.00781 0.00191 -0.00590 2.74079 R3 2.04313 0.00016 -0.00138 -0.00072 -0.00210 2.04103 R4 2.57705 -0.00257 -0.00928 -0.01311 -0.02238 2.55467 R5 2.05343 0.00074 -0.00299 -0.00175 -0.00473 2.04870 R6 2.75876 -0.00528 0.01947 -0.00890 0.01057 2.76933 R7 2.74546 -0.00055 0.01126 -0.00672 0.00454 2.75000 R8 2.06662 -0.00101 0.00167 -0.00194 -0.00027 2.06635 R9 2.05629 0.00067 -0.00063 0.00044 -0.00019 2.05610 R10 2.07297 0.00031 -0.00688 -0.00243 -0.00931 2.06366 R11 2.29982 -0.00127 0.00420 -0.00013 0.00407 2.30390 R12 2.57736 -0.00089 0.00022 0.00063 0.00085 2.57821 R13 2.72154 0.00031 0.00211 0.00102 0.00313 2.72467 R14 2.86206 -0.00019 -0.00041 -0.00040 -0.00081 2.86125 R15 2.06346 -0.00002 -0.00040 -0.00029 -0.00070 2.06276 R16 2.06351 -0.00002 -0.00030 0.00004 -0.00025 2.06325 R17 2.06450 0.00006 0.00014 0.00026 0.00040 2.06490 R18 2.06317 -0.00003 0.00010 -0.00015 -0.00004 2.06313 R19 2.06321 -0.00005 0.00003 -0.00014 -0.00011 2.06311 R20 2.05317 0.00037 -0.00136 0.00104 -0.00033 2.05284 R21 2.06954 -0.00062 0.00324 0.00000 0.00324 2.07278 R22 2.07272 0.00012 -0.00464 -0.00086 -0.00549 2.06723 A1 2.08123 -0.00021 -0.00755 -0.00605 -0.01364 2.06759 A2 2.14604 0.00017 0.00680 0.00793 0.01468 2.16072 A3 2.05541 0.00004 0.00061 -0.00216 -0.00159 2.05382 A4 2.25415 -0.00290 0.03093 0.00022 0.03078 2.28493 A5 2.03226 0.00090 0.00305 -0.00308 -0.00023 2.03203 A6 1.97932 0.00305 -0.02800 0.00358 -0.02496 1.95436 A7 2.12019 -0.00608 0.05127 -0.02615 -0.00881 2.11138 A8 2.12889 0.00318 -0.00543 0.00601 -0.02802 2.10087 A9 2.03407 0.00290 -0.01849 0.01875 -0.02804 2.00602 A10 1.91019 -0.00160 0.00214 -0.00872 -0.00664 1.90355 A11 1.92704 -0.00081 0.00768 -0.00368 0.00401 1.93105 A12 1.96557 0.00051 -0.01486 -0.00032 -0.01521 1.95036 A13 1.87579 0.00129 -0.00175 0.00789 0.00612 1.88191 A14 1.88243 0.00062 0.00341 0.00269 0.00600 1.88843 A15 1.90017 0.00008 0.00384 0.00273 0.00661 1.90678 A16 2.21068 0.00047 -0.00108 0.00245 0.00136 2.21204 A17 1.93686 -0.00064 0.00213 -0.00065 0.00147 1.93833 A18 2.13548 0.00017 -0.00096 -0.00180 -0.00276 2.13272 A19 2.02404 -0.00046 0.00019 -0.00101 -0.00082 2.02322 A20 1.87973 0.00007 -0.00145 0.00049 -0.00096 1.87878 A21 1.90121 -0.00006 0.00041 0.00044 0.00085 1.90206 A22 1.90236 -0.00010 -0.00112 -0.00068 -0.00181 1.90055 A23 1.95236 0.00002 0.00112 -0.00002 0.00110 1.95347 A24 1.95210 0.00001 0.00056 -0.00048 0.00008 1.95218 A25 1.87526 0.00005 0.00043 0.00024 0.00067 1.87594 A26 1.91521 0.00008 0.00021 0.00137 0.00158 1.91679 A27 1.93807 -0.00005 0.00041 -0.00060 -0.00019 1.93788 A28 1.93849 -0.00008 -0.00009 -0.00064 -0.00073 1.93776 A29 1.88994 -0.00000 -0.00022 0.00001 -0.00022 1.88973 A30 1.88993 0.00000 -0.00020 -0.00013 -0.00033 1.88961 A31 1.89083 0.00006 -0.00013 -0.00001 -0.00014 1.89070 A32 1.93035 -0.00066 0.00635 -0.00823 -0.00204 1.92831 A33 1.94061 -0.00042 0.01075 0.00470 0.01539 1.95601 A34 1.93281 0.00024 -0.01758 0.00146 -0.01610 1.91671 A35 1.88690 0.00046 0.00300 0.00185 0.00464 1.89154 A36 1.88842 0.00010 0.00066 -0.00178 -0.00120 1.88721 A37 1.88292 0.00031 -0.00296 0.00209 -0.00077 1.88215 D1 -3.07979 -0.00328 -0.00884 -0.00150 -0.01138 -3.09118 D2 -0.15299 0.00355 0.01888 0.00325 0.02307 -0.12991 D3 0.09703 -0.00328 -0.00325 0.00821 0.00401 0.10104 D4 3.02384 0.00354 0.02448 0.01295 0.03847 3.06231 D5 -0.03923 0.00024 -0.00315 0.01822 0.01502 -0.02421 D6 3.08336 0.00008 0.00128 0.01820 0.01943 3.10279 D7 3.06895 0.00024 -0.00835 0.00923 0.00093 3.06988 D8 -0.09165 0.00008 -0.00392 0.00921 0.00534 -0.08631 D9 2.51328 0.00972 0.00000 0.00000 -0.00000 2.51327 D10 -0.61875 0.00878 0.20661 0.17884 0.38881 -0.22995 D11 -0.41883 0.00325 -0.03076 -0.00397 -0.03542 -0.45425 D12 2.73233 0.00232 0.17584 0.17487 0.35340 3.08572 D13 -2.49027 0.00012 0.11654 0.11955 0.23704 -2.25323 D14 -0.42886 0.00023 0.12023 0.12168 0.24286 -0.18600 D15 1.69926 0.00010 0.12045 0.12232 0.24364 1.94290 D16 0.64225 0.00101 -0.08095 -0.05008 -0.13192 0.51033 D17 2.70366 0.00112 -0.07726 -0.04794 -0.12611 2.57755 D18 -1.45140 0.00099 -0.07704 -0.04730 -0.12533 -1.57673 D19 0.21398 -0.00014 -0.16024 -0.15333 -0.30698 -0.09300 D20 2.31057 -0.00028 -0.14556 -0.15338 -0.29218 2.01839 D21 -1.87940 0.00000 -0.15376 -0.14667 -0.29387 -2.17327 D22 -2.91849 -0.00099 0.04876 0.01739 0.05947 -2.85902 D23 -0.82190 -0.00113 0.06344 0.01734 0.07427 -0.74764 D24 1.27131 -0.00084 0.05524 0.02405 0.07258 1.34389 D25 -3.11718 0.00007 -0.00457 0.00177 -0.00280 -3.11998 D26 0.00637 -0.00007 -0.00037 0.00180 0.00143 0.00780 D27 -3.13518 -0.00000 0.00080 -0.00014 0.00066 -3.13452 D28 -1.01437 0.00004 0.00153 0.00038 0.00191 -1.01246 D29 1.02685 0.00001 0.00165 0.00053 0.00218 1.02903 D30 -3.13547 0.00000 0.00152 0.00101 0.00253 -3.13293 D31 -1.04666 0.00001 0.00164 0.00153 0.00317 -1.04349 D32 1.05866 -0.00000 0.00169 0.00068 0.00237 1.06103 D33 1.05909 0.00001 0.00127 0.00017 0.00144 1.06053 D34 -3.13529 0.00003 0.00139 0.00069 0.00208 -3.13321 D35 -1.02997 0.00001 0.00144 -0.00016 0.00128 -1.02869 D36 -1.04558 -0.00007 -0.00046 0.00020 -0.00026 -1.04584 D37 1.04323 -0.00006 -0.00034 0.00072 0.00038 1.04361 D38 -3.13464 -0.00007 -0.00029 -0.00013 -0.00042 -3.13506 Item Value Threshold Converged? Maximum Force 0.006063 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.499597 0.001800 NO RMS Displacement 0.142885 0.001200 NO Predicted change in Energy=-2.371367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234474 -0.132719 0.136500 2 6 0 0.332394 0.603081 1.132510 3 7 0 1.050831 0.225143 2.213513 4 6 0 2.165394 1.041962 2.701510 5 1 0 3.047485 0.407109 2.822081 6 1 0 2.412010 1.822084 1.984272 7 1 0 1.939579 1.499068 3.667232 8 6 0 -0.904236 0.565993 -0.943675 9 8 0 -1.043410 1.771921 -1.056560 10 8 0 -1.372071 -0.310454 -1.878755 11 6 0 -2.034289 0.276420 -3.017145 12 6 0 -2.482014 -0.853264 -3.920404 13 1 0 -2.982551 -0.446360 -4.802381 14 1 0 -1.630218 -1.448888 -4.254497 15 1 0 -3.181459 -1.513760 -3.404229 16 1 0 -2.876186 0.876829 -2.667524 17 1 0 -1.338832 0.949515 -3.522484 18 1 0 -0.254974 -1.212524 0.124313 19 6 0 1.090547 -1.171955 2.618796 20 1 0 0.417450 -1.764831 2.006000 21 1 0 2.098420 -1.596704 2.535724 22 1 0 0.772596 -1.264890 3.661366 23 1 0 0.352753 1.677223 0.987145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361902 0.000000 3 N 2.468614 1.351871 0.000000 4 C 3.703852 2.452400 1.465464 0.000000 5 H 4.274929 3.203869 2.095256 1.093463 0.000000 6 H 3.773512 2.556613 2.110825 1.088044 1.762926 7 H 4.455929 3.132196 2.127453 1.092043 1.770342 8 C 1.450365 2.416852 3.729115 4.789212 5.460977 9 O 2.388603 2.837438 4.179922 4.995233 5.800172 10 O 2.320985 3.578752 4.785810 5.943191 6.491936 11 C 3.654067 4.788270 6.072922 7.136274 7.741969 12 C 4.693516 5.964376 7.160230 8.309033 8.810506 13 H 5.660640 6.878453 8.120459 9.220890 9.758185 14 H 4.791791 6.089521 7.198997 8.306445 8.683524 15 H 4.809237 6.116386 7.245349 8.508854 9.014235 16 H 3.982509 4.980982 6.298466 7.366907 8.089888 17 H 3.972279 4.958022 6.255946 7.143266 7.732237 18 H 1.080068 2.158213 2.852502 4.193189 4.561513 19 C 2.999581 2.436102 1.455237 2.462431 2.522771 20 H 2.565896 2.525317 2.098626 3.378925 3.507192 21 H 3.652660 3.150701 2.126121 2.644718 2.235619 22 H 3.836753 3.174619 2.096161 2.860556 2.945353 23 H 2.084304 1.084125 2.024804 2.574543 3.498824 6 7 8 9 10 6 H 0.000000 7 H 1.777607 0.000000 8 C 4.598709 5.497125 0.000000 9 O 4.603163 5.593469 1.219170 0.000000 10 O 5.812914 6.708157 1.364332 2.262809 0.000000 11 C 6.868248 7.871937 2.379107 2.657490 1.441834 12 C 8.122448 9.091544 3.655761 4.142798 2.386409 13 H 8.961349 9.987312 4.498206 4.765732 3.340614 14 H 8.121644 9.175385 3.943138 4.576544 2.647040 15 H 8.452852 9.236218 3.945307 4.569300 2.654977 16 H 7.106175 7.981723 2.637586 2.599127 2.072235 17 H 6.719714 7.920985 2.643145 2.616181 2.071345 18 H 4.447594 4.972029 2.173766 3.304996 2.464532 19 C 3.333639 2.992396 4.437434 5.169954 5.199484 20 H 4.104230 3.966057 3.984994 4.901225 4.517623 21 H 3.477147 3.299901 5.079313 5.841510 5.760762 22 H 3.876819 3.000224 5.231663 5.897366 6.016933 23 H 2.292551 3.119716 2.557913 2.476887 3.890920 11 12 13 14 15 11 C 0.000000 12 C 1.514107 0.000000 13 H 2.146783 1.092698 0.000000 14 H 2.161250 1.091762 1.770323 0.000000 15 H 2.161152 1.091749 1.770236 1.770173 0.000000 16 H 1.091565 2.172165 2.513912 3.078941 2.520088 17 H 1.091826 2.171455 2.507671 2.524497 3.078471 18 H 3.905339 4.631254 5.683220 4.595774 4.594090 19 C 6.605015 7.458277 8.496498 7.397392 7.392138 20 H 5.950606 6.660339 7.723498 6.594436 6.502750 21 H 7.170930 7.950766 8.999297 7.748012 7.947770 22 H 7.406534 8.261063 9.295489 8.274554 8.100562 23 H 4.867705 6.206715 7.010882 6.417130 6.477437 16 17 18 19 20 16 H 0.000000 17 H 1.760596 0.000000 18 H 4.362396 4.375875 0.000000 19 C 6.919369 6.936702 2.834523 0.000000 20 H 6.298272 6.404399 2.073148 1.086316 0.000000 21 H 7.611758 7.416186 3.391307 1.096869 1.770462 22 H 7.612845 7.808291 3.683665 1.093930 1.765306 23 H 4.941991 4.871116 3.076434 3.365181 3.590263 21 22 23 21 H 0.000000 22 H 1.770588 0.000000 23 H 4.020455 3.997969 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8601817 0.4777221 0.4352991 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.1290453718 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.71D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.009087 0.009967 0.024373 Rot= 0.999933 0.006901 0.004139 0.008283 Ang= 1.32 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 Symmetry not 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) = -479.916364543 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004262667 0.000902795 0.013566652 2 6 0.015106304 0.007620084 -0.016198912 3 7 0.004021590 -0.014875198 0.002547221 4 6 -0.006835023 0.000961184 0.000682719 5 1 -0.000306675 0.000766638 -0.000637761 6 1 -0.001271543 0.001303129 0.000003027 7 1 0.000197989 0.000580325 0.001510347 8 6 -0.002734138 0.004842085 -0.003263468 9 8 0.000608267 -0.003389240 -0.000049017 10 8 0.000178817 0.000378084 0.000572686 11 6 0.000423837 -0.000135400 0.000190221 12 6 -0.000093919 -0.000121490 -0.000026120 13 1 0.000018097 0.000042814 0.000094924 14 1 0.000017332 0.000051431 -0.000015300 15 1 0.000010695 -0.000020065 0.000005115 16 1 -0.000068366 -0.000010577 0.000171236 17 1 0.000068792 0.000008410 0.000009703 18 1 0.000392781 -0.000049016 -0.000375321 19 6 -0.000721988 -0.001108022 0.003106128 20 1 -0.000503180 0.000164140 0.000987585 21 1 -0.000927405 0.001466272 -0.001674140 22 1 0.000632191 -0.000930680 0.000727608 23 1 -0.003951790 0.001552297 -0.001935133 ------------------------------------------------------------------- Cartesian Forces: Max 0.016198912 RMS 0.004077841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008217706 RMS 0.002200868 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.27D-03 DEPred=-2.37D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-01 DXNew= 3.3064D+00 2.6656D+00 Trust test= 9.58D-01 RLast= 8.89D-01 DXMaxT set to 2.67D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00251 0.00407 0.00483 0.00583 Eigenvalues --- 0.00952 0.01749 0.02080 0.02162 0.03115 Eigenvalues --- 0.05420 0.05648 0.05710 0.05801 0.07003 Eigenvalues --- 0.07300 0.07437 0.07629 0.07742 0.11044 Eigenvalues --- 0.11403 0.13361 0.13630 0.15077 0.15474 Eigenvalues --- 0.16003 0.16008 0.16132 0.16203 0.16516 Eigenvalues --- 0.17473 0.17660 0.18532 0.20858 0.21624 Eigenvalues --- 0.22352 0.23513 0.24901 0.27035 0.28247 Eigenvalues --- 0.30790 0.33444 0.33980 0.34218 0.34362 Eigenvalues --- 0.34532 0.34556 0.34571 0.34619 0.34651 Eigenvalues --- 0.34964 0.35220 0.35315 0.35540 0.36112 Eigenvalues --- 0.37289 0.38975 0.40608 0.47593 0.52197 Eigenvalues --- 0.59373 0.961351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.89817849D-03 EMin= 2.10429865D-03 Quartic linear search produced a step of 0.01937. Iteration 1 RMS(Cart)= 0.06281039 RMS(Int)= 0.00315988 Iteration 2 RMS(Cart)= 0.00359600 RMS(Int)= 0.00061177 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00061173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061173 Iteration 1 RMS(Cart)= 0.00006654 RMS(Int)= 0.00002342 Iteration 2 RMS(Cart)= 0.00003652 RMS(Int)= 0.00002616 Iteration 3 RMS(Cart)= 0.00002004 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00001100 RMS(Int)= 0.00003184 Iteration 5 RMS(Cart)= 0.00000604 RMS(Int)= 0.00003317 Iteration 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003393 Iteration 7 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003435 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57362 -0.00704 0.00019 -0.01300 -0.01281 2.56081 R2 2.74079 0.00324 -0.00011 0.01820 0.01808 2.75888 R3 2.04103 0.00005 -0.00004 -0.00199 -0.00203 2.03901 R4 2.55467 0.00603 -0.00043 0.03001 0.02958 2.58424 R5 2.04870 0.00172 -0.00009 0.00076 0.00067 2.04937 R6 2.76933 -0.00372 0.00020 0.00681 0.00701 2.77634 R7 2.75000 0.00123 0.00009 0.01317 0.01326 2.76326 R8 2.06635 -0.00076 -0.00001 -0.00064 -0.00064 2.06570 R9 2.05610 0.00064 -0.00000 0.00248 0.00247 2.05858 R10 2.06366 0.00154 -0.00018 -0.00122 -0.00140 2.06227 R11 2.30390 -0.00342 0.00008 -0.00552 -0.00544 2.29846 R12 2.57821 -0.00100 0.00002 -0.00242 -0.00240 2.57582 R13 2.72467 -0.00059 0.00006 0.00045 0.00051 2.72519 R14 2.86125 0.00001 -0.00002 -0.00015 -0.00017 2.86108 R15 2.06276 0.00010 -0.00001 -0.00013 -0.00014 2.06262 R16 2.06325 0.00004 -0.00000 0.00041 0.00041 2.06366 R17 2.06490 -0.00007 0.00001 0.00003 0.00003 2.06494 R18 2.06313 -0.00001 -0.00000 -0.00015 -0.00015 2.06298 R19 2.06311 0.00001 -0.00000 -0.00009 -0.00009 2.06301 R20 2.05284 -0.00034 -0.00001 0.00011 0.00010 2.05294 R21 2.07278 -0.00129 0.00006 -0.00002 0.00004 2.07283 R22 2.06723 0.00059 -0.00011 -0.00107 -0.00118 2.06605 A1 2.06759 0.00083 -0.00026 -0.00407 -0.00437 2.06322 A2 2.16072 -0.00029 0.00028 0.00807 0.00833 2.16904 A3 2.05382 -0.00053 -0.00003 -0.00336 -0.00343 2.05040 A4 2.28493 -0.00419 0.00060 -0.01492 -0.01667 2.26826 A5 2.03203 -0.00082 -0.00000 0.00988 0.00752 2.03955 A6 1.95436 0.00577 -0.00048 0.02323 0.02041 1.97477 A7 2.11138 -0.00790 -0.00017 -0.04023 -0.04176 2.06962 A8 2.10087 0.00445 -0.00054 0.01615 0.01297 2.11384 A9 2.00602 0.00418 -0.00054 -0.00791 -0.01051 1.99551 A10 1.90355 0.00063 -0.00013 0.00409 0.00395 1.90750 A11 1.93105 -0.00103 0.00008 -0.00205 -0.00203 1.92902 A12 1.95036 0.00059 -0.00029 -0.01720 -0.01755 1.93281 A13 1.88191 0.00044 0.00012 0.01128 0.01138 1.89329 A14 1.88843 -0.00020 0.00012 0.00601 0.00613 1.89456 A15 1.90678 -0.00041 0.00013 -0.00091 -0.00088 1.90590 A16 2.21204 0.00072 0.00003 0.00351 0.00354 2.21558 A17 1.93833 -0.00095 0.00003 -0.00508 -0.00505 1.93328 A18 2.13272 0.00023 -0.00005 0.00161 0.00156 2.13428 A19 2.02322 -0.00033 -0.00002 -0.00080 -0.00082 2.02240 A20 1.87878 0.00009 -0.00002 0.00131 0.00129 1.88007 A21 1.90206 -0.00016 0.00002 -0.00019 -0.00017 1.90189 A22 1.90055 -0.00001 -0.00004 -0.00117 -0.00121 1.89934 A23 1.95347 0.00001 0.00002 -0.00012 -0.00010 1.95336 A24 1.95218 0.00002 0.00000 -0.00047 -0.00047 1.95171 A25 1.87594 0.00004 0.00001 0.00059 0.00061 1.87654 A26 1.91679 -0.00011 0.00003 0.00072 0.00075 1.91754 A27 1.93788 -0.00003 -0.00000 -0.00091 -0.00092 1.93696 A28 1.93776 0.00004 -0.00001 -0.00035 -0.00036 1.93739 A29 1.88973 0.00005 -0.00000 0.00030 0.00029 1.89002 A30 1.88961 0.00003 -0.00001 0.00003 0.00002 1.88963 A31 1.89070 0.00002 -0.00000 0.00024 0.00024 1.89093 A32 1.92831 0.00044 -0.00004 -0.00044 -0.00048 1.92784 A33 1.95601 -0.00264 0.00030 -0.00426 -0.00396 1.95204 A34 1.91671 0.00191 -0.00031 0.00117 0.00085 1.91756 A35 1.89154 0.00054 0.00009 0.00734 0.00743 1.89897 A36 1.88721 -0.00068 -0.00002 -0.00534 -0.00537 1.88185 A37 1.88215 0.00047 -0.00001 0.00155 0.00154 1.88369 D1 -3.09118 -0.00320 -0.00022 -0.05026 -0.05023 -3.14140 D2 -0.12991 0.00320 0.00045 0.08964 0.08989 -0.04003 D3 0.10104 -0.00340 0.00008 -0.06535 -0.06507 0.03598 D4 3.06231 0.00300 0.00075 0.07456 0.07505 3.13735 D5 -0.02421 0.00019 0.00029 0.02204 0.02236 -0.00185 D6 3.10279 -0.00002 0.00038 0.02541 0.02582 3.12861 D7 3.06988 0.00038 0.00002 0.03654 0.03653 3.10641 D8 -0.08631 0.00017 0.00010 0.03991 0.03999 -0.04632 D9 2.51327 0.00822 -0.00000 0.00000 0.00000 2.51328 D10 -0.22995 0.00513 0.00753 0.09566 0.10304 -0.12690 D11 -0.45425 0.00252 -0.00069 -0.13417 -0.13505 -0.58930 D12 3.08572 -0.00057 0.00685 -0.03851 -0.03201 3.05371 D13 -2.25323 -0.00068 0.00459 0.14090 0.14468 -2.10855 D14 -0.18600 -0.00036 0.00470 0.15600 0.15987 -0.02614 D15 1.94290 -0.00121 0.00472 0.14147 0.14542 2.08832 D16 0.51033 0.00250 -0.00256 0.05586 0.05410 0.56443 D17 2.57755 0.00282 -0.00244 0.07096 0.06929 2.64685 D18 -1.57673 0.00197 -0.00243 0.05643 0.05485 -1.52188 D19 -0.09300 -0.00039 -0.00595 -0.18901 -0.19561 -0.28861 D20 2.01839 -0.00119 -0.00566 -0.18285 -0.18917 1.82922 D21 -2.17327 -0.00102 -0.00569 -0.18288 -0.18923 -2.36249 D22 -2.85902 -0.00065 0.00115 -0.09133 -0.08952 -2.94854 D23 -0.74764 -0.00145 0.00144 -0.08517 -0.08308 -0.83072 D24 1.34389 -0.00128 0.00141 -0.08519 -0.08313 1.26076 D25 -3.11998 0.00006 -0.00005 -0.00434 -0.00439 -3.12437 D26 0.00780 -0.00013 0.00003 -0.00113 -0.00110 0.00670 D27 -3.13452 0.00003 0.00001 -0.00054 -0.00052 -3.13505 D28 -1.01246 0.00001 0.00004 -0.00001 0.00002 -1.01243 D29 1.02903 -0.00003 0.00004 -0.00007 -0.00002 1.02901 D30 -3.13293 -0.00007 0.00005 0.00038 0.00043 -3.13251 D31 -1.04349 -0.00010 0.00006 0.00064 0.00070 -1.04279 D32 1.06103 -0.00007 0.00005 0.00009 0.00014 1.06117 D33 1.06053 0.00005 0.00003 -0.00016 -0.00013 1.06040 D34 -3.13321 0.00003 0.00004 0.00010 0.00014 -3.13307 D35 -1.02869 0.00006 0.00002 -0.00044 -0.00042 -1.02911 D36 -1.04584 -0.00002 -0.00001 -0.00050 -0.00051 -1.04635 D37 1.04361 -0.00004 0.00001 -0.00024 -0.00024 1.04337 D38 -3.13506 -0.00001 -0.00001 -0.00079 -0.00080 -3.13586 Item Value Threshold Converged? Maximum Force 0.007491 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.235037 0.001800 NO RMS Displacement 0.062890 0.001200 NO Predicted change in Energy=-1.867272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211306 -0.116199 0.130705 2 6 0 0.346171 0.624604 1.119028 3 7 0 1.013571 0.227399 2.244606 4 6 0 2.144700 1.038879 2.714205 5 1 0 3.047219 0.422493 2.735282 6 1 0 2.316345 1.879537 2.042998 7 1 0 1.958168 1.415902 3.721183 8 6 0 -0.870691 0.583331 -0.968056 9 8 0 -0.984142 1.786521 -1.105269 10 8 0 -1.360849 -0.302909 -1.880342 11 6 0 -2.017556 0.273364 -3.027649 12 6 0 -2.493480 -0.864354 -3.905910 13 1 0 -2.990136 -0.465421 -4.793724 14 1 0 -1.655539 -1.483806 -4.231340 15 1 0 -3.203596 -1.499511 -3.372881 16 1 0 -2.844881 0.898138 -2.686267 17 1 0 -1.310330 0.921047 -3.550039 18 1 0 -0.228806 -1.194952 0.115948 19 6 0 1.086869 -1.183615 2.621242 20 1 0 0.335759 -1.758688 2.087087 21 1 0 2.074913 -1.611266 2.411348 22 1 0 0.893320 -1.292996 3.691706 23 1 0 0.299026 1.702504 1.009447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355121 0.000000 3 N 2.467177 1.367524 0.000000 4 C 3.682315 2.439451 1.469175 0.000000 5 H 4.206185 3.154170 2.101082 1.093122 0.000000 6 H 3.745510 2.512004 2.113629 1.089352 1.770991 7 H 4.466037 3.161629 2.117801 1.091304 1.773384 8 C 1.459934 2.416273 3.741434 4.781125 5.393570 9 O 2.396926 2.840296 4.200402 4.993696 5.732562 10 O 2.323923 3.573572 4.788976 5.932885 6.423492 11 C 3.659167 4.785970 6.081655 7.132972 7.673693 12 C 4.697054 5.960757 7.163811 8.304272 8.744184 13 H 5.665144 6.876027 8.126978 9.219461 9.691439 14 H 4.794121 6.089226 7.210427 8.309414 8.618801 15 H 4.810662 6.106550 7.233456 8.491190 8.948544 16 H 3.987472 4.973721 6.296908 7.353967 8.020989 17 H 3.978896 4.963070 6.281686 7.154850 7.664336 18 H 1.078995 2.155818 2.845658 4.168270 4.495484 19 C 3.004564 2.464739 1.462255 2.463154 2.536841 20 H 2.612370 2.572417 2.104468 3.389975 3.539735 21 H 3.558561 3.107693 2.129540 2.668306 2.277386 22 H 3.909703 3.255033 2.102418 2.821188 2.914950 23 H 2.083340 1.084480 2.052346 2.598674 3.488480 6 7 8 9 10 6 H 0.000000 7 H 1.777513 0.000000 8 C 4.572067 5.539367 0.000000 9 O 4.562176 5.664732 1.216291 0.000000 10 O 5.803225 6.734038 1.363063 2.260169 0.000000 11 C 6.861047 7.915713 2.377668 2.655775 1.442106 12 C 8.127292 9.120816 3.655164 4.141115 2.387677 13 H 8.966513 10.026402 4.497518 4.764448 3.341974 14 H 8.152010 9.203793 3.941835 4.573635 2.647368 15 H 8.439162 9.244955 3.945106 4.567937 2.656172 16 H 7.068759 8.024511 2.636053 2.598294 2.072289 17 H 6.734504 7.987404 2.640827 2.613876 2.070872 18 H 4.432133 4.959550 2.179305 3.309242 2.462201 19 C 3.350952 2.954069 4.453897 5.195929 5.199155 20 H 4.142626 3.921799 4.034164 4.949928 4.553928 21 H 3.518476 3.300461 4.991314 5.767961 5.651094 22 H 3.848144 2.910825 5.324071 6.001605 6.091737 23 H 2.273575 3.191927 2.555642 2.474996 3.889440 11 12 13 14 15 11 C 0.000000 12 C 1.514017 0.000000 13 H 2.147262 1.092717 0.000000 14 H 2.160457 1.091682 1.770462 0.000000 15 H 2.160777 1.091699 1.770227 1.770219 0.000000 16 H 1.091490 2.171956 2.514312 3.078221 2.519689 17 H 1.092041 2.171209 2.508146 2.523224 3.078139 18 H 3.903560 4.627460 5.679969 4.584530 4.595004 19 C 6.608344 7.451479 8.492320 7.387070 7.378170 20 H 5.985637 6.687334 7.751109 6.630486 6.511947 21 H 7.062778 7.831721 8.881484 7.619569 7.831504 22 H 7.488419 8.329341 9.368492 8.325128 8.169196 23 H 4.868999 6.208671 7.013936 6.437294 6.459572 16 17 18 19 20 16 H 0.000000 17 H 1.761100 0.000000 18 H 4.367755 4.368822 0.000000 19 C 6.925460 6.947004 2.829775 0.000000 20 H 6.321400 6.455058 2.126481 1.086368 0.000000 21 H 7.515794 7.308257 3.278613 1.096892 1.775257 22 H 7.710626 7.886757 3.748977 1.093307 1.761405 23 H 4.918279 4.897920 3.077693 3.398273 3.625259 21 22 23 21 H 0.000000 22 H 1.771095 0.000000 23 H 4.012501 4.064568 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8312216 0.4784060 0.4347343 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.6900195138 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.97D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.007780 0.003550 -0.002357 Rot= 0.999978 0.003530 0.001902 0.005343 Ang= 0.77 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 Symmetry not 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) = -479.918292401 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005002967 0.004052832 0.005441816 2 6 0.009338310 -0.001411504 -0.001427397 3 7 0.002889890 -0.007676835 -0.004992517 4 6 -0.008863526 -0.000126307 0.001945626 5 1 0.000971875 0.001050516 -0.000825177 6 1 -0.000837732 -0.000048815 0.000896509 7 1 0.001467486 0.000669890 0.001947971 8 6 -0.001450201 -0.000523977 -0.000394865 9 8 0.000560291 -0.001027105 0.000584488 10 8 0.000073163 0.000297176 0.000083398 11 6 0.000505532 0.000056885 -0.000241108 12 6 -0.000015213 -0.000219526 0.000146839 13 1 0.000069351 0.000089081 0.000158704 14 1 -0.000001097 -0.000021980 -0.000085006 15 1 -0.000014033 -0.000068352 -0.000016730 16 1 -0.000056151 0.000027282 0.000208571 17 1 -0.000088929 -0.000016981 0.000072216 18 1 0.001150723 -0.000718898 -0.000149233 19 6 -0.001337494 0.003548054 -0.000169568 20 1 -0.000612875 0.000341601 0.000304967 21 1 -0.000765090 0.000446092 -0.001678041 22 1 0.000876956 0.000612393 0.000532526 23 1 0.001141730 0.000668477 -0.002343988 ------------------------------------------------------------------- Cartesian Forces: Max 0.009338310 RMS 0.002351320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163869 RMS 0.001523860 Search for a local minimum. Step number 8 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.93D-03 DEPred=-1.87D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 4.4830D+00 1.5579D+00 Trust test= 1.03D+00 RLast= 5.19D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00251 0.00400 0.00489 0.00583 Eigenvalues --- 0.00771 0.01981 0.02161 0.02827 0.03069 Eigenvalues --- 0.05414 0.05651 0.05714 0.05799 0.07026 Eigenvalues --- 0.07278 0.07453 0.07702 0.07744 0.10973 Eigenvalues --- 0.11304 0.13461 0.13639 0.14880 0.15498 Eigenvalues --- 0.15664 0.16004 0.16031 0.16222 0.16443 Eigenvalues --- 0.17295 0.17434 0.18352 0.19270 0.21927 Eigenvalues --- 0.22342 0.23467 0.24814 0.27004 0.28241 Eigenvalues --- 0.30778 0.33249 0.33959 0.34166 0.34347 Eigenvalues --- 0.34534 0.34550 0.34596 0.34618 0.34659 Eigenvalues --- 0.34898 0.35247 0.35300 0.35460 0.36143 Eigenvalues --- 0.38462 0.38918 0.40238 0.51121 0.52264 Eigenvalues --- 0.59099 0.958691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.59788513D-03 EMin= 1.53206563D-03 Quartic linear search produced a step of 0.49928. Iteration 1 RMS(Cart)= 0.09009812 RMS(Int)= 0.01681381 Iteration 2 RMS(Cart)= 0.02595960 RMS(Int)= 0.00079346 Iteration 3 RMS(Cart)= 0.00064894 RMS(Int)= 0.00056381 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00056381 Iteration 1 RMS(Cart)= 0.00013370 RMS(Int)= 0.00004588 Iteration 2 RMS(Cart)= 0.00007255 RMS(Int)= 0.00005126 Iteration 3 RMS(Cart)= 0.00003937 RMS(Int)= 0.00005787 Iteration 4 RMS(Cart)= 0.00002136 RMS(Int)= 0.00006220 Iteration 5 RMS(Cart)= 0.00001159 RMS(Int)= 0.00006472 Iteration 6 RMS(Cart)= 0.00000629 RMS(Int)= 0.00006613 Iteration 7 RMS(Cart)= 0.00000341 RMS(Int)= 0.00006691 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00006733 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00006757 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56081 -0.00353 -0.00640 -0.00901 -0.01540 2.54540 R2 2.75888 -0.00088 0.00903 0.00016 0.00919 2.76807 R3 2.03901 0.00070 -0.00101 0.00174 0.00073 2.03974 R4 2.58424 -0.00436 0.01477 -0.00281 0.01196 2.59621 R5 2.04937 0.00085 0.00034 0.00270 0.00303 2.05241 R6 2.77634 -0.00347 0.00350 -0.00029 0.00321 2.77955 R7 2.76326 -0.00513 0.00662 -0.00397 0.00265 2.76591 R8 2.06570 0.00019 -0.00032 0.00210 0.00178 2.06748 R9 2.05858 -0.00072 0.00123 -0.00244 -0.00120 2.05737 R10 2.06227 0.00178 -0.00070 0.00283 0.00213 2.06440 R11 2.29846 -0.00113 -0.00272 -0.00028 -0.00299 2.29546 R12 2.57582 -0.00048 -0.00120 -0.00471 -0.00591 2.56991 R13 2.72519 -0.00044 0.00026 0.00277 0.00303 2.72821 R14 2.86108 0.00004 -0.00008 -0.00142 -0.00151 2.85957 R15 2.06262 0.00012 -0.00007 -0.00010 -0.00017 2.06245 R16 2.06366 -0.00010 0.00020 -0.00071 -0.00051 2.06315 R17 2.06494 -0.00013 0.00002 -0.00011 -0.00010 2.06484 R18 2.06298 0.00004 -0.00008 0.00005 -0.00002 2.06296 R19 2.06301 0.00004 -0.00005 -0.00013 -0.00018 2.06283 R20 2.05294 0.00009 0.00005 -0.00001 0.00004 2.05298 R21 2.07283 -0.00054 0.00002 0.00095 0.00097 2.07379 R22 2.06605 0.00030 -0.00059 -0.00183 -0.00242 2.06363 A1 2.06322 0.00188 -0.00218 0.00779 0.00554 2.06876 A2 2.16904 -0.00139 0.00416 -0.00377 0.00032 2.16936 A3 2.05040 -0.00048 -0.00171 -0.00366 -0.00544 2.04495 A4 2.26826 -0.00282 -0.00832 -0.00995 -0.01986 2.24840 A5 2.03955 0.00009 0.00375 -0.00543 -0.00326 2.03629 A6 1.97477 0.00280 0.01019 0.01503 0.02361 1.99838 A7 2.06962 -0.00083 -0.02085 0.00137 -0.02154 2.04809 A8 2.11384 -0.00205 0.00647 -0.02116 -0.01758 2.09626 A9 1.99551 0.00372 -0.00525 -0.00301 -0.01106 1.98445 A10 1.90750 0.00129 0.00197 0.01300 0.01496 1.92246 A11 1.92902 -0.00103 -0.00102 -0.00392 -0.00500 1.92402 A12 1.93281 0.00228 -0.00876 0.00214 -0.00667 1.92614 A13 1.89329 -0.00061 0.00568 -0.00491 0.00075 1.89404 A14 1.89456 -0.00116 0.00306 -0.00213 0.00094 1.89550 A15 1.90590 -0.00082 -0.00044 -0.00431 -0.00486 1.90104 A16 2.21558 -0.00071 0.00177 -0.00411 -0.00234 2.21324 A17 1.93328 -0.00002 -0.00252 -0.00142 -0.00395 1.92933 A18 2.13428 0.00073 0.00078 0.00549 0.00627 2.14055 A19 2.02240 0.00015 -0.00041 -0.00114 -0.00154 2.02086 A20 1.88007 -0.00019 0.00064 -0.00225 -0.00161 1.87846 A21 1.90189 -0.00011 -0.00009 -0.00150 -0.00159 1.90030 A22 1.89934 0.00013 -0.00060 -0.00202 -0.00263 1.89671 A23 1.95336 0.00011 -0.00005 0.00215 0.00210 1.95546 A24 1.95171 0.00010 -0.00023 0.00191 0.00168 1.95339 A25 1.87654 -0.00003 0.00030 0.00151 0.00181 1.87835 A26 1.91754 -0.00025 0.00038 -0.00152 -0.00115 1.91639 A27 1.93696 0.00011 -0.00046 0.00118 0.00072 1.93769 A28 1.93739 0.00011 -0.00018 -0.00006 -0.00024 1.93716 A29 1.89002 0.00004 0.00015 -0.00023 -0.00008 1.88994 A30 1.88963 0.00005 0.00001 0.00011 0.00012 1.88975 A31 1.89093 -0.00006 0.00012 0.00052 0.00064 1.89157 A32 1.92784 -0.00027 -0.00024 -0.00183 -0.00209 1.92575 A33 1.95204 -0.00098 -0.00198 -0.00002 -0.00200 1.95004 A34 1.91756 -0.00037 0.00043 -0.01318 -0.01278 1.90478 A35 1.89897 0.00024 0.00371 0.00168 0.00539 1.90437 A36 1.88185 0.00058 -0.00268 0.00598 0.00326 1.88511 A37 1.88369 0.00088 0.00077 0.00793 0.00868 1.89237 D1 -3.14140 -0.00184 -0.02508 -0.02091 -0.04554 3.09624 D2 -0.04003 0.00052 0.04488 -0.03207 0.01240 -0.02762 D3 0.03598 -0.00208 -0.03249 -0.03302 -0.06510 -0.02913 D4 3.13735 0.00028 0.03747 -0.04418 -0.00716 3.13019 D5 -0.00185 -0.00001 0.01116 -0.01699 -0.00580 -0.00765 D6 3.12861 -0.00033 0.01289 -0.02046 -0.00754 3.12107 D7 3.10641 0.00019 0.01824 -0.00574 0.01247 3.11888 D8 -0.04632 -0.00014 0.01997 -0.00921 0.01073 -0.03559 D9 2.51328 0.00616 0.00000 0.00000 -0.00000 2.51328 D10 -0.12690 0.00325 0.05145 0.05179 0.10275 -0.02415 D11 -0.58930 0.00392 -0.06743 0.01118 -0.05643 -0.64572 D12 3.05371 0.00101 -0.01598 0.06297 0.04632 3.10003 D13 -2.10855 0.00084 0.07223 0.16678 0.23855 -1.87000 D14 -0.02614 0.00026 0.07982 0.16647 0.24580 0.21966 D15 2.08832 0.00005 0.07261 0.15985 0.23205 2.32037 D16 0.56443 0.00205 0.02701 0.11318 0.14063 0.70506 D17 2.64685 0.00147 0.03460 0.11286 0.14788 2.79472 D18 -1.52188 0.00126 0.02739 0.10625 0.13413 -1.38775 D19 -0.28861 0.00004 -0.09766 -0.18861 -0.28662 -0.57523 D20 1.82922 -0.00051 -0.09445 -0.18775 -0.28257 1.54665 D21 -2.36249 -0.00028 -0.09448 -0.18662 -0.28147 -2.64396 D22 -2.94854 -0.00162 -0.04470 -0.14032 -0.18464 -3.13318 D23 -0.83072 -0.00217 -0.04148 -0.13946 -0.18059 -1.01130 D24 1.26076 -0.00194 -0.04151 -0.13833 -0.17949 1.08127 D25 -3.12437 0.00017 -0.00219 0.00110 -0.00109 -3.12546 D26 0.00670 -0.00014 -0.00055 -0.00225 -0.00280 0.00389 D27 -3.13505 0.00005 -0.00026 0.00142 0.00116 -3.13389 D28 -1.01243 -0.00000 0.00001 0.00179 0.00180 -1.01063 D29 1.02901 -0.00003 -0.00001 0.00163 0.00162 1.03062 D30 -3.13251 -0.00011 0.00021 -0.00301 -0.00279 -3.13530 D31 -1.04279 -0.00016 0.00035 -0.00353 -0.00318 -1.04596 D32 1.06117 -0.00008 0.00007 -0.00212 -0.00205 1.05913 D33 1.06040 0.00009 -0.00006 -0.00099 -0.00105 1.05935 D34 -3.13307 0.00004 0.00007 -0.00151 -0.00143 -3.13450 D35 -1.02911 0.00011 -0.00021 -0.00010 -0.00030 -1.02941 D36 -1.04635 -0.00002 -0.00025 -0.00580 -0.00606 -1.05241 D37 1.04337 -0.00007 -0.00012 -0.00632 -0.00644 1.03693 D38 -3.13586 0.00001 -0.00040 -0.00491 -0.00531 -3.14117 Item Value Threshold Converged? Maximum Force 0.005128 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.471978 0.001800 NO RMS Displacement 0.106575 0.001200 NO Predicted change in Energy=-1.901272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208963 -0.080759 0.145024 2 6 0 0.354436 0.663406 1.116171 3 7 0 0.970247 0.247964 2.271878 4 6 0 2.132340 1.022111 2.734170 5 1 0 3.053394 0.456273 2.565465 6 1 0 2.199388 1.962339 2.189400 7 1 0 2.045739 1.236687 3.801813 8 6 0 -0.859675 0.605381 -0.973644 9 8 0 -0.961291 1.805504 -1.131415 10 8 0 -1.347729 -0.295936 -1.867432 11 6 0 -1.996711 0.261209 -3.030491 12 6 0 -2.474013 -0.892391 -3.885608 13 1 0 -2.966976 -0.509262 -4.782335 14 1 0 -1.637798 -1.521441 -4.196713 15 1 0 -3.187983 -1.513368 -3.341333 16 1 0 -2.821131 0.897523 -2.704009 17 1 0 -1.281509 0.893043 -3.560810 18 1 0 -0.227776 -1.159962 0.139356 19 6 0 1.049522 -1.178593 2.589602 20 1 0 0.170767 -1.697716 2.217382 21 1 0 1.948097 -1.640829 2.161588 22 1 0 1.080790 -1.302603 3.674114 23 1 0 0.311583 1.741419 0.991135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346969 0.000000 3 N 2.453998 1.373854 0.000000 4 C 3.660833 2.430542 1.470876 0.000000 5 H 4.097550 3.070461 2.114021 1.094063 0.000000 6 H 3.762164 2.498579 2.111083 1.088715 1.771719 7 H 4.493490 3.225187 2.115409 1.092431 1.775661 8 C 1.464798 2.417594 3.742964 4.782646 5.278223 9 O 2.398601 2.843795 4.211790 5.012685 5.621837 10 O 2.322299 3.566454 4.775221 5.918013 6.291763 11 C 3.660175 4.783770 6.076030 7.131574 7.540314 12 C 4.694166 5.953018 7.146886 8.288864 8.601597 13 H 5.662960 6.870174 8.114003 9.211187 9.548156 14 H 4.792475 6.080237 7.195510 8.289797 8.464378 15 H 4.804333 6.095607 7.204257 8.464410 8.816153 16 H 3.987160 4.973210 6.289351 7.357050 7.903930 17 H 3.978926 4.960162 6.285443 7.162249 7.517540 18 H 1.079382 2.148909 2.822263 4.130938 4.389112 19 C 2.960571 2.459085 1.463659 2.456927 2.586286 20 H 2.655826 2.611761 2.104236 3.392977 3.615296 21 H 3.339649 2.990343 2.129764 2.730027 2.404711 22 H 3.951056 3.306941 2.093501 2.719108 2.865993 23 H 2.075381 1.086086 2.074741 2.621208 3.412865 6 7 8 9 10 6 H 0.000000 7 H 1.774840 0.000000 8 C 4.604785 5.625386 0.000000 9 O 4.587189 5.805388 1.214707 0.000000 10 O 5.842922 6.782692 1.359937 2.259891 0.000000 11 C 6.910018 7.998334 2.375273 2.657711 1.443708 12 C 8.178991 9.168292 3.650883 4.141563 2.386903 13 H 9.022484 10.092732 4.493247 4.765514 3.341276 14 H 8.224546 9.227792 3.939165 4.574088 2.647933 15 H 8.467191 9.272497 3.939044 4.566925 2.653499 16 H 7.091184 8.131862 2.631885 2.599324 2.072467 17 H 6.806244 8.086835 2.637067 2.614782 2.070166 18 H 4.454500 4.932179 2.180482 3.308609 2.455205 19 C 3.368651 2.880188 4.418633 5.176308 5.137221 20 H 4.184745 3.825789 4.068011 4.976801 4.577829 21 H 3.612028 3.313605 4.770611 5.584409 5.376264 22 H 3.757058 2.719453 5.385858 6.076475 6.133500 23 H 2.246876 3.340952 2.553974 2.475790 3.882724 11 12 13 14 15 11 C 0.000000 12 C 1.513221 0.000000 13 H 2.145693 1.092666 0.000000 14 H 2.160263 1.091671 1.770360 0.000000 15 H 2.159832 1.091604 1.770186 1.770541 0.000000 16 H 1.091400 2.172662 2.513912 3.078933 2.520547 17 H 1.091772 2.171482 2.509857 2.522112 3.077926 18 H 3.898305 4.617089 5.670067 4.573874 4.582894 19 C 6.552709 7.377367 8.421740 7.307072 7.296884 20 H 6.006290 6.699992 7.762338 6.666528 6.497269 21 H 6.792418 7.528865 8.582334 7.300746 7.528460 22 H 7.541104 8.363869 9.408790 8.329978 8.214826 23 H 4.867517 6.203155 7.010526 6.431183 6.450650 16 17 18 19 20 16 H 0.000000 17 H 1.761977 0.000000 18 H 4.363881 4.360781 0.000000 19 C 6.878555 6.895864 2.763248 0.000000 20 H 6.317184 6.496818 2.183165 1.086391 0.000000 21 H 7.270681 7.042493 3.009166 1.097405 1.779115 22 H 7.793973 7.921203 3.771898 1.092028 1.762477 23 H 4.917331 4.896723 3.071555 3.409709 3.653924 21 22 23 21 H 0.000000 22 H 1.776050 0.000000 23 H 3.935447 4.129907 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7972872 0.4821356 0.4372652 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3417693558 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.05D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002427 0.011322 0.007441 Rot= 0.999990 0.002675 0.002107 0.003009 Ang= 0.52 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 Symmetry not 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) = -479.920768236 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006433883 0.001093424 -0.002260315 2 6 0.006784105 -0.001351493 0.005344497 3 7 0.003827276 -0.002550040 -0.006816010 4 6 -0.008760817 -0.000778854 0.002935385 5 1 0.001196696 0.000535760 -0.001101581 6 1 -0.000758558 0.000025819 0.000637339 7 1 0.001210071 -0.000346704 0.000718067 8 6 0.001120355 -0.002551562 0.002294402 9 8 0.000003856 0.000306511 0.000135926 10 8 -0.000996993 0.000580181 -0.001334085 11 6 0.000903924 -0.000363219 0.000382200 12 6 -0.000248019 -0.000131693 -0.000203850 13 1 0.000025001 -0.000004305 0.000074553 14 1 -0.000005656 -0.000004235 -0.000026347 15 1 -0.000037432 -0.000109701 -0.000024674 16 1 -0.000087681 0.000021200 0.000057678 17 1 -0.000184606 0.000110095 -0.000107808 18 1 0.000919342 -0.000520873 0.000330102 19 6 -0.000663209 0.006230891 -0.000051227 20 1 -0.001018332 0.000241965 -0.000028430 21 1 -0.000573900 -0.000489068 -0.000993432 22 1 0.001080633 0.000335428 0.000147734 23 1 0.002697826 -0.000279527 -0.000110124 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760817 RMS 0.002262118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006797675 RMS 0.001502211 Search for a local minimum. Step number 9 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.48D-03 DEPred=-1.90D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 4.4830D+00 2.3180D+00 Trust test= 1.30D+00 RLast= 7.73D-01 DXMaxT set to 2.67D+00 ITU= 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00251 0.00397 0.00488 0.00583 Eigenvalues --- 0.00628 0.01989 0.02160 0.02593 0.03164 Eigenvalues --- 0.05421 0.05643 0.05712 0.05806 0.06973 Eigenvalues --- 0.07307 0.07506 0.07711 0.07736 0.10916 Eigenvalues --- 0.11248 0.13364 0.13628 0.14534 0.15257 Eigenvalues --- 0.15604 0.16005 0.16028 0.16214 0.16340 Eigenvalues --- 0.17161 0.17391 0.18516 0.19782 0.21755 Eigenvalues --- 0.22320 0.22938 0.24845 0.27232 0.28347 Eigenvalues --- 0.30857 0.33000 0.33770 0.34239 0.34355 Eigenvalues --- 0.34535 0.34550 0.34595 0.34618 0.34655 Eigenvalues --- 0.34881 0.35291 0.35298 0.35629 0.36141 Eigenvalues --- 0.37900 0.38809 0.39886 0.52159 0.54024 Eigenvalues --- 0.63345 0.959571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51993963D-03 EMin= 7.39231493D-04 Quartic linear search produced a step of 0.97825. Iteration 1 RMS(Cart)= 0.10384015 RMS(Int)= 0.03235160 Iteration 2 RMS(Cart)= 0.04574483 RMS(Int)= 0.00200787 Iteration 3 RMS(Cart)= 0.00208721 RMS(Int)= 0.00036828 Iteration 4 RMS(Cart)= 0.00000393 RMS(Int)= 0.00036826 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036826 Iteration 1 RMS(Cart)= 0.00011515 RMS(Int)= 0.00003855 Iteration 2 RMS(Cart)= 0.00006218 RMS(Int)= 0.00004307 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00004859 Iteration 4 RMS(Cart)= 0.00001813 RMS(Int)= 0.00005219 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.00005428 Iteration 6 RMS(Cart)= 0.00000529 RMS(Int)= 0.00005544 Iteration 7 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005608 Iteration 8 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005643 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00005661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54540 0.00346 -0.01507 0.00678 -0.00829 2.53711 R2 2.76807 -0.00218 0.00899 -0.00696 0.00203 2.77009 R3 2.03974 0.00050 0.00071 0.00211 0.00283 2.04256 R4 2.59621 -0.00680 0.01170 -0.00828 0.00343 2.59963 R5 2.05241 -0.00037 0.00297 0.00012 0.00309 2.05550 R6 2.77955 -0.00491 0.00314 -0.01880 -0.01565 2.76390 R7 2.76591 -0.00642 0.00260 -0.01443 -0.01183 2.75408 R8 2.06748 0.00090 0.00174 0.00414 0.00588 2.07336 R9 2.05737 -0.00034 -0.00118 0.00061 -0.00057 2.05681 R10 2.06440 0.00054 0.00208 0.00309 0.00517 2.06957 R11 2.29546 0.00028 -0.00293 0.00067 -0.00226 2.29320 R12 2.56991 0.00094 -0.00578 0.00122 -0.00456 2.56535 R13 2.72821 -0.00047 0.00296 -0.00183 0.00114 2.72935 R14 2.85957 0.00038 -0.00147 0.00119 -0.00028 2.85929 R15 2.06245 0.00010 -0.00017 0.00044 0.00027 2.06272 R16 2.06315 -0.00001 -0.00050 0.00007 -0.00042 2.06273 R17 2.06484 -0.00007 -0.00009 -0.00022 -0.00031 2.06453 R18 2.06296 0.00001 -0.00002 0.00006 0.00004 2.06300 R19 2.06283 0.00007 -0.00018 0.00019 0.00002 2.06285 R20 2.05298 0.00072 0.00004 0.00378 0.00382 2.05680 R21 2.07379 0.00012 0.00095 0.00084 0.00179 2.07558 R22 2.06363 0.00014 -0.00236 0.00005 -0.00231 2.06132 A1 2.06876 0.00146 0.00542 0.01003 0.01533 2.08409 A2 2.16936 -0.00149 0.00031 -0.01583 -0.01564 2.15372 A3 2.04495 0.00004 -0.00533 0.00586 0.00041 2.04536 A4 2.24840 -0.00078 -0.01943 -0.01014 -0.02999 2.21841 A5 2.03629 0.00156 -0.00319 0.01062 0.00702 2.04331 A6 1.99838 -0.00080 0.02310 0.00027 0.02295 2.02134 A7 2.04809 0.00126 -0.02107 0.01969 -0.00327 2.04482 A8 2.09626 -0.00269 -0.01720 0.00470 -0.01438 2.08188 A9 1.98445 0.00231 -0.01082 0.01038 -0.00269 1.98176 A10 1.92246 0.00076 0.01464 0.00949 0.02409 1.94655 A11 1.92402 -0.00089 -0.00489 -0.00306 -0.00802 1.91600 A12 1.92614 0.00133 -0.00653 0.00424 -0.00239 1.92375 A13 1.89404 -0.00034 0.00074 -0.00336 -0.00263 1.89141 A14 1.89550 -0.00063 0.00092 -0.00235 -0.00150 1.89399 A15 1.90104 -0.00026 -0.00475 -0.00522 -0.01010 1.89094 A16 2.21324 -0.00083 -0.00229 -0.00399 -0.00629 2.20695 A17 1.92933 0.00128 -0.00386 0.00539 0.00153 1.93086 A18 2.14055 -0.00045 0.00613 -0.00142 0.00471 2.14526 A19 2.02086 0.00075 -0.00151 0.00171 0.00020 2.02106 A20 1.87846 0.00014 -0.00157 0.00093 -0.00064 1.87782 A21 1.90030 -0.00013 -0.00156 -0.00077 -0.00232 1.89797 A22 1.89671 0.00014 -0.00257 0.00229 -0.00028 1.89643 A23 1.95546 -0.00008 0.00205 -0.00137 0.00068 1.95614 A24 1.95339 -0.00005 0.00164 -0.00005 0.00159 1.95497 A25 1.87835 -0.00001 0.00177 -0.00093 0.00083 1.87918 A26 1.91639 -0.00006 -0.00112 -0.00068 -0.00181 1.91459 A27 1.93769 0.00001 0.00071 0.00000 0.00071 1.93840 A28 1.93716 0.00013 -0.00023 0.00083 0.00059 1.93775 A29 1.88994 0.00000 -0.00008 -0.00002 -0.00009 1.88984 A30 1.88975 -0.00003 0.00012 0.00004 0.00016 1.88991 A31 1.89157 -0.00006 0.00062 -0.00019 0.00043 1.89200 A32 1.92575 -0.00090 -0.00204 -0.00457 -0.00667 1.91908 A33 1.95004 0.00045 -0.00196 0.00469 0.00272 1.95276 A34 1.90478 -0.00024 -0.01250 -0.00340 -0.01596 1.88883 A35 1.90437 -0.00004 0.00528 -0.00225 0.00303 1.90740 A36 1.88511 0.00064 0.00319 0.00399 0.00707 1.89218 A37 1.89237 0.00011 0.00849 0.00165 0.01014 1.90251 D1 3.09624 -0.00083 -0.04455 0.01537 -0.02891 3.06734 D2 -0.02762 0.00009 0.01214 -0.04030 -0.02852 -0.05615 D3 -0.02913 -0.00098 -0.06369 0.01160 -0.05173 -0.08086 D4 3.13019 -0.00006 -0.00700 -0.04408 -0.05135 3.07884 D5 -0.00765 -0.00012 -0.00567 0.00378 -0.00194 -0.00959 D6 3.12107 -0.00009 -0.00738 0.00199 -0.00542 3.11565 D7 3.11888 0.00000 0.01220 0.00708 0.01932 3.13820 D8 -0.03559 0.00004 0.01050 0.00529 0.01584 -0.01975 D9 2.51328 0.00435 -0.00000 0.00000 0.00000 2.51328 D10 -0.02415 0.00198 0.10052 -0.06484 0.03518 0.01103 D11 -0.64572 0.00346 -0.05520 0.05476 -0.00050 -0.64623 D12 3.10003 0.00109 0.04532 -0.01007 0.03468 3.13472 D13 -1.87000 0.00112 0.23337 0.07952 0.31290 -1.55710 D14 0.21966 0.00061 0.24045 0.07943 0.31982 0.53947 D15 2.32037 0.00057 0.22701 0.07368 0.30069 2.62106 D16 0.70506 0.00168 0.13757 0.13810 0.27572 0.98078 D17 2.79472 0.00117 0.14466 0.13801 0.28264 3.07736 D18 -1.38775 0.00112 0.13121 0.13226 0.26351 -1.12424 D19 -0.57523 0.00027 -0.28039 -0.01266 -0.29298 -0.86821 D20 1.54665 -0.00010 -0.27642 -0.01551 -0.29192 1.25473 D21 -2.64396 0.00017 -0.27535 -0.01274 -0.28811 -2.93207 D22 -3.13318 -0.00177 -0.18062 -0.07840 -0.25899 2.89101 D23 -1.01130 -0.00214 -0.17666 -0.08126 -0.25793 -1.26923 D24 1.08127 -0.00187 -0.17558 -0.07848 -0.25412 0.82715 D25 -3.12546 -0.00003 -0.00107 -0.00040 -0.00146 -3.12692 D26 0.00389 0.00000 -0.00274 -0.00213 -0.00488 -0.00099 D27 -3.13389 0.00007 0.00113 -0.00012 0.00102 -3.13287 D28 -1.01063 -0.00002 0.00176 -0.00166 0.00010 -1.01053 D29 1.03062 -0.00004 0.00158 -0.00193 -0.00035 1.03027 D30 -3.13530 -0.00012 -0.00273 -0.00131 -0.00404 -3.13934 D31 -1.04596 -0.00015 -0.00311 -0.00177 -0.00488 -1.05085 D32 1.05913 -0.00013 -0.00200 -0.00145 -0.00345 1.05568 D33 1.05935 0.00000 -0.00102 -0.00015 -0.00117 1.05818 D34 -3.13450 -0.00002 -0.00140 -0.00061 -0.00201 -3.13651 D35 -1.02941 -0.00000 -0.00030 -0.00028 -0.00058 -1.02999 D36 -1.05241 0.00012 -0.00593 0.00207 -0.00386 -1.05627 D37 1.03693 0.00009 -0.00630 0.00161 -0.00470 1.03223 D38 -3.14117 0.00011 -0.00520 0.00193 -0.00327 3.13875 Item Value Threshold Converged? Maximum Force 0.006798 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.556034 0.001800 NO RMS Displacement 0.143427 0.001200 NO Predicted change in Energy=-2.822237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196834 -0.030704 0.152625 2 6 0 0.370287 0.716931 1.112804 3 7 0 0.947510 0.271314 2.279294 4 6 0 2.126159 0.992407 2.758868 5 1 0 3.051151 0.573571 2.343226 6 1 0 2.061843 2.038892 2.466670 7 1 0 2.181925 0.942447 3.851473 8 6 0 -0.847580 0.629017 -0.983189 9 8 0 -0.946686 1.825170 -1.162096 10 8 0 -1.329437 -0.290157 -1.858292 11 6 0 -1.978948 0.241165 -3.033818 12 6 0 -2.450697 -0.931745 -3.865152 13 1 0 -2.947051 -0.567472 -4.767647 14 1 0 -1.611619 -1.561804 -4.166423 15 1 0 -3.160527 -1.546221 -3.308212 16 1 0 -2.806138 0.880015 -2.719019 17 1 0 -1.265516 0.865464 -3.574875 18 1 0 -0.198024 -1.111531 0.162955 19 6 0 0.989206 -1.159601 2.552702 20 1 0 0.001549 -1.594036 2.409725 21 1 0 1.710750 -1.678819 1.907595 22 1 0 1.279559 -1.299425 3.594813 23 1 0 0.363865 1.795124 0.969282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342583 0.000000 3 N 2.433816 1.375667 0.000000 4 C 3.638071 2.422499 1.462594 0.000000 5 H 3.963999 2.953222 2.126206 1.097174 0.000000 6 H 3.839226 2.538090 2.097899 1.088415 1.772324 7 H 4.504109 3.291382 2.108541 1.095167 1.779447 8 C 1.465870 2.425720 3.740869 4.793555 5.125252 9 O 2.394794 2.852680 4.224407 5.050726 5.462278 10 O 2.322475 3.568010 4.755981 5.907985 6.130932 11 C 3.661046 4.789545 6.065825 7.139432 7.370549 12 C 4.694071 5.954506 7.123860 8.278141 8.430911 13 H 5.662234 6.872709 8.095095 9.209730 9.372562 14 H 4.795837 6.082008 7.173335 8.273732 8.287145 15 H 4.801839 6.093758 7.169353 8.438196 8.661247 16 H 3.985500 4.979874 6.280408 7.372071 7.747778 17 H 3.979881 4.967117 6.286637 7.185811 7.330943 18 H 1.080877 2.137397 2.775500 4.070276 4.260315 19 C 2.905421 2.444941 1.457397 2.442602 2.701737 20 H 2.752792 2.675544 2.095563 3.365347 3.742060 21 H 3.071658 2.857997 2.126902 2.834198 2.657011 22 H 3.954498 3.324580 2.075588 2.582253 2.865855 23 H 2.077248 1.087723 2.092551 2.636788 3.255981 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 C 4.728004 5.714026 0.000000 9 O 4.718567 5.975223 1.213511 0.000000 10 O 5.969133 6.815452 1.357524 2.259600 0.000000 11 C 7.057988 8.075388 2.373921 2.660447 1.444309 12 C 8.323442 9.193481 3.648517 4.143566 2.386703 13 H 9.177010 10.142755 4.490155 4.767200 3.340349 14 H 8.393883 9.216773 3.939090 4.575992 2.650318 15 H 8.571782 9.273422 3.935367 4.568717 2.651953 16 H 7.206359 8.249608 2.629078 2.602861 2.071424 17 H 6.996322 8.187883 2.635795 2.616140 2.070315 18 H 4.509908 4.846457 2.182906 3.307638 2.457680 19 C 3.374657 2.743718 4.367547 5.143565 5.058548 20 H 4.176868 3.642310 4.144256 5.034682 4.656994 21 H 3.775871 3.297226 4.497532 5.363106 5.035179 22 H 3.609576 2.430253 5.403861 6.111256 6.128771 23 H 2.276999 3.512752 2.576732 2.502243 3.900108 11 12 13 14 15 11 C 0.000000 12 C 1.513070 0.000000 13 H 2.144127 1.092501 0.000000 14 H 2.160653 1.091692 1.770183 0.000000 15 H 2.160132 1.091614 1.770162 1.770843 0.000000 16 H 1.091546 2.173116 2.512360 3.079665 2.521777 17 H 1.091549 2.172298 2.510692 2.522171 3.078702 18 H 3.901389 4.618713 5.671331 4.576517 4.584144 19 C 6.479297 7.285170 8.332602 7.216141 7.191667 20 H 6.076388 6.769507 7.827052 6.771194 6.534203 21 H 6.458930 7.155444 8.215173 6.924271 7.138037 22 H 7.545200 8.348718 9.398443 8.286407 8.211396 23 H 4.891664 6.223289 7.032524 6.445694 6.471698 16 17 18 19 20 16 H 0.000000 17 H 1.762447 0.000000 18 H 4.367412 4.361127 0.000000 19 C 6.808503 6.836071 2.668842 0.000000 20 H 6.348862 6.593181 2.306646 1.088413 0.000000 21 H 6.953809 6.737137 2.647452 1.098351 1.783449 22 H 7.829901 7.910031 3.741150 1.090803 1.767637 23 H 4.948728 4.916149 3.068310 3.410083 3.700345 21 22 23 21 H 0.000000 22 H 1.782293 0.000000 23 H 3.842240 4.160305 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7735924 0.4859451 0.4400401 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.3021105805 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.88D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000029 0.013161 0.002183 Rot= 0.999986 0.003422 0.002044 0.003529 Ang= 0.61 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 Symmetry not 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) = -479.923069375 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006838569 -0.003225267 -0.006096053 2 6 0.006366782 -0.000157950 0.007345798 3 7 0.003011061 0.001787702 -0.005542424 4 6 -0.004227634 0.001694412 0.003670407 5 1 0.000216363 0.000089911 -0.000594267 6 1 -0.000310843 0.000720325 -0.000149702 7 1 -0.000092504 -0.000657555 -0.001937651 8 6 0.003622940 -0.002612314 0.003677156 9 8 -0.000817400 0.001736874 -0.000478624 10 8 -0.001454096 0.000184527 -0.001904570 11 6 0.000692248 -0.000515764 0.000890076 12 6 -0.000251023 0.000043258 -0.000352204 13 1 -0.000051487 -0.000088919 -0.000071165 14 1 -0.000012489 0.000020626 0.000032147 15 1 -0.000001780 -0.000050307 -0.000006613 16 1 -0.000052318 0.000000910 -0.000164211 17 1 -0.000142951 0.000123494 -0.000206156 18 1 -0.000608081 0.000319806 0.000584541 19 6 -0.000726521 0.004485230 -0.000167066 20 1 -0.000490397 -0.000578238 -0.000599175 21 1 -0.000376797 -0.001047980 0.000217276 22 1 0.000441564 -0.001081021 -0.000473373 23 1 0.002103931 -0.001191759 0.002325854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007345798 RMS 0.002261387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007689487 RMS 0.001570917 Search for a local minimum. Step number 10 out of a maximum of 107 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.30D-03 DEPred=-2.82D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 4.4830D+00 2.9736D+00 Trust test= 8.15D-01 RLast= 9.91D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00251 0.00382 0.00487 0.00583 Eigenvalues --- 0.00644 0.01956 0.02160 0.02281 0.03202 Eigenvalues --- 0.05425 0.05630 0.05703 0.05816 0.06904 Eigenvalues --- 0.07317 0.07542 0.07696 0.07769 0.10932 Eigenvalues --- 0.11266 0.13283 0.13622 0.14336 0.15120 Eigenvalues --- 0.15587 0.16005 0.16027 0.16203 0.16264 Eigenvalues --- 0.17218 0.17490 0.18683 0.20032 0.21370 Eigenvalues --- 0.22316 0.22897 0.24835 0.27255 0.28345 Eigenvalues --- 0.30876 0.32730 0.33613 0.34283 0.34356 Eigenvalues --- 0.34534 0.34552 0.34606 0.34619 0.34655 Eigenvalues --- 0.34898 0.35229 0.35304 0.35719 0.36111 Eigenvalues --- 0.36721 0.38817 0.39260 0.49820 0.52191 Eigenvalues --- 0.62737 0.960231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.86177561D-04 EMin= 1.86604836D-03 Quartic linear search produced a step of 0.12661. Iteration 1 RMS(Cart)= 0.04396857 RMS(Int)= 0.00160607 Iteration 2 RMS(Cart)= 0.00172690 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00006355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006355 Iteration 1 RMS(Cart)= 0.00006065 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00003279 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00001772 RMS(Int)= 0.00002583 Iteration 4 RMS(Cart)= 0.00000958 RMS(Int)= 0.00002775 Iteration 5 RMS(Cart)= 0.00000518 RMS(Int)= 0.00002886 Iteration 6 RMS(Cart)= 0.00000280 RMS(Int)= 0.00002948 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002982 Iteration 8 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53711 0.00769 -0.00105 0.01171 0.01066 2.54777 R2 2.77009 -0.00230 0.00026 -0.00796 -0.00770 2.76239 R3 2.04256 -0.00031 0.00036 -0.00063 -0.00027 2.04229 R4 2.59963 -0.00755 0.00043 -0.01629 -0.01586 2.58378 R5 2.05550 -0.00150 0.00039 -0.00275 -0.00236 2.05314 R6 2.76390 -0.00232 -0.00198 -0.00663 -0.00861 2.75529 R7 2.75408 -0.00197 -0.00150 -0.00263 -0.00413 2.74995 R8 2.07336 0.00037 0.00074 0.00084 0.00159 2.07495 R9 2.05681 0.00075 -0.00007 0.00167 0.00160 2.05840 R10 2.06957 -0.00191 0.00065 -0.00419 -0.00353 2.06603 R11 2.29320 0.00185 -0.00029 0.00250 0.00221 2.29542 R12 2.56535 0.00179 -0.00058 0.00250 0.00192 2.56727 R13 2.72935 -0.00035 0.00014 -0.00072 -0.00057 2.72877 R14 2.85929 0.00038 -0.00004 0.00064 0.00061 2.85989 R15 2.06272 -0.00001 0.00003 0.00010 0.00013 2.06285 R16 2.06273 0.00008 -0.00005 -0.00004 -0.00009 2.06264 R17 2.06453 0.00005 -0.00004 0.00022 0.00018 2.06470 R18 2.06300 -0.00003 0.00000 -0.00008 -0.00007 2.06293 R19 2.06285 0.00003 0.00000 -0.00006 -0.00006 2.06279 R20 2.05680 0.00075 0.00048 0.00108 0.00157 2.05837 R21 2.07558 0.00012 0.00023 -0.00031 -0.00008 2.07550 R22 2.06132 -0.00020 -0.00029 -0.00108 -0.00137 2.05995 A1 2.08409 -0.00052 0.00194 -0.00235 -0.00043 2.08366 A2 2.15372 0.00005 -0.00198 0.00134 -0.00065 2.15306 A3 2.04536 0.00046 0.00005 0.00106 0.00110 2.04646 A4 2.21841 0.00233 -0.00380 0.01420 0.01025 2.22866 A5 2.04331 0.00176 0.00089 0.00266 0.00339 2.04670 A6 2.02134 -0.00411 0.00291 -0.01637 -0.01361 2.00773 A7 2.04482 -0.00002 -0.00041 -0.01057 -0.01105 2.03376 A8 2.08188 -0.00303 -0.00182 -0.01973 -0.02156 2.06032 A9 1.98176 0.00376 -0.00034 0.01828 0.01759 1.99936 A10 1.94655 -0.00010 0.00305 0.00277 0.00581 1.95236 A11 1.91600 -0.00016 -0.00102 -0.00061 -0.00163 1.91437 A12 1.92375 -0.00047 -0.00030 0.00050 0.00019 1.92394 A13 1.89141 0.00006 -0.00033 -0.00241 -0.00274 1.88867 A14 1.89399 0.00023 -0.00019 -0.00095 -0.00116 1.89283 A15 1.89094 0.00047 -0.00128 0.00059 -0.00070 1.89025 A16 2.20695 -0.00005 -0.00080 0.00030 -0.00050 2.20645 A17 1.93086 0.00130 0.00019 0.00364 0.00383 1.93469 A18 2.14526 -0.00124 0.00060 -0.00388 -0.00328 2.14198 A19 2.02106 0.00072 0.00003 0.00121 0.00124 2.02230 A20 1.87782 0.00030 -0.00008 0.00119 0.00111 1.87894 A21 1.89797 -0.00003 -0.00029 0.00055 0.00026 1.89823 A22 1.89643 0.00008 -0.00004 0.00155 0.00152 1.89795 A23 1.95614 -0.00020 0.00009 -0.00130 -0.00121 1.95492 A24 1.95497 -0.00016 0.00020 -0.00092 -0.00072 1.95425 A25 1.87918 0.00001 0.00010 -0.00094 -0.00084 1.87834 A26 1.91459 0.00017 -0.00023 0.00104 0.00081 1.91540 A27 1.93840 -0.00007 0.00009 -0.00032 -0.00023 1.93817 A28 1.93775 0.00003 0.00008 -0.00022 -0.00014 1.93761 A29 1.88984 -0.00004 -0.00001 -0.00015 -0.00016 1.88969 A30 1.88991 -0.00008 0.00002 -0.00010 -0.00008 1.88983 A31 1.89200 -0.00002 0.00006 -0.00027 -0.00021 1.89179 A32 1.91908 -0.00025 -0.00084 0.00071 -0.00015 1.91894 A33 1.95276 0.00115 0.00034 0.00374 0.00408 1.95684 A34 1.88883 0.00151 -0.00202 0.00825 0.00621 1.89504 A35 1.90740 -0.00098 0.00038 -0.01027 -0.00988 1.89751 A36 1.89218 -0.00025 0.00090 0.00244 0.00331 1.89549 A37 1.90251 -0.00121 0.00128 -0.00474 -0.00347 1.89904 D1 3.06734 -0.00010 -0.00366 0.02537 0.02184 3.08918 D2 -0.05615 0.00093 -0.00361 -0.00813 -0.01189 -0.06804 D3 -0.08086 0.00005 -0.00655 0.03367 0.02727 -0.05359 D4 3.07884 0.00108 -0.00650 0.00018 -0.00646 3.07238 D5 -0.00959 -0.00026 -0.00025 -0.00806 -0.00831 -0.01791 D6 3.11565 0.00025 -0.00069 -0.00387 -0.00456 3.11109 D7 3.13820 -0.00040 0.00245 -0.01586 -0.01341 3.12479 D8 -0.01975 0.00011 0.00201 -0.01167 -0.00966 -0.02940 D9 2.51328 0.00402 0.00000 0.00000 -0.00000 2.51328 D10 0.01103 0.00151 0.00445 0.01290 0.01705 0.02808 D11 -0.64623 0.00306 -0.00006 0.03330 0.03324 -0.61299 D12 3.13472 0.00054 0.00439 0.04619 0.05029 -3.09818 D13 -1.55710 0.00041 0.03962 0.06286 0.10259 -1.45451 D14 0.53947 0.00031 0.04049 0.06122 0.10182 0.64130 D15 2.62106 0.00050 0.03807 0.06189 0.10007 2.72113 D16 0.98078 0.00044 0.03491 0.03777 0.07258 1.05336 D17 3.07736 0.00034 0.03579 0.03614 0.07181 -3.13402 D18 -1.12424 0.00053 0.03336 0.03680 0.07005 -1.05418 D19 -0.86821 0.00089 -0.03710 -0.01172 -0.04887 -0.91708 D20 1.25473 0.00024 -0.03696 -0.02176 -0.05879 1.19594 D21 -2.93207 0.00044 -0.03648 -0.01993 -0.05647 -2.98855 D22 2.89101 -0.00035 -0.03279 0.01011 -0.02261 2.86840 D23 -1.26923 -0.00099 -0.03266 0.00008 -0.03252 -1.30176 D24 0.82715 -0.00080 -0.03218 0.00190 -0.03021 0.79694 D25 -3.12692 -0.00025 -0.00018 -0.00116 -0.00135 -3.12826 D26 -0.00099 0.00025 -0.00062 0.00289 0.00227 0.00128 D27 -3.13287 0.00003 0.00013 -0.00248 -0.00235 -3.13522 D28 -1.01053 -0.00004 0.00001 -0.00302 -0.00300 -1.01353 D29 1.03027 0.00000 -0.00004 -0.00297 -0.00302 1.02725 D30 -3.13934 -0.00005 -0.00051 -0.00128 -0.00179 -3.14114 D31 -1.05085 -0.00003 -0.00062 -0.00099 -0.00161 -1.05246 D32 1.05568 -0.00008 -0.00044 -0.00169 -0.00212 1.05355 D33 1.05818 -0.00009 -0.00015 -0.00196 -0.00211 1.05607 D34 -3.13651 -0.00008 -0.00025 -0.00167 -0.00192 -3.13843 D35 -1.02999 -0.00013 -0.00007 -0.00237 -0.00244 -1.03242 D36 -1.05627 0.00015 -0.00049 0.00085 0.00036 -1.05591 D37 1.03223 0.00016 -0.00060 0.00114 0.00054 1.03277 D38 3.13875 0.00011 -0.00041 0.00044 0.00003 3.13878 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.172579 0.001800 NO RMS Displacement 0.044122 0.001200 NO Predicted change in Energy=-4.695498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217258 -0.042401 0.172813 2 6 0 0.361053 0.706574 1.133177 3 7 0 0.938812 0.275571 2.295018 4 6 0 2.116506 1.006786 2.746937 5 1 0 3.031210 0.654804 2.251901 6 1 0 1.996858 2.066924 2.527213 7 1 0 2.241466 0.891964 3.826983 8 6 0 -0.841333 0.617198 -0.972744 9 8 0 -0.918273 1.814640 -1.161594 10 8 0 -1.333744 -0.297544 -1.848191 11 6 0 -1.961118 0.238532 -3.033171 12 6 0 -2.445710 -0.929621 -3.864399 13 1 0 -2.927556 -0.561254 -4.773186 14 1 0 -1.614913 -1.575333 -4.155158 15 1 0 -3.170928 -1.529460 -3.311406 16 1 0 -2.780543 0.893365 -2.730912 17 1 0 -1.232349 0.847818 -3.570793 18 1 0 -0.247037 -1.122414 0.198692 19 6 0 0.982953 -1.157000 2.546869 20 1 0 -0.014010 -1.583382 2.443375 21 1 0 1.662065 -1.677242 1.858077 22 1 0 1.326357 -1.319574 3.568589 23 1 0 0.392239 1.781051 0.975218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348223 0.000000 3 N 2.437490 1.367277 0.000000 4 C 3.629513 2.403324 1.458036 0.000000 5 H 3.919342 2.895507 2.126924 1.098015 0.000000 6 H 3.859373 2.543570 2.093399 1.089260 1.771937 7 H 4.502369 3.290428 2.103275 1.093297 1.777871 8 C 1.461794 2.426648 3.736829 4.768293 5.039477 9 O 2.391792 2.851396 4.214934 5.013893 5.347483 10 O 2.322950 3.573394 4.760163 5.892428 6.063872 11 C 3.660369 4.792702 6.066347 7.115257 7.282074 12 C 4.695982 5.960774 7.130631 8.262763 8.361590 13 H 5.663729 6.878041 8.099913 9.189862 9.291799 14 H 4.799443 6.089173 7.179982 8.260130 8.222553 15 H 4.803675 6.101562 7.181928 8.431668 8.613240 16 H 3.984684 4.983542 6.282933 7.348522 7.659099 17 H 3.979633 4.968521 6.280855 7.152189 7.219345 18 H 1.080733 2.142017 2.784814 4.075952 4.256886 19 C 2.884264 2.420371 1.455210 2.450905 2.750453 20 H 2.751615 2.664806 2.094179 3.367523 3.784112 21 H 3.007436 2.810817 2.127791 2.863668 2.732782 22 H 3.942742 3.311846 2.077658 2.590636 2.922047 23 H 2.083343 1.086473 2.075352 2.590670 3.140464 6 7 8 9 10 6 H 0.000000 7 H 1.769114 0.000000 8 C 4.733575 5.711088 0.000000 9 O 4.708390 5.976720 1.214682 0.000000 10 O 5.985631 6.812097 1.358539 2.259503 0.000000 11 C 7.065866 8.071580 2.375430 2.659783 1.444005 12 C 8.340768 9.189405 3.650801 4.143572 2.387695 13 H 9.189831 10.138715 4.492709 4.767147 3.341463 14 H 8.424074 9.201837 3.941241 4.575877 2.652150 15 H 8.586586 9.279758 3.937575 4.569371 2.652143 16 H 7.200603 8.259938 2.632102 2.603758 2.071397 17 H 7.007116 8.172908 2.637411 2.614886 2.071108 18 H 4.541911 4.838891 2.179839 3.305635 2.459893 19 C 3.379656 2.724115 4.343210 5.118399 5.042054 20 H 4.168375 3.623380 4.146913 5.035876 4.670398 21 H 3.818194 3.288331 4.420973 5.288648 4.961336 22 H 3.605884 2.407300 5.392001 6.102155 6.120637 23 H 2.250603 3.513215 2.582791 2.506898 3.907840 11 12 13 14 15 11 C 0.000000 12 C 1.513391 0.000000 13 H 2.145067 1.092594 0.000000 14 H 2.160745 1.091654 1.770126 0.000000 15 H 2.160289 1.091581 1.770156 1.770651 0.000000 16 H 1.091615 2.172598 2.511655 3.079227 2.521796 17 H 1.091500 2.172036 2.510968 2.521805 3.078445 18 H 3.903227 4.623856 5.676235 4.586091 4.586460 19 C 6.461572 7.274049 8.320469 7.200075 7.191164 20 H 6.091236 6.791803 7.849347 6.789963 6.564034 21 H 6.381375 7.083748 8.141480 6.848939 7.078362 22 H 7.537800 8.344452 9.394468 8.268782 8.222163 23 H 4.897432 6.230858 7.039288 6.450948 6.483116 16 17 18 19 20 16 H 0.000000 17 H 1.761925 0.000000 18 H 4.366302 4.365967 0.000000 19 C 6.798740 6.808277 2.651039 0.000000 20 H 6.368770 6.600401 2.303345 1.089242 0.000000 21 H 6.885027 6.650276 2.589607 1.098307 1.777810 22 H 7.838842 7.887670 3.724332 1.090078 1.769826 23 H 4.958824 4.916952 3.072748 3.383958 3.693228 21 22 23 21 H 0.000000 22 H 1.779461 0.000000 23 H 3.788362 4.148738 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7837666 0.4877128 0.4416269 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.9196002908 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.54D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000698 -0.005137 0.009987 Rot= 0.999998 0.001054 0.000796 0.001225 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 Symmetry not 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) = -479.923547316 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004248290 -0.001723888 -0.000684448 2 6 0.003608972 0.001668052 -0.001242048 3 7 0.001858796 -0.002461349 -0.004502395 4 6 -0.000949584 0.002159946 0.004153480 5 1 -0.000098282 -0.000202255 -0.000313968 6 1 -0.000345891 0.000338763 -0.000026566 7 1 -0.000437000 -0.000456725 -0.001060812 8 6 0.001616997 0.000030656 0.001755114 9 8 -0.000387464 0.000651408 -0.000406449 10 8 -0.000904709 -0.000151720 -0.001397888 11 6 0.000395188 -0.000297834 0.000801596 12 6 -0.000106297 -0.000019639 -0.000175377 13 1 0.000001582 -0.000016870 0.000023386 14 1 0.000007226 -0.000021320 0.000012987 15 1 -0.000031763 -0.000066058 0.000002133 16 1 -0.000007960 0.000006752 -0.000090173 17 1 -0.000002086 0.000108454 -0.000112500 18 1 -0.000368395 0.000360586 0.000469031 19 6 0.000369092 0.001860977 0.001757668 20 1 -0.000340435 -0.000046109 0.000004255 21 1 0.000178624 -0.000348928 -0.000049292 22 1 0.000020742 -0.000910031 -0.000031053 23 1 0.000170936 -0.000462867 0.001113316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502395 RMS 0.001281487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003578907 RMS 0.000725546 Search for a local minimum. Step number 11 out of a maximum of 107 on scan point 13 out of 31 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= -4.78D-04 DEPred=-4.70D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0010D+00 7.6784D-01 Trust test= 1.02D+00 RLast= 2.56D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00251 0.00339 0.00484 0.00582 Eigenvalues --- 0.00629 0.01902 0.02160 0.02415 0.03032 Eigenvalues --- 0.05419 0.05632 0.05702 0.05811 0.06923 Eigenvalues --- 0.07305 0.07463 0.07658 0.07768 0.11088 Eigenvalues --- 0.11480 0.13323 0.13627 0.14813 0.15324 Eigenvalues --- 0.15584 0.16005 0.16027 0.16207 0.16390 Eigenvalues --- 0.16783 0.17600 0.18071 0.19516 0.21738 Eigenvalues --- 0.22294 0.22752 0.24852 0.26770 0.28251 Eigenvalues --- 0.30685 0.32832 0.33470 0.34100 0.34363 Eigenvalues --- 0.34529 0.34537 0.34584 0.34618 0.34654 Eigenvalues --- 0.34894 0.35035 0.35297 0.35473 0.36111 Eigenvalues --- 0.36376 0.38845 0.39395 0.48123 0.52393 Eigenvalues --- 0.59913 0.958401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.41067129D-04 EMin= 2.36547890D-03 Quartic linear search produced a step of 0.10556. Iteration 1 RMS(Cart)= 0.02728597 RMS(Int)= 0.00056984 Iteration 2 RMS(Cart)= 0.00106763 RMS(Int)= 0.00025826 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00025826 Iteration 1 RMS(Cart)= 0.00005930 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00002546 Iteration 4 RMS(Cart)= 0.00000965 RMS(Int)= 0.00002739 Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.00002852 Iteration 6 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002916 Iteration 7 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002951 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54777 0.00222 0.00113 0.00406 0.00519 2.55296 R2 2.76239 -0.00047 -0.00081 -0.00461 -0.00543 2.75696 R3 2.04229 -0.00034 -0.00003 0.00005 0.00002 2.04231 R4 2.58378 0.00007 -0.00167 -0.00350 -0.00518 2.57860 R5 2.05314 -0.00061 -0.00025 -0.00082 -0.00107 2.05207 R6 2.75529 0.00030 -0.00091 -0.00712 -0.00803 2.74726 R7 2.74995 -0.00025 -0.00044 -0.00468 -0.00512 2.74483 R8 2.07495 0.00012 0.00017 0.00085 0.00102 2.07596 R9 2.05840 0.00037 0.00017 0.00214 0.00231 2.06071 R10 2.06603 -0.00105 -0.00037 -0.00106 -0.00144 2.06460 R11 2.29542 0.00073 0.00023 0.00093 0.00116 2.29658 R12 2.56727 0.00115 0.00020 0.00347 0.00367 2.57093 R13 2.72877 -0.00060 -0.00006 -0.00371 -0.00377 2.72501 R14 2.85989 0.00021 0.00006 0.00123 0.00130 2.86119 R15 2.06285 -0.00001 0.00001 0.00027 0.00029 2.06314 R16 2.06264 0.00011 -0.00001 0.00053 0.00052 2.06316 R17 2.06470 -0.00003 0.00002 -0.00021 -0.00019 2.06452 R18 2.06293 0.00001 -0.00001 0.00013 0.00012 2.06305 R19 2.06279 0.00006 -0.00001 0.00028 0.00028 2.06307 R20 2.05837 0.00033 0.00017 0.00245 0.00262 2.06099 R21 2.07550 0.00031 -0.00001 0.00025 0.00024 2.07574 R22 2.05995 0.00011 -0.00014 0.00072 0.00057 2.06052 A1 2.08366 -0.00067 -0.00004 0.00102 0.00096 2.08462 A2 2.15306 0.00010 -0.00007 -0.00796 -0.00804 2.14502 A3 2.04646 0.00057 0.00012 0.00695 0.00705 2.05351 A4 2.22866 0.00080 0.00108 -0.00448 -0.00363 2.22503 A5 2.04670 0.00066 0.00036 0.00738 0.00750 2.05420 A6 2.00773 -0.00143 -0.00144 -0.00336 -0.00502 2.00270 A7 2.03376 0.00077 -0.00117 0.02318 0.02069 2.05445 A8 2.06032 0.00027 -0.00228 0.01939 0.01569 2.07601 A9 1.99936 -0.00008 0.00186 0.01302 0.01333 2.01269 A10 1.95236 -0.00032 0.00061 0.00157 0.00218 1.95455 A11 1.91437 -0.00011 -0.00017 -0.00137 -0.00154 1.91282 A12 1.92394 -0.00074 0.00002 -0.00005 -0.00003 1.92390 A13 1.88867 0.00034 -0.00029 0.00108 0.00079 1.88946 A14 1.89283 0.00043 -0.00012 -0.00054 -0.00067 1.89217 A15 1.89025 0.00046 -0.00007 -0.00072 -0.00079 1.88945 A16 2.20645 0.00038 -0.00005 0.00108 0.00102 2.20747 A17 1.93469 0.00023 0.00040 0.00128 0.00168 1.93637 A18 2.14198 -0.00060 -0.00035 -0.00237 -0.00272 2.13926 A19 2.02230 0.00025 0.00013 0.00117 0.00130 2.02360 A20 1.87894 0.00004 0.00012 0.00057 0.00069 1.87963 A21 1.89823 0.00003 0.00003 0.00061 0.00063 1.89886 A22 1.89795 0.00005 0.00016 0.00221 0.00237 1.90032 A23 1.95492 -0.00007 -0.00013 -0.00133 -0.00145 1.95347 A24 1.95425 -0.00003 -0.00008 -0.00066 -0.00074 1.95351 A25 1.87834 -0.00002 -0.00009 -0.00124 -0.00133 1.87701 A26 1.91540 0.00001 0.00009 -0.00049 -0.00040 1.91500 A27 1.93817 -0.00001 -0.00002 -0.00002 -0.00004 1.93813 A28 1.93761 0.00006 -0.00001 0.00066 0.00065 1.93826 A29 1.88969 0.00000 -0.00002 0.00015 0.00013 1.88982 A30 1.88983 -0.00003 -0.00001 0.00005 0.00004 1.88987 A31 1.89179 -0.00003 -0.00002 -0.00036 -0.00039 1.89141 A32 1.91894 -0.00040 -0.00002 -0.00205 -0.00208 1.91686 A33 1.95684 0.00015 0.00043 0.00106 0.00147 1.95831 A34 1.89504 0.00132 0.00066 0.01047 0.01111 1.90615 A35 1.89751 -0.00007 -0.00104 -0.00506 -0.00611 1.89140 A36 1.89549 -0.00041 0.00035 -0.00138 -0.00104 1.89444 A37 1.89904 -0.00063 -0.00037 -0.00312 -0.00351 1.89553 D1 3.08918 -0.00068 0.00231 0.02302 0.02549 3.11467 D2 -0.06804 0.00120 -0.00126 -0.01431 -0.01568 -0.08372 D3 -0.05359 -0.00053 0.00288 0.03204 0.03504 -0.01855 D4 3.07238 0.00135 -0.00068 -0.00529 -0.00614 3.06625 D5 -0.01791 -0.00003 -0.00088 -0.00692 -0.00778 -0.02569 D6 3.11109 0.00017 -0.00048 -0.00865 -0.00911 3.10198 D7 3.12479 -0.00017 -0.00142 -0.01538 -0.01682 3.10797 D8 -0.02940 0.00003 -0.00102 -0.01711 -0.01815 -0.04755 D9 2.51328 0.00358 -0.00000 0.00000 0.00000 2.51328 D10 0.02808 0.00215 0.00180 -0.08910 -0.08759 -0.05951 D11 -0.61299 0.00172 0.00351 0.03654 0.04004 -0.57295 D12 -3.09818 0.00029 0.00531 -0.05256 -0.04755 3.13745 D13 -1.45451 -0.00068 0.01083 -0.00941 0.00134 -1.45317 D14 0.64130 -0.00053 0.01075 -0.00797 0.00270 0.64400 D15 2.72113 -0.00049 0.01056 -0.00974 0.00075 2.72188 D16 1.05336 0.00082 0.00766 0.07880 0.08654 1.13991 D17 -3.13402 0.00097 0.00758 0.08025 0.08791 -3.04611 D18 -1.05418 0.00101 0.00739 0.07848 0.08595 -0.96823 D19 -0.91708 0.00094 -0.00516 0.07120 0.06602 -0.85107 D20 1.19594 0.00068 -0.00621 0.06406 0.05782 1.25375 D21 -2.98855 0.00088 -0.00596 0.06781 0.06183 -2.92672 D22 2.86840 -0.00076 -0.00239 -0.01985 -0.02220 2.84620 D23 -1.30176 -0.00102 -0.00343 -0.02699 -0.03040 -1.33216 D24 0.79694 -0.00083 -0.00319 -0.02324 -0.02639 0.77055 D25 -3.12826 -0.00011 -0.00014 0.00297 0.00282 -3.12544 D26 0.00128 0.00009 0.00024 0.00135 0.00159 0.00286 D27 -3.13522 0.00002 -0.00025 0.00059 0.00035 -3.13487 D28 -1.01353 -0.00002 -0.00032 -0.00031 -0.00063 -1.01416 D29 1.02725 0.00000 -0.00032 -0.00023 -0.00055 1.02670 D30 -3.14114 -0.00001 -0.00019 -0.00100 -0.00119 3.14086 D31 -1.05246 -0.00001 -0.00017 -0.00114 -0.00131 -1.05377 D32 1.05355 -0.00002 -0.00022 -0.00117 -0.00140 1.05216 D33 1.05607 -0.00004 -0.00022 -0.00133 -0.00155 1.05452 D34 -3.13843 -0.00003 -0.00020 -0.00147 -0.00167 -3.14011 D35 -1.03242 -0.00005 -0.00026 -0.00150 -0.00175 -1.03418 D36 -1.05591 0.00005 0.00004 0.00169 0.00173 -1.05418 D37 1.03277 0.00005 0.00006 0.00155 0.00161 1.03438 D38 3.13878 0.00004 0.00000 0.00153 0.00153 3.14031 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.075114 0.001800 NO RMS Displacement 0.027401 0.001200 NO Predicted change in Energy=-1.817996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217410 -0.041600 0.167031 2 6 0 0.360377 0.708552 1.130644 3 7 0 0.971489 0.270580 2.269365 4 6 0 2.137852 1.002795 2.735146 5 1 0 3.055525 0.683828 2.222355 6 1 0 1.997422 2.068700 2.552735 7 1 0 2.273180 0.854229 3.809042 8 6 0 -0.854180 0.616418 -0.968746 9 8 0 -0.952171 1.814449 -1.147818 10 8 0 -1.333632 -0.298146 -1.854525 11 6 0 -1.968667 0.237751 -3.033058 12 6 0 -2.436109 -0.930318 -3.875402 13 1 0 -2.924682 -0.560428 -4.779849 14 1 0 -1.595549 -1.560010 -4.173392 15 1 0 -3.151138 -1.547408 -3.327861 16 1 0 -2.798839 0.876695 -2.725621 17 1 0 -1.251402 0.864215 -3.566958 18 1 0 -0.239321 -1.121679 0.197961 19 6 0 0.972312 -1.151659 2.564321 20 1 0 -0.036350 -1.552328 2.456916 21 1 0 1.640721 -1.713417 1.897825 22 1 0 1.298387 -1.304512 3.593516 23 1 0 0.396932 1.783293 0.979681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350968 0.000000 3 N 2.435311 1.364537 0.000000 4 C 3.637751 2.412555 1.453787 0.000000 5 H 3.932264 2.907966 2.125133 1.098553 0.000000 6 H 3.879488 2.559739 2.089515 1.090480 1.773866 7 H 4.502198 3.294518 2.098965 1.092537 1.777266 8 C 1.458923 2.427155 3.733368 4.777067 5.047125 9 O 2.390318 2.852574 4.214396 5.028363 5.357051 10 O 2.323458 3.576918 4.758518 5.899893 6.070414 11 C 3.658622 4.794009 6.063109 7.121866 7.284289 12 C 4.696138 5.963785 7.128256 8.267853 8.363382 13 H 5.663049 6.880105 8.097044 9.195002 9.292035 14 H 4.800428 6.091373 7.172856 8.260397 8.220273 15 H 4.805049 6.107239 7.185407 8.440203 8.620092 16 H 3.984279 4.987955 6.287498 7.362527 7.667675 17 H 3.978984 4.968856 6.273460 7.157008 7.217915 18 H 1.080744 2.139926 2.774015 4.074513 4.267791 19 C 2.897355 2.426989 1.452503 2.455471 2.797451 20 H 2.749301 2.651031 2.091389 3.366485 3.822970 21 H 3.040274 2.844957 2.126536 2.885490 2.802458 22 H 3.953907 3.316327 2.083543 2.600993 2.986822 23 H 2.089988 1.085907 2.069227 2.592612 3.133876 6 7 8 9 10 6 H 0.000000 7 H 1.768979 0.000000 8 C 4.758318 5.715260 0.000000 9 O 4.739076 5.991275 1.215297 0.000000 10 O 6.010144 6.812713 1.360480 2.260090 0.000000 11 C 7.091074 8.073887 2.376311 2.659581 1.442011 12 C 8.364882 9.187638 3.652881 4.144337 2.387266 13 H 9.214456 10.138445 4.494045 4.766811 3.340322 14 H 8.444984 9.193197 3.944137 4.577663 2.652931 15 H 8.611929 9.280436 3.939998 4.570572 2.652302 16 H 7.230909 8.272104 2.633638 2.603656 2.070239 17 H 7.032516 8.174848 2.640055 2.616241 2.071297 18 H 4.552636 4.822529 2.181797 3.307586 2.467473 19 C 3.379600 2.695399 4.352555 5.126539 5.056882 20 H 4.154185 3.599124 4.136118 5.016774 4.673803 21 H 3.854938 3.262754 4.457566 5.333373 4.992985 22 H 3.598671 2.378410 5.397940 6.105176 6.133632 23 H 2.262194 3.519765 2.592923 2.519386 3.919180 11 12 13 14 15 11 C 0.000000 12 C 1.514077 0.000000 13 H 2.145304 1.092495 0.000000 14 H 2.161370 1.091719 1.770183 0.000000 15 H 2.161468 1.091727 1.770221 1.770575 0.000000 16 H 1.091766 2.172294 2.510181 3.079200 2.522515 17 H 1.091776 2.172330 2.510096 2.522512 3.079301 18 H 3.908730 4.631931 5.683727 4.597849 4.592532 19 C 6.473830 7.289469 8.335043 7.222010 7.202588 20 H 6.089175 6.800293 7.854750 6.811178 6.570052 21 H 6.414698 7.110832 8.170900 6.881617 7.092057 22 H 7.547430 8.358900 9.407508 8.292467 8.231812 23 H 4.907835 6.241926 7.049705 6.457695 6.499023 16 17 18 19 20 16 H 0.000000 17 H 1.761410 0.000000 18 H 4.369435 4.375236 0.000000 19 C 6.805827 6.826509 2.658686 0.000000 20 H 6.355327 6.603263 2.308579 1.090628 0.000000 21 H 6.913366 6.698687 2.602739 1.098435 1.775133 22 H 7.840689 7.904251 3.731992 1.090381 1.770535 23 H 4.976358 4.922767 3.074861 3.384684 3.673734 21 22 23 21 H 0.000000 22 H 1.777572 0.000000 23 H 3.823216 4.144790 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7769068 0.4864690 0.4409750 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6671153529 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.65D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000817 0.000605 -0.005414 Rot= 0.999998 -0.000974 -0.000921 -0.001674 Ang= -0.25 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 Symmetry not 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) = -479.923600966 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004582854 -0.000867107 0.002436836 2 6 0.007633496 0.000088935 -0.003500608 3 7 -0.002112606 -0.002644668 -0.000586650 4 6 -0.000498754 0.003492231 0.002866854 5 1 -0.000273880 -0.000163023 -0.000111620 6 1 0.000115955 -0.000167623 -0.000119127 7 1 -0.000454642 -0.000339235 -0.000603193 8 6 0.000279259 0.000564401 0.000277809 9 8 -0.000101831 0.000156142 -0.000178908 10 8 -0.000083712 -0.000276508 -0.000166402 11 6 -0.000170722 -0.000022047 0.000190095 12 6 0.000051827 0.000064947 -0.000010907 13 1 -0.000024712 -0.000018482 -0.000042388 14 1 -0.000005574 0.000003151 0.000013526 15 1 0.000026640 0.000042364 0.000013783 16 1 -0.000001203 0.000012915 -0.000085178 17 1 0.000038268 -0.000030793 0.000004680 18 1 -0.000200221 0.000325048 -0.000278526 19 6 0.000045730 -0.000113248 -0.000734544 20 1 0.000284156 0.000302113 0.000213968 21 1 0.000390198 -0.000414538 -0.000033805 22 1 0.000079097 0.000151320 -0.000109801 23 1 -0.000433917 -0.000146294 0.000544105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007633496 RMS 0.001394362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004411488 RMS 0.000737487 Search for a local minimum. Step number 12 out of a maximum of 107 on scan point 13 out of 31 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= -5.36D-05 DEPred=-1.82D-04 R= 2.95D-01 Trust test= 2.95D-01 RLast= 2.29D-01 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00200 0.00251 0.00412 0.00495 0.00583 Eigenvalues --- 0.01050 0.01872 0.02157 0.02546 0.02920 Eigenvalues --- 0.05416 0.05635 0.05698 0.05812 0.06948 Eigenvalues --- 0.07280 0.07403 0.07624 0.07803 0.11091 Eigenvalues --- 0.11663 0.13322 0.13630 0.14809 0.15066 Eigenvalues --- 0.15605 0.15775 0.16006 0.16034 0.16228 Eigenvalues --- 0.16602 0.17581 0.17909 0.19373 0.21955 Eigenvalues --- 0.22322 0.22891 0.24865 0.26670 0.28240 Eigenvalues --- 0.30575 0.32673 0.33409 0.33958 0.34365 Eigenvalues --- 0.34535 0.34547 0.34597 0.34618 0.34654 Eigenvalues --- 0.34872 0.35025 0.35295 0.35409 0.36126 Eigenvalues --- 0.36275 0.38922 0.39543 0.46057 0.52385 Eigenvalues --- 0.59110 0.957571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-1.94535176D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61396 0.38604 Iteration 1 RMS(Cart)= 0.02493179 RMS(Int)= 0.00030003 Iteration 2 RMS(Cart)= 0.00063548 RMS(Int)= 0.00003004 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003004 Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00001247 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00001341 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00001396 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001426 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55296 0.00052 -0.00200 0.00423 0.00222 2.55518 R2 2.75696 0.00021 0.00209 -0.00175 0.00035 2.75731 R3 2.04231 -0.00033 -0.00001 -0.00150 -0.00150 2.04081 R4 2.57860 -0.00047 0.00200 -0.00236 -0.00036 2.57824 R5 2.05207 -0.00024 0.00041 -0.00203 -0.00161 2.05045 R6 2.74726 0.00118 0.00310 0.00353 0.00663 2.75389 R7 2.74483 -0.00006 0.00198 0.00127 0.00325 2.74808 R8 2.07596 -0.00013 -0.00039 0.00028 -0.00012 2.07585 R9 2.06071 -0.00016 -0.00089 0.00101 0.00012 2.06083 R10 2.06460 -0.00060 0.00055 -0.00447 -0.00392 2.06068 R11 2.29658 0.00019 -0.00045 0.00112 0.00067 2.29725 R12 2.57093 0.00026 -0.00142 0.00237 0.00095 2.57189 R13 2.72501 -0.00001 0.00145 -0.00151 -0.00005 2.72495 R14 2.86119 -0.00007 -0.00050 0.00045 -0.00005 2.86114 R15 2.06314 -0.00002 -0.00011 -0.00003 -0.00014 2.06299 R16 2.06316 0.00001 -0.00020 0.00032 0.00012 2.06328 R17 2.06452 0.00004 0.00007 0.00005 0.00012 2.06463 R18 2.06305 -0.00001 -0.00005 0.00002 -0.00002 2.06303 R19 2.06307 -0.00003 -0.00011 0.00007 -0.00004 2.06303 R20 2.06099 -0.00039 -0.00101 0.00005 -0.00096 2.06003 R21 2.07574 0.00047 -0.00009 0.00169 0.00160 2.07734 R22 2.06052 -0.00010 -0.00022 -0.00077 -0.00099 2.05953 A1 2.08462 -0.00078 -0.00037 -0.00569 -0.00606 2.07856 A2 2.14502 0.00073 0.00310 0.00240 0.00550 2.15053 A3 2.05351 0.00004 -0.00272 0.00323 0.00051 2.05402 A4 2.22503 0.00119 0.00140 0.00664 0.00801 2.23304 A5 2.05420 -0.00021 -0.00290 0.00340 0.00048 2.05468 A6 2.00270 -0.00085 0.00194 -0.00944 -0.00753 1.99517 A7 2.05445 -0.00014 -0.00799 0.00103 -0.00703 2.04743 A8 2.07601 -0.00015 -0.00606 -0.00330 -0.00935 2.06666 A9 2.01269 0.00071 -0.00515 -0.00845 -0.01350 1.99919 A10 1.95455 -0.00038 -0.00084 -0.00116 -0.00201 1.95254 A11 1.91282 0.00029 0.00060 0.00112 0.00172 1.91454 A12 1.92390 -0.00074 0.00001 -0.00922 -0.00921 1.91469 A13 1.88946 0.00009 -0.00030 0.00283 0.00253 1.89199 A14 1.89217 0.00041 0.00026 0.00315 0.00339 1.89556 A15 1.88945 0.00037 0.00031 0.00367 0.00397 1.89343 A16 2.20747 0.00027 -0.00040 0.00241 0.00201 2.20949 A17 1.93637 -0.00014 -0.00065 0.00041 -0.00024 1.93613 A18 2.13926 -0.00013 0.00105 -0.00279 -0.00174 2.13752 A19 2.02360 -0.00014 -0.00050 0.00017 -0.00033 2.02327 A20 1.87963 0.00000 -0.00027 0.00038 0.00011 1.87974 A21 1.89886 0.00008 -0.00025 0.00116 0.00092 1.89978 A22 1.90032 -0.00004 -0.00092 0.00050 -0.00042 1.89990 A23 1.95347 -0.00003 0.00056 -0.00061 -0.00005 1.95342 A24 1.95351 -0.00002 0.00029 -0.00073 -0.00045 1.95306 A25 1.87701 0.00001 0.00051 -0.00060 -0.00008 1.87693 A26 1.91500 0.00006 0.00015 0.00047 0.00063 1.91563 A27 1.93813 -0.00001 0.00002 -0.00019 -0.00018 1.93795 A28 1.93826 -0.00007 -0.00025 -0.00008 -0.00033 1.93793 A29 1.88982 -0.00001 -0.00005 0.00009 0.00004 1.88986 A30 1.88987 0.00000 -0.00002 -0.00004 -0.00005 1.88981 A31 1.89141 0.00002 0.00015 -0.00026 -0.00011 1.89130 A32 1.91686 -0.00017 0.00080 -0.00170 -0.00089 1.91597 A33 1.95831 0.00047 -0.00057 0.00390 0.00333 1.96165 A34 1.90615 -0.00034 -0.00429 0.00287 -0.00141 1.90474 A35 1.89140 0.00010 0.00236 -0.00044 0.00192 1.89332 A36 1.89444 0.00008 0.00040 -0.00149 -0.00109 1.89335 A37 1.89553 -0.00015 0.00136 -0.00336 -0.00199 1.89354 D1 3.11467 -0.00154 -0.00984 0.00089 -0.00905 3.10562 D2 -0.08372 0.00147 0.00605 0.01430 0.02043 -0.06329 D3 -0.01855 -0.00144 -0.01353 0.00973 -0.00387 -0.02242 D4 3.06625 0.00157 0.00237 0.02314 0.02560 3.09185 D5 -0.02569 0.00006 0.00300 0.00698 0.00997 -0.01572 D6 3.10198 0.00016 0.00352 0.01004 0.01354 3.11552 D7 3.10797 -0.00003 0.00649 -0.00140 0.00511 3.11307 D8 -0.04755 0.00008 0.00701 0.00166 0.00868 -0.03887 D9 2.51328 0.00441 -0.00000 0.00000 -0.00000 2.51327 D10 -0.05951 0.00341 0.03382 0.02248 0.05640 -0.00311 D11 -0.57295 0.00146 -0.01546 -0.01341 -0.02884 -0.60178 D12 3.13745 0.00046 0.01836 0.00907 0.02757 -3.11816 D13 -1.45317 -0.00046 -0.00052 0.04926 0.04874 -1.40443 D14 0.64400 -0.00040 -0.00104 0.05283 0.05178 0.69577 D15 2.72188 -0.00022 -0.00029 0.05239 0.05208 2.77396 D16 1.13991 0.00023 -0.03341 0.02911 -0.00429 1.13562 D17 -3.04611 0.00029 -0.03394 0.03267 -0.00125 -3.04737 D18 -0.96823 0.00048 -0.03318 0.03223 -0.00095 -0.96918 D19 -0.85107 0.00015 -0.02549 -0.03400 -0.05941 -0.91048 D20 1.25375 0.00047 -0.02232 -0.03315 -0.05538 1.19837 D21 -2.92672 0.00035 -0.02387 -0.03291 -0.05670 -2.98342 D22 2.84620 -0.00056 0.00857 -0.01500 -0.00651 2.83969 D23 -1.33216 -0.00025 0.01174 -0.01414 -0.00248 -1.33464 D24 0.77055 -0.00036 0.01019 -0.01390 -0.00380 0.76675 D25 -3.12544 -0.00008 -0.00109 -0.00158 -0.00267 -3.12811 D26 0.00286 0.00003 -0.00061 0.00138 0.00076 0.00363 D27 -3.13487 -0.00002 -0.00013 -0.00025 -0.00039 -3.13526 D28 -1.01416 -0.00001 0.00024 -0.00009 0.00015 -1.01401 D29 1.02670 0.00002 0.00021 0.00012 0.00033 1.02703 D30 3.14086 0.00004 0.00046 0.00068 0.00114 -3.14119 D31 -1.05377 0.00006 0.00051 0.00098 0.00148 -1.05229 D32 1.05216 0.00004 0.00054 0.00047 0.00101 1.05316 D33 1.05452 -0.00004 0.00060 -0.00063 -0.00003 1.05449 D34 -3.14011 -0.00002 0.00065 -0.00033 0.00031 -3.13979 D35 -1.03418 -0.00004 0.00068 -0.00084 -0.00016 -1.03434 D36 -1.05418 -0.00002 -0.00067 0.00109 0.00042 -1.05375 D37 1.03438 0.00000 -0.00062 0.00139 0.00077 1.03515 D38 3.14031 -0.00002 -0.00059 0.00088 0.00029 3.14060 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.077768 0.001800 NO RMS Displacement 0.025019 0.001200 NO Predicted change in Energy=-1.000036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218408 -0.053053 0.167256 2 6 0 0.358941 0.700297 1.130287 3 7 0 0.949997 0.277141 2.284855 4 6 0 2.121224 1.012272 2.744764 5 1 0 3.031616 0.706768 2.211344 6 1 0 1.970726 2.080514 2.585097 7 1 0 2.268328 0.839455 3.811350 8 6 0 -0.837349 0.609399 -0.976010 9 8 0 -0.911585 1.807759 -1.166354 10 8 0 -1.335779 -0.302309 -1.855006 11 6 0 -1.958629 0.237757 -3.038096 12 6 0 -2.449989 -0.926524 -3.871979 13 1 0 -2.929195 -0.553935 -4.780397 14 1 0 -1.622759 -1.576697 -4.163167 15 1 0 -3.178926 -1.523461 -3.320485 16 1 0 -2.775197 0.896897 -2.737201 17 1 0 -1.227445 0.844265 -3.576269 18 1 0 -0.257747 -1.131660 0.203972 19 6 0 0.985763 -1.150163 2.561047 20 1 0 -0.017521 -1.567758 2.475008 21 1 0 1.649406 -1.693311 1.873309 22 1 0 1.339540 -1.308141 3.579711 23 1 0 0.389732 1.774488 0.980274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352145 0.000000 3 N 2.440988 1.364344 0.000000 4 C 3.640377 2.410292 1.457294 0.000000 5 H 3.913857 2.883040 2.126763 1.098491 0.000000 6 H 3.897482 2.572804 2.093845 1.090543 1.775487 7 H 4.501094 3.294423 2.093891 1.090464 1.777705 8 C 1.459106 2.424017 3.733396 4.770705 5.013741 9 O 2.391994 2.848731 4.209409 5.012742 5.307529 10 O 2.323831 3.576209 4.764345 5.902278 6.052073 11 C 3.658856 4.791711 6.065927 7.119449 7.258040 12 C 4.696630 5.963162 7.135498 8.272619 8.349998 13 H 5.663790 6.879034 8.102876 9.197162 9.273892 14 H 4.800652 6.093643 7.185595 8.272828 8.216557 15 H 4.805321 6.104996 7.190967 8.444453 8.610801 16 H 3.984400 4.981860 6.283487 7.351204 7.631731 17 H 3.979612 4.968804 6.278189 7.155227 7.187139 18 H 1.079948 2.143462 2.788089 4.087979 4.269575 19 C 2.895498 2.421607 1.454220 2.449316 2.784960 20 H 2.767744 2.663470 2.091866 3.362076 3.813165 21 H 3.014928 2.818996 2.131014 2.881358 2.790188 22 H 3.955666 3.315882 2.083630 2.586983 2.965705 23 H 2.090631 1.085053 2.063462 2.586980 3.104047 6 7 8 9 10 6 H 0.000000 7 H 1.769885 0.000000 8 C 4.767698 5.711127 0.000000 9 O 4.738723 5.985566 1.215651 0.000000 10 O 6.027050 6.811814 1.360985 2.259772 0.000000 11 C 7.103231 8.071191 2.376465 2.657937 1.441983 12 C 8.383247 9.187750 3.653260 4.142874 2.387319 13 H 9.230387 10.137746 4.494722 4.765465 3.340688 14 H 8.475104 9.196264 3.943838 4.576156 2.652174 15 H 8.624584 9.280033 3.940640 4.569261 2.652552 16 H 7.228526 8.265831 2.634332 2.601976 2.070818 17 H 7.051173 8.172965 2.639826 2.614532 2.071017 18 H 4.577544 4.824886 2.181647 3.308396 2.467664 19 C 3.377573 2.677089 4.350927 5.122768 5.060626 20 H 4.156337 3.578490 4.161930 5.045095 4.699807 21 H 3.853782 3.248687 4.427758 5.296765 4.974590 22 H 3.587566 2.351270 5.400963 6.107498 6.140454 23 H 2.273466 3.523975 2.586543 2.510487 3.915264 11 12 13 14 15 11 C 0.000000 12 C 1.514050 0.000000 13 H 2.145783 1.092558 0.000000 14 H 2.161212 1.091708 1.770251 0.000000 15 H 2.161193 1.091709 1.770222 1.770482 0.000000 16 H 1.091689 2.172176 2.510633 3.078987 2.522171 17 H 1.091838 2.172039 2.510147 2.522256 3.078933 18 H 3.908876 4.632644 5.684570 4.597088 4.594409 19 C 6.476587 7.296454 8.341413 7.225052 7.216398 20 H 6.117361 6.827322 7.883310 6.829512 6.601832 21 H 6.392874 7.099390 8.156811 6.867293 7.093457 22 H 7.554012 8.368623 9.417129 8.294546 8.250794 23 H 4.901392 6.237295 7.044300 6.460306 6.489092 16 17 18 19 20 16 H 0.000000 17 H 1.761346 0.000000 18 H 4.370709 4.374336 0.000000 19 C 6.812246 6.822219 2.665044 0.000000 20 H 6.391121 6.625686 2.324972 1.090122 0.000000 21 H 6.895150 6.664342 2.596030 1.099280 1.776640 22 H 7.854720 7.901285 3.738728 1.089858 1.769006 23 H 4.960500 4.923684 3.076942 3.377525 3.683842 21 22 23 21 H 0.000000 22 H 1.776564 0.000000 23 H 3.796040 4.142681 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8000201 0.4864002 0.4407292 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.7044066231 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.56D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001991 -0.003755 0.000883 Rot= 0.999996 0.001591 0.000885 0.002254 Ang= 0.33 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 Symmetry not 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) = -479.923659978 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010052 0.000978663 0.003431291 2 6 0.004446004 0.000636769 -0.003029621 3 7 0.001242696 -0.004969329 -0.001410076 4 6 -0.001832588 0.003090323 0.001567648 5 1 -0.000221433 -0.000014802 0.000091490 6 1 0.000077580 -0.000232982 -0.000081513 7 1 0.000126558 0.000096593 0.000406411 8 6 -0.000642077 0.000852799 -0.000647798 9 8 0.000190928 -0.000574646 0.000216521 10 8 0.000126263 -0.000150804 0.000114308 11 6 -0.000019289 0.000003699 -0.000044489 12 6 0.000028329 -0.000013697 0.000028512 13 1 0.000007947 0.000010503 0.000016374 14 1 -0.000004288 -0.000001761 -0.000004772 15 1 0.000006645 0.000010676 0.000000542 16 1 -0.000004927 0.000011888 0.000016804 17 1 -0.000005122 -0.000016990 0.000026105 18 1 0.000082056 -0.000131856 -0.000148634 19 6 -0.000405015 -0.000199446 -0.000105574 20 1 -0.000002700 -0.000065448 -0.000033271 21 1 -0.000002889 0.000302845 -0.000015755 22 1 -0.000090440 0.000061676 0.000165956 23 1 -0.000094186 0.000315328 -0.000560458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969329 RMS 0.001191164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004151676 RMS 0.000672672 Search for a local minimum. Step number 13 out of a maximum of 107 on scan point 13 out of 31 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= -5.90D-05 DEPred=-1.00D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0010D+00 4.7203D-01 Trust test= 5.90D-01 RLast= 1.57D-01 DXMaxT set to 2.97D+00 ITU= 1 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00304 0.00413 0.00494 0.00583 Eigenvalues --- 0.01104 0.01880 0.02162 0.02526 0.03026 Eigenvalues --- 0.05415 0.05638 0.05700 0.05809 0.06929 Eigenvalues --- 0.07298 0.07390 0.07645 0.07805 0.11116 Eigenvalues --- 0.11549 0.13234 0.13628 0.14334 0.15367 Eigenvalues --- 0.15563 0.16004 0.16020 0.16219 0.16317 Eigenvalues --- 0.16499 0.17601 0.18318 0.20124 0.21702 Eigenvalues --- 0.22303 0.22869 0.24868 0.26809 0.28256 Eigenvalues --- 0.30614 0.32697 0.33460 0.33879 0.34394 Eigenvalues --- 0.34541 0.34543 0.34594 0.34619 0.34654 Eigenvalues --- 0.34864 0.35043 0.35289 0.35562 0.36121 Eigenvalues --- 0.36299 0.38822 0.39598 0.46151 0.52438 Eigenvalues --- 0.60190 0.960591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-4.52506096D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39126 0.36947 0.23927 Iteration 1 RMS(Cart)= 0.01239351 RMS(Int)= 0.00013158 Iteration 2 RMS(Cart)= 0.00013314 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004050 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55518 -0.00130 -0.00259 0.00062 -0.00197 2.55321 R2 2.75731 0.00041 0.00109 0.00026 0.00135 2.75866 R3 2.04081 0.00012 0.00091 -0.00050 0.00041 2.04122 R4 2.57824 0.00061 0.00146 -0.00005 0.00141 2.57965 R5 2.05045 0.00039 0.00124 -0.00036 0.00088 2.05134 R6 2.75389 0.00062 -0.00211 0.00273 0.00062 2.75450 R7 2.74808 -0.00011 -0.00075 -0.00012 -0.00088 2.74720 R8 2.07585 -0.00022 -0.00017 -0.00038 -0.00056 2.07529 R9 2.06083 -0.00023 -0.00062 -0.00016 -0.00078 2.06004 R10 2.06068 0.00040 0.00273 -0.00121 0.00152 2.06219 R11 2.29725 -0.00061 -0.00069 0.00004 -0.00065 2.29660 R12 2.57189 -0.00005 -0.00146 0.00097 -0.00048 2.57140 R13 2.72495 -0.00003 0.00093 -0.00058 0.00035 2.72530 R14 2.86114 -0.00004 -0.00028 0.00008 -0.00020 2.86094 R15 2.06299 0.00002 0.00002 -0.00001 0.00001 2.06300 R16 2.06328 -0.00003 -0.00020 0.00010 -0.00010 2.06318 R17 2.06463 -0.00001 -0.00003 0.00001 -0.00002 2.06462 R18 2.06303 -0.00000 -0.00002 -0.00000 -0.00002 2.06301 R19 2.06303 -0.00001 -0.00004 0.00000 -0.00004 2.06299 R20 2.06003 0.00003 -0.00004 -0.00017 -0.00022 2.05982 R21 2.07734 -0.00014 -0.00103 0.00057 -0.00046 2.07687 R22 2.05953 0.00012 0.00046 0.00008 0.00054 2.06007 A1 2.07856 0.00018 0.00346 -0.00234 0.00112 2.07969 A2 2.15053 0.00000 -0.00143 0.00192 0.00050 2.15103 A3 2.05402 -0.00019 -0.00200 0.00038 -0.00161 2.05241 A4 2.23304 -0.00052 -0.00401 0.00231 -0.00166 2.23139 A5 2.05468 -0.00020 -0.00209 0.00001 -0.00203 2.05266 A6 1.99517 0.00077 0.00579 -0.00221 0.00362 1.99879 A7 2.04743 -0.00089 -0.00067 0.00006 -0.00039 2.04703 A8 2.06666 -0.00024 0.00194 0.00038 0.00255 2.06921 A9 1.99919 0.00186 0.00503 -0.00099 0.00426 2.00345 A10 1.95254 -0.00017 0.00070 -0.00233 -0.00163 1.95091 A11 1.91454 -0.00003 -0.00068 0.00043 -0.00025 1.91430 A12 1.91469 0.00028 0.00562 -0.00234 0.00328 1.91797 A13 1.89199 0.00001 -0.00173 0.00089 -0.00084 1.89115 A14 1.89556 -0.00002 -0.00190 0.00133 -0.00056 1.89500 A15 1.89343 -0.00006 -0.00223 0.00220 -0.00002 1.89340 A16 2.20949 -0.00008 -0.00147 0.00096 -0.00051 2.20898 A17 1.93613 -0.00026 -0.00026 -0.00044 -0.00070 1.93544 A18 2.13752 0.00034 0.00171 -0.00051 0.00119 2.13871 A19 2.02327 -0.00002 -0.00011 0.00002 -0.00009 2.02318 A20 1.87974 -0.00003 -0.00023 0.00008 -0.00015 1.87958 A21 1.89978 0.00000 -0.00071 0.00052 -0.00019 1.89959 A22 1.89990 0.00000 -0.00031 0.00005 -0.00027 1.89963 A23 1.95342 0.00002 0.00038 -0.00016 0.00022 1.95364 A24 1.95306 0.00001 0.00045 -0.00027 0.00018 1.95325 A25 1.87693 -0.00001 0.00037 -0.00019 0.00018 1.87711 A26 1.91563 -0.00002 -0.00029 0.00018 -0.00011 1.91552 A27 1.93795 0.00002 0.00012 -0.00004 0.00008 1.93804 A28 1.93793 -0.00001 0.00005 -0.00011 -0.00006 1.93786 A29 1.88986 0.00000 -0.00006 0.00006 0.00000 1.88986 A30 1.88981 0.00001 0.00002 -0.00001 0.00001 1.88983 A31 1.89130 0.00000 0.00016 -0.00008 0.00008 1.89137 A32 1.91597 0.00015 0.00104 -0.00050 0.00054 1.91651 A33 1.96165 -0.00039 -0.00238 0.00058 -0.00179 1.95985 A34 1.90474 -0.00005 -0.00180 0.00104 -0.00075 1.90399 A35 1.89332 0.00011 0.00029 0.00058 0.00087 1.89419 A36 1.89335 -0.00002 0.00091 -0.00079 0.00012 1.89347 A37 1.89354 0.00021 0.00205 -0.00097 0.00109 1.89462 D1 3.10562 -0.00120 -0.00059 -0.00181 -0.00241 3.10321 D2 -0.06329 0.00096 -0.00868 0.00319 -0.00549 -0.06878 D3 -0.02242 -0.00120 -0.00603 0.00196 -0.00407 -0.02649 D4 3.09185 0.00096 -0.01412 0.00696 -0.00715 3.08470 D5 -0.01572 0.00004 -0.00421 0.00484 0.00063 -0.01509 D6 3.11552 -0.00004 -0.00606 0.00567 -0.00040 3.11512 D7 3.11307 0.00005 0.00092 0.00129 0.00221 3.11529 D8 -0.03887 -0.00003 -0.00094 0.00212 0.00118 -0.03769 D9 2.51327 0.00415 0.00000 0.00000 -0.00000 2.51327 D10 -0.00311 0.00229 -0.01338 0.00125 -0.01210 -0.01520 D11 -0.60178 0.00206 0.00797 -0.00489 0.00307 -0.59871 D12 -3.11816 0.00021 -0.00541 -0.00364 -0.00902 -3.12719 D13 -1.40443 -0.00057 -0.02999 0.00013 -0.02984 -1.43427 D14 0.69577 -0.00069 -0.03217 0.00003 -0.03211 0.66366 D15 2.77396 -0.00062 -0.03188 0.00157 -0.03029 2.74367 D16 1.13562 0.00052 -0.01810 -0.00060 -0.01872 1.11690 D17 -3.04737 0.00040 -0.02027 -0.00070 -0.02099 -3.06836 D18 -0.96918 0.00048 -0.01999 0.00083 -0.01917 -0.98835 D19 -0.91048 0.00053 0.02037 0.00368 0.02404 -0.88644 D20 1.19837 0.00051 0.01988 0.00445 0.02432 1.22269 D21 -2.98342 0.00049 0.01972 0.00431 0.02402 -2.95940 D22 2.83969 -0.00035 0.00927 0.00454 0.01382 2.85352 D23 -1.33464 -0.00037 0.00878 0.00532 0.01411 -1.32053 D24 0.76675 -0.00039 0.00863 0.00518 0.01381 0.78056 D25 -3.12811 0.00003 0.00095 -0.00080 0.00015 -3.12796 D26 0.00363 -0.00005 -0.00084 0.00000 -0.00084 0.00279 D27 -3.13526 -0.00001 0.00015 -0.00022 -0.00007 -3.13533 D28 -1.01401 0.00000 0.00006 -0.00006 0.00000 -1.01401 D29 1.02703 -0.00000 -0.00007 0.00003 -0.00004 1.02699 D30 -3.14119 -0.00000 -0.00041 0.00034 -0.00006 -3.14126 D31 -1.05229 -0.00000 -0.00059 0.00051 -0.00008 -1.05237 D32 1.05316 0.00001 -0.00028 0.00031 0.00003 1.05319 D33 1.05449 0.00001 0.00039 -0.00026 0.00013 1.05462 D34 -3.13979 0.00001 0.00021 -0.00009 0.00012 -3.13967 D35 -1.03434 0.00001 0.00052 -0.00029 0.00023 -1.03412 D36 -1.05375 -0.00001 -0.00067 0.00029 -0.00038 -1.05413 D37 1.03515 -0.00001 -0.00086 0.00046 -0.00040 1.03476 D38 3.14060 -0.00001 -0.00054 0.00026 -0.00029 3.14031 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.049340 0.001800 NO RMS Displacement 0.012389 0.001200 NO Predicted change in Energy=-2.278595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213936 -0.051038 0.164989 2 6 0 0.361123 0.700823 1.129089 3 7 0 0.954803 0.273836 2.281780 4 6 0 2.124489 1.010804 2.743699 5 1 0 3.039020 0.688227 2.228322 6 1 0 1.983860 2.075926 2.558987 7 1 0 2.258404 0.860385 3.816222 8 6 0 -0.839896 0.611685 -0.975208 9 8 0 -0.920933 1.809939 -1.161207 10 8 0 -1.334104 -0.300701 -1.855487 11 6 0 -1.963054 0.238678 -3.035887 12 6 0 -2.448379 -0.926510 -3.871847 13 1 0 -2.931991 -0.554557 -4.778177 14 1 0 -1.617512 -1.570377 -4.166631 15 1 0 -3.172173 -1.529701 -3.320427 16 1 0 -2.783222 0.891591 -2.731218 17 1 0 -1.236831 0.851399 -3.573633 18 1 0 -0.246267 -1.130272 0.196048 19 6 0 0.983273 -1.152416 2.561789 20 1 0 -0.018524 -1.569266 2.458088 21 1 0 1.659403 -1.696262 1.887282 22 1 0 1.317851 -1.307757 3.587626 23 1 0 0.389342 1.775562 0.979109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351102 0.000000 3 N 2.439734 1.365090 0.000000 4 C 3.639436 2.410916 1.457620 0.000000 5 H 3.922446 2.894755 2.125685 1.098197 0.000000 6 H 3.884007 2.562966 2.093641 1.090128 1.774377 7 H 4.502739 3.293299 2.097123 1.091267 1.777758 8 C 1.459821 2.424553 3.734041 4.772541 5.031347 9 O 2.392044 2.849432 4.210958 5.016125 5.331827 10 O 2.323668 3.575548 4.763001 5.902070 6.064627 11 C 3.659092 4.791910 6.065700 7.120942 7.275626 12 C 4.696300 5.962456 7.133696 8.272229 8.362476 13 H 5.663589 6.878689 8.101630 9.197661 9.289161 14 H 4.800140 6.092454 7.183310 8.271501 8.226786 15 H 4.804761 6.103901 7.188143 8.442892 8.618976 16 H 3.984695 4.982496 6.283678 7.353541 7.650941 17 H 3.979698 4.969076 6.278750 7.157693 7.209175 18 H 1.080165 2.142988 2.786462 4.085979 4.269682 19 C 2.896721 2.423674 1.453757 2.452547 2.779435 20 H 2.757083 2.657757 2.091764 3.366132 3.807577 21 H 3.030257 2.829559 2.129172 2.877145 2.775867 22 H 3.954764 3.315739 2.082900 2.595882 2.965481 23 H 2.088828 1.085520 2.066853 2.590245 3.124680 6 7 8 9 10 6 H 0.000000 7 H 1.770184 0.000000 8 C 4.754801 5.711315 0.000000 9 O 4.727411 5.982026 1.215309 0.000000 10 O 6.012057 6.813407 1.360729 2.259986 0.000000 11 C 7.089163 8.072089 2.376345 2.658816 1.442169 12 C 8.367497 9.189843 3.652914 4.143527 2.387248 13 H 9.215151 10.139327 4.494391 4.766305 3.340629 14 H 8.455729 9.200938 3.943509 4.576497 2.652128 15 H 8.611198 9.280917 3.940190 4.569848 2.652354 16 H 7.219002 8.263651 2.634091 2.603155 2.070847 17 H 7.034297 8.174759 2.639475 2.615031 2.070947 18 H 4.564719 4.831330 2.181434 3.307893 2.465842 19 C 3.379848 2.692755 4.352740 5.124670 5.060433 20 H 4.160186 3.596128 4.149545 5.033157 4.684756 21 H 3.845239 3.258229 4.446006 5.314590 4.991693 22 H 3.598747 2.374392 5.399961 6.106030 6.137956 23 H 2.264668 3.518544 2.585535 2.509772 3.913575 11 12 13 14 15 11 C 0.000000 12 C 1.513946 0.000000 13 H 2.145608 1.092549 0.000000 14 H 2.161171 1.091697 1.770236 0.000000 15 H 2.161041 1.091687 1.770206 1.770505 0.000000 16 H 1.091694 2.172245 2.510681 3.079055 2.522124 17 H 1.091786 2.172037 2.510221 2.522214 3.078847 18 H 3.907274 4.630183 5.682207 4.594233 4.591957 19 C 6.476879 7.295132 8.340373 7.225677 7.211833 20 H 6.101936 6.810684 7.866477 6.814959 6.583183 21 H 6.411223 7.115755 8.173906 6.885048 7.105779 22 H 7.551604 8.365021 9.413561 8.295410 8.242012 23 H 4.900609 6.235834 7.043227 6.457663 6.488078 16 17 18 19 20 16 H 0.000000 17 H 1.761421 0.000000 18 H 4.369549 4.372497 0.000000 19 C 6.810314 6.825506 2.666268 0.000000 20 H 6.374031 6.612529 2.315471 1.090007 0.000000 21 H 6.911182 6.685831 2.610018 1.099035 1.776903 22 H 7.847529 7.903922 3.739086 1.090144 1.769220 23 H 4.961158 4.921988 3.075883 3.380930 3.679893 21 22 23 21 H 0.000000 22 H 1.777290 0.000000 23 H 3.806757 4.144074 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7936001 0.4864060 0.4407189 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6635303527 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.62D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000251 0.000681 -0.000391 Rot= 1.000000 -0.000496 -0.000261 -0.000563 Ang= -0.09 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 Symmetry not 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) = -479.923682806 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003782689 0.000299815 0.002319603 2 6 0.005244764 0.000612826 -0.002484199 3 7 0.000583358 -0.003376945 -0.001704103 4 6 -0.001935232 0.002328059 0.001979668 5 1 -0.000051620 -0.000016017 -0.000013250 6 1 -0.000048597 -0.000074995 -0.000022826 7 1 -0.000034388 -0.000054791 0.000025839 8 6 -0.000049074 0.000281882 -0.000013715 9 8 0.000019636 -0.000147886 0.000025670 10 8 -0.000045511 -0.000071151 -0.000095949 11 6 0.000043874 -0.000026222 0.000065796 12 6 -0.000003243 -0.000001505 -0.000010107 13 1 0.000000717 0.000000409 0.000004182 14 1 0.000000813 -0.000001704 -0.000000024 15 1 -0.000000146 -0.000001847 0.000001922 16 1 -0.000008838 0.000007650 -0.000003898 17 1 -0.000003814 0.000004046 -0.000006381 18 1 0.000001524 -0.000006029 -0.000026265 19 6 0.000048014 0.000196615 -0.000017337 20 1 -0.000003605 0.000018087 0.000006065 21 1 0.000026130 -0.000004381 -0.000007568 22 1 0.000014496 -0.000010089 0.000037445 23 1 -0.000016569 0.000044174 -0.000060568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244764 RMS 0.001088553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004057200 RMS 0.000611614 Search for a local minimum. Step number 14 out of a maximum of 107 on scan point 13 out of 31 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= -2.28D-05 DEPred=-2.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 5.0010D+00 2.4667D-01 Trust test= 1.00D+00 RLast= 8.22D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00316 0.00412 0.00495 0.00583 Eigenvalues --- 0.01105 0.01894 0.02160 0.02526 0.02973 Eigenvalues --- 0.05416 0.05638 0.05701 0.05810 0.06973 Eigenvalues --- 0.07296 0.07410 0.07650 0.07781 0.11126 Eigenvalues --- 0.11774 0.13379 0.13631 0.14636 0.15369 Eigenvalues --- 0.15723 0.16005 0.16022 0.16163 0.16237 Eigenvalues --- 0.16676 0.17645 0.18558 0.20179 0.21389 Eigenvalues --- 0.22306 0.22898 0.24834 0.26657 0.28234 Eigenvalues --- 0.30640 0.32685 0.33566 0.33821 0.34385 Eigenvalues --- 0.34534 0.34546 0.34585 0.34619 0.34653 Eigenvalues --- 0.34889 0.35104 0.35265 0.35472 0.36117 Eigenvalues --- 0.36511 0.38609 0.39210 0.47450 0.52224 Eigenvalues --- 0.59340 0.957171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.05906139D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95231 0.04030 0.00032 0.00707 Iteration 1 RMS(Cart)= 0.00125684 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55321 -0.00017 0.00004 -0.00039 -0.00035 2.55286 R2 2.75866 0.00007 -0.00003 0.00031 0.00028 2.75895 R3 2.04122 0.00001 -0.00001 0.00003 0.00002 2.04124 R4 2.57965 -0.00006 -0.00003 0.00008 0.00005 2.57970 R5 2.05134 0.00005 -0.00002 0.00018 0.00015 2.05149 R6 2.75450 0.00007 -0.00002 0.00039 0.00037 2.75487 R7 2.74720 -0.00019 0.00005 -0.00058 -0.00052 2.74668 R8 2.07529 -0.00003 0.00002 -0.00011 -0.00009 2.07520 R9 2.06004 -0.00006 0.00002 -0.00022 -0.00020 2.05985 R10 2.06219 0.00003 -0.00003 0.00013 0.00010 2.06230 R11 2.29660 -0.00015 0.00002 -0.00023 -0.00021 2.29639 R12 2.57140 0.00009 -0.00001 0.00020 0.00019 2.57160 R13 2.72530 -0.00006 0.00001 -0.00018 -0.00017 2.72513 R14 2.86094 0.00001 0.00000 0.00002 0.00002 2.86097 R15 2.06300 0.00001 -0.00000 0.00004 0.00003 2.06304 R16 2.06318 0.00000 0.00000 0.00001 0.00001 2.06319 R17 2.06462 -0.00000 0.00000 -0.00002 -0.00002 2.06460 R18 2.06301 0.00000 0.00000 0.00001 0.00001 2.06301 R19 2.06299 0.00000 0.00000 0.00001 0.00001 2.06300 R20 2.05982 -0.00000 -0.00000 0.00004 0.00004 2.05986 R21 2.07687 0.00002 0.00001 0.00005 0.00006 2.07694 R22 2.06007 0.00004 -0.00002 0.00014 0.00011 2.06019 A1 2.07969 0.00000 -0.00002 0.00013 0.00012 2.07980 A2 2.15103 0.00002 -0.00001 0.00009 0.00008 2.15111 A3 2.05241 -0.00002 0.00002 -0.00022 -0.00019 2.05221 A4 2.23139 -0.00008 0.00005 -0.00074 -0.00070 2.23069 A5 2.05266 0.00004 0.00004 -0.00010 -0.00006 2.05259 A6 1.99879 0.00009 -0.00008 0.00086 0.00078 1.99957 A7 2.04703 -0.00025 -0.00008 -0.00003 -0.00010 2.04694 A8 2.06921 -0.00018 -0.00016 0.00046 0.00030 2.06951 A9 2.00345 0.00107 -0.00020 -0.00075 -0.00094 2.00250 A10 1.95091 -0.00004 0.00008 -0.00028 -0.00021 1.95070 A11 1.91430 -0.00007 0.00001 -0.00048 -0.00047 1.91382 A12 1.91797 -0.00006 -0.00009 -0.00032 -0.00041 1.91756 A13 1.89115 0.00005 0.00002 0.00030 0.00032 1.89147 A14 1.89500 0.00005 0.00001 0.00034 0.00035 1.89535 A15 1.89340 0.00007 -0.00002 0.00048 0.00045 1.89386 A16 2.20898 0.00002 0.00000 0.00004 0.00004 2.20902 A17 1.93544 -0.00005 0.00002 -0.00025 -0.00023 1.93521 A18 2.13871 0.00003 -0.00002 0.00021 0.00018 2.13890 A19 2.02318 -0.00000 -0.00000 0.00001 0.00000 2.02319 A20 1.87958 -0.00000 0.00000 -0.00000 -0.00000 1.87958 A21 1.89959 0.00000 -0.00000 0.00004 0.00004 1.89963 A22 1.89963 0.00001 -0.00000 0.00008 0.00008 1.89972 A23 1.95364 -0.00000 0.00000 -0.00005 -0.00005 1.95359 A24 1.95325 -0.00000 -0.00000 -0.00001 -0.00001 1.95323 A25 1.87711 -0.00000 0.00000 -0.00005 -0.00005 1.87706 A26 1.91552 -0.00000 0.00000 -0.00003 -0.00002 1.91550 A27 1.93804 0.00000 -0.00000 0.00002 0.00002 1.93805 A28 1.93786 -0.00000 0.00000 -0.00000 -0.00000 1.93786 A29 1.88986 0.00000 -0.00000 0.00002 0.00002 1.88988 A30 1.88983 0.00000 -0.00000 0.00000 0.00000 1.88983 A31 1.89137 -0.00000 -0.00000 -0.00001 -0.00001 1.89137 A32 1.91651 -0.00002 -0.00000 -0.00005 -0.00006 1.91646 A33 1.95985 -0.00000 0.00005 -0.00003 0.00003 1.95988 A34 1.90399 0.00001 -0.00003 -0.00002 -0.00006 1.90393 A35 1.89419 0.00002 -0.00001 0.00020 0.00019 1.89438 A36 1.89347 0.00000 0.00001 -0.00010 -0.00009 1.89338 A37 1.89462 -0.00000 -0.00001 -0.00001 -0.00002 1.89460 D1 3.10321 -0.00115 0.00000 -0.00123 -0.00122 3.10199 D2 -0.06878 0.00110 0.00022 -0.00049 -0.00027 -0.06905 D3 -0.02649 -0.00114 -0.00003 -0.00113 -0.00116 -0.02765 D4 3.08470 0.00111 0.00020 -0.00039 -0.00020 3.08450 D5 -0.01509 0.00001 -0.00005 -0.00066 -0.00071 -0.01580 D6 3.11512 -0.00001 -0.00002 -0.00082 -0.00083 3.11429 D7 3.11529 0.00000 -0.00002 -0.00075 -0.00077 3.11452 D8 -0.03769 -0.00001 0.00001 -0.00090 -0.00090 -0.03859 D9 2.51327 0.00406 0.00000 0.00000 0.00000 2.51327 D10 -0.01520 0.00261 0.00078 0.00079 0.00157 -0.01364 D11 -0.59871 0.00187 -0.00022 -0.00070 -0.00092 -0.59963 D12 -3.12719 0.00042 0.00056 0.00008 0.00064 -3.12654 D13 -1.43427 -0.00048 0.00105 0.00085 0.00190 -1.43237 D14 0.66366 -0.00049 0.00113 0.00072 0.00185 0.66551 D15 2.74367 -0.00048 0.00105 0.00082 0.00187 2.74554 D16 1.11690 0.00050 0.00031 0.00050 0.00082 1.11771 D17 -3.06836 0.00049 0.00039 0.00038 0.00077 -3.06759 D18 -0.98835 0.00050 0.00031 0.00047 0.00079 -0.98756 D19 -0.88644 0.00049 -0.00117 0.00053 -0.00065 -0.88709 D20 1.22269 0.00049 -0.00116 0.00073 -0.00043 1.22226 D21 -2.95940 0.00049 -0.00116 0.00069 -0.00048 -2.95987 D22 2.85352 -0.00049 -0.00045 0.00106 0.00060 2.85412 D23 -1.32053 -0.00049 -0.00044 0.00126 0.00082 -1.31971 D24 0.78056 -0.00049 -0.00044 0.00122 0.00078 0.78134 D25 -3.12796 0.00000 -0.00001 -0.00001 -0.00001 -3.12798 D26 0.00279 -0.00001 0.00002 -0.00016 -0.00014 0.00265 D27 -3.13533 -0.00000 0.00000 -0.00039 -0.00038 -3.13571 D28 -1.01401 -0.00000 0.00000 -0.00043 -0.00042 -1.01443 D29 1.02699 0.00000 0.00000 -0.00042 -0.00041 1.02658 D30 -3.14126 -0.00000 0.00000 -0.00018 -0.00018 -3.14143 D31 -1.05237 -0.00000 0.00000 -0.00017 -0.00016 -1.05253 D32 1.05319 -0.00000 0.00000 -0.00016 -0.00016 1.05303 D33 1.05462 -0.00000 0.00000 -0.00019 -0.00019 1.05443 D34 -3.13967 -0.00000 0.00000 -0.00018 -0.00018 -3.13985 D35 -1.03412 -0.00000 0.00000 -0.00018 -0.00018 -1.03429 D36 -1.05413 0.00000 0.00000 -0.00009 -0.00008 -1.05422 D37 1.03476 0.00000 0.00000 -0.00007 -0.00007 1.03469 D38 3.14031 0.00000 0.00000 -0.00007 -0.00007 3.14024 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005226 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-5.301299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213963 -0.049917 0.165204 2 6 0 0.361583 0.701936 1.128757 3 7 0 0.954323 0.274254 2.281707 4 6 0 2.125057 1.009815 2.743831 5 1 0 3.038811 0.687097 2.227270 6 1 0 1.984677 2.075087 2.560409 7 1 0 2.259257 0.857620 3.816122 8 6 0 -0.840373 0.612601 -0.975058 9 8 0 -0.921925 1.810701 -1.161101 10 8 0 -1.334107 -0.300300 -1.855227 11 6 0 -1.963420 0.238464 -3.035602 12 6 0 -2.447594 -0.927184 -3.871612 13 1 0 -2.931627 -0.555653 -4.777880 14 1 0 -1.616089 -1.570197 -4.166474 15 1 0 -3.170749 -1.531147 -3.320190 16 1 0 -2.784269 0.890598 -2.731031 17 1 0 -1.237791 0.851909 -3.573334 18 1 0 -0.246603 -1.129148 0.196476 19 6 0 0.982648 -1.151803 2.561284 20 1 0 -0.019207 -1.568507 2.457324 21 1 0 1.659009 -1.695527 1.886857 22 1 0 1.316935 -1.307384 3.587243 23 1 0 0.390162 1.776685 0.978334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350915 0.000000 3 N 2.439174 1.365117 0.000000 4 C 3.639144 2.411036 1.457815 0.000000 5 H 3.921205 2.893872 2.125674 1.098148 0.000000 6 H 3.884156 2.563124 2.093395 1.090025 1.774457 7 H 4.502182 3.293529 2.097044 1.091320 1.777985 8 C 1.459971 2.424607 3.733890 4.773017 5.030758 9 O 2.392110 2.849597 4.211164 5.017371 5.332070 10 O 2.323694 3.575472 4.762484 5.901996 6.063344 11 C 3.659088 4.791903 6.065335 7.121270 7.274711 12 C 4.696231 5.962315 7.133010 8.271952 8.360795 13 H 5.663527 6.878599 8.101057 9.197657 9.287771 14 H 4.800067 6.092065 7.182483 8.270729 8.224563 15 H 4.804644 6.103865 7.187278 8.442418 8.617051 16 H 3.984873 4.982966 6.283669 7.354578 7.650779 17 H 3.979721 4.968919 6.278579 7.158230 7.208571 18 H 1.080177 2.142873 2.785669 4.085212 4.268116 19 C 2.896073 2.423676 1.453481 2.451738 2.778655 20 H 2.756422 2.658007 2.091500 3.365665 3.806855 21 H 3.029876 2.829462 2.128973 2.875845 2.774280 22 H 3.954141 3.315753 2.082665 2.594960 2.965188 23 H 2.088689 1.085601 2.067452 2.591319 3.124482 6 7 8 9 10 6 H 0.000000 7 H 1.770433 0.000000 8 C 4.755975 5.711667 0.000000 9 O 4.729468 5.983396 1.215198 0.000000 10 O 6.012872 6.813020 1.360830 2.260095 0.000000 11 C 7.090557 8.072204 2.376353 2.659022 1.442078 12 C 8.368366 9.189190 3.652960 4.143736 2.387183 13 H 9.216362 10.139008 4.494398 4.766511 3.340536 14 H 8.456038 9.199698 3.943536 4.576527 2.652172 15 H 8.611899 9.279985 3.940299 4.570211 2.652236 16 H 7.221163 8.264590 2.634285 2.603766 2.070807 17 H 7.035856 8.175172 2.639365 2.614942 2.070931 18 H 4.564418 4.829950 2.181454 3.307837 2.465591 19 C 3.378888 2.691120 4.352269 5.124450 5.059445 20 H 4.159562 3.594972 4.148830 5.032589 4.683525 21 H 3.844120 3.255905 4.445776 5.314593 4.990851 22 H 3.597413 2.372256 5.399529 6.105876 6.136996 23 H 2.265941 3.520119 2.585546 2.509962 3.913570 11 12 13 14 15 11 C 0.000000 12 C 1.513958 0.000000 13 H 2.145595 1.092541 0.000000 14 H 2.161195 1.091700 1.770242 0.000000 15 H 2.161055 1.091692 1.770205 1.770506 0.000000 16 H 1.091712 2.172235 2.510567 3.079067 2.522167 17 H 1.091792 2.172042 2.510228 2.522206 3.078859 18 H 3.906936 4.629739 5.681766 4.594056 4.591207 19 C 6.475902 7.293776 8.339081 7.224350 7.210157 20 H 6.100602 6.809096 7.864874 6.813570 6.581283 21 H 6.410376 7.114387 8.172636 6.883662 7.104008 22 H 7.550659 8.363656 9.412261 8.294085 8.240268 23 H 4.900730 6.235842 7.043300 6.457221 6.488386 16 17 18 19 20 16 H 0.000000 17 H 1.761410 0.000000 18 H 4.369144 4.372471 0.000000 19 C 6.809528 6.824863 2.665312 0.000000 20 H 6.372739 6.611520 2.314342 1.090029 0.000000 21 H 6.910546 6.685400 2.609508 1.099068 1.777069 22 H 7.846756 7.903356 3.738144 1.090204 1.769231 23 H 4.962010 4.921699 3.075814 3.381245 3.680395 21 22 23 21 H 0.000000 22 H 1.777353 0.000000 23 H 3.806789 4.144490 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7928033 0.4864549 0.4407642 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6775905036 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.63D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000181 0.000510 0.000066 Rot= 1.000000 -0.000001 -0.000005 -0.000020 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) = -479.923683297 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003889617 0.000267539 0.002088406 2 6 0.005185398 0.000605178 -0.002384005 3 7 0.000812999 -0.003153962 -0.001632398 4 6 -0.002090699 0.002283455 0.001951420 5 1 -0.000016545 -0.000010138 0.000001134 6 1 -0.000001050 0.000005449 -0.000002623 7 1 -0.000011392 -0.000011092 -0.000024796 8 6 0.000024434 0.000076877 0.000032216 9 8 -0.000000393 -0.000047292 -0.000006822 10 8 -0.000023709 -0.000018905 -0.000039137 11 6 0.000017152 -0.000012575 0.000034175 12 6 -0.000004850 0.000001760 -0.000008655 13 1 -0.000001237 -0.000001252 -0.000001673 14 1 0.000000375 0.000000780 0.000001121 15 1 0.000001283 0.000000939 0.000001136 16 1 -0.000006096 0.000003848 -0.000004947 17 1 -0.000001499 0.000000351 -0.000004802 18 1 0.000001348 0.000007616 -0.000019727 19 6 -0.000038088 0.000042974 0.000007293 20 1 0.000017740 -0.000011481 0.000000214 21 1 0.000004915 -0.000014210 -0.000001337 22 1 0.000003137 -0.000011770 0.000000401 23 1 0.000016392 -0.000004089 0.000013409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185398 RMS 0.001071279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004068609 RMS 0.000611653 Search for a local minimum. Step number 15 out of a maximum of 107 on scan point 13 out of 31 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= -4.90D-07 DEPred=-5.30D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 5.37D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00316 0.00406 0.00506 0.00582 Eigenvalues --- 0.01118 0.01893 0.02154 0.02536 0.02977 Eigenvalues --- 0.05416 0.05627 0.05693 0.05810 0.06956 Eigenvalues --- 0.07314 0.07420 0.07702 0.07744 0.11116 Eigenvalues --- 0.11831 0.13489 0.13630 0.13862 0.15273 Eigenvalues --- 0.15964 0.16003 0.16018 0.16227 0.16313 Eigenvalues --- 0.16920 0.18137 0.19636 0.20087 0.20517 Eigenvalues --- 0.22313 0.23471 0.24905 0.26845 0.28218 Eigenvalues --- 0.30707 0.33225 0.33503 0.33620 0.34409 Eigenvalues --- 0.34510 0.34551 0.34569 0.34622 0.34656 Eigenvalues --- 0.34891 0.35095 0.35264 0.35480 0.36080 Eigenvalues --- 0.36779 0.38400 0.39072 0.47747 0.51974 Eigenvalues --- 0.59114 0.946041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-1.50778542D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94559 0.11046 -0.02194 -0.02121 -0.01289 Iteration 1 RMS(Cart)= 0.00062821 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55286 0.00002 0.00005 -0.00002 0.00003 2.55289 R2 2.75895 -0.00000 0.00000 0.00000 0.00000 2.75895 R3 2.04124 -0.00001 -0.00003 0.00001 -0.00002 2.04121 R4 2.57970 -0.00004 -0.00000 -0.00011 -0.00011 2.57958 R5 2.05149 -0.00001 -0.00003 0.00001 -0.00002 2.05147 R6 2.75487 0.00005 0.00014 0.00005 0.00019 2.75506 R7 2.74668 -0.00000 0.00002 -0.00012 -0.00009 2.74659 R8 2.07520 -0.00001 -0.00002 -0.00002 -0.00004 2.07516 R9 2.05985 0.00001 0.00000 -0.00001 -0.00001 2.05984 R10 2.06230 -0.00002 -0.00007 0.00000 -0.00007 2.06222 R11 2.29639 -0.00005 0.00001 -0.00007 -0.00006 2.29633 R12 2.57160 0.00004 0.00004 0.00008 0.00012 2.57172 R13 2.72513 -0.00002 -0.00002 -0.00006 -0.00008 2.72505 R14 2.86097 0.00000 0.00000 0.00002 0.00002 2.86099 R15 2.06304 0.00001 -0.00000 0.00002 0.00002 2.06306 R16 2.06319 0.00000 0.00000 0.00001 0.00001 2.06320 R17 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R18 2.06301 -0.00000 -0.00000 0.00000 -0.00000 2.06301 R19 2.06300 -0.00000 -0.00000 0.00000 0.00000 2.06300 R20 2.05986 -0.00001 -0.00001 -0.00002 -0.00003 2.05983 R21 2.07694 0.00001 0.00003 0.00002 0.00005 2.07698 R22 2.06019 0.00000 -0.00000 0.00003 0.00002 2.06021 A1 2.07980 -0.00001 -0.00014 0.00004 -0.00010 2.07970 A2 2.15111 0.00002 0.00011 0.00007 0.00017 2.15128 A3 2.05221 -0.00001 0.00003 -0.00010 -0.00007 2.05214 A4 2.23069 0.00007 0.00017 0.00009 0.00026 2.23095 A5 2.05259 0.00004 0.00000 -0.00005 -0.00005 2.05254 A6 1.99957 -0.00006 -0.00016 -0.00005 -0.00021 1.99936 A7 2.04694 -0.00031 0.00001 -0.00017 -0.00018 2.04676 A8 2.06951 -0.00026 0.00001 0.00011 0.00011 2.06962 A9 2.00250 0.00123 0.00000 0.00006 0.00005 2.00255 A10 1.95070 -0.00002 -0.00012 -0.00003 -0.00015 1.95055 A11 1.91382 0.00001 0.00005 -0.00006 -0.00001 1.91382 A12 1.91756 -0.00002 -0.00011 -0.00006 -0.00017 1.91739 A13 1.89147 0.00001 0.00003 0.00008 0.00011 1.89159 A14 1.89535 0.00001 0.00006 0.00000 0.00006 1.89541 A15 1.89386 0.00001 0.00010 0.00008 0.00018 1.89403 A16 2.20902 0.00002 0.00005 0.00005 0.00011 2.20912 A17 1.93521 -0.00000 -0.00001 -0.00003 -0.00004 1.93517 A18 2.13890 -0.00001 -0.00004 -0.00003 -0.00007 2.13883 A19 2.02319 -0.00001 0.00000 -0.00004 -0.00004 2.02315 A20 1.87958 0.00001 0.00000 0.00003 0.00004 1.87962 A21 1.89963 0.00000 0.00003 0.00002 0.00005 1.89967 A22 1.89972 0.00000 -0.00000 0.00005 0.00005 1.89976 A23 1.95359 -0.00001 -0.00001 -0.00005 -0.00005 1.95354 A24 1.95323 -0.00000 -0.00001 -0.00003 -0.00005 1.95319 A25 1.87706 0.00000 -0.00001 -0.00002 -0.00003 1.87703 A26 1.91550 0.00000 0.00001 0.00001 0.00002 1.91552 A27 1.93805 -0.00000 -0.00000 -0.00002 -0.00002 1.93803 A28 1.93786 -0.00000 -0.00001 -0.00001 -0.00001 1.93785 A29 1.88988 -0.00000 0.00000 0.00001 0.00001 1.88988 A30 1.88983 -0.00000 -0.00000 0.00001 0.00001 1.88984 A31 1.89137 0.00000 -0.00000 -0.00000 -0.00001 1.89136 A32 1.91646 0.00002 -0.00002 0.00011 0.00009 1.91655 A33 1.95988 0.00001 0.00003 0.00003 0.00006 1.95994 A34 1.90393 0.00001 0.00006 0.00004 0.00010 1.90403 A35 1.89438 -0.00002 0.00003 -0.00010 -0.00007 1.89431 A36 1.89338 -0.00001 -0.00004 -0.00003 -0.00007 1.89332 A37 1.89460 -0.00001 -0.00005 -0.00006 -0.00011 1.89449 D1 3.10199 -0.00111 -0.00005 0.00001 -0.00004 3.10195 D2 -0.06905 0.00111 0.00020 -0.00039 -0.00019 -0.06924 D3 -0.02765 -0.00111 0.00015 -0.00015 0.00000 -0.02765 D4 3.08450 0.00111 0.00040 -0.00055 -0.00015 3.08435 D5 -0.01580 0.00000 0.00031 0.00039 0.00071 -0.01509 D6 3.11429 0.00001 0.00037 0.00038 0.00075 3.11504 D7 3.11452 0.00000 0.00012 0.00054 0.00067 3.11518 D8 -0.03859 0.00001 0.00018 0.00053 0.00071 -0.03787 D9 2.51327 0.00407 -0.00000 0.00000 0.00000 2.51328 D10 -0.01364 0.00255 0.00003 -0.00001 0.00001 -0.01362 D11 -0.59963 0.00190 -0.00024 0.00039 0.00015 -0.59948 D12 -3.12654 0.00039 -0.00021 0.00037 0.00016 -3.12638 D13 -1.43237 -0.00049 -0.00010 0.00006 -0.00004 -1.43241 D14 0.66551 -0.00048 -0.00010 0.00010 -0.00000 0.66551 D15 2.74554 -0.00048 -0.00001 0.00012 0.00010 2.74564 D16 1.11771 0.00048 -0.00012 0.00009 -0.00003 1.11768 D17 -3.06759 0.00048 -0.00013 0.00014 0.00001 -3.06758 D18 -0.98756 0.00049 -0.00004 0.00016 0.00012 -0.98745 D19 -0.88709 0.00049 0.00021 0.00007 0.00028 -0.88681 D20 1.22226 0.00049 0.00024 0.00005 0.00029 1.22255 D21 -2.95987 0.00048 0.00024 0.00002 0.00025 -2.95962 D22 2.85412 -0.00048 0.00023 0.00014 0.00037 2.85449 D23 -1.31971 -0.00048 0.00027 0.00011 0.00038 -1.31933 D24 0.78134 -0.00049 0.00026 0.00008 0.00034 0.78168 D25 -3.12798 -0.00001 -0.00005 -0.00012 -0.00017 -3.12814 D26 0.00265 -0.00000 0.00001 -0.00013 -0.00013 0.00252 D27 -3.13571 -0.00000 0.00001 -0.00001 -0.00000 -3.13571 D28 -1.01443 -0.00000 0.00002 -0.00004 -0.00002 -1.01445 D29 1.02658 0.00000 0.00002 -0.00002 0.00000 1.02658 D30 -3.14143 0.00000 0.00003 -0.00006 -0.00003 -3.14146 D31 -1.05253 0.00000 0.00004 -0.00005 -0.00001 -1.05254 D32 1.05303 -0.00000 0.00003 -0.00007 -0.00004 1.05299 D33 1.05443 -0.00000 -0.00000 -0.00008 -0.00008 1.05435 D34 -3.13985 -0.00000 0.00001 -0.00007 -0.00007 -3.13991 D35 -1.03429 -0.00000 -0.00001 -0.00009 -0.00009 -1.03439 D36 -1.05422 0.00000 0.00002 0.00001 0.00003 -1.05419 D37 1.03469 0.00000 0.00003 0.00001 0.00004 1.03473 D38 3.14024 0.00000 0.00002 -0.00000 0.00001 3.14026 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-7.458553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213547 -0.050330 0.164881 2 6 0 0.361641 0.701476 1.128710 3 7 0 0.954192 0.274072 2.281789 4 6 0 2.124667 1.010204 2.743970 5 1 0 3.038513 0.687597 2.227544 6 1 0 1.983910 2.075384 2.560330 7 1 0 2.258680 0.858065 3.816253 8 6 0 -0.839767 0.612396 -0.975366 9 8 0 -0.920890 1.810469 -1.161567 10 8 0 -1.334007 -0.300423 -1.855434 11 6 0 -1.963365 0.238529 -3.035647 12 6 0 -2.448131 -0.926933 -3.871590 13 1 0 -2.932251 -0.555231 -4.777743 14 1 0 -1.616904 -1.570216 -4.166643 15 1 0 -3.171355 -1.530667 -3.320007 16 1 0 -2.783955 0.890950 -2.730957 17 1 0 -1.237671 0.851733 -3.573579 18 1 0 -0.246124 -1.129559 0.195821 19 6 0 0.982933 -1.151880 2.561603 20 1 0 -0.018654 -1.569078 2.457217 21 1 0 1.659863 -1.695511 1.887634 22 1 0 1.316773 -1.307271 3.587750 23 1 0 0.390195 1.776224 0.978338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350933 0.000000 3 N 2.439293 1.365058 0.000000 4 C 3.639187 2.410942 1.457915 0.000000 5 H 3.921098 2.893661 2.125639 1.098128 0.000000 6 H 3.884026 2.562990 2.093474 1.090021 1.774510 7 H 4.502178 3.293352 2.096978 1.091282 1.777975 8 C 1.459972 2.424552 3.733873 4.772796 5.030442 9 O 2.392147 2.849582 4.211074 5.016877 5.331396 10 O 2.323715 3.575491 4.762616 5.902092 6.063483 11 C 3.659055 4.791852 6.065355 7.121198 7.274725 12 C 4.696264 5.962343 7.133182 8.272160 8.361185 13 H 5.663551 6.878606 8.101184 9.197782 9.288094 14 H 4.800163 6.092289 7.182911 8.271306 8.225342 15 H 4.804630 6.103737 7.187304 8.442494 8.617336 16 H 3.984832 4.982741 6.283463 7.354157 7.650439 17 H 3.979777 4.969094 6.278797 7.158342 7.208725 18 H 1.080164 2.142977 2.786072 4.085621 4.268348 19 C 2.896421 2.423658 1.453431 2.451821 2.778611 20 H 2.756699 2.658002 2.091508 3.365822 3.806784 21 H 3.030539 2.829646 2.128988 2.875805 2.774062 22 H 3.954467 3.315753 2.082701 2.595255 2.965475 23 H 2.088664 1.085593 2.067254 2.590876 3.123974 6 7 8 9 10 6 H 0.000000 7 H 1.770510 0.000000 8 C 4.755485 5.711422 0.000000 9 O 4.728695 5.982928 1.215167 0.000000 10 O 6.012654 6.813041 1.360893 2.260084 0.000000 11 C 7.090132 8.072052 2.376343 2.658934 1.442034 12 C 8.368184 9.189300 3.653010 4.143678 2.387190 13 H 9.216078 10.139031 4.494432 4.766429 3.340539 14 H 8.456266 9.200181 3.943601 4.576456 2.652187 15 H 8.611547 9.279954 3.940351 4.570192 2.652230 16 H 7.220329 8.264092 2.634305 2.603750 2.070811 17 H 7.035677 8.175214 2.639379 2.614829 2.070933 18 H 4.564605 4.830344 2.181399 3.307805 2.465483 19 C 3.378934 2.691014 4.352592 5.124651 5.059981 20 H 4.159688 3.595032 4.149179 5.032988 4.683866 21 H 3.844110 3.255596 4.446499 5.315055 4.992002 22 H 3.597641 2.372358 5.399797 6.106017 6.137477 23 H 2.265419 3.519661 2.585394 2.509842 3.913515 11 12 13 14 15 11 C 0.000000 12 C 1.513969 0.000000 13 H 2.145622 1.092542 0.000000 14 H 2.161191 1.091700 1.770248 0.000000 15 H 2.161055 1.091692 1.770210 1.770502 0.000000 16 H 1.091722 2.172215 2.510531 3.079049 2.522160 17 H 1.091797 2.172021 2.510211 2.522177 3.078841 18 H 3.906785 4.629658 5.681679 4.593943 4.591178 19 C 6.476351 7.294435 8.339704 7.225196 7.210751 20 H 6.100894 6.809443 7.865214 6.813951 6.581590 21 H 6.411473 7.115827 8.174044 6.885287 7.105446 22 H 7.551039 8.364264 9.412824 8.294951 8.240771 23 H 4.900594 6.235780 7.043209 6.457394 6.488138 16 17 18 19 20 16 H 0.000000 17 H 1.761404 0.000000 18 H 4.369105 4.372306 0.000000 19 C 6.809831 6.825394 2.666084 0.000000 20 H 6.373051 6.611870 2.314915 1.090013 0.000000 21 H 6.911489 6.686479 2.610616 1.099092 1.777029 22 H 7.846923 7.903867 3.738905 1.090217 1.769185 23 H 4.961634 4.921847 3.075843 3.381104 3.680393 21 22 23 21 H 0.000000 22 H 1.777312 0.000000 23 H 3.806813 4.144336 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7933880 0.4864347 0.4407404 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6749102210 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.63D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000178 -0.000188 -0.000090 Rot= 1.000000 0.000036 0.000014 0.000063 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) = -479.923683375 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003883070 0.000287181 0.002098359 2 6 0.005176210 0.000623575 -0.002425050 3 7 0.000851777 -0.003123871 -0.001608598 4 6 -0.002141668 0.002222197 0.001932260 5 1 -0.000004332 -0.000001474 0.000001141 6 1 0.000001478 0.000002319 0.000003141 7 1 0.000002411 0.000001531 -0.000002464 8 6 0.000009440 0.000018549 0.000006652 9 8 -0.000000627 -0.000010965 0.000001864 10 8 -0.000007315 -0.000007530 -0.000012136 11 6 0.000004913 -0.000003492 0.000008718 12 6 -0.000001408 -0.000000651 -0.000002293 13 1 -0.000000036 -0.000000121 -0.000000037 14 1 -0.000000050 -0.000000408 -0.000000267 15 1 0.000000563 0.000000250 0.000000287 16 1 -0.000001000 0.000001159 -0.000001703 17 1 -0.000000662 -0.000000436 -0.000000988 18 1 -0.000000395 -0.000002115 -0.000001959 19 6 -0.000011189 -0.000000546 0.000009308 20 1 0.000003272 -0.000004543 -0.000004374 21 1 -0.000001566 -0.000002341 -0.000000337 22 1 0.000001257 -0.000000735 -0.000002355 23 1 0.000001994 0.000002466 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176210 RMS 0.001069730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067832 RMS 0.000611361 Search for a local minimum. Step number 16 out of a maximum of 107 on scan point 13 out of 31 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= -7.80D-08 DEPred=-7.46D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.82D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00317 0.00391 0.00533 0.00582 Eigenvalues --- 0.01107 0.01899 0.02156 0.02508 0.02992 Eigenvalues --- 0.05416 0.05594 0.05682 0.05810 0.06999 Eigenvalues --- 0.07314 0.07421 0.07559 0.07801 0.11065 Eigenvalues --- 0.11873 0.13318 0.13610 0.13696 0.15268 Eigenvalues --- 0.15997 0.16020 0.16049 0.16226 0.16283 Eigenvalues --- 0.16947 0.18314 0.19583 0.20151 0.21281 Eigenvalues --- 0.22342 0.22806 0.25263 0.26789 0.28236 Eigenvalues --- 0.30615 0.32541 0.33530 0.33673 0.34424 Eigenvalues --- 0.34482 0.34549 0.34566 0.34621 0.34657 Eigenvalues --- 0.34813 0.35044 0.35279 0.35484 0.36144 Eigenvalues --- 0.36929 0.38077 0.39027 0.47475 0.51900 Eigenvalues --- 0.59065 0.937021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-4.01059111D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02147 0.07645 -0.08693 -0.00526 -0.00097 RFO-DIIS coefs: -0.00476 Iteration 1 RMS(Cart)= 0.00014121 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55289 -0.00000 -0.00002 0.00002 -0.00000 2.55289 R2 2.75895 -0.00000 0.00002 -0.00003 -0.00001 2.75894 R3 2.04121 0.00000 -0.00000 0.00001 0.00000 2.04122 R4 2.57958 -0.00000 -0.00001 -0.00001 -0.00002 2.57957 R5 2.05147 0.00000 0.00001 -0.00000 0.00001 2.05148 R6 2.75506 0.00002 0.00005 0.00001 0.00005 2.75511 R7 2.74659 0.00001 -0.00007 0.00008 0.00001 2.74660 R8 2.07516 -0.00000 -0.00001 -0.00000 -0.00001 2.07515 R9 2.05984 0.00000 -0.00002 0.00002 0.00000 2.05984 R10 2.06222 -0.00000 -0.00000 -0.00001 -0.00001 2.06221 R11 2.29633 -0.00001 -0.00002 0.00000 -0.00002 2.29632 R12 2.57172 0.00001 0.00004 0.00000 0.00004 2.57176 R13 2.72505 -0.00001 -0.00003 0.00000 -0.00003 2.72502 R14 2.86099 0.00000 0.00001 0.00000 0.00001 2.86100 R15 2.06306 0.00000 0.00000 0.00000 0.00001 2.06306 R16 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R17 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R18 2.06301 0.00000 0.00000 0.00000 0.00000 2.06302 R19 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06300 R20 2.05983 -0.00000 0.00001 -0.00001 -0.00001 2.05982 R21 2.07698 0.00000 0.00001 -0.00001 0.00001 2.07699 R22 2.06021 -0.00000 0.00001 -0.00002 -0.00000 2.06021 A1 2.07970 0.00001 -0.00001 0.00003 0.00002 2.07972 A2 2.15128 -0.00000 0.00001 -0.00000 0.00001 2.15129 A3 2.05214 -0.00001 -0.00000 -0.00003 -0.00003 2.05211 A4 2.23095 0.00002 -0.00005 0.00007 0.00001 2.23097 A5 2.05254 0.00005 0.00001 -0.00001 0.00000 2.05254 A6 1.99936 -0.00002 0.00004 -0.00006 -0.00002 1.99934 A7 2.04676 -0.00027 0.00004 -0.00002 0.00002 2.04678 A8 2.06962 -0.00029 0.00008 -0.00009 -0.00001 2.06961 A9 2.00255 0.00121 -0.00006 0.00009 0.00003 2.00258 A10 1.95055 -0.00001 -0.00004 0.00000 -0.00004 1.95051 A11 1.91382 0.00000 -0.00005 0.00006 0.00001 1.91383 A12 1.91739 0.00000 -0.00006 0.00006 0.00000 1.91739 A13 1.89159 0.00000 0.00004 -0.00002 0.00002 1.89161 A14 1.89541 -0.00000 0.00005 -0.00004 0.00000 1.89541 A15 1.89403 -0.00000 0.00007 -0.00006 0.00000 1.89403 A16 2.20912 0.00000 0.00002 0.00001 0.00002 2.20915 A17 1.93517 -0.00000 -0.00002 0.00000 -0.00002 1.93515 A18 2.13883 0.00000 0.00001 -0.00001 -0.00000 2.13883 A19 2.02315 0.00000 0.00000 0.00000 0.00000 2.02315 A20 1.87962 0.00000 0.00000 0.00001 0.00001 1.87963 A21 1.89967 0.00000 0.00001 0.00001 0.00002 1.89969 A22 1.89976 0.00000 0.00002 0.00000 0.00002 1.89978 A23 1.95354 -0.00000 -0.00001 -0.00000 -0.00002 1.95353 A24 1.95319 -0.00000 -0.00001 -0.00001 -0.00002 1.95317 A25 1.87703 0.00000 -0.00001 -0.00000 -0.00001 1.87702 A26 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.93785 -0.00000 0.00000 -0.00001 -0.00001 1.93785 A29 1.88988 -0.00000 0.00000 -0.00000 0.00000 1.88988 A30 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A31 1.89136 -0.00000 -0.00000 0.00000 -0.00000 1.89136 A32 1.91655 0.00001 -0.00001 0.00005 0.00004 1.91658 A33 1.95994 0.00000 0.00001 -0.00001 -0.00000 1.95993 A34 1.90403 0.00000 0.00003 -0.00002 0.00001 1.90404 A35 1.89431 -0.00001 0.00001 -0.00006 -0.00005 1.89426 A36 1.89332 0.00000 -0.00002 0.00005 0.00003 1.89334 A37 1.89449 -0.00000 -0.00002 -0.00000 -0.00002 1.89447 D1 3.10195 -0.00111 -0.00008 0.00013 0.00005 3.10200 D2 -0.06924 0.00111 -0.00005 0.00008 0.00003 -0.06921 D3 -0.02765 -0.00111 -0.00001 -0.00001 -0.00003 -0.02767 D4 3.08435 0.00111 0.00002 -0.00006 -0.00005 3.08430 D5 -0.01509 -0.00000 -0.00003 -0.00012 -0.00015 -0.01524 D6 3.11504 -0.00000 -0.00004 -0.00009 -0.00013 3.11491 D7 3.11518 -0.00000 -0.00009 0.00001 -0.00007 3.11511 D8 -0.03787 0.00000 -0.00010 0.00004 -0.00005 -0.03793 D9 2.51328 0.00407 0.00000 0.00000 0.00000 2.51328 D10 -0.01362 0.00256 -0.00007 0.00000 -0.00007 -0.01370 D11 -0.59948 0.00190 -0.00003 0.00005 0.00002 -0.59946 D12 -3.12638 0.00039 -0.00010 0.00005 -0.00005 -3.12643 D13 -1.43241 -0.00048 0.00014 0.00004 0.00018 -1.43223 D14 0.66551 -0.00048 0.00014 0.00006 0.00020 0.66571 D15 2.74564 -0.00048 0.00015 0.00005 0.00021 2.74585 D16 1.11768 0.00048 0.00026 -0.00002 0.00024 1.11793 D17 -3.06758 0.00048 0.00026 -0.00000 0.00026 -3.06732 D18 -0.98745 0.00048 0.00027 -0.00001 0.00027 -0.98718 D19 -0.88681 0.00050 0.00018 0.00007 0.00025 -0.88656 D20 1.22255 0.00049 0.00019 0.00002 0.00021 1.22277 D21 -2.95962 0.00049 0.00019 -0.00000 0.00019 -2.95943 D22 2.85449 -0.00049 0.00008 0.00010 0.00018 2.85467 D23 -1.31933 -0.00049 0.00008 0.00006 0.00014 -1.31919 D24 0.78168 -0.00049 0.00009 0.00003 0.00012 0.78180 D25 -3.12814 -0.00000 -0.00001 -0.00001 -0.00001 -3.12816 D26 0.00252 0.00000 -0.00001 0.00002 0.00000 0.00253 D27 -3.13571 -0.00000 -0.00004 -0.00000 -0.00004 -3.13575 D28 -1.01445 -0.00000 -0.00004 0.00000 -0.00004 -1.01449 D29 1.02658 0.00000 -0.00004 0.00000 -0.00004 1.02654 D30 -3.14146 -0.00000 -0.00002 -0.00002 -0.00004 -3.14150 D31 -1.05254 0.00000 -0.00001 -0.00002 -0.00003 -1.05258 D32 1.05299 -0.00000 -0.00002 -0.00002 -0.00004 1.05295 D33 1.05435 -0.00000 -0.00003 -0.00003 -0.00006 1.05430 D34 -3.13991 -0.00000 -0.00002 -0.00003 -0.00006 -3.13997 D35 -1.03439 -0.00000 -0.00003 -0.00003 -0.00006 -1.03445 D36 -1.05419 0.00000 -0.00000 -0.00002 -0.00002 -1.05421 D37 1.03473 0.00000 0.00000 -0.00002 -0.00002 1.03471 D38 3.14026 0.00000 -0.00000 -0.00002 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.168726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3509 -DE/DX = 0.0 ! ! R2 R(1,8) 1.46 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4579 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4534 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0981 -DE/DX = 0.0 ! ! R9 R(4,6) 1.09 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2152 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3609 -DE/DX = 0.0 ! ! R13 R(10,11) 1.442 -DE/DX = 0.0 ! ! R14 R(11,12) 1.514 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.09 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0991 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.158 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.2595 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8241 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.6018 -DE/DX = 0.0001 ! ! A6 A(3,2,23) 114.5549 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.2707 -DE/DX = -0.0003 ! ! A8 A(2,3,19) 118.5804 -DE/DX = -0.0003 ! ! A9 A(4,3,19) 114.7379 -DE/DX = 0.0012 ! ! A10 A(3,4,5) 111.7583 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.6536 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.8583 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3799 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.5988 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.5199 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.5735 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8771 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.5461 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9179 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6943 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8433 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8485 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9297 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9093 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5458 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7512 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0411 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0307 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2824 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2796 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3669 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.81 -DE/DX = 0.0 ! ! A33 A(3,19,21) 112.296 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.0927 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.5359 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.479 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.5464 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.7286 -DE/DX = -0.0011 ! ! D2 D(8,1,2,23) -3.9671 -DE/DX = 0.0011 ! ! D3 D(18,1,2,3) -1.584 -DE/DX = -0.0011 ! ! D4 D(18,1,2,23) 176.7204 -DE/DX = 0.0011 ! ! D5 D(2,1,8,9) -0.8646 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 178.4784 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 178.4869 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -2.1701 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 144.0001 -DE/DX = 0.0041 ! ! D10 D(1,2,3,19) -0.7806 -DE/DX = 0.0026 ! ! D11 D(23,2,3,4) -34.3478 -DE/DX = 0.0019 ! ! D12 D(23,2,3,19) -179.1285 -DE/DX = 0.0004 ! ! D13 D(2,3,4,5) -82.0711 -DE/DX = -0.0005 ! ! D14 D(2,3,4,6) 38.1309 -DE/DX = -0.0005 ! ! D15 D(2,3,4,7) 157.3137 -DE/DX = -0.0005 ! ! D16 D(19,3,4,5) 64.0386 -DE/DX = 0.0005 ! ! D17 D(19,3,4,6) -175.7594 -DE/DX = 0.0005 ! ! D18 D(19,3,4,7) -56.5766 -DE/DX = 0.0005 ! ! D19 D(2,3,19,20) -50.8104 -DE/DX = 0.0005 ! ! D20 D(2,3,19,21) 70.0472 -DE/DX = 0.0005 ! ! D21 D(2,3,19,22) -169.5736 -DE/DX = 0.0005 ! ! D22 D(4,3,19,20) 163.5504 -DE/DX = -0.0005 ! ! D23 D(4,3,19,21) -75.592 -DE/DX = -0.0005 ! ! D24 D(4,3,19,22) 44.7871 -DE/DX = -0.0005 ! ! D25 D(1,8,10,11) -179.2295 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.1446 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.6631 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.1234 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.8188 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9924 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3063 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3316 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.41 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9039 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.266 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4006 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2855 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04387099 RMS(Int)= 0.01572351 Iteration 2 RMS(Cart)= 0.00245437 RMS(Int)= 0.01569585 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.01569584 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01569584 Iteration 1 RMS(Cart)= 0.02503124 RMS(Int)= 0.00857660 Iteration 2 RMS(Cart)= 0.01368336 RMS(Int)= 0.00958338 Iteration 3 RMS(Cart)= 0.00749219 RMS(Int)= 0.01082828 Iteration 4 RMS(Cart)= 0.00410637 RMS(Int)= 0.01165301 Iteration 5 RMS(Cart)= 0.00225179 RMS(Int)= 0.01213857 Iteration 6 RMS(Cart)= 0.00123512 RMS(Int)= 0.01241362 Iteration 7 RMS(Cart)= 0.00067757 RMS(Int)= 0.01256693 Iteration 8 RMS(Cart)= 0.00037173 RMS(Int)= 0.01265174 Iteration 9 RMS(Cart)= 0.00020395 RMS(Int)= 0.01269848 Iteration 10 RMS(Cart)= 0.00011190 RMS(Int)= 0.01272418 Iteration 11 RMS(Cart)= 0.00006140 RMS(Int)= 0.01273831 Iteration 12 RMS(Cart)= 0.00003369 RMS(Int)= 0.01274606 Iteration 13 RMS(Cart)= 0.00001848 RMS(Int)= 0.01275031 Iteration 14 RMS(Cart)= 0.00001014 RMS(Int)= 0.01275265 Iteration 15 RMS(Cart)= 0.00000556 RMS(Int)= 0.01275393 Iteration 16 RMS(Cart)= 0.00000305 RMS(Int)= 0.01275464 Iteration 17 RMS(Cart)= 0.00000168 RMS(Int)= 0.01275502 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.01275523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171244 -0.072775 0.137177 2 6 0 0.462690 0.668339 1.072207 3 7 0 0.996203 0.243948 2.254999 4 6 0 2.061066 1.065681 2.819759 5 1 0 3.038859 0.823023 2.381174 6 1 0 1.851096 2.118681 2.630848 7 1 0 2.115684 0.911830 3.899011 8 6 0 -0.779118 0.596750 -1.009020 9 8 0 -0.795683 1.792812 -1.223981 10 8 0 -1.339723 -0.307746 -1.857656 11 6 0 -1.958457 0.237391 -3.040630 12 6 0 -2.523050 -0.918758 -3.838979 13 1 0 -3.001423 -0.542163 -4.746167 14 1 0 -1.734699 -1.615345 -4.131368 15 1 0 -3.269462 -1.466931 -3.260578 16 1 0 -2.735508 0.942749 -2.739068 17 1 0 -1.208789 0.795187 -3.605668 18 1 0 -0.264310 -1.147508 0.195798 19 6 0 1.023707 -1.186712 2.509917 20 1 0 0.040448 -1.615795 2.315076 21 1 0 1.762554 -1.707532 1.884258 22 1 0 1.274050 -1.357519 3.557480 23 1 0 0.499855 1.742391 0.918721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351074 0.000000 3 N 2.438938 1.365189 0.000000 4 C 3.670904 2.401380 1.458812 0.000000 5 H 4.017803 2.893782 2.126897 1.098780 0.000000 6 H 3.887252 2.541756 2.094451 1.090222 1.775344 7 H 4.511196 3.283672 2.098114 1.091531 1.778754 8 C 1.459980 2.424606 3.732299 4.790208 5.110926 9 O 2.392298 2.849635 4.208698 5.004155 5.351761 10 O 2.323771 3.575685 4.761811 5.943894 6.198250 11 C 3.659069 4.791982 6.064136 7.154494 7.396762 12 C 4.696434 5.962656 7.132573 8.324116 8.524022 13 H 5.663681 6.878870 8.100327 9.244305 9.441807 14 H 4.800457 6.092693 7.190304 8.361453 8.434791 15 H 4.804931 6.104208 7.179457 8.473438 8.767450 16 H 3.984911 4.982929 6.273332 7.343214 7.718453 17 H 3.979792 4.969149 6.285958 7.214654 7.340679 18 H 1.080346 2.143343 2.786638 4.146173 4.423775 19 C 2.880740 2.413082 1.453455 2.499078 2.848938 20 H 2.677493 2.634441 2.091823 3.395279 3.865576 21 H 3.076410 2.827337 2.129089 2.941935 2.877428 22 H 3.929111 3.307414 2.082871 2.652456 3.041876 23 H 2.087106 1.085600 2.068171 2.551326 3.070920 6 7 8 9 10 6 H 0.000000 7 H 1.770518 0.000000 8 C 4.741618 5.706832 0.000000 9 O 4.687359 5.957956 1.215338 0.000000 10 O 6.017934 6.823959 1.361092 2.260501 0.000000 11 C 7.086438 8.075402 2.376429 2.659246 1.442024 12 C 8.379609 9.205727 3.653318 4.144228 2.387309 13 H 9.222113 10.150763 4.494666 4.766884 3.340613 14 H 8.516362 9.257378 3.944053 4.577136 2.652468 15 H 8.589856 9.269198 3.940826 4.570912 2.652507 16 H 7.159312 8.221868 2.634434 2.604038 2.070951 17 H 7.071680 8.208894 2.639427 2.615023 2.071027 18 H 4.590468 4.859942 2.181524 3.308113 2.465438 19 C 3.409519 2.743334 4.337492 5.111726 5.043220 20 H 4.162267 3.633779 4.076354 4.984239 4.585581 21 H 3.899377 3.323401 4.487858 5.334616 5.058205 22 H 3.643569 2.444369 5.374717 6.088575 6.103894 23 H 2.213329 3.490396 2.581560 2.504423 3.910930 11 12 13 14 15 11 C 0.000000 12 C 1.514202 0.000000 13 H 2.145772 1.092544 0.000000 14 H 2.161575 1.091889 1.770391 0.000000 15 H 2.161441 1.091867 1.770315 1.770819 0.000000 16 H 1.091915 2.172591 2.510800 3.079604 2.522625 17 H 1.091974 2.172400 2.510533 2.522618 3.079389 18 H 3.906730 4.629650 5.681658 4.594048 4.591242 19 C 6.459871 7.277346 8.322732 7.204109 7.197808 20 H 6.009451 6.702968 7.763170 6.686388 6.485798 21 H 6.471720 7.193331 8.247186 6.958953 7.200584 22 H 7.518503 8.325748 9.375234 8.260594 8.193985 23 H 4.897426 6.233408 7.040531 6.463050 6.478737 16 17 18 19 20 16 H 0.000000 17 H 1.761715 0.000000 18 H 4.369145 4.372327 0.000000 19 C 6.798393 6.805317 2.648711 0.000000 20 H 6.308442 6.513727 2.191691 1.090355 0.000000 21 H 6.973642 6.725456 2.696794 1.099362 1.777546 22 H 7.811165 7.880946 3.702912 1.090520 1.769759 23 H 4.948375 4.928159 3.075399 3.374311 3.665826 21 22 23 21 H 0.000000 22 H 1.777869 0.000000 23 H 3.798505 4.143895 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8300012 0.4865503 0.4386327 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.4686101756 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.44D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.035269 -0.019259 -0.020806 Rot= 0.999968 0.003791 -0.000504 0.007088 Ang= 0.92 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) = -479.924238995 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001165933 -0.000305322 -0.001044987 2 6 -0.004973234 0.001404196 0.004024858 3 7 -0.000849289 0.001921638 -0.009820695 4 6 0.000380131 -0.004335197 0.002937905 5 1 -0.000126879 0.000352921 0.000776862 6 1 -0.000516424 -0.000878951 -0.000030273 7 1 0.000179261 -0.000065466 -0.000010623 8 6 0.001629411 -0.000558925 0.000413860 9 8 -0.000283075 0.000268425 -0.000134438 10 8 -0.000322009 0.000061672 -0.000186541 11 6 -0.000096813 0.000004067 0.000179041 12 6 0.000035050 -0.000003350 0.000049922 13 1 -0.000003296 -0.000007583 -0.000014487 14 1 -0.000080858 0.000077798 0.000047983 15 1 0.000083431 0.000054389 -0.000044981 16 1 0.000053833 -0.000068679 -0.000099277 17 1 -0.000075986 -0.000060371 0.000048914 18 1 0.000343760 0.000368615 -0.000757539 19 6 0.003973269 0.001591529 0.004158306 20 1 0.000434816 0.000688290 0.000665087 21 1 -0.000539922 0.000296173 0.000063126 22 1 0.000108461 -0.000299091 0.000026004 23 1 0.001812295 -0.000506779 -0.001248025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820695 RMS 0.001795246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009612435 RMS 0.001387615 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00317 0.00390 0.00534 0.00583 Eigenvalues --- 0.01105 0.01902 0.02155 0.02508 0.02993 Eigenvalues --- 0.05417 0.05593 0.05682 0.05810 0.07002 Eigenvalues --- 0.07312 0.07424 0.07563 0.07803 0.11063 Eigenvalues --- 0.11893 0.13319 0.13613 0.13722 0.15231 Eigenvalues --- 0.15998 0.16021 0.16054 0.16227 0.16391 Eigenvalues --- 0.17021 0.18308 0.19683 0.20198 0.21411 Eigenvalues --- 0.22363 0.22826 0.25358 0.26797 0.28237 Eigenvalues --- 0.30623 0.32554 0.33533 0.33688 0.34425 Eigenvalues --- 0.34482 0.34548 0.34566 0.34621 0.34657 Eigenvalues --- 0.34816 0.35041 0.35282 0.35484 0.36143 Eigenvalues --- 0.36994 0.38190 0.39032 0.47488 0.51917 Eigenvalues --- 0.59064 0.937101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39029811D-03 EMin= 2.51050325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03085553 RMS(Int)= 0.00068111 Iteration 2 RMS(Cart)= 0.00095107 RMS(Int)= 0.00029019 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00029019 Iteration 1 RMS(Cart)= 0.00021927 RMS(Int)= 0.00007590 Iteration 2 RMS(Cart)= 0.00012048 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00006620 RMS(Int)= 0.00009584 Iteration 4 RMS(Cart)= 0.00003638 RMS(Int)= 0.00010320 Iteration 5 RMS(Cart)= 0.00001999 RMS(Int)= 0.00010754 Iteration 6 RMS(Cart)= 0.00001098 RMS(Int)= 0.00011000 Iteration 7 RMS(Cart)= 0.00000603 RMS(Int)= 0.00011138 Iteration 8 RMS(Cart)= 0.00000332 RMS(Int)= 0.00011214 Iteration 9 RMS(Cart)= 0.00000182 RMS(Int)= 0.00011256 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00011280 Iteration 11 RMS(Cart)= 0.00000055 RMS(Int)= 0.00011292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55316 0.00111 0.00000 0.00436 0.00436 2.55752 R2 2.75896 -0.00070 0.00000 -0.00542 -0.00542 2.75354 R3 2.04156 -0.00044 0.00000 -0.00037 -0.00037 2.04119 R4 2.57983 0.00035 0.00000 -0.00955 -0.00955 2.57028 R5 2.05149 -0.00026 0.00000 -0.00002 -0.00002 2.05147 R6 2.75675 -0.00141 0.00000 -0.00892 -0.00892 2.74783 R7 2.74663 -0.00130 0.00000 -0.00501 -0.00501 2.74162 R8 2.07639 -0.00050 0.00000 -0.00156 -0.00156 2.07484 R9 2.06022 -0.00074 0.00000 -0.00007 -0.00007 2.06015 R10 2.06269 0.00001 0.00000 0.00096 0.00096 2.06365 R11 2.29666 0.00029 0.00000 0.00172 0.00172 2.29838 R12 2.57209 0.00014 0.00000 0.00098 0.00098 2.57307 R13 2.72503 -0.00010 0.00000 -0.00097 -0.00097 2.72406 R14 2.86143 -0.00013 0.00000 -0.00022 -0.00022 2.86121 R15 2.06342 -0.00011 0.00000 -0.00034 -0.00034 2.06308 R16 2.06353 -0.00011 0.00000 -0.00017 -0.00017 2.06336 R17 2.06461 0.00001 0.00000 -0.00008 -0.00008 2.06453 R18 2.06337 -0.00012 0.00000 -0.00023 -0.00023 2.06314 R19 2.06333 -0.00011 0.00000 -0.00014 -0.00014 2.06319 R20 2.06047 -0.00078 0.00000 -0.00042 -0.00042 2.06005 R21 2.07749 -0.00054 0.00000 -0.00178 -0.00178 2.07571 R22 2.06078 0.00010 0.00000 0.00009 0.00009 2.06088 A1 2.07960 -0.00060 0.00000 -0.00140 -0.00141 2.07819 A2 2.15143 0.00079 0.00000 -0.00095 -0.00095 2.15048 A3 2.05210 -0.00018 0.00000 0.00242 0.00241 2.05451 A4 2.22995 0.00197 0.00000 0.00635 0.00565 2.23560 A5 2.04983 -0.00123 0.00000 -0.00150 -0.00219 2.04763 A6 2.00058 -0.00063 0.00000 0.00002 -0.00068 1.99990 A7 2.03261 0.00426 0.00000 0.03338 0.03316 2.06577 A8 2.05482 0.00557 0.00000 0.03438 0.03420 2.08902 A9 2.06320 -0.00961 0.00000 -0.03792 -0.03924 2.02396 A10 1.95051 0.00116 0.00000 0.01058 0.01057 1.96108 A11 1.91388 -0.00115 0.00000 -0.00280 -0.00280 1.91107 A12 1.91762 0.00005 0.00000 0.00047 0.00046 1.91808 A13 1.89181 0.00019 0.00000 -0.00073 -0.00074 1.89107 A14 1.89548 -0.00051 0.00000 -0.00502 -0.00503 1.89046 A15 1.89347 0.00026 0.00000 -0.00290 -0.00290 1.89057 A16 2.20911 0.00018 0.00000 0.00035 0.00034 2.20946 A17 1.93503 0.00014 0.00000 0.00156 0.00156 1.93659 A18 2.13898 -0.00031 0.00000 -0.00188 -0.00188 2.13710 A19 2.02305 -0.00002 0.00000 -0.00022 -0.00022 2.02284 A20 1.87955 -0.00001 0.00000 -0.00071 -0.00071 1.87883 A21 1.89968 0.00006 0.00000 -0.00009 -0.00009 1.89959 A22 1.89972 -0.00001 0.00000 0.00061 0.00061 1.90033 A23 1.95357 -0.00004 0.00000 -0.00008 -0.00008 1.95349 A24 1.95324 -0.00001 0.00000 0.00025 0.00026 1.95349 A25 1.87705 0.00000 0.00000 0.00004 0.00004 1.87709 A26 1.91544 0.00003 0.00000 -0.00041 -0.00041 1.91503 A27 1.93808 -0.00002 0.00000 -0.00003 -0.00003 1.93805 A28 1.93792 -0.00002 0.00000 0.00036 0.00036 1.93828 A29 1.88987 0.00000 0.00000 0.00008 0.00008 1.88995 A30 1.88978 0.00000 0.00000 0.00013 0.00013 1.88991 A31 1.89139 0.00001 0.00000 -0.00013 -0.00013 1.89127 A32 1.91660 -0.00054 0.00000 -0.00103 -0.00102 1.91557 A33 1.95975 -0.00005 0.00000 0.00153 0.00152 1.96127 A34 1.90392 0.00048 0.00000 0.00498 0.00497 1.90889 A35 1.89434 0.00032 0.00000 -0.00134 -0.00134 1.89300 A36 1.89340 -0.00018 0.00000 -0.00385 -0.00385 1.88955 A37 1.89464 -0.00003 0.00000 -0.00052 -0.00053 1.89411 D1 3.04434 0.00106 0.00000 0.03719 0.03745 3.08179 D2 -0.01155 -0.00058 0.00000 -0.03626 -0.03653 -0.04808 D3 -0.08534 0.00060 0.00000 0.02992 0.03019 -0.05515 D4 -3.14123 -0.00104 0.00000 -0.04353 -0.04379 3.09817 D5 -0.01524 -0.00035 0.00000 0.00921 0.00921 -0.00603 D6 3.11491 0.00016 0.00000 0.01175 0.01175 3.12665 D7 3.11511 0.00009 0.00000 0.01604 0.01604 3.13116 D8 -0.03793 0.00060 0.00000 0.01858 0.01859 -0.01934 D9 2.72271 -0.00161 0.00000 0.00000 0.00000 2.72272 D10 0.12007 0.00101 0.00000 -0.04338 -0.04508 0.07499 D11 -0.50254 -0.00004 0.00000 0.07162 0.07221 -0.43033 D12 -3.10518 0.00259 0.00000 0.02824 0.02712 -3.07806 D13 -1.45683 -0.00112 0.00000 -0.06393 -0.06347 -1.52030 D14 0.64138 -0.00090 0.00000 -0.05989 -0.05943 0.58195 D15 2.72100 -0.00126 0.00000 -0.06487 -0.06442 2.65659 D16 1.14314 0.00111 0.00000 0.00283 0.00238 1.14553 D17 -3.04183 0.00132 0.00000 0.00687 0.00642 -3.03541 D18 -0.96221 0.00097 0.00000 0.00189 0.00144 -0.96077 D19 -0.86108 0.00047 0.00000 -0.00041 -0.00085 -0.86193 D20 1.24823 0.00047 0.00000 -0.00181 -0.00225 1.24599 D21 -2.93395 0.00072 0.00000 0.00189 0.00146 -2.93249 D22 2.82903 -0.00130 0.00000 -0.06732 -0.06689 2.76213 D23 -1.34485 -0.00130 0.00000 -0.06872 -0.06829 -1.41314 D24 0.75615 -0.00105 0.00000 -0.06502 -0.06458 0.69157 D25 -3.12816 -0.00039 0.00000 -0.00478 -0.00477 -3.13293 D26 0.00253 0.00011 0.00000 -0.00234 -0.00234 0.00019 D27 -3.13575 -0.00000 0.00000 0.00187 0.00187 -3.13389 D28 -1.01449 -0.00002 0.00000 0.00130 0.00130 -1.01319 D29 1.02654 0.00001 0.00000 0.00163 0.00163 1.02817 D30 -3.14150 0.00002 0.00000 0.00053 0.00053 -3.14097 D31 -1.05262 0.00003 0.00000 0.00034 0.00034 -1.05228 D32 1.05303 0.00001 0.00000 0.00040 0.00040 1.05343 D33 1.05434 -0.00002 0.00000 0.00114 0.00114 1.05548 D34 -3.13997 -0.00002 0.00000 0.00096 0.00096 -3.13901 D35 -1.03432 -0.00003 0.00000 0.00101 0.00101 -1.03330 D36 -1.05429 0.00001 0.00000 0.00097 0.00097 -1.05332 D37 1.03458 0.00001 0.00000 0.00078 0.00078 1.03537 D38 3.14024 -0.00000 0.00000 0.00084 0.00084 3.14108 Item Value Threshold Converged? Maximum Force 0.009156 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.127816 0.001800 NO RMS Displacement 0.030705 0.001200 NO Predicted change in Energy=-7.150057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181200 -0.079172 0.124311 2 6 0 0.443837 0.663205 1.067626 3 7 0 1.005928 0.240372 2.231772 4 6 0 2.052404 1.054286 2.829107 5 1 0 3.048137 0.807479 2.437817 6 1 0 1.855088 2.107054 2.626021 7 1 0 2.063499 0.909677 3.911470 8 6 0 -0.781875 0.591554 -1.021329 9 8 0 -0.793635 1.788559 -1.236518 10 8 0 -1.346735 -0.309189 -1.871966 11 6 0 -1.964599 0.241175 -3.052349 12 6 0 -2.536084 -0.911154 -3.851101 13 1 0 -3.013759 -0.530749 -4.757013 14 1 0 -1.751689 -1.611147 -4.145526 15 1 0 -3.284296 -1.456524 -3.272517 16 1 0 -2.737772 0.949308 -2.747979 17 1 0 -1.213700 0.796568 -3.617949 18 1 0 -0.263867 -1.154878 0.176792 19 6 0 1.054856 -1.178063 2.532573 20 1 0 0.069958 -1.620673 2.382713 21 1 0 1.776844 -1.714492 1.902095 22 1 0 1.336599 -1.316857 3.576940 23 1 0 0.506805 1.733660 0.898319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353381 0.000000 3 N 2.439831 1.360136 0.000000 4 C 3.686413 2.417281 1.454090 0.000000 5 H 4.070268 2.946289 2.129479 1.097955 0.000000 6 H 3.896744 2.550476 2.088303 1.090183 1.774171 7 H 4.512103 3.281997 2.094710 1.092037 1.775277 8 C 1.457112 2.423064 3.728571 4.803449 5.165395 9 O 2.390680 2.847251 4.202897 5.016812 5.405781 10 O 2.323037 3.576717 4.762112 5.959304 6.255884 11 C 3.657089 4.790915 6.061846 7.168611 7.455880 12 C 4.694844 5.962584 7.132545 8.339206 8.584155 13 H 5.661681 6.878003 8.099113 9.258918 9.502791 14 H 4.800509 6.096718 7.190446 8.379807 8.498735 15 H 4.802576 6.101563 7.182108 8.486127 8.822320 16 H 3.980437 4.976277 6.270232 7.352598 7.771058 17 H 3.979633 4.971904 6.281349 7.231762 7.405112 18 H 1.080153 2.144727 2.789631 4.156957 4.464577 19 C 2.921494 2.430984 1.450805 2.463010 2.815054 20 H 2.745849 2.661830 2.088615 3.359281 3.842982 21 H 3.109457 2.850735 2.127085 2.932817 2.874634 22 H 3.969411 3.318783 2.084174 2.587267 2.956310 23 H 2.087774 1.085590 2.063282 2.564833 3.112271 6 7 8 9 10 6 H 0.000000 7 H 1.769047 0.000000 8 C 4.749050 5.703496 0.000000 9 O 4.694292 5.952934 1.216250 0.000000 10 O 6.026756 6.823743 1.361612 2.260588 0.000000 11 C 7.093335 8.072623 2.376267 2.657592 1.441513 12 C 8.387197 9.204841 3.652805 4.142538 2.386186 13 H 9.228915 10.148694 4.494019 4.764664 3.339394 14 H 8.525709 9.264200 3.943734 4.575827 2.651067 15 H 8.596808 9.263233 3.940124 4.569381 2.651803 16 H 7.163422 8.209875 2.633409 2.601639 2.070313 17 H 7.079689 8.212489 2.640253 2.613755 2.070954 18 H 4.596617 4.860744 2.180333 3.307857 2.466821 19 C 3.382470 2.697661 4.374397 5.140410 5.091420 20 H 4.140271 3.565667 4.148141 5.046532 4.672184 21 H 3.890296 3.317533 4.517887 5.360001 5.096584 22 H 3.591135 2.365957 5.410549 6.111537 6.156806 23 H 2.223116 3.490175 2.578789 2.500338 3.909390 11 12 13 14 15 11 C 0.000000 12 C 1.514087 0.000000 13 H 2.145340 1.092502 0.000000 14 H 2.161357 1.091766 1.770310 0.000000 15 H 2.161540 1.091791 1.770305 1.770576 0.000000 16 H 1.091737 2.172297 2.510569 3.079193 2.522272 17 H 1.091885 2.172412 2.509871 2.522867 3.079466 18 H 3.907532 4.631014 5.682771 4.593934 4.594749 19 C 6.505591 7.329215 8.373215 7.256809 7.252921 20 H 6.094736 6.793769 7.853212 6.777639 6.577202 21 H 6.509189 7.235051 8.288236 7.002496 7.242810 22 H 7.567882 8.386778 9.433894 8.322296 8.263609 23 H 4.893172 6.229864 7.035958 6.459791 6.476542 16 17 18 19 20 16 H 0.000000 17 H 1.761526 0.000000 18 H 4.370594 4.371542 0.000000 19 C 6.840612 6.846491 2.699865 0.000000 20 H 6.388439 6.595360 2.279143 1.090132 0.000000 21 H 7.007195 6.761631 2.730263 1.098420 1.775741 22 H 7.857519 7.920670 3.761480 1.090570 1.767162 23 H 4.943479 4.922901 3.075417 3.383679 3.694024 21 22 23 21 H 0.000000 22 H 1.776805 0.000000 23 H 3.809241 4.143576 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697365 0.4834244 0.4363902 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1580805791 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.52D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002585 -0.002467 -0.010894 Rot= 1.000000 -0.000183 -0.000203 -0.000139 Ang= -0.04 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 Symmetry not 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) = -479.924939245 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831063 -0.000311183 0.002008708 2 6 0.001064141 0.000279528 -0.000859305 3 7 0.001450543 -0.000831555 -0.002158872 4 6 -0.000732693 0.002109694 0.002125582 5 1 -0.000248459 -0.000416357 -0.000372459 6 1 0.000262331 -0.000275780 0.000027781 7 1 -0.000034626 -0.000029876 -0.000181876 8 6 0.000382715 0.000643896 -0.000309267 9 8 -0.000131051 -0.000342349 0.000044533 10 8 0.000015583 0.000004022 0.000083106 11 6 -0.000040940 -0.000135707 0.000167573 12 6 -0.000005650 0.000075388 -0.000095949 13 1 -0.000042506 -0.000044634 -0.000067724 14 1 -0.000017372 0.000028404 0.000014001 15 1 0.000053548 0.000056882 0.000001681 16 1 -0.000028321 0.000029650 -0.000092672 17 1 -0.000042819 -0.000037702 -0.000012349 18 1 -0.000068712 -0.000044797 -0.000126347 19 6 -0.000819767 -0.000899330 0.000276597 20 1 -0.000065947 -0.000303890 -0.000043371 21 1 0.000002100 0.000256219 -0.000201325 22 1 0.000007945 0.000405182 -0.000256292 23 1 -0.000128979 -0.000215706 0.000028242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158872 RMS 0.000628542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381548 RMS 0.000370703 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 14 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.00D-04 DEPred=-7.15D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0010D+00 6.2792D-01 Trust test= 9.79D-01 RLast= 2.09D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00319 0.00395 0.00535 0.00583 Eigenvalues --- 0.01043 0.01908 0.02155 0.02560 0.02977 Eigenvalues --- 0.05422 0.05590 0.05680 0.05812 0.06982 Eigenvalues --- 0.07283 0.07403 0.07548 0.07826 0.11057 Eigenvalues --- 0.11922 0.13250 0.13609 0.13704 0.15397 Eigenvalues --- 0.15719 0.16003 0.16026 0.16167 0.16232 Eigenvalues --- 0.17046 0.18281 0.19888 0.20165 0.21541 Eigenvalues --- 0.22387 0.23300 0.25961 0.26924 0.28242 Eigenvalues --- 0.30637 0.32620 0.33538 0.33735 0.34421 Eigenvalues --- 0.34487 0.34544 0.34566 0.34619 0.34655 Eigenvalues --- 0.34822 0.35043 0.35275 0.35471 0.36142 Eigenvalues --- 0.37067 0.38701 0.39093 0.47691 0.51914 Eigenvalues --- 0.59500 0.937411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.51959464D-05 EMin= 2.51062747D-03 Quartic linear search produced a step of 0.00371. Iteration 1 RMS(Cart)= 0.00804518 RMS(Int)= 0.00003988 Iteration 2 RMS(Cart)= 0.00006994 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55752 -0.00073 0.00002 -0.00072 -0.00070 2.55682 R2 2.75354 0.00028 -0.00002 0.00036 0.00034 2.75388 R3 2.04119 0.00004 -0.00000 0.00004 0.00004 2.04123 R4 2.57028 -0.00075 -0.00004 -0.00211 -0.00214 2.56814 R5 2.05147 -0.00022 -0.00000 -0.00051 -0.00051 2.05096 R6 2.74783 0.00089 -0.00003 0.00128 0.00125 2.74908 R7 2.74162 0.00045 -0.00002 0.00135 0.00133 2.74296 R8 2.07484 0.00000 -0.00001 -0.00011 -0.00012 2.07472 R9 2.06015 -0.00032 -0.00000 -0.00087 -0.00087 2.05928 R10 2.06365 -0.00018 0.00000 -0.00081 -0.00080 2.06285 R11 2.29838 -0.00034 0.00001 -0.00011 -0.00010 2.29828 R12 2.57307 0.00006 0.00000 0.00013 0.00013 2.57321 R13 2.72406 0.00011 -0.00000 0.00027 0.00027 2.72433 R14 2.86121 -0.00000 -0.00000 -0.00008 -0.00008 2.86113 R15 2.06308 0.00001 -0.00000 0.00003 0.00003 2.06311 R16 2.06336 -0.00004 -0.00000 -0.00012 -0.00012 2.06325 R17 2.06453 0.00006 -0.00000 0.00017 0.00017 2.06470 R18 2.06314 -0.00003 -0.00000 -0.00010 -0.00011 2.06303 R19 2.06319 -0.00006 -0.00000 -0.00016 -0.00016 2.06302 R20 2.06005 0.00019 -0.00000 0.00011 0.00011 2.06016 R21 2.07571 -0.00001 -0.00001 0.00005 0.00004 2.07575 R22 2.06088 -0.00029 0.00000 -0.00086 -0.00086 2.06002 A1 2.07819 -0.00028 -0.00001 -0.00118 -0.00118 2.07701 A2 2.15048 0.00029 -0.00000 0.00146 0.00145 2.15193 A3 2.05451 -0.00001 0.00001 -0.00026 -0.00026 2.05425 A4 2.23560 -0.00105 0.00002 -0.00389 -0.00387 2.23173 A5 2.04763 0.00046 -0.00001 0.00101 0.00100 2.04863 A6 1.99990 0.00059 -0.00000 0.00291 0.00290 2.00280 A7 2.06577 0.00073 0.00012 0.00769 0.00778 2.07355 A8 2.08902 -0.00106 0.00013 -0.00106 -0.00100 2.08802 A9 2.02396 0.00057 -0.00015 0.00078 0.00058 2.02453 A10 1.96108 -0.00100 0.00004 -0.00694 -0.00691 1.95417 A11 1.91107 0.00044 -0.00001 0.00223 0.00222 1.91329 A12 1.91808 0.00007 0.00000 -0.00012 -0.00013 1.91796 A13 1.89107 0.00017 -0.00000 0.00086 0.00085 1.89192 A14 1.89046 0.00034 -0.00002 0.00179 0.00176 1.89222 A15 1.89057 0.00002 -0.00001 0.00251 0.00249 1.89306 A16 2.20946 0.00014 0.00000 0.00071 0.00071 2.21017 A17 1.93659 -0.00010 0.00001 -0.00008 -0.00008 1.93652 A18 2.13710 -0.00005 -0.00001 -0.00062 -0.00062 2.13648 A19 2.02284 0.00008 -0.00000 0.00009 0.00009 2.02293 A20 1.87883 0.00015 -0.00000 0.00069 0.00069 1.87952 A21 1.89959 0.00002 -0.00000 0.00060 0.00060 1.90019 A22 1.90033 -0.00004 0.00000 -0.00007 -0.00007 1.90026 A23 1.95349 -0.00007 -0.00000 -0.00029 -0.00029 1.95320 A24 1.95349 -0.00008 0.00000 -0.00062 -0.00062 1.95287 A25 1.87709 0.00002 0.00000 -0.00027 -0.00027 1.87682 A26 1.91503 0.00012 -0.00000 0.00083 0.00083 1.91586 A27 1.93805 -0.00002 -0.00000 -0.00015 -0.00016 1.93789 A28 1.93828 -0.00008 0.00000 -0.00056 -0.00055 1.93772 A29 1.88995 -0.00003 0.00000 -0.00005 -0.00005 1.88990 A30 1.88991 -0.00001 0.00000 -0.00003 -0.00003 1.88988 A31 1.89127 0.00003 -0.00000 -0.00003 -0.00003 1.89123 A32 1.91557 0.00054 -0.00000 0.00322 0.00322 1.91879 A33 1.96127 -0.00048 0.00001 -0.00297 -0.00297 1.95831 A34 1.90889 -0.00051 0.00002 -0.00309 -0.00307 1.90582 A35 1.89300 -0.00002 -0.00000 -0.00004 -0.00004 1.89295 A36 1.88955 0.00013 -0.00001 0.00202 0.00200 1.89155 A37 1.89411 0.00036 -0.00000 0.00105 0.00104 1.89515 D1 3.08179 -0.00023 0.00014 0.00570 0.00585 3.08763 D2 -0.04808 0.00047 -0.00014 0.00201 0.00187 -0.04621 D3 -0.05515 -0.00032 0.00011 0.00113 0.00124 -0.05391 D4 3.09817 0.00038 -0.00016 -0.00257 -0.00273 3.09544 D5 -0.00603 -0.00011 0.00003 -0.00366 -0.00363 -0.00966 D6 3.12665 0.00004 0.00004 -0.00205 -0.00200 3.12465 D7 3.13116 -0.00003 0.00006 0.00067 0.00073 3.13188 D8 -0.01934 0.00012 0.00007 0.00228 0.00235 -0.01699 D9 2.72272 0.00138 0.00000 0.00000 0.00000 2.72272 D10 0.07499 0.00067 -0.00017 -0.01655 -0.01674 0.05824 D11 -0.43033 0.00070 0.00027 0.00360 0.00388 -0.42646 D12 -3.07806 -0.00001 0.00010 -0.01295 -0.01287 -3.09093 D13 -1.52030 -0.00016 -0.00024 -0.01833 -0.01858 -1.53888 D14 0.58195 -0.00030 -0.00022 -0.02025 -0.02048 0.56146 D15 2.65659 0.00003 -0.00024 -0.01590 -0.01615 2.64044 D16 1.14553 0.00006 0.00001 -0.00300 -0.00297 1.14256 D17 -3.03541 -0.00008 0.00002 -0.00491 -0.00487 -3.04029 D18 -0.96077 0.00026 0.00001 -0.00056 -0.00054 -0.96132 D19 -0.86193 0.00040 -0.00000 0.00629 0.00626 -0.85567 D20 1.24599 0.00044 -0.00001 0.00649 0.00646 1.25245 D21 -2.93249 0.00022 0.00001 0.00377 0.00375 -2.92874 D22 2.76213 -0.00035 -0.00025 -0.01179 -0.01202 2.75012 D23 -1.41314 -0.00032 -0.00025 -0.01158 -0.01182 -1.42496 D24 0.69157 -0.00053 -0.00024 -0.01431 -0.01452 0.67705 D25 -3.13293 -0.00009 -0.00002 -0.00101 -0.00103 -3.13396 D26 0.00019 0.00005 -0.00001 0.00054 0.00053 0.00071 D27 -3.13389 -0.00003 0.00001 -0.00111 -0.00110 -3.13498 D28 -1.01319 -0.00001 0.00000 -0.00069 -0.00069 -1.01388 D29 1.02817 0.00001 0.00001 -0.00073 -0.00072 1.02745 D30 -3.14097 0.00002 0.00000 -0.00031 -0.00031 -3.14127 D31 -1.05228 0.00005 0.00000 0.00007 0.00007 -1.05221 D32 1.05343 0.00001 0.00000 -0.00045 -0.00045 1.05298 D33 1.05548 -0.00006 0.00000 -0.00132 -0.00131 1.05417 D34 -3.13901 -0.00004 0.00000 -0.00094 -0.00094 -3.13995 D35 -1.03330 -0.00007 0.00000 -0.00146 -0.00146 -1.03476 D36 -1.05332 0.00002 0.00000 -0.00032 -0.00032 -1.05364 D37 1.03537 0.00004 0.00000 0.00006 0.00006 1.03543 D38 3.14108 0.00001 0.00000 -0.00047 -0.00046 3.14061 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.032782 0.001800 NO RMS Displacement 0.008063 0.001200 NO Predicted change in Energy=-2.713826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180444 -0.076229 0.125557 2 6 0 0.443317 0.668702 1.067169 3 7 0 1.011620 0.243238 2.226003 4 6 0 2.057597 1.052430 2.832173 5 1 0 3.052577 0.792729 2.447542 6 1 0 1.872435 2.105878 2.623702 7 1 0 2.057963 0.909006 3.914322 8 6 0 -0.783980 0.593215 -1.019556 9 8 0 -0.802278 1.790284 -1.233627 10 8 0 -1.345412 -0.309120 -1.870887 11 6 0 -1.966868 0.239776 -3.050240 12 6 0 -2.532606 -0.913709 -3.851331 13 1 0 -3.013106 -0.534577 -4.756389 14 1 0 -1.744612 -1.608852 -4.147427 15 1 0 -3.277286 -1.464111 -3.273119 16 1 0 -2.743700 0.943554 -2.745032 17 1 0 -1.219195 0.799876 -3.615354 18 1 0 -0.257082 -1.152509 0.175738 19 6 0 1.049715 -1.176007 2.527946 20 1 0 0.061957 -1.613741 2.382220 21 1 0 1.766358 -1.716068 1.894442 22 1 0 1.335899 -1.313012 3.570864 23 1 0 0.501876 1.739248 0.898592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 N 2.436175 1.359001 0.000000 4 C 3.688965 2.422475 1.454751 0.000000 5 H 4.074202 2.954497 2.125212 1.097894 0.000000 6 H 3.900849 2.555513 2.090118 1.089723 1.774296 7 H 4.509533 3.281937 2.094875 1.091612 1.776012 8 C 1.457290 2.422060 3.725629 4.808457 5.174915 9 O 2.391219 2.846597 4.201501 5.025340 5.422733 10 O 2.323183 3.576012 4.758698 5.962639 6.261406 11 C 3.657439 4.790201 6.058889 7.173528 7.464998 12 C 4.695709 5.962531 7.129800 8.342954 8.589645 13 H 5.662814 6.878123 8.096741 9.263741 9.510567 14 H 4.801453 6.096416 7.186631 8.381768 8.501425 15 H 4.802880 6.101629 7.179840 8.489320 8.825331 16 H 3.981272 4.976495 6.269295 7.359995 7.783471 17 H 3.980073 4.970631 6.277565 7.236833 7.416657 18 H 1.080172 2.145231 2.785911 4.156458 4.460817 19 C 2.914495 2.429926 1.451510 2.464612 2.809599 20 H 2.741392 2.661643 2.091563 3.360581 3.839164 21 H 3.099688 2.849903 2.125663 2.937472 2.873037 22 H 3.962205 3.315476 2.082240 2.581052 2.939895 23 H 2.087845 1.085319 2.063954 2.575019 3.130691 6 7 8 9 10 6 H 0.000000 7 H 1.769922 0.000000 8 C 4.755840 5.702588 0.000000 9 O 4.704538 5.954747 1.216197 0.000000 10 O 6.032254 6.821688 1.361682 2.260220 0.000000 11 C 7.100436 8.071694 2.376514 2.657146 1.441655 12 C 8.393351 9.203313 3.653418 4.142220 2.386863 13 H 9.236139 10.147951 4.494980 4.764724 3.340383 14 H 8.528214 9.262342 3.944045 4.575188 2.651659 15 H 8.604472 9.260447 3.940522 4.569057 2.651867 16 H 7.175166 8.210004 2.634485 2.602003 2.070877 17 H 7.084464 8.212654 2.640130 2.612920 2.070982 18 H 4.598310 4.856571 2.180345 3.308108 2.466666 19 C 3.384791 2.699237 4.367764 5.135971 5.083096 20 H 4.143876 3.563093 4.142263 5.040698 4.666009 21 H 3.892344 3.325050 4.508702 5.355111 5.083337 22 H 3.588007 2.361505 5.403660 6.106176 6.148974 23 H 2.233575 3.493614 2.578005 2.499956 3.908746 11 12 13 14 15 11 C 0.000000 12 C 1.514046 0.000000 13 H 2.145969 1.092590 0.000000 14 H 2.161167 1.091710 1.770305 0.000000 15 H 2.161042 1.091704 1.770286 1.770438 0.000000 16 H 1.091752 2.172068 2.510579 3.078906 2.521991 17 H 1.091824 2.171890 2.510148 2.522129 3.078717 18 H 3.907526 4.631665 5.683607 4.594643 4.594926 19 C 6.497721 7.320997 8.365375 7.249567 7.242811 20 H 6.087961 6.788148 7.847315 6.774954 6.569307 21 H 6.497090 7.220719 8.274827 6.988747 7.225339 22 H 7.560320 8.379364 9.426715 8.315593 8.254963 23 H 4.892482 6.229609 7.035921 6.459008 6.476631 16 17 18 19 20 16 H 0.000000 17 H 1.761311 0.000000 18 H 4.371230 4.371481 0.000000 19 C 6.832778 6.840483 2.690940 0.000000 20 H 6.379670 6.590735 2.276638 1.090190 0.000000 21 H 6.995637 6.752877 2.714011 1.098440 1.775777 22 H 7.850208 7.914198 3.753695 1.090114 1.768118 23 H 4.943975 4.921403 3.075841 3.384323 3.692861 21 22 23 21 H 0.000000 22 H 1.777116 0.000000 23 H 3.811803 4.141609 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8695697 0.4835870 0.4365643 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2067169777 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000033 0.001892 -0.000179 Rot= 1.000000 -0.000234 -0.000184 -0.000540 Ang= -0.07 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 Symmetry not 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) = -479.924970203 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311892 -0.000094375 0.000957651 2 6 0.001839721 0.000236481 -0.000718170 3 7 0.000558126 -0.001120568 -0.000982524 4 6 -0.000962501 0.001029396 0.000863176 5 1 0.000002688 -0.000008412 -0.000014759 6 1 0.000052287 -0.000087762 -0.000042801 7 1 0.000036261 0.000064063 0.000065843 8 6 0.000025041 0.000395348 -0.000111767 9 8 0.000024211 -0.000181901 0.000090068 10 8 -0.000090304 -0.000105663 -0.000133643 11 6 0.000045881 -0.000027128 0.000087600 12 6 -0.000002749 -0.000004955 -0.000009488 13 1 0.000006396 0.000001418 0.000011944 14 1 0.000002135 -0.000009723 -0.000004202 15 1 -0.000005954 -0.000011101 -0.000001468 16 1 -0.000005204 0.000008640 -0.000009367 17 1 -0.000001445 0.000007444 -0.000003570 18 1 -0.000069248 0.000051738 -0.000053658 19 6 -0.000040575 -0.000174418 0.000016165 20 1 -0.000089915 -0.000005265 -0.000008756 21 1 -0.000044684 0.000039532 -0.000039331 22 1 0.000028953 0.000018704 -0.000024797 23 1 0.000002772 -0.000021491 0.000065854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839721 RMS 0.000420690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533142 RMS 0.000244209 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 14 out of 31 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 1 2 3 DE= -3.10D-05 DEPred=-2.71D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.0010D+00 1.4663D-01 Trust test= 1.14D+00 RLast= 4.89D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00298 0.00375 0.00535 0.00583 Eigenvalues --- 0.00965 0.01912 0.02156 0.02562 0.02952 Eigenvalues --- 0.05416 0.05590 0.05683 0.05808 0.06957 Eigenvalues --- 0.07314 0.07435 0.07616 0.07796 0.11058 Eigenvalues --- 0.11869 0.13346 0.13621 0.13957 0.15286 Eigenvalues --- 0.16001 0.16023 0.16072 0.16228 0.16887 Eigenvalues --- 0.17123 0.18271 0.19864 0.20349 0.21725 Eigenvalues --- 0.22430 0.23344 0.25743 0.27023 0.28239 Eigenvalues --- 0.30642 0.32492 0.33581 0.33678 0.34405 Eigenvalues --- 0.34471 0.34539 0.34566 0.34618 0.34667 Eigenvalues --- 0.34896 0.35047 0.35267 0.35447 0.36157 Eigenvalues --- 0.37066 0.38033 0.39069 0.47200 0.51924 Eigenvalues --- 0.59400 0.935951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.71110987D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55167 -0.55167 Iteration 1 RMS(Cart)= 0.00585888 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55682 0.00005 -0.00039 0.00063 0.00025 2.55706 R2 2.75388 0.00010 0.00019 0.00004 0.00023 2.75411 R3 2.04123 -0.00005 0.00002 -0.00014 -0.00012 2.04111 R4 2.56814 -0.00026 -0.00118 0.00037 -0.00081 2.56732 R5 2.05096 -0.00003 -0.00028 0.00007 -0.00021 2.05074 R6 2.74908 0.00029 0.00069 -0.00018 0.00051 2.74959 R7 2.74296 0.00010 0.00073 -0.00032 0.00041 2.74337 R8 2.07472 0.00001 -0.00006 0.00017 0.00010 2.07482 R9 2.05928 -0.00009 -0.00048 0.00017 -0.00031 2.05897 R10 2.06285 0.00006 -0.00044 0.00051 0.00007 2.06291 R11 2.29828 -0.00020 -0.00006 -0.00006 -0.00012 2.29816 R12 2.57321 0.00016 0.00007 0.00015 0.00022 2.57343 R13 2.72433 -0.00009 0.00015 -0.00027 -0.00013 2.72421 R14 2.86113 0.00002 -0.00004 0.00009 0.00004 2.86118 R15 2.06311 0.00001 0.00002 -0.00000 0.00001 2.06312 R16 2.06325 0.00000 -0.00006 0.00005 -0.00001 2.06324 R17 2.06470 -0.00001 0.00009 -0.00011 -0.00002 2.06468 R18 2.06303 0.00001 -0.00006 0.00007 0.00001 2.06304 R19 2.06302 0.00001 -0.00009 0.00011 0.00002 2.06304 R20 2.06016 0.00008 0.00006 0.00020 0.00026 2.06042 R21 2.07575 -0.00003 0.00002 -0.00007 -0.00005 2.07570 R22 2.06002 -0.00002 -0.00048 0.00034 -0.00014 2.05988 A1 2.07701 -0.00008 -0.00065 0.00021 -0.00045 2.07656 A2 2.15193 0.00012 0.00080 0.00004 0.00084 2.15277 A3 2.05425 -0.00004 -0.00014 -0.00025 -0.00040 2.05386 A4 2.23173 -0.00015 -0.00213 0.00102 -0.00111 2.23062 A5 2.04863 0.00013 0.00055 0.00022 0.00077 2.04940 A6 2.00280 0.00002 0.00160 -0.00125 0.00035 2.00315 A7 2.07355 -0.00025 0.00429 -0.00391 0.00036 2.07391 A8 2.08802 -0.00023 -0.00055 0.00059 0.00000 2.08802 A9 2.02453 0.00068 0.00032 0.00146 0.00175 2.02628 A10 1.95417 -0.00005 -0.00381 0.00264 -0.00117 1.95300 A11 1.91329 -0.00002 0.00122 -0.00127 -0.00005 1.91324 A12 1.91796 0.00013 -0.00007 0.00120 0.00113 1.91909 A13 1.89192 -0.00002 0.00047 -0.00101 -0.00054 1.89138 A14 1.89222 -0.00002 0.00097 -0.00082 0.00015 1.89237 A15 1.89306 -0.00002 0.00138 -0.00087 0.00051 1.89357 A16 2.21017 -0.00003 0.00039 -0.00051 -0.00012 2.21005 A17 1.93652 -0.00008 -0.00004 -0.00018 -0.00022 1.93630 A18 2.13648 0.00011 -0.00034 0.00069 0.00034 2.13682 A19 2.02293 0.00004 0.00005 0.00015 0.00020 2.02313 A20 1.87952 -0.00002 0.00038 -0.00043 -0.00005 1.87947 A21 1.90019 0.00001 0.00033 -0.00027 0.00006 1.90025 A22 1.90026 0.00001 -0.00004 0.00009 0.00005 1.90031 A23 1.95320 0.00000 -0.00016 0.00013 -0.00003 1.95318 A24 1.95287 0.00000 -0.00034 0.00037 0.00003 1.95290 A25 1.87682 -0.00001 -0.00015 0.00009 -0.00006 1.87676 A26 1.91586 -0.00001 0.00046 -0.00047 -0.00001 1.91585 A27 1.93789 0.00001 -0.00009 0.00013 0.00004 1.93794 A28 1.93772 0.00001 -0.00031 0.00037 0.00006 1.93779 A29 1.88990 0.00000 -0.00003 0.00001 -0.00002 1.88988 A30 1.88988 -0.00000 -0.00002 -0.00002 -0.00003 1.88984 A31 1.89123 -0.00001 -0.00002 -0.00003 -0.00005 1.89119 A32 1.91879 -0.00003 0.00177 -0.00217 -0.00040 1.91839 A33 1.95831 -0.00006 -0.00164 0.00126 -0.00038 1.95792 A34 1.90582 -0.00000 -0.00170 0.00154 -0.00016 1.90566 A35 1.89295 0.00002 -0.00002 -0.00002 -0.00004 1.89292 A36 1.89155 0.00003 0.00110 -0.00058 0.00053 1.89208 A37 1.89515 0.00004 0.00057 -0.00008 0.00049 1.89564 D1 3.08763 -0.00038 0.00323 -0.00080 0.00243 3.09006 D2 -0.04621 0.00043 0.00103 -0.00048 0.00056 -0.04565 D3 -0.05391 -0.00038 0.00068 0.00104 0.00172 -0.05218 D4 3.09544 0.00043 -0.00151 0.00136 -0.00015 3.09529 D5 -0.00966 -0.00001 -0.00200 -0.00027 -0.00227 -0.01193 D6 3.12465 0.00000 -0.00110 -0.00106 -0.00216 3.12249 D7 3.13188 -0.00001 0.00040 -0.00201 -0.00161 3.13027 D8 -0.01699 0.00000 0.00130 -0.00279 -0.00149 -0.01849 D9 2.72272 0.00153 0.00000 0.00000 -0.00000 2.72272 D10 0.05824 0.00089 -0.00924 0.00389 -0.00535 0.05289 D11 -0.42646 0.00074 0.00214 -0.00031 0.00183 -0.42463 D12 -3.09093 0.00010 -0.00710 0.00358 -0.00352 -3.09445 D13 -1.53888 -0.00019 -0.01025 -0.00215 -0.01241 -1.55129 D14 0.56146 -0.00026 -0.01130 -0.00257 -0.01389 0.54758 D15 2.64044 -0.00022 -0.00891 -0.00368 -0.01260 2.62783 D16 1.14256 0.00020 -0.00164 -0.00607 -0.00770 1.13486 D17 -3.04029 0.00012 -0.00269 -0.00649 -0.00917 -3.04946 D18 -0.96132 0.00016 -0.00030 -0.00760 -0.00789 -0.96921 D19 -0.85567 0.00018 0.00345 -0.00974 -0.00630 -0.86196 D20 1.25245 0.00015 0.00356 -0.01042 -0.00687 1.24557 D21 -2.92874 0.00016 0.00207 -0.00867 -0.00661 -2.93535 D22 2.75012 -0.00021 -0.00663 -0.00454 -0.01116 2.73896 D23 -1.42496 -0.00024 -0.00652 -0.00522 -0.01173 -1.43669 D24 0.67705 -0.00023 -0.00801 -0.00347 -0.01147 0.66558 D25 -3.13396 -0.00001 -0.00057 0.00070 0.00014 -3.13382 D26 0.00071 0.00000 0.00029 -0.00005 0.00024 0.00096 D27 -3.13498 -0.00000 -0.00061 -0.00061 -0.00122 -3.13620 D28 -1.01388 -0.00001 -0.00038 -0.00086 -0.00124 -1.01512 D29 1.02745 -0.00000 -0.00040 -0.00085 -0.00125 1.02621 D30 -3.14127 0.00000 -0.00017 -0.00005 -0.00022 -3.14149 D31 -1.05221 0.00000 0.00004 -0.00026 -0.00022 -1.05243 D32 1.05298 0.00000 -0.00025 0.00004 -0.00021 1.05277 D33 1.05417 -0.00000 -0.00072 0.00048 -0.00025 1.05392 D34 -3.13995 -0.00000 -0.00052 0.00027 -0.00025 -3.14020 D35 -1.03476 -0.00000 -0.00081 0.00057 -0.00024 -1.03500 D36 -1.05364 0.00000 -0.00017 0.00000 -0.00017 -1.05381 D37 1.03543 -0.00000 0.00003 -0.00021 -0.00018 1.03525 D38 3.14061 0.00000 -0.00026 0.00009 -0.00016 3.14045 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019519 0.001800 NO RMS Displacement 0.005862 0.001200 NO Predicted change in Energy=-3.357871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181815 -0.075717 0.127075 2 6 0 0.442337 0.669611 1.068299 3 7 0 1.013299 0.242847 2.224840 4 6 0 2.059377 1.052265 2.831186 5 1 0 3.054870 0.785347 2.452721 6 1 0 1.880118 2.104700 2.613494 7 1 0 2.054392 0.916989 3.914408 8 6 0 -0.786263 0.594025 -1.017538 9 8 0 -0.806764 1.791284 -1.229977 10 8 0 -1.345658 -0.308642 -1.870048 11 6 0 -1.967703 0.239902 -3.049172 12 6 0 -2.529256 -0.914293 -3.852226 13 1 0 -3.010305 -0.535449 -4.757101 14 1 0 -1.738899 -1.606584 -4.148727 15 1 0 -3.272630 -1.467854 -3.275332 16 1 0 -2.746951 0.940938 -2.743790 17 1 0 -1.221274 0.803021 -3.612917 18 1 0 -0.257882 -1.152022 0.176277 19 6 0 1.048239 -1.176651 2.527022 20 1 0 0.056964 -1.609860 2.390938 21 1 0 1.756030 -1.719739 1.886239 22 1 0 1.344247 -1.314335 3.567029 23 1 0 0.500276 1.740215 0.900605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353139 0.000000 3 N 2.435241 1.358570 0.000000 4 C 3.688835 2.422604 1.455022 0.000000 5 H 4.077523 2.958944 2.124676 1.097948 0.000000 6 H 3.897187 2.552316 2.090196 1.089561 1.773861 7 H 4.508878 3.280282 2.095944 1.091647 1.776181 8 C 1.457413 2.421960 3.724885 4.808360 5.180117 9 O 2.391202 2.846134 4.200720 5.025332 5.430138 10 O 2.323205 3.576002 4.757828 5.962209 6.264806 11 C 3.657534 4.790252 6.058184 7.173278 7.469577 12 C 4.695586 5.962440 7.128773 8.342116 8.592066 13 H 5.662763 6.878095 8.095841 9.263078 9.513800 14 H 4.801099 6.095590 7.184522 8.379473 8.501804 15 H 4.802869 6.102202 7.179664 8.489455 8.827500 16 H 3.981881 4.977670 6.270096 7.361626 7.790319 17 H 3.979974 4.969827 6.275868 7.235417 7.421434 18 H 1.080111 2.145777 2.785350 4.156574 4.462054 19 C 2.912874 2.429748 1.451727 2.466370 2.807406 20 H 2.745120 2.663433 2.091576 3.360116 3.837744 21 H 3.090745 2.846719 2.125569 2.944308 2.878080 22 H 3.961859 3.315590 2.082262 2.579471 2.928580 23 H 2.088351 1.085206 2.063711 2.575115 3.137960 6 7 8 9 10 6 H 0.000000 7 H 1.770143 0.000000 8 C 4.751433 5.700677 0.000000 9 O 4.699982 5.951076 1.216133 0.000000 10 O 6.027602 6.820736 1.361801 2.260484 0.000000 11 C 7.095702 8.070139 2.376708 2.657826 1.441588 12 C 8.388232 9.202393 3.653560 4.142864 2.386786 13 H 9.231050 10.146714 4.495153 4.765489 3.340294 14 H 8.520478 9.261297 3.943925 4.575313 2.651730 15 H 8.601873 9.260507 3.940938 4.570115 2.651757 16 H 7.173883 8.208841 2.635259 2.603660 2.070869 17 H 7.076806 8.209969 2.639868 2.612831 2.070956 18 H 4.595357 4.858090 2.180152 3.307851 2.466170 19 C 3.386261 2.705645 4.366303 5.134659 5.081182 20 H 4.143836 3.563095 4.145582 5.042304 4.670815 21 H 3.894949 3.339884 4.499853 5.348457 5.071622 22 H 3.589733 2.367232 5.403625 6.105980 6.148887 23 H 2.229529 3.489411 2.578412 2.500068 3.909195 11 12 13 14 15 11 C 0.000000 12 C 1.514069 0.000000 13 H 2.145975 1.092580 0.000000 14 H 2.161223 1.091716 1.770289 0.000000 15 H 2.161114 1.091715 1.770264 1.770423 0.000000 16 H 1.091758 2.172074 2.510477 3.078943 2.522133 17 H 1.091818 2.171924 2.510237 2.522147 3.078782 18 H 3.906977 4.630820 5.682800 4.594094 4.593698 19 C 6.495881 7.318614 8.363096 7.246973 7.240305 20 H 6.092265 6.793338 7.852194 6.781766 6.573657 21 H 6.485727 7.207107 8.261625 6.974822 7.210594 22 H 7.560343 8.379105 9.426554 8.314090 8.255726 23 H 4.893117 6.230079 7.036509 6.458384 6.478037 16 17 18 19 20 16 H 0.000000 17 H 1.761275 0.000000 18 H 4.370668 4.371305 0.000000 19 C 6.831480 6.838760 2.689342 0.000000 20 H 6.382315 6.595617 2.283301 1.090328 0.000000 21 H 6.985213 6.743098 2.702242 1.098415 1.775843 22 H 7.851790 7.913073 3.753713 1.090042 1.768509 23 H 4.946205 4.920767 3.076441 3.384318 3.693321 21 22 23 21 H 0.000000 22 H 1.777350 0.000000 23 H 3.810469 4.141544 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8663358 0.4837346 0.4366879 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2167999585 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.51D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000451 0.000513 0.000681 Rot= 1.000000 -0.000273 -0.000075 -0.000393 Ang= -0.06 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) = -479.924974041 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001447181 0.000162287 0.000783538 2 6 0.001877052 -0.000055846 -0.000932240 3 7 0.000586421 -0.000963639 -0.000622582 4 6 -0.000907370 0.000691932 0.000726632 5 1 -0.000016606 0.000038531 0.000036461 6 1 -0.000016650 -0.000027314 -0.000006828 7 1 0.000015734 0.000027295 0.000065260 8 6 0.000014536 0.000215058 0.000052790 9 8 0.000001981 -0.000119548 -0.000013724 10 8 -0.000068368 -0.000047806 -0.000114396 11 6 0.000047105 -0.000023069 0.000085084 12 6 -0.000007871 -0.000001007 -0.000014073 13 1 0.000002961 0.000002985 0.000003789 14 1 0.000004305 -0.000002846 0.000000708 15 1 -0.000001063 -0.000002238 0.000001851 16 1 -0.000011886 0.000009012 -0.000004354 17 1 0.000001904 0.000005169 -0.000011515 18 1 -0.000016001 0.000022706 0.000018245 19 6 0.000000747 0.000054420 -0.000053802 20 1 -0.000040285 -0.000015494 0.000001120 21 1 -0.000025024 0.000026560 0.000011090 22 1 0.000019807 -0.000011981 -0.000015346 23 1 -0.000014250 0.000014835 0.000002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877052 RMS 0.000394449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001573130 RMS 0.000240196 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 14 out of 31 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 1 2 3 4 DE= -3.84D-06 DEPred=-3.36D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 5.0010D+00 1.0904D-01 Trust test= 1.14D+00 RLast= 3.63D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.00275 0.00342 0.00542 0.00583 Eigenvalues --- 0.00989 0.01929 0.02155 0.02564 0.02949 Eigenvalues --- 0.05414 0.05583 0.05681 0.05808 0.06906 Eigenvalues --- 0.07315 0.07459 0.07628 0.07860 0.11056 Eigenvalues --- 0.11812 0.13387 0.13622 0.13958 0.15374 Eigenvalues --- 0.16003 0.16019 0.16082 0.16217 0.16697 Eigenvalues --- 0.17075 0.18554 0.19875 0.20316 0.21722 Eigenvalues --- 0.22511 0.23640 0.25621 0.27053 0.28252 Eigenvalues --- 0.30600 0.32363 0.33579 0.33785 0.34283 Eigenvalues --- 0.34465 0.34536 0.34564 0.34617 0.34662 Eigenvalues --- 0.34871 0.35069 0.35245 0.35500 0.36068 Eigenvalues --- 0.37077 0.37601 0.39046 0.47410 0.52045 Eigenvalues --- 0.59727 0.932251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.24752906D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29213 -0.31396 0.02183 Iteration 1 RMS(Cart)= 0.00210294 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55706 0.00001 0.00009 -0.00004 0.00005 2.55711 R2 2.75411 0.00003 0.00006 0.00001 0.00007 2.75418 R3 2.04111 -0.00002 -0.00003 -0.00004 -0.00007 2.04104 R4 2.56732 0.00002 -0.00019 0.00016 -0.00004 2.56729 R5 2.05074 0.00001 -0.00005 0.00005 -0.00000 2.05074 R6 2.74959 0.00008 0.00012 0.00011 0.00023 2.74983 R7 2.74337 -0.00007 0.00009 -0.00015 -0.00006 2.74330 R8 2.07482 -0.00004 0.00003 -0.00013 -0.00010 2.07472 R9 2.05897 -0.00002 -0.00007 -0.00002 -0.00009 2.05888 R10 2.06291 0.00006 0.00004 0.00012 0.00015 2.06307 R11 2.29816 -0.00012 -0.00003 -0.00007 -0.00010 2.29806 R12 2.57343 0.00009 0.00006 0.00009 0.00015 2.57358 R13 2.72421 -0.00007 -0.00004 -0.00010 -0.00014 2.72406 R14 2.86118 0.00001 0.00001 -0.00000 0.00001 2.86119 R15 2.06312 0.00001 0.00000 0.00003 0.00004 2.06316 R16 2.06324 0.00001 -0.00000 0.00002 0.00002 2.06325 R17 2.06468 -0.00000 -0.00001 0.00001 -0.00000 2.06467 R18 2.06304 0.00000 0.00001 0.00001 0.00001 2.06306 R19 2.06304 0.00000 0.00001 -0.00001 0.00000 2.06304 R20 2.06042 0.00004 0.00007 0.00010 0.00017 2.06059 R21 2.07570 -0.00004 -0.00001 -0.00010 -0.00011 2.07559 R22 2.05988 -0.00001 -0.00002 -0.00005 -0.00007 2.05981 A1 2.07656 0.00001 -0.00010 0.00006 -0.00005 2.07651 A2 2.15277 -0.00001 0.00021 -0.00022 -0.00001 2.15276 A3 2.05386 0.00000 -0.00011 0.00017 0.00006 2.05391 A4 2.23062 0.00000 -0.00024 0.00002 -0.00022 2.23040 A5 2.04940 -0.00001 0.00020 -0.00015 0.00005 2.04945 A6 2.00315 0.00000 0.00004 0.00013 0.00017 2.00332 A7 2.07391 -0.00004 -0.00006 0.00041 0.00035 2.07426 A8 2.08802 -0.00021 0.00002 -0.00072 -0.00070 2.08732 A9 2.02628 0.00044 0.00050 0.00000 0.00050 2.02678 A10 1.95300 0.00006 -0.00019 0.00040 0.00021 1.95321 A11 1.91324 -0.00006 -0.00006 -0.00037 -0.00043 1.91281 A12 1.91909 0.00005 0.00033 0.00012 0.00045 1.91954 A13 1.89138 -0.00001 -0.00018 -0.00000 -0.00018 1.89120 A14 1.89237 -0.00003 0.00001 0.00002 0.00003 1.89239 A15 1.89357 -0.00001 0.00009 -0.00018 -0.00008 1.89349 A16 2.21005 0.00004 -0.00005 0.00019 0.00013 2.21018 A17 1.93630 -0.00001 -0.00006 -0.00002 -0.00008 1.93622 A18 2.13682 -0.00003 0.00011 -0.00017 -0.00006 2.13677 A19 2.02313 -0.00003 0.00006 -0.00017 -0.00011 2.02302 A20 1.87947 -0.00000 -0.00003 0.00004 0.00001 1.87948 A21 1.90025 0.00001 0.00001 0.00010 0.00011 1.90036 A22 1.90031 0.00001 0.00002 -0.00000 0.00001 1.90033 A23 1.95318 -0.00000 -0.00000 -0.00003 -0.00003 1.95314 A24 1.95290 -0.00001 0.00002 -0.00009 -0.00007 1.95283 A25 1.87676 0.00000 -0.00001 -0.00001 -0.00002 1.87674 A26 1.91585 -0.00001 -0.00002 0.00002 -0.00000 1.91584 A27 1.93794 -0.00000 0.00002 -0.00002 -0.00000 1.93793 A28 1.93779 0.00000 0.00003 -0.00005 -0.00002 1.93777 A29 1.88988 0.00000 -0.00000 0.00002 0.00002 1.88990 A30 1.88984 0.00000 -0.00001 0.00002 0.00001 1.88986 A31 1.89119 -0.00000 -0.00001 0.00001 -0.00001 1.89118 A32 1.91839 0.00000 -0.00019 0.00027 0.00009 1.91848 A33 1.95792 -0.00003 -0.00005 -0.00023 -0.00027 1.95765 A34 1.90566 0.00002 0.00002 0.00004 0.00007 1.90573 A35 1.89292 0.00001 -0.00001 -0.00003 -0.00004 1.89287 A36 1.89208 0.00000 0.00011 0.00009 0.00020 1.89228 A37 1.89564 -0.00001 0.00012 -0.00015 -0.00002 1.89561 D1 3.09006 -0.00044 0.00058 -0.00063 -0.00005 3.09001 D2 -0.04565 0.00043 0.00012 -0.00035 -0.00023 -0.04588 D3 -0.05218 -0.00042 0.00048 0.00062 0.00110 -0.05108 D4 3.09529 0.00046 0.00002 0.00090 0.00092 3.09621 D5 -0.01193 0.00002 -0.00059 0.00308 0.00250 -0.00943 D6 3.12249 0.00002 -0.00059 0.00301 0.00242 3.12491 D7 3.13027 0.00000 -0.00049 0.00190 0.00142 3.13169 D8 -0.01849 -0.00000 -0.00049 0.00183 0.00134 -0.01715 D9 2.72272 0.00157 -0.00000 0.00000 -0.00000 2.72272 D10 0.05289 0.00102 -0.00120 0.00071 -0.00049 0.05241 D11 -0.42463 0.00072 0.00045 -0.00027 0.00018 -0.42445 D12 -3.09445 0.00016 -0.00075 0.00044 -0.00031 -3.09476 D13 -1.55129 -0.00017 -0.00322 0.00149 -0.00173 -1.55302 D14 0.54758 -0.00018 -0.00361 0.00149 -0.00211 0.54546 D15 2.62783 -0.00021 -0.00333 0.00112 -0.00221 2.62562 D16 1.13486 0.00019 -0.00218 0.00061 -0.00158 1.13328 D17 -3.04946 0.00018 -0.00257 0.00061 -0.00196 -3.05142 D18 -0.96921 0.00016 -0.00229 0.00024 -0.00205 -0.97126 D19 -0.86196 0.00021 -0.00198 -0.00198 -0.00396 -0.86592 D20 1.24557 0.00020 -0.00215 -0.00199 -0.00413 1.24144 D21 -2.93535 0.00019 -0.00201 -0.00228 -0.00430 -2.93964 D22 2.73896 -0.00021 -0.00300 -0.00141 -0.00440 2.73456 D23 -1.43669 -0.00022 -0.00317 -0.00141 -0.00458 -1.44127 D24 0.66558 -0.00023 -0.00303 -0.00171 -0.00474 0.66084 D25 -3.13382 -0.00000 0.00006 -0.00016 -0.00010 -3.13392 D26 0.00096 -0.00001 0.00006 -0.00024 -0.00018 0.00078 D27 -3.13620 -0.00000 -0.00033 0.00010 -0.00023 -3.13643 D28 -1.01512 -0.00000 -0.00035 0.00015 -0.00020 -1.01533 D29 1.02621 0.00000 -0.00035 0.00019 -0.00016 1.02605 D30 -3.14149 0.00000 -0.00006 0.00011 0.00006 -3.14144 D31 -1.05243 0.00000 -0.00007 0.00014 0.00007 -1.05236 D32 1.05277 0.00000 -0.00005 0.00010 0.00005 1.05282 D33 1.05392 -0.00000 -0.00004 -0.00002 -0.00007 1.05385 D34 -3.14020 -0.00000 -0.00005 0.00000 -0.00005 -3.14025 D35 -1.03500 -0.00000 -0.00004 -0.00003 -0.00007 -1.03507 D36 -1.05381 0.00000 -0.00004 0.00008 0.00003 -1.05378 D37 1.03525 0.00000 -0.00005 0.00010 0.00005 1.03530 D38 3.14045 0.00000 -0.00004 0.00007 0.00003 3.14048 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008402 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-4.061490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180165 -0.075747 0.126297 2 6 0 0.442674 0.669837 1.068228 3 7 0 1.013257 0.242901 2.224870 4 6 0 2.058353 1.052618 2.832803 5 1 0 3.054564 0.785698 2.456379 6 1 0 1.879340 2.104774 2.613798 7 1 0 2.051492 0.918462 3.916236 8 6 0 -0.784612 0.593940 -1.018396 9 8 0 -0.804158 1.791017 -1.231638 10 8 0 -1.345258 -0.308816 -1.870118 11 6 0 -1.967484 0.239675 -3.049079 12 6 0 -2.530203 -0.914438 -3.851447 13 1 0 -3.011390 -0.535597 -4.756248 14 1 0 -1.740457 -1.607405 -4.148023 15 1 0 -3.273701 -1.467252 -3.273994 16 1 0 -2.746135 0.941397 -2.743684 17 1 0 -1.220944 0.802034 -3.613451 18 1 0 -0.256042 -1.152026 0.175525 19 6 0 1.048240 -1.176862 2.525639 20 1 0 0.056178 -1.609402 2.392466 21 1 0 1.753434 -1.719586 1.881793 22 1 0 1.347926 -1.315771 3.564391 23 1 0 0.499835 1.740549 0.900962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353166 0.000000 3 N 2.435118 1.358551 0.000000 4 C 3.689084 2.422945 1.455146 0.000000 5 H 4.078583 2.960128 2.124891 1.097897 0.000000 6 H 3.896651 2.551830 2.089960 1.089514 1.773666 7 H 4.509144 3.280436 2.096433 1.091729 1.776222 8 C 1.457450 2.421981 3.724827 4.808801 5.181708 9 O 2.391268 2.846229 4.200846 5.025821 5.431562 10 O 2.323238 3.576079 4.757721 5.962846 6.266974 11 C 3.657460 4.790211 6.058000 7.173895 7.471892 12 C 4.695587 5.962477 7.128616 8.342862 8.594694 13 H 5.662733 6.878092 8.095669 9.263823 9.516491 14 H 4.801073 6.095996 7.184730 8.380848 8.505134 15 H 4.802940 6.101925 7.179146 8.489612 8.829491 16 H 3.981906 4.977240 6.269566 7.361568 7.791855 17 H 3.979879 4.970233 6.276167 7.236764 7.424491 18 H 1.080073 2.145765 2.785095 4.156682 4.462867 19 C 2.911748 2.429209 1.451694 2.466832 2.807450 20 H 2.746539 2.664192 2.091678 3.359903 3.838087 21 H 3.085900 2.844173 2.125305 2.946610 2.880892 22 H 3.961466 3.315562 2.082253 2.578603 2.925146 23 H 2.088405 1.085204 2.063803 2.575701 3.139698 6 7 8 9 10 6 H 0.000000 7 H 1.770117 0.000000 8 C 4.751009 5.700824 0.000000 9 O 4.699679 5.951192 1.216079 0.000000 10 O 6.027350 6.820997 1.361882 2.260474 0.000000 11 C 7.095409 8.070225 2.376629 2.657646 1.441512 12 C 8.388033 9.202627 3.653556 4.142719 2.386742 13 H 9.230838 10.146873 4.495101 4.765279 3.340236 14 H 8.520882 9.262352 3.943872 4.575066 2.651673 15 H 8.601122 9.260061 3.941041 4.570141 2.651743 16 H 7.172941 8.208062 2.635321 2.603731 2.070895 17 H 7.077253 8.210881 2.639696 2.612437 2.070906 18 H 4.594755 4.858451 2.180191 3.307876 2.466181 19 C 3.386389 2.707519 4.365235 5.133889 5.079864 20 H 4.143429 3.562758 4.146761 5.043527 4.671742 21 H 3.895819 3.344711 4.495016 5.344068 5.066458 22 H 3.589729 2.368670 5.403393 6.106185 6.148259 23 H 2.229238 3.489318 2.578459 2.500185 3.909366 11 12 13 14 15 11 C 0.000000 12 C 1.514075 0.000000 13 H 2.145976 1.092578 0.000000 14 H 2.161231 1.091723 1.770305 0.000000 15 H 2.161109 1.091716 1.770273 1.770425 0.000000 16 H 1.091777 2.172070 2.510435 3.078952 2.522131 17 H 1.091827 2.171884 2.510167 2.522114 3.078751 18 H 3.906909 4.630849 5.682809 4.593901 4.593998 19 C 6.494510 7.317196 8.361681 7.245687 7.238733 20 H 6.093005 6.794027 7.852844 6.782766 6.573970 21 H 6.480542 7.201934 8.256450 6.969831 7.205408 22 H 7.559719 8.378282 9.425781 8.312912 8.255053 23 H 4.893170 6.230207 7.036587 6.459098 6.477640 16 17 18 19 20 16 H 0.000000 17 H 1.761285 0.000000 18 H 4.370900 4.371009 0.000000 19 C 6.830086 6.837664 2.687900 0.000000 20 H 6.382756 6.596749 2.285061 1.090419 0.000000 21 H 6.980114 6.738189 2.696566 1.098356 1.775839 22 H 7.851621 7.912370 3.752858 1.090006 1.768683 23 H 4.945544 4.921566 3.076459 3.384023 3.693723 21 22 23 21 H 0.000000 22 H 1.777257 0.000000 23 H 3.808684 4.141763 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8668618 0.4837754 0.4366968 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2238595072 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000593 -0.000168 -0.000249 Rot= 1.000000 0.000106 0.000038 0.000160 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924974498 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001492551 0.000227580 0.000807483 2 6 0.001923382 -0.000017340 -0.000946693 3 7 0.000595117 -0.000958089 -0.000600930 4 6 -0.000986578 0.000691100 0.000714856 5 1 -0.000009455 0.000006435 0.000015051 6 1 -0.000010515 0.000009904 0.000004655 7 1 -0.000009063 -0.000001162 0.000009547 8 6 0.000023185 0.000105984 0.000037721 9 8 -0.000009450 -0.000061280 0.000002625 10 8 -0.000044506 -0.000021542 -0.000069401 11 6 0.000040453 -0.000017383 0.000038483 12 6 -0.000009579 -0.000003476 -0.000010434 13 1 0.000002124 0.000001269 0.000002693 14 1 0.000001550 0.000000411 0.000000920 15 1 -0.000001736 -0.000003339 -0.000000271 16 1 -0.000003290 0.000001070 -0.000000191 17 1 -0.000002248 0.000007490 -0.000009236 18 1 -0.000017650 0.000003084 0.000011931 19 6 0.000020656 0.000039503 -0.000018715 20 1 -0.000004654 -0.000000248 0.000008957 21 1 -0.000003398 -0.000007553 0.000004208 22 1 0.000000479 -0.000016212 -0.000000598 23 1 -0.000002272 0.000013794 -0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923382 RMS 0.000402078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579700 RMS 0.000239543 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 14 out of 31 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 1 2 3 4 5 DE= -4.58D-07 DEPred=-4.06D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.25D-02 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00234 0.00252 0.00325 0.00576 0.00623 Eigenvalues --- 0.01005 0.01874 0.02161 0.02552 0.02939 Eigenvalues --- 0.05432 0.05558 0.05680 0.05808 0.07028 Eigenvalues --- 0.07308 0.07463 0.07611 0.07828 0.11035 Eigenvalues --- 0.11774 0.13397 0.13623 0.13985 0.15420 Eigenvalues --- 0.16001 0.16027 0.16143 0.16274 0.16582 Eigenvalues --- 0.17057 0.18290 0.19872 0.20401 0.21722 Eigenvalues --- 0.22559 0.23429 0.25761 0.27051 0.28275 Eigenvalues --- 0.30504 0.32421 0.33609 0.33735 0.34223 Eigenvalues --- 0.34459 0.34549 0.34558 0.34624 0.34642 Eigenvalues --- 0.34810 0.35066 0.35180 0.35488 0.35960 Eigenvalues --- 0.36636 0.37767 0.39435 0.47470 0.51999 Eigenvalues --- 0.59580 0.922811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.44677624D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99641 0.16015 -0.23243 0.07587 Iteration 1 RMS(Cart)= 0.00082161 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55711 0.00000 0.00009 -0.00009 0.00000 2.55711 R2 2.75418 0.00001 0.00001 0.00002 0.00003 2.75421 R3 2.04104 -0.00000 -0.00002 0.00001 -0.00001 2.04103 R4 2.56729 0.00002 0.00004 -0.00003 0.00001 2.56730 R5 2.05074 0.00001 0.00001 0.00003 0.00003 2.05077 R6 2.74983 -0.00002 -0.00002 0.00004 0.00002 2.74985 R7 2.74330 -0.00002 -0.00004 -0.00000 -0.00004 2.74326 R8 2.07472 -0.00001 0.00003 -0.00008 -0.00006 2.07467 R9 2.05888 0.00001 0.00002 0.00001 0.00003 2.05891 R10 2.06307 0.00001 0.00007 -0.00004 0.00003 2.06310 R11 2.29806 -0.00006 -0.00001 -0.00007 -0.00009 2.29797 R12 2.57358 0.00006 0.00002 0.00014 0.00016 2.57375 R13 2.72406 -0.00004 -0.00004 -0.00011 -0.00015 2.72392 R14 2.86119 0.00001 0.00001 0.00003 0.00004 2.86123 R15 2.06316 0.00000 -0.00000 0.00002 0.00002 2.06318 R16 2.06325 0.00001 0.00001 0.00002 0.00002 2.06328 R17 2.06467 -0.00000 -0.00002 0.00001 -0.00001 2.06467 R18 2.06306 0.00000 0.00001 -0.00001 0.00000 2.06306 R19 2.06304 0.00000 0.00002 -0.00001 0.00001 2.06305 R20 2.06059 0.00000 0.00003 0.00001 0.00004 2.06064 R21 2.07559 -0.00000 -0.00001 0.00000 -0.00001 2.07558 R22 2.05981 0.00000 0.00004 -0.00006 -0.00002 2.05980 A1 2.07651 0.00001 0.00002 0.00001 0.00003 2.07654 A2 2.15276 -0.00001 0.00002 -0.00003 -0.00001 2.15275 A3 2.05391 -0.00001 -0.00004 0.00002 -0.00002 2.05389 A4 2.23040 0.00002 0.00012 -0.00005 0.00007 2.23047 A5 2.04945 -0.00002 0.00005 -0.00009 -0.00004 2.04941 A6 2.00332 -0.00001 -0.00017 0.00014 -0.00003 2.00329 A7 2.07426 -0.00010 -0.00053 0.00045 -0.00008 2.07418 A8 2.08732 -0.00010 0.00008 -0.00025 -0.00017 2.08715 A9 2.02678 0.00038 0.00023 -0.00019 0.00004 2.02682 A10 1.95321 0.00002 0.00034 -0.00021 0.00014 1.95335 A11 1.91281 -0.00001 -0.00017 0.00011 -0.00007 1.91275 A12 1.91954 -0.00001 0.00019 -0.00026 -0.00007 1.91947 A13 1.89120 0.00000 -0.00015 0.00020 0.00005 1.89125 A14 1.89239 -0.00000 -0.00011 0.00012 0.00001 1.89241 A15 1.89349 -0.00000 -0.00011 0.00005 -0.00006 1.89342 A16 2.21018 0.00002 -0.00007 0.00019 0.00011 2.21029 A17 1.93622 -0.00001 -0.00003 -0.00003 -0.00006 1.93616 A18 2.13677 -0.00001 0.00010 -0.00016 -0.00005 2.13671 A19 2.02302 0.00001 0.00003 -0.00003 -0.00001 2.02301 A20 1.87948 0.00000 -0.00006 0.00010 0.00004 1.87952 A21 1.90036 -0.00000 -0.00004 0.00005 0.00001 1.90037 A22 1.90033 0.00001 0.00001 0.00010 0.00011 1.90044 A23 1.95314 -0.00000 0.00002 -0.00009 -0.00008 1.95307 A24 1.95283 -0.00000 0.00005 -0.00009 -0.00003 1.95279 A25 1.87674 -0.00000 0.00001 -0.00006 -0.00004 1.87670 A26 1.91584 -0.00000 -0.00006 0.00005 -0.00001 1.91583 A27 1.93793 -0.00000 0.00002 -0.00004 -0.00002 1.93792 A28 1.93777 0.00000 0.00005 -0.00003 0.00002 1.93779 A29 1.88990 0.00000 0.00000 0.00001 0.00001 1.88991 A30 1.88986 -0.00000 -0.00000 0.00001 0.00001 1.88987 A31 1.89118 -0.00000 -0.00000 -0.00000 -0.00001 1.89117 A32 1.91848 -0.00000 -0.00031 0.00032 0.00001 1.91849 A33 1.95765 0.00001 0.00017 -0.00014 0.00003 1.95768 A34 1.90573 0.00002 0.00021 -0.00008 0.00013 1.90585 A35 1.89287 -0.00000 -0.00000 -0.00004 -0.00004 1.89283 A36 1.89228 -0.00001 -0.00007 0.00000 -0.00007 1.89221 A37 1.89561 -0.00001 -0.00000 -0.00006 -0.00007 1.89555 D1 3.09001 -0.00044 -0.00006 0.00002 -0.00005 3.08997 D2 -0.04588 0.00044 -0.00005 0.00009 0.00004 -0.04584 D3 -0.05108 -0.00043 0.00017 0.00026 0.00043 -0.05065 D4 3.09621 0.00045 0.00018 0.00034 0.00052 3.09672 D5 -0.00943 -0.00000 -0.00009 -0.00060 -0.00069 -0.01012 D6 3.12491 -0.00000 -0.00019 -0.00054 -0.00074 3.12417 D7 3.13169 -0.00001 -0.00031 -0.00083 -0.00114 3.13055 D8 -0.01715 -0.00001 -0.00042 -0.00078 -0.00119 -0.01834 D9 2.72272 0.00158 -0.00000 0.00000 -0.00000 2.72271 D10 0.05241 0.00104 0.00043 0.00003 0.00046 0.05287 D11 -0.42445 0.00072 -0.00001 -0.00007 -0.00008 -0.42453 D12 -3.09476 0.00018 0.00043 -0.00005 0.00038 -3.09438 D13 -1.55302 -0.00020 -0.00053 0.00057 0.00005 -1.55297 D14 0.54546 -0.00019 -0.00061 0.00076 0.00015 0.54561 D15 2.62562 -0.00021 -0.00074 0.00073 -0.00001 2.62561 D16 1.13328 0.00020 -0.00097 0.00052 -0.00045 1.13283 D17 -3.05142 0.00021 -0.00106 0.00071 -0.00035 -3.05177 D18 -0.97126 0.00019 -0.00119 0.00068 -0.00051 -0.97177 D19 -0.86592 0.00020 -0.00145 -0.00036 -0.00181 -0.86773 D20 1.24144 0.00020 -0.00155 -0.00028 -0.00183 1.23961 D21 -2.93964 0.00020 -0.00130 -0.00051 -0.00181 -2.94145 D22 2.73456 -0.00021 -0.00082 -0.00051 -0.00133 2.73323 D23 -1.44127 -0.00021 -0.00092 -0.00043 -0.00135 -1.44262 D24 0.66084 -0.00020 -0.00068 -0.00065 -0.00133 0.65951 D25 -3.13392 0.00000 0.00010 -0.00002 0.00008 -3.13385 D26 0.00078 0.00000 -0.00000 0.00003 0.00003 0.00081 D27 -3.13643 0.00000 -0.00011 0.00000 -0.00010 -3.13654 D28 -1.01533 -0.00000 -0.00014 -0.00002 -0.00017 -1.01549 D29 1.02605 -0.00000 -0.00014 -0.00001 -0.00015 1.02590 D30 -3.14144 -0.00000 -0.00001 -0.00007 -0.00008 -3.14152 D31 -1.05236 -0.00000 -0.00004 -0.00004 -0.00008 -1.05244 D32 1.05282 -0.00000 0.00000 -0.00009 -0.00009 1.05273 D33 1.05385 -0.00000 0.00006 -0.00013 -0.00007 1.05378 D34 -3.14025 -0.00000 0.00003 -0.00010 -0.00007 -3.14032 D35 -1.03507 -0.00000 0.00007 -0.00016 -0.00008 -1.03515 D36 -1.05378 0.00000 -0.00000 0.00007 0.00006 -1.05372 D37 1.03530 0.00000 -0.00003 0.00009 0.00006 1.03536 D38 3.14048 0.00000 0.00001 0.00004 0.00005 3.14053 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003226 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-6.666992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180681 -0.075615 0.126658 2 6 0 0.442587 0.669871 1.068385 3 7 0 1.013189 0.242982 2.225040 4 6 0 2.058668 1.052534 2.832559 5 1 0 3.054750 0.785333 2.456084 6 1 0 1.879807 2.104697 2.613388 7 1 0 2.051899 0.918636 3.916039 8 6 0 -0.785091 0.594103 -1.018054 9 8 0 -0.804901 1.791136 -1.231260 10 8 0 -1.345396 -0.308776 -1.870008 11 6 0 -1.967444 0.239635 -3.049005 12 6 0 -2.529646 -0.914534 -3.851697 13 1 0 -3.010764 -0.535674 -4.756522 14 1 0 -1.739607 -1.607188 -4.148229 15 1 0 -3.273082 -1.467706 -3.274499 16 1 0 -2.746433 0.941056 -2.743739 17 1 0 -1.221011 0.802350 -3.613187 18 1 0 -0.257308 -1.151817 0.176274 19 6 0 1.048100 -1.176799 2.525634 20 1 0 0.055606 -1.608928 2.394173 21 1 0 1.751903 -1.719800 1.880510 22 1 0 1.349542 -1.316050 3.563824 23 1 0 0.500059 1.740555 0.900937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353167 0.000000 3 N 2.435166 1.358556 0.000000 4 C 3.689079 2.422904 1.455157 0.000000 5 H 4.078661 2.960142 2.124971 1.097866 0.000000 6 H 3.896562 2.551738 2.089934 1.089529 1.773684 7 H 4.509141 3.280382 2.096403 1.091743 1.776218 8 C 1.457463 2.422015 3.724883 4.808778 5.181755 9 O 2.391308 2.846371 4.200981 5.025951 5.431856 10 O 2.323274 3.576141 4.757812 5.962797 6.266852 11 C 3.657423 4.790224 6.058031 7.173784 7.471695 12 C 4.695608 5.962525 7.128692 8.342737 8.594366 13 H 5.662727 6.878118 8.095722 9.263676 9.516155 14 H 4.801107 6.095902 7.184676 8.380478 8.504527 15 H 4.802992 6.102136 7.179380 8.489718 8.829339 16 H 3.981945 4.977517 6.269835 7.361829 7.792057 17 H 3.979893 4.970132 6.276100 7.236472 7.424182 18 H 1.080067 2.145754 2.785152 4.156773 4.463162 19 C 2.911631 2.429077 1.451673 2.466856 2.807391 20 H 2.747454 2.664657 2.091684 3.359735 3.838123 21 H 3.084513 2.843305 2.125303 2.947260 2.881734 22 H 3.961612 3.315670 2.082319 2.578332 2.924146 23 H 2.088393 1.085221 2.063801 2.575616 3.139647 6 7 8 9 10 6 H 0.000000 7 H 1.770101 0.000000 8 C 4.750889 5.700799 0.000000 9 O 4.699713 5.951239 1.216034 0.000000 10 O 6.027240 6.821033 1.361968 2.260479 0.000000 11 C 7.095244 8.070192 2.376629 2.657603 1.441434 12 C 8.387869 9.202651 3.653627 4.142714 2.386730 13 H 9.230646 10.146866 4.495126 4.765223 3.340194 14 H 8.520429 9.262166 3.943955 4.575040 2.651710 15 H 8.601252 9.260339 3.941154 4.570206 2.651732 16 H 7.173212 8.208358 2.635380 2.603800 2.070843 17 H 7.076822 8.210646 2.639717 2.612359 2.070928 18 H 4.594744 4.858504 2.180186 3.307867 2.466155 19 C 3.386393 2.707709 4.365136 5.133859 5.079760 20 H 4.143281 3.562280 4.147700 5.044272 4.672948 21 H 3.896184 3.345852 4.493568 5.342942 5.064645 22 H 3.589710 2.368793 5.403605 6.106477 6.148481 23 H 2.229079 3.489211 2.578466 2.500349 3.909424 11 12 13 14 15 11 C 0.000000 12 C 1.514097 0.000000 13 H 2.145981 1.092574 0.000000 14 H 2.161240 1.091724 1.770311 0.000000 15 H 2.161146 1.091721 1.770279 1.770425 0.000000 16 H 1.091789 2.172045 2.510358 3.078934 2.522141 17 H 1.091838 2.171889 2.510127 2.522119 3.078775 18 H 3.906805 4.630807 5.682748 4.594115 4.593747 19 C 6.494335 7.317062 8.361532 7.245481 7.238700 20 H 6.094104 6.795337 7.854103 6.784233 6.575253 21 H 6.478660 7.199882 8.254413 6.967712 7.203342 22 H 7.559898 8.378500 9.425996 8.312843 8.255562 23 H 4.893197 6.230260 7.036614 6.458914 6.477946 16 17 18 19 20 16 H 0.000000 17 H 1.761276 0.000000 18 H 4.370622 4.371213 0.000000 19 C 6.830087 6.837472 2.687789 0.000000 20 H 6.383728 6.597908 2.286032 1.090441 0.000000 21 H 6.978457 6.736480 2.695172 1.098351 1.775828 22 H 7.852190 7.912322 3.752923 1.089998 1.768652 23 H 4.945965 4.921344 3.076452 3.383924 3.694094 21 22 23 21 H 0.000000 22 H 1.777204 0.000000 23 H 3.807983 4.141910 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8665451 0.4837779 0.4367040 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2236323249 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000159 0.000092 0.000136 Rot= 1.000000 -0.000031 -0.000003 -0.000054 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) = -479.924974566 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001507670 0.000230767 0.000826171 2 6 0.001903718 0.000019092 -0.000952341 3 7 0.000617866 -0.000960311 -0.000625343 4 6 -0.001014816 0.000712241 0.000747849 5 1 0.000000038 -0.000001842 0.000001106 6 1 -0.000002810 0.000000770 0.000005386 7 1 -0.000002814 -0.000000037 0.000001118 8 6 0.000008670 0.000029792 0.000009959 9 8 0.000002885 -0.000016938 0.000004185 10 8 -0.000012087 -0.000009464 -0.000018181 11 6 0.000006788 -0.000004061 0.000010782 12 6 -0.000002041 -0.000001677 -0.000003698 13 1 0.000001331 0.000000711 0.000000272 14 1 0.000000387 0.000000042 -0.000000202 15 1 0.000000257 0.000000059 -0.000000610 16 1 -0.000000215 0.000000909 -0.000001724 17 1 -0.000000174 0.000001217 -0.000001666 18 1 -0.000000876 -0.000003748 0.000001873 19 6 0.000003630 0.000004405 -0.000007557 20 1 0.000000941 0.000000559 0.000003331 21 1 0.000000575 -0.000002877 -0.000000339 22 1 -0.000003398 -0.000002736 0.000002762 23 1 -0.000000183 0.000003127 -0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903718 RMS 0.000405294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577920 RMS 0.000238988 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 14 out of 31 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 1 2 3 4 5 6 DE= -6.75D-08 DEPred=-6.67D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.56D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00246 0.00252 0.00308 0.00578 0.00716 Eigenvalues --- 0.00954 0.01823 0.02166 0.02565 0.02936 Eigenvalues --- 0.05436 0.05539 0.05680 0.05808 0.06984 Eigenvalues --- 0.07329 0.07474 0.07604 0.07762 0.11008 Eigenvalues --- 0.11813 0.13498 0.13630 0.14013 0.15255 Eigenvalues --- 0.16000 0.16027 0.16164 0.16269 0.16983 Eigenvalues --- 0.17097 0.18263 0.19901 0.20365 0.21760 Eigenvalues --- 0.22500 0.23253 0.25949 0.27121 0.28322 Eigenvalues --- 0.30307 0.32432 0.33245 0.33667 0.34197 Eigenvalues --- 0.34452 0.34548 0.34552 0.34623 0.34642 Eigenvalues --- 0.34802 0.35055 0.35307 0.35429 0.36089 Eigenvalues --- 0.36424 0.37559 0.39315 0.47438 0.50822 Eigenvalues --- 0.59508 0.914591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.14220154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06524 0.03197 -0.14270 0.04397 0.00151 Iteration 1 RMS(Cart)= 0.00029969 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55711 -0.00001 -0.00001 -0.00001 -0.00002 2.55710 R2 2.75421 -0.00000 -0.00000 -0.00001 -0.00001 2.75420 R3 2.04103 0.00000 -0.00000 0.00001 0.00001 2.04104 R4 2.56730 0.00002 0.00004 0.00002 0.00006 2.56735 R5 2.05077 0.00000 0.00001 -0.00000 0.00001 2.05078 R6 2.74985 -0.00002 -0.00000 -0.00005 -0.00005 2.74980 R7 2.74326 -0.00000 -0.00003 0.00002 -0.00001 2.74325 R8 2.07467 0.00000 -0.00002 0.00002 -0.00000 2.07466 R9 2.05891 0.00000 0.00001 -0.00000 0.00001 2.05892 R10 2.06310 0.00000 0.00001 -0.00001 0.00000 2.06310 R11 2.29797 -0.00002 -0.00001 -0.00002 -0.00003 2.29794 R12 2.57375 0.00002 0.00002 0.00004 0.00006 2.57380 R13 2.72392 -0.00001 -0.00002 -0.00002 -0.00004 2.72388 R14 2.86123 0.00000 0.00000 0.00001 0.00002 2.86125 R15 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R16 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R17 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R18 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R19 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R20 2.06064 -0.00000 0.00001 -0.00001 -0.00000 2.06063 R21 2.07558 0.00000 -0.00001 0.00002 0.00001 2.07559 R22 2.05980 0.00000 -0.00000 0.00001 0.00001 2.05980 A1 2.07654 0.00001 0.00002 0.00001 0.00003 2.07657 A2 2.15275 -0.00000 -0.00004 0.00001 -0.00004 2.15271 A3 2.05389 -0.00000 0.00002 -0.00002 0.00001 2.05390 A4 2.23047 -0.00001 0.00004 -0.00006 -0.00002 2.23045 A5 2.04941 -0.00000 -0.00003 0.00005 0.00001 2.04942 A6 2.00329 0.00001 -0.00001 0.00002 0.00001 2.00330 A7 2.07418 -0.00009 0.00000 -0.00004 -0.00004 2.07414 A8 2.08715 -0.00010 -0.00008 0.00003 -0.00005 2.08711 A9 2.02682 0.00038 -0.00003 0.00001 -0.00001 2.02681 A10 1.95335 0.00000 0.00009 -0.00005 0.00004 1.95339 A11 1.91275 0.00000 -0.00005 0.00006 0.00001 1.91276 A12 1.91947 -0.00000 -0.00001 -0.00003 -0.00005 1.91942 A13 1.89125 0.00000 0.00001 0.00003 0.00004 1.89129 A14 1.89241 0.00000 -0.00001 0.00001 0.00000 1.89241 A15 1.89342 -0.00000 -0.00004 -0.00001 -0.00005 1.89337 A16 2.21029 -0.00000 0.00002 -0.00002 0.00000 2.21029 A17 1.93616 -0.00000 -0.00000 -0.00003 -0.00003 1.93613 A18 2.13671 0.00000 -0.00002 0.00005 0.00002 2.13674 A19 2.02301 0.00001 -0.00002 0.00005 0.00002 2.02304 A20 1.87952 0.00000 0.00000 0.00000 0.00001 1.87953 A21 1.90037 0.00000 0.00001 0.00001 0.00001 1.90039 A22 1.90044 0.00000 0.00001 0.00001 0.00002 1.90046 A23 1.95307 -0.00000 -0.00001 -0.00001 -0.00002 1.95305 A24 1.95279 -0.00000 -0.00001 -0.00000 -0.00001 1.95278 A25 1.87670 -0.00000 -0.00000 -0.00001 -0.00001 1.87668 A26 1.91583 -0.00000 -0.00000 -0.00001 -0.00001 1.91582 A27 1.93792 0.00000 -0.00000 0.00000 0.00000 1.93792 A28 1.93779 0.00000 -0.00000 0.00001 0.00001 1.93779 A29 1.88991 0.00000 0.00000 -0.00000 0.00000 1.88992 A30 1.88987 0.00000 0.00000 -0.00000 0.00000 1.88987 A31 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A32 1.91849 -0.00000 0.00002 -0.00002 0.00000 1.91849 A33 1.95768 0.00000 -0.00000 0.00004 0.00003 1.95772 A34 1.90585 0.00000 0.00003 -0.00001 0.00002 1.90587 A35 1.89283 -0.00000 -0.00001 0.00001 0.00000 1.89283 A36 1.89221 -0.00000 -0.00001 -0.00004 -0.00005 1.89216 A37 1.89555 -0.00000 -0.00003 0.00003 -0.00000 1.89554 D1 3.08997 -0.00044 -0.00013 0.00011 -0.00001 3.08996 D2 -0.04584 0.00044 -0.00005 0.00004 -0.00000 -0.04585 D3 -0.05065 -0.00044 0.00006 0.00005 0.00011 -0.05054 D4 3.09672 0.00044 0.00013 -0.00002 0.00012 3.09684 D5 -0.01012 0.00000 0.00031 -0.00003 0.00028 -0.00984 D6 3.12417 0.00000 0.00029 -0.00001 0.00028 3.12445 D7 3.13055 0.00000 0.00014 0.00003 0.00017 3.13072 D8 -0.01834 0.00000 0.00012 0.00005 0.00017 -0.01817 D9 2.72271 0.00158 -0.00000 0.00000 0.00000 2.72271 D10 0.05287 0.00104 0.00025 -0.00001 0.00024 0.05310 D11 -0.42453 0.00072 -0.00008 0.00007 -0.00001 -0.42454 D12 -3.09438 0.00018 0.00017 0.00006 0.00023 -3.09415 D13 -1.55297 -0.00020 0.00043 -0.00002 0.00041 -1.55257 D14 0.54561 -0.00020 0.00047 0.00002 0.00049 0.54610 D15 2.62561 -0.00020 0.00038 0.00003 0.00041 2.62602 D16 1.13283 0.00020 0.00017 -0.00000 0.00017 1.13300 D17 -3.05177 0.00020 0.00021 0.00004 0.00025 -3.05152 D18 -0.97177 0.00020 0.00013 0.00004 0.00017 -0.97160 D19 -0.86773 0.00020 -0.00023 -0.00004 -0.00026 -0.86799 D20 1.23961 0.00020 -0.00022 -0.00002 -0.00024 1.23937 D21 -2.94145 0.00021 -0.00024 0.00003 -0.00021 -2.94166 D22 2.73323 -0.00021 0.00001 -0.00004 -0.00003 2.73320 D23 -1.44262 -0.00020 0.00002 -0.00002 -0.00000 -1.44262 D24 0.65951 -0.00020 -0.00000 0.00003 0.00003 0.65953 D25 -3.13385 -0.00000 -0.00001 -0.00001 -0.00002 -3.13386 D26 0.00081 -0.00000 -0.00003 0.00001 -0.00002 0.00079 D27 -3.13654 0.00000 0.00003 0.00001 0.00003 -3.13650 D28 -1.01549 -0.00000 0.00003 0.00000 0.00003 -1.01546 D29 1.02590 0.00000 0.00003 -0.00000 0.00003 1.02593 D30 -3.14152 -0.00000 0.00001 0.00000 0.00002 -3.14150 D31 -1.05244 -0.00000 0.00001 0.00000 0.00001 -1.05243 D32 1.05273 -0.00000 0.00001 0.00000 0.00001 1.05274 D33 1.05378 -0.00000 0.00000 -0.00000 0.00000 1.05379 D34 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D35 -1.03515 -0.00000 0.00000 -0.00000 -0.00000 -1.03515 D36 -1.05372 0.00000 0.00002 0.00002 0.00004 -1.05368 D37 1.03536 0.00000 0.00002 0.00002 0.00004 1.03540 D38 3.14053 0.00000 0.00001 0.00002 0.00004 3.14057 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-6.411081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3532 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4575 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3586 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4552 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4517 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0895 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(8,9) 1.216 -DE/DX = 0.0 ! ! R12 R(8,10) 1.362 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0904 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0984 -DE/DX = 0.0 ! ! R22 R(19,22) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.9772 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.3434 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.6794 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7965 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.4226 -DE/DX = 0.0 ! ! A6 A(3,2,23) 114.7801 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.842 -DE/DX = -0.0001 ! ! A8 A(2,3,19) 119.585 -DE/DX = -0.0001 ! ! A9 A(4,3,19) 116.1284 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 111.9186 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.5923 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.9773 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3606 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.4269 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4853 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6404 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9337 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.4245 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9102 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6886 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8833 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8871 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9025 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8867 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5267 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7688 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0345 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0271 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.284 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2813 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3562 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.9213 -DE/DX = 0.0 ! ! A33 A(3,19,21) 112.1669 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.1973 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.4512 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.4159 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.6068 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.0421 -DE/DX = -0.0004 ! ! D2 D(8,1,2,23) -2.6267 -DE/DX = 0.0004 ! ! D3 D(18,1,2,3) -2.902 -DE/DX = -0.0004 ! ! D4 D(18,1,2,23) 177.4292 -DE/DX = 0.0004 ! ! D5 D(2,1,8,9) -0.5799 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.002 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.3674 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -1.0507 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 156.0001 -DE/DX = 0.0016 ! ! D10 D(1,2,3,19) 3.029 -DE/DX = 0.001 ! ! D11 D(23,2,3,4) -24.3237 -DE/DX = 0.0007 ! ! D12 D(23,2,3,19) -177.2948 -DE/DX = 0.0002 ! ! D13 D(2,3,4,5) -88.9788 -DE/DX = -0.0002 ! ! D14 D(2,3,4,6) 31.2613 -DE/DX = -0.0002 ! ! D15 D(2,3,4,7) 150.4365 -DE/DX = -0.0002 ! ! D16 D(19,3,4,5) 64.9062 -DE/DX = 0.0002 ! ! D17 D(19,3,4,6) -174.8536 -DE/DX = 0.0002 ! ! D18 D(19,3,4,7) -55.6784 -DE/DX = 0.0002 ! ! D19 D(2,3,19,20) -49.717 -DE/DX = 0.0002 ! ! D20 D(2,3,19,21) 71.0244 -DE/DX = 0.0002 ! ! D21 D(2,3,19,22) -168.5326 -DE/DX = 0.0002 ! ! D22 D(4,3,19,20) 156.6026 -DE/DX = -0.0002 ! ! D23 D(4,3,19,21) -82.6561 -DE/DX = -0.0002 ! ! D24 D(4,3,19,22) 37.7869 -DE/DX = -0.0002 ! ! D25 D(1,8,10,11) -179.5561 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.0464 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.7102 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.1834 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.7797 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9957 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3004 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.317 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3774 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9273 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3099 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3734 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3219 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04353192 RMS(Int)= 0.01581853 Iteration 2 RMS(Cart)= 0.00248856 RMS(Int)= 0.01579166 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.01579166 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.01579166 Iteration 1 RMS(Cart)= 0.02518512 RMS(Int)= 0.00873081 Iteration 2 RMS(Cart)= 0.01394543 RMS(Int)= 0.00975261 Iteration 3 RMS(Cart)= 0.00772857 RMS(Int)= 0.01103379 Iteration 4 RMS(Cart)= 0.00428543 RMS(Int)= 0.01189380 Iteration 5 RMS(Cart)= 0.00237681 RMS(Int)= 0.01240638 Iteration 6 RMS(Cart)= 0.00131839 RMS(Int)= 0.01270017 Iteration 7 RMS(Cart)= 0.00073134 RMS(Int)= 0.01286584 Iteration 8 RMS(Cart)= 0.00040570 RMS(Int)= 0.01295853 Iteration 9 RMS(Cart)= 0.00022506 RMS(Int)= 0.01301018 Iteration 10 RMS(Cart)= 0.00012485 RMS(Int)= 0.01303891 Iteration 11 RMS(Cart)= 0.00006926 RMS(Int)= 0.01305487 Iteration 12 RMS(Cart)= 0.00003842 RMS(Int)= 0.01306373 Iteration 13 RMS(Cart)= 0.00002132 RMS(Int)= 0.01306865 Iteration 14 RMS(Cart)= 0.00001183 RMS(Int)= 0.01307138 Iteration 15 RMS(Cart)= 0.00000656 RMS(Int)= 0.01307289 Iteration 16 RMS(Cart)= 0.00000364 RMS(Int)= 0.01307373 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.01307420 Iteration 18 RMS(Cart)= 0.00000112 RMS(Int)= 0.01307446 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.01307460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136287 -0.096980 0.099722 2 6 0 0.545829 0.635234 1.010776 3 7 0 1.057739 0.216436 2.197661 4 6 0 1.980256 1.098979 2.897683 5 1 0 3.024152 0.911322 2.611592 6 1 0 1.741434 2.136333 2.664667 7 1 0 1.886954 0.956755 3.976405 8 6 0 -0.722473 0.577161 -1.051859 9 8 0 -0.677571 1.767693 -1.296347 10 8 0 -1.349372 -0.313539 -1.869900 11 6 0 -1.960789 0.239588 -3.052232 12 6 0 -2.603094 -0.900570 -3.814285 13 1 0 -3.078442 -0.517777 -4.720503 14 1 0 -1.859566 -1.645185 -4.105840 15 1 0 -3.366327 -1.395018 -3.209924 16 1 0 -2.692636 0.992531 -2.752379 17 1 0 -1.193805 0.743733 -3.643918 18 1 0 -0.273430 -1.165557 0.179067 19 6 0 1.099116 -1.206932 2.479948 20 1 0 0.131149 -1.658153 2.257902 21 1 0 1.867714 -1.724339 1.889505 22 1 0 1.314132 -1.356277 3.538374 23 1 0 0.610064 1.704565 0.837192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353307 0.000000 3 N 2.434189 1.358727 0.000000 4 C 3.706570 2.415173 1.456005 0.000000 5 H 4.161075 2.963263 2.126261 1.098536 0.000000 6 H 3.884903 2.533402 2.090823 1.089696 1.774496 7 H 4.498059 3.270618 2.097522 1.092050 1.777076 8 C 1.457470 2.422070 3.722722 4.814138 5.250690 9 O 2.391443 2.846399 4.198308 5.010101 5.450515 10 O 2.323335 3.576346 4.756061 5.984270 6.380578 11 C 3.657445 4.790376 6.055859 7.188316 7.574944 12 C 4.695779 5.962854 7.126913 8.369935 8.731595 13 H 5.662854 6.878396 8.093705 9.286608 9.645912 14 H 4.801393 6.096392 7.190996 8.445354 8.689668 15 H 4.803313 6.102557 7.170155 8.491693 8.946926 16 H 3.982014 4.977615 6.258637 7.332835 7.839672 17 H 3.979947 4.970339 6.282638 7.279657 7.546566 18 H 1.080259 2.146106 2.785074 4.195009 4.593981 19 C 2.902359 2.420365 1.451679 2.503624 2.865327 20 H 2.677037 2.643276 2.091957 3.380872 3.885457 21 H 3.141280 2.843788 2.125470 3.000035 2.967401 22 H 3.938765 3.308346 2.082468 2.623449 2.987490 23 H 2.084819 1.085231 2.065386 2.547505 3.099283 6 7 8 9 10 6 H 0.000000 7 H 1.770095 0.000000 8 C 4.723814 5.677731 0.000000 9 O 4.655868 5.919148 1.216206 0.000000 10 O 6.009764 6.801965 1.362182 2.260931 0.000000 11 C 7.070151 8.044948 2.376736 2.657986 1.441419 12 C 8.371053 9.181777 3.653960 4.143342 2.386851 13 H 9.209574 10.122530 4.495379 4.765753 3.340259 14 H 8.550254 9.280580 3.944439 4.575817 2.651981 15 H 8.548128 9.207123 3.941662 4.570988 2.652050 16 H 7.093212 8.139438 2.635497 2.604111 2.070977 17 H 7.095999 8.222273 2.639824 2.612677 2.071030 18 H 4.597865 4.857081 2.180340 3.308191 2.466141 19 C 3.409416 2.746199 4.356011 5.124979 5.070939 20 H 4.142053 3.588014 4.084093 5.002313 4.586795 21 H 3.939748 3.397614 4.545062 5.368651 5.145205 22 H 3.625504 2.422831 5.381095 6.091026 6.118087 23 H 2.192279 3.470493 2.572005 2.492785 3.903907 11 12 13 14 15 11 C 0.000000 12 C 1.514345 0.000000 13 H 2.146131 1.092574 0.000000 14 H 2.161644 1.091920 1.770457 0.000000 15 H 2.161560 1.091905 1.770390 1.770756 0.000000 16 H 1.091987 2.172439 2.510655 3.079514 2.522617 17 H 1.092025 2.172292 2.510438 2.522606 3.079360 18 H 3.906777 4.630811 5.682737 4.594159 4.593901 19 C 6.485403 7.308733 8.353049 7.233150 7.235344 20 H 6.014579 6.702348 7.765312 6.667857 6.496053 21 H 6.552497 7.293829 8.343408 7.059960 7.314904 22 H 7.530470 8.343496 9.391850 8.281898 8.212657 23 H 4.887031 6.224737 7.030780 6.461692 6.465157 16 17 18 19 20 16 H 0.000000 17 H 1.761600 0.000000 18 H 4.370730 4.371235 0.000000 19 C 6.825853 6.823805 2.679486 0.000000 20 H 6.332678 6.508152 2.174371 1.090809 0.000000 21 H 7.051614 6.788450 2.796844 1.098670 1.776444 22 H 7.819505 7.892091 3.720440 1.090322 1.769234 23 H 4.929487 4.925189 3.074295 3.378554 3.681800 21 22 23 21 H 0.000000 22 H 1.777833 0.000000 23 H 3.800846 4.142565 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8828888 0.4841483 0.4356780 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1106684495 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.25D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.037006 -0.018493 -0.020748 Rot= 0.999965 0.003973 -0.000517 0.007291 Ang= 0.95 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) = -479.924506282 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451477 -0.000757739 -0.002315577 2 6 -0.008739681 0.001657120 0.004777121 3 7 0.000529971 0.002473412 -0.007226760 4 6 0.001775036 -0.004222614 0.001360509 5 1 -0.000221131 0.000280716 0.000699828 6 1 -0.000327614 -0.000751004 -0.000004203 7 1 0.000047869 -0.000070716 -0.000085653 8 6 0.001587090 -0.000527076 0.000025568 9 8 -0.000277840 0.000149137 -0.000056519 10 8 -0.000281034 0.000107129 -0.000077032 11 6 -0.000124440 0.000021517 0.000139172 12 6 0.000033019 -0.000008212 0.000056184 13 1 -0.000000644 -0.000006372 -0.000011753 14 1 -0.000079759 0.000086931 0.000046155 15 1 0.000091248 0.000055930 -0.000050912 16 1 0.000053969 -0.000077416 -0.000096276 17 1 -0.000077506 -0.000062084 0.000062626 18 1 0.000258448 0.000301790 -0.000703848 19 6 0.002410041 0.001264163 0.003668706 20 1 0.000416323 0.000457735 0.000719597 21 1 -0.000510192 0.000350833 0.000116612 22 1 0.000065030 -0.000283960 -0.000001145 23 1 0.001920321 -0.000439218 -0.001042401 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739681 RMS 0.001800640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008553765 RMS 0.001287899 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00252 0.00307 0.00578 0.00716 Eigenvalues --- 0.00958 0.01824 0.02166 0.02564 0.02936 Eigenvalues --- 0.05437 0.05538 0.05679 0.05809 0.06985 Eigenvalues --- 0.07328 0.07475 0.07603 0.07764 0.11007 Eigenvalues --- 0.11820 0.13483 0.13628 0.13997 0.15204 Eigenvalues --- 0.15999 0.16027 0.16169 0.16275 0.16960 Eigenvalues --- 0.17161 0.18279 0.19894 0.20400 0.21768 Eigenvalues --- 0.22523 0.23247 0.25973 0.27106 0.28322 Eigenvalues --- 0.30311 0.32440 0.33247 0.33679 0.34196 Eigenvalues --- 0.34452 0.34547 0.34552 0.34623 0.34642 Eigenvalues --- 0.34802 0.35053 0.35308 0.35427 0.36104 Eigenvalues --- 0.36445 0.37575 0.39359 0.47442 0.50830 Eigenvalues --- 0.59506 0.914591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19088345D-03 EMin= 2.45176053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02792443 RMS(Int)= 0.00077780 Iteration 2 RMS(Cart)= 0.00098914 RMS(Int)= 0.00033328 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00033328 Iteration 1 RMS(Cart)= 0.00023501 RMS(Int)= 0.00008212 Iteration 2 RMS(Cart)= 0.00013064 RMS(Int)= 0.00009170 Iteration 3 RMS(Cart)= 0.00007262 RMS(Int)= 0.00010380 Iteration 4 RMS(Cart)= 0.00004037 RMS(Int)= 0.00011196 Iteration 5 RMS(Cart)= 0.00002244 RMS(Int)= 0.00011684 Iteration 6 RMS(Cart)= 0.00001247 RMS(Int)= 0.00011964 Iteration 7 RMS(Cart)= 0.00000693 RMS(Int)= 0.00012122 Iteration 8 RMS(Cart)= 0.00000385 RMS(Int)= 0.00012211 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00012261 Iteration 10 RMS(Cart)= 0.00000119 RMS(Int)= 0.00012288 Iteration 11 RMS(Cart)= 0.00000066 RMS(Int)= 0.00012304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55738 0.00107 0.00000 0.00371 0.00371 2.56109 R2 2.75422 -0.00052 0.00000 -0.00368 -0.00368 2.75054 R3 2.04139 -0.00038 0.00000 -0.00061 -0.00061 2.04078 R4 2.56762 0.00107 0.00000 -0.00995 -0.00995 2.55767 R5 2.05079 -0.00015 0.00000 -0.00052 -0.00052 2.05027 R6 2.75145 -0.00113 0.00000 -0.00560 -0.00560 2.74585 R7 2.74328 -0.00081 0.00000 -0.00279 -0.00279 2.74049 R8 2.07593 -0.00044 0.00000 -0.00149 -0.00149 2.07444 R9 2.05923 -0.00064 0.00000 -0.00155 -0.00155 2.05768 R10 2.06368 -0.00008 0.00000 0.00039 0.00039 2.06406 R11 2.29830 0.00015 0.00000 0.00105 0.00105 2.29935 R12 2.57415 0.00006 0.00000 0.00118 0.00118 2.57533 R13 2.72389 -0.00007 0.00000 -0.00083 -0.00083 2.72306 R14 2.86170 -0.00013 0.00000 -0.00033 -0.00033 2.86136 R15 2.06356 -0.00012 0.00000 -0.00027 -0.00027 2.06328 R16 2.06363 -0.00012 0.00000 -0.00034 -0.00034 2.06329 R17 2.06467 0.00001 0.00000 0.00004 0.00004 2.06470 R18 2.06343 -0.00013 0.00000 -0.00031 -0.00031 2.06312 R19 2.06340 -0.00012 0.00000 -0.00031 -0.00031 2.06309 R20 2.06133 -0.00071 0.00000 0.00012 0.00012 2.06145 R21 2.07619 -0.00058 0.00000 -0.00203 -0.00203 2.07416 R22 2.06041 0.00005 0.00000 -0.00075 -0.00075 2.05966 A1 2.07645 -0.00050 0.00000 -0.00318 -0.00320 2.07325 A2 2.15286 0.00073 0.00000 0.00228 0.00226 2.15512 A3 2.05388 -0.00023 0.00000 0.00091 0.00090 2.05478 A4 2.22836 0.00248 0.00000 0.00520 0.00441 2.23277 A5 2.04349 -0.00104 0.00000 0.00230 0.00152 2.04500 A6 2.00549 -0.00113 0.00000 -0.00002 -0.00082 2.00467 A7 2.06219 0.00349 0.00000 0.03261 0.03192 2.09412 A8 2.07467 0.00504 0.00000 0.02583 0.02508 2.09975 A9 2.07461 -0.00855 0.00000 -0.02979 -0.03132 2.04329 A10 1.95339 0.00105 0.00000 0.00286 0.00286 1.95625 A11 1.91278 -0.00081 0.00000 -0.00079 -0.00079 1.91199 A12 1.91967 -0.00017 0.00000 0.00137 0.00137 1.92104 A13 1.89146 0.00013 0.00000 -0.00073 -0.00073 1.89072 A14 1.89251 -0.00040 0.00000 -0.00288 -0.00288 1.88963 A15 1.89281 0.00020 0.00000 0.00006 0.00006 1.89288 A16 2.21026 0.00014 0.00000 0.00084 0.00084 2.21110 A17 1.93601 0.00013 0.00000 0.00073 0.00072 1.93673 A18 2.13689 -0.00026 0.00000 -0.00154 -0.00154 2.13535 A19 2.02293 -0.00002 0.00000 -0.00007 -0.00007 2.02286 A20 1.87944 0.00001 0.00000 -0.00016 -0.00016 1.87928 A21 1.90037 0.00006 0.00000 0.00064 0.00064 1.90101 A22 1.90040 -0.00002 0.00000 0.00039 0.00039 1.90080 A23 1.95310 -0.00004 0.00000 -0.00028 -0.00028 1.95282 A24 1.95285 -0.00000 0.00000 -0.00034 -0.00034 1.95251 A25 1.87672 0.00001 0.00000 -0.00020 -0.00020 1.87652 A26 1.91573 0.00002 0.00000 0.00027 0.00027 1.91600 A27 1.93797 -0.00002 0.00000 -0.00008 -0.00008 1.93789 A28 1.93787 -0.00002 0.00000 -0.00012 -0.00012 1.93775 A29 1.88989 0.00000 0.00000 0.00002 0.00002 1.88991 A30 1.88981 0.00001 0.00000 0.00009 0.00009 1.88990 A31 1.89121 0.00001 0.00000 -0.00018 -0.00018 1.89103 A32 1.91847 -0.00015 0.00000 0.00296 0.00296 1.92143 A33 1.95756 -0.00016 0.00000 -0.00234 -0.00234 1.95522 A34 1.90571 0.00040 0.00000 0.00152 0.00152 1.90723 A35 1.89292 0.00024 0.00000 -0.00102 -0.00102 1.89190 A36 1.89225 -0.00031 0.00000 -0.00135 -0.00135 1.89090 A37 1.89571 -0.00004 0.00000 0.00018 0.00018 1.89589 D1 3.03152 0.00192 0.00000 0.04769 0.04803 3.07955 D2 0.01257 -0.00125 0.00000 -0.03050 -0.03083 -0.01826 D3 -0.10897 0.00146 0.00000 0.03663 0.03696 -0.07201 D4 -3.12793 -0.00172 0.00000 -0.04156 -0.04190 3.11336 D5 -0.00984 -0.00037 0.00000 0.00397 0.00397 -0.00587 D6 3.12445 0.00018 0.00000 0.00865 0.00866 3.13311 D7 3.13072 0.00007 0.00000 0.01441 0.01440 -3.13806 D8 -0.01817 0.00062 0.00000 0.01909 0.01909 0.00091 D9 2.93215 -0.00352 0.00000 0.00000 0.00000 2.93215 D10 0.19242 -0.00148 0.00000 -0.06950 -0.07129 0.12113 D11 -0.32982 -0.00040 0.00000 0.07688 0.07745 -0.25236 D12 -3.06955 0.00163 0.00000 0.00738 0.00616 -3.06339 D13 -1.57938 -0.00067 0.00000 -0.08444 -0.08403 -1.66341 D14 0.51951 -0.00037 0.00000 -0.08405 -0.08364 0.43588 D15 2.59891 -0.00073 0.00000 -0.08362 -0.08321 2.51570 D16 1.16036 0.00049 0.00000 -0.00191 -0.00232 1.15804 D17 -3.02393 0.00078 0.00000 -0.00152 -0.00193 -3.02586 D18 -0.94453 0.00042 0.00000 -0.00109 -0.00151 -0.94604 D19 -0.84064 -0.00001 0.00000 0.00438 0.00385 -0.83679 D20 1.26672 0.00009 0.00000 0.00358 0.00305 1.26977 D21 -2.91431 0.00021 0.00000 0.00333 0.00280 -2.91151 D22 2.70569 -0.00078 0.00000 -0.08019 -0.07966 2.62603 D23 -1.47013 -0.00069 0.00000 -0.08099 -0.08047 -1.55060 D24 0.63203 -0.00056 0.00000 -0.08124 -0.08071 0.55131 D25 -3.13386 -0.00040 0.00000 -0.00613 -0.00613 -3.13999 D26 0.00079 0.00013 0.00000 -0.00167 -0.00167 -0.00088 D27 -3.13650 -0.00000 0.00000 -0.00098 -0.00098 -3.13749 D28 -1.01547 -0.00002 0.00000 -0.00104 -0.00104 -1.01651 D29 1.02593 0.00001 0.00000 -0.00071 -0.00071 1.02522 D30 -3.14150 0.00003 0.00000 0.00002 0.00002 -3.14148 D31 -1.05248 0.00003 0.00000 0.00017 0.00017 -1.05231 D32 1.05283 0.00002 0.00000 -0.00019 -0.00019 1.05264 D33 1.05383 -0.00002 0.00000 -0.00049 -0.00049 1.05334 D34 -3.14033 -0.00002 0.00000 -0.00034 -0.00034 -3.14067 D35 -1.03502 -0.00003 0.00000 -0.00070 -0.00070 -1.03572 D36 -1.05376 0.00000 0.00000 0.00020 0.00020 -1.05356 D37 1.03526 0.00001 0.00000 0.00035 0.00035 1.03561 D38 3.14057 -0.00001 0.00000 -0.00001 -0.00001 3.14056 Item Value Threshold Converged? Maximum Force 0.007782 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.127975 0.001800 NO RMS Displacement 0.028040 0.001200 NO Predicted change in Energy=-6.369212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146703 -0.100371 0.092853 2 6 0 0.525229 0.636642 1.010501 3 7 0 1.076730 0.216411 2.172872 4 6 0 1.980189 1.087823 2.904807 5 1 0 3.032470 0.884668 2.667144 6 1 0 1.767008 2.126041 2.655194 7 1 0 1.840171 0.954933 3.979869 8 6 0 -0.727944 0.574182 -1.058532 9 8 0 -0.685218 1.765788 -1.300943 10 8 0 -1.354166 -0.314988 -1.879790 11 6 0 -1.967727 0.241448 -3.058919 12 6 0 -2.607177 -0.897170 -3.825313 13 1 0 -3.084321 -0.512157 -4.729668 14 1 0 -1.861774 -1.638304 -4.120308 15 1 0 -3.368297 -1.396364 -3.222484 16 1 0 -2.701588 0.990980 -2.755984 17 1 0 -1.202924 0.750130 -3.649213 18 1 0 -0.269410 -1.171032 0.162777 19 6 0 1.118272 -1.197125 2.494248 20 1 0 0.139657 -1.648656 2.325623 21 1 0 1.857481 -1.735674 1.887409 22 1 0 1.375785 -1.319533 3.546216 23 1 0 0.609003 1.702328 0.824946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355271 0.000000 3 N 2.433848 1.353460 0.000000 4 C 3.720559 2.430817 1.453041 0.000000 5 H 4.207662 3.015334 2.125040 1.097748 0.000000 6 H 3.896767 2.542703 2.087057 1.088876 1.772723 7 H 4.491128 3.263055 2.096067 1.092256 1.774757 8 C 1.455524 2.419760 3.718443 4.827615 5.302620 9 O 2.390652 2.843049 4.191947 5.025174 5.508475 10 O 2.322789 3.576522 4.755598 5.998181 6.430891 11 C 3.656042 4.788652 6.053180 7.201974 7.629122 12 C 4.694768 5.962352 7.126672 8.383236 8.782515 13 H 5.661791 6.877364 8.092602 9.300237 9.699437 14 H 4.801815 6.099046 7.188802 8.458409 8.740052 15 H 4.801013 6.100067 7.174202 8.504187 8.992255 16 H 3.979241 4.972355 6.258535 7.346631 7.893101 17 H 3.980202 4.971149 6.275217 7.293931 7.606118 18 H 1.079936 2.148900 2.788830 4.204979 4.626032 19 C 2.927410 2.432264 1.450205 2.476378 2.833357 20 H 2.732115 2.664733 2.092824 3.348332 3.860406 21 H 3.148237 2.858627 2.121721 3.003713 2.975698 22 H 3.966111 3.313596 2.081978 2.563605 2.894111 23 H 2.087288 1.084958 2.060005 2.565851 3.152056 6 7 8 9 10 6 H 0.000000 7 H 1.769636 0.000000 8 C 4.735484 5.667952 0.000000 9 O 4.668427 5.909489 1.216764 0.000000 10 O 6.022162 6.793534 1.362807 2.261014 0.000000 11 C 7.081739 8.034532 2.376831 2.656863 1.440980 12 C 8.382736 9.172244 3.653966 4.142187 2.386217 13 H 9.221262 10.112320 4.495541 4.764544 3.339778 14 H 8.558374 9.275890 3.944000 4.573942 2.651179 15 H 8.563048 9.194054 3.941726 4.570606 2.651212 16 H 7.108978 8.124076 2.636349 2.604462 2.070945 17 H 7.103462 8.216159 2.639733 2.610355 2.070798 18 H 4.607584 4.851830 2.178904 3.307610 2.466088 19 C 3.389719 2.712851 4.378161 5.141489 5.101307 20 H 4.123739 3.522350 4.140803 5.048845 4.657863 21 H 3.938340 3.408527 4.549552 5.375048 5.150225 22 H 3.580357 2.361547 5.405139 6.104252 6.156564 23 H 2.206880 3.468129 2.570531 2.489666 3.903741 11 12 13 14 15 11 C 0.000000 12 C 1.514168 0.000000 13 H 2.146184 1.092593 0.000000 14 H 2.161305 1.091755 1.770353 0.000000 15 H 2.161198 1.091742 1.770330 1.770377 0.000000 16 H 1.091842 2.171977 2.510245 3.078928 2.522208 17 H 1.091846 2.171758 2.510061 2.522028 3.078696 18 H 3.906240 4.630877 5.682769 4.593341 4.594983 19 C 6.513874 7.342057 8.385460 7.268264 7.269802 20 H 6.083327 6.778189 7.839822 6.749508 6.568934 21 H 6.558002 7.298729 8.348898 7.066470 7.316754 22 H 7.565946 8.389387 9.435818 8.328204 8.266046 23 H 4.884477 6.223030 7.028394 6.459109 6.465485 16 17 18 19 20 16 H 0.000000 17 H 1.761210 0.000000 18 H 4.371379 4.369620 0.000000 19 C 6.851575 6.849954 2.713319 0.000000 20 H 6.392424 6.576881 2.252413 1.090872 0.000000 21 H 7.055555 6.797020 2.795861 1.097596 1.774971 22 H 7.853736 7.918803 3.765153 1.089923 1.768100 23 H 4.928396 4.920148 3.076731 3.384192 3.701542 21 22 23 21 H 0.000000 22 H 1.776751 0.000000 23 H 3.808856 4.138225 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9156626 0.4818739 0.4341727 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9312530454 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.34D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001881 -0.000284 -0.008026 Rot= 0.999999 -0.000505 -0.000402 -0.000845 Ang= -0.12 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 Symmetry not 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) = -479.925170739 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321608 0.000028885 -0.000265760 2 6 -0.002471780 0.000607236 0.000279288 3 7 0.001042390 -0.000275066 0.000044966 4 6 0.000653015 -0.000087723 -0.000238684 5 1 -0.000119237 -0.000129751 0.000046289 6 1 -0.000006821 0.000180223 0.000009057 7 1 -0.000124889 0.000074206 -0.000037272 8 6 0.000110406 0.000127460 -0.000105629 9 8 -0.000051751 -0.000146550 -0.000028627 10 8 -0.000018476 0.000064883 0.000017761 11 6 0.000024895 -0.000031117 0.000011277 12 6 -0.000025759 -0.000000057 -0.000026272 13 1 -0.000002805 -0.000003775 -0.000005564 14 1 -0.000001851 0.000009603 0.000004619 15 1 0.000000316 0.000002129 -0.000000033 16 1 -0.000001102 -0.000005797 -0.000000115 17 1 -0.000000517 0.000014829 -0.000015289 18 1 0.000006787 -0.000038420 0.000049658 19 6 -0.000282332 -0.000341681 0.000364894 20 1 0.000007423 -0.000017508 0.000128627 21 1 -0.000069156 0.000004803 -0.000037485 22 1 0.000001500 -0.000073011 -0.000053365 23 1 0.000008137 0.000036198 -0.000142340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471780 RMS 0.000391539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992062 RMS 0.000209713 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 15 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.64D-04 DEPred=-6.37D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0010D+00 7.4369D-01 Trust test= 1.04D+00 RLast= 2.48D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00252 0.00308 0.00578 0.00715 Eigenvalues --- 0.00879 0.01823 0.02166 0.02581 0.02921 Eigenvalues --- 0.05438 0.05541 0.05681 0.05807 0.06973 Eigenvalues --- 0.07326 0.07474 0.07591 0.07757 0.11002 Eigenvalues --- 0.11847 0.13482 0.13629 0.14014 0.15231 Eigenvalues --- 0.16000 0.16028 0.16186 0.16283 0.16968 Eigenvalues --- 0.17329 0.18313 0.19884 0.21020 0.21846 Eigenvalues --- 0.22635 0.23291 0.26109 0.27111 0.28320 Eigenvalues --- 0.30311 0.32438 0.33280 0.33690 0.34195 Eigenvalues --- 0.34461 0.34551 0.34555 0.34623 0.34642 Eigenvalues --- 0.34811 0.35046 0.35302 0.35433 0.36119 Eigenvalues --- 0.36460 0.38003 0.39397 0.47224 0.50779 Eigenvalues --- 0.59575 0.914621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.73880548D-05 EMin= 2.40895115D-03 Quartic linear search produced a step of 0.12325. Iteration 1 RMS(Cart)= 0.01754497 RMS(Int)= 0.00026806 Iteration 2 RMS(Cart)= 0.00030110 RMS(Int)= 0.00006514 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006514 Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00001430 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00001542 Iteration 5 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001610 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001649 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56109 -0.00044 0.00046 -0.00069 -0.00023 2.56086 R2 2.75054 0.00012 -0.00045 0.00033 -0.00012 2.75042 R3 2.04078 0.00004 -0.00008 0.00024 0.00017 2.04095 R4 2.55767 0.00085 -0.00123 0.00080 -0.00043 2.55724 R5 2.05027 0.00006 -0.00006 0.00001 -0.00006 2.05022 R6 2.74585 0.00016 -0.00069 -0.00074 -0.00143 2.74442 R7 2.74049 0.00049 -0.00034 0.00111 0.00076 2.74126 R8 2.07444 -0.00010 -0.00018 -0.00026 -0.00044 2.07400 R9 2.05768 0.00017 -0.00019 0.00037 0.00018 2.05786 R10 2.06406 -0.00003 0.00005 0.00035 0.00040 2.06446 R11 2.29935 -0.00014 0.00013 -0.00032 -0.00019 2.29916 R12 2.57533 -0.00001 0.00015 0.00017 0.00031 2.57565 R13 2.72306 0.00002 -0.00010 -0.00005 -0.00015 2.72291 R14 2.86136 0.00002 -0.00004 0.00013 0.00009 2.86145 R15 2.06328 -0.00000 -0.00003 0.00005 0.00002 2.06330 R16 2.06329 0.00001 -0.00004 0.00008 0.00004 2.06333 R17 2.06470 0.00000 0.00000 0.00002 0.00002 2.06472 R18 2.06312 -0.00001 -0.00004 0.00000 -0.00004 2.06308 R19 2.06309 -0.00000 -0.00004 0.00002 -0.00002 2.06307 R20 2.06145 -0.00002 0.00001 0.00045 0.00047 2.06192 R21 2.07416 -0.00003 -0.00025 -0.00015 -0.00040 2.07376 R22 2.05966 -0.00004 -0.00009 -0.00034 -0.00044 2.05922 A1 2.07325 0.00009 -0.00039 0.00094 0.00054 2.07379 A2 2.15512 -0.00009 0.00028 -0.00147 -0.00119 2.15393 A3 2.05478 -0.00000 0.00011 0.00054 0.00065 2.05543 A4 2.23277 -0.00012 0.00054 -0.00384 -0.00342 2.22935 A5 2.04500 -0.00003 0.00019 0.00144 0.00150 2.04651 A6 2.00467 0.00018 -0.00010 0.00257 0.00234 2.00701 A7 2.09412 -0.00019 0.00393 0.00157 0.00525 2.09937 A8 2.09975 0.00022 0.00309 -0.00111 0.00171 2.10146 A9 2.04329 -0.00003 -0.00386 0.00632 0.00210 2.04539 A10 1.95625 -0.00013 0.00035 -0.00239 -0.00204 1.95421 A11 1.91199 0.00012 -0.00010 0.00083 0.00073 1.91272 A12 1.92104 -0.00008 0.00017 0.00104 0.00121 1.92225 A13 1.89072 0.00007 -0.00009 0.00013 0.00004 1.89077 A14 1.88963 0.00008 -0.00035 0.00067 0.00032 1.88995 A15 1.89288 -0.00006 0.00001 -0.00025 -0.00024 1.89263 A16 2.21110 0.00008 0.00010 0.00010 0.00020 2.21130 A17 1.93673 0.00002 0.00009 0.00010 0.00019 1.93692 A18 2.13535 -0.00009 -0.00019 -0.00020 -0.00039 2.13496 A19 2.02286 0.00002 -0.00001 0.00007 0.00006 2.02292 A20 1.87928 0.00004 -0.00002 0.00030 0.00028 1.87956 A21 1.90101 -0.00002 0.00008 -0.00005 0.00003 1.90104 A22 1.90080 -0.00000 0.00005 0.00023 0.00028 1.90107 A23 1.95282 -0.00002 -0.00003 -0.00024 -0.00027 1.95255 A24 1.95251 -0.00001 -0.00004 -0.00011 -0.00015 1.95236 A25 1.87652 0.00000 -0.00002 -0.00012 -0.00014 1.87637 A26 1.91600 0.00001 0.00003 0.00009 0.00012 1.91612 A27 1.93789 -0.00001 -0.00001 -0.00008 -0.00009 1.93780 A28 1.93775 -0.00000 -0.00001 -0.00002 -0.00003 1.93772 A29 1.88991 -0.00000 0.00000 0.00000 0.00001 1.88992 A30 1.88990 -0.00000 0.00001 0.00000 0.00002 1.88991 A31 1.89103 0.00000 -0.00002 -0.00000 -0.00002 1.89101 A32 1.92143 0.00006 0.00037 -0.00027 0.00010 1.92153 A33 1.95522 -0.00003 -0.00029 -0.00018 -0.00047 1.95475 A34 1.90723 0.00010 0.00019 -0.00030 -0.00012 1.90712 A35 1.89190 -0.00001 -0.00013 -0.00008 -0.00021 1.89169 A36 1.89090 -0.00010 -0.00017 0.00038 0.00021 1.89111 A37 1.89589 -0.00002 0.00002 0.00049 0.00052 1.89641 D1 3.07955 0.00046 0.00592 0.00527 0.01123 3.09078 D2 -0.01826 -0.00029 -0.00380 -0.00013 -0.00397 -0.02224 D3 -0.07201 0.00042 0.00456 0.00638 0.01097 -0.06104 D4 3.11336 -0.00034 -0.00516 0.00098 -0.00423 3.10913 D5 -0.00587 -0.00003 0.00049 0.00108 0.00157 -0.00429 D6 3.13311 -0.00000 0.00107 0.00046 0.00153 3.13464 D7 -3.13806 0.00002 0.00178 0.00005 0.00183 -3.13624 D8 0.00091 0.00004 0.00235 -0.00057 0.00178 0.00269 D9 2.93215 -0.00099 0.00000 0.00000 0.00000 2.93216 D10 0.12113 -0.00099 -0.00879 -0.02476 -0.03379 0.08734 D11 -0.25236 -0.00026 0.00955 0.00527 0.01490 -0.23746 D12 -3.06339 -0.00025 0.00076 -0.01948 -0.01889 -3.08228 D13 -1.66341 -0.00014 -0.01036 -0.04003 -0.05035 -1.71376 D14 0.43588 -0.00005 -0.01031 -0.04085 -0.05112 0.38476 D15 2.51570 -0.00010 -0.01026 -0.04001 -0.05023 2.46547 D16 1.15804 -0.00009 -0.00029 -0.01739 -0.01771 1.14033 D17 -3.02586 -0.00001 -0.00024 -0.01821 -0.01848 -3.04434 D18 -0.94604 -0.00006 -0.00019 -0.01737 -0.01759 -0.96363 D19 -0.83679 -0.00010 0.00047 -0.01252 -0.01213 -0.84892 D20 1.26977 -0.00009 0.00038 -0.01294 -0.01264 1.25712 D21 -2.91151 -0.00007 0.00035 -0.01264 -0.01238 -2.92388 D22 2.62603 -0.00006 -0.00982 -0.03576 -0.04549 2.58054 D23 -1.55060 -0.00005 -0.00992 -0.03617 -0.04601 -1.59660 D24 0.55131 -0.00003 -0.00995 -0.03587 -0.04574 0.50557 D25 -3.13999 -0.00001 -0.00076 0.00118 0.00042 -3.13957 D26 -0.00088 0.00001 -0.00021 0.00059 0.00038 -0.00050 D27 -3.13749 0.00001 -0.00012 -0.00018 -0.00030 -3.13779 D28 -1.01651 0.00000 -0.00013 -0.00032 -0.00044 -1.01695 D29 1.02522 -0.00000 -0.00009 -0.00036 -0.00044 1.02478 D30 -3.14148 -0.00001 0.00000 -0.00010 -0.00009 -3.14157 D31 -1.05231 -0.00001 0.00002 -0.00008 -0.00006 -1.05237 D32 1.05264 -0.00001 -0.00002 -0.00015 -0.00017 1.05247 D33 1.05334 -0.00000 -0.00006 -0.00009 -0.00015 1.05319 D34 -3.14067 -0.00000 -0.00004 -0.00007 -0.00012 -3.14079 D35 -1.03572 -0.00001 -0.00009 -0.00014 -0.00023 -1.03595 D36 -1.05356 0.00001 0.00002 0.00031 0.00034 -1.05322 D37 1.03561 0.00001 0.00004 0.00033 0.00037 1.03598 D38 3.14056 0.00001 -0.00000 0.00026 0.00026 3.14082 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.058953 0.001800 NO RMS Displacement 0.017580 0.001200 NO Predicted change in Energy=-3.817062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143004 -0.096458 0.091399 2 6 0 0.523332 0.642533 1.011351 3 7 0 1.087948 0.216082 2.164861 4 6 0 1.983925 1.085415 2.906895 5 1 0 3.038180 0.862737 2.698340 6 1 0 1.793006 2.122886 2.636589 7 1 0 1.815318 0.971327 3.980226 8 6 0 -0.730888 0.576925 -1.057214 9 8 0 -0.697441 1.769342 -1.296580 10 8 0 -1.351850 -0.314501 -1.880293 11 6 0 -1.970689 0.240707 -3.057145 12 6 0 -2.602734 -0.900172 -3.826403 13 1 0 -3.083683 -0.515953 -4.729092 14 1 0 -1.852257 -1.634923 -4.124414 15 1 0 -3.359492 -1.406750 -3.224263 16 1 0 -2.709825 0.983885 -2.751359 17 1 0 -1.210486 0.756855 -3.646934 18 1 0 -0.255872 -1.168486 0.158268 19 6 0 1.115431 -1.197319 2.490148 20 1 0 0.124885 -1.633301 2.351297 21 1 0 1.827542 -1.749500 1.863851 22 1 0 1.401203 -1.320503 3.534461 23 1 0 0.602197 1.709169 0.829318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355147 0.000000 3 N 2.431495 1.353231 0.000000 4 C 3.721245 2.433631 1.452284 0.000000 5 H 4.223285 3.036261 2.122774 1.097513 0.000000 6 H 3.892507 2.538683 2.086992 1.088973 1.772639 7 H 4.483098 3.254466 2.096429 1.092467 1.774941 8 C 1.455460 2.419987 3.717545 4.831452 5.328391 9 O 2.390627 2.843683 4.193066 5.032562 5.544023 10 O 2.323020 3.576847 4.753673 6.000360 6.451523 11 C 3.656151 4.788974 6.051877 7.205711 7.655149 12 C 4.695253 5.962894 7.124774 8.385541 8.803411 13 H 5.662217 6.877888 8.091042 9.303403 9.723412 14 H 4.802239 6.099698 7.185124 8.459068 8.758120 15 H 4.801694 6.100517 7.173281 8.506120 9.008774 16 H 3.979571 4.972708 6.259539 7.352376 7.921709 17 H 3.980301 4.971802 6.273132 7.298279 7.637073 18 H 1.080026 2.148186 2.783756 4.201394 4.629106 19 C 2.923961 2.433613 1.450610 2.477667 2.825622 20 H 2.746050 2.670886 2.093434 3.340080 3.852004 21 H 3.123649 2.854739 2.121583 3.024754 2.997632 22 H 3.967056 3.315154 2.082072 2.553790 2.854002 23 H 2.088095 1.084928 2.061295 2.571879 3.184918 6 7 8 9 10 6 H 0.000000 7 H 1.769731 0.000000 8 C 4.733309 5.658138 0.000000 9 O 4.668740 5.898769 1.216665 0.000000 10 O 6.019402 6.784541 1.362973 2.260835 0.000000 11 C 7.080014 8.024478 2.376946 2.656591 1.440902 12 C 8.380434 9.163251 3.654317 4.142035 2.386434 13 H 9.219480 10.102695 4.495855 4.764332 3.339982 14 H 8.551036 9.269781 3.944294 4.573758 2.651414 15 H 8.564820 9.183603 3.942160 4.570562 2.651393 16 H 7.113564 8.111185 2.636653 2.604422 2.070908 17 H 7.097158 8.208231 2.639894 2.610078 2.070944 18 H 4.601424 4.845204 2.179334 3.307930 2.467020 19 C 3.391801 2.722720 4.374998 5.140709 5.095841 20 H 4.119825 3.506431 4.151554 5.055810 4.671867 21 H 3.948884 3.447041 4.526636 5.361540 5.117262 22 H 3.580029 2.371220 5.406433 6.106587 6.157183 23 H 2.203500 3.456052 2.572566 2.492413 3.905834 11 12 13 14 15 11 C 0.000000 12 C 1.514215 0.000000 13 H 2.146322 1.092604 0.000000 14 H 2.161268 1.091735 1.770350 0.000000 15 H 2.161207 1.091731 1.770340 1.770337 0.000000 16 H 1.091852 2.171834 2.510122 3.078776 2.522071 17 H 1.091865 2.171706 2.509975 2.521995 3.078647 18 H 3.907084 4.632209 5.684065 4.594276 4.596818 19 C 6.508802 7.335657 8.379393 7.262995 7.261079 20 H 6.095456 6.792744 7.853362 6.770815 6.578683 21 H 6.527150 7.261384 8.313162 7.029464 7.274042 22 H 7.566789 8.389905 9.436514 8.327198 8.267526 23 H 4.886791 6.225431 7.030847 6.461173 6.468033 16 17 18 19 20 16 H 0.000000 17 H 1.761141 0.000000 18 H 4.372702 4.370102 0.000000 19 C 6.845701 6.847806 2.705359 0.000000 20 H 6.397058 6.593545 2.273853 1.091119 0.000000 21 H 7.025614 6.773491 2.754488 1.097385 1.774865 22 H 7.856353 7.918886 3.763998 1.089693 1.768249 23 H 4.931205 4.922353 3.076929 3.386655 3.703560 21 22 23 21 H 0.000000 22 H 1.776721 0.000000 23 H 3.812364 4.139458 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9121361 0.4819567 0.4342003 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9275811161 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001033 0.001873 -0.001299 Rot= 0.999999 -0.000628 -0.000300 -0.001023 Ang= -0.14 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 Symmetry not 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) = -479.925218272 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621859 0.000017587 -0.000366414 2 6 -0.000906210 -0.000016632 0.000129929 3 7 0.000168698 -0.000120769 0.000207383 4 6 0.000564177 0.000084170 -0.000113032 5 1 -0.000089631 -0.000012638 0.000023720 6 1 -0.000000759 0.000056891 -0.000011613 7 1 0.000011435 0.000093589 0.000060068 8 6 -0.000044640 -0.000094380 -0.000000435 9 8 -0.000001416 0.000074112 -0.000009368 10 8 0.000021803 0.000001895 0.000002375 11 6 -0.000004241 0.000015694 -0.000019998 12 6 0.000002928 -0.000008028 0.000008454 13 1 0.000004621 0.000005273 0.000005620 14 1 0.000003684 -0.000006849 -0.000004531 15 1 -0.000007717 -0.000004140 0.000002709 16 1 0.000005190 0.000000323 0.000009642 17 1 0.000010533 0.000005030 0.000002275 18 1 -0.000043083 0.000013999 0.000037631 19 6 -0.000256257 0.000021798 -0.000014156 20 1 -0.000039791 -0.000085396 0.000023095 21 1 -0.000010139 -0.000013961 0.000002945 22 1 0.000044896 -0.000064317 -0.000013812 23 1 -0.000055942 0.000036750 0.000037513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906210 RMS 0.000166748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517565 RMS 0.000112620 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 15 out of 31 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 1 2 3 DE= -4.75D-05 DEPred=-3.82D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0010D+00 3.9636D-01 Trust test= 1.25D+00 RLast= 1.32D-01 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00201 0.00251 0.00298 0.00578 0.00691 Eigenvalues --- 0.00820 0.01823 0.02168 0.02637 0.02925 Eigenvalues --- 0.05437 0.05542 0.05681 0.05807 0.06992 Eigenvalues --- 0.07338 0.07488 0.07593 0.07756 0.11002 Eigenvalues --- 0.11868 0.13466 0.13630 0.14023 0.15231 Eigenvalues --- 0.16000 0.16028 0.16188 0.16286 0.17249 Eigenvalues --- 0.17363 0.18356 0.19987 0.21350 0.21862 Eigenvalues --- 0.22669 0.23294 0.26090 0.27087 0.28322 Eigenvalues --- 0.30332 0.32542 0.33252 0.33698 0.34208 Eigenvalues --- 0.34457 0.34550 0.34552 0.34623 0.34643 Eigenvalues --- 0.34818 0.35026 0.35284 0.35445 0.36126 Eigenvalues --- 0.36451 0.37983 0.39622 0.46830 0.50797 Eigenvalues --- 0.59586 0.915131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24960803D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47698 -0.47698 Iteration 1 RMS(Cart)= 0.00971294 RMS(Int)= 0.00007535 Iteration 2 RMS(Cart)= 0.00008083 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56086 -0.00006 -0.00011 0.00006 -0.00005 2.56081 R2 2.75042 -0.00000 -0.00006 0.00000 -0.00006 2.75037 R3 2.04095 -0.00001 0.00008 -0.00008 0.00000 2.04096 R4 2.55724 0.00032 -0.00021 0.00032 0.00011 2.55735 R5 2.05022 0.00003 -0.00003 0.00004 0.00001 2.05023 R6 2.74442 0.00041 -0.00068 0.00129 0.00061 2.74502 R7 2.74126 0.00013 0.00036 -0.00007 0.00029 2.74155 R8 2.07400 -0.00009 -0.00021 -0.00020 -0.00041 2.07359 R9 2.05786 0.00006 0.00009 -0.00007 0.00002 2.05788 R10 2.06446 0.00005 0.00019 0.00014 0.00033 2.06479 R11 2.29916 0.00007 -0.00009 0.00007 -0.00002 2.29915 R12 2.57565 -0.00003 0.00015 0.00004 0.00019 2.57584 R13 2.72291 -0.00001 -0.00007 -0.00009 -0.00016 2.72275 R14 2.86145 0.00000 0.00004 0.00001 0.00005 2.86150 R15 2.06330 -0.00000 0.00001 0.00001 0.00002 2.06332 R16 2.06333 0.00001 0.00002 0.00002 0.00004 2.06336 R17 2.06472 -0.00001 0.00001 -0.00001 -0.00000 2.06472 R18 2.06308 0.00001 -0.00002 0.00004 0.00002 2.06310 R19 2.06307 0.00001 -0.00001 0.00003 0.00002 2.06309 R20 2.06192 0.00007 0.00022 0.00020 0.00043 2.06234 R21 2.07376 -0.00000 -0.00019 0.00006 -0.00013 2.07362 R22 2.05922 0.00001 -0.00021 0.00008 -0.00013 2.05909 A1 2.07379 0.00004 0.00026 -0.00006 0.00020 2.07398 A2 2.15393 -0.00003 -0.00057 0.00034 -0.00023 2.15370 A3 2.05543 -0.00001 0.00031 -0.00027 0.00004 2.05547 A4 2.22935 0.00016 -0.00163 0.00133 -0.00032 2.22903 A5 2.04651 -0.00006 0.00072 -0.00045 0.00025 2.04676 A6 2.00701 -0.00009 0.00112 -0.00094 0.00016 2.00717 A7 2.09937 -0.00017 0.00251 -0.00081 0.00159 2.10096 A8 2.10146 -0.00011 0.00081 -0.00141 -0.00072 2.10074 A9 2.04539 0.00026 0.00100 0.00181 0.00270 2.04810 A10 1.95421 -0.00005 -0.00097 -0.00011 -0.00109 1.95312 A11 1.91272 -0.00001 0.00035 -0.00083 -0.00048 1.91224 A12 1.92225 0.00013 0.00058 0.00121 0.00179 1.92404 A13 1.89077 0.00001 0.00002 -0.00016 -0.00014 1.89063 A14 1.88995 -0.00002 0.00015 0.00001 0.00017 1.89011 A15 1.89263 -0.00006 -0.00012 -0.00013 -0.00025 1.89238 A16 2.21130 -0.00000 0.00010 0.00004 0.00014 2.21143 A17 1.93692 -0.00000 0.00009 -0.00015 -0.00006 1.93686 A18 2.13496 0.00000 -0.00019 0.00011 -0.00008 2.13489 A19 2.02292 -0.00001 0.00003 -0.00008 -0.00005 2.02287 A20 1.87956 -0.00002 0.00013 -0.00012 0.00001 1.87957 A21 1.90104 -0.00000 0.00002 0.00005 0.00007 1.90110 A22 1.90107 -0.00000 0.00013 -0.00010 0.00003 1.90111 A23 1.95255 0.00001 -0.00013 0.00010 -0.00003 1.95252 A24 1.95236 0.00001 -0.00007 0.00004 -0.00003 1.95233 A25 1.87637 -0.00000 -0.00007 0.00002 -0.00005 1.87633 A26 1.91612 -0.00001 0.00006 -0.00010 -0.00004 1.91608 A27 1.93780 0.00001 -0.00004 0.00007 0.00003 1.93783 A28 1.93772 0.00000 -0.00002 0.00001 -0.00000 1.93772 A29 1.88992 0.00000 0.00000 0.00000 0.00001 1.88993 A30 1.88991 0.00000 0.00001 0.00001 0.00001 1.88992 A31 1.89101 -0.00000 -0.00001 0.00001 -0.00000 1.89101 A32 1.92153 0.00009 0.00005 0.00060 0.00065 1.92218 A33 1.95475 -0.00002 -0.00023 -0.00020 -0.00043 1.95432 A34 1.90712 0.00007 -0.00006 0.00038 0.00033 1.90745 A35 1.89169 -0.00004 -0.00010 -0.00031 -0.00041 1.89129 A36 1.89111 -0.00005 0.00010 0.00016 0.00026 1.89137 A37 1.89641 -0.00006 0.00025 -0.00065 -0.00040 1.89601 D1 3.09078 0.00017 0.00536 -0.00137 0.00399 3.09477 D2 -0.02224 -0.00014 -0.00189 0.00153 -0.00036 -0.02260 D3 -0.06104 0.00018 0.00523 -0.00029 0.00495 -0.05609 D4 3.10913 -0.00013 -0.00202 0.00261 0.00059 3.10972 D5 -0.00429 -0.00000 0.00075 -0.00342 -0.00267 -0.00696 D6 3.13464 -0.00003 0.00073 -0.00382 -0.00309 3.13154 D7 -3.13624 -0.00001 0.00087 -0.00444 -0.00357 -3.13981 D8 0.00269 -0.00004 0.00085 -0.00485 -0.00400 -0.00130 D9 2.93216 -0.00052 0.00000 0.00000 -0.00000 2.93216 D10 0.08734 -0.00049 -0.01612 0.00130 -0.01482 0.07252 D11 -0.23746 -0.00021 0.00711 -0.00284 0.00427 -0.23319 D12 -3.08228 -0.00019 -0.00901 -0.00153 -0.01054 -3.09282 D13 -1.71376 0.00003 -0.02402 0.00114 -0.02289 -1.73665 D14 0.38476 0.00001 -0.02438 0.00031 -0.02409 0.36066 D15 2.46547 0.00000 -0.02396 0.00037 -0.02360 2.44187 D16 1.14033 -0.00005 -0.00845 -0.00064 -0.00907 1.13126 D17 -3.04434 -0.00008 -0.00882 -0.00148 -0.01028 -3.05461 D18 -0.96363 -0.00008 -0.00839 -0.00141 -0.00978 -0.97341 D19 -0.84892 -0.00006 -0.00579 -0.00195 -0.00774 -0.85666 D20 1.25712 -0.00006 -0.00603 -0.00206 -0.00810 1.24903 D21 -2.92388 -0.00009 -0.00590 -0.00274 -0.00866 -2.93254 D22 2.58054 0.00004 -0.02170 -0.00027 -0.02196 2.55858 D23 -1.59660 0.00004 -0.02194 -0.00038 -0.02231 -1.61892 D24 0.50557 0.00000 -0.02182 -0.00107 -0.02287 0.48270 D25 -3.13957 0.00003 0.00020 0.00064 0.00085 -3.13872 D26 -0.00050 -0.00000 0.00018 0.00026 0.00044 -0.00006 D27 -3.13779 0.00000 -0.00014 0.00012 -0.00002 -3.13780 D28 -1.01695 0.00000 -0.00021 0.00021 -0.00001 -1.01696 D29 1.02478 -0.00000 -0.00021 0.00020 -0.00001 1.02477 D30 -3.14157 -0.00000 -0.00004 0.00005 0.00001 -3.14156 D31 -1.05237 -0.00000 -0.00003 0.00003 0.00001 -1.05236 D32 1.05247 0.00000 -0.00008 0.00010 0.00002 1.05249 D33 1.05319 0.00001 -0.00007 0.00000 -0.00007 1.05313 D34 -3.14079 0.00000 -0.00006 -0.00001 -0.00007 -3.14085 D35 -1.03595 0.00001 -0.00011 0.00006 -0.00005 -1.03600 D36 -1.05322 -0.00000 0.00016 -0.00012 0.00004 -1.05319 D37 1.03598 -0.00001 0.00018 -0.00014 0.00003 1.03602 D38 3.14082 -0.00000 0.00012 -0.00007 0.00005 3.14087 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.033859 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-6.269907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143348 -0.095561 0.091963 2 6 0 0.522256 0.643602 1.012268 3 7 0 1.093358 0.215486 2.162032 4 6 0 1.987828 1.085142 2.906131 5 1 0 3.042070 0.852323 2.710111 6 1 0 1.807733 2.121271 2.623498 7 1 0 1.807881 0.983565 3.979056 8 6 0 -0.734932 0.578007 -1.054603 9 8 0 -0.707643 1.771199 -1.290823 10 8 0 -1.351199 -0.314451 -1.880259 11 6 0 -1.972148 0.240704 -3.055921 12 6 0 -2.598280 -0.901281 -3.828420 13 1 0 -3.080646 -0.517051 -4.730345 14 1 0 -1.844112 -1.631631 -4.127962 15 1 0 -3.352867 -1.413066 -3.227947 16 1 0 -2.715057 0.979517 -2.748665 17 1 0 -1.214202 0.762062 -3.644065 18 1 0 -0.253687 -1.167926 0.157679 19 6 0 1.112838 -1.197753 2.489286 20 1 0 0.116260 -1.625425 2.366978 21 1 0 1.809624 -1.757144 1.852364 22 1 0 1.414744 -1.322366 3.528807 23 1 0 0.598275 1.710774 0.832145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355120 0.000000 3 N 2.431333 1.353292 0.000000 4 C 3.722299 2.435072 1.452604 0.000000 5 H 4.230847 3.045603 2.122128 1.097294 0.000000 6 H 3.889696 2.536143 2.086936 1.088981 1.772376 7 H 4.481216 3.251191 2.098110 1.092642 1.775012 8 C 1.455431 2.420078 3.717635 4.833013 5.339856 9 O 2.390673 2.844003 4.193573 5.034943 5.559869 10 O 2.323032 3.576928 4.753611 6.001457 6.460160 11 C 3.656058 4.789002 6.051859 7.206979 7.665741 12 C 4.695240 5.962941 7.124667 8.386444 8.811417 13 H 5.662158 6.877908 8.090969 9.304419 9.732585 14 H 4.802070 6.099045 7.183634 8.458314 8.763792 15 H 4.801941 6.101301 7.174467 8.508288 9.015971 16 H 3.979780 4.973695 6.261207 7.355609 7.934665 17 H 3.979969 4.970991 6.271710 7.298112 7.648500 18 H 1.080027 2.148032 2.783126 4.201749 4.632314 19 C 2.922325 2.433301 1.450764 2.480116 2.823740 20 H 2.753829 2.673679 2.094201 3.337758 3.849330 21 H 3.110301 2.850729 2.121367 3.036571 3.010642 22 H 3.967946 3.315800 2.082390 2.551910 2.836851 23 H 2.088234 1.084933 2.061454 2.573653 3.199347 6 7 8 9 10 6 H 0.000000 7 H 1.769721 0.000000 8 C 4.730247 5.654034 0.000000 9 O 4.666002 5.892355 1.216656 0.000000 10 O 6.016264 6.782051 1.363075 2.260870 0.000000 11 C 7.076711 8.020684 2.376921 2.656494 1.440818 12 C 8.377113 9.160982 3.654370 4.141987 2.386401 13 H 9.216073 10.099664 4.495843 4.764194 3.339913 14 H 8.544148 9.268228 3.944403 4.573858 2.651433 15 H 8.565205 9.182486 3.942256 4.570471 2.651394 16 H 7.114729 8.106738 2.636655 2.604184 2.070891 17 H 7.089562 8.203293 2.639866 2.610117 2.070908 18 H 4.598754 4.845813 2.179335 3.307973 2.467011 19 C 3.393643 2.731419 4.373411 5.139849 5.093587 20 H 4.118813 3.502458 4.157747 5.059188 4.680931 21 H 3.954334 3.469050 4.514217 5.354014 5.099475 22 H 3.582271 2.382142 5.407418 6.107659 6.158273 23 H 2.200055 3.448917 2.573018 2.493204 3.906293 11 12 13 14 15 11 C 0.000000 12 C 1.514241 0.000000 13 H 2.146312 1.092601 0.000000 14 H 2.161320 1.091745 1.770359 0.000000 15 H 2.161234 1.091739 1.770352 1.770351 0.000000 16 H 1.091863 2.171845 2.510065 3.078815 2.522096 17 H 1.091884 2.171720 2.509930 2.522045 3.078673 18 H 3.906990 4.632192 5.684022 4.594692 4.596463 19 C 6.506583 7.333055 8.376857 7.260838 7.257798 20 H 6.103419 6.802652 7.862614 6.784346 6.586587 21 H 6.510335 7.241094 8.293650 7.009269 7.251157 22 H 7.567884 8.391094 9.437725 8.327178 8.269949 23 H 4.887253 6.225887 7.031284 6.460618 6.469486 16 17 18 19 20 16 H 0.000000 17 H 1.761135 0.000000 18 H 4.372263 4.370434 0.000000 19 C 6.843201 6.846457 2.702716 0.000000 20 H 6.400928 6.603247 2.286301 1.091344 0.000000 21 H 7.009388 6.760226 2.734299 1.097314 1.774729 22 H 7.858789 7.918730 3.764574 1.089624 1.768545 23 H 4.933062 4.921543 3.076956 3.386800 3.703819 21 22 23 21 H 0.000000 22 H 1.776351 0.000000 23 H 3.812436 4.139872 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9094248 0.4819862 0.4342182 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9044488710 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000293 0.000735 0.000252 Rot= 1.000000 -0.000517 -0.000182 -0.000796 Ang= -0.11 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 Symmetry not 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) = -479.925224967 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338180 -0.000027546 -0.000264548 2 6 -0.000342326 0.000021291 0.000226498 3 7 -0.000233415 0.000011017 0.000164983 4 6 0.000337413 -0.000067070 -0.000194498 5 1 -0.000041723 0.000004594 0.000003396 6 1 0.000002585 0.000019953 -0.000002550 7 1 -0.000007175 0.000003679 0.000019230 8 6 -0.000063289 -0.000149119 0.000008816 9 8 0.000023047 0.000091458 -0.000010227 10 8 0.000038601 0.000021581 0.000049137 11 6 -0.000022712 0.000021672 -0.000044664 12 6 0.000005662 -0.000001639 0.000012173 13 1 0.000001724 0.000002287 0.000002525 14 1 0.000001217 -0.000001413 -0.000001061 15 1 -0.000004297 -0.000001839 -0.000000047 16 1 0.000006327 -0.000003664 0.000007754 17 1 0.000004985 0.000000190 0.000005022 18 1 0.000002372 -0.000004493 0.000021036 19 6 -0.000025858 0.000100624 -0.000025788 20 1 -0.000025710 -0.000018041 -0.000005033 21 1 0.000005145 -0.000016149 0.000006974 22 1 0.000023081 -0.000027127 0.000006711 23 1 -0.000023833 0.000019758 0.000014161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342326 RMS 0.000097317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350244 RMS 0.000057349 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 15 out of 31 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 1 2 3 4 DE= -6.70D-06 DEPred=-6.27D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 5.0010D+00 1.9216D-01 Trust test= 1.07D+00 RLast= 6.41D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00187 0.00251 0.00301 0.00578 0.00705 Eigenvalues --- 0.00805 0.01823 0.02166 0.02578 0.02925 Eigenvalues --- 0.05437 0.05543 0.05681 0.05807 0.06994 Eigenvalues --- 0.07331 0.07479 0.07590 0.07755 0.11001 Eigenvalues --- 0.11885 0.13447 0.13630 0.14030 0.15238 Eigenvalues --- 0.16000 0.16028 0.16185 0.16293 0.16885 Eigenvalues --- 0.17387 0.18341 0.19893 0.20606 0.21806 Eigenvalues --- 0.22630 0.23309 0.26121 0.27075 0.28320 Eigenvalues --- 0.30332 0.32505 0.33257 0.33704 0.34207 Eigenvalues --- 0.34458 0.34540 0.34551 0.34621 0.34643 Eigenvalues --- 0.34826 0.35019 0.35272 0.35456 0.36133 Eigenvalues --- 0.36370 0.37430 0.39640 0.46886 0.50946 Eigenvalues --- 0.59656 0.915001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.68701218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06444 -0.05295 -0.01149 Iteration 1 RMS(Cart)= 0.00090595 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56081 0.00001 -0.00001 0.00002 0.00002 2.56082 R2 2.75037 -0.00003 -0.00000 -0.00008 -0.00009 2.75028 R3 2.04096 0.00001 0.00000 0.00002 0.00002 2.04098 R4 2.55735 -0.00001 0.00000 0.00002 0.00002 2.55737 R5 2.05023 0.00002 -0.00000 0.00004 0.00004 2.05026 R6 2.74502 0.00007 0.00002 0.00014 0.00016 2.74519 R7 2.74155 -0.00004 0.00003 -0.00017 -0.00014 2.74141 R8 2.07359 -0.00004 -0.00003 -0.00010 -0.00013 2.07345 R9 2.05788 0.00002 0.00000 0.00004 0.00004 2.05792 R10 2.06479 0.00002 0.00003 0.00005 0.00007 2.06487 R11 2.29915 0.00009 -0.00000 0.00009 0.00009 2.29924 R12 2.57584 -0.00006 0.00002 -0.00012 -0.00010 2.57574 R13 2.72275 0.00002 -0.00001 0.00009 0.00008 2.72283 R14 2.86150 -0.00001 0.00000 -0.00002 -0.00001 2.86149 R15 2.06332 -0.00000 0.00000 -0.00002 -0.00002 2.06330 R16 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R17 2.06472 -0.00000 -0.00000 -0.00001 -0.00001 2.06471 R18 2.06310 0.00000 0.00000 0.00000 0.00001 2.06310 R19 2.06309 0.00000 0.00000 0.00001 0.00001 2.06310 R20 2.06234 0.00003 0.00003 0.00009 0.00012 2.06246 R21 2.07362 0.00001 -0.00001 0.00003 0.00002 2.07364 R22 2.05909 0.00002 -0.00001 0.00005 0.00004 2.05913 A1 2.07398 0.00001 0.00002 0.00009 0.00011 2.07409 A2 2.15370 -0.00003 -0.00003 -0.00022 -0.00025 2.15345 A3 2.05547 0.00001 0.00001 0.00013 0.00014 2.05561 A4 2.22903 0.00001 -0.00006 -0.00004 -0.00010 2.22893 A5 2.04676 -0.00000 0.00003 0.00002 0.00005 2.04681 A6 2.00717 -0.00001 0.00004 0.00001 0.00004 2.00721 A7 2.10096 -0.00006 0.00016 -0.00038 -0.00022 2.10074 A8 2.10074 0.00001 -0.00003 -0.00006 -0.00009 2.10064 A9 2.04810 0.00002 0.00020 0.00027 0.00047 2.04856 A10 1.95312 -0.00001 -0.00009 -0.00003 -0.00012 1.95300 A11 1.91224 0.00001 -0.00002 0.00005 0.00003 1.91227 A12 1.92404 0.00000 0.00013 -0.00007 0.00006 1.92409 A13 1.89063 -0.00000 -0.00001 0.00002 0.00001 1.89064 A14 1.89011 0.00000 0.00001 0.00005 0.00006 1.89018 A15 1.89238 -0.00001 -0.00002 -0.00002 -0.00004 1.89234 A16 2.21143 -0.00003 0.00001 -0.00013 -0.00012 2.21131 A17 1.93686 0.00001 -0.00000 0.00007 0.00007 1.93693 A18 2.13489 0.00001 -0.00001 0.00006 0.00005 2.13493 A19 2.02287 -0.00000 -0.00000 0.00001 0.00001 2.02287 A20 1.87957 -0.00001 0.00000 -0.00007 -0.00006 1.87951 A21 1.90110 -0.00000 0.00000 -0.00007 -0.00007 1.90103 A22 1.90111 -0.00000 0.00001 -0.00004 -0.00003 1.90107 A23 1.95252 0.00001 -0.00000 0.00006 0.00005 1.95258 A24 1.95233 0.00001 -0.00000 0.00007 0.00007 1.95240 A25 1.87633 -0.00000 -0.00000 0.00004 0.00004 1.87636 A26 1.91608 -0.00001 -0.00000 -0.00003 -0.00003 1.91605 A27 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A28 1.93772 0.00000 -0.00000 0.00003 0.00003 1.93775 A29 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88992 A30 1.88992 0.00000 0.00000 -0.00001 -0.00001 1.88992 A31 1.89101 -0.00000 -0.00000 0.00001 0.00001 1.89101 A32 1.92218 0.00000 0.00004 -0.00001 0.00003 1.92221 A33 1.95432 0.00001 -0.00003 0.00009 0.00006 1.95438 A34 1.90745 0.00003 0.00002 0.00019 0.00021 1.90766 A35 1.89129 -0.00001 -0.00003 -0.00008 -0.00010 1.89118 A36 1.89137 -0.00001 0.00002 -0.00000 0.00002 1.89139 A37 1.89601 -0.00003 -0.00002 -0.00021 -0.00023 1.89578 D1 3.09477 0.00009 0.00039 -0.00069 -0.00031 3.09447 D2 -0.02260 -0.00010 -0.00007 0.00013 0.00006 -0.02254 D3 -0.05609 0.00010 0.00045 -0.00009 0.00035 -0.05574 D4 3.10972 -0.00009 -0.00001 0.00073 0.00072 3.11044 D5 -0.00696 0.00001 -0.00015 0.00098 0.00083 -0.00614 D6 3.13154 -0.00000 -0.00018 0.00082 0.00063 3.13217 D7 -3.13981 0.00001 -0.00021 0.00042 0.00021 -3.13960 D8 -0.00130 -0.00001 -0.00024 0.00025 0.00001 -0.00129 D9 2.93216 -0.00035 -0.00000 0.00000 -0.00000 2.93215 D10 0.07252 -0.00025 -0.00134 0.00064 -0.00070 0.07182 D11 -0.23319 -0.00017 0.00045 -0.00081 -0.00036 -0.23355 D12 -3.09282 -0.00007 -0.00090 -0.00016 -0.00106 -3.09388 D13 -1.73665 0.00005 -0.00205 0.00053 -0.00152 -1.73817 D14 0.36066 0.00004 -0.00214 0.00058 -0.00156 0.35910 D15 2.44187 0.00005 -0.00210 0.00054 -0.00156 2.44031 D16 1.13126 -0.00005 -0.00079 -0.00014 -0.00093 1.13033 D17 -3.05461 -0.00005 -0.00087 -0.00009 -0.00097 -3.05558 D18 -0.97341 -0.00005 -0.00083 -0.00013 -0.00096 -0.97437 D19 -0.85666 -0.00005 -0.00064 -0.00110 -0.00174 -0.85840 D20 1.24903 -0.00006 -0.00067 -0.00114 -0.00181 1.24722 D21 -2.93254 -0.00007 -0.00070 -0.00121 -0.00191 -2.93445 D22 2.55858 0.00006 -0.00194 -0.00037 -0.00231 2.55627 D23 -1.61892 0.00005 -0.00197 -0.00041 -0.00238 -1.62130 D24 0.48270 0.00004 -0.00200 -0.00049 -0.00248 0.48022 D25 -3.13872 0.00001 0.00006 0.00014 0.00020 -3.13852 D26 -0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00004 D27 -3.13780 0.00000 -0.00000 0.00019 0.00018 -3.13762 D28 -1.01696 0.00000 -0.00001 0.00017 0.00017 -1.01679 D29 1.02477 -0.00000 -0.00001 0.00016 0.00016 1.02493 D30 -3.14156 -0.00000 -0.00000 0.00005 0.00005 -3.14152 D31 -1.05236 -0.00000 -0.00000 0.00002 0.00002 -1.05234 D32 1.05249 0.00000 -0.00000 0.00006 0.00006 1.05255 D33 1.05313 0.00001 -0.00001 0.00015 0.00014 1.05327 D34 -3.14085 0.00000 -0.00001 0.00012 0.00012 -3.14074 D35 -1.03600 0.00001 -0.00001 0.00016 0.00015 -1.03585 D36 -1.05319 -0.00000 0.00001 -0.00000 0.00001 -1.05318 D37 1.03602 -0.00000 0.00001 -0.00002 -0.00002 1.03600 D38 3.14087 -0.00000 0.00001 0.00001 0.00002 3.14089 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003257 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.350883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142568 -0.095571 0.091553 2 6 0 0.522521 0.643643 1.012204 3 7 0 1.093562 0.215334 2.161938 4 6 0 1.987528 1.085362 2.906373 5 1 0 3.041810 0.852052 2.711555 6 1 0 1.808038 2.121358 2.622774 7 1 0 1.806448 0.984686 3.979231 8 6 0 -0.734607 0.577938 -1.054755 9 8 0 -0.707415 1.771203 -1.290866 10 8 0 -1.350904 -0.314480 -1.880342 11 6 0 -1.972073 0.240706 -3.055922 12 6 0 -2.598422 -0.901309 -3.828186 13 1 0 -3.080916 -0.517103 -4.730049 14 1 0 -1.844357 -1.631734 -4.127815 15 1 0 -3.352952 -1.412998 -3.227549 16 1 0 -2.714848 0.979555 -2.748460 17 1 0 -1.214190 0.762004 -3.644202 18 1 0 -0.252557 -1.167980 0.157333 19 6 0 1.112721 -1.197889 2.488951 20 1 0 0.115628 -1.624985 2.368278 21 1 0 1.808021 -1.757697 1.850756 22 1 0 1.416467 -1.323072 3.527891 23 1 0 0.597810 1.710977 0.832619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355130 0.000000 3 N 2.431291 1.353302 0.000000 4 C 3.722247 2.435003 1.452690 0.000000 5 H 4.231154 3.045989 2.122065 1.097224 0.000000 6 H 3.889308 2.535771 2.087049 1.089005 1.772347 7 H 4.481034 3.250851 2.098253 1.092680 1.775026 8 C 1.455385 2.420125 3.717633 4.833014 5.340557 9 O 2.390602 2.843987 4.193579 5.034869 5.560657 10 O 2.323008 3.576946 4.753541 6.001444 6.460825 11 C 3.656059 4.789050 6.051845 7.207000 7.666587 12 C 4.695188 5.962930 7.124551 8.386423 8.812191 13 H 5.662104 6.877903 8.090872 9.304405 9.733439 14 H 4.801973 6.099118 7.183594 8.458472 8.764748 15 H 4.801939 6.101193 7.174226 8.508086 9.016451 16 H 3.979722 4.973528 6.260992 7.355315 7.935183 17 H 3.979909 4.971145 6.271829 7.298328 7.649660 18 H 1.080040 2.147912 2.782811 4.201518 4.632217 19 C 2.922050 2.433179 1.450690 2.480476 2.823684 20 H 2.754859 2.674167 2.094207 3.337595 3.849168 21 H 3.108417 2.849932 2.121352 3.038015 3.012308 22 H 3.968094 3.315990 2.082495 2.552048 2.835367 23 H 2.088290 1.084953 2.061507 2.573551 3.200202 6 7 8 9 10 6 H 0.000000 7 H 1.769746 0.000000 8 C 4.729842 5.653620 0.000000 9 O 4.665478 5.891692 1.216703 0.000000 10 O 6.015836 6.781689 1.363022 2.260892 0.000000 11 C 7.076276 8.020232 2.376914 2.656540 1.440858 12 C 8.376652 9.160548 3.654299 4.142007 2.386371 13 H 9.215604 10.099171 4.495783 4.764224 3.339884 14 H 8.543778 9.268130 3.944350 4.573936 2.651374 15 H 8.564682 9.181829 3.942156 4.570420 2.651397 16 H 7.114096 8.105799 2.636529 2.604049 2.070869 17 H 7.089195 8.203083 2.639909 2.610267 2.070921 18 H 4.598282 4.845656 2.179395 3.308016 2.467174 19 C 3.393932 2.732366 4.373104 5.139593 5.093190 20 H 4.118751 3.502061 4.158476 5.059726 4.681764 21 H 3.955133 3.471466 4.512443 5.352601 5.097330 22 H 3.582829 2.383599 5.407550 6.107849 6.158294 23 H 2.199482 3.448112 2.573187 2.493276 3.906421 11 12 13 14 15 11 C 0.000000 12 C 1.514233 0.000000 13 H 2.146277 1.092598 0.000000 14 H 2.161318 1.091748 1.770357 0.000000 15 H 2.161254 1.091745 1.770350 1.770363 0.000000 16 H 1.091854 2.171868 2.510117 3.078831 2.522105 17 H 1.091885 2.171765 2.509949 2.522097 3.078724 18 H 3.907191 4.632339 5.684167 4.594713 4.596728 19 C 6.506238 7.332583 8.376397 7.260450 7.257195 20 H 6.104199 6.803378 7.863304 6.785338 6.587053 21 H 6.508319 7.238821 8.291428 7.007071 7.248699 22 H 7.567972 8.391013 9.437670 8.326949 8.269910 23 H 4.887407 6.225998 7.031404 6.460944 6.469367 16 17 18 19 20 16 H 0.000000 17 H 1.761152 0.000000 18 H 4.372461 4.370498 0.000000 19 C 6.842662 6.846259 2.702096 0.000000 20 H 6.401268 6.604245 2.287508 1.091406 0.000000 21 H 7.007258 6.758492 2.731561 1.097324 1.774721 22 H 7.858908 7.918764 3.764353 1.089646 1.768625 23 H 4.932829 4.921973 3.076935 3.386749 3.703970 21 22 23 21 H 0.000000 22 H 1.776230 0.000000 23 H 3.812206 4.140066 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9091325 0.4820113 0.4342318 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9059522740 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000222 -0.000026 -0.000092 Rot= 1.000000 -0.000000 0.000002 0.000002 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) = -479.925225117 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325375 -0.000057613 -0.000205683 2 6 -0.000373220 0.000027555 0.000227239 3 7 -0.000223493 0.000122331 0.000131374 4 6 0.000283187 -0.000110599 -0.000158038 5 1 -0.000008052 0.000003133 -0.000000320 6 1 -0.000001353 -0.000005041 -0.000003046 7 1 0.000001651 0.000000276 0.000002217 8 6 -0.000019921 -0.000073781 -0.000007378 9 8 0.000001900 0.000041401 -0.000006121 10 8 0.000025814 0.000019097 0.000029730 11 6 -0.000014440 0.000008277 -0.000017260 12 6 0.000003422 0.000001483 0.000003775 13 1 -0.000000493 0.000000306 -0.000001034 14 1 -0.000000163 0.000000223 -0.000000024 15 1 0.000000217 0.000001854 -0.000000082 16 1 0.000002038 -0.000000208 0.000001462 17 1 0.000001212 -0.000002281 0.000003068 18 1 0.000000816 -0.000000174 0.000002793 19 6 -0.000007101 0.000036900 -0.000000601 20 1 -0.000004232 -0.000005917 -0.000002043 21 1 0.000002013 -0.000004713 0.000000677 22 1 0.000007165 -0.000001438 -0.000003606 23 1 -0.000002340 -0.000001069 0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373220 RMS 0.000089658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350205 RMS 0.000054017 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 15 out of 31 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 1 2 3 4 5 DE= -1.50D-07 DEPred=-1.35D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.44D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00183 0.00251 0.00301 0.00578 0.00710 Eigenvalues --- 0.00819 0.01830 0.02165 0.02525 0.02898 Eigenvalues --- 0.05440 0.05512 0.05680 0.05807 0.07000 Eigenvalues --- 0.07301 0.07449 0.07574 0.07755 0.10986 Eigenvalues --- 0.11849 0.13342 0.13630 0.14027 0.15130 Eigenvalues --- 0.15999 0.16029 0.16204 0.16415 0.16796 Eigenvalues --- 0.17467 0.18358 0.19870 0.20684 0.21992 Eigenvalues --- 0.22623 0.23231 0.26096 0.27072 0.28319 Eigenvalues --- 0.30357 0.32500 0.33276 0.33644 0.34204 Eigenvalues --- 0.34454 0.34510 0.34552 0.34616 0.34644 Eigenvalues --- 0.34812 0.35017 0.35174 0.35467 0.35915 Eigenvalues --- 0.36241 0.37622 0.39233 0.46907 0.50035 Eigenvalues --- 0.59716 0.900871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.52655240D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19395 -0.14541 -0.07491 0.02637 Iteration 1 RMS(Cart)= 0.00022710 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56082 0.00001 0.00001 0.00001 0.00001 2.56084 R2 2.75028 -0.00001 -0.00002 -0.00000 -0.00002 2.75026 R3 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R4 2.55737 -0.00002 0.00002 -0.00005 -0.00003 2.55734 R5 2.05026 -0.00000 0.00001 -0.00001 -0.00000 2.05026 R6 2.74519 0.00002 0.00010 -0.00003 0.00007 2.74525 R7 2.74141 -0.00003 -0.00003 -0.00004 -0.00007 2.74134 R8 2.07345 -0.00001 -0.00003 0.00000 -0.00003 2.07342 R9 2.05792 -0.00000 0.00000 -0.00001 -0.00001 2.05791 R10 2.06487 0.00000 0.00002 -0.00001 0.00000 2.06487 R11 2.29924 0.00004 0.00002 0.00004 0.00006 2.29930 R12 2.57574 -0.00004 -0.00002 -0.00009 -0.00010 2.57563 R13 2.72283 0.00001 0.00001 0.00006 0.00007 2.72289 R14 2.86149 -0.00000 -0.00000 -0.00002 -0.00002 2.86147 R15 2.06330 -0.00000 -0.00000 -0.00001 -0.00001 2.06330 R16 2.06336 -0.00000 0.00000 -0.00001 -0.00001 2.06336 R17 2.06471 0.00000 -0.00000 0.00001 0.00000 2.06471 R18 2.06310 0.00000 0.00000 -0.00000 -0.00000 2.06310 R19 2.06310 -0.00000 0.00000 -0.00001 -0.00000 2.06310 R20 2.06246 0.00001 0.00003 -0.00000 0.00003 2.06249 R21 2.07364 0.00000 0.00001 0.00000 0.00001 2.07365 R22 2.05913 -0.00000 0.00001 -0.00002 -0.00000 2.05913 A1 2.07409 -0.00000 0.00002 -0.00001 0.00001 2.07410 A2 2.15345 -0.00000 -0.00003 -0.00001 -0.00004 2.15341 A3 2.05561 0.00000 0.00001 0.00002 0.00003 2.05564 A4 2.22893 0.00001 0.00006 -0.00004 0.00002 2.22894 A5 2.04681 -0.00000 -0.00002 -0.00000 -0.00002 2.04679 A6 2.00721 -0.00001 -0.00005 0.00004 -0.00000 2.00721 A7 2.10074 0.00001 -0.00010 0.00007 -0.00002 2.10072 A8 2.10064 0.00002 -0.00010 0.00008 -0.00001 2.10063 A9 2.04856 -0.00006 0.00017 -0.00014 0.00004 2.04860 A10 1.95300 0.00000 -0.00002 0.00002 -0.00001 1.95299 A11 1.91227 -0.00001 -0.00004 -0.00001 -0.00005 1.91222 A12 1.92409 0.00000 0.00007 -0.00004 0.00002 1.92412 A13 1.89064 0.00000 -0.00001 0.00000 -0.00000 1.89064 A14 1.89018 -0.00000 0.00001 0.00001 0.00002 1.89020 A15 1.89234 0.00000 -0.00001 0.00003 0.00001 1.89236 A16 2.21131 -0.00001 -0.00002 -0.00002 -0.00005 2.21127 A17 1.93693 0.00001 0.00001 0.00005 0.00006 1.93699 A18 2.13493 -0.00000 0.00002 -0.00003 -0.00001 2.13492 A19 2.02287 -0.00000 -0.00000 -0.00001 -0.00001 2.02286 A20 1.87951 -0.00000 -0.00002 -0.00000 -0.00002 1.87949 A21 1.90103 -0.00000 -0.00001 -0.00000 -0.00001 1.90102 A22 1.90107 -0.00000 -0.00001 -0.00004 -0.00005 1.90102 A23 1.95258 0.00000 0.00002 0.00002 0.00004 1.95262 A24 1.95240 0.00000 0.00002 0.00000 0.00002 1.95241 A25 1.87636 0.00000 0.00001 0.00001 0.00002 1.87639 A26 1.91605 0.00000 -0.00001 0.00002 0.00001 1.91605 A27 1.93783 0.00000 0.00000 -0.00000 0.00000 1.93784 A28 1.93775 -0.00000 0.00001 -0.00001 -0.00001 1.93774 A29 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A30 1.88992 0.00000 -0.00000 -0.00000 -0.00000 1.88991 A31 1.89101 0.00000 0.00000 0.00000 0.00001 1.89102 A32 1.92221 0.00001 0.00004 0.00002 0.00005 1.92227 A33 1.95438 0.00000 0.00000 0.00000 0.00001 1.95439 A34 1.90766 -0.00000 0.00006 -0.00004 0.00002 1.90768 A35 1.89118 -0.00000 -0.00003 -0.00001 -0.00004 1.89114 A36 1.89139 0.00000 0.00001 0.00002 0.00003 1.89143 A37 1.89578 -0.00001 -0.00008 0.00000 -0.00008 1.89570 D1 3.09447 0.00010 -0.00016 0.00006 -0.00010 3.09436 D2 -0.02254 -0.00010 0.00010 -0.00006 0.00004 -0.02250 D3 -0.05574 0.00010 0.00002 -0.00008 -0.00006 -0.05580 D4 3.11044 -0.00010 0.00028 -0.00020 0.00008 3.11052 D5 -0.00614 -0.00000 -0.00001 -0.00014 -0.00015 -0.00629 D6 3.13217 -0.00000 -0.00007 -0.00012 -0.00018 3.13199 D7 -3.13960 -0.00000 -0.00018 -0.00002 -0.00020 -3.13980 D8 -0.00129 -0.00000 -0.00024 0.00001 -0.00023 -0.00152 D9 2.93215 -0.00035 -0.00000 0.00000 -0.00000 2.93215 D10 0.07182 -0.00024 0.00004 -0.00004 -0.00001 0.07181 D11 -0.23355 -0.00016 -0.00026 0.00012 -0.00014 -0.23369 D12 -3.09388 -0.00005 -0.00022 0.00007 -0.00015 -3.09403 D13 -1.73817 0.00005 -0.00008 0.00014 0.00007 -1.73810 D14 0.35910 0.00005 -0.00012 0.00015 0.00002 0.35913 D15 2.44031 0.00005 -0.00012 0.00015 0.00003 2.44034 D16 1.13033 -0.00005 -0.00015 0.00022 0.00007 1.13040 D17 -3.05558 -0.00005 -0.00020 0.00022 0.00002 -3.05556 D18 -0.97437 -0.00005 -0.00020 0.00022 0.00003 -0.97435 D19 -0.85840 -0.00005 -0.00039 -0.00010 -0.00049 -0.85889 D20 1.24722 -0.00005 -0.00041 -0.00009 -0.00050 1.24672 D21 -2.93445 -0.00005 -0.00046 -0.00011 -0.00058 -2.93503 D22 2.55627 0.00005 -0.00031 -0.00017 -0.00049 2.55578 D23 -1.62130 0.00005 -0.00033 -0.00017 -0.00050 -1.62180 D24 0.48022 0.00004 -0.00039 -0.00019 -0.00058 0.47964 D25 -3.13852 0.00000 0.00007 -0.00005 0.00002 -3.13850 D26 -0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00005 D27 -3.13762 -0.00000 0.00004 0.00004 0.00008 -3.13754 D28 -1.01679 0.00000 0.00004 0.00006 0.00011 -1.01668 D29 1.02493 0.00000 0.00004 0.00006 0.00010 1.02503 D30 -3.14152 0.00000 0.00001 0.00004 0.00005 -3.14147 D31 -1.05234 0.00000 0.00001 0.00005 0.00005 -1.05229 D32 1.05255 0.00000 0.00002 0.00004 0.00006 1.05261 D33 1.05327 0.00000 0.00003 0.00003 0.00006 1.05333 D34 -3.14074 0.00000 0.00002 0.00004 0.00006 -3.14068 D35 -1.03585 0.00000 0.00003 0.00003 0.00006 -1.03579 D36 -1.05318 -0.00000 -0.00001 -0.00001 -0.00001 -1.05319 D37 1.03600 -0.00000 -0.00001 0.00000 -0.00001 1.03599 D38 3.14089 -0.00000 -0.00000 -0.00001 -0.00001 3.14088 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.265726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4554 -DE/DX = 0.0 ! ! R3 R(1,18) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R5 R(2,23) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4527 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4507 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R9 R(4,6) 1.089 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0927 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2167 -DE/DX = 0.0 ! ! R12 R(8,10) 1.363 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4409 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5142 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0919 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0914 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0973 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8367 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.3836 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.7779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7081 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.2736 -DE/DX = 0.0 ! ! A6 A(3,2,23) 115.0049 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3637 -DE/DX = 0.0 ! ! A8 A(2,3,19) 120.358 -DE/DX = 0.0 ! ! A9 A(4,3,19) 117.374 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 111.8985 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.5649 -DE/DX = 0.0 ! ! A12 A(3,4,7) 110.2424 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3256 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.2991 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4232 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.699 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9782 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.3226 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9022 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6878 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9212 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.9235 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8744 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.864 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5078 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7813 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0297 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0248 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2847 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2843 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3472 -DE/DX = 0.0 ! ! A32 A(3,19,20) 110.1348 -DE/DX = 0.0 ! ! A33 A(3,19,21) 111.9778 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.3008 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3568 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.3688 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.62 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.2999 -DE/DX = 0.0001 ! ! D2 D(8,1,2,23) -1.2915 -DE/DX = -0.0001 ! ! D3 D(18,1,2,3) -3.1935 -DE/DX = 0.0001 ! ! D4 D(18,1,2,23) 178.2151 -DE/DX = -0.0001 ! ! D5 D(2,1,8,9) -0.3515 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.4604 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.8858 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 168.0 -DE/DX = -0.0004 ! ! D10 D(1,2,3,19) 4.1151 -DE/DX = -0.0002 ! ! D11 D(23,2,3,4) -13.3815 -DE/DX = -0.0002 ! ! D12 D(23,2,3,19) -177.2664 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -99.5897 -DE/DX = 0.0001 ! ! D14 D(2,3,4,6) 20.5751 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 139.8195 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 64.7633 -DE/DX = 0.0 ! ! D17 D(19,3,4,6) -175.0719 -DE/DX = 0.0 ! ! D18 D(19,3,4,7) -55.8275 -DE/DX = 0.0 ! ! D19 D(2,3,19,20) -49.1825 -DE/DX = 0.0 ! ! D20 D(2,3,19,21) 71.4604 -DE/DX = 0.0 ! ! D21 D(2,3,19,22) -168.1317 -DE/DX = -0.0001 ! ! D22 D(4,3,19,20) 146.4635 -DE/DX = 0.0 ! ! D23 D(4,3,19,21) -92.8935 -DE/DX = 0.0 ! ! D24 D(4,3,19,22) 27.5144 -DE/DX = 0.0 ! ! D25 D(1,8,10,11) -179.824 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0024 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.7724 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.2578 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.7242 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9958 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.2945 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3066 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3478 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.951 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3498 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3427 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3585 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04334860 RMS(Int)= 0.01591500 Iteration 2 RMS(Cart)= 0.00251807 RMS(Int)= 0.01588873 Iteration 3 RMS(Cart)= 0.00002385 RMS(Int)= 0.01588872 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.01588872 Iteration 1 RMS(Cart)= 0.02541546 RMS(Int)= 0.00888433 Iteration 2 RMS(Cart)= 0.01424430 RMS(Int)= 0.00991986 Iteration 3 RMS(Cart)= 0.00798207 RMS(Int)= 0.01123643 Iteration 4 RMS(Cart)= 0.00447236 RMS(Int)= 0.01213104 Iteration 5 RMS(Cart)= 0.00250554 RMS(Int)= 0.01267016 Iteration 6 RMS(Cart)= 0.00140354 RMS(Int)= 0.01298241 Iteration 7 RMS(Cart)= 0.00078618 RMS(Int)= 0.01316027 Iteration 8 RMS(Cart)= 0.00044035 RMS(Int)= 0.01326078 Iteration 9 RMS(Cart)= 0.00024665 RMS(Int)= 0.01331734 Iteration 10 RMS(Cart)= 0.00013815 RMS(Int)= 0.01334911 Iteration 11 RMS(Cart)= 0.00007738 RMS(Int)= 0.01336693 Iteration 12 RMS(Cart)= 0.00004334 RMS(Int)= 0.01337692 Iteration 13 RMS(Cart)= 0.00002427 RMS(Int)= 0.01338252 Iteration 14 RMS(Cart)= 0.00001360 RMS(Int)= 0.01338565 Iteration 15 RMS(Cart)= 0.00000761 RMS(Int)= 0.01338741 Iteration 16 RMS(Cart)= 0.00000427 RMS(Int)= 0.01338839 Iteration 17 RMS(Cart)= 0.00000239 RMS(Int)= 0.01338894 Iteration 18 RMS(Cart)= 0.00000134 RMS(Int)= 0.01338925 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.01338943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096829 -0.113645 0.064964 2 6 0 0.627098 0.611099 0.952374 3 7 0 1.140377 0.194801 2.133481 4 6 0 1.896938 1.119133 2.961848 5 1 0 2.979367 0.961724 2.867463 6 1 0 1.672493 2.142597 2.664727 7 1 0 1.622516 0.997025 4.012842 8 6 0 -0.671675 0.561364 -1.089186 9 8 0 -0.581188 1.744489 -1.359255 10 8 0 -1.353573 -0.316468 -1.878252 11 6 0 -1.964752 0.241411 -3.057834 12 6 0 -2.669971 -0.883546 -3.786363 13 1 0 -3.147121 -0.496900 -4.690029 14 1 0 -1.964524 -1.664099 -4.078648 15 1 0 -3.440862 -1.334587 -3.158183 16 1 0 -2.658271 1.029926 -2.758090 17 1 0 -1.189719 0.702199 -3.673970 18 1 0 -0.266491 -1.175957 0.163026 19 6 0 1.173180 -1.220654 2.449451 20 1 0 0.203393 -1.675508 2.238044 21 1 0 1.938505 -1.753159 1.870084 22 1 0 1.388477 -1.347884 3.510359 23 1 0 0.707380 1.676637 0.764454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355293 0.000000 3 N 2.429934 1.353430 0.000000 4 C 3.726498 2.430757 1.453605 0.000000 5 H 4.298069 3.053469 2.123390 1.097879 0.000000 6 H 3.870387 2.523983 2.087889 1.089099 1.772987 7 H 4.446963 3.241337 2.099529 1.093072 1.776003 8 C 1.455385 2.420176 3.715303 4.829053 5.398654 9 O 2.390746 2.843968 4.191005 5.020370 5.581703 10 O 2.323065 3.577133 4.751335 6.004443 6.552095 11 C 3.656101 4.789168 6.049277 7.205527 7.750633 12 C 4.695374 5.963242 7.122229 8.390813 8.921516 13 H 5.662254 6.878161 8.088348 9.306198 9.837536 14 H 4.802262 6.099526 7.189330 8.498580 8.921068 15 H 4.802284 6.101694 7.164390 8.483374 9.099494 16 H 3.979746 4.973591 6.249370 7.312700 7.964575 17 H 3.979904 4.971135 6.278000 7.330441 7.761377 18 H 1.080235 2.148288 2.782255 4.216784 4.734897 19 C 2.919618 2.427913 1.450663 2.502194 2.863532 20 H 2.692921 2.657263 2.094499 3.346939 3.880360 21 H 3.176326 2.855118 2.121541 3.073067 3.073882 22 H 3.949712 3.310680 2.082600 2.577900 2.877245 23 H 2.083542 1.084956 2.063386 2.560156 3.177368 6 7 8 9 10 6 H 0.000000 7 H 1.769816 0.000000 8 C 4.699711 5.611043 0.000000 9 O 4.629255 5.854438 1.216927 0.000000 10 O 5.986880 6.729588 1.363157 2.261301 0.000000 11 C 7.042143 7.964541 2.376972 2.656815 1.440897 12 C 8.344525 9.098879 3.654548 4.142516 2.386498 13 H 9.180853 10.035996 4.495979 4.764650 3.339979 14 H 8.555229 9.242330 3.944747 4.574625 2.651625 15 H 8.493732 9.082831 3.942559 4.571060 2.651710 16 H 7.028549 8.010727 2.636543 2.604153 2.071021 17 H 7.102541 8.190401 2.639946 2.610476 2.071022 18 H 4.585953 4.807419 2.179562 3.308380 2.467242 19 C 3.406921 2.750308 4.370472 5.135769 5.092253 20 H 4.113179 3.508027 4.103632 5.025188 4.605977 21 H 3.984864 3.500683 4.574640 5.386188 5.191520 22 H 3.602669 2.409536 5.389366 6.095531 6.133497 23 H 2.181651 3.442582 2.565464 2.484985 3.899216 11 12 13 14 15 11 C 0.000000 12 C 1.514469 0.000000 13 H 2.146429 1.092601 0.000000 14 H 2.161719 1.091947 1.770501 0.000000 15 H 2.161652 1.091934 1.770467 1.770708 0.000000 16 H 1.092050 2.172293 2.510490 3.079437 2.522587 17 H 1.092073 2.172179 2.510306 2.522588 3.079314 18 H 3.907296 4.632483 5.684302 4.594932 4.596980 19 C 6.504955 7.332723 8.376216 7.256577 7.262777 20 H 6.035045 6.721377 7.785452 6.678368 6.520437 21 H 6.595309 7.347767 8.395049 7.115404 7.375382 22 H 7.543949 8.362342 9.409686 8.302749 8.233599 23 H 4.879555 6.218599 7.023733 6.461829 6.454647 16 17 18 19 20 16 H 0.000000 17 H 1.761501 0.000000 18 H 4.372580 4.370624 0.000000 19 C 6.845700 6.839366 2.702293 0.000000 20 H 6.361592 6.522742 2.185416 1.091820 0.000000 21 H 7.091961 6.822837 2.847668 1.097702 1.775397 22 H 7.830939 7.903450 3.738063 1.089985 1.769335 23 H 4.914688 4.924238 3.073668 3.383855 3.696261 21 22 23 21 H 0.000000 22 H 1.776874 0.000000 23 H 3.808095 4.141451 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9058608 0.4824366 0.4341678 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8658747882 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.17D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.037942 -0.016218 -0.021168 Rot= 0.999964 0.004136 -0.000565 0.007352 Ang= 0.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.923990704 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003536469 -0.001283914 -0.003225026 2 6 -0.011345869 0.002320869 0.005595861 3 7 0.001626710 0.001627136 -0.004087387 4 6 0.003002895 -0.002996648 -0.000284989 5 1 -0.000324897 0.000191586 0.000613277 6 1 -0.000160393 -0.000476055 0.000013277 7 1 -0.000101936 -0.000062667 -0.000249010 8 6 0.001476030 -0.000455421 -0.000446151 9 8 -0.000269012 -0.000000401 0.000050608 10 8 -0.000208484 0.000158953 0.000061294 11 6 -0.000171843 0.000038922 0.000084447 12 6 0.000038362 -0.000011534 0.000062943 13 1 0.000001301 -0.000005008 -0.000006098 14 1 -0.000078017 0.000095554 0.000047861 15 1 0.000094395 0.000052280 -0.000059219 16 1 0.000055755 -0.000086895 -0.000092507 17 1 -0.000075943 -0.000061281 0.000082614 18 1 0.000226974 0.000234283 -0.000604477 19 6 0.000689375 0.000702418 0.002496264 20 1 0.000384452 0.000151236 0.000731838 21 1 -0.000478147 0.000420039 0.000146803 22 1 0.000006233 -0.000230238 -0.000085304 23 1 0.002075589 -0.000323216 -0.000846917 ------------------------------------------------------------------- Cartesian Forces: Max 0.011345869 RMS 0.001894883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005636425 RMS 0.001130666 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00182 0.00251 0.00301 0.00578 0.00712 Eigenvalues --- 0.00820 0.01831 0.02164 0.02527 0.02898 Eigenvalues --- 0.05440 0.05511 0.05679 0.05808 0.07000 Eigenvalues --- 0.07300 0.07450 0.07572 0.07756 0.10986 Eigenvalues --- 0.11844 0.13332 0.13628 0.13994 0.15077 Eigenvalues --- 0.15999 0.16028 0.16203 0.16425 0.16735 Eigenvalues --- 0.17484 0.18364 0.19847 0.20669 0.21963 Eigenvalues --- 0.22607 0.23222 0.26053 0.27035 0.28319 Eigenvalues --- 0.30357 0.32506 0.33278 0.33652 0.34202 Eigenvalues --- 0.34453 0.34510 0.34552 0.34616 0.34644 Eigenvalues --- 0.34812 0.35016 0.35172 0.35465 0.35925 Eigenvalues --- 0.36238 0.37643 0.39263 0.46909 0.50042 Eigenvalues --- 0.59713 0.900861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17092246D-03 EMin= 1.81529259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03978281 RMS(Int)= 0.00155871 Iteration 2 RMS(Cart)= 0.00183216 RMS(Int)= 0.00048834 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00048833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048833 Iteration 1 RMS(Cart)= 0.00022119 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00012414 RMS(Int)= 0.00008681 Iteration 3 RMS(Cart)= 0.00006968 RMS(Int)= 0.00009837 Iteration 4 RMS(Cart)= 0.00003911 RMS(Int)= 0.00010625 Iteration 5 RMS(Cart)= 0.00002195 RMS(Int)= 0.00011101 Iteration 6 RMS(Cart)= 0.00001232 RMS(Int)= 0.00011378 Iteration 7 RMS(Cart)= 0.00000691 RMS(Int)= 0.00011536 Iteration 8 RMS(Cart)= 0.00000388 RMS(Int)= 0.00011625 Iteration 9 RMS(Cart)= 0.00000218 RMS(Int)= 0.00011675 Iteration 10 RMS(Cart)= 0.00000122 RMS(Int)= 0.00011704 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56113 0.00089 0.00000 0.00279 0.00279 2.56392 R2 2.75028 -0.00030 0.00000 -0.00307 -0.00307 2.74721 R3 2.04135 -0.00032 0.00000 -0.00039 -0.00039 2.04096 R4 2.55761 0.00135 0.00000 -0.00726 -0.00726 2.55035 R5 2.05027 -0.00002 0.00000 -0.00013 -0.00013 2.05014 R6 2.74691 -0.00082 0.00000 -0.00540 -0.00540 2.74152 R7 2.74136 -0.00029 0.00000 -0.00161 -0.00161 2.73974 R8 2.07469 -0.00040 0.00000 -0.00241 -0.00241 2.07228 R9 2.05810 -0.00042 0.00000 -0.00108 -0.00108 2.05702 R10 2.06561 -0.00021 0.00000 0.00093 0.00093 2.06654 R11 2.29966 -0.00003 0.00000 0.00067 0.00067 2.30033 R12 2.57599 -0.00005 0.00000 0.00108 0.00108 2.57707 R13 2.72290 -0.00003 0.00000 -0.00066 -0.00066 2.72225 R14 2.86193 -0.00014 0.00000 -0.00034 -0.00034 2.86159 R15 2.06367 -0.00012 0.00000 -0.00033 -0.00033 2.06335 R16 2.06372 -0.00013 0.00000 -0.00036 -0.00036 2.06336 R17 2.06472 0.00000 0.00000 0.00002 0.00002 2.06474 R18 2.06348 -0.00013 0.00000 -0.00035 -0.00035 2.06313 R19 2.06346 -0.00012 0.00000 -0.00033 -0.00033 2.06313 R20 2.06324 -0.00055 0.00000 0.00088 0.00088 2.06412 R21 2.07436 -0.00061 0.00000 -0.00246 -0.00246 2.07189 R22 2.05977 -0.00005 0.00000 -0.00095 -0.00095 2.05882 A1 2.07397 -0.00031 0.00000 -0.00159 -0.00160 2.07237 A2 2.15356 0.00056 0.00000 0.00057 0.00055 2.15411 A3 2.05563 -0.00025 0.00000 0.00095 0.00094 2.05657 A4 2.22622 0.00267 0.00000 0.00590 0.00471 2.23093 A5 2.03901 -0.00064 0.00000 0.00579 0.00462 2.04364 A6 2.00995 -0.00152 0.00000 -0.00099 -0.00219 2.00775 A7 2.09336 0.00192 0.00000 0.02424 0.02219 2.11556 A8 2.09298 0.00365 0.00000 0.01504 0.01294 2.10592 A9 2.07666 -0.00564 0.00000 -0.01655 -0.01885 2.05781 A10 1.95302 0.00091 0.00000 -0.00021 -0.00021 1.95281 A11 1.91223 -0.00043 0.00000 0.00005 0.00005 1.91228 A12 1.92435 -0.00043 0.00000 0.00295 0.00295 1.92730 A13 1.89069 0.00005 0.00000 -0.00033 -0.00033 1.89036 A14 1.89038 -0.00025 0.00000 -0.00197 -0.00197 1.88840 A15 1.89183 0.00014 0.00000 -0.00057 -0.00058 1.89126 A16 2.21123 0.00008 0.00000 0.00067 0.00067 2.21189 A17 1.93687 0.00008 0.00000 0.00046 0.00045 1.93732 A18 2.13509 -0.00016 0.00000 -0.00111 -0.00112 2.13397 A19 2.02275 0.00001 0.00000 0.00006 0.00006 2.02282 A20 1.87940 0.00001 0.00000 -0.00010 -0.00010 1.87930 A21 1.90099 0.00005 0.00000 0.00043 0.00043 1.90143 A22 1.90097 -0.00003 0.00000 0.00043 0.00043 1.90140 A23 1.95267 -0.00004 0.00000 -0.00033 -0.00033 1.95234 A24 1.95248 0.00000 0.00000 -0.00021 -0.00021 1.95227 A25 1.87643 0.00001 0.00000 -0.00018 -0.00018 1.87624 A26 1.91597 0.00002 0.00000 0.00015 0.00015 1.91612 A27 1.93789 -0.00002 0.00000 -0.00009 -0.00009 1.93780 A28 1.93781 -0.00002 0.00000 -0.00005 -0.00005 1.93777 A29 1.88989 0.00000 0.00000 0.00004 0.00004 1.88993 A30 1.88986 0.00001 0.00000 0.00009 0.00009 1.88995 A31 1.89106 0.00001 0.00000 -0.00015 -0.00015 1.89092 A32 1.92222 0.00032 0.00000 0.00499 0.00499 1.92721 A33 1.95427 -0.00030 0.00000 -0.00312 -0.00311 1.95115 A34 1.90748 0.00027 0.00000 0.00164 0.00164 1.90912 A35 1.89124 0.00012 0.00000 -0.00136 -0.00136 1.88988 A36 1.89155 -0.00042 0.00000 -0.00139 -0.00140 1.89015 A37 1.89587 -0.00001 0.00000 -0.00083 -0.00083 1.89504 D1 3.03516 0.00258 0.00000 0.06193 0.06231 3.09747 D2 0.03668 -0.00179 0.00000 -0.03314 -0.03352 0.00316 D3 -0.11500 0.00212 0.00000 0.05245 0.05283 -0.06217 D4 -3.11348 -0.00225 0.00000 -0.04262 -0.04300 3.12671 D5 -0.00629 -0.00038 0.00000 0.00396 0.00396 -0.00233 D6 3.13199 0.00023 0.00000 0.00900 0.00900 3.14099 D7 -3.13980 0.00005 0.00000 0.01291 0.01291 -3.12689 D8 -0.00152 0.00066 0.00000 0.01795 0.01795 0.01644 D9 3.14159 -0.00479 0.00000 0.00000 0.00000 -3.14159 D10 0.21661 -0.00373 0.00000 -0.11828 -0.11989 0.09673 D11 -0.14109 -0.00043 0.00000 0.09419 0.09463 -0.04646 D12 -3.06607 0.00063 0.00000 -0.02409 -0.02526 -3.09132 D13 -1.76711 -0.00026 0.00000 -0.13807 -0.13778 -1.90489 D14 0.33022 0.00010 0.00000 -0.13859 -0.13830 0.19192 D15 2.41093 -0.00026 0.00000 -0.13745 -0.13716 2.27377 D16 1.15989 -0.00017 0.00000 -0.01704 -0.01733 1.14256 D17 -3.02597 0.00019 0.00000 -0.01755 -0.01784 -3.04382 D18 -0.94526 -0.00016 0.00000 -0.01642 -0.01671 -0.96197 D19 -0.82968 -0.00042 0.00000 -0.00146 -0.00206 -0.83174 D20 1.27593 -0.00025 0.00000 -0.00183 -0.00244 1.27349 D21 -2.90581 -0.00026 0.00000 -0.00377 -0.00438 -2.91019 D22 2.52647 -0.00030 0.00000 -0.12362 -0.12301 2.40346 D23 -1.65111 -0.00012 0.00000 -0.12399 -0.12339 -1.77450 D24 0.45033 -0.00014 0.00000 -0.12593 -0.12533 0.32500 D25 -3.13850 -0.00045 0.00000 -0.00608 -0.00608 3.13861 D26 -0.00005 0.00013 0.00000 -0.00130 -0.00130 -0.00135 D27 -3.13754 -0.00000 0.00000 -0.00112 -0.00112 -3.13867 D28 -1.01669 -0.00001 0.00000 -0.00132 -0.00132 -1.01801 D29 1.02503 0.00000 0.00000 -0.00106 -0.00106 1.02397 D30 -3.14147 0.00003 0.00000 -0.00022 -0.00022 3.14150 D31 -1.05234 0.00003 0.00000 -0.00013 -0.00013 -1.05248 D32 1.05269 0.00002 0.00000 -0.00041 -0.00041 1.05228 D33 1.05338 -0.00002 0.00000 -0.00050 -0.00050 1.05289 D34 -3.14068 -0.00001 0.00000 -0.00041 -0.00041 -3.14109 D35 -1.03565 -0.00003 0.00000 -0.00069 -0.00069 -1.03633 D36 -1.05327 -0.00000 0.00000 0.00012 0.00012 -1.05316 D37 1.03585 0.00000 0.00000 0.00020 0.00020 1.03606 D38 3.14088 -0.00001 0.00000 -0.00007 -0.00007 3.14081 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.159226 0.001800 NO RMS Displacement 0.040088 0.001200 NO Predicted change in Energy=-6.732894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101639 -0.112053 0.060782 2 6 0 0.605307 0.619562 0.958439 3 7 0 1.176053 0.195432 2.105503 4 6 0 1.905083 1.108877 2.965042 5 1 0 2.984696 0.917936 2.942262 6 1 0 1.731964 2.132871 2.638918 7 1 0 1.563308 1.014370 3.999517 8 6 0 -0.679928 0.562374 -1.089934 9 8 0 -0.604497 1.748642 -1.352333 10 8 0 -1.352555 -0.317864 -1.885238 11 6 0 -1.972940 0.241690 -3.058782 12 6 0 -2.663859 -0.886364 -3.795797 13 1 0 -3.147906 -0.498657 -4.695342 14 1 0 -1.948351 -1.654462 -4.095819 15 1 0 -3.427129 -1.353378 -3.170289 16 1 0 -2.676763 1.017923 -2.751713 17 1 0 -1.205639 0.718233 -3.672271 18 1 0 -0.246613 -1.178960 0.145385 19 6 0 1.179028 -1.211994 2.453488 20 1 0 0.182316 -1.639125 2.322303 21 1 0 1.881896 -1.782694 1.835129 22 1 0 1.464939 -1.325471 3.498644 23 1 0 0.697974 1.683112 0.765412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356769 0.000000 3 N 2.430623 1.349590 0.000000 4 C 3.735281 2.440348 1.450750 0.000000 5 H 4.346179 3.112246 2.119757 1.096605 0.000000 6 H 3.879248 2.526553 2.085004 1.088527 1.771277 7 H 4.422047 3.212754 2.099503 1.093563 1.774100 8 C 1.453760 2.418871 3.713507 4.839812 5.460266 9 O 2.389968 2.842203 4.188013 5.034582 5.658262 10 O 2.322530 3.577498 4.752194 6.014400 6.606339 11 C 3.654940 4.788342 6.048813 7.216476 7.813322 12 C 4.694436 5.963055 7.123240 8.400307 8.975696 13 H 5.661266 6.877665 8.088874 9.316563 9.896896 14 H 4.802781 6.102285 7.186126 8.505337 8.971442 15 H 4.799958 6.099134 7.170919 8.493378 9.145144 16 H 3.977215 4.969498 6.254057 7.326860 8.030160 17 H 3.980437 4.973202 6.271240 7.340512 7.832678 18 H 1.080030 2.149769 2.784779 4.220718 4.760342 19 C 2.928314 2.432884 1.449810 2.485013 2.834774 20 H 2.743548 2.672211 2.097645 3.306442 3.843989 21 H 3.142254 2.858164 2.117616 3.104581 3.120147 22 H 3.968053 3.312818 2.082653 2.530714 2.766243 23 H 2.087702 1.084889 2.058542 2.573952 3.248580 6 7 8 9 10 6 H 0.000000 7 H 1.769384 0.000000 8 C 4.710417 5.580226 0.000000 9 O 4.640772 5.820724 1.217282 0.000000 10 O 5.999029 6.701301 1.363728 2.261422 0.000000 11 C 7.054549 7.932318 2.377200 2.656221 1.440550 12 C 8.357308 9.069104 3.654657 4.141829 2.385989 13 H 9.193990 10.004267 4.496184 4.763927 3.339559 14 H 8.558347 9.218941 3.944440 4.573159 2.651063 15 H 8.515695 9.050790 3.942727 4.571078 2.650944 16 H 7.052580 7.972284 2.637496 2.605092 2.070902 17 H 7.103648 8.161562 2.639911 2.608683 2.070886 18 H 4.593550 4.789659 2.178536 3.307884 2.467392 19 C 3.395328 2.737622 4.377207 5.141070 5.102247 20 H 4.090185 3.429464 4.151316 5.059544 4.669578 21 H 4.000026 3.551005 4.540736 5.367718 5.142814 22 H 3.573593 2.394871 5.405504 6.104484 6.159524 23 H 2.186652 3.414009 2.568458 2.487080 3.903142 11 12 13 14 15 11 C 0.000000 12 C 1.514288 0.000000 13 H 2.146390 1.092612 0.000000 14 H 2.161353 1.091760 1.770380 0.000000 15 H 2.161329 1.091762 1.770396 1.770323 0.000000 16 H 1.091877 2.171771 2.509918 3.078774 2.522167 17 H 1.091885 2.171727 2.509960 2.522042 3.078730 18 H 3.907063 4.632667 5.684449 4.594543 4.597804 19 C 6.514079 7.343526 8.386715 7.271156 7.270732 20 H 6.094150 6.789587 7.851012 6.762563 6.578625 21 H 6.550440 7.292093 8.342345 7.061401 7.309191 22 H 7.568015 8.393370 9.439459 8.332746 8.270900 23 H 4.882206 6.221635 7.026431 6.463281 6.459604 16 17 18 19 20 16 H 0.000000 17 H 1.761093 0.000000 18 H 4.373226 4.369619 0.000000 19 C 6.850823 6.851083 2.713095 0.000000 20 H 6.401552 6.589269 2.265988 1.092285 0.000000 21 H 7.047266 6.791095 2.783933 1.096399 1.773845 22 H 7.855709 7.920274 3.767655 1.089483 1.768412 23 H 4.919501 4.924201 3.077033 3.385654 3.705006 21 22 23 21 H 0.000000 22 H 1.774877 0.000000 23 H 3.815466 4.136468 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9271936 0.4812606 0.4333944 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8304138191 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.21D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000736 0.002250 -0.005864 Rot= 0.999996 -0.001314 -0.000758 -0.002216 Ang= -0.31 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 Symmetry not 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) = -479.924715433 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002772684 -0.000533527 -0.000753769 2 6 -0.003971567 0.001343979 0.000860787 3 7 0.000152836 -0.000601948 0.000308792 4 6 0.001747174 0.000112496 -0.000465014 5 1 -0.000154156 -0.000172209 -0.000003550 6 1 0.000053896 0.000134010 -0.000048247 7 1 -0.000106461 0.000178959 0.000031484 8 6 -0.000107459 0.000225030 -0.000391161 9 8 -0.000034182 -0.000223122 0.000005196 10 8 0.000099909 0.000120176 0.000115437 11 6 -0.000021007 -0.000017657 -0.000008194 12 6 -0.000006235 0.000011020 -0.000019932 13 1 -0.000003750 -0.000005590 -0.000005308 14 1 0.000001179 0.000002755 0.000001499 15 1 0.000001749 0.000007093 0.000000752 16 1 -0.000003618 0.000005849 0.000003660 17 1 0.000007148 0.000002106 -0.000001812 18 1 -0.000032914 0.000029391 -0.000009111 19 6 -0.000294118 -0.000655464 0.000483882 20 1 -0.000050464 -0.000010828 0.000200970 21 1 -0.000135318 0.000096731 -0.000108956 22 1 0.000087521 -0.000051578 -0.000091432 23 1 -0.000002845 0.000002326 -0.000105971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971567 RMS 0.000680101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324042 RMS 0.000408276 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.25D-04 DEPred=-6.73D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0010D+00 1.1201D+00 Trust test= 1.08D+00 RLast= 3.73D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00251 0.00308 0.00578 0.00694 Eigenvalues --- 0.00799 0.01832 0.02165 0.02578 0.02897 Eigenvalues --- 0.05441 0.05513 0.05680 0.05807 0.06993 Eigenvalues --- 0.07308 0.07454 0.07559 0.07754 0.10981 Eigenvalues --- 0.11882 0.13321 0.13629 0.14022 0.15111 Eigenvalues --- 0.15999 0.16029 0.16208 0.16435 0.16733 Eigenvalues --- 0.17547 0.18432 0.19804 0.20797 0.21969 Eigenvalues --- 0.22637 0.23217 0.26271 0.26951 0.28319 Eigenvalues --- 0.30357 0.32520 0.33337 0.33658 0.34205 Eigenvalues --- 0.34465 0.34512 0.34552 0.34617 0.34643 Eigenvalues --- 0.34824 0.35009 0.35178 0.35464 0.35931 Eigenvalues --- 0.36227 0.38027 0.39702 0.46682 0.50046 Eigenvalues --- 0.59822 0.900891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93651598D-04 EMin= 1.56842512D-03 Quartic linear search produced a step of 0.30563. Iteration 1 RMS(Cart)= 0.05243724 RMS(Int)= 0.00255718 Iteration 2 RMS(Cart)= 0.00272997 RMS(Int)= 0.00028023 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00028019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028019 Iteration 1 RMS(Cart)= 0.00006381 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00003585 RMS(Int)= 0.00002497 Iteration 3 RMS(Cart)= 0.00002015 RMS(Int)= 0.00002830 Iteration 4 RMS(Cart)= 0.00001132 RMS(Int)= 0.00003057 Iteration 5 RMS(Cart)= 0.00000636 RMS(Int)= 0.00003195 Iteration 6 RMS(Cart)= 0.00000357 RMS(Int)= 0.00003275 Iteration 7 RMS(Cart)= 0.00000201 RMS(Int)= 0.00003320 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003346 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56392 -0.00049 0.00085 -0.00099 -0.00014 2.56378 R2 2.74721 0.00032 -0.00094 0.00110 0.00016 2.74737 R3 2.04096 -0.00003 -0.00012 0.00022 0.00011 2.04107 R4 2.55035 0.00112 -0.00222 0.00171 -0.00051 2.54984 R5 2.05014 0.00002 -0.00004 -0.00028 -0.00031 2.04983 R6 2.74152 0.00065 -0.00165 0.00308 0.00143 2.74295 R7 2.73974 0.00072 -0.00049 0.00166 0.00117 2.74091 R8 2.07228 -0.00012 -0.00074 -0.00151 -0.00224 2.07004 R9 2.05702 0.00013 -0.00033 0.00011 -0.00022 2.05679 R10 2.06654 0.00005 0.00028 0.00129 0.00157 2.06811 R11 2.30033 -0.00022 0.00020 0.00023 0.00044 2.30077 R12 2.57707 -0.00017 0.00033 -0.00168 -0.00135 2.57572 R13 2.72225 0.00004 -0.00020 0.00104 0.00084 2.72308 R14 2.86159 0.00000 -0.00010 -0.00015 -0.00025 2.86133 R15 2.06335 0.00001 -0.00010 -0.00000 -0.00010 2.06325 R16 2.06336 0.00001 -0.00011 0.00000 -0.00011 2.06326 R17 2.06474 0.00000 0.00001 0.00007 0.00008 2.06481 R18 2.06313 -0.00000 -0.00011 0.00006 -0.00005 2.06308 R19 2.06313 -0.00000 -0.00010 -0.00000 -0.00010 2.06303 R20 2.06412 0.00003 0.00027 0.00213 0.00240 2.06652 R21 2.07189 -0.00008 -0.00075 -0.00022 -0.00098 2.07092 R22 2.05882 -0.00006 -0.00029 -0.00099 -0.00128 2.05755 A1 2.07237 0.00003 -0.00049 0.00143 0.00094 2.07330 A2 2.15411 0.00001 0.00017 -0.00216 -0.00199 2.15212 A3 2.05657 -0.00004 0.00029 0.00082 0.00110 2.05767 A4 2.23093 -0.00017 0.00144 -0.00729 -0.00636 2.22457 A5 2.04364 0.00005 0.00141 0.00272 0.00363 2.04727 A6 2.00775 0.00017 -0.00067 0.00468 0.00350 2.01126 A7 2.11556 -0.00039 0.00678 0.00034 0.00570 2.12126 A8 2.10592 0.00031 0.00395 -0.00671 -0.00419 2.10173 A9 2.05781 0.00005 -0.00576 0.00940 0.00219 2.06000 A10 1.95281 -0.00024 -0.00006 -0.00550 -0.00556 1.94725 A11 1.91228 0.00008 0.00001 -0.00158 -0.00157 1.91070 A12 1.92730 0.00013 0.00090 0.00581 0.00671 1.93401 A13 1.89036 0.00007 -0.00010 -0.00048 -0.00060 1.88976 A14 1.88840 0.00007 -0.00060 0.00212 0.00152 1.88993 A15 1.89126 -0.00010 -0.00018 -0.00031 -0.00049 1.89077 A16 2.21189 0.00005 0.00020 -0.00075 -0.00055 2.21134 A17 1.93732 0.00001 0.00014 0.00094 0.00108 1.93840 A18 2.13397 -0.00006 -0.00034 -0.00019 -0.00053 2.13344 A19 2.02282 -0.00002 0.00002 -0.00032 -0.00030 2.02252 A20 1.87930 0.00004 -0.00003 0.00010 0.00007 1.87937 A21 1.90143 -0.00001 0.00013 -0.00015 -0.00002 1.90141 A22 1.90140 -0.00002 0.00013 -0.00076 -0.00063 1.90077 A23 1.95234 -0.00001 -0.00010 0.00049 0.00039 1.95273 A24 1.95227 -0.00001 -0.00006 0.00004 -0.00003 1.95225 A25 1.87624 0.00000 -0.00006 0.00024 0.00019 1.87643 A26 1.91612 0.00001 0.00005 0.00020 0.00025 1.91637 A27 1.93780 -0.00000 -0.00003 -0.00001 -0.00004 1.93777 A28 1.93777 -0.00001 -0.00001 -0.00024 -0.00025 1.93752 A29 1.88993 -0.00000 0.00001 -0.00003 -0.00002 1.88991 A30 1.88995 -0.00000 0.00003 -0.00004 -0.00001 1.88994 A31 1.89092 0.00001 -0.00004 0.00011 0.00007 1.89098 A32 1.92721 0.00009 0.00153 0.00119 0.00272 1.92992 A33 1.95115 -0.00017 -0.00095 -0.00173 -0.00268 1.94847 A34 1.90912 0.00008 0.00050 0.00003 0.00052 1.90964 A35 1.88988 0.00004 -0.00042 -0.00096 -0.00137 1.88851 A36 1.89015 -0.00008 -0.00043 0.00210 0.00167 1.89182 A37 1.89504 0.00004 -0.00025 -0.00054 -0.00080 1.89425 D1 3.09747 0.00083 0.01904 0.00529 0.02445 3.12192 D2 0.00316 -0.00068 -0.01025 0.00230 -0.00805 -0.00489 D3 -0.06217 0.00080 0.01615 0.01148 0.02774 -0.03443 D4 3.12671 -0.00071 -0.01314 0.00849 -0.00476 3.12194 D5 -0.00233 -0.00001 0.00121 -0.00251 -0.00129 -0.00362 D6 3.14099 -0.00001 0.00275 -0.00487 -0.00212 3.13887 D7 -3.12689 0.00002 0.00395 -0.00831 -0.00437 -3.13126 D8 0.01644 0.00002 0.00549 -0.01068 -0.00520 0.01124 D9 -3.14159 -0.00232 0.00000 0.00000 -0.00000 -3.14159 D10 0.09673 -0.00195 -0.03664 -0.03804 -0.07513 0.02160 D11 -0.04646 -0.00085 0.02892 0.00290 0.03194 -0.01452 D12 -3.09132 -0.00047 -0.00772 -0.03514 -0.04319 -3.13451 D13 -1.90489 0.00006 -0.04211 -0.07801 -0.12016 -2.02504 D14 0.19192 0.00005 -0.04227 -0.08322 -0.12551 0.06641 D15 2.27377 0.00005 -0.04192 -0.08101 -0.12295 2.15081 D16 1.14256 -0.00029 -0.00530 -0.04184 -0.04711 1.09545 D17 -3.04382 -0.00031 -0.00545 -0.04704 -0.05247 -3.09628 D18 -0.96197 -0.00030 -0.00511 -0.04483 -0.04991 -1.01188 D19 -0.83174 -0.00034 -0.00063 -0.06843 -0.06934 -0.90108 D20 1.27349 -0.00034 -0.00075 -0.06999 -0.07102 1.20247 D21 -2.91019 -0.00035 -0.00134 -0.07176 -0.07339 -2.98358 D22 2.40346 0.00005 -0.03760 -0.10479 -0.14209 2.26137 D23 -1.77450 0.00005 -0.03771 -0.10635 -0.14377 -1.91827 D24 0.32500 0.00004 -0.03831 -0.10812 -0.14614 0.17886 D25 3.13861 -0.00000 -0.00186 0.00275 0.00089 3.13950 D26 -0.00135 -0.00000 -0.00040 0.00050 0.00011 -0.00124 D27 -3.13867 -0.00000 -0.00034 0.00083 0.00049 -3.13818 D28 -1.01801 0.00001 -0.00040 0.00139 0.00099 -1.01702 D29 1.02397 -0.00000 -0.00032 0.00117 0.00085 1.02482 D30 3.14150 0.00000 -0.00007 0.00103 0.00097 -3.14072 D31 -1.05248 0.00000 -0.00004 0.00112 0.00108 -1.05139 D32 1.05228 0.00000 -0.00013 0.00110 0.00097 1.05325 D33 1.05289 -0.00000 -0.00015 0.00087 0.00072 1.05360 D34 -3.14109 -0.00000 -0.00013 0.00096 0.00083 -3.14025 D35 -1.03633 -0.00000 -0.00021 0.00093 0.00072 -1.03561 D36 -1.05316 0.00000 0.00004 0.00018 0.00022 -1.05294 D37 1.03606 0.00000 0.00006 0.00027 0.00034 1.03639 D38 3.14081 0.00000 -0.00002 0.00025 0.00023 3.14104 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.206733 0.001800 NO RMS Displacement 0.052587 0.001200 NO Predicted change in Energy=-1.461837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096100 -0.104813 0.060901 2 6 0 0.599032 0.632351 0.963121 3 7 0 1.199681 0.196873 2.090171 4 6 0 1.914241 1.104533 2.969048 5 1 0 2.981788 0.863383 3.015221 6 1 0 1.810115 2.123427 2.600748 7 1 0 1.508488 1.062429 3.984574 8 6 0 -0.690260 0.567140 -1.083265 9 8 0 -0.639127 1.757138 -1.335516 10 8 0 -1.345513 -0.318668 -1.885635 11 6 0 -1.977934 0.239520 -3.053937 12 6 0 -2.647542 -0.894837 -3.800609 13 1 0 -3.139114 -0.508785 -4.696828 14 1 0 -1.917736 -1.646684 -4.107192 15 1 0 -3.401642 -1.381376 -3.178967 16 1 0 -2.695964 0.999474 -2.739322 17 1 0 -1.220090 0.735858 -3.663373 18 1 0 -0.222068 -1.174597 0.140157 19 6 0 1.168701 -1.209794 2.442408 20 1 0 0.143399 -1.589361 2.419034 21 1 0 1.772498 -1.812104 1.754215 22 1 0 1.560080 -1.339245 3.450162 23 1 0 0.679814 1.698137 0.778190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356695 0.000000 3 N 2.426520 1.349319 0.000000 4 C 3.736483 2.444683 1.451505 0.000000 5 H 4.374791 3.153096 2.115622 1.095418 0.000000 6 H 3.879373 2.524253 2.084449 1.088408 1.769834 7 H 4.396859 3.184534 2.105543 1.094396 1.774789 8 C 1.453844 2.419550 3.712097 4.847005 5.510832 9 O 2.389922 2.842871 4.189389 5.047262 5.730509 10 O 2.322880 3.577863 4.748771 6.018259 6.643881 11 C 3.655418 4.788718 6.046561 7.223130 7.862742 12 C 4.695237 5.963695 7.119989 8.404498 9.013114 13 H 5.662077 6.878295 8.086189 9.322277 9.941025 14 H 4.802992 6.102147 7.178043 8.504494 9.001919 15 H 4.801351 6.100605 7.171252 8.499203 9.173608 16 H 3.977436 4.969896 6.256535 7.338292 8.085181 17 H 3.979988 4.972360 6.264908 7.344996 7.891492 18 H 1.080086 2.148613 2.775762 4.214365 4.762777 19 C 2.914151 2.430291 1.450429 2.487829 2.813088 20 H 2.796789 2.695049 2.101075 3.270392 3.798400 21 H 3.045293 2.824574 2.115887 3.162702 3.195426 22 H 3.969111 3.316049 2.083056 2.515741 2.657442 23 H 2.089779 1.084723 2.060425 2.583803 3.316656 6 7 8 9 10 6 H 0.000000 7 H 1.769652 0.000000 8 C 4.716551 5.546422 0.000000 9 O 4.650499 5.779121 1.217515 0.000000 10 O 6.004119 6.671739 1.363015 2.260659 0.000000 11 C 7.062144 7.897655 2.376760 2.654908 1.440992 12 C 8.364089 9.039499 3.654078 4.140456 2.386289 13 H 9.202066 9.971743 4.495813 4.762641 3.340053 14 H 8.550268 9.195379 3.943584 4.571983 2.650733 15 H 8.535290 9.022078 3.942116 4.569471 2.651363 16 H 7.077032 7.930458 2.636720 2.602942 2.071232 17 H 7.095542 8.126677 2.639346 2.607575 2.070775 18 H 4.589253 4.772699 2.179360 3.308567 2.469529 19 C 3.398065 2.767080 4.363897 5.132606 5.084027 20 H 4.073789 3.368438 4.196615 5.089995 4.728815 21 H 4.025722 3.647896 4.447164 5.301120 5.020045 22 H 3.574090 2.460954 5.408354 6.109568 6.160745 23 H 2.186361 3.372199 2.573183 2.492156 3.907097 11 12 13 14 15 11 C 0.000000 12 C 1.514153 0.000000 13 H 2.146483 1.092652 0.000000 14 H 2.161189 1.091734 1.770381 0.000000 15 H 2.160991 1.091708 1.770378 1.770301 0.000000 16 H 1.091824 2.171885 2.510588 3.078775 2.521848 17 H 1.091830 2.171547 2.509944 2.521942 3.078393 18 H 3.909606 4.635819 5.687607 4.597622 4.600981 19 C 6.497048 7.323808 8.367638 7.253567 7.246884 20 H 6.148029 6.852420 7.910627 6.844209 6.629343 21 H 6.433757 7.157807 8.212097 6.928297 7.161951 22 H 7.570557 8.394954 9.441691 8.324862 8.280447 23 H 4.886346 6.225769 7.030685 6.465451 6.465352 16 17 18 19 20 16 H 0.000000 17 H 1.761127 0.000000 18 H 4.374717 4.371810 0.000000 19 C 6.831313 6.839039 2.689952 0.000000 20 H 6.432160 6.652926 2.344968 1.093555 0.000000 21 H 6.932821 6.693128 2.643841 1.095882 1.773574 22 H 7.867225 7.914403 3.762884 1.088808 1.769963 23 H 4.925129 4.925758 3.077836 3.385956 3.713186 21 22 23 21 H 0.000000 22 H 1.773402 0.000000 23 H 3.803732 4.140048 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9246146 0.4817873 0.4337648 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9162146157 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.17D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001157 0.004179 -0.000611 Rot= 0.999993 -0.001834 -0.000586 -0.003121 Ang= -0.42 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 Symmetry not 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) = -479.924900657 A.U. after 10 cycles NFock= 10 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309115 -0.000212730 -0.000341428 2 6 -0.001189417 0.000515630 0.000023506 3 7 -0.000051134 -0.000433440 0.000814808 4 6 0.000420040 0.000275118 -0.000526546 5 1 -0.000039371 -0.000224722 -0.000113857 6 1 0.000066846 0.000221876 -0.000028322 7 1 0.000010433 0.000071834 0.000035786 8 6 0.000005880 0.000677482 -0.000156371 9 8 0.000033177 -0.000334905 0.000127785 10 8 -0.000198727 -0.000138145 -0.000190647 11 6 0.000167416 -0.000074583 0.000087268 12 6 -0.000038938 -0.000016683 -0.000012877 13 1 0.000013049 0.000005822 0.000024731 14 1 0.000006771 -0.000010272 -0.000005844 15 1 -0.000028758 -0.000033951 0.000002187 16 1 -0.000007813 -0.000000076 0.000016776 17 1 -0.000005347 0.000042426 -0.000028985 18 1 -0.000138210 0.000043335 0.000046330 19 6 -0.000195700 -0.000603935 0.000165067 20 1 -0.000007905 -0.000073100 0.000095021 21 1 -0.000121119 0.000237528 -0.000134649 22 1 0.000134626 -0.000017477 0.000043706 23 1 -0.000144913 0.000082967 0.000056556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309115 RMS 0.000305320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007289 RMS 0.000220514 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.85D-04 DEPred=-1.46D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0010D+00 1.1246D+00 Trust test= 1.27D+00 RLast= 3.75D-01 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00094 0.00251 0.00324 0.00578 0.00721 Eigenvalues --- 0.00856 0.01833 0.02166 0.02598 0.02893 Eigenvalues --- 0.05441 0.05515 0.05682 0.05806 0.07008 Eigenvalues --- 0.07311 0.07459 0.07560 0.07755 0.10984 Eigenvalues --- 0.11896 0.13311 0.13629 0.14017 0.15114 Eigenvalues --- 0.15999 0.16029 0.16206 0.16438 0.16618 Eigenvalues --- 0.17573 0.18415 0.19807 0.20793 0.21874 Eigenvalues --- 0.22511 0.23232 0.26177 0.26908 0.28320 Eigenvalues --- 0.30400 0.32525 0.33395 0.33650 0.34219 Eigenvalues --- 0.34472 0.34514 0.34552 0.34617 0.34644 Eigenvalues --- 0.34827 0.34992 0.35189 0.35463 0.35936 Eigenvalues --- 0.36216 0.38052 0.39388 0.46470 0.49954 Eigenvalues --- 0.59816 0.900861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.22369170D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78396 -0.78396 Iteration 1 RMS(Cart)= 0.04274146 RMS(Int)= 0.00205481 Iteration 2 RMS(Cart)= 0.00213524 RMS(Int)= 0.00013991 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00013987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013987 Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000608 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000657 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000686 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56378 -0.00026 -0.00011 -0.00048 -0.00059 2.56319 R2 2.74737 0.00018 0.00012 0.00057 0.00070 2.74807 R3 2.04107 -0.00002 0.00008 -0.00001 0.00007 2.04114 R4 2.54984 0.00057 -0.00040 0.00207 0.00167 2.55152 R5 2.04983 0.00006 -0.00025 0.00019 -0.00006 2.04977 R6 2.74295 0.00006 0.00112 -0.00014 0.00098 2.74392 R7 2.74091 0.00049 0.00092 0.00089 0.00180 2.74272 R8 2.07004 0.00001 -0.00176 0.00043 -0.00133 2.06871 R9 2.05679 0.00021 -0.00018 0.00074 0.00056 2.05736 R10 2.06811 0.00003 0.00123 -0.00004 0.00119 2.06930 R11 2.30077 -0.00035 0.00034 -0.00098 -0.00063 2.30013 R12 2.57572 0.00026 -0.00106 0.00173 0.00068 2.57640 R13 2.72308 -0.00015 0.00066 -0.00133 -0.00068 2.72241 R14 2.86133 0.00006 -0.00020 0.00052 0.00032 2.86165 R15 2.06325 0.00001 -0.00008 0.00014 0.00007 2.06332 R16 2.06326 0.00003 -0.00008 0.00021 0.00013 2.06339 R17 2.06481 -0.00002 0.00006 -0.00016 -0.00010 2.06472 R18 2.06308 0.00001 -0.00004 0.00008 0.00004 2.06312 R19 2.06303 0.00004 -0.00008 0.00019 0.00011 2.06314 R20 2.06652 0.00003 0.00188 0.00039 0.00227 2.06879 R21 2.07092 -0.00011 -0.00077 -0.00011 -0.00088 2.07004 R22 2.05755 0.00009 -0.00100 0.00019 -0.00081 2.05674 A1 2.07330 0.00000 0.00073 -0.00005 0.00067 2.07398 A2 2.15212 0.00003 -0.00156 0.00022 -0.00135 2.15077 A3 2.05767 -0.00004 0.00087 -0.00010 0.00076 2.05843 A4 2.22457 0.00001 -0.00498 0.00057 -0.00455 2.22002 A5 2.04727 -0.00002 0.00285 0.00016 0.00288 2.05015 A6 2.01126 0.00002 0.00275 -0.00086 0.00176 2.01301 A7 2.12126 -0.00069 0.00447 -0.00400 -0.00029 2.12097 A8 2.10173 0.00023 -0.00328 -0.00084 -0.00488 2.09686 A9 2.06000 0.00045 0.00172 0.00435 0.00532 2.06532 A10 1.94725 -0.00043 -0.00436 -0.00157 -0.00594 1.94131 A11 1.91070 0.00019 -0.00123 0.00118 -0.00007 1.91064 A12 1.93401 0.00015 0.00526 -0.00020 0.00507 1.93908 A13 1.88976 0.00008 -0.00047 0.00061 0.00012 1.88988 A14 1.88993 0.00008 0.00119 0.00012 0.00132 1.89125 A15 1.89077 -0.00007 -0.00038 -0.00009 -0.00048 1.89029 A16 2.21134 -0.00001 -0.00043 0.00020 -0.00023 2.21112 A17 1.93840 -0.00015 0.00085 -0.00135 -0.00050 1.93790 A18 2.13344 0.00016 -0.00041 0.00114 0.00073 2.13417 A19 2.02252 0.00010 -0.00023 0.00071 0.00048 2.02300 A20 1.87937 -0.00002 0.00005 -0.00001 0.00004 1.87941 A21 1.90141 -0.00001 -0.00001 -0.00025 -0.00026 1.90115 A22 1.90077 0.00003 -0.00049 0.00118 0.00069 1.90145 A23 1.95273 -0.00000 0.00030 -0.00062 -0.00032 1.95241 A24 1.95225 0.00001 -0.00002 0.00008 0.00006 1.95231 A25 1.87643 -0.00001 0.00015 -0.00034 -0.00019 1.87624 A26 1.91637 -0.00003 0.00020 -0.00047 -0.00027 1.91610 A27 1.93777 0.00000 -0.00003 -0.00006 -0.00009 1.93768 A28 1.93752 0.00004 -0.00020 0.00056 0.00037 1.93789 A29 1.88991 0.00001 -0.00001 0.00006 0.00005 1.88996 A30 1.88994 -0.00001 -0.00001 0.00002 0.00001 1.88995 A31 1.89098 -0.00002 0.00005 -0.00012 -0.00007 1.89092 A32 1.92992 0.00020 0.00213 0.00158 0.00371 1.93363 A33 1.94847 -0.00040 -0.00210 -0.00291 -0.00502 1.94345 A34 1.90964 0.00004 0.00041 -0.00009 0.00031 1.90995 A35 1.88851 0.00005 -0.00108 0.00012 -0.00095 1.88756 A36 1.89182 -0.00002 0.00131 0.00053 0.00183 1.89365 A37 1.89425 0.00013 -0.00062 0.00085 0.00022 1.89447 D1 3.12192 0.00032 0.01917 -0.00477 0.01439 3.13631 D2 -0.00489 -0.00021 -0.00631 0.00635 0.00006 -0.00483 D3 -0.03443 0.00037 0.02175 0.00146 0.02319 -0.01124 D4 3.12194 -0.00016 -0.00373 0.01258 0.00885 3.13080 D5 -0.00362 0.00003 -0.00101 0.00495 0.00394 0.00032 D6 3.13887 0.00001 -0.00166 0.00429 0.00263 3.14150 D7 -3.13126 -0.00001 -0.00343 -0.00094 -0.00437 -3.13563 D8 0.01124 -0.00004 -0.00408 -0.00160 -0.00568 0.00555 D9 -3.14159 -0.00101 -0.00000 0.00000 -0.00000 3.14159 D10 0.02160 -0.00071 -0.05890 0.02760 -0.03118 -0.00959 D11 -0.01452 -0.00049 0.02504 -0.01091 0.01408 -0.00044 D12 -3.13451 -0.00019 -0.03386 0.01668 -0.01710 3.13157 D13 -2.02504 0.00009 -0.09420 0.02271 -0.07164 -2.09668 D14 0.06641 0.00004 -0.09839 0.02325 -0.07528 -0.00887 D15 2.15081 0.00017 -0.09639 0.02377 -0.07275 2.07806 D16 1.09545 -0.00020 -0.03694 -0.00431 -0.04112 1.05433 D17 -3.09628 -0.00025 -0.04113 -0.00377 -0.04476 -3.14105 D18 -1.01188 -0.00012 -0.03913 -0.00325 -0.04224 -1.05411 D19 -0.90108 -0.00019 -0.05436 -0.03547 -0.08990 -0.99098 D20 1.20247 -0.00026 -0.05568 -0.03619 -0.09195 1.11052 D21 -2.98358 -0.00032 -0.05753 -0.03704 -0.09465 -3.07824 D22 2.26137 0.00011 -0.11139 -0.00873 -0.12004 2.14133 D23 -1.91827 0.00004 -0.11271 -0.00944 -0.12208 -2.04035 D24 0.17886 -0.00002 -0.11456 -0.01030 -0.12479 0.05408 D25 3.13950 0.00003 0.00070 0.00079 0.00149 3.14099 D26 -0.00124 0.00000 0.00008 0.00016 0.00025 -0.00099 D27 -3.13818 0.00002 0.00038 -0.00056 -0.00018 -3.13836 D28 -1.01702 -0.00001 0.00077 -0.00147 -0.00070 -1.01772 D29 1.02482 -0.00001 0.00067 -0.00135 -0.00068 1.02413 D30 -3.14072 -0.00002 0.00076 -0.00077 -0.00002 -3.14074 D31 -1.05139 -0.00003 0.00085 -0.00104 -0.00019 -1.05158 D32 1.05325 -0.00002 0.00076 -0.00085 -0.00009 1.05317 D33 1.05360 0.00001 0.00056 -0.00009 0.00047 1.05407 D34 -3.14025 0.00000 0.00065 -0.00036 0.00030 -3.13996 D35 -1.03561 0.00001 0.00057 -0.00017 0.00040 -1.03521 D36 -1.05294 0.00002 0.00017 0.00072 0.00089 -1.05205 D37 1.03639 0.00001 0.00026 0.00046 0.00072 1.03711 D38 3.14104 0.00002 0.00018 0.00065 0.00082 -3.14132 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.187245 0.001800 NO RMS Displacement 0.042784 0.001200 NO Predicted change in Energy=-5.008275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093896 -0.098614 0.062545 2 6 0 0.593192 0.640911 0.968516 3 7 0 1.207752 0.197920 2.086160 4 6 0 1.912840 1.104274 2.974833 5 1 0 2.969110 0.830700 3.063459 6 1 0 1.854371 2.117490 2.580807 7 1 0 1.469860 1.098584 3.976243 8 6 0 -0.692935 0.571934 -1.080370 9 8 0 -0.649161 1.762406 -1.330141 10 8 0 -1.341685 -0.317405 -1.884723 11 6 0 -1.976670 0.237302 -3.052852 12 6 0 -2.637659 -0.901102 -3.801384 13 1 0 -3.130910 -0.517357 -4.697608 14 1 0 -1.902200 -1.647403 -4.108084 15 1 0 -3.389032 -1.393837 -3.181217 16 1 0 -2.700654 0.991513 -2.737942 17 1 0 -1.222276 0.740169 -3.661340 18 1 0 -0.216292 -1.168781 0.142747 19 6 0 1.164761 -1.211060 2.431763 20 1 0 0.130233 -1.560016 2.512191 21 1 0 1.673412 -1.822222 1.678308 22 1 0 1.656263 -1.363822 3.390751 23 1 0 0.666324 1.708416 0.790646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356382 0.000000 3 N 2.424302 1.350205 0.000000 4 C 3.735687 2.445707 1.452022 0.000000 5 H 4.387610 3.173294 2.111376 1.094717 0.000000 6 H 3.879240 2.523953 2.085076 1.088706 1.769584 7 H 4.381284 3.166138 2.110050 1.095028 1.775581 8 C 1.454213 2.420086 3.712063 4.849549 5.536141 9 O 2.389830 2.843416 4.191283 5.052701 5.767468 10 O 2.323079 3.578141 4.746904 6.019002 6.662252 11 C 3.655594 4.789414 6.045786 7.225850 7.888100 12 C 4.695174 5.963903 7.117457 8.405099 9.031116 13 H 5.661966 6.878625 8.084251 9.323918 9.963015 14 H 4.802380 6.102068 7.172564 8.502586 9.016745 15 H 4.801824 6.100704 7.170033 8.499845 9.185342 16 H 3.978228 4.970934 6.259185 7.343899 8.113467 17 H 3.980467 4.974067 6.263611 7.348491 7.924572 18 H 1.080125 2.147590 2.769951 4.209596 4.761856 19 C 2.904298 2.428492 1.451383 2.493054 2.797052 20 H 2.861240 2.727882 2.105443 3.238853 3.752152 21 H 2.950406 2.781673 2.112855 3.209780 3.261207 22 H 3.967464 3.319081 2.083785 2.516013 2.578102 23 H 2.091274 1.084691 2.062305 2.586400 3.352446 6 7 8 9 10 6 H 0.000000 7 H 1.770102 0.000000 8 C 4.720352 5.524887 0.000000 9 O 4.657174 5.752271 1.217179 0.000000 10 O 6.007033 6.652874 1.363372 2.261141 0.000000 11 C 7.067537 7.875821 2.377107 2.656304 1.440635 12 C 8.367949 9.020085 3.654545 4.141912 2.386176 13 H 9.207104 9.950580 4.496075 4.764056 3.339705 14 H 8.545613 9.179737 3.943961 4.573169 2.650737 15 H 8.545385 9.002790 3.942937 4.571131 2.651647 16 H 7.092614 7.904742 2.637144 2.604766 2.070760 17 H 7.094164 8.106093 2.640059 2.609199 2.071012 18 H 4.585996 4.762325 2.180205 3.308871 2.470220 19 C 3.402502 2.795167 4.354902 5.126766 5.070793 20 H 4.062193 3.317559 4.257853 5.139013 4.800363 21 H 4.045811 3.721968 4.352228 5.224430 4.904128 22 H 3.579775 2.537910 5.408956 6.113518 6.157379 23 H 2.187115 3.341496 2.576796 2.496227 3.910709 11 12 13 14 15 11 C 0.000000 12 C 1.514321 0.000000 13 H 2.146393 1.092600 0.000000 14 H 2.161290 1.091756 1.770388 0.000000 15 H 2.161448 1.091768 1.770391 1.770325 0.000000 16 H 1.091859 2.171835 2.510398 3.078749 2.521954 17 H 1.091899 2.171794 2.509603 2.522376 3.078852 18 H 3.909968 4.635821 5.687564 4.597927 4.600616 19 C 6.484391 7.307980 8.352361 7.236452 7.230213 20 H 6.216035 6.925072 7.981441 6.925783 6.695352 21 H 6.320491 7.032838 8.089282 6.804255 7.030422 22 H 7.568475 8.389200 9.436900 8.305156 8.285329 23 H 4.891019 6.229977 7.035196 6.469652 6.468816 16 17 18 19 20 16 H 0.000000 17 H 1.761091 0.000000 18 H 4.374620 4.373463 0.000000 19 C 6.820455 6.828700 2.673703 0.000000 20 H 6.487536 6.725520 2.426399 1.094755 0.000000 21 H 6.822963 6.592625 2.521094 1.095418 1.773561 22 H 7.879798 7.902200 3.754203 1.088380 1.771759 23 H 4.929648 4.931987 3.078481 3.386007 3.732796 21 22 23 21 H 0.000000 22 H 1.772819 0.000000 23 H 3.777245 4.144777 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9144680 0.4823647 0.4341077 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9371950498 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.13D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000932 0.002988 0.000640 Rot= 0.999999 -0.000789 -0.000001 -0.001393 Ang= -0.18 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 Symmetry not 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) = -479.924956242 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152877 0.000078292 -0.000187637 2 6 0.000296038 -0.000100087 0.000264468 3 7 -0.000252832 -0.000161907 -0.000155335 4 6 -0.000295962 -0.000022899 -0.000249176 5 1 0.000043706 -0.000090832 -0.000022462 6 1 0.000021929 -0.000014522 0.000009289 7 1 0.000128608 -0.000008711 0.000004866 8 6 0.000139140 0.000068409 -0.000024310 9 8 -0.000075545 -0.000056796 -0.000006344 10 8 -0.000018619 -0.000033892 -0.000007746 11 6 -0.000012708 -0.000012811 0.000035366 12 6 0.000017837 0.000019044 0.000003914 13 1 -0.000007560 -0.000002534 -0.000010312 14 1 -0.000001486 -0.000001357 -0.000007632 15 1 0.000011117 0.000012055 0.000005088 16 1 -0.000013136 0.000012455 -0.000016072 17 1 0.000008710 -0.000007487 0.000002611 18 1 -0.000167753 0.000085339 -0.000021460 19 6 -0.000170831 -0.000039612 0.000175312 20 1 0.000179498 -0.000050187 0.000038972 21 1 -0.000063198 0.000331215 0.000003562 22 1 0.000166722 -0.000029891 0.000150798 23 1 -0.000086549 0.000026716 0.000014239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331215 RMS 0.000112335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715887 RMS 0.000140110 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 16 out of 31 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 3 4 DE= -5.56D-05 DEPred=-5.01D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0010D+00 9.2237D-01 Trust test= 1.11D+00 RLast= 3.07D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00085 0.00251 0.00324 0.00578 0.00721 Eigenvalues --- 0.00861 0.01832 0.02166 0.02587 0.02886 Eigenvalues --- 0.05443 0.05514 0.05680 0.05807 0.07009 Eigenvalues --- 0.07310 0.07468 0.07545 0.07757 0.10981 Eigenvalues --- 0.11909 0.13310 0.13629 0.14011 0.15055 Eigenvalues --- 0.15999 0.16027 0.16205 0.16432 0.16652 Eigenvalues --- 0.17546 0.18374 0.19787 0.20664 0.21423 Eigenvalues --- 0.22413 0.23229 0.26644 0.26967 0.28328 Eigenvalues --- 0.30416 0.32525 0.33399 0.33653 0.34214 Eigenvalues --- 0.34489 0.34531 0.34552 0.34617 0.34644 Eigenvalues --- 0.34828 0.34974 0.35200 0.35463 0.35936 Eigenvalues --- 0.36203 0.38198 0.39809 0.46580 0.50060 Eigenvalues --- 0.59853 0.900691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57254121D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57713 -0.92807 0.35094 Iteration 1 RMS(Cart)= 0.01049209 RMS(Int)= 0.00013797 Iteration 2 RMS(Cart)= 0.00012128 RMS(Int)= 0.00007661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007661 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000165 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56319 0.00005 -0.00029 0.00006 -0.00024 2.56295 R2 2.74807 -0.00000 0.00035 0.00001 0.00036 2.74843 R3 2.04114 -0.00007 0.00001 -0.00010 -0.00010 2.04104 R4 2.55152 -0.00012 0.00114 -0.00085 0.00030 2.55181 R5 2.04977 0.00002 0.00008 0.00002 0.00009 2.04986 R6 2.74392 -0.00029 0.00006 -0.00029 -0.00023 2.74370 R7 2.74272 -0.00012 0.00063 -0.00073 -0.00010 2.74261 R8 2.06871 0.00006 0.00002 0.00021 0.00023 2.06895 R9 2.05736 -0.00002 0.00040 -0.00032 0.00009 2.05745 R10 2.06930 -0.00005 0.00014 -0.00017 -0.00003 2.06927 R11 2.30013 -0.00006 -0.00052 0.00012 -0.00040 2.29974 R12 2.57640 0.00001 0.00086 -0.00036 0.00050 2.57690 R13 2.72241 -0.00001 -0.00068 0.00033 -0.00035 2.72205 R14 2.86165 -0.00002 0.00027 -0.00023 0.00004 2.86169 R15 2.06332 0.00001 0.00007 0.00005 0.00012 2.06344 R16 2.06339 0.00000 0.00011 -0.00007 0.00004 2.06343 R17 2.06472 0.00001 -0.00008 0.00010 0.00001 2.06473 R18 2.06312 0.00000 0.00004 -0.00002 0.00002 2.06314 R19 2.06314 -0.00001 0.00010 -0.00011 -0.00001 2.06313 R20 2.06879 -0.00015 0.00047 -0.00050 -0.00004 2.06875 R21 2.07004 -0.00022 -0.00016 -0.00064 -0.00080 2.06924 R22 2.05674 0.00021 -0.00002 0.00064 0.00062 2.05736 A1 2.07398 -0.00002 0.00006 -0.00011 -0.00006 2.07392 A2 2.15077 0.00012 -0.00008 0.00097 0.00089 2.15165 A3 2.05843 -0.00010 0.00005 -0.00086 -0.00081 2.05761 A4 2.22002 0.00050 -0.00039 0.00237 0.00205 2.22208 A5 2.05015 -0.00028 0.00039 -0.00170 -0.00124 2.04891 A6 2.01301 -0.00022 -0.00022 -0.00068 -0.00082 2.01219 A7 2.12097 -0.00041 -0.00217 -0.00058 -0.00233 2.11864 A8 2.09686 0.00072 -0.00134 0.00397 0.00305 2.09990 A9 2.06532 -0.00031 0.00230 -0.00339 -0.00068 2.06465 A10 1.94131 -0.00017 -0.00148 -0.00015 -0.00163 1.93968 A11 1.91064 0.00004 0.00051 0.00043 0.00095 1.91158 A12 1.93908 0.00014 0.00057 0.00057 0.00114 1.94022 A13 1.88988 0.00003 0.00028 -0.00003 0.00026 1.89014 A14 1.89125 -0.00004 0.00023 -0.00096 -0.00074 1.89051 A15 1.89029 -0.00001 -0.00010 0.00012 0.00002 1.89031 A16 2.21112 0.00007 0.00006 0.00060 0.00066 2.21178 A17 1.93790 -0.00002 -0.00067 0.00033 -0.00033 1.93756 A18 2.13417 -0.00005 0.00061 -0.00093 -0.00033 2.13384 A19 2.02300 -0.00007 0.00038 -0.00065 -0.00027 2.02273 A20 1.87941 0.00001 -0.00000 0.00020 0.00020 1.87960 A21 1.90115 0.00001 -0.00014 0.00042 0.00028 1.90142 A22 1.90145 -0.00001 0.00062 -0.00052 0.00010 1.90156 A23 1.95241 -0.00001 -0.00032 0.00008 -0.00024 1.95218 A24 1.95231 -0.00001 0.00005 -0.00025 -0.00020 1.95211 A25 1.87624 0.00000 -0.00017 0.00006 -0.00012 1.87613 A26 1.91610 0.00001 -0.00025 0.00031 0.00006 1.91616 A27 1.93768 0.00001 -0.00004 0.00008 0.00004 1.93772 A28 1.93789 -0.00002 0.00030 -0.00044 -0.00014 1.93775 A29 1.88996 -0.00001 0.00003 -0.00004 -0.00000 1.88996 A30 1.88995 0.00000 0.00001 0.00002 0.00003 1.88998 A31 1.89092 0.00001 -0.00006 0.00007 0.00001 1.89092 A32 1.93363 0.00026 0.00119 0.00215 0.00334 1.93697 A33 1.94345 -0.00044 -0.00195 -0.00243 -0.00439 1.93906 A34 1.90995 0.00002 -0.00000 -0.00000 -0.00001 1.90994 A35 1.88756 0.00008 -0.00007 0.00044 0.00038 1.88794 A36 1.89365 -0.00002 0.00047 0.00006 0.00053 1.89418 A37 1.89447 0.00011 0.00041 -0.00019 0.00021 1.89468 D1 3.13631 0.00007 -0.00028 0.00240 0.00213 3.13844 D2 -0.00483 0.00003 0.00286 0.00136 0.00421 -0.00063 D3 -0.01124 0.00011 0.00365 0.00258 0.00623 -0.00501 D4 3.13080 0.00007 0.00678 0.00153 0.00831 3.13911 D5 0.00032 -0.00002 0.00273 -0.00397 -0.00124 -0.00092 D6 3.14150 0.00002 0.00226 -0.00325 -0.00099 3.14051 D7 -3.13563 -0.00005 -0.00099 -0.00414 -0.00513 -3.14076 D8 0.00555 -0.00002 -0.00146 -0.00342 -0.00487 0.00068 D9 3.14159 -0.00013 -0.00000 0.00000 0.00000 -3.14159 D10 -0.00959 -0.00001 0.00837 0.00024 0.00857 -0.00102 D11 -0.00044 -0.00009 -0.00308 0.00103 -0.00204 -0.00248 D12 3.13157 0.00003 0.00529 0.00126 0.00653 3.13810 D13 -2.09668 0.00006 0.00083 0.00045 0.00135 -2.09533 D14 -0.00887 0.00003 0.00060 0.00060 0.00127 -0.00760 D15 2.07806 0.00013 0.00116 0.00139 0.00261 2.08068 D16 1.05433 -0.00005 -0.00720 0.00018 -0.00707 1.04726 D17 -3.14105 -0.00009 -0.00742 0.00033 -0.00715 3.13499 D18 -1.05411 0.00001 -0.00686 0.00112 -0.00581 -1.05992 D19 -0.99098 -0.00004 -0.02755 -0.00007 -0.02758 -1.01856 D20 1.11052 -0.00006 -0.02814 0.00031 -0.02779 1.08273 D21 -3.07824 -0.00019 -0.02887 -0.00148 -0.03031 -3.10854 D22 2.14133 0.00007 -0.01941 0.00017 -0.01928 2.12204 D23 -2.04035 0.00005 -0.02000 0.00055 -0.01950 -2.05985 D24 0.05408 -0.00008 -0.02073 -0.00124 -0.02201 0.03206 D25 3.14099 -0.00001 0.00055 -0.00012 0.00043 3.14142 D26 -0.00099 0.00003 0.00010 0.00057 0.00067 -0.00032 D27 -3.13836 -0.00001 -0.00028 -0.00194 -0.00222 -3.14058 D28 -1.01772 -0.00000 -0.00075 -0.00148 -0.00222 -1.01994 D29 1.02413 0.00000 -0.00069 -0.00146 -0.00216 1.02198 D30 -3.14074 0.00001 -0.00035 0.00003 -0.00032 -3.14106 D31 -1.05158 0.00001 -0.00049 0.00023 -0.00026 -1.05184 D32 1.05317 0.00001 -0.00039 0.00008 -0.00031 1.05286 D33 1.05407 -0.00001 0.00002 -0.00067 -0.00065 1.05343 D34 -3.13996 -0.00001 -0.00012 -0.00046 -0.00058 -3.14054 D35 -1.03521 -0.00001 -0.00002 -0.00062 -0.00064 -1.03584 D36 -1.05205 -0.00001 0.00044 -0.00063 -0.00019 -1.05223 D37 1.03711 -0.00000 0.00030 -0.00042 -0.00012 1.03699 D38 -3.14132 -0.00000 0.00040 -0.00058 -0.00018 -3.14150 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.058084 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-6.953473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099589 -0.100195 0.064882 2 6 0 0.589592 0.637760 0.970357 3 7 0 1.203459 0.196188 2.089131 4 6 0 1.909671 1.105777 2.973398 5 1 0 2.965908 0.831111 3.060565 6 1 0 1.851325 2.117886 2.576390 7 1 0 1.469656 1.103737 3.976109 8 6 0 -0.694101 0.571176 -1.080155 9 8 0 -0.646004 1.760843 -1.331933 10 8 0 -1.344800 -0.317281 -1.884355 11 6 0 -1.975056 0.238026 -3.054525 12 6 0 -2.636494 -0.899200 -3.804494 13 1 0 -3.126508 -0.514734 -4.702194 14 1 0 -1.901860 -1.647256 -4.108933 15 1 0 -3.390581 -1.390004 -3.186103 16 1 0 -2.698397 0.994135 -2.742471 17 1 0 -1.217825 0.738816 -3.661241 18 1 0 -0.230574 -1.169072 0.147965 19 6 0 1.169035 -1.212613 2.436194 20 1 0 0.138050 -1.564924 2.542928 21 1 0 1.659641 -1.819854 1.668355 22 1 0 1.686507 -1.365432 3.381793 23 1 0 0.663694 1.705109 0.791645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356257 0.000000 3 N 2.425565 1.350361 0.000000 4 C 3.735099 2.444141 1.451901 0.000000 5 H 4.386196 3.170683 2.110222 1.094840 0.000000 6 H 3.877321 2.522317 2.085684 1.088753 1.769890 7 H 4.382885 3.166417 2.110733 1.095011 1.775195 8 C 1.454404 2.420103 3.712913 4.847341 5.532521 9 O 2.390214 2.844038 4.191937 5.049402 5.762321 10 O 2.323187 3.578178 4.748249 6.017844 6.659822 11 C 3.655471 4.789247 6.046645 7.223570 7.884111 12 C 4.695356 5.963982 7.118984 8.404010 9.028284 13 H 5.662074 6.878624 8.085550 9.322224 9.959380 14 H 4.802324 6.101461 7.173374 8.500964 9.013277 15 H 4.802409 6.101619 7.172817 8.500650 9.184724 16 H 3.979018 4.972219 6.261436 7.342882 8.110866 17 H 3.979746 4.972793 6.262894 7.344000 7.918005 18 H 1.080073 2.147938 2.772816 4.211729 4.764605 19 C 2.910327 2.430702 1.451329 2.492401 2.792024 20 H 2.888360 2.743845 2.107734 3.233666 3.742421 21 H 2.936536 2.769850 2.109402 3.213249 3.266833 22 H 3.974024 3.321299 2.083978 2.514650 2.562198 23 H 2.090432 1.084741 2.061955 2.582964 3.348440 6 7 8 9 10 6 H 0.000000 7 H 1.770137 0.000000 8 C 4.716124 5.525511 0.000000 9 O 4.651787 5.751793 1.216969 0.000000 10 O 6.003624 6.654735 1.363636 2.260992 0.000000 11 C 7.062738 7.876885 2.376968 2.655687 1.440447 12 C 8.364150 9.022750 3.654712 4.141429 2.386218 13 H 9.202570 9.952744 4.496106 4.763382 3.339714 14 H 8.541443 9.181667 3.943808 4.572095 2.651018 15 H 8.543371 9.007660 3.943634 4.571486 2.651509 16 H 7.088940 7.907212 2.638066 2.605720 2.070846 17 H 7.087281 8.104619 2.639015 2.607143 2.070939 18 H 4.586463 4.765620 2.179816 3.308637 2.469286 19 C 3.402557 2.797711 4.360950 5.131724 5.078201 20 H 4.061960 3.308918 4.287439 5.166238 4.832835 21 H 4.045623 3.729505 4.337215 5.209522 4.889390 22 H 3.579014 2.548928 5.415415 6.118286 6.166016 23 H 2.183155 3.339466 2.575470 2.495596 3.909615 11 12 13 14 15 11 C 0.000000 12 C 1.514344 0.000000 13 H 2.146462 1.092608 0.000000 14 H 2.161348 1.091769 1.770403 0.000000 15 H 2.161366 1.091761 1.770413 1.770334 0.000000 16 H 1.091925 2.171737 2.510076 3.078740 2.521913 17 H 1.091922 2.171691 2.509590 2.522236 3.078717 18 H 3.908848 4.634999 5.686707 4.598156 4.598963 19 C 6.491353 7.316179 8.360341 7.242790 7.240980 20 H 6.248787 6.959243 8.015736 6.958109 6.730797 21 H 6.304879 7.018295 8.074308 6.789046 7.018210 22 H 7.576564 8.399312 9.446674 8.310643 8.301487 23 H 4.889618 6.228817 7.033890 6.468083 6.468334 16 17 18 19 20 16 H 0.000000 17 H 1.761086 0.000000 18 H 4.373126 4.373186 0.000000 19 C 6.829739 6.832561 2.682684 0.000000 20 H 6.521477 6.755541 2.455287 1.094735 0.000000 21 H 6.809289 6.575044 2.511576 1.094994 1.773445 22 H 7.893133 7.903628 3.764492 1.088710 1.772346 23 H 4.929414 4.929709 3.078141 3.387183 3.746520 21 22 23 21 H 0.000000 22 H 1.772876 0.000000 23 H 3.766416 4.145266 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9150547 0.4820979 0.4338962 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8789995265 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.15D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001698 -0.000944 0.000724 Rot= 1.000000 0.000062 0.000185 0.000161 Ang= 0.03 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 Symmetry not 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) = -479.924967084 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048630 -0.000007609 -0.000173025 2 6 0.000048850 -0.000120066 0.000440891 3 7 -0.000296824 0.000344082 -0.000211526 4 6 0.000018709 -0.000105949 -0.000025229 5 1 0.000037229 0.000042140 0.000016836 6 1 -0.000008392 -0.000093119 0.000004169 7 1 0.000033091 -0.000024558 -0.000016836 8 6 0.000005359 -0.000269823 0.000004309 9 8 0.000030058 0.000168127 0.000012749 10 8 0.000057726 0.000009095 0.000105136 11 6 -0.000063085 0.000035535 -0.000081678 12 6 0.000021489 0.000003740 0.000027470 13 1 -0.000003885 0.000000213 -0.000001871 14 1 -0.000005280 0.000003583 -0.000002576 15 1 0.000001356 0.000000175 -0.000001991 16 1 0.000013718 -0.000009092 -0.000001873 17 1 0.000003847 -0.000008255 0.000018766 18 1 -0.000002626 -0.000025170 0.000004522 19 6 0.000002040 0.000047870 -0.000046957 20 1 0.000063406 0.000062773 0.000012276 21 1 -0.000030880 -0.000041837 -0.000004892 22 1 -0.000005316 0.000008347 -0.000051474 23 1 0.000030781 -0.000020201 -0.000027195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440891 RMS 0.000098732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431929 RMS 0.000067825 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 16 out of 31 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 3 4 5 DE= -1.08D-05 DEPred=-6.95D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0010D+00 1.9477D-01 Trust test= 1.56D+00 RLast= 6.49D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00067 0.00251 0.00288 0.00578 0.00711 Eigenvalues --- 0.00823 0.01818 0.02163 0.02624 0.02851 Eigenvalues --- 0.05442 0.05519 0.05681 0.05807 0.06978 Eigenvalues --- 0.07308 0.07461 0.07577 0.07751 0.10987 Eigenvalues --- 0.11870 0.13275 0.13633 0.14042 0.15192 Eigenvalues --- 0.15998 0.16025 0.16195 0.16430 0.16610 Eigenvalues --- 0.17174 0.18481 0.19808 0.20825 0.22290 Eigenvalues --- 0.22887 0.23411 0.26497 0.26952 0.28330 Eigenvalues --- 0.30417 0.32597 0.33355 0.33656 0.34150 Eigenvalues --- 0.34330 0.34508 0.34552 0.34619 0.34644 Eigenvalues --- 0.34807 0.34958 0.35193 0.35469 0.35967 Eigenvalues --- 0.36269 0.37646 0.40312 0.47440 0.50751 Eigenvalues --- 0.60011 0.903181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.45055770D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84208 0.63698 -0.74896 0.26989 Iteration 1 RMS(Cart)= 0.00688512 RMS(Int)= 0.00008448 Iteration 2 RMS(Cart)= 0.00006396 RMS(Int)= 0.00005768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005768 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000197 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56295 0.00006 -0.00021 0.00031 0.00010 2.56306 R2 2.74843 -0.00012 0.00023 -0.00044 -0.00021 2.74822 R3 2.04104 0.00003 0.00002 -0.00001 0.00001 2.04105 R4 2.55181 -0.00043 0.00089 -0.00151 -0.00062 2.55119 R5 2.04986 -0.00001 0.00004 -0.00001 0.00003 2.04989 R6 2.74370 -0.00009 0.00012 -0.00049 -0.00037 2.74332 R7 2.74261 -0.00010 0.00056 -0.00054 0.00002 2.74264 R8 2.06895 0.00003 -0.00007 0.00011 0.00004 2.06899 R9 2.05745 -0.00009 0.00032 -0.00041 -0.00009 2.05735 R10 2.06927 -0.00003 0.00015 -0.00018 -0.00002 2.06925 R11 2.29974 0.00016 -0.00036 0.00038 0.00002 2.29976 R12 2.57690 -0.00007 0.00061 -0.00050 0.00011 2.57701 R13 2.72205 0.00006 -0.00049 0.00048 -0.00002 2.72203 R14 2.86169 -0.00002 0.00021 -0.00023 -0.00002 2.86168 R15 2.06344 -0.00002 0.00004 -0.00004 -0.00000 2.06343 R16 2.06343 -0.00001 0.00008 -0.00008 0.00000 2.06343 R17 2.06473 0.00000 -0.00007 0.00007 0.00001 2.06473 R18 2.06314 -0.00001 0.00003 -0.00003 -0.00000 2.06314 R19 2.06313 -0.00000 0.00008 -0.00008 -0.00000 2.06313 R20 2.06875 -0.00008 0.00044 -0.00040 0.00005 2.06880 R21 2.06924 0.00001 -0.00003 -0.00023 -0.00026 2.06898 R22 2.05736 -0.00005 -0.00014 0.00009 -0.00005 2.05731 A1 2.07392 -0.00001 0.00008 -0.00004 0.00003 2.07395 A2 2.15165 0.00000 -0.00025 0.00029 0.00003 2.15168 A3 2.05761 0.00001 0.00019 -0.00024 -0.00006 2.05756 A4 2.22208 -0.00009 -0.00079 0.00068 -0.00005 2.22203 A5 2.04891 0.00003 0.00059 -0.00085 -0.00021 2.04871 A6 2.01219 0.00005 0.00003 0.00017 0.00026 2.01245 A7 2.11864 0.00023 -0.00131 0.00115 0.00015 2.11879 A8 2.09990 -0.00017 -0.00169 0.00091 -0.00046 2.09944 A9 2.06465 -0.00006 0.00206 -0.00206 0.00031 2.06495 A10 1.93968 0.00008 -0.00109 0.00094 -0.00014 1.93954 A11 1.91158 -0.00006 0.00024 -0.00029 -0.00004 1.91154 A12 1.94022 0.00000 0.00044 0.00010 0.00054 1.94076 A13 1.89014 -0.00002 0.00018 -0.00023 -0.00005 1.89009 A14 1.89051 -0.00003 0.00034 -0.00055 -0.00022 1.89029 A15 1.89031 0.00003 -0.00010 -0.00000 -0.00010 1.89021 A16 2.21178 -0.00006 -0.00007 0.00007 0.00000 2.21178 A17 1.93756 -0.00000 -0.00048 0.00041 -0.00007 1.93749 A18 2.13384 0.00006 0.00054 -0.00048 0.00007 2.13391 A19 2.02273 0.00001 0.00035 -0.00036 -0.00001 2.02272 A20 1.87960 -0.00002 -0.00003 0.00001 -0.00002 1.87959 A21 1.90142 0.00000 -0.00016 0.00022 0.00006 1.90148 A22 1.90156 -0.00001 0.00048 -0.00051 -0.00003 1.90153 A23 1.95218 0.00001 -0.00022 0.00020 -0.00002 1.95215 A24 1.95211 0.00001 0.00007 -0.00005 0.00002 1.95214 A25 1.87613 -0.00000 -0.00012 0.00011 -0.00001 1.87611 A26 1.91616 0.00000 -0.00021 0.00021 0.00000 1.91616 A27 1.93772 0.00000 -0.00004 0.00007 0.00003 1.93775 A28 1.93775 0.00000 0.00027 -0.00028 -0.00001 1.93774 A29 1.88996 -0.00000 0.00003 -0.00004 -0.00001 1.88994 A30 1.88998 -0.00000 0.00000 -0.00001 -0.00001 1.88997 A31 1.89092 -0.00000 -0.00005 0.00005 -0.00000 1.89092 A32 1.93697 -0.00006 0.00052 0.00037 0.00088 1.93785 A33 1.93906 0.00007 -0.00099 -0.00020 -0.00118 1.93788 A34 1.90994 -0.00001 0.00001 0.00011 0.00011 1.91006 A35 1.88794 -0.00000 -0.00014 0.00002 -0.00012 1.88782 A36 1.89418 0.00002 0.00034 -0.00011 0.00024 1.89441 A37 1.89468 -0.00001 0.00029 -0.00021 0.00008 1.89476 D1 3.13844 0.00006 -0.00004 0.00212 0.00208 3.14052 D2 -0.00063 -0.00004 0.00154 -0.00087 0.00066 0.00004 D3 -0.00501 0.00006 0.00264 0.00195 0.00460 -0.00041 D4 3.13911 -0.00004 0.00421 -0.00103 0.00318 -3.14090 D5 -0.00092 -0.00000 0.00243 -0.00107 0.00136 0.00044 D6 3.14051 0.00002 0.00199 -0.00048 0.00150 -3.14117 D7 -3.14076 -0.00000 -0.00010 -0.00092 -0.00102 3.14141 D8 0.00068 0.00002 -0.00055 -0.00033 -0.00088 -0.00020 D9 -3.14159 -0.00012 -0.00000 0.00000 0.00000 -3.14159 D10 -0.00102 -0.00007 0.00398 -0.00308 0.00087 -0.00014 D11 -0.00248 -0.00002 -0.00155 0.00293 0.00139 -0.00109 D12 3.13810 0.00002 0.00243 -0.00015 0.00226 3.14036 D13 -2.09533 0.00005 -0.00210 0.00192 -0.00013 -2.09546 D14 -0.00760 0.00003 -0.00239 0.00204 -0.00030 -0.00791 D15 2.08068 0.00003 -0.00208 0.00191 -0.00012 2.08056 D16 1.04726 0.00000 -0.00587 0.00493 -0.00098 1.04628 D17 3.13499 -0.00001 -0.00615 0.00505 -0.00116 3.13383 D18 -1.05992 -0.00001 -0.00585 0.00493 -0.00097 -1.06089 D19 -1.01856 -0.00006 -0.02000 0.00055 -0.01942 -1.03798 D20 1.08273 -0.00006 -0.02049 0.00069 -0.01977 1.06296 D21 -3.10854 -0.00003 -0.02075 0.00038 -0.02034 -3.12888 D22 2.12204 -0.00001 -0.01611 -0.00244 -0.01858 2.10347 D23 -2.05985 -0.00001 -0.01660 -0.00229 -0.01893 -2.07878 D24 0.03206 0.00001 -0.01687 -0.00260 -0.01950 0.01257 D25 3.14142 -0.00001 0.00041 -0.00026 0.00015 3.14156 D26 -0.00032 0.00001 -0.00002 0.00030 0.00028 -0.00004 D27 -3.14058 0.00000 0.00013 -0.00056 -0.00043 -3.14100 D28 -1.01994 0.00000 -0.00025 -0.00018 -0.00043 -1.02037 D29 1.02198 -0.00000 -0.00022 -0.00021 -0.00043 1.02155 D30 -3.14106 0.00000 -0.00022 -0.00002 -0.00024 -3.14130 D31 -1.05184 0.00000 -0.00034 0.00011 -0.00023 -1.05207 D32 1.05286 0.00000 -0.00025 0.00003 -0.00022 1.05263 D33 1.05343 0.00000 0.00013 -0.00042 -0.00029 1.05314 D34 -3.14054 0.00000 0.00001 -0.00029 -0.00028 -3.14082 D35 -1.03584 0.00000 0.00010 -0.00037 -0.00027 -1.03611 D36 -1.05223 -0.00001 0.00040 -0.00067 -0.00027 -1.05250 D37 1.03699 -0.00001 0.00027 -0.00054 -0.00026 1.03672 D38 -3.14150 -0.00001 0.00036 -0.00062 -0.00025 3.14143 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.034268 0.001800 NO RMS Displacement 0.006887 0.001200 NO Predicted change in Energy=-2.279464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100309 -0.099851 0.065572 2 6 0 0.588228 0.638243 0.971507 3 7 0 1.202262 0.196647 2.089785 4 6 0 1.907628 1.106025 2.974622 5 1 0 2.964037 0.831898 3.061676 6 1 0 1.848783 2.118261 2.578145 7 1 0 1.467871 1.103432 3.977432 8 6 0 -0.693093 0.571149 -1.080437 9 8 0 -0.642979 1.760472 -1.333502 10 8 0 -1.344921 -0.317244 -1.883894 11 6 0 -1.973547 0.237660 -3.055122 12 6 0 -2.636023 -0.899471 -3.804301 13 1 0 -3.125061 -0.515287 -4.702656 14 1 0 -1.902208 -1.648794 -4.107597 15 1 0 -3.391079 -1.388669 -3.185820 16 1 0 -2.696070 0.995130 -2.744485 17 1 0 -1.215153 0.736714 -3.661816 18 1 0 -0.233881 -1.168290 0.150215 19 6 0 1.169559 -1.212680 2.434920 20 1 0 0.139855 -1.562683 2.560245 21 1 0 1.643761 -1.819007 1.656326 22 1 0 1.704641 -1.369198 3.370022 23 1 0 0.662445 1.705544 0.792470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356312 0.000000 3 N 2.425292 1.350034 0.000000 4 C 3.734772 2.443790 1.451704 0.000000 5 H 4.385774 3.170297 2.109969 1.094863 0.000000 6 H 3.877112 2.522050 2.085445 1.088704 1.769837 7 H 4.382890 3.166348 2.110928 1.094998 1.775064 8 C 1.454293 2.420074 3.712537 4.846993 5.531699 9 O 2.390125 2.844000 4.191582 5.049141 5.761111 10 O 2.323088 3.578175 4.747879 6.017471 6.659304 11 C 3.655361 4.789248 6.046282 7.223254 7.883406 12 C 4.695227 5.963950 7.118579 8.403605 9.027733 13 H 5.661953 6.878609 8.085161 9.321867 9.958759 14 H 4.802228 6.101647 7.172930 8.500688 9.012915 15 H 4.802268 6.101363 7.172449 8.500050 9.184206 16 H 3.979117 4.972180 6.261368 7.342650 8.110176 17 H 3.979464 4.972882 6.262306 7.343736 7.917072 18 H 1.080078 2.148009 2.772633 4.211395 4.764876 19 C 2.909427 2.430111 1.451341 2.492472 2.791644 20 H 2.901888 2.751218 2.108384 3.227806 3.736504 21 H 2.920236 2.760653 2.108476 3.219215 3.278024 22 H 3.973472 3.321005 2.084049 2.514811 2.554600 23 H 2.090365 1.084756 2.061843 2.582961 3.348115 6 7 8 9 10 6 H 0.000000 7 H 1.770021 0.000000 8 C 4.715921 5.525860 0.000000 9 O 4.651652 5.752687 1.216982 0.000000 10 O 6.003434 6.654718 1.363696 2.261097 0.000000 11 C 7.062617 7.877166 2.377007 2.655814 1.440439 12 C 8.363958 9.022690 3.654741 4.141542 2.386188 13 H 9.202432 9.952849 4.496141 4.763508 3.339691 14 H 8.541649 9.181495 3.943830 4.572128 2.651121 15 H 8.542716 9.007339 3.943685 4.571677 2.651363 16 H 7.088546 7.907863 2.638319 2.606109 2.070880 17 H 7.087558 8.105011 2.638840 2.607011 2.070911 18 H 4.586256 4.764900 2.179685 3.308538 2.469067 19 C 3.402503 2.798697 4.359960 5.130880 5.077064 20 H 4.058337 3.298517 4.301349 5.178557 4.848304 21 H 4.048933 3.736190 4.320139 5.194316 4.870387 22 H 3.579136 2.557128 5.414855 6.117948 6.165231 23 H 2.183200 3.339944 2.575290 2.495377 3.909492 11 12 13 14 15 11 C 0.000000 12 C 1.514335 0.000000 13 H 2.146457 1.092610 0.000000 14 H 2.161365 1.091768 1.770397 0.000000 15 H 2.161348 1.091761 1.770410 1.770332 0.000000 16 H 1.091923 2.171711 2.509946 3.078737 2.521966 17 H 1.091923 2.171699 2.509702 2.522184 3.078715 18 H 3.908621 4.634733 5.686448 4.598169 4.598435 19 C 6.490236 7.314946 8.359133 7.240889 7.240381 20 H 6.264188 6.975155 8.031590 6.974062 6.746484 21 H 6.285900 6.998610 8.054688 6.769466 6.998656 22 H 7.575853 8.398388 9.445810 8.306763 8.303362 23 H 4.889490 6.228668 7.033755 6.468360 6.467768 16 17 18 19 20 16 H 0.000000 17 H 1.761077 0.000000 18 H 4.372876 4.373044 0.000000 19 C 6.829622 6.830606 2.681695 0.000000 20 H 6.536439 6.770326 2.470520 1.094759 0.000000 21 H 6.791217 6.556503 2.493460 1.094856 1.773275 22 H 7.895789 7.899798 3.763694 1.088681 1.772493 23 H 4.928931 4.929977 3.078119 3.386863 3.752257 21 22 23 21 H 0.000000 22 H 1.772792 0.000000 23 H 3.759214 4.145357 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9149996 0.4821829 0.4339636 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9054342421 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.15D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000059 0.000032 0.000211 Rot= 1.000000 0.000098 0.000111 0.000120 Ang= 0.02 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 Symmetry not 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) = -479.924969492 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037694 -0.000009466 -0.000054398 2 6 -0.000005341 -0.000032969 0.000144304 3 7 -0.000167706 0.000173080 -0.000125584 4 6 0.000074352 -0.000054994 0.000077064 5 1 0.000024464 0.000036011 0.000011290 6 1 -0.000016682 -0.000058780 -0.000001962 7 1 -0.000000710 -0.000031319 -0.000012941 8 6 -0.000043368 -0.000255586 -0.000015058 9 8 0.000024570 0.000150557 -0.000006998 10 8 0.000074627 0.000043518 0.000105932 11 6 -0.000053035 0.000034370 -0.000082947 12 6 0.000015602 0.000002643 0.000019595 13 1 -0.000003408 -0.000000458 -0.000001401 14 1 -0.000003632 0.000003943 -0.000000280 15 1 0.000000555 0.000000351 -0.000002048 16 1 0.000012643 -0.000008629 0.000004564 17 1 0.000001127 -0.000007476 0.000014786 18 1 0.000031911 -0.000024681 -0.000011313 19 6 0.000035524 0.000071363 -0.000029344 20 1 0.000008398 0.000043584 0.000016615 21 1 -0.000002065 -0.000061420 0.000005357 22 1 -0.000010494 0.000009239 -0.000037746 23 1 0.000040363 -0.000022880 -0.000017486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255586 RMS 0.000061654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209658 RMS 0.000044014 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 16 out of 31 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 3 4 5 6 DE= -2.41D-06 DEPred=-2.28D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 5.0010D+00 1.4461D-01 Trust test= 1.06D+00 RLast= 4.82D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00226 0.00251 0.00578 0.00721 Eigenvalues --- 0.00825 0.01858 0.02166 0.02624 0.02864 Eigenvalues --- 0.05442 0.05514 0.05681 0.05807 0.07007 Eigenvalues --- 0.07298 0.07465 0.07579 0.07752 0.10982 Eigenvalues --- 0.11866 0.13320 0.13631 0.14007 0.15166 Eigenvalues --- 0.15996 0.16022 0.16178 0.16432 0.16517 Eigenvalues --- 0.17312 0.18479 0.19799 0.20883 0.22348 Eigenvalues --- 0.22887 0.23652 0.26249 0.26939 0.28330 Eigenvalues --- 0.30450 0.32598 0.33439 0.33689 0.34046 Eigenvalues --- 0.34324 0.34507 0.34552 0.34619 0.34644 Eigenvalues --- 0.34821 0.34966 0.35246 0.35464 0.35976 Eigenvalues --- 0.36281 0.37304 0.39868 0.47614 0.50003 Eigenvalues --- 0.60299 0.902341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.60675803D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51465 -1.70535 0.04190 0.19390 -0.04511 Iteration 1 RMS(Cart)= 0.00518257 RMS(Int)= 0.00003342 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56306 0.00005 0.00028 -0.00017 0.00011 2.56317 R2 2.74822 -0.00006 -0.00048 0.00037 -0.00011 2.74811 R3 2.04105 0.00002 0.00003 0.00002 0.00004 2.04109 R4 2.55119 -0.00015 -0.00126 0.00095 -0.00031 2.55088 R5 2.04989 -0.00002 0.00002 -0.00003 -0.00001 2.04988 R6 2.74332 0.00002 -0.00060 0.00056 -0.00004 2.74328 R7 2.74264 -0.00007 -0.00016 0.00012 -0.00004 2.74260 R8 2.06899 0.00002 0.00012 -0.00000 0.00011 2.06911 R9 2.05735 -0.00005 -0.00025 0.00014 -0.00011 2.05724 R10 2.06925 -0.00001 -0.00014 0.00006 -0.00008 2.06916 R11 2.29976 0.00015 0.00023 -0.00000 0.00022 2.29999 R12 2.57701 -0.00010 -0.00008 -0.00027 -0.00035 2.57666 R13 2.72203 0.00006 0.00018 0.00013 0.00031 2.72234 R14 2.86168 -0.00002 -0.00009 -0.00000 -0.00010 2.86158 R15 2.06343 -0.00001 -0.00004 -0.00001 -0.00006 2.06338 R16 2.06343 -0.00001 -0.00003 -0.00001 -0.00005 2.06339 R17 2.06473 0.00000 0.00002 -0.00001 0.00001 2.06475 R18 2.06314 -0.00000 -0.00001 -0.00001 -0.00002 2.06312 R19 2.06313 -0.00000 -0.00002 0.00001 -0.00001 2.06312 R20 2.06880 -0.00002 -0.00015 0.00023 0.00007 2.06887 R21 2.06898 0.00003 -0.00016 0.00007 -0.00008 2.06889 R22 2.05731 -0.00004 -0.00014 0.00003 -0.00011 2.05720 A1 2.07395 -0.00002 -0.00000 -0.00006 -0.00006 2.07389 A2 2.15168 0.00000 -0.00001 0.00002 0.00001 2.15169 A3 2.05756 0.00002 0.00001 0.00003 0.00005 2.05760 A4 2.22203 -0.00006 -0.00007 -0.00022 -0.00030 2.22173 A5 2.04871 0.00004 -0.00034 0.00042 0.00008 2.04878 A6 2.01245 0.00003 0.00044 -0.00020 0.00023 2.01267 A7 2.11879 0.00021 0.00098 -0.00016 0.00077 2.11956 A8 2.09944 -0.00009 -0.00074 0.00054 -0.00025 2.09919 A9 2.06495 -0.00012 -0.00010 -0.00038 -0.00052 2.06443 A10 1.93954 0.00007 0.00073 -0.00023 0.00050 1.94004 A11 1.91154 -0.00005 -0.00031 0.00005 -0.00025 1.91129 A12 1.94076 -0.00004 0.00014 -0.00048 -0.00033 1.94043 A13 1.89009 -0.00001 -0.00017 0.00022 0.00005 1.89014 A14 1.89029 -0.00001 -0.00032 0.00029 -0.00003 1.89026 A15 1.89021 0.00003 -0.00011 0.00018 0.00007 1.89028 A16 2.21178 -0.00005 -0.00011 -0.00013 -0.00025 2.21154 A17 1.93749 0.00002 0.00008 0.00010 0.00018 1.93768 A18 2.13391 0.00002 0.00003 0.00003 0.00006 2.13397 A19 2.02272 0.00001 -0.00004 0.00004 0.00000 2.02272 A20 1.87959 -0.00001 -0.00007 -0.00003 -0.00010 1.87949 A21 1.90148 -0.00000 0.00008 -0.00022 -0.00015 1.90134 A22 1.90153 -0.00000 -0.00019 0.00005 -0.00014 1.90139 A23 1.95215 0.00001 0.00007 0.00004 0.00012 1.95227 A24 1.95214 0.00001 0.00006 0.00010 0.00016 1.95229 A25 1.87611 -0.00000 0.00004 0.00005 0.00009 1.87621 A26 1.91616 0.00000 0.00004 -0.00001 0.00003 1.91619 A27 1.93775 0.00000 0.00006 -0.00004 0.00002 1.93777 A28 1.93774 0.00000 -0.00006 0.00006 -0.00000 1.93773 A29 1.88994 -0.00000 -0.00003 0.00001 -0.00002 1.88992 A30 1.88997 -0.00000 -0.00002 -0.00002 -0.00004 1.88994 A31 1.89092 -0.00000 0.00001 0.00000 0.00001 1.89093 A32 1.93785 -0.00006 0.00027 -0.00007 0.00020 1.93805 A33 1.93788 0.00010 -0.00033 0.00028 -0.00004 1.93784 A34 1.91006 -0.00002 0.00015 -0.00030 -0.00014 1.90991 A35 1.88782 -0.00000 -0.00017 0.00025 0.00007 1.88789 A36 1.89441 0.00001 0.00006 -0.00006 0.00001 1.89442 A37 1.89476 -0.00002 0.00001 -0.00011 -0.00009 1.89466 D1 3.14052 0.00002 0.00171 -0.00050 0.00121 -3.14146 D2 0.00004 -0.00003 -0.00017 0.00027 0.00011 0.00014 D3 -0.00041 0.00000 0.00357 -0.00241 0.00116 0.00075 D4 -3.14090 -0.00004 0.00170 -0.00163 0.00006 -3.14083 D5 0.00044 -0.00001 0.00165 -0.00143 0.00022 0.00065 D6 -3.14117 -0.00000 0.00198 -0.00169 0.00029 -3.14087 D7 3.14141 0.00001 -0.00011 0.00037 0.00026 -3.14152 D8 -0.00020 0.00001 0.00021 0.00012 0.00033 0.00014 D9 -3.14159 -0.00004 0.00000 0.00000 -0.00000 -3.14159 D10 -0.00014 -0.00003 0.00094 -0.00072 0.00022 0.00007 D11 -0.00109 0.00000 0.00184 -0.00076 0.00108 -0.00001 D12 3.14036 0.00001 0.00278 -0.00148 0.00130 -3.14153 D13 -2.09546 0.00002 0.00479 0.00027 0.00506 -2.09040 D14 -0.00791 0.00002 0.00484 0.00043 0.00526 -0.00265 D15 2.08056 0.00001 0.00460 0.00039 0.00498 2.08554 D16 1.04628 0.00001 0.00386 0.00098 0.00484 1.05112 D17 3.13383 0.00002 0.00390 0.00114 0.00505 3.13888 D18 -1.06089 -0.00000 0.00366 0.00110 0.00477 -1.05613 D19 -1.03798 -0.00003 -0.01391 -0.00020 -0.01411 -1.05210 D20 1.06296 -0.00002 -0.01417 0.00026 -0.01392 1.04904 D21 -3.12888 0.00000 -0.01426 0.00011 -0.01415 3.14015 D22 2.10347 -0.00003 -0.01301 -0.00090 -0.01390 2.08956 D23 -2.07878 -0.00001 -0.01327 -0.00044 -0.01371 -2.09248 D24 0.01257 0.00001 -0.01336 -0.00059 -0.01394 -0.00137 D25 3.14156 -0.00001 -0.00004 -0.00015 -0.00019 3.14137 D26 -0.00004 -0.00000 0.00027 -0.00039 -0.00012 -0.00016 D27 -3.14100 0.00000 -0.00017 0.00012 -0.00005 -3.14105 D28 -1.02037 0.00000 -0.00008 0.00003 -0.00005 -1.02043 D29 1.02155 -0.00000 -0.00010 -0.00001 -0.00010 1.02145 D30 -3.14130 -0.00000 -0.00025 -0.00012 -0.00037 3.14151 D31 -1.05207 -0.00000 -0.00022 -0.00015 -0.00037 -1.05244 D32 1.05263 -0.00000 -0.00022 -0.00013 -0.00035 1.05229 D33 1.05314 0.00000 -0.00035 0.00015 -0.00020 1.05294 D34 -3.14082 0.00000 -0.00032 0.00012 -0.00020 -3.14101 D35 -1.03611 0.00000 -0.00031 0.00014 -0.00017 -1.03629 D36 -1.05250 -0.00001 -0.00050 -0.00002 -0.00052 -1.05302 D37 1.03672 -0.00001 -0.00047 -0.00004 -0.00051 1.03621 D38 3.14143 -0.00001 -0.00046 -0.00002 -0.00049 3.14094 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.025294 0.001800 NO RMS Displacement 0.005183 0.001200 NO Predicted change in Energy=-7.038997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100937 -0.099589 0.066025 2 6 0 0.587477 0.638871 0.971843 3 7 0 1.201496 0.197296 2.089937 4 6 0 1.907021 1.105803 2.975507 5 1 0 2.964592 0.834762 3.058798 6 1 0 1.843814 2.119015 2.582372 7 1 0 1.470076 1.098589 3.979475 8 6 0 -0.692618 0.570887 -1.080785 9 8 0 -0.641331 1.760129 -1.334570 10 8 0 -1.344743 -0.317359 -1.883847 11 6 0 -1.972566 0.237391 -3.055779 12 6 0 -2.635509 -0.899744 -3.804433 13 1 0 -3.124278 -0.515790 -4.703042 14 1 0 -1.902057 -1.649588 -4.107281 15 1 0 -3.390888 -1.388238 -3.185795 16 1 0 -2.694600 0.995520 -2.745722 17 1 0 -1.213484 0.735533 -3.662318 18 1 0 -0.235109 -1.167919 0.151385 19 6 0 1.168990 -1.212155 2.434499 20 1 0 0.140011 -1.559182 2.573630 21 1 0 1.630781 -1.819332 1.649200 22 1 0 1.716278 -1.370914 3.362060 23 1 0 0.662330 1.706013 0.792148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356371 0.000000 3 N 2.425014 1.349868 0.000000 4 C 3.734964 2.444155 1.451684 0.000000 5 H 4.384880 3.169295 2.110346 1.094923 0.000000 6 H 3.877662 2.522501 2.085202 1.088645 1.769867 7 H 4.383926 3.167992 2.110644 1.094954 1.775058 8 C 1.454235 2.420030 3.712239 4.847449 5.530006 9 O 2.390030 2.843718 4.191147 5.049654 5.758530 10 O 2.323031 3.578101 4.747542 6.017697 6.657889 11 C 3.655436 4.789232 6.046046 7.223694 7.881652 12 C 4.695183 5.963873 7.118266 8.403832 9.026272 13 H 5.661962 6.878567 8.084886 9.322213 9.957132 14 H 4.802396 6.101829 7.172763 8.501008 9.011601 15 H 4.801951 6.101026 7.171978 8.499984 9.183071 16 H 3.978979 4.971873 6.261016 7.342993 8.108313 17 H 3.979414 4.972751 6.261811 7.344071 7.914516 18 H 1.080100 2.148089 2.772297 4.211199 4.764648 19 C 2.908640 2.429777 1.451320 2.492049 2.793529 20 H 2.911452 2.756335 2.108536 3.222728 3.734249 21 H 2.909090 2.755005 2.108393 3.223634 3.287892 22 H 3.972705 3.320627 2.083885 2.513948 2.552501 23 H 2.090461 1.084751 2.061840 2.583905 3.346220 6 7 8 9 10 6 H 0.000000 7 H 1.769985 0.000000 8 C 4.716875 5.528287 0.000000 9 O 4.652653 5.756280 1.217100 0.000000 10 O 6.004158 6.656325 1.363508 2.261072 0.000000 11 C 7.063569 7.879610 2.376991 2.655838 1.440603 12 C 8.364718 9.024322 3.654564 4.141484 2.386190 13 H 9.203336 9.954919 4.496063 4.763553 3.339758 14 H 8.543147 9.182559 3.943720 4.572037 2.651244 15 H 8.542522 9.008573 3.943336 4.571577 2.651144 16 H 7.088584 7.910969 2.638230 2.606125 2.070893 17 H 7.089234 8.107423 2.638697 2.606831 2.070935 18 H 4.586453 4.764346 2.179679 3.308556 2.469191 19 C 3.402050 2.795915 4.359133 5.130069 5.076181 20 H 4.053659 3.287738 4.311057 5.186748 4.859601 21 H 4.052995 3.737683 4.308613 5.184391 4.857168 22 H 3.578237 2.557394 5.414078 6.117196 6.164362 23 H 2.184348 3.343721 2.575320 2.495073 3.909389 11 12 13 14 15 11 C 0.000000 12 C 1.514283 0.000000 13 H 2.146438 1.092618 0.000000 14 H 2.161323 1.091758 1.770382 0.000000 15 H 2.161299 1.091758 1.770391 1.770327 0.000000 16 H 1.091892 2.171725 2.509937 3.078728 2.522060 17 H 1.091898 2.171747 2.509990 2.522088 3.078728 18 H 3.908907 4.634903 5.686654 4.598582 4.598288 19 C 6.489508 7.314101 8.358323 7.239997 7.239558 20 H 6.275421 6.986992 8.043271 6.986615 6.757770 21 H 6.273041 6.984911 8.041192 6.756243 6.984281 22 H 7.575148 8.397539 9.445003 8.304280 8.304087 23 H 4.889383 6.228504 7.033628 6.468426 6.467379 16 17 18 19 20 16 H 0.000000 17 H 1.761093 0.000000 18 H 4.372961 4.373177 0.000000 19 C 6.829044 6.829411 2.680683 0.000000 20 H 6.546528 6.781203 2.482151 1.094798 0.000000 21 H 6.778469 6.544417 2.479785 1.094811 1.773314 22 H 7.896889 7.896994 3.762652 1.088622 1.772479 23 H 4.928519 4.929785 3.078223 3.386698 3.756060 21 22 23 21 H 0.000000 22 H 1.772648 0.000000 23 H 3.755062 4.145205 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9159346 0.4822059 0.4339938 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9209892117 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000021 0.000055 0.000004 Rot= 1.000000 0.000094 0.000083 0.000105 Ang= 0.02 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 Symmetry not 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) = -479.924970593 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039650 0.000002441 -0.000022324 2 6 0.000007761 -0.000015077 0.000012711 3 7 0.000009638 0.000005989 -0.000032238 4 6 0.000021487 0.000001623 0.000033083 5 1 -0.000006276 0.000002896 -0.000006422 6 1 -0.000009624 -0.000001966 0.000004496 7 1 -0.000005495 -0.000002963 -0.000009234 8 6 -0.000004680 -0.000054015 0.000011564 9 8 0.000003802 0.000034821 -0.000002352 10 8 0.000010795 0.000013553 0.000007252 11 6 -0.000005890 0.000003771 -0.000005207 12 6 0.000000403 -0.000001089 -0.000000354 13 1 0.000000650 0.000000192 0.000000913 14 1 0.000000025 -0.000001531 -0.000000258 15 1 0.000000024 0.000000393 -0.000000136 16 1 0.000001859 0.000001285 0.000000614 17 1 -0.000001094 -0.000002441 0.000001874 18 1 0.000012723 -0.000000825 0.000003426 19 6 -0.000003450 0.000048536 -0.000004491 20 1 -0.000016852 -0.000008428 -0.000002211 21 1 0.000002232 -0.000006203 0.000012424 22 1 0.000007192 -0.000009796 -0.000006061 23 1 0.000014421 -0.000011168 0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054015 RMS 0.000014236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034640 RMS 0.000008587 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 16 out of 31 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 3 4 5 6 7 DE= -1.10D-06 DEPred=-7.04D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0010D+00 1.0933D-01 Trust test= 1.56D+00 RLast= 3.64D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00173 0.00251 0.00578 0.00729 Eigenvalues --- 0.00824 0.01848 0.02165 0.02586 0.02875 Eigenvalues --- 0.05439 0.05497 0.05680 0.05806 0.06999 Eigenvalues --- 0.07299 0.07465 0.07600 0.07763 0.10969 Eigenvalues --- 0.11915 0.13371 0.13639 0.13982 0.15153 Eigenvalues --- 0.15991 0.16021 0.16166 0.16374 0.16442 Eigenvalues --- 0.17274 0.18487 0.19762 0.20522 0.21622 Eigenvalues --- 0.22575 0.23178 0.26257 0.26984 0.28325 Eigenvalues --- 0.30397 0.32604 0.33391 0.33642 0.34057 Eigenvalues --- 0.34348 0.34508 0.34552 0.34619 0.34645 Eigenvalues --- 0.34824 0.34979 0.35356 0.35456 0.35965 Eigenvalues --- 0.36303 0.37281 0.38398 0.48367 0.49625 Eigenvalues --- 0.60543 0.896161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.13994344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22605 -0.27599 0.04118 -0.04164 0.07325 RFO-DIIS coefs: -0.02286 Iteration 1 RMS(Cart)= 0.00079932 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56317 0.00002 0.00005 -0.00001 0.00004 2.56321 R2 2.74811 -0.00002 -0.00005 -0.00002 -0.00007 2.74804 R3 2.04109 -0.00000 0.00001 -0.00001 -0.00000 2.04109 R4 2.55088 -0.00002 -0.00014 0.00006 -0.00008 2.55080 R5 2.04988 -0.00001 -0.00001 -0.00002 -0.00003 2.04985 R6 2.74328 0.00001 -0.00000 0.00004 0.00003 2.74332 R7 2.74260 -0.00002 -0.00007 -0.00002 -0.00009 2.74250 R8 2.06911 -0.00001 0.00004 -0.00004 -0.00001 2.06910 R9 2.05724 -0.00000 -0.00006 0.00005 -0.00001 2.05724 R10 2.06916 -0.00001 -0.00004 -0.00001 -0.00005 2.06912 R11 2.29999 0.00003 0.00010 -0.00002 0.00007 2.30006 R12 2.57666 -0.00001 -0.00015 0.00008 -0.00008 2.57658 R13 2.72234 0.00000 0.00013 -0.00009 0.00004 2.72238 R14 2.86158 0.00000 -0.00004 0.00004 -0.00000 2.86158 R15 2.06338 -0.00000 -0.00002 0.00001 -0.00001 2.06337 R16 2.06339 -0.00000 -0.00002 0.00001 -0.00001 2.06338 R17 2.06475 -0.00000 0.00001 -0.00001 -0.00000 2.06475 R18 2.06312 0.00000 -0.00001 0.00001 0.00000 2.06313 R19 2.06312 -0.00000 -0.00001 0.00001 -0.00000 2.06312 R20 2.06887 0.00002 -0.00005 0.00009 0.00004 2.06891 R21 2.06889 -0.00000 0.00002 -0.00001 0.00001 2.06890 R22 2.05720 -0.00000 -0.00002 0.00002 0.00000 2.05720 A1 2.07389 -0.00001 -0.00003 -0.00001 -0.00003 2.07385 A2 2.15169 -0.00001 0.00002 -0.00009 -0.00008 2.15162 A3 2.05760 0.00001 0.00001 0.00010 0.00011 2.05772 A4 2.22173 0.00001 -0.00000 0.00006 0.00005 2.22178 A5 2.04878 0.00000 -0.00002 0.00007 0.00004 2.04883 A6 2.01267 -0.00001 0.00004 -0.00013 -0.00009 2.01258 A7 2.11956 0.00003 0.00033 -0.00019 0.00011 2.11967 A8 2.09919 -0.00002 0.00009 -0.00012 -0.00006 2.09913 A9 2.06443 -0.00001 -0.00035 0.00032 -0.00005 2.06438 A10 1.94004 0.00000 0.00031 -0.00018 0.00013 1.94017 A11 1.91129 -0.00000 -0.00010 0.00004 -0.00005 1.91124 A12 1.94043 -0.00001 -0.00021 -0.00001 -0.00023 1.94020 A13 1.89014 0.00000 -0.00001 0.00008 0.00007 1.89021 A14 1.89026 0.00001 -0.00002 0.00013 0.00010 1.89037 A15 1.89028 0.00000 0.00003 -0.00005 -0.00002 1.89026 A16 2.21154 -0.00001 -0.00006 -0.00000 -0.00006 2.21147 A17 1.93768 0.00001 0.00010 -0.00004 0.00006 1.93773 A18 2.13397 0.00000 -0.00003 0.00004 0.00001 2.13398 A19 2.02272 0.00001 -0.00003 0.00006 0.00004 2.02276 A20 1.87949 -0.00000 -0.00002 -0.00000 -0.00003 1.87946 A21 1.90134 0.00000 -0.00003 0.00001 -0.00001 1.90132 A22 1.90139 0.00000 -0.00008 0.00005 -0.00003 1.90136 A23 1.95227 0.00000 0.00005 -0.00001 0.00005 1.95232 A24 1.95229 -0.00000 0.00003 -0.00003 0.00001 1.95230 A25 1.87621 -0.00000 0.00004 -0.00002 0.00001 1.87622 A26 1.91619 -0.00000 0.00003 -0.00003 -0.00000 1.91618 A27 1.93777 0.00000 0.00001 0.00001 0.00001 1.93778 A28 1.93773 0.00000 -0.00002 0.00002 -0.00000 1.93773 A29 1.88992 -0.00000 -0.00001 0.00000 -0.00000 1.88992 A30 1.88994 0.00000 -0.00001 0.00001 -0.00000 1.88994 A31 1.89093 -0.00000 0.00001 -0.00001 -0.00000 1.89093 A32 1.93805 0.00000 -0.00015 0.00009 -0.00007 1.93799 A33 1.93784 0.00001 0.00028 -0.00009 0.00019 1.93802 A34 1.90991 0.00001 -0.00004 0.00011 0.00007 1.90998 A35 1.88789 -0.00001 0.00003 -0.00008 -0.00005 1.88784 A36 1.89442 0.00000 -0.00007 0.00009 0.00003 1.89444 A37 1.89466 -0.00002 -0.00006 -0.00012 -0.00018 1.89449 D1 -3.14146 -0.00001 -0.00002 -0.00020 -0.00021 3.14152 D2 0.00014 -0.00000 -0.00023 -0.00007 -0.00031 -0.00016 D3 0.00075 -0.00001 -0.00056 -0.00002 -0.00057 0.00018 D4 -3.14083 -0.00001 -0.00077 0.00011 -0.00066 -3.14150 D5 0.00065 -0.00000 -0.00024 -0.00008 -0.00031 0.00034 D6 -3.14087 -0.00000 -0.00018 -0.00011 -0.00030 -3.14117 D7 -3.14152 0.00000 0.00027 -0.00025 0.00003 -3.14149 D8 0.00014 0.00000 0.00033 -0.00028 0.00004 0.00018 D9 -3.14159 0.00001 -0.00000 0.00000 -0.00000 3.14159 D10 0.00007 0.00000 -0.00022 -0.00008 -0.00029 -0.00022 D11 -0.00001 0.00001 0.00021 -0.00012 0.00009 0.00008 D12 -3.14153 0.00000 -0.00000 -0.00020 -0.00020 3.14146 D13 -2.09040 -0.00000 0.00200 0.00002 0.00202 -2.08838 D14 -0.00265 0.00000 0.00212 0.00004 0.00215 -0.00049 D15 2.08554 -0.00000 0.00196 -0.00001 0.00195 2.08749 D16 1.05112 0.00001 0.00220 0.00010 0.00230 1.05342 D17 3.13888 0.00001 0.00232 0.00011 0.00244 3.14131 D18 -1.05613 0.00000 0.00216 0.00007 0.00224 -1.05389 D19 -1.05210 0.00001 0.00097 0.00015 0.00112 -1.05098 D20 1.04904 0.00001 0.00109 0.00005 0.00114 1.05018 D21 3.14015 -0.00000 0.00117 -0.00009 0.00108 3.14123 D22 2.08956 -0.00000 0.00075 0.00008 0.00084 2.09040 D23 -2.09248 -0.00000 0.00088 -0.00003 0.00086 -2.09163 D24 -0.00137 -0.00001 0.00096 -0.00016 0.00080 -0.00057 D25 3.14137 -0.00000 -0.00011 0.00003 -0.00008 3.14129 D26 -0.00016 -0.00000 -0.00006 -0.00001 -0.00007 -0.00023 D27 -3.14105 -0.00000 0.00005 0.00014 0.00019 -3.14086 D28 -1.02043 0.00000 0.00009 0.00014 0.00023 -1.02020 D29 1.02145 0.00000 0.00007 0.00015 0.00022 1.02167 D30 3.14151 0.00000 -0.00005 0.00005 0.00001 3.14152 D31 -1.05244 0.00000 -0.00004 0.00004 0.00001 -1.05243 D32 1.05229 0.00000 -0.00004 0.00005 0.00001 1.05230 D33 1.05294 0.00000 -0.00003 0.00004 0.00001 1.05295 D34 -3.14101 0.00000 -0.00002 0.00003 0.00001 -3.14100 D35 -1.03629 0.00000 -0.00002 0.00004 0.00002 -1.03627 D36 -1.05302 -0.00000 -0.00014 0.00009 -0.00005 -1.05307 D37 1.03621 -0.00000 -0.00013 0.00008 -0.00004 1.03617 D38 3.14094 -0.00000 -0.00013 0.00009 -0.00004 3.14090 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-4.225191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100875 -0.099706 0.065960 2 6 0 0.587663 0.638776 0.971700 3 7 0 1.201622 0.197326 2.089824 4 6 0 1.907316 1.105779 2.975344 5 1 0 2.965293 0.835883 3.057145 6 1 0 1.842404 2.119280 2.583242 7 1 0 1.471444 1.097074 3.979739 8 6 0 -0.692656 0.570783 -1.080745 9 8 0 -0.641581 1.760121 -1.334305 10 8 0 -1.344578 -0.317406 -1.883964 11 6 0 -1.972579 0.237421 -3.055791 12 6 0 -2.635482 -0.899719 -3.804468 13 1 0 -3.124379 -0.515738 -4.702995 14 1 0 -1.901993 -1.649473 -4.107454 15 1 0 -3.390753 -1.388334 -3.185796 16 1 0 -2.694616 0.995474 -2.745570 17 1 0 -1.213577 0.735660 -3.662341 18 1 0 -0.234727 -1.168080 0.151255 19 6 0 1.168599 -1.211977 2.434727 20 1 0 0.139394 -1.558779 2.572925 21 1 0 1.631070 -1.819597 1.650162 22 1 0 1.714968 -1.370632 3.362848 23 1 0 0.662772 1.705862 0.791867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356394 0.000000 3 N 2.425026 1.349824 0.000000 4 C 3.735042 2.444210 1.451701 0.000000 5 H 4.384507 3.168762 2.110450 1.094921 0.000000 6 H 3.877749 2.522565 2.085178 1.088642 1.769907 7 H 4.384305 3.168502 2.110480 1.094929 1.775101 8 C 1.454199 2.419994 3.712179 4.847467 5.529286 9 O 2.389992 2.843610 4.190989 5.049566 5.757481 10 O 2.323014 3.578080 4.747534 6.017736 6.657298 11 C 3.655443 4.789218 6.046033 7.223726 7.880908 12 C 4.695154 5.963842 7.118255 8.403861 9.025670 13 H 5.661942 6.878541 8.084871 9.322240 9.956442 14 H 4.802415 6.101826 7.172820 8.501075 9.011045 15 H 4.801851 6.100962 7.171917 8.499987 9.182634 16 H 3.978896 4.971789 6.260890 7.342942 8.107498 17 H 3.979469 4.972745 6.261821 7.344102 7.913564 18 H 1.080099 2.148066 2.772271 4.211207 4.764472 19 C 2.908568 2.429655 1.451270 2.491980 2.794502 20 H 2.910583 2.755742 2.108464 3.222942 3.735583 21 H 2.909872 2.755469 2.108485 3.223390 3.288058 22 H 3.972657 3.320561 2.083892 2.513916 2.554501 23 H 2.090496 1.084736 2.061731 2.583904 3.345138 6 7 8 9 10 6 H 0.000000 7 H 1.769949 0.000000 8 C 4.716903 5.528907 0.000000 9 O 4.652564 5.757045 1.217138 0.000000 10 O 6.004184 6.656857 1.363468 2.261073 0.000000 11 C 7.063581 7.880290 2.377002 2.655877 1.440624 12 C 8.364727 9.024849 3.654534 4.141508 2.386180 13 H 9.203341 9.955532 4.496054 4.763600 3.339755 14 H 8.543384 9.182935 3.943729 4.572124 2.651230 15 H 8.542311 9.009056 3.943235 4.571513 2.651129 16 H 7.088280 7.911773 2.638152 2.606013 2.070899 17 H 7.089480 8.108104 2.638784 2.607001 2.070926 18 H 4.586477 4.764371 2.179717 3.308592 2.469318 19 C 3.401962 2.794727 4.359019 5.129885 5.076160 20 H 4.053204 3.287406 4.310063 5.185698 4.858708 21 H 4.053400 3.736225 4.309464 5.185207 4.858097 22 H 3.578200 2.555276 5.413988 6.117041 6.164344 23 H 2.184370 3.344712 2.575318 2.494973 3.909365 11 12 13 14 15 11 C 0.000000 12 C 1.514281 0.000000 13 H 2.146433 1.092617 0.000000 14 H 2.161330 1.091759 1.770381 0.000000 15 H 2.161296 1.091758 1.770388 1.770327 0.000000 16 H 1.091888 2.171755 2.509974 3.078754 2.522091 17 H 1.091892 2.171745 2.510004 2.522082 3.078724 18 H 3.909054 4.635017 5.686772 4.598708 4.598360 19 C 6.489494 7.314102 8.358318 7.240170 7.239411 20 H 6.274489 6.986089 8.042335 6.985911 6.756764 21 H 6.274043 6.985889 8.042198 6.757339 6.985069 22 H 7.575141 8.397535 9.444995 8.304551 8.303820 23 H 4.889362 6.228469 7.033599 6.468356 6.467373 16 17 18 19 20 16 H 0.000000 17 H 1.761093 0.000000 18 H 4.373055 4.373315 0.000000 19 C 6.828817 6.829516 2.680577 0.000000 20 H 6.545396 6.780378 2.481350 1.094821 0.000000 21 H 6.779281 6.545537 2.480403 1.094817 1.773306 22 H 7.896560 7.897223 3.762535 1.088623 1.772515 23 H 4.928505 4.929701 3.078219 3.386537 3.755525 21 22 23 21 H 0.000000 22 H 1.772540 0.000000 23 H 3.755414 4.145103 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9162068 0.4822069 0.4339980 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9240966567 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.14D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000021 -0.000018 -0.000012 Rot= 1.000000 0.000001 -0.000003 0.000001 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) = -479.924970649 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005746 0.000000536 0.000004793 2 6 0.000005236 0.000003513 -0.000016949 3 7 0.000008786 -0.000011146 0.000001630 4 6 0.000000684 0.000003777 0.000004731 5 1 -0.000000677 -0.000000912 -0.000000183 6 1 -0.000001076 0.000001572 0.000003576 7 1 0.000000699 0.000002014 -0.000001232 8 6 0.000000035 0.000007619 -0.000000639 9 8 -0.000000499 -0.000005316 -0.000000422 10 8 -0.000002360 0.000001904 -0.000004064 11 6 0.000003782 -0.000002847 0.000005790 12 6 -0.000001977 0.000000182 -0.000001640 13 1 0.000000176 0.000000169 -0.000000156 14 1 0.000000027 0.000000226 0.000000619 15 1 -0.000000125 0.000000486 0.000000141 16 1 -0.000000439 0.000000496 -0.000000601 17 1 0.000000012 0.000000502 -0.000001419 18 1 0.000000184 0.000000423 0.000001180 19 6 -0.000004978 -0.000001533 0.000006932 20 1 -0.000001624 -0.000003236 -0.000001376 21 1 0.000000136 0.000003167 0.000000830 22 1 0.000002095 -0.000001927 0.000000112 23 1 -0.000002348 0.000000331 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016949 RMS 0.000003704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016622 RMS 0.000002706 Search for a local minimum. Step number 8 out of a maximum of 107 on scan point 16 out of 31 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 3 4 5 6 7 8 DE= -5.69D-08 DEPred=-4.23D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.02D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00163 0.00251 0.00578 0.00696 Eigenvalues --- 0.00796 0.01831 0.02162 0.02597 0.02846 Eigenvalues --- 0.05440 0.05506 0.05681 0.05807 0.06994 Eigenvalues --- 0.07287 0.07414 0.07593 0.07713 0.10977 Eigenvalues --- 0.11772 0.13252 0.13635 0.13993 0.15179 Eigenvalues --- 0.15993 0.16024 0.16171 0.16303 0.16449 Eigenvalues --- 0.17230 0.18553 0.19779 0.20442 0.21670 Eigenvalues --- 0.22620 0.23153 0.26421 0.27046 0.28294 Eigenvalues --- 0.30380 0.32546 0.33332 0.33663 0.34106 Eigenvalues --- 0.34348 0.34507 0.34552 0.34619 0.34647 Eigenvalues --- 0.34835 0.34961 0.35268 0.35468 0.36042 Eigenvalues --- 0.36318 0.37440 0.38707 0.48760 0.51258 Eigenvalues --- 0.60708 0.896811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.53835996D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.20064 -0.21770 0.01706 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020694 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 -0.00000 0.00001 -0.00001 -0.00000 2.56321 R2 2.74804 0.00000 -0.00001 0.00002 0.00001 2.74805 R3 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R4 2.55080 0.00002 -0.00001 0.00004 0.00003 2.55083 R5 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04986 R6 2.74332 0.00001 0.00001 0.00002 0.00002 2.74334 R7 2.74250 0.00000 -0.00002 0.00002 0.00001 2.74251 R8 2.06910 -0.00000 -0.00000 0.00001 0.00000 2.06910 R9 2.05724 0.00000 0.00000 -0.00000 -0.00000 2.05723 R10 2.06912 -0.00000 -0.00001 -0.00000 -0.00001 2.06911 R11 2.30006 -0.00001 0.00001 -0.00002 -0.00001 2.30005 R12 2.57658 0.00000 -0.00001 0.00001 0.00000 2.57658 R13 2.72238 -0.00000 0.00000 -0.00001 -0.00001 2.72237 R14 2.86158 0.00000 0.00000 0.00000 0.00000 2.86158 R15 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 R16 2.06338 0.00000 -0.00000 0.00000 0.00000 2.06338 R17 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R18 2.06313 -0.00000 0.00000 -0.00000 -0.00000 2.06313 R19 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R20 2.06891 0.00000 0.00001 -0.00001 -0.00000 2.06891 R21 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06891 R22 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 A1 2.07385 0.00000 -0.00001 0.00001 -0.00000 2.07385 A2 2.15162 -0.00000 -0.00002 0.00001 -0.00001 2.15161 A3 2.05772 0.00000 0.00002 -0.00001 0.00001 2.05772 A4 2.22178 0.00000 0.00002 -0.00001 0.00000 2.22178 A5 2.04883 -0.00000 0.00001 -0.00002 -0.00001 2.04882 A6 2.01258 0.00000 -0.00002 0.00003 0.00001 2.01259 A7 2.11967 -0.00000 0.00001 -0.00001 -0.00000 2.11967 A8 2.09913 0.00000 -0.00001 0.00002 0.00002 2.09915 A9 2.06438 -0.00000 -0.00000 -0.00001 -0.00001 2.06436 A10 1.94017 -0.00000 0.00002 0.00001 0.00003 1.94019 A11 1.91124 0.00000 -0.00001 0.00002 0.00001 1.91125 A12 1.94020 0.00000 -0.00004 0.00001 -0.00003 1.94017 A13 1.89021 0.00000 0.00001 0.00000 0.00001 1.89022 A14 1.89037 -0.00000 0.00002 -0.00002 0.00000 1.89037 A15 1.89026 -0.00000 -0.00001 -0.00002 -0.00003 1.89023 A16 2.21147 0.00000 -0.00001 0.00001 0.00000 2.21148 A17 1.93773 0.00000 0.00001 -0.00001 -0.00000 1.93773 A18 2.13398 -0.00000 0.00000 -0.00000 -0.00000 2.13398 A19 2.02276 0.00000 0.00001 -0.00001 0.00000 2.02276 A20 1.87946 0.00000 -0.00000 0.00001 0.00001 1.87947 A21 1.90132 0.00000 -0.00000 0.00001 0.00001 1.90133 A22 1.90136 0.00000 -0.00000 0.00001 0.00001 1.90136 A23 1.95232 -0.00000 0.00001 -0.00002 -0.00001 1.95231 A24 1.95230 -0.00000 -0.00000 -0.00001 -0.00001 1.95229 A25 1.87622 0.00000 0.00000 -0.00001 -0.00000 1.87622 A26 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A27 1.93778 -0.00000 0.00000 -0.00001 -0.00001 1.93777 A28 1.93773 -0.00000 -0.00000 0.00000 -0.00000 1.93773 A29 1.88992 0.00000 0.00000 0.00000 0.00000 1.88993 A30 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A31 1.89093 0.00000 -0.00000 0.00000 -0.00000 1.89093 A32 1.93799 0.00000 -0.00002 0.00002 0.00001 1.93799 A33 1.93802 -0.00001 0.00004 -0.00004 -0.00000 1.93802 A34 1.90998 0.00000 0.00002 -0.00001 0.00001 1.90999 A35 1.88784 -0.00000 -0.00001 0.00001 -0.00000 1.88783 A36 1.89444 -0.00000 0.00001 0.00001 0.00001 1.89445 A37 1.89449 -0.00000 -0.00003 0.00001 -0.00002 1.89447 D1 3.14152 -0.00000 -0.00006 -0.00004 -0.00011 3.14141 D2 -0.00016 0.00000 -0.00006 0.00007 0.00000 -0.00016 D3 0.00018 -0.00000 -0.00013 -0.00000 -0.00014 0.00005 D4 -3.14150 0.00000 -0.00013 0.00011 -0.00002 -3.14152 D5 0.00034 0.00000 -0.00007 0.00008 0.00002 0.00036 D6 -3.14117 0.00000 -0.00006 0.00008 0.00002 -3.14115 D7 -3.14149 -0.00000 0.00000 0.00004 0.00004 -3.14145 D8 0.00018 -0.00000 0.00000 0.00004 0.00004 0.00022 D9 3.14159 0.00001 -0.00000 0.00000 0.00000 3.14159 D10 -0.00022 0.00001 -0.00006 0.00021 0.00015 -0.00007 D11 0.00008 0.00000 -0.00000 -0.00011 -0.00011 -0.00002 D12 3.14146 0.00000 -0.00006 0.00010 0.00004 3.14150 D13 -2.08838 -0.00000 0.00032 0.00012 0.00044 -2.08794 D14 -0.00049 0.00000 0.00034 0.00014 0.00049 -0.00001 D15 2.08749 -0.00000 0.00031 0.00013 0.00044 2.08793 D16 1.05342 0.00000 0.00038 -0.00008 0.00030 1.05372 D17 3.14131 0.00000 0.00040 -0.00006 0.00034 -3.14153 D18 -1.05389 0.00000 0.00037 -0.00007 0.00029 -1.05360 D19 -1.05098 0.00000 0.00046 -0.00008 0.00038 -1.05060 D20 1.05018 0.00000 0.00047 -0.00009 0.00038 1.05055 D21 3.14123 -0.00000 0.00046 -0.00010 0.00036 3.14159 D22 2.09040 0.00000 0.00041 0.00012 0.00053 2.09093 D23 -2.09163 0.00000 0.00041 0.00012 0.00052 -2.09110 D24 -0.00057 -0.00000 0.00040 0.00010 0.00050 -0.00007 D25 3.14129 0.00000 -0.00001 0.00001 -0.00000 3.14129 D26 -0.00023 0.00000 -0.00001 0.00001 -0.00000 -0.00023 D27 -3.14086 0.00000 0.00004 -0.00002 0.00002 -3.14084 D28 -1.02020 -0.00000 0.00005 -0.00003 0.00002 -1.02019 D29 1.02167 0.00000 0.00005 -0.00003 0.00002 1.02169 D30 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D31 -1.05243 0.00000 0.00001 0.00001 0.00002 -1.05241 D32 1.05230 -0.00000 0.00001 0.00001 0.00002 1.05231 D33 1.05295 -0.00000 0.00001 0.00001 0.00001 1.05296 D34 -3.14100 -0.00000 0.00001 0.00001 0.00001 -3.14099 D35 -1.03627 -0.00000 0.00001 0.00000 0.00001 -1.03626 D36 -1.05307 0.00000 -0.00000 0.00003 0.00003 -1.05304 D37 1.03617 0.00000 -0.00000 0.00003 0.00003 1.03620 D38 3.14090 0.00000 0.00000 0.00002 0.00002 3.14092 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.960717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4542 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3498 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4517 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4513 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0949 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2171 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3635 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4406 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5143 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0919 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0918 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0918 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0948 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.823 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.2786 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.8984 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2984 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.3891 -DE/DX = 0.0 ! ! A6 A(3,2,23) 115.3125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4484 -DE/DX = 0.0 ! ! A8 A(2,3,19) 120.2714 -DE/DX = 0.0 ! ! A9 A(4,3,19) 118.2802 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.1635 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.5059 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.1654 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3009 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.31 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3041 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.708 -DE/DX = 0.0 ! ! A17 A(1,8,10) 111.0239 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.268 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.8956 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.685 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9378 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.9397 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8596 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8586 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.4996 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7892 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0266 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.024 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2846 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2853 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3422 -DE/DX = 0.0 ! ! A32 A(3,19,20) 111.0385 -DE/DX = 0.0 ! ! A33 A(3,19,21) 111.0405 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.434 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.1651 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5436 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.5462 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9957 -DE/DX = 0.0 ! ! D2 D(8,1,2,23) -0.0092 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 0.0104 -DE/DX = 0.0 ! ! D4 D(18,1,2,23) -179.9946 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0197 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.9758 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.9942 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.0103 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) -0.0125 -DE/DX = 0.0 ! ! D11 D(23,2,3,4) 0.0048 -DE/DX = 0.0 ! ! D12 D(23,2,3,19) 179.9924 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -119.6556 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -0.0282 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 119.6044 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 60.3566 -DE/DX = 0.0 ! ! D17 D(19,3,4,6) -180.016 -DE/DX = 0.0 ! ! D18 D(19,3,4,7) -60.3834 -DE/DX = 0.0 ! ! D19 D(2,3,19,20) -60.2167 -DE/DX = 0.0 ! ! D20 D(2,3,19,21) 60.1707 -DE/DX = 0.0 ! ! D21 D(2,3,19,22) 179.9792 -DE/DX = 0.0 ! ! D22 D(4,3,19,20) 119.7713 -DE/DX = 0.0 ! ! D23 D(4,3,19,21) -119.8414 -DE/DX = 0.0 ! ! D24 D(4,3,19,22) -0.0328 -DE/DX = 0.0 ! ! D25 D(1,8,10,11) 179.9827 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.013 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.958 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.4532 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.5373 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9958 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.2999 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2923 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3296 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9661 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3739 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3363 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.368 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04346184 RMS(Int)= 0.01597151 Iteration 2 RMS(Cart)= 0.00253666 RMS(Int)= 0.01594469 Iteration 3 RMS(Cart)= 0.00002992 RMS(Int)= 0.01594468 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.01594468 Iteration 1 RMS(Cart)= 0.02563664 RMS(Int)= 0.00896157 Iteration 2 RMS(Cart)= 0.01444063 RMS(Int)= 0.01000190 Iteration 3 RMS(Cart)= 0.00812124 RMS(Int)= 0.01133445 Iteration 4 RMS(Cart)= 0.00456304 RMS(Int)= 0.01224371 Iteration 5 RMS(Cart)= 0.00256230 RMS(Int)= 0.01279329 Iteration 6 RMS(Cart)= 0.00143830 RMS(Int)= 0.01311237 Iteration 7 RMS(Cart)= 0.00080720 RMS(Int)= 0.01329450 Iteration 8 RMS(Cart)= 0.00045296 RMS(Int)= 0.01339763 Iteration 9 RMS(Cart)= 0.00025416 RMS(Int)= 0.01345578 Iteration 10 RMS(Cart)= 0.00014261 RMS(Int)= 0.01348849 Iteration 11 RMS(Cart)= 0.00008002 RMS(Int)= 0.01350688 Iteration 12 RMS(Cart)= 0.00004489 RMS(Int)= 0.01351720 Iteration 13 RMS(Cart)= 0.00002519 RMS(Int)= 0.01352299 Iteration 14 RMS(Cart)= 0.00001413 RMS(Int)= 0.01352625 Iteration 15 RMS(Cart)= 0.00000793 RMS(Int)= 0.01352807 Iteration 16 RMS(Cart)= 0.00000445 RMS(Int)= 0.01352909 Iteration 17 RMS(Cart)= 0.00000250 RMS(Int)= 0.01352967 Iteration 18 RMS(Cart)= 0.00000140 RMS(Int)= 0.01352999 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.01353017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053382 -0.108914 0.037735 2 6 0 0.693089 0.617222 0.907067 3 7 0 1.250328 0.188712 2.059603 4 6 0 1.807757 1.119226 3.025762 5 1 0 2.867608 0.911450 3.209244 6 1 0 1.719843 2.135192 2.644603 7 1 0 1.275318 1.063430 3.981525 8 6 0 -0.630290 0.558649 -1.118237 9 8 0 -0.518708 1.735274 -1.409761 10 8 0 -1.346423 -0.315857 -1.881104 11 6 0 -1.966390 0.237509 -3.057885 12 6 0 -2.706163 -0.883217 -3.758253 13 1 0 -3.191159 -0.499868 -4.659161 14 1 0 -2.021358 -1.681695 -4.051242 15 1 0 -3.474784 -1.310057 -3.110650 16 1 0 -2.639160 1.043844 -2.758127 17 1 0 -1.193286 0.674124 -3.693761 18 1 0 -0.244282 -1.165286 0.158834 19 6 0 1.237221 -1.222053 2.399901 20 1 0 0.212514 -1.606103 2.444636 21 1 0 1.790379 -1.810164 1.659835 22 1 0 1.703290 -1.363962 3.373821 23 1 0 0.772787 1.682544 0.718923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356551 0.000000 3 N 2.424086 1.349991 0.000000 4 C 3.728334 2.446092 1.452600 0.000000 5 H 4.430779 3.180429 2.111781 1.095500 0.000000 6 H 3.869897 2.525369 2.086013 1.088668 1.770234 7 H 4.323578 3.160758 2.111763 1.095485 1.776205 8 C 1.454213 2.420045 3.711098 4.840563 5.575559 9 O 2.390147 2.843622 4.190207 5.046367 5.786280 10 O 2.323085 3.578288 4.746249 6.007134 6.721309 11 C 3.655472 4.789348 6.044696 7.213348 7.943466 12 C 4.695350 5.964180 7.116903 8.390954 9.101306 13 H 5.662095 6.878820 8.083486 9.309601 10.030567 14 H 4.802738 6.102300 7.179469 8.520051 9.129132 15 H 4.802193 6.101444 7.162717 8.453532 9.225079 16 H 3.978938 4.971875 6.250592 7.296173 8.121056 17 H 3.979521 4.972852 6.269615 7.372677 8.012407 18 H 1.080291 2.148453 2.771298 4.201087 4.827183 19 C 2.912828 2.430548 1.451286 2.489738 2.804466 20 H 2.847007 2.745587 2.108713 3.210907 3.737944 21 H 2.987460 2.768196 2.108786 3.232242 3.311839 22 H 3.973728 3.321216 2.084020 2.509638 2.561293 23 H 2.087079 1.084740 2.063251 2.590367 3.344333 6 7 8 9 10 6 H 0.000000 7 H 1.770208 0.000000 8 C 4.708246 5.467516 0.000000 9 O 4.648539 5.721527 1.217326 0.000000 10 O 5.990964 6.568591 1.363662 2.261508 0.000000 11 C 7.050382 7.793852 2.377084 2.656200 1.440621 12 C 8.348466 8.918845 3.654847 4.142085 2.386310 13 H 9.187298 9.851639 4.496293 4.764080 3.339837 14 H 8.567353 9.106544 3.944201 4.572860 2.651518 15 H 8.483915 8.859789 3.943718 4.572247 2.651440 16 H 7.027193 7.794000 2.638221 2.606239 2.071021 17 H 7.127124 8.071901 2.638867 2.607249 2.071048 18 H 4.574930 4.678603 2.179877 3.308934 2.469330 19 C 3.400572 2.779643 4.363003 5.132504 5.081674 20 H 4.038479 3.258526 4.253297 5.153238 4.775672 21 H 4.067011 3.730024 4.380479 5.227278 4.960920 22 H 3.574369 2.538641 5.414851 6.117614 6.165510 23 H 2.193182 3.358633 2.570394 2.490389 3.904459 11 12 13 14 15 11 C 0.000000 12 C 1.514531 0.000000 13 H 2.146594 1.092618 0.000000 14 H 2.161740 1.091955 1.770513 0.000000 15 H 2.161711 1.091953 1.770519 1.770672 0.000000 16 H 1.092086 2.172166 2.510315 3.079349 2.522576 17 H 1.092090 2.172157 2.510329 2.522574 3.079322 18 H 3.909063 4.635083 5.686822 4.598849 4.598546 19 C 6.494681 7.320379 8.364357 7.242020 7.250994 20 H 6.198732 6.893263 7.954413 6.869667 6.674205 21 H 6.368922 7.101676 8.152442 6.867477 7.122470 22 H 7.576154 8.398861 9.446221 8.312972 8.298416 23 H 4.884210 6.223450 7.028484 6.471462 6.454700 16 17 18 19 20 16 H 0.000000 17 H 1.761436 0.000000 18 H 4.373141 4.373388 0.000000 19 C 6.838558 6.829024 2.687091 0.000000 20 H 6.497924 6.697434 2.372314 1.095226 0.000000 21 H 6.876378 6.613239 2.609352 1.095243 1.774038 22 H 7.890196 7.905356 3.764127 1.088980 1.773254 23 H 4.913166 4.934990 3.075429 3.387930 3.755955 21 22 23 21 H 0.000000 22 H 1.773253 0.000000 23 H 3.757635 4.146748 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9000699 0.4823129 0.4345651 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9044366749 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.25D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.038086 -0.010740 -0.023073 Rot= 0.999963 0.004407 -0.000618 0.007353 Ang= 0.98 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.923937310 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003770042 -0.001115363 -0.002467130 2 6 -0.011061744 0.002397236 0.005895198 3 7 0.004141104 -0.000783461 -0.000691060 4 6 0.002202056 -0.000109231 -0.001473183 5 1 -0.000418922 0.000045450 0.000342088 6 1 -0.000049812 0.000030246 0.000017937 7 1 -0.000229534 -0.000036398 -0.000567636 8 6 0.001231363 -0.000169452 -0.001076401 9 8 -0.000250934 -0.000301423 0.000210612 10 8 -0.000103273 0.000210386 0.000219073 11 6 -0.000217658 0.000050946 0.000024167 12 6 0.000038406 -0.000017429 0.000067221 13 1 0.000004336 -0.000002523 0.000000858 14 1 -0.000074351 0.000099488 0.000048809 15 1 0.000095817 0.000051359 -0.000067636 16 1 0.000057489 -0.000090228 -0.000085732 17 1 -0.000068806 -0.000060575 0.000101185 18 1 0.000415057 0.000025654 -0.000320201 19 6 -0.001100318 -0.000225468 0.000174430 20 1 0.000141467 -0.000221701 0.000578447 21 1 -0.000544884 0.000396886 0.000065944 22 1 -0.000088783 -0.000020935 -0.000261772 23 1 0.002111883 -0.000153465 -0.000735216 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061744 RMS 0.001789730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004333095 RMS 0.000808169 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00071 0.00163 0.00251 0.00578 0.00697 Eigenvalues --- 0.00795 0.01832 0.02161 0.02593 0.02845 Eigenvalues --- 0.05440 0.05506 0.05680 0.05807 0.06995 Eigenvalues --- 0.07286 0.07411 0.07594 0.07715 0.10977 Eigenvalues --- 0.11764 0.13250 0.13634 0.13969 0.15104 Eigenvalues --- 0.15989 0.16022 0.16149 0.16269 0.16442 Eigenvalues --- 0.17216 0.18564 0.19735 0.20404 0.21620 Eigenvalues --- 0.22562 0.23149 0.26353 0.27006 0.28294 Eigenvalues --- 0.30381 0.32553 0.33333 0.33662 0.34104 Eigenvalues --- 0.34347 0.34507 0.34552 0.34619 0.34647 Eigenvalues --- 0.34835 0.34960 0.35268 0.35466 0.36038 Eigenvalues --- 0.36316 0.37450 0.38716 0.48753 0.51233 Eigenvalues --- 0.60700 0.896811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51405141D-03 EMin= 7.10391923D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07263809 RMS(Int)= 0.00858009 Iteration 2 RMS(Cart)= 0.00998553 RMS(Int)= 0.00065128 Iteration 3 RMS(Cart)= 0.00013703 RMS(Int)= 0.00064176 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064176 Iteration 1 RMS(Cart)= 0.00006976 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00003908 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00002189 RMS(Int)= 0.00003073 Iteration 4 RMS(Cart)= 0.00001226 RMS(Int)= 0.00003319 Iteration 5 RMS(Cart)= 0.00000687 RMS(Int)= 0.00003467 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00003552 Iteration 7 RMS(Cart)= 0.00000216 RMS(Int)= 0.00003601 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003629 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00003644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56351 0.00016 0.00000 0.00066 0.00066 2.56417 R2 2.74806 0.00005 0.00000 -0.00009 -0.00009 2.74797 R3 2.04145 -0.00013 0.00000 -0.00038 -0.00038 2.04108 R4 2.55111 0.00042 0.00000 -0.00225 -0.00225 2.54886 R5 2.04986 0.00013 0.00000 -0.00009 -0.00009 2.04977 R6 2.74502 -0.00059 0.00000 -0.00416 -0.00416 2.74085 R7 2.74253 0.00021 0.00000 -0.00050 -0.00050 2.74203 R8 2.07020 -0.00036 0.00000 -0.00351 -0.00351 2.06669 R9 2.05728 0.00003 0.00000 0.00017 0.00017 2.05746 R10 2.07017 -0.00038 0.00000 0.00168 0.00168 2.07184 R11 2.30041 -0.00036 0.00000 -0.00073 -0.00073 2.29968 R12 2.57695 -0.00018 0.00000 0.00039 0.00039 2.57733 R13 2.72238 0.00001 0.00000 -0.00068 -0.00068 2.72169 R14 2.86205 -0.00015 0.00000 -0.00029 -0.00029 2.86175 R15 2.06374 -0.00013 0.00000 -0.00018 -0.00018 2.06357 R16 2.06375 -0.00013 0.00000 -0.00034 -0.00034 2.06341 R17 2.06475 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R18 2.06350 -0.00013 0.00000 -0.00034 -0.00034 2.06315 R19 2.06349 -0.00013 0.00000 -0.00036 -0.00036 2.06313 R20 2.06968 -0.00003 0.00000 0.00392 0.00392 2.07360 R21 2.06971 -0.00053 0.00000 -0.00369 -0.00369 2.06602 R22 2.05787 -0.00027 0.00000 -0.00120 -0.00120 2.05667 A1 2.07372 0.00007 0.00000 0.00101 0.00101 2.07473 A2 2.15176 0.00001 0.00000 -0.00214 -0.00214 2.14962 A3 2.05770 -0.00008 0.00000 0.00113 0.00113 2.05883 A4 2.21973 0.00107 0.00000 0.00069 -0.00075 2.21898 A5 2.04314 0.00030 0.00000 0.01044 0.00900 2.05214 A6 2.01472 -0.00096 0.00000 -0.00129 -0.00274 2.01198 A7 2.12106 -0.00072 0.00000 -0.00371 -0.00699 2.11406 A8 2.10019 0.00003 0.00000 -0.00997 -0.01315 2.08704 A9 2.06032 0.00070 0.00000 0.00571 0.00230 2.06262 A10 1.94031 0.00054 0.00000 -0.00888 -0.00888 1.93143 A11 1.91128 0.00005 0.00000 -0.00009 -0.00010 1.91118 A12 1.94030 -0.00072 0.00000 0.00825 0.00826 1.94856 A13 1.88995 0.00002 0.00000 0.00111 0.00110 1.89105 A14 1.89065 0.00006 0.00000 0.00073 0.00074 1.89139 A15 1.88993 0.00005 0.00000 -0.00110 -0.00111 1.88882 A16 2.21143 -0.00000 0.00000 0.00024 0.00023 2.21167 A17 1.93761 0.00004 0.00000 0.00017 0.00016 1.93777 A18 2.13414 -0.00004 0.00000 -0.00040 -0.00041 2.13374 A19 2.02265 0.00002 0.00000 -0.00001 -0.00001 2.02265 A20 1.87937 0.00002 0.00000 0.00031 0.00031 1.87968 A21 1.90129 0.00004 0.00000 0.00034 0.00034 1.90163 A22 1.90132 -0.00005 0.00000 0.00051 0.00051 1.90183 A23 1.95237 -0.00004 0.00000 -0.00047 -0.00047 1.95190 A24 1.95236 0.00001 0.00000 -0.00041 -0.00041 1.95195 A25 1.87626 0.00000 0.00000 -0.00023 -0.00023 1.87603 A26 1.91610 0.00001 0.00000 0.00013 0.00013 1.91623 A27 1.93784 -0.00002 0.00000 -0.00026 -0.00026 1.93758 A28 1.93780 -0.00001 0.00000 -0.00006 -0.00006 1.93774 A29 1.88988 0.00001 0.00000 0.00011 0.00011 1.88999 A30 1.88989 0.00001 0.00000 0.00016 0.00016 1.89005 A31 1.89097 0.00001 0.00000 -0.00008 -0.00008 1.89089 A32 1.93788 0.00058 0.00000 0.01095 0.01095 1.94883 A33 1.93796 -0.00033 0.00000 -0.01176 -0.01176 1.92620 A34 1.90977 0.00000 0.00000 0.00036 0.00032 1.91009 A35 1.88793 -0.00006 0.00000 -0.00231 -0.00228 1.88565 A36 1.89463 -0.00037 0.00000 0.00272 0.00268 1.89731 A37 1.89461 0.00017 0.00000 0.00011 0.00008 1.89469 D1 3.08176 0.00256 0.00000 0.07518 0.07524 -3.12618 D2 0.05949 -0.00173 0.00000 -0.02937 -0.02944 0.03005 D3 -0.05960 0.00207 0.00000 0.07134 0.07141 0.01181 D4 -3.08188 -0.00222 0.00000 -0.03321 -0.03327 -3.11515 D5 0.00036 -0.00040 0.00000 0.00105 0.00105 0.00141 D6 -3.14115 0.00023 0.00000 0.00608 0.00608 -3.13507 D7 -3.14145 0.00006 0.00000 0.00468 0.00468 -3.13677 D8 0.00022 0.00069 0.00000 0.00971 0.00971 0.00993 D9 -2.93216 -0.00433 0.00000 0.00000 0.00000 -2.93215 D10 0.14712 -0.00421 0.00000 -0.15304 -0.15220 -0.00508 D11 0.09179 -0.00003 0.00000 0.10378 0.10330 0.19509 D12 -3.11212 0.00009 0.00000 -0.04926 -0.04890 3.12217 D13 -2.11817 -0.00028 0.00000 -0.18641 -0.18665 -2.30482 D14 -0.03047 0.00011 0.00000 -0.19066 -0.19089 -0.22136 D15 2.05718 -0.00024 0.00000 -0.18690 -0.18712 1.87006 D16 1.08437 -0.00038 0.00000 -0.03621 -0.03599 1.04838 D17 -3.11113 0.00002 0.00000 -0.04046 -0.04023 3.13183 D18 -1.02347 -0.00033 0.00000 -0.03670 -0.03646 -1.05993 D19 -1.02053 -0.00039 0.00000 -0.09107 -0.09108 -1.11161 D20 1.08063 -0.00030 0.00000 -0.09454 -0.09459 0.98604 D21 -3.11153 -0.00029 0.00000 -0.10154 -0.10158 3.07007 D22 2.06088 -0.00033 0.00000 -0.23918 -0.23913 1.82175 D23 -2.12115 -0.00023 0.00000 -0.24265 -0.24264 -2.36378 D24 -0.03012 -0.00023 0.00000 -0.24965 -0.24963 -0.27975 D25 3.14129 -0.00046 0.00000 -0.00581 -0.00581 3.13548 D26 -0.00023 0.00014 0.00000 -0.00104 -0.00104 -0.00127 D27 -3.14084 -0.00001 0.00000 -0.00287 -0.00287 3.13947 D28 -1.02019 -0.00001 0.00000 -0.00306 -0.00306 -1.02324 D29 1.02169 -0.00001 0.00000 -0.00285 -0.00285 1.01883 D30 3.14154 0.00003 0.00000 0.00003 0.00003 3.14157 D31 -1.05248 0.00003 0.00000 0.00009 0.00009 -1.05239 D32 1.05239 0.00002 0.00000 -0.00021 -0.00021 1.05217 D33 1.05303 -0.00002 0.00000 -0.00030 -0.00030 1.05273 D34 -3.14099 -0.00001 0.00000 -0.00024 -0.00024 -3.14123 D35 -1.03612 -0.00002 0.00000 -0.00055 -0.00055 -1.03667 D36 -1.05311 -0.00001 0.00000 0.00061 0.00061 -1.05250 D37 1.03606 -0.00000 0.00000 0.00067 0.00067 1.03673 D38 3.14092 -0.00001 0.00000 0.00036 0.00036 3.14129 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.378924 0.001800 NO RMS Displacement 0.078375 0.001200 NO Predicted change in Energy=-1.031848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054134 -0.099908 0.045130 2 6 0 0.670188 0.634349 0.926834 3 7 0 1.296514 0.189901 2.035638 4 6 0 1.817411 1.114674 3.024127 5 1 0 2.843727 0.851794 3.295474 6 1 0 1.819054 2.122952 2.613311 7 1 0 1.208747 1.117025 3.936024 8 6 0 -0.639666 0.564843 -1.108060 9 8 0 -0.553460 1.745881 -1.388524 10 8 0 -1.336950 -0.317488 -1.879691 11 6 0 -1.969321 0.233946 -3.050320 12 6 0 -2.681363 -0.895902 -3.764302 13 1 0 -3.174902 -0.513995 -4.661166 14 1 0 -1.977255 -1.673951 -4.065703 15 1 0 -3.439593 -1.348679 -3.122411 16 1 0 -2.661796 1.020118 -2.742327 17 1 0 -1.207182 0.696463 -3.680788 18 1 0 -0.217226 -1.162018 0.154315 19 6 0 1.222602 -1.216513 2.384926 20 1 0 0.193372 -1.524956 2.607672 21 1 0 1.589861 -1.833139 1.560198 22 1 0 1.840831 -1.405257 3.260517 23 1 0 0.755289 1.699860 0.742431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356900 0.000000 3 N 2.422882 1.348801 0.000000 4 C 3.721870 2.438334 1.450397 0.000000 5 H 4.457361 3.222113 2.102180 1.093645 0.000000 6 H 3.878852 2.525874 2.084093 1.088760 1.769504 7 H 4.267886 3.094874 2.116301 1.096373 1.775897 8 C 1.454162 2.421021 3.711092 4.838854 5.622053 9 O 2.389900 2.844943 4.191462 5.048856 5.854922 10 O 2.323337 3.579271 4.745774 6.004042 6.754822 11 C 3.655299 4.790103 6.044384 7.212069 7.988509 12 C 4.695499 5.965008 7.116303 8.388335 9.133537 13 H 5.662145 6.879619 8.083082 9.308034 10.069628 14 H 4.803640 6.104312 7.170625 8.511264 9.154681 15 H 4.801467 6.100745 7.169617 8.454829 9.247240 16 H 3.977974 4.971285 6.259906 7.302344 8.172769 17 H 3.980727 4.975797 6.261199 7.367425 8.068595 18 H 1.080092 2.147376 2.767394 4.190334 4.826153 19 C 2.889897 2.420100 1.451022 2.489339 2.781194 20 H 2.942557 2.777618 2.117753 3.127073 3.625796 21 H 2.828823 2.708403 2.098759 3.299162 3.433982 22 H 3.953928 3.313077 2.083541 2.531103 2.470082 23 H 2.092978 1.084693 2.060408 2.583928 3.405704 6 7 8 9 10 6 H 0.000000 7 H 1.770292 0.000000 8 C 4.724575 5.400400 0.000000 9 O 4.667514 5.643726 1.216939 0.000000 10 O 6.008592 6.508529 1.363866 2.261105 0.000000 11 C 7.070845 7.725863 2.376941 2.655593 1.440259 12 C 8.369061 8.858886 3.654850 4.141414 2.386162 13 H 9.209295 9.787149 4.496207 4.763317 3.339654 14 H 8.569578 9.053607 3.943222 4.570528 2.651156 15 H 8.520804 8.803879 3.944461 4.573011 2.651191 16 H 7.069450 7.719512 2.639529 2.608562 2.070881 17 H 7.128019 8.001838 2.637864 2.604439 2.070962 18 H 4.580844 4.639910 2.180389 3.308969 2.470666 19 C 3.399991 2.802052 4.340762 5.115573 5.054355 20 H 3.993758 3.126590 4.343716 5.217826 4.892473 21 H 4.100273 3.807002 4.223827 5.108637 4.764059 22 H 3.587146 2.686586 5.396168 6.105398 6.140299 23 H 2.193352 3.277859 2.580403 2.501182 3.914420 11 12 13 14 15 11 C 0.000000 12 C 1.514375 0.000000 13 H 2.146548 1.092611 0.000000 14 H 2.161281 1.091774 1.770433 0.000000 15 H 2.161389 1.091762 1.770459 1.770320 0.000000 16 H 1.091992 2.171623 2.509726 3.078624 2.522029 17 H 1.091910 2.171592 2.509636 2.521910 3.078644 18 H 3.910018 4.636631 5.688290 4.600905 4.599503 19 C 6.467928 7.290866 8.335405 7.215188 7.216945 20 H 6.307444 7.018679 8.074857 7.019099 6.786999 21 H 6.180412 6.889998 7.946602 6.663364 6.888900 22 H 7.551881 8.370052 9.418333 8.265802 8.284193 23 H 4.894626 6.233715 7.038922 6.478237 6.467429 16 17 18 19 20 16 H 0.000000 17 H 1.761069 0.000000 18 H 4.373577 4.375154 0.000000 19 C 6.810270 6.808539 2.655503 0.000000 20 H 6.576615 6.814761 2.513817 1.097300 0.000000 21 H 6.688003 6.456800 2.385891 1.093290 1.772669 22 H 7.886078 7.866977 3.734067 1.088344 1.776135 23 H 4.927683 4.941959 3.079287 3.379556 3.767533 21 22 23 21 H 0.000000 22 H 1.771201 0.000000 23 H 3.721201 4.142573 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9033093 0.4836770 0.4355411 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.3082580641 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.18D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.003490 0.004904 0.001133 Rot= 0.999990 -0.002129 -0.000692 -0.003757 Ang= -0.50 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 Symmetry not 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) = -479.924975287 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001791886 0.000440207 -0.000432634 2 6 -0.003885079 0.001095460 -0.000545571 3 7 0.000810721 -0.002185784 -0.000070081 4 6 0.000958845 0.000376146 0.000453754 5 1 -0.000124461 -0.000040071 0.000266788 6 1 0.000081905 0.000037271 -0.000082581 7 1 -0.000105243 0.000019716 -0.000083278 8 6 -0.000261308 -0.000029727 -0.000528645 9 8 0.000074439 -0.000039934 0.000063381 10 8 0.000243719 0.000086376 0.000346522 11 6 -0.000183603 0.000082450 -0.000229502 12 6 0.000040506 -0.000012477 0.000047141 13 1 0.000004377 0.000001539 0.000008462 14 1 -0.000013960 0.000002904 -0.000008399 15 1 -0.000006550 0.000000529 -0.000008986 16 1 0.000043959 -0.000027866 0.000017002 17 1 0.000026503 -0.000005623 0.000050007 18 1 -0.000173972 0.000174782 -0.000203071 19 6 -0.000152936 -0.000346767 0.000531015 20 1 0.000450080 0.000351079 0.000383566 21 1 -0.000031948 0.000133983 0.000184637 22 1 0.000294311 -0.000132441 0.000239583 23 1 0.000117810 0.000018245 -0.000399111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885079 RMS 0.000648866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100264 RMS 0.000535880 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-1.03D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 5.0010D+00 1.8161D+00 Trust test= 1.01D+00 RLast= 6.05D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00163 0.00251 0.00578 0.00685 Eigenvalues --- 0.00769 0.01830 0.02160 0.02419 0.02793 Eigenvalues --- 0.05440 0.05507 0.05682 0.05807 0.06978 Eigenvalues --- 0.07251 0.07400 0.07622 0.07746 0.10973 Eigenvalues --- 0.11795 0.13245 0.13635 0.13988 0.15101 Eigenvalues --- 0.15934 0.16009 0.16062 0.16251 0.16417 Eigenvalues --- 0.17189 0.18712 0.19662 0.20295 0.21414 Eigenvalues --- 0.22411 0.23144 0.26225 0.27082 0.28293 Eigenvalues --- 0.30384 0.32565 0.33347 0.33659 0.34097 Eigenvalues --- 0.34348 0.34507 0.34552 0.34619 0.34645 Eigenvalues --- 0.34827 0.34988 0.35266 0.35472 0.36020 Eigenvalues --- 0.36309 0.37454 0.38691 0.48850 0.51953 Eigenvalues --- 0.60772 0.896891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01641197D-04 EMin= 8.37850025D-04 Quartic linear search produced a step of 0.34141. Iteration 1 RMS(Cart)= 0.05980246 RMS(Int)= 0.00402636 Iteration 2 RMS(Cart)= 0.00417484 RMS(Int)= 0.00029456 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00029428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029428 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000253 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56417 -0.00064 0.00022 -0.00278 -0.00256 2.56161 R2 2.74797 0.00023 -0.00003 0.00167 0.00164 2.74961 R3 2.04108 -0.00017 -0.00013 0.00002 -0.00011 2.04097 R4 2.54886 0.00310 -0.00077 0.00631 0.00554 2.55441 R5 2.04977 0.00010 -0.00003 0.00025 0.00022 2.05000 R6 2.74085 0.00092 -0.00142 0.00534 0.00392 2.74477 R7 2.74203 0.00029 -0.00017 0.00102 0.00085 2.74288 R8 2.06669 -0.00004 -0.00120 -0.00032 -0.00152 2.06517 R9 2.05746 0.00007 0.00006 -0.00007 -0.00001 2.05745 R10 2.07184 -0.00001 0.00057 0.00076 0.00133 2.07317 R11 2.29968 -0.00005 -0.00025 -0.00029 -0.00054 2.29914 R12 2.57733 -0.00029 0.00013 -0.00081 -0.00068 2.57665 R13 2.72169 0.00016 -0.00023 0.00112 0.00089 2.72258 R14 2.86175 -0.00002 -0.00010 -0.00010 -0.00020 2.86155 R15 2.06357 -0.00004 -0.00006 -0.00012 -0.00018 2.06338 R16 2.06341 -0.00001 -0.00012 -0.00001 -0.00013 2.06328 R17 2.06474 -0.00001 -0.00000 0.00001 0.00001 2.06475 R18 2.06315 -0.00001 -0.00012 0.00004 -0.00007 2.06308 R19 2.06313 -0.00000 -0.00012 0.00007 -0.00005 2.06308 R20 2.07360 -0.00044 0.00134 -0.00077 0.00057 2.07417 R21 2.06602 -0.00023 -0.00126 -0.00144 -0.00270 2.06332 R22 2.05667 0.00038 -0.00041 0.00132 0.00091 2.05758 A1 2.07473 -0.00008 0.00035 -0.00027 0.00006 2.07480 A2 2.14962 0.00031 -0.00073 0.00303 0.00228 2.15190 A3 2.05883 -0.00023 0.00038 -0.00273 -0.00236 2.05647 A4 2.21898 0.00135 -0.00026 0.00236 0.00143 2.22041 A5 2.05214 -0.00094 0.00307 -0.00423 -0.00183 2.05032 A6 2.01198 -0.00041 -0.00094 0.00189 0.00028 2.01226 A7 2.11406 -0.00082 -0.00239 -0.00270 -0.00659 2.10748 A8 2.08704 0.00236 -0.00449 0.01215 0.00612 2.09316 A9 2.06262 -0.00153 0.00079 -0.00947 -0.01021 2.05241 A10 1.93143 0.00024 -0.00303 -0.00293 -0.00596 1.92547 A11 1.91118 -0.00002 -0.00003 0.00088 0.00083 1.91202 A12 1.94856 -0.00019 0.00282 0.00250 0.00532 1.95388 A13 1.89105 0.00001 0.00037 0.00008 0.00045 1.89150 A14 1.89139 -0.00008 0.00025 -0.00161 -0.00134 1.89005 A15 1.88882 0.00005 -0.00038 0.00108 0.00069 1.88951 A16 2.21167 -0.00005 0.00008 -0.00050 -0.00042 2.21125 A17 1.93777 -0.00010 0.00006 -0.00106 -0.00100 1.93677 A18 2.13374 0.00015 -0.00014 0.00156 0.00142 2.13516 A19 2.02265 0.00003 -0.00000 0.00032 0.00032 2.02297 A20 1.87968 -0.00001 0.00010 -0.00013 -0.00002 1.87966 A21 1.90163 -0.00002 0.00012 -0.00043 -0.00032 1.90131 A22 1.90183 -0.00004 0.00017 -0.00082 -0.00064 1.90119 A23 1.95190 0.00002 -0.00016 0.00042 0.00026 1.95216 A24 1.95195 0.00004 -0.00014 0.00067 0.00053 1.95247 A25 1.87603 -0.00001 -0.00008 0.00023 0.00015 1.87618 A26 1.91623 -0.00001 0.00004 -0.00012 -0.00008 1.91615 A27 1.93758 0.00002 -0.00009 0.00036 0.00028 1.93786 A28 1.93774 0.00001 -0.00002 0.00004 0.00002 1.93776 A29 1.88999 -0.00001 0.00004 -0.00019 -0.00015 1.88984 A30 1.89005 -0.00000 0.00005 -0.00020 -0.00014 1.88991 A31 1.89089 -0.00001 -0.00003 0.00009 0.00006 1.89096 A32 1.94883 -0.00016 0.00374 0.00254 0.00628 1.95511 A33 1.92620 0.00009 -0.00402 -0.00274 -0.00676 1.91945 A34 1.91009 0.00000 0.00011 -0.00136 -0.00127 1.90882 A35 1.88565 0.00025 -0.00078 0.00335 0.00259 1.88824 A36 1.89731 -0.00010 0.00092 -0.00140 -0.00050 1.89682 A37 1.89469 -0.00007 0.00003 -0.00041 -0.00041 1.89428 D1 -3.12618 0.00063 0.02569 0.00927 0.03498 -3.09121 D2 0.03005 -0.00041 -0.01005 0.00812 -0.00197 0.02808 D3 0.01181 0.00061 0.02438 0.02151 0.04593 0.05774 D4 -3.11515 -0.00043 -0.01136 0.02037 0.00898 -3.10617 D5 0.00141 0.00002 0.00036 0.00556 0.00591 0.00732 D6 -3.13507 0.00001 0.00208 0.00304 0.00510 -3.12997 D7 -3.13677 0.00004 0.00160 -0.00605 -0.00445 -3.14122 D8 0.00993 0.00003 0.00332 -0.00858 -0.00526 0.00468 D9 -2.93215 -0.00108 0.00000 0.00000 -0.00000 -2.93216 D10 -0.00508 -0.00122 -0.05196 -0.00120 -0.05303 -0.05811 D11 0.19509 -0.00006 0.03527 0.00108 0.03624 0.23133 D12 3.12217 -0.00021 -0.01670 -0.00012 -0.01679 3.10537 D13 -2.30482 -0.00006 -0.06372 -0.05163 -0.11528 -2.42009 D14 -0.22136 0.00008 -0.06517 -0.05278 -0.11787 -0.33924 D15 1.87006 0.00001 -0.06388 -0.04926 -0.11305 1.75701 D16 1.04838 -0.00038 -0.01229 -0.05301 -0.06539 0.98299 D17 3.13183 -0.00024 -0.01373 -0.05417 -0.06799 3.06385 D18 -1.05993 -0.00032 -0.01245 -0.05064 -0.06316 -1.12309 D19 -1.11161 -0.00032 -0.03109 -0.08935 -0.12041 -1.23201 D20 0.98604 -0.00005 -0.03229 -0.08529 -0.11758 0.86847 D21 3.07007 -0.00009 -0.03468 -0.08832 -0.12298 2.94709 D22 1.82175 -0.00039 -0.08164 -0.08979 -0.17143 1.65032 D23 -2.36378 -0.00012 -0.08284 -0.08573 -0.16860 -2.53238 D24 -0.27975 -0.00016 -0.08522 -0.08877 -0.17401 -0.45376 D25 3.13548 0.00000 -0.00198 0.00346 0.00147 3.13695 D26 -0.00127 -0.00001 -0.00036 0.00107 0.00071 -0.00056 D27 3.13947 0.00000 -0.00098 -0.00096 -0.00194 3.13753 D28 -1.02324 0.00002 -0.00104 -0.00078 -0.00183 -1.02507 D29 1.01883 -0.00002 -0.00097 -0.00121 -0.00218 1.01665 D30 3.14157 0.00000 0.00001 -0.00048 -0.00047 3.14110 D31 -1.05239 0.00000 0.00003 -0.00056 -0.00053 -1.05292 D32 1.05217 0.00001 -0.00007 -0.00018 -0.00025 1.05192 D33 1.05273 0.00001 -0.00010 -0.00011 -0.00022 1.05251 D34 -3.14123 0.00001 -0.00008 -0.00020 -0.00028 -3.14151 D35 -1.03667 0.00002 -0.00019 0.00019 -0.00000 -1.03667 D36 -1.05250 -0.00002 0.00021 -0.00117 -0.00096 -1.05346 D37 1.03673 -0.00002 0.00023 -0.00125 -0.00103 1.03570 D38 3.14129 -0.00001 0.00012 -0.00087 -0.00075 3.14054 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.297763 0.001800 NO RMS Displacement 0.059822 0.001200 NO Predicted change in Energy=-2.543621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061747 -0.098605 0.046640 2 6 0 0.651342 0.636216 0.934923 3 7 0 1.308787 0.186398 2.026991 4 6 0 1.811684 1.113723 3.025404 5 1 0 2.806490 0.808840 3.359627 6 1 0 1.885354 2.110146 2.592850 7 1 0 1.155160 1.167494 3.902708 8 6 0 -0.647264 0.567652 -1.106785 9 8 0 -0.564323 1.749555 -1.383310 10 8 0 -1.338237 -0.315976 -1.881966 11 6 0 -1.969016 0.234534 -3.054464 12 6 0 -2.671639 -0.897741 -3.773689 13 1 0 -3.163954 -0.516586 -4.671552 14 1 0 -1.962075 -1.671060 -4.074328 15 1 0 -3.429782 -1.356286 -3.135850 16 1 0 -2.666952 1.016108 -2.747443 17 1 0 -1.206456 0.702660 -3.680148 18 1 0 -0.226217 -1.160771 0.152586 19 6 0 1.235186 -1.217129 2.389566 20 1 0 0.241612 -1.493552 2.765241 21 1 0 1.455858 -1.839152 1.519764 22 1 0 1.971834 -1.429436 3.162751 23 1 0 0.729101 1.702968 0.753790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355545 0.000000 3 N 2.425156 1.351734 0.000000 4 C 3.721897 2.438139 1.452469 0.000000 5 H 4.475056 3.248639 2.099159 1.092840 0.000000 6 H 3.892681 2.538499 2.086488 1.088756 1.769135 7 H 4.237114 3.056770 2.122373 1.097076 1.774954 8 C 1.455032 2.420671 3.713764 4.839381 5.651144 9 O 2.390195 2.844568 4.193108 5.048411 5.894300 10 O 2.322971 3.577702 4.747532 6.004025 6.776302 11 C 3.655885 4.789867 6.047106 7.213284 8.017222 12 C 4.695217 5.963744 7.118078 8.388911 9.154590 13 H 5.662131 6.878808 8.085176 9.309029 10.094692 14 H 4.802732 6.102955 7.167620 8.508964 9.173484 15 H 4.801422 6.098920 7.175572 8.457834 9.261214 16 H 3.979519 4.971439 6.268185 7.307084 8.203526 17 H 3.980117 4.975410 6.258147 7.364956 8.103916 18 H 1.080033 2.147399 2.772092 4.192786 4.833404 19 C 2.902143 2.427292 1.451470 2.483850 2.741271 20 H 3.070618 2.837931 2.122759 3.054618 3.497557 21 H 2.739110 2.667720 2.093266 3.333623 3.495879 22 H 3.951798 3.312678 2.083386 2.551896 2.396934 23 H 2.090733 1.084811 2.063265 2.584459 3.450420 6 7 8 9 10 6 H 0.000000 7 H 1.771300 0.000000 8 C 4.741386 5.357571 0.000000 9 O 4.684099 5.589043 1.216651 0.000000 10 O 6.025079 6.471489 1.363505 2.261420 0.000000 11 C 7.089868 7.683302 2.377277 2.657293 1.440727 12 C 8.387275 8.822509 3.654838 4.142809 2.386426 13 H 9.228584 9.747247 4.496317 4.765083 3.339952 14 H 8.576216 9.022619 3.942951 4.571203 2.651769 15 H 8.548965 8.771115 3.944749 4.574768 2.651232 16 H 7.102051 7.671764 2.640456 2.611485 2.070986 17 H 7.133779 7.955690 2.636876 2.604571 2.070856 18 H 4.594836 4.625196 2.179619 3.308064 2.467725 19 C 3.396293 2.825320 4.353565 5.125820 5.067599 20 H 3.964624 3.034727 4.475628 5.327077 5.047686 21 H 4.114965 3.848216 4.136978 5.038629 4.658196 22 H 3.586211 2.821089 5.392307 6.099569 6.135595 23 H 2.210171 3.222413 2.577802 2.498462 3.911167 11 12 13 14 15 11 C 0.000000 12 C 1.514268 0.000000 13 H 2.146400 1.092617 0.000000 14 H 2.161355 1.091736 1.770311 0.000000 15 H 2.161288 1.091734 1.770351 1.770307 0.000000 16 H 1.091896 2.171640 2.509654 3.078693 2.522107 17 H 1.091842 2.171817 2.510227 2.522079 3.078749 18 H 3.907607 4.633023 5.684855 4.597869 4.595091 19 C 6.481643 7.304177 8.348807 7.225680 7.232669 20 H 6.460814 7.183288 8.237611 7.188007 6.951320 21 H 6.078938 6.778136 7.837361 6.557772 6.765897 22 H 7.546711 8.364134 9.412009 8.240711 8.297901 23 H 4.892743 6.231114 7.036806 6.475895 6.464104 16 17 18 19 20 16 H 0.000000 17 H 1.761033 0.000000 18 H 4.371059 4.372995 0.000000 19 C 6.826631 6.818257 2.672631 0.000000 20 H 6.719213 6.961557 2.674991 1.097602 0.000000 21 H 6.584765 6.370856 2.271289 1.091863 1.773428 22 H 7.901228 7.840448 3.736937 1.088825 1.776455 23 H 4.925808 4.940324 3.078161 3.385092 3.808059 21 22 23 21 H 0.000000 22 H 1.770171 0.000000 23 H 3.696147 4.142394 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9027480 0.4830089 0.4349836 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1070104991 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.27D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001210 0.001161 -0.001106 Rot= 0.999998 -0.001148 -0.000033 -0.001791 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 Symmetry not 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) = -479.925191896 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302813 0.000587851 -0.000330058 2 6 -0.000351556 -0.000307505 -0.000767859 3 7 0.000520011 -0.000949145 0.000887474 4 6 -0.000198879 0.000028445 0.000059908 5 1 -0.000050072 -0.000087373 -0.000013734 6 1 -0.000010300 0.000159869 -0.000177843 7 1 -0.000099611 -0.000118194 -0.000071171 8 6 -0.000324695 -0.000258465 0.000058299 9 8 -0.000008671 0.000099451 -0.000114049 10 8 0.000121685 0.000175487 0.000094809 11 6 -0.000000757 0.000030103 -0.000069799 12 6 0.000002427 0.000002972 0.000005271 13 1 0.000006493 0.000006304 0.000010820 14 1 0.000012515 -0.000002031 0.000002741 15 1 -0.000010432 -0.000004200 0.000005575 16 1 0.000003046 -0.000002100 0.000032608 17 1 0.000015626 0.000002250 -0.000009599 18 1 -0.000023247 0.000151011 -0.000186159 19 6 -0.000164991 0.000296993 -0.000193622 20 1 0.000207847 0.000280719 0.000095265 21 1 0.000237966 -0.000067094 0.000346537 22 1 0.000309682 -0.000082530 0.000279928 23 1 0.000108729 0.000057180 0.000054658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949145 RMS 0.000253575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064242 RMS 0.000414428 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -2.17D-04 DEPred=-2.54D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 5.0010D+00 1.3172D+00 Trust test= 8.52D-01 RLast= 4.39D-01 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00129 0.00174 0.00251 0.00578 0.00670 Eigenvalues --- 0.00762 0.01831 0.02159 0.02373 0.02800 Eigenvalues --- 0.05439 0.05502 0.05680 0.05807 0.06891 Eigenvalues --- 0.07234 0.07392 0.07644 0.07748 0.10975 Eigenvalues --- 0.11770 0.13202 0.13635 0.13986 0.15003 Eigenvalues --- 0.15715 0.16003 0.16036 0.16220 0.16442 Eigenvalues --- 0.17037 0.18705 0.19445 0.20297 0.21274 Eigenvalues --- 0.22294 0.23142 0.24049 0.26968 0.28294 Eigenvalues --- 0.30381 0.32600 0.33397 0.33662 0.34120 Eigenvalues --- 0.34347 0.34506 0.34552 0.34619 0.34647 Eigenvalues --- 0.34823 0.34971 0.35250 0.35471 0.36011 Eigenvalues --- 0.36261 0.37608 0.38690 0.47895 0.50131 Eigenvalues --- 0.60138 0.896861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.81102777D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02992 -0.02992 Iteration 1 RMS(Cart)= 0.01783839 RMS(Int)= 0.00013350 Iteration 2 RMS(Cart)= 0.00021516 RMS(Int)= 0.00002044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002044 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56161 0.00017 -0.00008 -0.00122 -0.00130 2.56031 R2 2.74961 0.00008 0.00005 0.00089 0.00094 2.75055 R3 2.04097 -0.00016 -0.00000 -0.00004 -0.00004 2.04093 R4 2.55441 0.00152 0.00017 0.00309 0.00326 2.55766 R5 2.05000 0.00005 0.00001 0.00041 0.00041 2.05041 R6 2.74477 -0.00027 0.00012 0.00042 0.00054 2.74531 R7 2.74288 -0.00031 0.00003 -0.00155 -0.00152 2.74136 R8 2.06517 -0.00003 -0.00005 -0.00023 -0.00028 2.06489 R9 2.05745 0.00022 -0.00000 0.00043 0.00043 2.05788 R10 2.07317 -0.00000 0.00004 0.00024 0.00028 2.07346 R11 2.29914 0.00012 -0.00002 -0.00000 -0.00002 2.29912 R12 2.57665 -0.00025 -0.00002 -0.00098 -0.00100 2.57565 R13 2.72258 0.00002 0.00003 0.00059 0.00061 2.72319 R14 2.86155 -0.00002 -0.00001 -0.00023 -0.00023 2.86132 R15 2.06338 0.00001 -0.00001 -0.00011 -0.00011 2.06327 R16 2.06328 0.00002 -0.00000 -0.00005 -0.00006 2.06322 R17 2.06475 -0.00001 0.00000 0.00000 0.00001 2.06475 R18 2.06308 0.00001 -0.00000 -0.00006 -0.00006 2.06302 R19 2.06308 0.00001 -0.00000 -0.00003 -0.00003 2.06305 R20 2.07417 -0.00023 0.00002 -0.00123 -0.00121 2.07295 R21 2.06332 -0.00019 -0.00008 -0.00065 -0.00073 2.06259 R22 2.05758 0.00042 0.00003 0.00137 0.00140 2.05898 A1 2.07480 -0.00013 0.00000 -0.00073 -0.00073 2.07407 A2 2.15190 0.00024 0.00007 0.00241 0.00247 2.15437 A3 2.05647 -0.00011 -0.00007 -0.00167 -0.00174 2.05473 A4 2.22041 0.00206 0.00004 0.00817 0.00820 2.22861 A5 2.05032 -0.00092 -0.00005 -0.00373 -0.00380 2.04652 A6 2.01226 -0.00115 0.00001 -0.00459 -0.00460 2.00766 A7 2.10748 -0.00127 -0.00020 -0.00770 -0.00793 2.09954 A8 2.09316 0.00200 0.00018 0.00883 0.00893 2.10209 A9 2.05241 -0.00076 -0.00031 -0.00474 -0.00509 2.04732 A10 1.92547 -0.00005 -0.00018 -0.00087 -0.00105 1.92442 A11 1.91202 -0.00008 0.00002 0.00066 0.00068 1.91270 A12 1.95388 -0.00022 0.00016 -0.00124 -0.00109 1.95280 A13 1.89150 0.00011 0.00001 0.00065 0.00066 1.89216 A14 1.89005 0.00011 -0.00004 -0.00056 -0.00060 1.88945 A15 1.88951 0.00014 0.00002 0.00146 0.00148 1.89098 A16 2.21125 0.00004 -0.00001 0.00004 0.00003 2.21128 A17 1.93677 0.00012 -0.00003 0.00000 -0.00003 1.93674 A18 2.13516 -0.00015 0.00004 -0.00005 -0.00000 2.13516 A19 2.02297 -0.00009 0.00001 -0.00018 -0.00017 2.02280 A20 1.87966 -0.00001 -0.00000 -0.00009 -0.00009 1.87957 A21 1.90131 -0.00002 -0.00001 -0.00042 -0.00043 1.90089 A22 1.90119 0.00001 -0.00002 -0.00022 -0.00024 1.90095 A23 1.95216 0.00002 0.00001 0.00017 0.00018 1.95234 A24 1.95247 0.00000 0.00002 0.00028 0.00030 1.95277 A25 1.87618 0.00000 0.00000 0.00024 0.00024 1.87642 A26 1.91615 -0.00001 -0.00000 -0.00005 -0.00005 1.91610 A27 1.93786 -0.00001 0.00001 -0.00008 -0.00007 1.93778 A28 1.93776 0.00001 0.00000 0.00005 0.00005 1.93781 A29 1.88984 0.00001 -0.00000 0.00000 -0.00000 1.88984 A30 1.88991 0.00000 -0.00000 -0.00001 -0.00001 1.88989 A31 1.89096 0.00000 0.00000 0.00009 0.00009 1.89105 A32 1.95511 -0.00029 0.00019 -0.00220 -0.00201 1.95310 A33 1.91945 0.00043 -0.00020 0.00358 0.00338 1.92282 A34 1.90882 -0.00011 -0.00004 -0.00171 -0.00175 1.90707 A35 1.88824 0.00016 0.00008 0.00293 0.00301 1.89125 A36 1.89682 0.00003 -0.00001 -0.00158 -0.00160 1.89521 A37 1.89428 -0.00022 -0.00001 -0.00102 -0.00103 1.89325 D1 -3.09121 -0.00020 0.00105 0.00282 0.00387 -3.08733 D2 0.02808 -0.00004 -0.00006 -0.00562 -0.00568 0.02239 D3 0.05774 -0.00016 0.00137 0.00158 0.00296 0.06070 D4 -3.10617 0.00000 0.00027 -0.00686 -0.00659 -3.11276 D5 0.00732 0.00005 0.00018 0.00073 0.00091 0.00823 D6 -3.12997 -0.00003 0.00015 0.00052 0.00068 -3.12929 D7 -3.14122 0.00000 -0.00013 0.00192 0.00178 -3.13943 D8 0.00468 -0.00007 -0.00016 0.00171 0.00155 0.00623 D9 -2.93216 0.00029 -0.00000 0.00000 0.00000 -2.93215 D10 -0.05811 0.00007 -0.00159 -0.01638 -0.01801 -0.07612 D11 0.23133 0.00013 0.00108 0.00828 0.00938 0.24071 D12 3.10537 -0.00009 -0.00050 -0.00811 -0.00863 3.09674 D13 -2.42009 0.00005 -0.00345 -0.02865 -0.03204 -2.45213 D14 -0.33924 0.00010 -0.00353 -0.02798 -0.03144 -0.37068 D15 1.75701 0.00009 -0.00338 -0.02651 -0.02983 1.72718 D16 0.98299 -0.00016 -0.00196 -0.01468 -0.01669 0.96630 D17 3.06385 -0.00010 -0.00203 -0.01400 -0.01610 3.04775 D18 -1.12309 -0.00011 -0.00189 -0.01254 -0.01449 -1.13758 D19 -1.23201 0.00000 -0.00360 0.02273 0.01916 -1.21285 D20 0.86847 0.00030 -0.00352 0.02743 0.02394 0.89241 D21 2.94709 0.00023 -0.00368 0.02730 0.02365 2.97074 D22 1.65032 -0.00030 -0.00513 0.00632 0.00116 1.65148 D23 -2.53238 -0.00000 -0.00505 0.01102 0.00594 -2.52645 D24 -0.45376 -0.00008 -0.00521 0.01089 0.00565 -0.44811 D25 3.13695 0.00005 0.00004 0.00026 0.00031 3.13726 D26 -0.00056 -0.00002 0.00002 0.00006 0.00009 -0.00047 D27 3.13753 -0.00000 -0.00006 0.00035 0.00029 3.13782 D28 -1.02507 0.00000 -0.00005 0.00025 0.00020 -1.02487 D29 1.01665 0.00000 -0.00007 0.00018 0.00012 1.01677 D30 3.14110 -0.00001 -0.00001 0.00020 0.00018 3.14129 D31 -1.05292 -0.00001 -0.00002 0.00011 0.00010 -1.05282 D32 1.05192 -0.00001 -0.00001 0.00021 0.00020 1.05212 D33 1.05251 0.00001 -0.00001 0.00066 0.00066 1.05317 D34 -3.14151 0.00001 -0.00001 0.00058 0.00057 -3.14094 D35 -1.03667 0.00001 -0.00000 0.00068 0.00068 -1.03599 D36 -1.05346 -0.00000 -0.00003 0.00004 0.00001 -1.05345 D37 1.03570 -0.00001 -0.00003 -0.00004 -0.00007 1.03563 D38 3.14054 -0.00000 -0.00002 0.00005 0.00003 3.14057 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.062125 0.001800 NO RMS Displacement 0.017833 0.001200 NO Predicted change in Energy=-3.941775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062564 -0.109391 0.041912 2 6 0 0.648469 0.622017 0.933605 3 7 0 1.315740 0.177034 2.023828 4 6 0 1.808766 1.117163 3.015584 5 1 0 2.795152 0.809561 3.371115 6 1 0 1.897240 2.106312 2.568773 7 1 0 1.138080 1.187910 3.881079 8 6 0 -0.651045 0.563054 -1.107031 9 8 0 -0.571042 1.746843 -1.376216 10 8 0 -1.340415 -0.316933 -1.886832 11 6 0 -1.973441 0.239792 -3.055577 12 6 0 -2.674456 -0.889313 -3.781070 13 1 0 -3.168166 -0.503579 -4.676211 14 1 0 -1.963636 -1.659357 -4.086982 15 1 0 -3.431258 -1.353156 -3.145501 16 1 0 -2.672503 1.017921 -2.742634 17 1 0 -1.212202 0.713335 -3.678733 18 1 0 -0.224159 -1.172837 0.138850 19 6 0 1.247791 -1.220321 2.407507 20 1 0 0.253148 -1.494484 2.780122 21 1 0 1.482246 -1.857148 1.552639 22 1 0 1.978184 -1.413519 3.192587 23 1 0 0.724816 1.689096 0.752493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354859 0.000000 3 N 2.430998 1.353457 0.000000 4 C 3.721430 2.434357 1.452755 0.000000 5 H 4.482701 3.253441 2.098555 1.092693 0.000000 6 H 3.890399 2.536993 2.087396 1.088983 1.769622 7 H 4.226552 3.040980 2.121984 1.097226 1.774569 8 C 1.455528 2.420001 3.717463 4.832562 5.656044 9 O 2.390657 2.843890 4.193393 5.034669 5.894651 10 O 2.322935 3.576612 4.753149 6.000638 6.783650 11 C 3.656202 4.788954 6.051694 7.206516 8.022873 12 C 4.695258 5.962726 7.124296 8.385686 9.162780 13 H 5.662228 6.877769 8.090684 9.303783 10.101730 14 H 4.802524 6.101972 7.174165 8.508028 9.185034 15 H 4.801526 6.097917 7.183135 8.456908 9.268863 16 H 3.979486 4.969943 6.271550 7.297171 8.204669 17 H 3.980168 4.974343 6.260775 7.355488 8.109778 18 H 1.080012 2.148166 2.783269 4.201486 4.847028 19 C 2.923565 2.434293 1.450665 2.479574 2.728240 20 H 3.084793 2.836455 2.120155 3.048949 3.481334 21 H 2.779098 2.687870 2.094669 3.330668 3.484525 22 H 3.973935 3.318817 2.081992 2.542516 2.375162 23 H 2.087930 1.085029 2.061993 2.573643 3.452109 6 7 8 9 10 6 H 0.000000 7 H 1.772550 0.000000 8 C 4.731483 5.335977 0.000000 9 O 4.667394 5.556317 1.216642 0.000000 10 O 6.017220 6.455717 1.362974 2.260937 0.000000 11 C 7.078092 7.661441 2.376986 2.656723 1.441052 12 C 8.378226 8.806748 3.654319 4.142099 2.386508 13 H 9.217357 9.727903 4.495848 4.764391 3.340082 14 H 8.566546 9.012079 3.942350 4.570533 2.651635 15 H 8.544808 8.758350 3.944212 4.573969 2.651345 16 H 7.090712 7.643495 2.639772 2.610472 2.070916 17 H 7.116203 7.930939 2.636500 2.603998 2.070942 18 H 4.599748 4.629590 2.178937 3.307609 2.466168 19 C 3.393270 2.825425 4.374697 5.140892 5.094729 20 H 3.964018 3.031575 4.490098 5.334850 5.070160 21 H 4.112634 3.848696 4.181166 5.077689 4.708464 22 H 3.575599 2.819083 5.413538 6.112315 6.165719 23 H 2.201709 3.195313 2.572701 2.492786 3.905812 11 12 13 14 15 11 C 0.000000 12 C 1.514146 0.000000 13 H 2.146258 1.092619 0.000000 14 H 2.161171 1.091703 1.770284 0.000000 15 H 2.161203 1.091718 1.770330 1.770327 0.000000 16 H 1.091836 2.171610 2.509853 3.078568 2.521907 17 H 1.091812 2.171897 2.510307 2.522100 3.078787 18 H 3.906388 4.631426 5.683299 4.595665 4.594013 19 C 6.507960 7.334307 8.378153 7.258402 7.262716 20 H 6.482344 7.210155 8.263424 7.217924 6.979099 21 H 6.129811 6.831056 7.890313 6.612001 6.816821 22 H 7.575508 8.399627 9.446210 8.281939 8.332891 23 H 4.886969 6.225466 7.030929 6.469964 6.459303 16 17 18 19 20 16 H 0.000000 17 H 1.761117 0.000000 18 H 4.369984 4.371248 0.000000 19 C 6.848532 6.843457 2.704754 0.000000 20 H 6.735907 6.981297 2.703257 1.096960 0.000000 21 H 6.631541 6.421423 2.319246 1.091475 1.774521 22 H 7.922603 7.868742 3.772738 1.089565 1.775510 23 H 4.920179 4.933549 3.076975 3.387814 3.803805 21 22 23 21 H 0.000000 22 H 1.769800 0.000000 23 H 3.713459 4.141402 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9090767 0.4819676 0.4342137 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8982178706 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.35D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000541 -0.004094 -0.001508 Rot= 1.000000 -0.000603 -0.000273 -0.000456 Ang= -0.09 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 Symmetry not 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) = -479.925213502 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469881 -0.000081285 0.000030704 2 6 0.001089180 -0.000314982 -0.000438795 3 7 0.000231066 0.000535104 0.000189492 4 6 -0.000282734 0.000101521 0.000348295 5 1 -0.000025400 -0.000001848 -0.000134900 6 1 -0.000033716 0.000026471 -0.000017386 7 1 -0.000004508 0.000082588 0.000026713 8 6 -0.000222099 -0.000096694 0.000189472 9 8 0.000018390 0.000081964 -0.000047608 10 8 0.000003950 0.000060270 -0.000086521 11 6 0.000051441 -0.000010505 0.000056607 12 6 -0.000009705 -0.000005095 -0.000026050 13 1 0.000006781 0.000004370 0.000012220 14 1 0.000015807 -0.000022420 -0.000005196 15 1 -0.000011449 -0.000009825 0.000010269 16 1 -0.000009230 0.000023663 0.000014765 17 1 0.000007918 0.000003463 -0.000019866 18 1 0.000110915 -0.000090619 0.000123715 19 6 -0.000229269 0.000107717 -0.000163581 20 1 -0.000157489 -0.000135572 0.000083580 21 1 -0.000022734 -0.000149076 -0.000104718 22 1 0.000029745 -0.000088667 -0.000197120 23 1 -0.000086978 -0.000020544 0.000155908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089180 RMS 0.000199169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875548 RMS 0.000159796 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.16D-05 DEPred=-3.94D-05 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 5.0010D+00 2.3537D-01 Trust test= 5.48D-01 RLast= 7.85D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00115 0.00187 0.00251 0.00578 0.00661 Eigenvalues --- 0.00774 0.01834 0.02161 0.02509 0.02874 Eigenvalues --- 0.05440 0.05500 0.05680 0.05807 0.06952 Eigenvalues --- 0.07299 0.07414 0.07641 0.07708 0.10978 Eigenvalues --- 0.11868 0.13156 0.13635 0.13980 0.15107 Eigenvalues --- 0.15964 0.16011 0.16083 0.16279 0.16418 Eigenvalues --- 0.17259 0.18755 0.19716 0.20272 0.21411 Eigenvalues --- 0.22357 0.23139 0.25724 0.27002 0.28298 Eigenvalues --- 0.30393 0.32725 0.33419 0.33656 0.34276 Eigenvalues --- 0.34322 0.34512 0.34552 0.34619 0.34647 Eigenvalues --- 0.34838 0.34981 0.35226 0.35471 0.36025 Eigenvalues --- 0.36330 0.37926 0.38884 0.47893 0.50539 Eigenvalues --- 0.59929 0.896791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.60323201D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17067 0.97034 -0.14100 Iteration 1 RMS(Cart)= 0.01121156 RMS(Int)= 0.00016318 Iteration 2 RMS(Cart)= 0.00016846 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001227 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56031 0.00018 0.00071 -0.00046 0.00025 2.56056 R2 2.75055 -0.00000 -0.00055 0.00050 -0.00004 2.75051 R3 2.04093 0.00008 0.00002 0.00010 0.00012 2.04104 R4 2.55766 -0.00038 -0.00192 0.00179 -0.00013 2.55753 R5 2.05041 -0.00005 -0.00031 0.00026 -0.00005 2.05035 R6 2.74531 0.00017 0.00010 0.00002 0.00012 2.74543 R7 2.74136 0.00017 0.00138 -0.00132 0.00007 2.74142 R8 2.06489 -0.00007 0.00002 -0.00007 -0.00006 2.06484 R9 2.05788 0.00003 -0.00036 0.00045 0.00009 2.05797 R10 2.07346 0.00003 -0.00005 -0.00001 -0.00005 2.07340 R11 2.29912 0.00009 -0.00006 0.00029 0.00023 2.29935 R12 2.57565 -0.00003 0.00074 -0.00116 -0.00042 2.57523 R13 2.72319 -0.00006 -0.00038 0.00045 0.00007 2.72326 R14 2.86132 0.00003 0.00016 -0.00017 -0.00001 2.86132 R15 2.06327 0.00003 0.00007 -0.00002 0.00005 2.06332 R16 2.06322 0.00002 0.00003 -0.00001 0.00002 2.06325 R17 2.06475 -0.00001 -0.00000 -0.00001 -0.00001 2.06474 R18 2.06302 0.00003 0.00004 0.00002 0.00006 2.06308 R19 2.06305 0.00002 0.00002 0.00001 0.00003 2.06308 R20 2.07295 0.00021 0.00109 -0.00039 0.00070 2.07366 R21 2.06259 0.00016 0.00023 -0.00023 0.00000 2.06259 R22 2.05898 -0.00011 -0.00103 0.00090 -0.00013 2.05885 A1 2.07407 0.00005 0.00061 -0.00048 0.00013 2.07420 A2 2.15437 -0.00019 -0.00173 0.00095 -0.00079 2.15358 A3 2.05473 0.00014 0.00111 -0.00047 0.00064 2.05536 A4 2.22861 -0.00034 -0.00660 0.00668 0.00005 2.22866 A5 2.04652 0.00026 0.00289 -0.00268 0.00018 2.04670 A6 2.00766 0.00010 0.00386 -0.00393 -0.00011 2.00755 A7 2.09954 0.00025 0.00565 -0.00527 0.00032 2.09986 A8 2.10209 -0.00088 -0.00654 0.00479 -0.00181 2.10028 A9 2.04732 0.00060 0.00278 -0.00029 0.00243 2.04975 A10 1.92442 -0.00013 0.00003 -0.00015 -0.00013 1.92430 A11 1.91270 -0.00005 -0.00045 -0.00030 -0.00074 1.91195 A12 1.95280 0.00014 0.00165 -0.00141 0.00024 1.95304 A13 1.89216 0.00003 -0.00049 0.00075 0.00027 1.89243 A14 1.88945 0.00006 0.00031 0.00044 0.00075 1.89020 A15 1.89098 -0.00005 -0.00113 0.00075 -0.00038 1.89060 A16 2.21128 -0.00002 -0.00008 -0.00002 -0.00011 2.21117 A17 1.93674 0.00007 -0.00012 0.00057 0.00045 1.93719 A18 2.13516 -0.00006 0.00020 -0.00055 -0.00034 2.13482 A19 2.02280 -0.00001 0.00018 -0.00035 -0.00017 2.02263 A20 1.87957 -0.00002 0.00007 -0.00016 -0.00009 1.87948 A21 1.90089 -0.00000 0.00031 -0.00032 -0.00001 1.90088 A22 1.90095 0.00001 0.00011 -0.00023 -0.00013 1.90082 A23 1.95234 0.00002 -0.00011 0.00029 0.00018 1.95252 A24 1.95277 -0.00001 -0.00017 0.00013 -0.00004 1.95273 A25 1.87642 -0.00000 -0.00018 0.00026 0.00008 1.87650 A26 1.91610 -0.00001 0.00003 -0.00005 -0.00002 1.91608 A27 1.93778 0.00001 0.00010 -0.00008 0.00002 1.93780 A28 1.93781 0.00000 -0.00004 -0.00002 -0.00005 1.93776 A29 1.88984 0.00001 -0.00002 0.00005 0.00003 1.88987 A30 1.88989 0.00000 -0.00001 0.00002 0.00001 1.88991 A31 1.89105 -0.00000 -0.00007 0.00008 0.00001 1.89106 A32 1.95310 0.00012 0.00256 -0.00117 0.00139 1.95449 A33 1.92282 0.00002 -0.00375 0.00285 -0.00090 1.92192 A34 1.90707 0.00008 0.00127 -0.00099 0.00028 1.90735 A35 1.89125 -0.00010 -0.00213 0.00183 -0.00030 1.89095 A36 1.89521 -0.00002 0.00126 -0.00056 0.00071 1.89592 A37 1.89325 -0.00011 0.00080 -0.00204 -0.00125 1.89200 D1 -3.08733 -0.00033 0.00172 -0.00652 -0.00480 -3.09213 D2 0.02239 0.00006 0.00444 -0.00393 0.00051 0.02290 D3 0.06070 -0.00028 0.00402 -0.00573 -0.00171 0.05899 D4 -3.11276 0.00011 0.00673 -0.00314 0.00360 -3.10916 D5 0.00823 0.00004 0.00008 -0.00144 -0.00136 0.00687 D6 -3.12929 -0.00004 0.00016 -0.00213 -0.00197 -3.13126 D7 -3.13943 -0.00001 -0.00211 -0.00218 -0.00428 3.13947 D8 0.00623 -0.00009 -0.00203 -0.00286 -0.00489 0.00134 D9 -2.93215 0.00033 -0.00000 0.00000 -0.00000 -2.93215 D10 -0.07612 0.00035 0.00745 -0.00320 0.00424 -0.07188 D11 0.24071 -0.00006 -0.00267 -0.00256 -0.00521 0.23550 D12 3.09674 -0.00004 0.00479 -0.00576 -0.00097 3.09577 D13 -2.45213 -0.00004 0.01032 0.00131 0.01163 -2.44050 D14 -0.37068 -0.00011 0.00946 0.00196 0.01142 -0.35926 D15 1.72718 -0.00012 0.00880 0.00180 0.01060 1.73778 D16 0.96630 0.00018 0.00463 0.00357 0.00818 0.97448 D17 3.04775 0.00011 0.00376 0.00421 0.00797 3.05572 D18 -1.13758 0.00011 0.00311 0.00405 0.00715 -1.13042 D19 -1.21285 -0.00001 -0.03287 -0.00081 -0.03369 -1.24654 D20 0.89241 -0.00004 -0.03643 0.00268 -0.03376 0.85865 D21 2.97074 -0.00012 -0.03695 0.00130 -0.03566 2.93508 D22 1.65148 -0.00005 -0.02513 -0.00475 -0.02988 1.62160 D23 -2.52645 -0.00007 -0.02870 -0.00125 -0.02995 -2.55640 D24 -0.44811 -0.00015 -0.02922 -0.00264 -0.03185 -0.47996 D25 3.13726 0.00006 -0.00005 0.00085 0.00081 3.13806 D26 -0.00047 -0.00002 0.00003 0.00020 0.00023 -0.00024 D27 3.13782 -0.00001 -0.00051 0.00041 -0.00011 3.13772 D28 -1.02487 0.00000 -0.00042 0.00048 0.00005 -1.02482 D29 1.01677 0.00001 -0.00041 0.00048 0.00007 1.01684 D30 3.14129 -0.00000 -0.00022 0.00013 -0.00009 3.14119 D31 -1.05282 -0.00000 -0.00016 0.00010 -0.00005 -1.05287 D32 1.05212 -0.00000 -0.00020 0.00014 -0.00006 1.05206 D33 1.05317 0.00000 -0.00058 0.00045 -0.00013 1.05304 D34 -3.14094 0.00000 -0.00052 0.00042 -0.00009 -3.14103 D35 -1.03599 0.00000 -0.00056 0.00046 -0.00010 -1.03609 D36 -1.05345 -0.00000 -0.00014 -0.00018 -0.00033 -1.05378 D37 1.03563 -0.00000 -0.00008 -0.00021 -0.00029 1.03534 D38 3.14057 -0.00000 -0.00013 -0.00017 -0.00030 3.14027 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.065534 0.001800 NO RMS Displacement 0.011214 0.001200 NO Predicted change in Energy=-1.278558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061750 -0.109803 0.042227 2 6 0 0.650091 0.621733 0.933374 3 7 0 1.314185 0.177525 2.025762 4 6 0 1.808589 1.118363 3.016255 5 1 0 2.798482 0.814777 3.365342 6 1 0 1.889644 2.108381 2.569846 7 1 0 1.142343 1.185390 3.885431 8 6 0 -0.651445 0.562435 -1.106186 9 8 0 -0.572954 1.746591 -1.374751 10 8 0 -1.339342 -0.317591 -1.886853 11 6 0 -1.972231 0.239512 -3.055536 12 6 0 -2.671565 -0.889770 -3.782367 13 1 0 -3.165215 -0.503819 -4.677442 14 1 0 -1.959705 -1.658797 -4.088525 15 1 0 -3.428206 -1.354959 -3.147564 16 1 0 -2.672197 1.016763 -2.742345 17 1 0 -1.210964 0.714209 -3.677803 18 1 0 -0.225004 -1.172845 0.141456 19 6 0 1.244071 -1.220208 2.407803 20 1 0 0.258235 -1.487495 2.808830 21 1 0 1.447567 -1.856072 1.544331 22 1 0 1.996282 -1.423215 3.169361 23 1 0 0.725834 1.688895 0.752662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354992 0.000000 3 N 2.431083 1.353387 0.000000 4 C 3.721747 2.434574 1.452820 0.000000 5 H 4.480945 3.250742 2.098500 1.092664 0.000000 6 H 3.888076 2.534690 2.086956 1.089031 1.769806 7 H 4.230553 3.045433 2.122189 1.097198 1.775005 8 C 1.455506 2.420189 3.717655 4.832737 5.653339 9 O 2.390680 2.844043 4.193656 5.034615 5.890954 10 O 2.323095 3.576850 4.753410 6.000992 6.781549 11 C 3.656241 4.788953 6.051774 7.206499 8.019870 12 C 4.695424 5.962906 7.124584 8.386038 9.160603 13 H 5.662333 6.877839 8.090871 9.303933 10.099047 14 H 4.802575 6.101747 7.174604 8.508263 9.182540 15 H 4.801896 6.098677 7.183459 8.457777 9.268081 16 H 3.979626 4.970367 6.271396 7.297207 8.202010 17 H 3.979737 4.973432 6.260596 7.354688 8.105039 18 H 1.080074 2.147891 2.782663 4.201143 4.846189 19 C 2.921322 2.433003 1.450700 2.481493 2.733905 20 H 3.107172 2.849514 2.121442 3.039262 3.473185 21 H 2.753872 2.673716 2.094059 3.338287 3.503496 22 H 3.967306 3.315673 2.082173 2.553094 2.385485 23 H 2.088137 1.085001 2.061838 2.573269 3.447615 6 7 8 9 10 6 H 0.000000 7 H 1.772325 0.000000 8 C 4.728667 5.340598 0.000000 9 O 4.664238 5.561178 1.216763 0.000000 10 O 6.014471 6.460416 1.362751 2.260630 0.000000 11 C 7.074721 7.666308 2.376704 2.655994 1.441087 12 C 8.375210 8.811771 3.654002 4.141399 2.386458 13 H 9.214031 9.732999 4.495531 4.763605 3.340041 14 H 8.564054 9.016433 3.942050 4.569936 2.651611 15 H 8.541839 8.763920 3.943859 4.573286 2.651202 16 H 7.086705 7.648958 2.639482 2.609556 2.070958 17 H 7.112706 7.934895 2.636154 2.603252 2.070891 18 H 4.597310 4.631226 2.179372 3.308030 2.467235 19 C 3.394485 2.825002 4.372519 5.139182 5.092427 20 H 3.955873 3.014138 4.511882 5.352806 5.096113 21 H 4.118738 3.850247 4.156955 5.057937 4.680472 22 H 3.583708 2.836686 5.406808 6.107176 6.157443 23 H 2.198312 3.200193 2.573155 2.493204 3.906146 11 12 13 14 15 11 C 0.000000 12 C 1.514143 0.000000 13 H 2.146236 1.092615 0.000000 14 H 2.161203 1.091733 1.770326 0.000000 15 H 2.161173 1.091733 1.770348 1.770373 0.000000 16 H 1.091861 2.171754 2.509947 3.078712 2.522066 17 H 1.091824 2.171874 2.510372 2.521996 3.078761 18 H 3.907469 4.632730 5.684559 4.597616 4.594705 19 C 6.505648 7.332094 8.375901 7.256640 7.260195 20 H 6.507559 7.237740 8.290470 7.247213 7.006143 21 H 6.102890 6.802552 7.862367 6.586159 6.785142 22 H 7.567239 8.390465 9.437090 8.269356 8.326660 23 H 4.886987 6.225619 7.030952 6.469641 6.460097 16 17 18 19 20 16 H 0.000000 17 H 1.761199 0.000000 18 H 4.370292 4.372623 0.000000 19 C 6.845818 6.841328 2.701250 0.000000 20 H 6.758275 7.005886 2.728993 1.097332 0.000000 21 H 6.603123 6.398813 2.287433 1.091475 1.774631 22 H 7.918110 7.857395 3.763643 1.089497 1.776210 23 H 4.920716 4.932567 3.076885 3.386877 3.812600 21 22 23 21 H 0.000000 22 H 1.768948 0.000000 23 H 3.703300 4.140012 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9091046 0.4820649 0.4342828 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9194191799 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000166 -0.000106 0.000703 Rot= 1.000000 -0.000025 0.000129 -0.000104 Ang= -0.02 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 Symmetry not 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) = -479.925225059 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497862 -0.000005964 0.000076422 2 6 0.000550440 -0.000129431 -0.000284225 3 7 0.000120843 0.000250126 -0.000232162 4 6 -0.000302149 -0.000125008 0.000203875 5 1 0.000010213 -0.000019894 -0.000002593 6 1 0.000007621 -0.000026173 0.000015625 7 1 0.000001405 0.000002071 0.000009220 8 6 0.000014464 0.000071638 0.000120401 9 8 0.000031623 0.000011333 0.000024547 10 8 -0.000076976 -0.000040749 -0.000103154 11 6 0.000053762 -0.000027137 0.000060130 12 6 -0.000018490 -0.000010383 -0.000016256 13 1 0.000005483 0.000001079 0.000008111 14 1 0.000002980 -0.000006822 0.000000815 15 1 -0.000007485 -0.000009954 0.000000097 16 1 -0.000000122 0.000003576 -0.000001765 17 1 -0.000007546 0.000009359 -0.000011690 18 1 0.000052546 0.000007657 -0.000011963 19 6 -0.000030033 0.000125938 -0.000030702 20 1 0.000005167 0.000006446 0.000021091 21 1 0.000029815 0.000006281 0.000050896 22 1 0.000057598 -0.000063437 0.000059566 23 1 -0.000003297 -0.000030551 0.000043713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550440 RMS 0.000121715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393745 RMS 0.000075890 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.16D-05 DEPred=-1.28D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.0010D+00 2.5211D-01 Trust test= 9.04D-01 RLast= 8.40D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00148 0.00188 0.00251 0.00578 0.00663 Eigenvalues --- 0.00774 0.01824 0.02161 0.02413 0.02725 Eigenvalues --- 0.05440 0.05504 0.05680 0.05808 0.06947 Eigenvalues --- 0.07280 0.07424 0.07627 0.07696 0.10979 Eigenvalues --- 0.11814 0.13140 0.13631 0.13993 0.15151 Eigenvalues --- 0.16000 0.16031 0.16190 0.16380 0.16962 Eigenvalues --- 0.17195 0.18775 0.19565 0.20883 0.21382 Eigenvalues --- 0.22358 0.23182 0.25476 0.27038 0.28298 Eigenvalues --- 0.30411 0.32693 0.33424 0.33653 0.34279 Eigenvalues --- 0.34470 0.34524 0.34555 0.34619 0.34645 Eigenvalues --- 0.34858 0.34979 0.35258 0.35526 0.36021 Eigenvalues --- 0.36321 0.37891 0.39222 0.48095 0.50522 Eigenvalues --- 0.59772 0.896741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.26616159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06418 0.01670 -0.09351 0.01263 Iteration 1 RMS(Cart)= 0.00154053 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56056 0.00014 -0.00006 0.00027 0.00021 2.56078 R2 2.75051 -0.00006 0.00005 -0.00027 -0.00022 2.75029 R3 2.04104 -0.00002 0.00001 -0.00003 -0.00002 2.04102 R4 2.55753 -0.00002 0.00018 -0.00039 -0.00021 2.55732 R5 2.05035 -0.00004 0.00003 -0.00010 -0.00007 2.05028 R6 2.74543 -0.00005 0.00000 0.00001 0.00001 2.74544 R7 2.74142 -0.00005 -0.00013 0.00011 -0.00002 2.74140 R8 2.06484 0.00001 -0.00001 0.00001 0.00000 2.06484 R9 2.05797 -0.00003 0.00004 -0.00010 -0.00005 2.05791 R10 2.07340 0.00001 0.00000 -0.00000 -0.00000 2.07340 R11 2.29935 0.00001 0.00002 0.00000 0.00002 2.29937 R12 2.57523 0.00011 -0.00010 0.00033 0.00023 2.57546 R13 2.72326 -0.00006 0.00004 -0.00029 -0.00025 2.72301 R14 2.86132 0.00003 -0.00002 0.00013 0.00011 2.86143 R15 2.06332 0.00000 -0.00000 0.00002 0.00001 2.06333 R16 2.06325 0.00001 -0.00000 0.00004 0.00003 2.06328 R17 2.06474 -0.00001 -0.00000 -0.00003 -0.00003 2.06471 R18 2.06308 0.00001 -0.00000 0.00003 0.00003 2.06310 R19 2.06308 0.00001 -0.00000 0.00003 0.00003 2.06311 R20 2.07366 0.00000 -0.00006 0.00008 0.00002 2.07368 R21 2.06259 -0.00004 -0.00003 -0.00009 -0.00011 2.06248 R22 2.05885 0.00009 0.00009 0.00019 0.00028 2.05913 A1 2.07420 -0.00003 -0.00005 -0.00010 -0.00015 2.07405 A2 2.15358 -0.00000 0.00012 -0.00033 -0.00020 2.15338 A3 2.05536 0.00003 -0.00007 0.00042 0.00035 2.05572 A4 2.22866 0.00008 0.00065 -0.00049 0.00016 2.22882 A5 2.04670 -0.00000 -0.00027 0.00028 0.00001 2.04671 A6 2.00755 -0.00007 -0.00038 0.00025 -0.00013 2.00742 A7 2.09986 0.00019 -0.00054 0.00148 0.00094 2.10080 A8 2.10028 0.00009 0.00053 -0.00028 0.00025 2.10053 A9 2.04975 -0.00031 -0.00013 -0.00118 -0.00130 2.04846 A10 1.92430 -0.00003 -0.00002 -0.00027 -0.00029 1.92401 A11 1.91195 0.00001 -0.00000 0.00019 0.00019 1.91214 A12 1.95304 0.00001 -0.00014 0.00014 -0.00000 1.95304 A13 1.89243 0.00000 0.00006 -0.00010 -0.00003 1.89240 A14 1.89020 0.00000 0.00002 0.00010 0.00011 1.89031 A15 1.89060 -0.00000 0.00009 -0.00007 0.00002 1.89062 A16 2.21117 -0.00003 0.00000 -0.00005 -0.00004 2.21113 A17 1.93719 -0.00003 0.00004 -0.00015 -0.00011 1.93708 A18 2.13482 0.00006 -0.00004 0.00020 0.00016 2.13497 A19 2.02263 0.00007 -0.00003 0.00024 0.00022 2.02285 A20 1.87948 -0.00001 -0.00001 -0.00003 -0.00004 1.87944 A21 1.90088 0.00000 -0.00003 0.00006 0.00003 1.90091 A22 1.90082 0.00001 -0.00002 0.00017 0.00015 1.90097 A23 1.95252 0.00000 0.00002 -0.00004 -0.00002 1.95250 A24 1.95273 -0.00000 0.00001 -0.00006 -0.00004 1.95269 A25 1.87650 -0.00000 0.00002 -0.00009 -0.00007 1.87644 A26 1.91608 -0.00001 -0.00000 -0.00006 -0.00007 1.91601 A27 1.93780 0.00000 -0.00001 0.00000 -0.00001 1.93779 A28 1.93776 0.00001 0.00000 0.00009 0.00009 1.93784 A29 1.88987 0.00000 0.00000 0.00001 0.00002 1.88989 A30 1.88991 -0.00000 0.00000 0.00001 0.00001 1.88992 A31 1.89106 -0.00001 0.00001 -0.00005 -0.00004 1.89102 A32 1.95449 -0.00001 -0.00015 0.00016 0.00001 1.95450 A33 1.92192 0.00002 0.00030 -0.00016 0.00014 1.92206 A34 1.90735 0.00005 -0.00011 0.00049 0.00039 1.90774 A35 1.89095 0.00001 0.00019 -0.00005 0.00014 1.89109 A36 1.89592 -0.00003 -0.00008 -0.00015 -0.00023 1.89569 A37 1.89200 -0.00005 -0.00016 -0.00031 -0.00047 1.89153 D1 -3.09213 -0.00017 -0.00044 -0.00190 -0.00234 -3.09447 D2 0.02290 0.00009 -0.00040 0.00002 -0.00038 0.02252 D3 0.05899 -0.00017 -0.00045 -0.00224 -0.00269 0.05630 D4 -3.10916 0.00009 -0.00042 -0.00032 -0.00073 -3.10989 D5 0.00687 0.00001 -0.00009 -0.00011 -0.00020 0.00667 D6 -3.13126 -0.00001 -0.00014 -0.00016 -0.00030 -3.13156 D7 3.13947 0.00001 -0.00007 0.00021 0.00013 3.13960 D8 0.00134 -0.00001 -0.00012 0.00015 0.00003 0.00137 D9 -2.93215 0.00039 0.00000 0.00000 -0.00000 -2.93215 D10 -0.07188 0.00024 -0.00051 -0.00011 -0.00062 -0.07250 D11 0.23550 0.00015 -0.00003 -0.00189 -0.00193 0.23357 D12 3.09577 -0.00001 -0.00055 -0.00200 -0.00255 3.09322 D13 -2.44050 -0.00005 -0.00039 -0.00028 -0.00067 -2.44117 D14 -0.35926 -0.00006 -0.00032 -0.00044 -0.00077 -0.36002 D15 1.73778 -0.00004 -0.00030 -0.00031 -0.00062 1.73717 D16 0.97448 0.00004 0.00000 -0.00030 -0.00030 0.97418 D17 3.05572 0.00004 0.00007 -0.00046 -0.00039 3.05532 D18 -1.13042 0.00005 0.00009 -0.00033 -0.00024 -1.13067 D19 -1.24654 0.00003 0.00091 -0.00003 0.00088 -1.24566 D20 0.85865 0.00005 0.00126 -0.00010 0.00116 0.85981 D21 2.93508 0.00004 0.00118 -0.00028 0.00090 2.93598 D22 1.62160 -0.00005 0.00034 0.00028 0.00062 1.62222 D23 -2.55640 -0.00002 0.00069 0.00021 0.00090 -2.55550 D24 -0.47996 -0.00004 0.00061 0.00003 0.00064 -0.47932 D25 3.13806 0.00001 0.00006 0.00014 0.00020 3.13826 D26 -0.00024 -0.00000 0.00001 0.00009 0.00010 -0.00014 D27 3.13772 0.00000 0.00004 0.00055 0.00059 3.13831 D28 -1.02482 -0.00000 0.00004 0.00051 0.00056 -1.02426 D29 1.01684 0.00000 0.00004 0.00054 0.00058 1.01742 D30 3.14119 -0.00000 0.00001 0.00011 0.00013 3.14132 D31 -1.05287 -0.00000 0.00001 0.00009 0.00010 -1.05277 D32 1.05206 -0.00000 0.00002 0.00009 0.00011 1.05217 D33 1.05304 0.00000 0.00005 0.00008 0.00013 1.05317 D34 -3.14103 -0.00000 0.00004 0.00006 0.00011 -3.14092 D35 -1.03609 -0.00000 0.00005 0.00006 0.00011 -1.03598 D36 -1.05378 0.00001 -0.00001 0.00027 0.00026 -1.05352 D37 1.03534 0.00000 -0.00001 0.00025 0.00024 1.03558 D38 3.14027 0.00001 -0.00001 0.00025 0.00024 3.14051 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005622 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-6.287307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060465 -0.109960 0.040914 2 6 0 0.651168 0.621659 0.932329 3 7 0 1.314446 0.177794 2.025216 4 6 0 1.809047 1.117902 3.016308 5 1 0 2.798230 0.812820 3.366103 6 1 0 1.891884 2.107911 2.570276 7 1 0 1.142084 1.185578 3.884884 8 6 0 -0.651576 0.562763 -1.106341 9 8 0 -0.574673 1.747331 -1.373592 10 8 0 -1.338716 -0.317471 -1.887653 11 6 0 -1.972814 0.239609 -3.055529 12 6 0 -2.671603 -0.890020 -3.782472 13 1 0 -3.166059 -0.504059 -4.677077 14 1 0 -1.959230 -1.658293 -4.089377 15 1 0 -3.427501 -1.356215 -3.147491 16 1 0 -2.673319 1.016049 -2.741508 17 1 0 -1.212490 0.715380 -3.678160 18 1 0 -0.222029 -1.173326 0.139306 19 6 0 1.243309 -1.219516 2.408573 20 1 0 0.256885 -1.486008 2.808716 21 1 0 1.447806 -1.856417 1.546176 22 1 0 1.994508 -1.422492 3.171352 23 1 0 0.725853 1.688981 0.752355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355105 0.000000 3 N 2.431180 1.353276 0.000000 4 C 3.722324 2.435141 1.452825 0.000000 5 H 4.481132 3.251104 2.098298 1.092664 0.000000 6 H 3.889511 2.535980 2.087075 1.089002 1.769764 7 H 4.230916 3.045748 2.122193 1.097198 1.775078 8 C 1.455390 2.420080 3.717538 4.833124 5.653888 9 O 2.390558 2.843782 4.193341 5.034832 5.891901 10 O 2.323006 3.576856 4.753430 6.001462 6.781875 11 C 3.656123 4.788972 6.051765 7.207016 8.020523 12 C 4.695191 5.962829 7.124468 8.386381 9.160833 13 H 5.662108 6.877783 8.090771 9.304333 10.099488 14 H 4.802285 6.101630 7.174706 8.508697 9.182810 15 H 4.801667 6.098562 7.183045 8.457844 9.267759 16 H 3.979544 4.970396 6.271092 7.297563 8.202564 17 H 3.979932 4.973793 6.261222 7.355788 8.106603 18 H 1.080061 2.147867 2.782613 4.201445 4.845510 19 C 2.921772 2.433075 1.450689 2.480510 2.732222 20 H 3.107241 2.849306 2.121448 3.038528 3.471848 21 H 2.755142 2.674379 2.094105 3.337418 3.501515 22 H 3.968034 3.316073 2.082553 2.551869 2.383384 23 H 2.088213 1.084963 2.061626 2.573893 3.448780 6 7 8 9 10 6 H 0.000000 7 H 1.772313 0.000000 8 C 4.730136 5.340172 0.000000 9 O 4.665621 5.560071 1.216774 0.000000 10 O 6.016011 6.460318 1.362872 2.260847 0.000000 11 C 7.076449 7.665950 2.376854 2.656490 1.440955 12 C 8.376778 8.811394 3.654144 4.141913 2.386365 13 H 9.215709 9.732530 4.495652 4.764142 3.339893 14 H 8.565416 9.016351 3.942277 4.570641 2.651496 15 H 8.543354 8.763340 3.943923 4.573548 2.651265 16 H 7.088603 7.648209 2.639448 2.609651 2.070871 17 H 7.114720 7.935033 2.636697 2.604375 2.070901 18 H 4.598344 4.631910 2.179484 3.308090 2.467396 19 C 3.393902 2.823866 4.372839 5.139262 5.092945 20 H 3.955544 3.013152 4.511145 5.351417 5.095812 21 H 4.118481 3.849254 4.158808 5.059888 4.682333 22 H 3.582677 2.835098 5.407555 6.107781 6.158326 23 H 2.199993 3.199906 2.573019 2.492875 3.906141 11 12 13 14 15 11 C 0.000000 12 C 1.514204 0.000000 13 H 2.146227 1.092598 0.000000 14 H 2.161263 1.091747 1.770335 0.000000 15 H 2.161301 1.091750 1.770354 1.770372 0.000000 16 H 1.091868 2.171799 2.509970 3.078763 2.522152 17 H 1.091843 2.171912 2.510238 2.522111 3.078861 18 H 3.907506 4.632604 5.684433 4.597262 4.594729 19 C 6.506067 7.332403 8.376206 7.257556 7.259821 20 H 6.506818 7.237057 8.289624 7.247380 7.004852 21 H 6.104888 6.804259 7.864191 6.588369 6.785966 22 H 7.568109 8.391173 9.437839 8.270781 8.326485 23 H 4.887071 6.225641 7.031012 6.469643 6.460059 16 17 18 19 20 16 H 0.000000 17 H 1.761176 0.000000 18 H 4.370500 4.372788 0.000000 19 C 6.845514 6.842740 2.701651 0.000000 20 H 6.756579 7.006049 2.729995 1.097344 0.000000 21 H 6.604466 6.401953 2.287848 1.091416 1.774683 22 H 7.918144 7.859462 3.764096 1.089647 1.776196 23 H 4.920801 4.933005 3.076867 3.386765 3.811706 21 22 23 21 H 0.000000 22 H 1.768720 0.000000 23 H 3.704216 4.140325 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9093917 0.4820247 0.4342505 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9112882289 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000099 0.000228 -0.000298 Rot= 1.000000 -0.000065 -0.000026 -0.000100 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) = -479.925225707 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364590 0.000025731 0.000197841 2 6 0.000371507 -0.000085512 -0.000238493 3 7 0.000250289 0.000088796 -0.000049168 4 6 -0.000315198 -0.000031416 0.000110243 5 1 0.000001238 -0.000000109 0.000004248 6 1 0.000001333 0.000001684 -0.000000675 7 1 0.000002087 -0.000007433 0.000007649 8 6 0.000026463 0.000043161 0.000027091 9 8 -0.000004906 -0.000026629 -0.000003004 10 8 -0.000018416 -0.000008036 -0.000030142 11 6 0.000011314 -0.000014112 0.000031176 12 6 -0.000005484 0.000002362 -0.000009661 13 1 -0.000001385 -0.000001232 -0.000002726 14 1 -0.000000022 0.000001930 0.000002029 15 1 0.000002809 0.000002926 0.000000160 16 1 -0.000003991 0.000002260 -0.000006079 17 1 -0.000002892 0.000000574 -0.000005301 18 1 0.000010372 0.000007877 -0.000012834 19 6 0.000007718 0.000008385 -0.000029773 20 1 0.000003180 0.000015766 -0.000002725 21 1 0.000004836 -0.000023468 0.000009863 22 1 -0.000000980 0.000004673 -0.000010033 23 1 0.000024718 -0.000008177 0.000010315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371507 RMS 0.000090939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350583 RMS 0.000054971 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.48D-07 DEPred=-6.29D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.97D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00148 0.00188 0.00250 0.00578 0.00667 Eigenvalues --- 0.00774 0.01761 0.02161 0.02548 0.02639 Eigenvalues --- 0.05439 0.05488 0.05680 0.05808 0.06933 Eigenvalues --- 0.07294 0.07432 0.07599 0.07686 0.10942 Eigenvalues --- 0.11799 0.13155 0.13626 0.14020 0.15151 Eigenvalues --- 0.16001 0.16038 0.16075 0.16267 0.17060 Eigenvalues --- 0.17949 0.18797 0.19195 0.21244 0.21916 Eigenvalues --- 0.22302 0.23080 0.25504 0.27176 0.28300 Eigenvalues --- 0.30234 0.32750 0.33204 0.33711 0.34246 Eigenvalues --- 0.34505 0.34518 0.34556 0.34619 0.34657 Eigenvalues --- 0.34880 0.34955 0.35250 0.35411 0.36027 Eigenvalues --- 0.36336 0.37869 0.38834 0.47915 0.50522 Eigenvalues --- 0.58905 0.897811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-9.65974448D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88455 0.17589 -0.04037 -0.03139 0.01132 Iteration 1 RMS(Cart)= 0.00053252 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56078 0.00004 -0.00001 0.00007 0.00006 2.56084 R2 2.75029 -0.00000 0.00002 -0.00004 -0.00002 2.75027 R3 2.04102 -0.00001 0.00001 -0.00003 -0.00002 2.04100 R4 2.55732 -0.00001 0.00002 -0.00002 0.00000 2.55732 R5 2.05028 -0.00001 0.00001 -0.00004 -0.00003 2.05026 R6 2.74544 -0.00005 -0.00003 -0.00008 -0.00011 2.74533 R7 2.74140 -0.00001 -0.00003 -0.00002 -0.00006 2.74135 R8 2.06484 0.00000 0.00001 0.00002 0.00003 2.06487 R9 2.05791 0.00000 0.00002 -0.00002 0.00000 2.05792 R10 2.07340 0.00000 -0.00001 0.00001 -0.00000 2.07340 R11 2.29937 -0.00003 0.00002 -0.00006 -0.00004 2.29933 R12 2.57546 0.00003 -0.00006 0.00016 0.00010 2.57555 R13 2.72301 -0.00001 0.00003 -0.00011 -0.00008 2.72293 R14 2.86143 0.00000 -0.00002 0.00004 0.00002 2.86145 R15 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R16 2.06328 0.00000 -0.00000 0.00001 0.00001 2.06329 R17 2.06471 0.00000 0.00000 -0.00000 0.00000 2.06471 R18 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R19 2.06311 -0.00000 -0.00000 -0.00000 -0.00001 2.06310 R20 2.07368 -0.00001 0.00001 -0.00003 -0.00002 2.07366 R21 2.06248 0.00001 0.00003 -0.00002 0.00001 2.06249 R22 2.05913 -0.00001 -0.00002 0.00002 -0.00001 2.05913 A1 2.07405 -0.00001 0.00001 -0.00007 -0.00006 2.07399 A2 2.15338 0.00001 -0.00000 0.00005 0.00005 2.15343 A3 2.05572 -0.00000 -0.00001 0.00002 0.00001 2.05573 A4 2.22882 0.00004 0.00013 0.00002 0.00016 2.22898 A5 2.04671 0.00001 -0.00005 0.00008 0.00004 2.04675 A6 2.00742 -0.00004 -0.00009 -0.00011 -0.00019 2.00723 A7 2.10080 -0.00002 -0.00017 0.00010 -0.00007 2.10074 A8 2.10053 0.00003 -0.00003 0.00012 0.00009 2.10062 A9 2.04846 -0.00003 0.00031 -0.00022 0.00009 2.04855 A10 1.92401 0.00000 0.00007 0.00000 0.00008 1.92409 A11 1.91214 0.00000 -0.00006 0.00011 0.00005 1.91219 A12 1.95304 -0.00000 -0.00007 -0.00002 -0.00008 1.95296 A13 1.89240 -0.00000 0.00003 -0.00002 0.00001 1.89241 A14 1.89031 -0.00001 0.00004 -0.00011 -0.00007 1.89024 A15 1.89062 0.00000 -0.00000 0.00002 0.00002 1.89064 A16 2.21113 0.00001 0.00000 0.00005 0.00006 2.21118 A17 1.93708 0.00000 0.00005 -0.00008 -0.00002 1.93705 A18 2.13497 -0.00001 -0.00006 0.00002 -0.00003 2.13494 A19 2.02285 0.00000 -0.00004 0.00006 0.00001 2.02286 A20 1.87944 0.00001 -0.00000 0.00006 0.00006 1.87950 A21 1.90091 0.00000 -0.00001 0.00008 0.00007 1.90098 A22 1.90097 -0.00000 -0.00002 0.00007 0.00004 1.90102 A23 1.95250 -0.00001 0.00001 -0.00006 -0.00005 1.95245 A24 1.95269 -0.00001 0.00000 -0.00008 -0.00007 1.95261 A25 1.87644 0.00000 0.00002 -0.00005 -0.00004 1.87640 A26 1.91601 0.00000 0.00001 0.00002 0.00003 1.91604 A27 1.93779 -0.00000 -0.00000 -0.00002 -0.00002 1.93777 A28 1.93784 -0.00000 -0.00001 -0.00001 -0.00002 1.93782 A29 1.88989 -0.00000 0.00000 0.00001 0.00001 1.88990 A30 1.88992 0.00000 0.00000 0.00001 0.00001 1.88993 A31 1.89102 0.00000 0.00001 -0.00001 -0.00000 1.89102 A32 1.95450 -0.00003 -0.00003 -0.00012 -0.00015 1.95435 A33 1.92206 0.00004 0.00007 0.00017 0.00024 1.92231 A34 1.90774 -0.00001 -0.00005 0.00002 -0.00003 1.90771 A35 1.89109 -0.00000 -0.00000 0.00005 0.00005 1.89113 A36 1.89569 0.00001 0.00004 -0.00005 -0.00001 1.89568 A37 1.89153 -0.00001 -0.00004 -0.00006 -0.00010 1.89143 D1 -3.09447 -0.00010 -0.00034 0.00020 -0.00014 -3.09461 D2 0.02252 0.00010 -0.00002 -0.00011 -0.00012 0.02240 D3 0.05630 -0.00010 -0.00025 -0.00023 -0.00048 0.05582 D4 -3.10989 0.00009 0.00007 -0.00053 -0.00046 -3.11035 D5 0.00667 -0.00000 -0.00011 0.00019 0.00008 0.00675 D6 -3.13156 -0.00000 -0.00013 0.00021 0.00008 -3.13148 D7 3.13960 0.00000 -0.00019 0.00058 0.00040 3.14000 D8 0.00137 0.00000 -0.00021 0.00060 0.00040 0.00176 D9 -2.93215 0.00035 0.00000 0.00000 -0.00000 -2.93215 D10 -0.07250 0.00025 0.00057 -0.00005 0.00052 -0.07198 D11 0.23357 0.00016 -0.00031 0.00029 -0.00002 0.23355 D12 3.09322 0.00006 0.00025 0.00025 0.00050 3.09372 D13 -2.44117 -0.00005 0.00144 -0.00000 0.00144 -2.43973 D14 -0.36002 -0.00005 0.00148 0.00005 0.00153 -0.35849 D15 1.73717 -0.00004 0.00139 0.00014 0.00153 1.73870 D16 0.97418 0.00005 0.00093 -0.00001 0.00093 0.97511 D17 3.05532 0.00005 0.00097 0.00005 0.00102 3.05635 D18 -1.13067 0.00005 0.00089 0.00014 0.00103 -1.12964 D19 -1.24566 0.00004 -0.00039 -0.00012 -0.00051 -1.24617 D20 0.85981 0.00005 -0.00036 -0.00002 -0.00039 0.85942 D21 2.93598 0.00005 -0.00039 0.00001 -0.00038 2.93560 D22 1.62222 -0.00006 0.00009 -0.00012 -0.00003 1.62219 D23 -2.55550 -0.00005 0.00011 -0.00002 0.00010 -2.55540 D24 -0.47932 -0.00005 0.00009 0.00002 0.00010 -0.47922 D25 3.13826 -0.00000 0.00001 -0.00009 -0.00007 3.13819 D26 -0.00014 -0.00000 -0.00000 -0.00007 -0.00007 -0.00022 D27 3.13831 -0.00000 -0.00005 0.00010 0.00005 3.13836 D28 -1.02426 -0.00000 -0.00004 0.00010 0.00007 -1.02419 D29 1.01742 0.00000 -0.00004 0.00012 0.00009 1.01751 D30 3.14132 0.00000 -0.00001 0.00008 0.00007 3.14140 D31 -1.05277 0.00000 -0.00001 0.00010 0.00009 -1.05268 D32 1.05217 0.00000 -0.00001 0.00006 0.00006 1.05222 D33 1.05317 -0.00000 -0.00001 -0.00001 -0.00002 1.05315 D34 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D35 -1.03598 -0.00000 -0.00001 -0.00003 -0.00004 -1.03602 D36 -1.05352 0.00000 -0.00004 0.00016 0.00012 -1.05340 D37 1.03558 0.00000 -0.00003 0.00017 0.00013 1.03571 D38 3.14051 0.00000 -0.00004 0.00014 0.00010 3.14061 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.705232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060507 -0.110178 0.040875 2 6 0 0.651183 0.621397 0.932328 3 7 0 1.314253 0.177705 2.025412 4 6 0 1.808814 1.118023 3.016243 5 1 0 2.798556 0.813794 3.365249 6 1 0 1.890369 2.108225 2.570398 7 1 0 1.142480 1.184831 3.885367 8 6 0 -0.651402 0.562647 -1.106420 9 8 0 -0.574247 1.747159 -1.373751 10 8 0 -1.338731 -0.317504 -1.887748 11 6 0 -1.972723 0.239641 -3.055599 12 6 0 -2.671811 -0.889825 -3.782533 13 1 0 -3.166136 -0.503781 -4.677177 14 1 0 -1.959629 -1.658304 -4.089362 15 1 0 -3.427842 -1.355780 -3.147543 16 1 0 -2.673063 1.016275 -2.741668 17 1 0 -1.212339 0.715205 -3.678325 18 1 0 -0.222004 -1.173559 0.139098 19 6 0 1.243465 -1.219572 2.408839 20 1 0 0.257133 -1.486076 2.809176 21 1 0 1.447994 -1.856690 1.546604 22 1 0 1.994781 -1.422307 3.171562 23 1 0 0.726152 1.688673 0.752281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355136 0.000000 3 N 2.431302 1.353276 0.000000 4 C 3.722319 2.435046 1.452768 0.000000 5 H 4.481008 3.250743 2.098315 1.092680 0.000000 6 H 3.889180 2.535648 2.087061 1.089003 1.769786 7 H 4.231353 3.046189 2.122084 1.097197 1.775044 8 C 1.455382 2.420056 3.717573 4.832955 5.653416 9 O 2.390565 2.843769 4.193320 5.034565 5.891103 10 O 2.323021 3.576887 4.753565 6.001409 6.781664 11 C 3.656104 4.788965 6.051836 7.206861 8.020103 12 C 4.695232 5.962885 7.124644 8.386347 9.160678 13 H 5.662143 6.877826 8.090921 9.304251 10.099216 14 H 4.802314 6.101701 7.174936 8.508748 9.182746 15 H 4.801716 6.098608 7.183210 8.457809 9.267769 16 H 3.979560 4.970391 6.271120 7.297337 8.202076 17 H 3.980003 4.973895 6.261405 7.355737 8.106105 18 H 1.080050 2.147914 2.782837 4.201611 4.845761 19 C 2.922045 2.433115 1.450659 2.480507 2.732693 20 H 3.107649 2.849434 2.121311 3.038409 3.472384 21 H 2.755558 2.674539 2.094256 3.337506 3.501853 22 H 3.968260 3.316044 2.082502 2.551859 2.384054 23 H 2.088252 1.084949 2.061492 2.573582 3.447879 6 7 8 9 10 6 H 0.000000 7 H 1.772325 0.000000 8 C 4.729525 5.340698 0.000000 9 O 4.664871 5.560727 1.216753 0.000000 10 O 6.015506 6.460826 1.362924 2.260855 0.000000 11 C 7.075799 7.666478 2.376872 2.656494 1.440914 12 C 8.376248 8.811907 3.654218 4.141943 2.386391 13 H 9.215105 9.733074 4.495716 4.764162 3.339913 14 H 8.565141 9.016807 3.942338 4.570669 2.651484 15 H 8.542690 8.763810 3.944004 4.573574 2.651318 16 H 7.087688 7.648815 2.639494 2.609678 2.070891 17 H 7.114341 7.935688 2.636782 2.604448 2.070900 18 H 4.598200 4.632316 2.179475 3.308079 2.467391 19 C 3.393938 2.823383 4.373084 5.139412 5.093341 20 H 3.955183 3.012602 4.511606 5.351811 5.096414 21 H 4.118786 3.848896 4.159230 5.060204 4.682916 22 H 3.582869 2.834273 5.407721 6.107805 6.158693 23 H 2.199312 3.200533 2.573006 2.492884 3.906180 11 12 13 14 15 11 C 0.000000 12 C 1.514216 0.000000 13 H 2.146258 1.092600 0.000000 14 H 2.161258 1.091745 1.770342 0.000000 15 H 2.161295 1.091747 1.770360 1.770366 0.000000 16 H 1.091874 2.171778 2.509958 3.078741 2.522117 17 H 1.091848 2.171874 2.510170 2.522090 3.078825 18 H 3.907460 4.632629 5.684455 4.597195 4.594847 19 C 6.506400 7.332885 8.376667 7.258024 7.260374 20 H 6.507376 7.237738 8.290305 7.248002 7.005606 21 H 6.105423 6.804949 7.864859 6.589034 6.786730 22 H 7.568401 8.391666 9.438297 8.271280 8.327085 23 H 4.887082 6.225700 7.031058 6.469713 6.460108 16 17 18 19 20 16 H 0.000000 17 H 1.761160 0.000000 18 H 4.370570 4.372746 0.000000 19 C 6.845869 6.843091 2.702117 0.000000 20 H 6.757195 7.006615 2.730669 1.097335 0.000000 21 H 6.605022 6.402491 2.288369 1.091421 1.774709 22 H 7.918443 7.859740 3.764551 1.089644 1.776179 23 H 4.920820 4.933118 3.076908 3.386692 3.811801 21 22 23 21 H 0.000000 22 H 1.768658 0.000000 23 H 3.704268 4.140112 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9094992 0.4820073 0.4342389 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9084538031 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000002 -0.000096 0.000002 Rot= 1.000000 0.000019 0.000011 0.000036 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) = -479.925225754 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324630 0.000045839 0.000211875 2 6 0.000362242 -0.000097473 -0.000240680 3 7 0.000245448 0.000085196 -0.000124705 4 6 -0.000291929 -0.000034530 0.000148770 5 1 0.000001180 0.000000784 0.000003807 6 1 0.000000806 -0.000004486 0.000000604 7 1 0.000000329 0.000000362 0.000004832 8 6 0.000012344 0.000006175 0.000006875 9 8 -0.000004059 -0.000004055 -0.000002009 10 8 -0.000006965 -0.000004040 -0.000007053 11 6 0.000002502 -0.000000775 0.000003255 12 6 -0.000000440 0.000000306 0.000000229 13 1 0.000000137 0.000000221 -0.000000289 14 1 -0.000000223 0.000000449 0.000000202 15 1 0.000000059 0.000000489 -0.000000160 16 1 -0.000000512 -0.000000010 0.000000008 17 1 0.000000006 0.000000825 -0.000000551 18 1 0.000000479 0.000001247 -0.000001172 19 6 -0.000000986 0.000002564 -0.000000044 20 1 0.000001094 -0.000000437 -0.000001762 21 1 -0.000000818 -0.000001764 -0.000000757 22 1 0.000000232 0.000003472 -0.000002468 23 1 0.000003705 -0.000000357 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362242 RMS 0.000088723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346242 RMS 0.000052954 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 17 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.66D-08 DEPred=-4.71D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 3.46D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00202 0.00251 0.00576 0.00664 Eigenvalues --- 0.00779 0.01742 0.02166 0.02521 0.02681 Eigenvalues --- 0.05430 0.05478 0.05681 0.05808 0.06945 Eigenvalues --- 0.07290 0.07406 0.07581 0.07695 0.10926 Eigenvalues --- 0.11813 0.13169 0.13631 0.13929 0.15148 Eigenvalues --- 0.16000 0.16038 0.16237 0.16317 0.17070 Eigenvalues --- 0.18004 0.18736 0.18903 0.21256 0.22019 Eigenvalues --- 0.22450 0.22939 0.25684 0.26987 0.28344 Eigenvalues --- 0.30235 0.32478 0.32826 0.33718 0.34275 Eigenvalues --- 0.34512 0.34530 0.34564 0.34618 0.34670 Eigenvalues --- 0.34802 0.34957 0.35201 0.35391 0.36022 Eigenvalues --- 0.36329 0.37225 0.38734 0.47378 0.50472 Eigenvalues --- 0.59081 0.896811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.50836083D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98088 0.01158 0.00132 0.00148 0.00627 RFO-DIIS coefs: -0.00153 Iteration 1 RMS(Cart)= 0.00010677 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56084 0.00001 -0.00000 0.00002 0.00001 2.56085 R2 2.75027 -0.00000 0.00000 -0.00001 -0.00001 2.75026 R3 2.04100 -0.00000 -0.00000 -0.00001 -0.00001 2.04099 R4 2.55732 -0.00002 -0.00000 -0.00003 -0.00003 2.55729 R5 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R6 2.74533 -0.00002 0.00000 -0.00007 -0.00006 2.74527 R7 2.74135 -0.00001 0.00001 -0.00001 -0.00001 2.74134 R8 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06487 R9 2.05792 -0.00000 -0.00000 -0.00001 -0.00001 2.05791 R10 2.07340 0.00000 0.00000 0.00002 0.00002 2.07342 R11 2.29933 -0.00000 -0.00000 -0.00001 -0.00001 2.29932 R12 2.57555 0.00001 0.00000 0.00003 0.00003 2.57558 R13 2.72293 -0.00000 0.00000 -0.00002 -0.00002 2.72291 R14 2.86145 -0.00000 -0.00000 0.00000 0.00000 2.86146 R15 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06335 R16 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06330 R17 2.06471 0.00000 0.00000 -0.00000 0.00000 2.06471 R18 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R19 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R20 2.07366 -0.00000 0.00000 -0.00001 -0.00000 2.07366 R21 2.06249 0.00000 0.00000 -0.00000 -0.00000 2.06249 R22 2.05913 -0.00000 -0.00001 0.00000 -0.00000 2.05912 A1 2.07399 0.00000 0.00000 0.00000 0.00001 2.07400 A2 2.15343 -0.00000 -0.00000 0.00001 0.00000 2.15343 A3 2.05573 -0.00000 -0.00000 -0.00001 -0.00001 2.05572 A4 2.22898 -0.00000 -0.00004 0.00004 -0.00000 2.22897 A5 2.04675 0.00001 0.00001 0.00000 0.00001 2.04676 A6 2.00723 -0.00000 0.00003 -0.00004 -0.00001 2.00722 A7 2.10074 0.00002 0.00002 0.00002 0.00004 2.10078 A8 2.10062 0.00001 -0.00003 0.00001 -0.00002 2.10061 A9 2.04855 -0.00006 0.00000 -0.00001 -0.00001 2.04854 A10 1.92409 0.00000 -0.00000 0.00002 0.00001 1.92410 A11 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91220 A12 1.95296 0.00000 0.00001 0.00002 0.00004 1.95299 A13 1.89241 -0.00000 -0.00000 -0.00001 -0.00001 1.89239 A14 1.89024 -0.00000 -0.00000 -0.00004 -0.00004 1.89020 A15 1.89064 0.00000 -0.00000 0.00000 -0.00000 1.89064 A16 2.21118 0.00000 -0.00000 0.00003 0.00003 2.21121 A17 1.93705 0.00000 -0.00000 0.00000 -0.00000 1.93705 A18 2.13494 -0.00001 0.00000 -0.00003 -0.00003 2.13492 A19 2.02286 -0.00000 0.00000 -0.00002 -0.00002 2.02285 A20 1.87950 0.00000 0.00000 0.00001 0.00001 1.87950 A21 1.90098 0.00000 0.00000 0.00001 0.00001 1.90098 A22 1.90102 0.00000 -0.00000 0.00001 0.00001 1.90103 A23 1.95245 -0.00000 -0.00000 -0.00001 -0.00001 1.95244 A24 1.95261 -0.00000 0.00000 -0.00001 -0.00000 1.95261 A25 1.87640 0.00000 -0.00000 -0.00001 -0.00001 1.87639 A26 1.91604 0.00000 0.00000 -0.00000 -0.00000 1.91604 A27 1.93777 -0.00000 0.00000 -0.00000 -0.00000 1.93777 A28 1.93782 -0.00000 -0.00000 0.00000 -0.00000 1.93782 A29 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A30 1.88993 0.00000 -0.00000 0.00000 0.00000 1.88993 A31 1.89102 0.00000 -0.00000 0.00000 0.00000 1.89102 A32 1.95435 0.00000 0.00001 0.00000 0.00002 1.95436 A33 1.92231 0.00000 -0.00003 0.00002 -0.00000 1.92230 A34 1.90771 -0.00001 0.00000 -0.00003 -0.00003 1.90768 A35 1.89113 -0.00000 -0.00001 0.00001 -0.00000 1.89113 A36 1.89568 0.00000 0.00000 0.00001 0.00002 1.89570 A37 1.89143 0.00000 0.00002 -0.00001 0.00001 1.89144 D1 -3.09461 -0.00010 0.00009 0.00002 0.00010 -3.09451 D2 0.02240 0.00010 0.00003 0.00002 0.00004 0.02244 D3 0.05582 -0.00010 0.00010 -0.00006 0.00004 0.05586 D4 -3.11035 0.00010 0.00004 -0.00006 -0.00002 -3.11037 D5 0.00675 -0.00000 0.00001 -0.00009 -0.00008 0.00667 D6 -3.13148 -0.00000 0.00002 -0.00008 -0.00006 -3.13155 D7 3.14000 -0.00000 0.00000 -0.00002 -0.00002 3.13998 D8 0.00176 0.00000 0.00001 -0.00001 -0.00000 0.00176 D9 -2.93215 0.00035 0.00000 0.00000 0.00000 -2.93215 D10 -0.07198 0.00024 -0.00003 0.00009 0.00006 -0.07192 D11 0.23355 0.00016 0.00006 -0.00000 0.00006 0.23360 D12 3.09372 0.00005 0.00003 0.00009 0.00012 3.09384 D13 -2.43973 -0.00005 -0.00012 -0.00000 -0.00012 -2.43985 D14 -0.35849 -0.00005 -0.00013 -0.00000 -0.00013 -0.35862 D15 1.73870 -0.00005 -0.00012 0.00002 -0.00010 1.73860 D16 0.97511 0.00005 -0.00009 -0.00009 -0.00018 0.97493 D17 3.05635 0.00005 -0.00009 -0.00009 -0.00019 3.05616 D18 -1.12964 0.00005 -0.00009 -0.00007 -0.00016 -1.12981 D19 -1.24617 0.00005 -0.00006 -0.00006 -0.00012 -1.24630 D20 0.85942 0.00005 -0.00008 -0.00004 -0.00012 0.85930 D21 2.93560 0.00005 -0.00008 -0.00005 -0.00013 2.93547 D22 1.62219 -0.00005 -0.00009 0.00003 -0.00006 1.62213 D23 -2.55540 -0.00005 -0.00011 0.00006 -0.00005 -2.55546 D24 -0.47922 -0.00005 -0.00010 0.00004 -0.00006 -0.47928 D25 3.13819 -0.00000 -0.00000 0.00001 0.00001 3.13820 D26 -0.00022 0.00000 -0.00000 0.00003 0.00003 -0.00019 D27 3.13836 0.00000 -0.00001 -0.00005 -0.00006 3.13830 D28 -1.02419 -0.00000 -0.00001 -0.00005 -0.00006 -1.02425 D29 1.01751 -0.00000 -0.00001 -0.00005 -0.00006 1.01744 D30 3.14140 0.00000 -0.00000 0.00003 0.00002 3.14142 D31 -1.05268 0.00000 -0.00000 0.00003 0.00002 -1.05266 D32 1.05222 0.00000 -0.00000 0.00002 0.00002 1.05225 D33 1.05315 0.00000 -0.00000 0.00002 0.00002 1.05317 D34 -3.14092 -0.00000 -0.00000 0.00002 0.00002 -3.14091 D35 -1.03602 -0.00000 -0.00000 0.00002 0.00002 -1.03600 D36 -1.05340 0.00000 -0.00000 0.00004 0.00004 -1.05336 D37 1.03571 0.00000 -0.00000 0.00004 0.00004 1.03575 D38 3.14061 0.00000 -0.00000 0.00004 0.00004 3.14065 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-2.566808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4554 -DE/DX = 0.0 ! ! R3 R(1,18) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4528 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4507 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R9 R(4,6) 1.089 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0972 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2168 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3629 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4409 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5142 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0973 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0914 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8311 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.3825 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.7846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7109 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.2699 -DE/DX = 0.0 ! ! A6 A(3,2,23) 115.0058 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3635 -DE/DX = 0.0 ! ! A8 A(2,3,19) 120.3568 -DE/DX = 0.0 ! ! A9 A(4,3,19) 117.3732 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 110.242 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.5606 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.8961 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.427 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.3027 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3257 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6915 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.985 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.3232 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9016 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6872 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9179 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.9202 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.867 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8764 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5097 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7809 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0263 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0291 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2833 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2849 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3475 -DE/DX = 0.0 ! ! A32 A(3,19,20) 111.9759 -DE/DX = 0.0 ! ! A33 A(3,19,21) 110.14 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.3037 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3539 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.6147 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.3708 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.3082 -DE/DX = -0.0001 ! ! D2 D(8,1,2,23) 1.2834 -DE/DX = 0.0001 ! ! D3 D(18,1,2,3) 3.1985 -DE/DX = -0.0001 ! ! D4 D(18,1,2,23) -178.2098 -DE/DX = 0.0001 ! ! D5 D(2,1,8,9) 0.3869 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.4207 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.9086 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.101 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -168.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,19) -4.1243 -DE/DX = 0.0002 ! ! D11 D(23,2,3,4) 13.3813 -DE/DX = 0.0002 ! ! D12 D(23,2,3,19) 177.257 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -139.7862 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -20.5402 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 99.6203 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 55.8698 -DE/DX = 0.0 ! ! D17 D(19,3,4,6) 175.1158 -DE/DX = 0.0 ! ! D18 D(19,3,4,7) -64.7237 -DE/DX = 0.0 ! ! D19 D(2,3,19,20) -71.4005 -DE/DX = 0.0 ! ! D20 D(2,3,19,21) 49.2411 -DE/DX = 0.0 ! ! D21 D(2,3,19,22) 168.1976 -DE/DX = 0.0 ! ! D22 D(4,3,19,20) 92.9446 -DE/DX = 0.0 ! ! D23 D(4,3,19,21) -146.4138 -DE/DX = 0.0 ! ! D24 D(4,3,19,22) -27.4573 -DE/DX = 0.0 ! ! D25 D(1,8,10,11) 179.8051 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0123 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.8148 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.6818 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.2988 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9888 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3141 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.288 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3413 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9617 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3595 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3553 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3418 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04333819 RMS(Int)= 0.01589485 Iteration 2 RMS(Cart)= 0.00253574 RMS(Int)= 0.01586649 Iteration 3 RMS(Cart)= 0.00003065 RMS(Int)= 0.01586648 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.01586648 Iteration 1 RMS(Cart)= 0.02529003 RMS(Int)= 0.00881547 Iteration 2 RMS(Cart)= 0.01408050 RMS(Int)= 0.00983962 Iteration 3 RMS(Cart)= 0.00781643 RMS(Int)= 0.01113524 Iteration 4 RMS(Cart)= 0.00433241 RMS(Int)= 0.01200615 Iteration 5 RMS(Cart)= 0.00239914 RMS(Int)= 0.01252476 Iteration 6 RMS(Cart)= 0.00132786 RMS(Int)= 0.01282143 Iteration 7 RMS(Cart)= 0.00073472 RMS(Int)= 0.01298831 Iteration 8 RMS(Cart)= 0.00040647 RMS(Int)= 0.01308144 Iteration 9 RMS(Cart)= 0.00022484 RMS(Int)= 0.01313319 Iteration 10 RMS(Cart)= 0.00012437 RMS(Int)= 0.01316188 Iteration 11 RMS(Cart)= 0.00006879 RMS(Int)= 0.01317778 Iteration 12 RMS(Cart)= 0.00003805 RMS(Int)= 0.01318658 Iteration 13 RMS(Cart)= 0.00002105 RMS(Int)= 0.01319145 Iteration 14 RMS(Cart)= 0.00001164 RMS(Int)= 0.01319414 Iteration 15 RMS(Cart)= 0.00000644 RMS(Int)= 0.01319563 Iteration 16 RMS(Cart)= 0.00000356 RMS(Int)= 0.01319645 Iteration 17 RMS(Cart)= 0.00000197 RMS(Int)= 0.01319691 Iteration 18 RMS(Cart)= 0.00000109 RMS(Int)= 0.01319716 Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01319730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012783 -0.110268 0.012361 2 6 0 0.754281 0.611480 0.865305 3 7 0 1.363896 0.181214 1.994435 4 6 0 1.705843 1.110592 3.058540 5 1 0 2.673585 0.848098 3.493725 6 1 0 1.773222 2.119481 2.653920 7 1 0 0.955518 1.109507 3.859982 8 6 0 -0.590829 0.555121 -1.145771 9 8 0 -0.457228 1.724709 -1.454222 10 8 0 -1.339058 -0.312659 -1.884162 11 6 0 -1.966586 0.238883 -3.058139 12 6 0 -2.738444 -0.875355 -3.733629 13 1 0 -3.229918 -0.493070 -4.631453 14 1 0 -2.073687 -1.690186 -4.027666 15 1 0 -3.504954 -1.279737 -3.069348 16 1 0 -2.618961 1.061447 -2.757486 17 1 0 -1.195003 0.653048 -3.710585 18 1 0 -0.227724 -1.160007 0.149289 19 6 0 1.313544 -1.216006 2.381323 20 1 0 0.307342 -1.517944 2.699556 21 1 0 1.613798 -1.848994 1.543921 22 1 0 2.005348 -1.386413 3.206210 23 1 0 0.833544 1.677058 0.677202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355295 0.000000 3 N 2.430808 1.353400 0.000000 4 C 3.704509 2.442306 1.453613 0.000000 5 H 4.500549 3.263174 2.099498 1.093076 0.000000 6 H 3.890943 2.551754 2.087905 1.089089 1.769842 7 H 4.150861 3.042468 2.123385 1.097860 1.776016 8 C 1.455386 2.420109 3.717748 4.822808 5.680419 9 O 2.390719 2.843807 4.194294 5.041928 5.920525 10 O 2.323094 3.577104 4.753250 5.977238 6.809577 11 C 3.656121 4.789088 6.051771 7.187515 8.051662 12 C 4.695425 5.963221 7.124341 8.356388 9.192116 13 H 5.662287 6.878098 8.090746 9.277363 10.132552 14 H 4.802633 6.102151 7.182257 8.505500 9.249368 15 H 4.802066 6.099121 7.175093 8.391489 9.261531 16 H 3.979589 4.970498 6.262484 7.247930 8.193546 17 H 3.980028 4.973953 6.270394 7.378706 8.179615 18 H 1.080232 2.148297 2.781491 4.166299 4.861619 19 C 2.931516 2.439425 1.450670 2.454706 2.710660 20 H 3.050418 2.845817 2.121471 2.998979 3.439181 21 H 2.831008 2.693180 2.094554 3.325912 3.492734 22 H 3.987740 3.322135 2.082622 2.519235 2.349946 23 H 2.086341 1.084953 2.062505 2.598569 3.464929 6 7 8 9 10 6 H 0.000000 7 H 1.772927 0.000000 8 C 4.740634 5.268405 0.000000 9 O 4.691224 5.533090 1.216933 0.000000 10 O 6.016293 6.346875 1.363125 2.261270 0.000000 11 C 7.081697 7.560230 2.376945 2.656763 1.440906 12 C 8.374064 8.674557 3.654520 4.142460 2.386510 13 H 9.215937 9.601593 4.495940 4.764573 3.339986 14 H 8.599760 8.901087 3.942790 4.571331 2.651767 15 H 8.495270 8.580204 3.944487 4.574271 2.651605 16 H 7.049398 7.521308 2.639566 2.609885 2.070993 17 H 7.174100 7.883310 2.636833 2.604600 2.071029 18 H 4.586067 4.507771 2.179608 3.308399 2.467385 19 C 3.378031 2.778962 4.382228 5.147315 5.103597 20 H 3.921957 2.944524 4.459916 5.324775 5.017352 21 H 4.123870 3.814472 4.227835 5.103857 4.778225 22 H 3.556713 2.785531 5.426733 6.120702 6.184650 23 H 2.232969 3.235287 2.571149 2.492254 3.903813 11 12 13 14 15 11 C 0.000000 12 C 1.514456 0.000000 13 H 2.146411 1.092601 0.000000 14 H 2.161657 1.091929 1.770456 0.000000 15 H 2.161691 1.091939 1.770498 1.770697 0.000000 16 H 1.092061 2.172173 2.510288 3.079313 2.522575 17 H 1.092043 2.172270 2.510471 2.522573 3.079402 18 H 3.907445 4.632687 5.684493 4.597349 4.595018 19 C 6.516418 7.343520 8.387176 7.264525 7.275424 20 H 6.434923 7.146719 8.204039 7.138241 6.918857 21 H 6.193329 6.909595 7.964631 6.683214 6.914327 22 H 7.593413 8.421763 9.467578 8.310221 8.352091 23 H 4.884859 6.223289 7.028726 6.475037 6.449948 16 17 18 19 20 16 H 0.000000 17 H 1.761489 0.000000 18 H 4.370607 4.372805 0.000000 19 C 6.859938 6.848177 2.713047 0.000000 20 H 6.707891 6.932543 2.630261 1.097671 0.000000 21 H 6.699926 6.462152 2.410582 1.091819 1.775363 22 H 7.933594 7.889468 3.792445 1.089986 1.776858 23 H 4.908751 4.941282 3.074723 3.391792 3.817701 21 22 23 21 H 0.000000 22 H 1.769321 0.000000 23 H 3.713898 4.141722 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8824698 0.4818977 0.4354592 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9404856313 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.55D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.037606 -0.005033 -0.024266 Rot= 0.999965 0.004510 -0.000642 0.007073 Ang= 0.96 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) = -479.924276258 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003691556 -0.000867723 -0.001424499 2 6 -0.010286380 0.002267201 0.005774238 3 7 0.005209077 -0.002699197 0.003126670 4 6 0.001469471 0.002824556 -0.002581542 5 1 -0.000357384 0.000025301 -0.000065193 6 1 -0.000078833 0.000439429 0.000154765 7 1 -0.000193101 -0.000151091 -0.000743045 8 6 0.000824226 0.000126356 -0.001603908 9 8 -0.000223678 -0.000578148 0.000366960 10 8 0.000039930 0.000252189 0.000364290 11 6 -0.000247944 0.000064930 -0.000052203 12 6 0.000033955 -0.000024541 0.000071364 13 1 0.000006923 -0.000000484 0.000007667 14 1 -0.000067904 0.000099348 0.000046512 15 1 0.000094328 0.000050492 -0.000072643 16 1 0.000058664 -0.000091291 -0.000071947 17 1 -0.000061756 -0.000058885 0.000113905 18 1 0.000589156 -0.000205724 -0.000042106 19 6 -0.001900437 -0.001349036 -0.002549643 20 1 -0.000019578 -0.000249126 0.000379759 21 1 -0.000549585 0.000003821 -0.000105699 22 1 -0.000205914 0.000165897 -0.000385047 23 1 0.002175207 -0.000044273 -0.000708655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010286380 RMS 0.001884703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006679482 RMS 0.001118470 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00203 0.00251 0.00576 0.00666 Eigenvalues --- 0.00778 0.01742 0.02166 0.02517 0.02681 Eigenvalues --- 0.05429 0.05478 0.05680 0.05808 0.06947 Eigenvalues --- 0.07289 0.07405 0.07581 0.07695 0.10925 Eigenvalues --- 0.11802 0.13162 0.13630 0.13926 0.15063 Eigenvalues --- 0.16000 0.16038 0.16236 0.16315 0.17035 Eigenvalues --- 0.17998 0.18649 0.18885 0.21168 0.22002 Eigenvalues --- 0.22334 0.22927 0.25626 0.26956 0.28343 Eigenvalues --- 0.30237 0.32482 0.32828 0.33708 0.34274 Eigenvalues --- 0.34512 0.34531 0.34564 0.34618 0.34670 Eigenvalues --- 0.34801 0.34958 0.35200 0.35391 0.36011 Eigenvalues --- 0.36327 0.37225 0.38716 0.47360 0.50457 Eigenvalues --- 0.59083 0.896811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38128516D-03 EMin= 1.49251659D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04763019 RMS(Int)= 0.00223230 Iteration 2 RMS(Cart)= 0.00264510 RMS(Int)= 0.00063683 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00063682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063682 Iteration 1 RMS(Cart)= 0.00024010 RMS(Int)= 0.00008305 Iteration 2 RMS(Cart)= 0.00013202 RMS(Int)= 0.00009276 Iteration 3 RMS(Cart)= 0.00007259 RMS(Int)= 0.00010487 Iteration 4 RMS(Cart)= 0.00003991 RMS(Int)= 0.00011293 Iteration 5 RMS(Cart)= 0.00002194 RMS(Int)= 0.00011769 Iteration 6 RMS(Cart)= 0.00001206 RMS(Int)= 0.00012040 Iteration 7 RMS(Cart)= 0.00000663 RMS(Int)= 0.00012191 Iteration 8 RMS(Cart)= 0.00000365 RMS(Int)= 0.00012275 Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00012321 Iteration 10 RMS(Cart)= 0.00000110 RMS(Int)= 0.00012347 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56114 -0.00058 0.00000 -0.00324 -0.00324 2.55790 R2 2.75028 0.00041 0.00000 0.00286 0.00286 2.75314 R3 2.04134 0.00008 0.00000 -0.00008 -0.00008 2.04126 R4 2.55756 -0.00048 0.00000 0.00658 0.00658 2.56413 R5 2.05026 0.00024 0.00000 0.00060 0.00060 2.05086 R6 2.74693 -0.00016 0.00000 0.00060 0.00060 2.74753 R7 2.74137 0.00076 0.00000 -0.00195 -0.00195 2.73942 R8 2.06561 -0.00035 0.00000 -0.00329 -0.00329 2.06232 R9 2.05808 0.00034 0.00000 0.00089 0.00089 2.05897 R10 2.07466 -0.00041 0.00000 0.00067 0.00067 2.07532 R11 2.29967 -0.00067 0.00000 -0.00082 -0.00082 2.29885 R12 2.57593 -0.00033 0.00000 -0.00315 -0.00315 2.57278 R13 2.72292 0.00006 0.00000 0.00187 0.00187 2.72479 R14 2.86191 -0.00015 0.00000 -0.00084 -0.00084 2.86107 R15 2.06370 -0.00012 0.00000 -0.00057 -0.00057 2.06313 R16 2.06366 -0.00013 0.00000 -0.00069 -0.00069 2.06297 R17 2.06472 -0.00001 0.00000 -0.00005 -0.00005 2.06467 R18 2.06345 -0.00013 0.00000 -0.00042 -0.00042 2.06303 R19 2.06347 -0.00013 0.00000 -0.00040 -0.00040 2.06307 R20 2.07430 0.00020 0.00000 0.00152 0.00152 2.07582 R21 2.06324 -0.00007 0.00000 -0.00224 -0.00224 2.06100 R22 2.05977 -0.00045 0.00000 0.00075 0.00075 2.06053 A1 2.07387 0.00044 0.00000 0.00230 0.00229 2.07616 A2 2.15358 -0.00052 0.00000 -0.00140 -0.00141 2.15217 A3 2.05570 0.00008 0.00000 -0.00083 -0.00084 2.05486 A4 2.22772 -0.00072 0.00000 0.00494 0.00366 2.23138 A5 2.04347 0.00124 0.00000 0.00721 0.00593 2.04940 A6 2.00863 -0.00024 0.00000 -0.00495 -0.00623 2.00239 A7 2.10998 -0.00300 0.00000 -0.03347 -0.03591 2.07407 A8 2.10955 -0.00365 0.00000 -0.02086 -0.02365 2.08590 A9 2.01389 0.00668 0.00000 0.01314 0.00935 2.02324 A10 1.92429 0.00019 0.00000 -0.00543 -0.00543 1.91886 A11 1.91225 0.00054 0.00000 -0.00037 -0.00037 1.91188 A12 1.95302 -0.00102 0.00000 0.00031 0.00031 1.95333 A13 1.89188 -0.00003 0.00000 0.00297 0.00297 1.89485 A14 1.89042 0.00036 0.00000 0.00285 0.00284 1.89326 A15 1.89063 -0.00003 0.00000 -0.00010 -0.00010 1.89053 A16 2.21117 -0.00010 0.00000 -0.00194 -0.00194 2.20923 A17 1.93694 0.00001 0.00000 -0.00014 -0.00014 1.93680 A18 2.13507 0.00009 0.00000 0.00206 0.00206 2.13713 A19 2.02274 0.00003 0.00000 0.00056 0.00056 2.02330 A20 1.87941 0.00003 0.00000 -0.00035 -0.00035 1.87906 A21 1.90093 0.00003 0.00000 -0.00104 -0.00104 1.89989 A22 1.90100 -0.00006 0.00000 -0.00086 -0.00086 1.90014 A23 1.95250 -0.00003 0.00000 0.00075 0.00075 1.95325 A24 1.95266 0.00002 0.00000 0.00080 0.00080 1.95346 A25 1.87643 0.00000 0.00000 0.00062 0.00061 1.87704 A26 1.91596 0.00000 0.00000 -0.00019 -0.00019 1.91577 A27 1.93784 -0.00002 0.00000 -0.00010 -0.00010 1.93774 A28 1.93788 -0.00001 0.00000 0.00020 0.00020 1.93808 A29 1.88984 0.00001 0.00000 0.00001 0.00001 1.88985 A30 1.88990 0.00001 0.00000 -0.00004 -0.00004 1.88986 A31 1.89106 0.00001 0.00000 0.00012 0.00012 1.89118 A32 1.95419 0.00039 0.00000 0.00236 0.00236 1.95655 A33 1.92229 0.00000 0.00000 -0.00243 -0.00244 1.91985 A34 1.90750 -0.00021 0.00000 -0.00166 -0.00166 1.90585 A35 1.89122 -0.00024 0.00000 0.00090 0.00090 1.89213 A36 1.89589 -0.00016 0.00000 0.00055 0.00055 1.89644 A37 1.89153 0.00022 0.00000 0.00029 0.00028 1.89181 D1 3.12985 0.00230 0.00000 0.06288 0.06271 -3.09062 D2 0.08127 -0.00158 0.00000 -0.03620 -0.03603 0.04524 D3 -0.00296 0.00181 0.00000 0.05366 0.05350 0.05054 D4 -3.05154 -0.00207 0.00000 -0.04541 -0.04524 -3.09679 D5 0.00667 -0.00039 0.00000 0.00335 0.00335 0.01002 D6 -3.13155 0.00020 0.00000 0.00834 0.00833 -3.12321 D7 3.13998 0.00007 0.00000 0.01204 0.01204 -3.13116 D8 0.00176 0.00066 0.00000 0.01703 0.01703 0.01879 D9 -2.72272 -0.00442 0.00000 0.00000 -0.00000 -2.72272 D10 0.06984 -0.00302 0.00000 -0.13715 -0.13503 -0.06519 D11 0.32744 -0.00054 0.00000 0.09793 0.09704 0.42448 D12 3.12000 0.00085 0.00000 -0.03922 -0.03799 3.08201 D13 -2.46863 -0.00052 0.00000 -0.13923 -0.13937 -2.60800 D14 -0.38787 -0.00010 0.00000 -0.13914 -0.13928 -0.52715 D15 1.70940 -0.00043 0.00000 -0.13933 -0.13946 1.56993 D16 1.00390 0.00000 0.00000 -0.00334 -0.00320 1.00070 D17 3.08465 0.00042 0.00000 -0.00324 -0.00311 3.08154 D18 -1.10127 0.00009 0.00000 -0.00343 -0.00329 -1.10456 D19 -1.21739 -0.00012 0.00000 -0.01299 -0.01241 -1.22981 D20 0.88820 -0.00016 0.00000 -0.01194 -0.01137 0.87682 D21 2.96437 -0.00002 0.00000 -0.01408 -0.01350 2.95086 D22 1.59335 -0.00051 0.00000 -0.15144 -0.15202 1.44134 D23 -2.58424 -0.00055 0.00000 -0.15040 -0.15098 -2.73522 D24 -0.50807 -0.00041 0.00000 -0.15253 -0.15311 -0.66118 D25 3.13820 -0.00043 0.00000 -0.00699 -0.00700 3.13120 D26 -0.00019 0.00013 0.00000 -0.00225 -0.00225 -0.00244 D27 3.13830 -0.00001 0.00000 -0.00003 -0.00003 3.13828 D28 -1.02425 -0.00000 0.00000 0.00006 0.00006 -1.02420 D29 1.01745 -0.00001 0.00000 -0.00027 -0.00027 1.01717 D30 3.14142 0.00003 0.00000 -0.00044 -0.00044 3.14098 D31 -1.05274 0.00003 0.00000 -0.00061 -0.00061 -1.05335 D32 1.05230 0.00002 0.00000 -0.00040 -0.00040 1.05191 D33 1.05325 -0.00001 0.00000 0.00063 0.00063 1.05388 D34 -3.14091 -0.00001 0.00000 0.00045 0.00045 -3.14045 D35 -1.03587 -0.00002 0.00000 0.00067 0.00067 -1.03520 D36 -1.05342 -0.00001 0.00000 -0.00125 -0.00125 -1.05467 D37 1.03561 -0.00001 0.00000 -0.00143 -0.00143 1.03418 D38 3.14065 -0.00001 0.00000 -0.00121 -0.00121 3.13944 Item Value Threshold Converged? Maximum Force 0.005900 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.226355 0.001800 NO RMS Displacement 0.047321 0.001200 NO Predicted change in Energy=-8.039746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004651 -0.108569 0.018260 2 6 0 0.743212 0.616104 0.882975 3 7 0 1.413755 0.174143 1.976670 4 6 0 1.708000 1.114168 3.046101 5 1 0 2.636321 0.831345 3.545339 6 1 0 1.828601 2.113796 2.629756 7 1 0 0.905817 1.146813 3.795441 8 6 0 -0.591923 0.557947 -1.136479 9 8 0 -0.477184 1.732533 -1.431520 10 8 0 -1.326580 -0.313781 -1.880751 11 6 0 -1.969288 0.239079 -3.047085 12 6 0 -2.723139 -0.881801 -3.730878 13 1 0 -3.225584 -0.499081 -4.622392 14 1 0 -2.044726 -1.680662 -4.036500 15 1 0 -3.478946 -1.307418 -3.067949 16 1 0 -2.634727 1.046030 -2.734094 17 1 0 -1.207661 0.673984 -3.697114 18 1 0 -0.192172 -1.165627 0.137731 19 6 0 1.302675 -1.217092 2.368552 20 1 0 0.307412 -1.455957 2.767360 21 1 0 1.494016 -1.862700 1.510612 22 1 0 2.046991 -1.434145 3.135245 23 1 0 0.834528 1.680890 0.694027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 N 2.434578 1.356881 0.000000 4 C 3.687286 2.420329 1.453929 0.000000 5 H 4.505381 3.273892 2.094589 1.091333 0.000000 6 H 3.888396 2.544089 2.088270 1.089561 1.770702 7 H 4.083140 2.964886 2.124151 1.098215 1.776715 8 C 1.456899 2.421604 3.723137 4.805518 5.693481 9 O 2.390566 2.844761 4.197617 5.020606 5.939291 10 O 2.322897 3.575879 4.756806 5.959999 6.816036 11 C 3.657458 4.790113 6.057005 7.170435 8.063651 12 C 4.695114 5.962126 7.127763 8.339443 9.197935 13 H 5.662381 6.877794 8.094709 9.260054 10.141193 14 H 4.803589 6.103194 7.180502 8.488655 9.257789 15 H 4.799235 6.093962 7.182043 8.375566 9.257775 16 H 3.978172 4.967746 6.272295 7.230116 8.201300 17 H 3.982918 4.978602 6.270047 7.359741 8.200859 18 H 1.080189 2.145903 2.784902 4.155326 4.857990 19 C 2.908917 2.424984 1.449637 2.461328 2.712847 20 H 3.077399 2.834478 2.122831 2.940219 3.355715 21 H 2.747743 2.664978 2.091025 3.356376 3.564107 22 H 3.960048 3.313017 2.080836 2.572307 2.376538 23 H 2.088791 1.085269 2.061786 2.572232 3.478241 6 7 8 9 10 6 H 0.000000 7 H 1.773530 0.000000 8 C 4.739634 5.187854 0.000000 9 O 4.685719 5.438463 1.216497 0.000000 10 O 6.016059 6.271849 1.361459 2.260682 0.000000 11 C 7.082728 7.477324 2.376809 2.658351 1.441895 12 C 8.375535 8.598260 3.653198 4.143199 2.386627 13 H 9.217676 9.520366 4.495004 4.766075 3.340232 14 H 8.592993 8.834004 3.941082 4.570887 2.651670 15 H 8.505211 8.506206 3.942723 4.574908 2.651308 16 H 7.059200 7.428354 2.638872 2.612083 2.070877 17 H 7.163884 7.799279 2.636181 2.605195 2.070990 18 H 4.587845 4.464505 2.180394 3.308037 2.467142 19 C 3.382254 2.789545 4.361824 5.129204 5.077945 20 H 3.882794 2.861722 4.483812 5.330351 5.057611 21 H 4.144509 3.824081 4.149430 5.046530 4.675067 22 H 3.590418 2.898186 5.401845 6.103659 6.147879 23 H 2.218700 3.147871 2.578084 2.498241 3.908783 11 12 13 14 15 11 C 0.000000 12 C 1.514013 0.000000 13 H 2.145869 1.092576 0.000000 14 H 2.161027 1.091709 1.770262 0.000000 15 H 2.161286 1.091728 1.770281 1.770421 0.000000 16 H 1.091762 2.172079 2.510408 3.078834 2.522476 17 H 1.091676 2.172160 2.510823 2.521947 3.079049 18 H 3.908246 4.631682 5.683717 4.595805 4.593406 19 C 6.492711 7.315917 8.360261 7.241870 7.240691 20 H 6.470261 7.193120 8.246581 7.202469 6.957687 21 H 6.097913 6.798512 7.857978 6.582270 6.782471 22 H 7.559853 8.378715 9.426310 8.260560 8.308530 23 H 4.892456 6.229299 7.035702 6.478273 6.456665 16 17 18 19 20 16 H 0.000000 17 H 1.761347 0.000000 18 H 4.370913 4.372805 0.000000 19 C 6.830948 6.831564 2.685848 0.000000 20 H 6.721764 6.972913 2.692364 1.098478 0.000000 21 H 6.597330 6.391732 2.283406 1.090634 1.775637 22 H 7.906889 7.856087 3.751139 1.090384 1.778188 23 H 4.918414 4.946364 3.076725 3.379571 3.796890 21 22 23 21 H 0.000000 22 H 1.768863 0.000000 23 H 3.695777 4.139210 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8737899 0.4840751 0.4370339 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.4203778422 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.47D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.008343 0.000994 0.002789 Rot= 0.999995 -0.001630 -0.000819 -0.002459 Ang= -0.35 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 Symmetry not 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) = -479.924956824 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677555 -0.000359842 -0.000440188 2 6 -0.002315839 0.001203025 -0.000270776 3 7 -0.001133794 -0.000626623 0.000973777 4 6 0.001244975 0.001100518 -0.000363273 5 1 0.000222466 0.000063192 0.000334272 6 1 0.000176484 -0.000027475 0.000164624 7 1 0.000119482 -0.000042705 -0.000160550 8 6 0.000029328 0.000822427 -0.000040848 9 8 -0.000109843 -0.000502818 -0.000037003 10 8 -0.000178280 -0.000063119 -0.000274450 11 6 0.000111094 -0.000128449 0.000268595 12 6 -0.000022977 0.000013341 -0.000062409 13 1 -0.000000116 -0.000005035 -0.000006277 14 1 0.000000562 -0.000004914 -0.000001087 15 1 0.000008572 0.000013992 0.000007660 16 1 -0.000029529 0.000025297 -0.000027723 17 1 0.000020211 0.000025922 -0.000047497 18 1 -0.000008752 0.000078937 -0.000072564 19 6 0.000325970 -0.001438132 0.000232476 20 1 0.000080237 -0.000057512 0.000085922 21 1 0.000025571 0.000051964 0.000086691 22 1 -0.000214180 -0.000067670 -0.000145014 23 1 -0.000029198 -0.000074321 -0.000204358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315839 RMS 0.000529729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732535 RMS 0.000372292 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 18 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.81D-04 DEPred=-8.04D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0010D+00 1.2374D+00 Trust test= 8.47D-01 RLast= 4.12D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00210 0.00251 0.00576 0.00754 Eigenvalues --- 0.00844 0.01743 0.02167 0.02402 0.02677 Eigenvalues --- 0.05424 0.05479 0.05679 0.05809 0.06950 Eigenvalues --- 0.07287 0.07412 0.07594 0.07712 0.10931 Eigenvalues --- 0.11817 0.13134 0.13629 0.13932 0.15041 Eigenvalues --- 0.16000 0.16038 0.16215 0.16274 0.16969 Eigenvalues --- 0.17892 0.18432 0.18710 0.20827 0.21602 Eigenvalues --- 0.22086 0.22863 0.25310 0.26900 0.28342 Eigenvalues --- 0.30239 0.32403 0.32836 0.33631 0.34266 Eigenvalues --- 0.34512 0.34532 0.34565 0.34620 0.34665 Eigenvalues --- 0.34800 0.34961 0.35201 0.35398 0.35983 Eigenvalues --- 0.36325 0.37234 0.38415 0.47530 0.50675 Eigenvalues --- 0.59223 0.896471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47476220D-05 EMin= 1.60496470D-03 Quartic linear search produced a step of -0.02850. Iteration 1 RMS(Cart)= 0.01181974 RMS(Int)= 0.00011451 Iteration 2 RMS(Cart)= 0.00012175 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001482 Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000349 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 -0.00031 0.00009 -0.00116 -0.00107 2.55683 R2 2.75314 0.00033 -0.00008 0.00132 0.00124 2.75438 R3 2.04126 -0.00008 0.00000 -0.00016 -0.00015 2.04111 R4 2.56413 0.00173 -0.00019 0.00428 0.00409 2.56823 R5 2.05086 -0.00004 -0.00002 -0.00013 -0.00014 2.05072 R6 2.74753 0.00105 -0.00002 0.00282 0.00280 2.75033 R7 2.73942 0.00150 0.00006 0.00443 0.00449 2.74390 R8 2.06232 0.00033 0.00009 0.00055 0.00064 2.06296 R9 2.05897 -0.00007 -0.00003 -0.00018 -0.00020 2.05877 R10 2.07532 -0.00020 -0.00002 -0.00038 -0.00040 2.07493 R11 2.29885 -0.00049 0.00002 -0.00088 -0.00086 2.29799 R12 2.57278 0.00021 0.00009 0.00064 0.00073 2.57352 R13 2.72479 -0.00017 -0.00005 -0.00050 -0.00055 2.72424 R14 2.86107 0.00002 0.00002 0.00008 0.00010 2.86117 R15 2.06313 0.00003 0.00002 0.00012 0.00014 2.06327 R16 2.06297 0.00005 0.00002 0.00011 0.00013 2.06310 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R18 2.06303 0.00000 0.00001 0.00001 0.00002 2.06306 R19 2.06307 -0.00001 0.00001 -0.00004 -0.00003 2.06304 R20 2.07582 -0.00003 -0.00004 -0.00016 -0.00020 2.07562 R21 2.06100 -0.00009 0.00006 -0.00051 -0.00045 2.06055 R22 2.06053 -0.00023 -0.00002 -0.00086 -0.00088 2.05965 A1 2.07616 0.00006 -0.00007 0.00023 0.00016 2.07633 A2 2.15217 0.00004 0.00004 0.00082 0.00086 2.15303 A3 2.05486 -0.00010 0.00002 -0.00105 -0.00103 2.05383 A4 2.23138 -0.00012 -0.00010 -0.00012 -0.00019 2.23120 A5 2.04940 -0.00014 -0.00017 -0.00044 -0.00058 2.04882 A6 2.00239 0.00025 0.00018 0.00054 0.00076 2.00315 A7 2.07407 -0.00019 0.00102 -0.00025 0.00081 2.07489 A8 2.08590 -0.00009 0.00067 0.00076 0.00148 2.08738 A9 2.02324 0.00054 -0.00027 0.00392 0.00373 2.02697 A10 1.91886 0.00030 0.00015 -0.00006 0.00010 1.91895 A11 1.91188 0.00023 0.00001 0.00093 0.00094 1.91282 A12 1.95333 -0.00018 -0.00001 0.00015 0.00014 1.95347 A13 1.89485 -0.00023 -0.00008 -0.00119 -0.00127 1.89358 A14 1.89326 -0.00012 -0.00008 -0.00048 -0.00056 1.89270 A15 1.89053 -0.00001 0.00000 0.00060 0.00060 1.89113 A16 2.20923 0.00021 0.00006 0.00093 0.00098 2.21021 A17 1.93680 -0.00004 0.00000 -0.00067 -0.00067 1.93613 A18 2.13713 -0.00017 -0.00006 -0.00025 -0.00030 2.13682 A19 2.02330 -0.00008 -0.00002 -0.00030 -0.00032 2.02298 A20 1.87906 0.00007 0.00001 0.00044 0.00045 1.87951 A21 1.89989 0.00001 0.00003 0.00050 0.00053 1.90042 A22 1.90014 -0.00001 0.00002 -0.00005 -0.00003 1.90011 A23 1.95325 -0.00003 -0.00002 -0.00027 -0.00030 1.95295 A24 1.95346 -0.00003 -0.00002 -0.00037 -0.00039 1.95306 A25 1.87704 0.00001 -0.00002 -0.00022 -0.00023 1.87681 A26 1.91577 0.00001 0.00001 0.00007 0.00008 1.91585 A27 1.93774 0.00001 0.00000 0.00010 0.00010 1.93784 A28 1.93808 -0.00003 -0.00001 -0.00023 -0.00023 1.93785 A29 1.88985 -0.00001 -0.00000 0.00001 0.00001 1.88986 A30 1.88986 0.00001 0.00000 0.00003 0.00004 1.88989 A31 1.89118 0.00001 -0.00000 0.00002 0.00002 1.89119 A32 1.95655 0.00011 -0.00007 0.00090 0.00083 1.95739 A33 1.91985 -0.00003 0.00007 -0.00089 -0.00082 1.91903 A34 1.90585 0.00014 0.00005 -0.00001 0.00004 1.90589 A35 1.89213 -0.00000 -0.00003 0.00096 0.00093 1.89306 A36 1.89644 -0.00015 -0.00002 -0.00136 -0.00137 1.89506 A37 1.89181 -0.00007 -0.00001 0.00038 0.00037 1.89218 D1 -3.09062 0.00043 -0.00179 0.00351 0.00173 -3.08889 D2 0.04524 -0.00045 0.00103 -0.00054 0.00048 0.04572 D3 0.05054 0.00042 -0.00152 0.00510 0.00358 0.05412 D4 -3.09679 -0.00046 0.00129 0.00104 0.00233 -3.09446 D5 0.01002 0.00003 -0.00010 0.00205 0.00195 0.01197 D6 -3.12321 -0.00005 -0.00024 0.00095 0.00071 -3.12251 D7 -3.13116 0.00004 -0.00034 0.00055 0.00020 -3.13096 D8 0.01879 -0.00004 -0.00049 -0.00055 -0.00104 0.01775 D9 -2.72272 -0.00159 0.00000 0.00000 0.00000 -2.72271 D10 -0.06519 -0.00085 0.00385 0.01110 0.01488 -0.05031 D11 0.42448 -0.00074 -0.00277 0.00396 0.00123 0.42571 D12 3.08201 0.00000 0.00108 0.01506 0.01611 3.09811 D13 -2.60800 0.00017 0.00397 -0.02711 -0.02313 -2.63113 D14 -0.52715 0.00021 0.00397 -0.02803 -0.02406 -0.55121 D15 1.56993 0.00023 0.00397 -0.02656 -0.02258 1.54735 D16 1.00070 -0.00038 0.00009 -0.03702 -0.03693 0.96377 D17 3.08154 -0.00034 0.00009 -0.03793 -0.03785 3.04369 D18 -1.10456 -0.00032 0.00009 -0.03646 -0.03638 -1.14093 D19 -1.22981 -0.00029 0.00035 -0.01851 -0.01818 -1.24799 D20 0.87682 -0.00025 0.00032 -0.01731 -0.01701 0.85982 D21 2.95086 -0.00027 0.00038 -0.01738 -0.01702 2.93385 D22 1.44134 0.00023 0.00433 -0.00882 -0.00446 1.43688 D23 -2.73522 0.00028 0.00430 -0.00761 -0.00329 -2.73850 D24 -0.66118 0.00026 0.00436 -0.00769 -0.00330 -0.66448 D25 3.13120 0.00007 0.00020 0.00163 0.00183 3.13303 D26 -0.00244 -0.00001 0.00006 0.00058 0.00064 -0.00180 D27 3.13828 -0.00001 0.00000 -0.00263 -0.00263 3.13565 D28 -1.02420 -0.00001 -0.00000 -0.00240 -0.00240 -1.02660 D29 1.01717 -0.00000 0.00001 -0.00241 -0.00240 1.01477 D30 3.14098 0.00001 0.00001 0.00030 0.00031 3.14129 D31 -1.05335 0.00001 0.00002 0.00042 0.00043 -1.05291 D32 1.05191 0.00001 0.00001 0.00035 0.00036 1.05227 D33 1.05388 -0.00002 -0.00002 -0.00044 -0.00046 1.05342 D34 -3.14045 -0.00002 -0.00001 -0.00032 -0.00033 -3.14079 D35 -1.03520 -0.00002 -0.00002 -0.00039 -0.00041 -1.03560 D36 -1.05467 0.00001 0.00004 0.00029 0.00033 -1.05434 D37 1.03418 0.00002 0.00004 0.00042 0.00046 1.03464 D38 3.13944 0.00002 0.00003 0.00035 0.00038 3.13982 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.045559 0.001800 NO RMS Displacement 0.011816 0.001200 NO Predicted change in Energy=-2.271853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010378 -0.105903 0.020868 2 6 0 0.738332 0.618255 0.884395 3 7 0 1.408611 0.175641 1.980674 4 6 0 1.705277 1.116567 3.050657 5 1 0 2.620541 0.818485 3.565621 6 1 0 1.852710 2.111464 2.631904 7 1 0 0.893145 1.168573 3.787781 8 6 0 -0.594485 0.559699 -1.136828 9 8 0 -0.475017 1.732137 -1.436626 10 8 0 -1.331597 -0.312440 -1.878896 11 6 0 -1.969427 0.238287 -3.048552 12 6 0 -2.724000 -0.882523 -3.731784 13 1 0 -3.222502 -0.501018 -4.626036 14 1 0 -2.046788 -1.684136 -4.032878 15 1 0 -3.483086 -1.304102 -3.070048 16 1 0 -2.633994 1.047957 -2.740511 17 1 0 -1.204781 0.669355 -3.697710 18 1 0 -0.203194 -1.161646 0.142780 19 6 0 1.310432 -1.220880 2.365936 20 1 0 0.322046 -1.468897 2.775809 21 1 0 1.495967 -1.859237 1.501620 22 1 0 2.064484 -1.437871 3.122402 23 1 0 0.832450 1.682234 0.692728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353016 0.000000 3 N 2.435906 1.359047 0.000000 4 C 3.690194 2.424043 1.455409 0.000000 5 H 4.510156 3.282038 2.096207 1.091674 0.000000 6 H 3.899401 2.554466 2.090153 1.089454 1.770081 7 H 4.078024 2.959132 2.125383 1.098005 1.776462 8 C 1.457555 2.421812 3.725415 4.809785 5.702315 9 O 2.391353 2.846066 4.201033 5.026760 5.953127 10 O 2.323226 3.575833 4.758492 5.963653 6.822108 11 C 3.657551 4.790033 6.058727 7.174620 8.071662 12 C 4.695665 5.962314 7.129541 8.343641 9.203786 13 H 5.662823 6.877923 8.096523 9.264512 10.148177 14 H 4.803190 6.102252 7.180624 8.491077 9.261980 15 H 4.800952 6.095363 7.185272 8.381037 9.262384 16 H 3.979946 4.969626 6.276399 7.236823 8.211584 17 H 3.981889 4.977348 6.270376 7.362669 8.210440 18 H 1.080108 2.145813 2.786415 4.157916 4.859038 19 C 2.913256 2.429955 1.452011 2.467470 2.704560 20 H 3.091595 2.847269 2.125410 2.945080 3.337515 21 H 2.745156 2.663258 2.092332 3.361360 3.563000 22 H 3.962159 3.315872 2.082578 2.580568 2.365753 23 H 2.087867 1.085193 2.064119 2.577136 3.492398 6 7 8 9 10 6 H 0.000000 7 H 1.773657 0.000000 8 C 4.753954 5.180303 0.000000 9 O 4.702674 5.429908 1.216043 0.000000 10 O 6.030128 6.265309 1.361846 2.260448 0.000000 11 C 7.098247 7.469618 2.376649 2.657659 1.441604 12 C 8.390873 8.592705 3.653578 4.142719 2.386833 13 H 9.233663 9.514115 4.495127 4.765290 3.340338 14 H 8.604184 8.828582 3.940950 4.569673 2.651921 15 H 8.523443 8.502666 3.943997 4.575510 2.651630 16 H 7.079859 7.421176 2.640037 2.613312 2.071063 17 H 7.175789 7.789935 2.634882 2.602799 2.070770 18 H 4.597362 4.462949 2.180260 3.307928 2.466094 19 C 3.386639 2.811629 4.366753 5.134941 5.081750 20 H 3.896489 2.882098 4.501551 5.350377 5.073283 21 H 4.143824 3.841557 4.145197 5.041432 4.670716 22 H 3.589320 2.933993 5.403836 6.105960 6.149223 23 H 2.232839 3.137974 2.577499 2.499222 3.908334 11 12 13 14 15 11 C 0.000000 12 C 1.514068 0.000000 13 H 2.145978 1.092583 0.000000 14 H 2.161155 1.091722 1.770285 0.000000 15 H 2.161155 1.091712 1.770295 1.770429 0.000000 16 H 1.091836 2.171975 2.510153 3.078857 2.522248 17 H 1.091746 2.171983 2.510529 2.521950 3.078825 18 H 3.906915 4.630833 5.682803 4.594339 4.593500 19 C 6.496409 7.319379 8.363812 7.240880 7.248080 20 H 6.487565 7.209090 8.263649 7.212206 6.977122 21 H 6.092014 6.793424 7.852189 6.573617 6.782278 22 H 7.560596 8.379609 9.426993 8.255982 8.315039 23 H 4.892103 6.229175 7.035515 6.477176 6.457596 16 17 18 19 20 16 H 0.000000 17 H 1.761312 0.000000 18 H 4.370870 4.370938 0.000000 19 C 6.839732 6.831331 2.690167 0.000000 20 H 6.745555 6.986399 2.702429 1.098370 0.000000 21 H 6.595759 6.381289 2.284782 1.090397 1.775955 22 H 7.913836 7.851269 3.754572 1.089918 1.776846 23 H 4.919927 4.944915 3.076143 3.384695 3.811740 21 22 23 21 H 0.000000 22 H 1.768529 0.000000 23 H 3.692774 4.142013 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8664134 0.4836046 0.4365903 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1705966154 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.52D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002331 0.000904 0.000465 Rot= 1.000000 -0.000008 0.000058 -0.000113 Ang= -0.01 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 Symmetry not 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) = -479.924973709 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001264320 -0.000370757 -0.000961402 2 6 -0.001270095 0.000648307 0.001610523 3 7 -0.001108780 -0.000803101 0.000126885 4 6 0.001047140 0.000172661 -0.000793620 5 1 0.000015366 0.000015132 0.000007869 6 1 0.000007903 0.000058534 -0.000046405 7 1 0.000081602 -0.000040010 -0.000031743 8 6 0.000072612 0.000037595 0.000055548 9 8 -0.000023745 -0.000022489 0.000012474 10 8 -0.000110681 -0.000004701 -0.000090749 11 6 0.000082761 -0.000043081 0.000050005 12 6 -0.000017731 0.000000430 0.000000329 13 1 0.000005457 0.000001827 0.000005672 14 1 0.000000870 0.000004961 0.000004221 15 1 -0.000010106 -0.000010689 -0.000000229 16 1 -0.000001368 -0.000007417 0.000004355 17 1 -0.000001475 0.000024400 -0.000020214 18 1 0.000062658 0.000001124 -0.000023585 19 6 -0.000188270 0.000243021 0.000057629 20 1 -0.000002786 -0.000047582 -0.000038247 21 1 0.000006460 0.000072210 -0.000030370 22 1 0.000067548 0.000010703 0.000049464 23 1 0.000020342 0.000058919 0.000051589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610523 RMS 0.000401444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558978 RMS 0.000247755 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 18 out of 31 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 1 2 3 DE= -1.69D-05 DEPred=-2.27D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0010D+00 2.5646D-01 Trust test= 7.43D-01 RLast= 8.55D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00221 0.00251 0.00576 0.00766 Eigenvalues --- 0.00898 0.01743 0.02167 0.02420 0.02687 Eigenvalues --- 0.05423 0.05484 0.05680 0.05809 0.06963 Eigenvalues --- 0.07287 0.07411 0.07597 0.07717 0.10931 Eigenvalues --- 0.11836 0.13141 0.13630 0.13931 0.15052 Eigenvalues --- 0.15998 0.16037 0.16122 0.16257 0.16932 Eigenvalues --- 0.18009 0.18400 0.18664 0.20876 0.21569 Eigenvalues --- 0.22090 0.22908 0.25292 0.26929 0.28342 Eigenvalues --- 0.30291 0.32508 0.32962 0.33553 0.34395 Eigenvalues --- 0.34509 0.34533 0.34564 0.34621 0.34674 Eigenvalues --- 0.34799 0.35018 0.35187 0.35455 0.36003 Eigenvalues --- 0.36320 0.37658 0.38114 0.48208 0.51932 Eigenvalues --- 0.59676 0.895331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.62465229D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75042 0.24958 Iteration 1 RMS(Cart)= 0.00383758 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55683 0.00009 0.00027 -0.00004 0.00022 2.55705 R2 2.75438 -0.00003 -0.00031 0.00016 -0.00015 2.75423 R3 2.04111 -0.00001 0.00004 -0.00008 -0.00004 2.04106 R4 2.56823 -0.00050 -0.00102 0.00011 -0.00092 2.56731 R5 2.05072 0.00005 0.00004 0.00006 0.00010 2.05082 R6 2.75033 -0.00027 -0.00070 0.00013 -0.00057 2.74976 R7 2.74390 -0.00025 -0.00112 0.00050 -0.00062 2.74329 R8 2.06296 0.00001 -0.00016 0.00027 0.00011 2.06308 R9 2.05877 0.00007 0.00005 0.00007 0.00012 2.05889 R10 2.07493 -0.00008 0.00010 -0.00034 -0.00024 2.07469 R11 2.29799 -0.00003 0.00021 -0.00024 -0.00003 2.29796 R12 2.57352 0.00008 -0.00018 0.00035 0.00017 2.57369 R13 2.72424 -0.00007 0.00014 -0.00038 -0.00024 2.72400 R14 2.86117 0.00001 -0.00003 0.00006 0.00003 2.86120 R15 2.06327 -0.00000 -0.00004 0.00004 0.00001 2.06328 R16 2.06310 0.00002 -0.00003 0.00009 0.00005 2.06315 R17 2.06468 -0.00001 -0.00000 -0.00001 -0.00001 2.06467 R18 2.06306 -0.00000 -0.00001 -0.00001 -0.00001 2.06304 R19 2.06304 0.00001 0.00001 0.00001 0.00002 2.06306 R20 2.07562 -0.00000 0.00005 -0.00009 -0.00004 2.07558 R21 2.06055 -0.00002 0.00011 0.00000 0.00012 2.06067 R22 2.05965 0.00008 0.00022 -0.00009 0.00013 2.05977 A1 2.07633 0.00003 -0.00004 0.00025 0.00021 2.07654 A2 2.15303 -0.00003 -0.00022 -0.00010 -0.00031 2.15272 A3 2.05383 0.00000 0.00026 -0.00015 0.00010 2.05393 A4 2.23120 -0.00013 0.00005 -0.00085 -0.00080 2.23040 A5 2.04882 0.00012 0.00014 0.00041 0.00056 2.04937 A6 2.00315 0.00000 -0.00019 0.00044 0.00025 2.00340 A7 2.07489 -0.00023 -0.00020 -0.00051 -0.00070 2.07418 A8 2.08738 -0.00002 -0.00037 0.00008 -0.00028 2.08710 A9 2.02697 0.00043 -0.00093 0.00080 -0.00013 2.02684 A10 1.91895 0.00002 -0.00002 0.00056 0.00054 1.91949 A11 1.91282 -0.00003 -0.00024 0.00013 -0.00011 1.91271 A12 1.95347 0.00000 -0.00003 -0.00016 -0.00020 1.95327 A13 1.89358 -0.00000 0.00032 -0.00049 -0.00017 1.89341 A14 1.89270 -0.00002 0.00014 -0.00033 -0.00019 1.89251 A15 1.89113 0.00003 -0.00015 0.00027 0.00012 1.89125 A16 2.21021 0.00000 -0.00025 0.00027 0.00003 2.21024 A17 1.93613 0.00002 0.00017 -0.00005 0.00011 1.93624 A18 2.13682 -0.00002 0.00008 -0.00022 -0.00014 2.13668 A19 2.02298 0.00000 0.00008 -0.00013 -0.00005 2.02293 A20 1.87951 -0.00001 -0.00011 0.00013 0.00002 1.87953 A21 1.90042 -0.00001 -0.00013 0.00006 -0.00007 1.90035 A22 1.90011 0.00002 0.00001 0.00024 0.00024 1.90035 A23 1.95295 -0.00001 0.00007 -0.00023 -0.00015 1.95280 A24 1.95306 0.00000 0.00010 -0.00005 0.00004 1.95311 A25 1.87681 -0.00000 0.00006 -0.00013 -0.00007 1.87674 A26 1.91585 -0.00001 -0.00002 -0.00001 -0.00003 1.91582 A27 1.93784 -0.00001 -0.00002 -0.00004 -0.00006 1.93777 A28 1.93785 0.00002 0.00006 0.00002 0.00008 1.93793 A29 1.88986 0.00001 -0.00000 0.00001 0.00001 1.88987 A30 1.88989 -0.00000 -0.00001 0.00002 0.00001 1.88990 A31 1.89119 -0.00000 -0.00000 -0.00001 -0.00001 1.89118 A32 1.95739 0.00009 -0.00021 0.00036 0.00015 1.95753 A33 1.91903 -0.00013 0.00020 -0.00051 -0.00031 1.91872 A34 1.90589 -0.00003 -0.00001 -0.00004 -0.00005 1.90584 A35 1.89306 0.00001 -0.00023 -0.00001 -0.00024 1.89282 A36 1.89506 0.00002 0.00034 -0.00002 0.00033 1.89539 A37 1.89218 0.00005 -0.00009 0.00023 0.00014 1.89232 D1 -3.08889 0.00039 -0.00043 -0.00103 -0.00146 -3.09036 D2 0.04572 -0.00045 -0.00012 -0.00036 -0.00048 0.04524 D3 0.05412 0.00037 -0.00089 -0.00268 -0.00357 0.05055 D4 -3.09446 -0.00047 -0.00058 -0.00201 -0.00259 -3.09704 D5 0.01197 -0.00002 -0.00049 -0.00123 -0.00172 0.01025 D6 -3.12251 -0.00001 -0.00018 -0.00119 -0.00137 -3.12388 D7 -3.13096 -0.00000 -0.00005 0.00032 0.00027 -3.13069 D8 0.01775 0.00001 0.00026 0.00036 0.00061 0.01836 D9 -2.72271 -0.00156 -0.00000 0.00000 -0.00000 -2.72271 D10 -0.05031 -0.00104 -0.00371 0.00107 -0.00264 -0.05294 D11 0.42571 -0.00074 -0.00031 -0.00066 -0.00097 0.42474 D12 3.09811 -0.00023 -0.00402 0.00042 -0.00360 3.09451 D13 -2.63113 0.00021 0.00577 -0.00109 0.00468 -2.62645 D14 -0.55121 0.00020 0.00600 -0.00127 0.00474 -0.54647 D15 1.54735 0.00022 0.00564 -0.00094 0.00469 1.55204 D16 0.96377 -0.00018 0.00922 -0.00196 0.00726 0.97103 D17 3.04369 -0.00018 0.00945 -0.00213 0.00732 3.05101 D18 -1.14093 -0.00017 0.00908 -0.00181 0.00727 -1.13366 D19 -1.24799 -0.00013 0.00454 0.00497 0.00951 -1.23848 D20 0.85982 -0.00015 0.00424 0.00484 0.00908 0.86890 D21 2.93385 -0.00019 0.00425 0.00479 0.00904 2.94288 D22 1.43688 0.00021 0.00111 0.00568 0.00680 1.44367 D23 -2.73850 0.00018 0.00082 0.00555 0.00637 -2.73213 D24 -0.66448 0.00015 0.00082 0.00550 0.00633 -0.65815 D25 3.13303 0.00000 -0.00046 0.00058 0.00012 3.13316 D26 -0.00180 0.00002 -0.00016 0.00062 0.00046 -0.00134 D27 3.13565 0.00001 0.00066 -0.00069 -0.00004 3.13561 D28 -1.02660 -0.00001 0.00060 -0.00085 -0.00025 -1.02685 D29 1.01477 -0.00000 0.00060 -0.00084 -0.00024 1.01453 D30 3.14129 -0.00001 -0.00008 0.00001 -0.00007 3.14122 D31 -1.05291 -0.00001 -0.00011 -0.00001 -0.00012 -1.05303 D32 1.05227 -0.00001 -0.00009 -0.00003 -0.00012 1.05215 D33 1.05342 0.00001 0.00011 -0.00002 0.00010 1.05351 D34 -3.14079 0.00000 0.00008 -0.00003 0.00005 -3.14074 D35 -1.03560 0.00000 0.00010 -0.00006 0.00005 -1.03556 D36 -1.05434 0.00001 -0.00008 0.00035 0.00027 -1.05407 D37 1.03464 0.00001 -0.00011 0.00034 0.00022 1.03486 D38 3.13982 0.00001 -0.00010 0.00031 0.00022 3.14004 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.017124 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-1.818130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009245 -0.105546 0.020813 2 6 0 0.740146 0.618552 0.883986 3 7 0 1.409847 0.175084 1.979672 4 6 0 1.707062 1.115939 3.049156 5 1 0 2.624662 0.820475 3.561594 6 1 0 1.850468 2.111527 2.630485 7 1 0 0.896973 1.165096 3.788528 8 6 0 -0.594871 0.560075 -1.136005 9 8 0 -0.477670 1.733004 -1.434709 10 8 0 -1.331024 -0.312540 -1.878630 11 6 0 -1.969952 0.238294 -3.047480 12 6 0 -2.723135 -0.882967 -3.731540 13 1 0 -3.222501 -0.501300 -4.625232 14 1 0 -2.044802 -1.683234 -4.033667 15 1 0 -3.481366 -1.306395 -3.069985 16 1 0 -2.635740 1.046567 -2.738391 17 1 0 -1.206318 0.671332 -3.696566 18 1 0 -0.199806 -1.161792 0.141701 19 6 0 1.307421 -1.220493 2.366021 20 1 0 0.315563 -1.467304 2.768100 21 1 0 1.499204 -1.859992 1.503837 22 1 0 2.055422 -1.437062 3.128685 23 1 0 0.834408 1.682681 0.692934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353134 0.000000 3 N 2.435099 1.358562 0.000000 4 C 3.688983 2.422866 1.455109 0.000000 5 H 4.509114 3.280511 2.096373 1.091733 0.000000 6 H 3.896708 2.551872 2.089860 1.089516 1.770071 7 H 4.078166 2.959674 2.124882 1.097877 1.776281 8 C 1.457476 2.421994 3.724857 4.808685 5.700933 9 O 2.391282 2.846300 4.200932 5.025820 5.951488 10 O 2.323323 3.576133 4.757798 5.962684 6.821086 11 C 3.657460 4.790162 6.057994 7.173539 8.070270 12 C 4.695715 5.962546 7.128742 8.342668 9.202742 13 H 5.662806 6.878090 8.095734 9.263492 10.146946 14 H 4.803270 6.102251 7.179707 8.489890 9.260693 15 H 4.801114 6.095939 7.184552 8.380416 9.262019 16 H 3.979830 4.970052 6.275857 7.236052 8.210527 17 H 3.981888 4.977245 6.269790 7.361401 8.208504 18 H 1.080084 2.145721 2.785024 4.156622 4.858258 19 C 2.911480 2.429056 1.451685 2.466841 2.707410 20 H 3.083419 2.842701 2.125209 2.947611 3.345968 21 H 2.748247 2.665251 2.091874 3.359670 3.561730 22 H 3.961649 3.315747 2.082310 2.577886 2.368105 23 H 2.088361 1.085245 2.063898 2.575753 3.489644 6 7 8 9 10 6 H 0.000000 7 H 1.773683 0.000000 8 C 4.751119 5.180992 0.000000 9 O 4.699926 5.430872 1.216027 0.000000 10 O 6.027447 6.266104 1.361936 2.260427 0.000000 11 C 7.095343 7.470557 2.376579 2.657460 1.441477 12 C 8.388099 8.593671 3.653585 4.142566 2.386763 13 H 9.230781 9.515162 4.495071 4.765045 3.340231 14 H 8.601411 8.829143 3.940962 4.569592 2.651879 15 H 8.520916 8.503959 3.944090 4.575398 2.651612 16 H 7.077078 7.422586 2.639974 2.613054 2.070905 17 H 7.172844 7.790653 2.634904 2.602705 2.070857 18 H 4.594811 4.462811 2.180237 3.307887 2.466296 19 C 3.386325 2.807673 4.365011 5.133735 5.079648 20 H 3.896525 2.882506 4.492349 5.341797 5.063283 21 H 4.143149 3.838444 4.148571 5.045067 4.673958 22 H 3.589247 2.923803 5.403721 6.106590 6.148640 23 H 2.229438 3.139190 2.578391 2.500189 3.909341 11 12 13 14 15 11 C 0.000000 12 C 1.514084 0.000000 13 H 2.145969 1.092576 0.000000 14 H 2.161119 1.091716 1.770280 0.000000 15 H 2.161236 1.091723 1.770306 1.770425 0.000000 16 H 1.091841 2.171885 2.510050 3.078759 2.522195 17 H 1.091774 2.172050 2.510474 2.522038 3.078936 18 H 3.906984 4.631083 5.683008 4.594519 4.593960 19 C 6.494245 7.317073 8.361522 7.239304 7.244999 20 H 6.477161 7.198643 8.253025 7.202915 6.966046 21 H 6.095271 6.796463 7.855319 6.576867 6.784718 22 H 7.560124 8.378802 9.426312 8.256617 8.312437 23 H 4.892993 6.230139 7.036418 6.477653 6.459105 16 17 18 19 20 16 H 0.000000 17 H 1.761292 0.000000 18 H 4.370989 4.371007 0.000000 19 C 6.836892 6.830289 2.687523 0.000000 20 H 6.734329 6.977234 2.693867 1.098347 0.000000 21 H 6.598663 6.385268 2.286818 1.090458 1.775830 22 H 7.911890 7.852919 3.752853 1.089984 1.777089 23 H 4.921439 4.945210 3.076440 3.383989 3.807614 21 22 23 21 H 0.000000 22 H 1.768722 0.000000 23 H 3.694597 4.142048 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8667654 0.4837868 0.4367155 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2286655192 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000150 0.000083 0.000161 Rot= 1.000000 -0.000069 -0.000065 -0.000081 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) = -479.924975507 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380471 -0.000308248 -0.000997515 2 6 -0.001577130 0.000638259 0.001222406 3 7 -0.001025954 -0.000682035 0.000366778 4 6 0.001230550 0.000331151 -0.000641720 5 1 0.000001865 -0.000003027 0.000001197 6 1 0.000005992 0.000011491 -0.000001022 7 1 0.000010808 0.000000246 0.000006584 8 6 0.000018173 0.000028621 0.000026673 9 8 0.000005836 0.000003532 0.000005852 10 8 -0.000028127 -0.000013721 -0.000035353 11 6 0.000014440 -0.000014333 0.000024753 12 6 -0.000004182 -0.000001246 -0.000004588 13 1 0.000002220 0.000000602 0.000001329 14 1 0.000000195 -0.000002925 -0.000000563 15 1 -0.000002240 -0.000001443 -0.000000042 16 1 -0.000000379 0.000002303 -0.000002749 17 1 -0.000001718 0.000004445 -0.000004446 18 1 -0.000001199 0.000005424 -0.000000298 19 6 -0.000036721 0.000008088 0.000026923 20 1 -0.000007261 -0.000011832 -0.000002614 21 1 0.000003792 0.000017439 0.000002169 22 1 0.000018113 -0.000006808 -0.000011574 23 1 -0.000007546 -0.000005984 0.000017821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577130 RMS 0.000400760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570965 RMS 0.000238062 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 18 out of 31 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 1 2 3 4 DE= -1.80D-06 DEPred=-1.82D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0010D+00 7.7063D-02 Trust test= 9.89D-01 RLast= 2.57D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00178 0.00228 0.00251 0.00576 0.00761 Eigenvalues --- 0.00884 0.01737 0.02165 0.02400 0.02680 Eigenvalues --- 0.05415 0.05474 0.05680 0.05809 0.06920 Eigenvalues --- 0.07285 0.07396 0.07570 0.07707 0.10921 Eigenvalues --- 0.11833 0.13097 0.13631 0.13930 0.15067 Eigenvalues --- 0.15970 0.16022 0.16042 0.16257 0.16970 Eigenvalues --- 0.17850 0.18473 0.18672 0.20842 0.21316 Eigenvalues --- 0.22091 0.22838 0.25290 0.26970 0.28369 Eigenvalues --- 0.30191 0.32530 0.32828 0.33546 0.34293 Eigenvalues --- 0.34510 0.34532 0.34565 0.34620 0.34671 Eigenvalues --- 0.34799 0.34962 0.35191 0.35441 0.36031 Eigenvalues --- 0.36315 0.37795 0.38106 0.47941 0.51933 Eigenvalues --- 0.60031 0.895621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.11518836D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70273 0.22949 0.06778 Iteration 1 RMS(Cart)= 0.00064383 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55705 0.00002 0.00001 0.00004 0.00004 2.55710 R2 2.75423 -0.00001 -0.00004 0.00001 -0.00003 2.75420 R3 2.04106 -0.00001 0.00002 -0.00004 -0.00002 2.04105 R4 2.56731 0.00000 -0.00001 -0.00001 -0.00002 2.56729 R5 2.05082 -0.00001 -0.00002 -0.00000 -0.00002 2.05079 R6 2.74976 0.00001 -0.00002 0.00002 -0.00001 2.74975 R7 2.74329 -0.00000 -0.00012 0.00008 -0.00004 2.74324 R8 2.06308 0.00000 -0.00008 0.00009 0.00002 2.06309 R9 2.05889 0.00001 -0.00002 0.00005 0.00003 2.05891 R10 2.07469 -0.00000 0.00010 -0.00011 -0.00001 2.07467 R11 2.29796 0.00000 0.00007 -0.00008 -0.00001 2.29795 R12 2.57369 0.00004 -0.00010 0.00021 0.00011 2.57379 R13 2.72400 -0.00002 0.00011 -0.00020 -0.00009 2.72390 R14 2.86120 0.00001 -0.00002 0.00005 0.00003 2.86124 R15 2.06328 0.00000 -0.00001 0.00002 0.00001 2.06329 R16 2.06315 0.00000 -0.00003 0.00004 0.00002 2.06317 R17 2.06467 -0.00000 0.00000 -0.00001 -0.00001 2.06466 R18 2.06304 0.00000 0.00000 0.00000 0.00001 2.06305 R19 2.06306 0.00000 -0.00000 0.00001 0.00001 2.06307 R20 2.07558 0.00001 0.00003 -0.00001 0.00002 2.07560 R21 2.06067 -0.00001 -0.00000 -0.00005 -0.00005 2.06062 R22 2.05977 0.00001 0.00002 0.00001 0.00004 2.05981 A1 2.07654 -0.00001 -0.00007 0.00002 -0.00006 2.07648 A2 2.15272 0.00000 0.00003 0.00001 0.00004 2.15276 A3 2.05393 0.00000 0.00004 -0.00003 0.00001 2.05394 A4 2.23040 0.00002 0.00025 -0.00012 0.00014 2.23053 A5 2.04937 -0.00000 -0.00013 0.00011 -0.00002 2.04936 A6 2.00340 -0.00002 -0.00013 0.00001 -0.00012 2.00329 A7 2.07418 -0.00010 0.00015 -0.00020 -0.00004 2.07414 A8 2.08710 -0.00010 -0.00002 0.00011 0.00010 2.08720 A9 2.02684 0.00038 -0.00022 0.00011 -0.00010 2.02674 A10 1.91949 -0.00001 -0.00017 0.00011 -0.00006 1.91944 A11 1.91271 0.00001 -0.00003 0.00007 0.00004 1.91275 A12 1.95327 0.00001 0.00005 0.00001 0.00006 1.95333 A13 1.89341 -0.00000 0.00014 -0.00016 -0.00002 1.89339 A14 1.89251 -0.00001 0.00010 -0.00016 -0.00006 1.89244 A15 1.89125 -0.00000 -0.00008 0.00012 0.00004 1.89129 A16 2.21024 -0.00000 -0.00007 0.00010 0.00003 2.21027 A17 1.93624 -0.00001 0.00001 -0.00007 -0.00006 1.93618 A18 2.13668 0.00002 0.00006 -0.00003 0.00003 2.13672 A19 2.02293 0.00002 0.00004 0.00003 0.00007 2.02300 A20 1.87953 -0.00000 -0.00004 0.00005 0.00001 1.87955 A21 1.90035 0.00000 -0.00001 0.00005 0.00004 1.90039 A22 1.90035 0.00000 -0.00007 0.00012 0.00005 1.90040 A23 1.95280 -0.00000 0.00007 -0.00009 -0.00003 1.95277 A24 1.95311 -0.00000 0.00001 -0.00004 -0.00003 1.95308 A25 1.87674 -0.00000 0.00004 -0.00008 -0.00004 1.87669 A26 1.91582 -0.00000 0.00000 -0.00002 -0.00001 1.91581 A27 1.93777 0.00000 0.00001 -0.00001 0.00001 1.93778 A28 1.93793 0.00000 -0.00001 0.00002 0.00001 1.93794 A29 1.88987 -0.00000 -0.00000 0.00000 0.00000 1.88987 A30 1.88990 0.00000 -0.00001 0.00001 0.00000 1.88991 A31 1.89118 -0.00000 0.00000 -0.00001 -0.00001 1.89117 A32 1.95753 0.00002 -0.00010 0.00027 0.00017 1.95771 A33 1.91872 -0.00003 0.00015 -0.00033 -0.00018 1.91854 A34 1.90584 0.00000 0.00001 -0.00001 -0.00000 1.90584 A35 1.89282 0.00000 0.00001 0.00002 0.00003 1.89285 A36 1.89539 0.00001 -0.00000 0.00012 0.00012 1.89551 A37 1.89232 -0.00000 -0.00007 -0.00008 -0.00014 1.89218 D1 -3.09036 0.00043 0.00032 -0.00044 -0.00012 -3.09048 D2 0.04524 -0.00043 0.00011 0.00006 0.00017 0.04540 D3 0.05055 0.00043 0.00082 -0.00086 -0.00004 0.05051 D4 -3.09704 -0.00043 0.00061 -0.00037 0.00024 -3.09680 D5 0.01025 0.00000 0.00038 -0.00045 -0.00007 0.01018 D6 -3.12388 -0.00000 0.00036 -0.00046 -0.00010 -3.12397 D7 -3.13069 0.00000 -0.00009 -0.00005 -0.00014 -3.13083 D8 0.01836 -0.00000 -0.00011 -0.00006 -0.00017 0.01819 D9 -2.72271 -0.00157 0.00000 0.00000 0.00000 -2.72271 D10 -0.05294 -0.00103 -0.00022 0.00007 -0.00015 -0.05310 D11 0.42474 -0.00073 0.00020 -0.00048 -0.00028 0.42446 D12 3.09451 -0.00019 -0.00002 -0.00041 -0.00043 3.09408 D13 -2.62645 0.00020 0.00018 0.00001 0.00018 -2.62627 D14 -0.54647 0.00020 0.00022 -0.00008 0.00014 -0.54633 D15 1.55204 0.00021 0.00014 0.00013 0.00026 1.55230 D16 0.97103 -0.00020 0.00034 -0.00007 0.00028 0.97130 D17 3.05101 -0.00020 0.00039 -0.00015 0.00024 3.05124 D18 -1.13366 -0.00019 0.00030 0.00005 0.00036 -1.13331 D19 -1.23848 -0.00020 -0.00159 -0.00005 -0.00164 -1.24012 D20 0.86890 -0.00020 -0.00155 -0.00007 -0.00162 0.86728 D21 2.94288 -0.00022 -0.00153 -0.00037 -0.00190 2.94098 D22 1.44367 0.00021 -0.00172 -0.00006 -0.00178 1.44189 D23 -2.73213 0.00020 -0.00167 -0.00008 -0.00175 -2.73389 D24 -0.65815 0.00018 -0.00166 -0.00038 -0.00204 -0.66019 D25 3.13316 0.00000 -0.00016 0.00027 0.00011 3.13327 D26 -0.00134 0.00000 -0.00018 0.00026 0.00008 -0.00126 D27 3.13561 0.00000 0.00019 -0.00016 0.00003 3.13564 D28 -1.02685 -0.00000 0.00024 -0.00021 0.00003 -1.02683 D29 1.01453 0.00000 0.00024 -0.00021 0.00003 1.01455 D30 3.14122 0.00000 0.00000 0.00008 0.00008 3.14130 D31 -1.05303 -0.00000 0.00001 0.00007 0.00007 -1.05296 D32 1.05215 0.00000 0.00001 0.00006 0.00007 1.05222 D33 1.05351 -0.00000 0.00000 0.00003 0.00004 1.05355 D34 -3.14074 -0.00000 0.00001 0.00003 0.00003 -3.14070 D35 -1.03556 -0.00000 0.00001 0.00002 0.00003 -1.03552 D36 -1.05407 0.00000 -0.00010 0.00023 0.00013 -1.05394 D37 1.03486 0.00000 -0.00010 0.00022 0.00013 1.03499 D38 3.14004 0.00000 -0.00009 0.00022 0.00013 3.14017 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003789 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-5.131405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009286 -0.105660 0.020738 2 6 0 0.740140 0.618371 0.883973 3 7 0 1.409846 0.174993 1.979680 4 6 0 1.707013 1.115972 3.049065 5 1 0 2.624731 0.820651 3.561391 6 1 0 1.850250 2.111575 2.630337 7 1 0 0.897069 1.165024 3.788593 8 6 0 -0.594933 0.560137 -1.135945 9 8 0 -0.477803 1.733116 -1.434460 10 8 0 -1.331029 -0.312480 -1.878728 11 6 0 -1.969911 0.238325 -3.047556 12 6 0 -2.723022 -0.882959 -3.731694 13 1 0 -3.222291 -0.501290 -4.625435 14 1 0 -2.044654 -1.683227 -4.033751 15 1 0 -3.481323 -1.306402 -3.070223 16 1 0 -2.635770 1.046566 -2.738520 17 1 0 -1.206304 0.671435 -3.696640 18 1 0 -0.199903 -1.161899 0.141515 19 6 0 1.307381 -1.220472 2.366334 20 1 0 0.316113 -1.466942 2.770106 21 1 0 1.497477 -1.859973 1.503813 22 1 0 2.056724 -1.437397 3.127606 23 1 0 0.834231 1.682537 0.693108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353157 0.000000 3 N 2.435191 1.358552 0.000000 4 C 3.689015 2.422823 1.455106 0.000000 5 H 4.509138 3.280422 2.096338 1.091741 0.000000 6 H 3.896666 2.551820 2.089895 1.089530 1.770075 7 H 4.078339 2.959776 2.124915 1.097869 1.776240 8 C 1.457458 2.421958 3.724862 4.808557 5.700796 9 O 2.391277 2.846256 4.200871 5.025563 5.951205 10 O 2.323305 3.576135 4.757871 5.962660 6.821064 11 C 3.657431 4.790170 6.058041 7.173480 8.070193 12 C 4.695669 5.962539 7.128790 8.342639 9.202709 13 H 5.662760 6.878087 8.095776 9.263451 10.146887 14 H 4.803158 6.102167 7.179687 8.489806 9.260602 15 H 4.801131 6.095996 7.184677 8.380478 9.262103 16 H 3.979893 4.970169 6.275990 7.236071 8.210529 17 H 3.981912 4.977296 6.269873 7.361356 8.208417 18 H 1.080075 2.145760 2.785215 4.156786 4.858458 19 C 2.911742 2.429094 1.451662 2.466738 2.707352 20 H 3.085125 2.843558 2.125317 2.946839 3.344986 21 H 2.747264 2.664573 2.091701 3.359755 3.562313 22 H 3.961635 3.315639 2.082303 2.578402 2.368456 23 H 2.088361 1.085234 2.063805 2.575515 3.489382 6 7 8 9 10 6 H 0.000000 7 H 1.773716 0.000000 8 C 4.750869 5.181027 0.000000 9 O 4.699536 5.430772 1.216022 0.000000 10 O 6.027291 6.266256 1.361992 2.260493 0.000000 11 C 7.095150 7.470694 2.376632 2.657605 1.441428 12 C 8.387937 8.593836 3.653656 4.142722 2.386750 13 H 9.230599 9.515335 4.495128 4.765197 3.340198 14 H 8.601213 8.829232 3.941022 4.569763 2.651855 15 H 8.520834 8.504212 3.944191 4.575535 2.651661 16 H 7.076951 7.422815 2.640052 2.613187 2.070893 17 H 7.172668 7.790797 2.635018 2.602948 2.070857 18 H 4.594887 4.463081 2.180220 3.307875 2.466239 19 C 3.386287 2.807448 4.365241 5.133868 5.079981 20 H 3.896010 2.881331 4.494028 5.343131 5.065324 21 H 4.143271 3.838139 4.147702 5.044350 4.672982 22 H 3.589583 2.924772 5.403637 6.106425 6.148633 23 H 2.229175 3.139075 2.578319 2.500108 3.909320 11 12 13 14 15 11 C 0.000000 12 C 1.514101 0.000000 13 H 2.145970 1.092572 0.000000 14 H 2.161141 1.091719 1.770281 0.000000 15 H 2.161264 1.091727 1.770308 1.770424 0.000000 16 H 1.091845 2.171883 2.510043 3.078768 2.522190 17 H 1.091782 2.172050 2.510407 2.522084 3.078952 18 H 3.906882 4.630948 5.682873 4.594316 4.593893 19 C 6.494531 7.317377 8.361817 7.239570 7.245358 20 H 6.479122 7.200748 8.255108 7.205031 6.968194 21 H 6.094308 6.795418 7.854292 6.575907 6.783560 22 H 7.560057 8.378745 9.426237 8.256317 8.312653 23 H 4.893008 6.230144 7.036432 6.477619 6.459135 16 17 18 19 20 16 H 0.000000 17 H 1.761275 0.000000 18 H 4.370968 4.370971 0.000000 19 C 6.837209 6.830635 2.687965 0.000000 20 H 6.736192 6.979198 2.696074 1.098358 0.000000 21 H 6.597657 6.384604 2.285665 1.090431 1.775836 22 H 7.912080 7.852697 3.753000 1.090003 1.777190 23 H 4.921528 4.945301 3.076443 3.383935 3.808094 21 22 23 21 H 0.000000 22 H 1.768625 0.000000 23 H 3.694119 4.141890 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8667289 0.4837775 0.4367057 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2257343540 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000028 -0.000004 0.000020 Rot= 1.000000 -0.000010 0.000005 -0.000009 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) = -479.924975547 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397948 -0.000288892 -0.000974386 2 6 -0.001613298 0.000635236 0.001220987 3 7 -0.001045028 -0.000674741 0.000385267 4 6 0.001258569 0.000335475 -0.000639822 5 1 0.000001033 -0.000000795 0.000002176 6 1 0.000001878 0.000001700 0.000002424 7 1 0.000000823 -0.000000716 0.000001674 8 6 0.000004976 0.000007100 0.000005587 9 8 -0.000000483 -0.000001435 -0.000001247 10 8 -0.000005316 -0.000001286 -0.000008587 11 6 0.000002817 -0.000003819 0.000007423 12 6 -0.000000663 0.000000504 -0.000000948 13 1 0.000000622 0.000000457 -0.000000359 14 1 -0.000000007 -0.000000372 0.000000013 15 1 -0.000000225 0.000000617 -0.000000329 16 1 -0.000000508 0.000001128 -0.000000805 17 1 -0.000000180 0.000001088 -0.000001029 18 1 -0.000000684 0.000000461 -0.000000043 19 6 -0.000004723 -0.000009158 0.000006188 20 1 -0.000001039 0.000001665 -0.000004900 21 1 0.000001924 0.000000139 0.000000113 22 1 0.000002312 -0.000002356 -0.000001432 23 1 -0.000000746 -0.000001998 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613298 RMS 0.000404440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570275 RMS 0.000237800 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 18 out of 31 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 1 2 3 4 5 DE= -4.01D-08 DEPred=-5.13D-08 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.53D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00217 0.00246 0.00252 0.00573 0.00765 Eigenvalues --- 0.00880 0.01738 0.02162 0.02418 0.02686 Eigenvalues --- 0.05378 0.05480 0.05680 0.05809 0.06780 Eigenvalues --- 0.07264 0.07362 0.07532 0.07703 0.10909 Eigenvalues --- 0.11836 0.13009 0.13631 0.13916 0.14991 Eigenvalues --- 0.15995 0.16035 0.16155 0.16257 0.16911 Eigenvalues --- 0.18046 0.18509 0.18695 0.20914 0.21012 Eigenvalues --- 0.22087 0.22814 0.25286 0.26973 0.28344 Eigenvalues --- 0.30157 0.32396 0.32890 0.33512 0.34294 Eigenvalues --- 0.34510 0.34530 0.34564 0.34620 0.34676 Eigenvalues --- 0.34793 0.35046 0.35200 0.35468 0.36040 Eigenvalues --- 0.36311 0.37695 0.38028 0.48328 0.52364 Eigenvalues --- 0.59628 0.895471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.13916862D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84440 0.18360 -0.02052 -0.00748 Iteration 1 RMS(Cart)= 0.00017253 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55710 0.00000 -0.00001 0.00001 0.00000 2.55710 R2 2.75420 0.00000 0.00001 -0.00001 -0.00000 2.75420 R3 2.04105 -0.00000 0.00000 -0.00000 -0.00000 2.04104 R4 2.56729 0.00002 0.00001 0.00002 0.00003 2.56732 R5 2.05079 -0.00000 0.00001 -0.00001 -0.00001 2.05079 R6 2.74975 0.00001 0.00001 0.00002 0.00002 2.74977 R7 2.74324 0.00001 0.00002 0.00000 0.00003 2.74327 R8 2.06309 0.00000 0.00001 -0.00000 0.00000 2.06309 R9 2.05891 0.00000 -0.00000 0.00001 0.00001 2.05892 R10 2.07467 0.00000 -0.00001 0.00001 -0.00000 2.07467 R11 2.29795 -0.00000 -0.00001 -0.00000 -0.00001 2.29794 R12 2.57379 0.00001 -0.00001 0.00003 0.00003 2.57382 R13 2.72390 -0.00001 0.00000 -0.00003 -0.00002 2.72388 R14 2.86124 0.00000 -0.00000 0.00001 0.00001 2.86124 R15 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R16 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R17 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R18 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R19 2.06307 -0.00000 -0.00000 0.00000 0.00000 2.06307 R20 2.07560 -0.00000 -0.00001 -0.00000 -0.00001 2.07559 R21 2.06062 0.00000 0.00001 -0.00000 0.00001 2.06062 R22 2.05981 0.00000 -0.00001 0.00001 -0.00000 2.05980 A1 2.07648 0.00000 0.00002 -0.00002 -0.00000 2.07648 A2 2.15276 0.00000 -0.00001 0.00001 0.00000 2.15276 A3 2.05394 -0.00000 -0.00001 0.00001 -0.00000 2.05394 A4 2.23053 0.00000 -0.00004 0.00006 0.00001 2.23054 A5 2.04936 -0.00001 0.00001 -0.00000 0.00001 2.04937 A6 2.00329 -0.00000 0.00003 -0.00005 -0.00002 2.00326 A7 2.07414 -0.00009 -0.00001 -0.00001 -0.00002 2.07412 A8 2.08720 -0.00010 -0.00001 -0.00006 -0.00007 2.08712 A9 2.02674 0.00038 0.00004 0.00001 0.00005 2.02679 A10 1.91944 -0.00000 0.00002 -0.00004 -0.00002 1.91942 A11 1.91275 0.00000 -0.00000 0.00002 0.00002 1.91277 A12 1.95333 0.00000 -0.00001 0.00003 0.00002 1.95335 A13 1.89339 -0.00000 -0.00001 -0.00001 -0.00002 1.89337 A14 1.89244 -0.00000 0.00000 -0.00002 -0.00001 1.89243 A15 1.89129 -0.00000 0.00000 0.00001 0.00001 1.89131 A16 2.21027 0.00000 0.00000 0.00001 0.00002 2.21028 A17 1.93618 -0.00000 0.00001 -0.00002 -0.00002 1.93616 A18 2.13672 -0.00000 -0.00001 0.00001 -0.00000 2.13672 A19 2.02300 0.00000 -0.00001 0.00002 0.00001 2.02301 A20 1.87955 0.00000 0.00000 0.00001 0.00001 1.87955 A21 1.90039 0.00000 -0.00000 0.00002 0.00002 1.90041 A22 1.90040 -0.00000 -0.00000 0.00001 0.00001 1.90041 A23 1.95277 -0.00000 -0.00000 -0.00000 -0.00001 1.95277 A24 1.95308 -0.00000 0.00000 -0.00002 -0.00001 1.95306 A25 1.87669 -0.00000 0.00000 -0.00001 -0.00001 1.87668 A26 1.91581 -0.00000 0.00000 -0.00001 -0.00000 1.91581 A27 1.93778 0.00000 -0.00000 0.00001 0.00000 1.93778 A28 1.93794 0.00000 -0.00000 0.00000 0.00000 1.93795 A29 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A30 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A31 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A32 1.95771 -0.00000 -0.00002 -0.00001 -0.00002 1.95768 A33 1.91854 -0.00000 0.00001 -0.00003 -0.00002 1.91852 A34 1.90584 0.00000 -0.00000 0.00002 0.00002 1.90585 A35 1.89285 0.00000 -0.00000 -0.00001 -0.00001 1.89284 A36 1.89551 0.00000 -0.00002 0.00008 0.00006 1.89556 A37 1.89218 -0.00000 0.00003 -0.00005 -0.00002 1.89216 D1 -3.09048 0.00044 -0.00001 0.00002 0.00001 -3.09047 D2 0.04540 -0.00044 -0.00004 0.00005 0.00001 0.04542 D3 0.05051 0.00044 -0.00007 0.00006 -0.00000 0.05050 D4 -3.09680 -0.00044 -0.00009 0.00009 0.00000 -3.09680 D5 0.01018 0.00000 -0.00002 0.00003 0.00001 0.01019 D6 -3.12397 -0.00000 -0.00002 0.00002 0.00000 -3.12397 D7 -3.13083 0.00000 0.00003 -0.00001 0.00002 -3.13081 D8 0.01819 -0.00000 0.00004 -0.00002 0.00001 0.01821 D9 -2.72271 -0.00157 -0.00000 0.00000 -0.00000 -2.72271 D10 -0.05310 -0.00103 0.00006 -0.00014 -0.00008 -0.05317 D11 0.42446 -0.00072 0.00003 -0.00003 -0.00001 0.42446 D12 3.09408 -0.00018 0.00009 -0.00017 -0.00008 3.09400 D13 -2.62627 0.00020 -0.00007 -0.00015 -0.00022 -2.62649 D14 -0.54633 0.00020 -0.00007 -0.00017 -0.00024 -0.54657 D15 1.55230 0.00020 -0.00008 -0.00013 -0.00020 1.55210 D16 0.97130 -0.00020 -0.00012 0.00000 -0.00011 0.97119 D17 3.05124 -0.00020 -0.00012 -0.00002 -0.00014 3.05111 D18 -1.13331 -0.00020 -0.00012 0.00003 -0.00010 -1.13341 D19 -1.24012 -0.00020 0.00039 0.00014 0.00052 -1.23960 D20 0.86728 -0.00020 0.00038 0.00010 0.00048 0.86776 D21 2.94098 -0.00020 0.00042 0.00003 0.00046 2.94144 D22 1.44189 0.00021 0.00043 -0.00000 0.00043 1.44233 D23 -2.73389 0.00020 0.00043 -0.00004 0.00039 -2.73350 D24 -0.66019 0.00020 0.00047 -0.00011 0.00036 -0.65983 D25 3.13327 0.00000 0.00000 0.00002 0.00002 3.13329 D26 -0.00126 -0.00000 0.00000 0.00001 0.00002 -0.00124 D27 3.13564 -0.00000 -0.00003 0.00002 -0.00001 3.13564 D28 -1.02683 -0.00000 -0.00003 0.00003 0.00000 -1.02682 D29 1.01455 0.00000 -0.00003 0.00003 0.00000 1.01456 D30 3.14130 0.00000 -0.00001 0.00008 0.00007 3.14137 D31 -1.05296 0.00000 -0.00001 0.00008 0.00007 -1.05289 D32 1.05222 0.00000 -0.00001 0.00008 0.00007 1.05229 D33 1.05355 -0.00000 -0.00001 0.00005 0.00004 1.05359 D34 -3.14070 -0.00000 -0.00001 0.00005 0.00004 -3.14066 D35 -1.03552 -0.00000 -0.00001 0.00005 0.00004 -1.03548 D36 -1.05394 0.00000 -0.00001 0.00008 0.00007 -1.05387 D37 1.03499 0.00000 -0.00001 0.00008 0.00007 1.03506 D38 3.14017 0.00000 -0.00001 0.00008 0.00007 3.14024 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.708226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3532 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4575 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3586 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4551 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4517 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0895 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0979 -DE/DX = 0.0 ! ! R11 R(8,9) 1.216 -DE/DX = 0.0 ! ! R12 R(8,10) 1.362 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0984 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0904 -DE/DX = 0.0 ! ! R22 R(19,22) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.9736 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.3441 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.6823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.4194 -DE/DX = 0.0 ! ! A6 A(3,2,23) 114.7798 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8393 -DE/DX = -0.0001 ! ! A8 A(2,3,19) 119.5875 -DE/DX = -0.0001 ! ! A9 A(4,3,19) 116.1235 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 109.9757 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.5926 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.9176 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.4831 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.4289 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3632 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6389 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9349 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.4248 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9093 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.69 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8843 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8852 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8856 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9031 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5267 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7678 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0267 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.036 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2818 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2837 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.356 -DE/DX = 0.0 ! ! A32 A(3,19,20) 112.1683 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.9241 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.1965 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.452 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.6046 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.4138 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.0713 -DE/DX = 0.0004 ! ! D2 D(8,1,2,23) 2.6015 -DE/DX = -0.0004 ! ! D3 D(18,1,2,3) 2.8938 -DE/DX = 0.0004 ! ! D4 D(18,1,2,23) -177.4335 -DE/DX = -0.0004 ! ! D5 D(2,1,8,9) 0.5835 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.9905 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.3836 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 1.0424 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -156.0 -DE/DX = -0.0016 ! ! D10 D(1,2,3,19) -3.0421 -DE/DX = -0.001 ! ! D11 D(23,2,3,4) 24.3199 -DE/DX = -0.0007 ! ! D12 D(23,2,3,19) 177.2778 -DE/DX = -0.0002 ! ! D13 D(2,3,4,5) -150.4742 -DE/DX = 0.0002 ! ! D14 D(2,3,4,6) -31.3024 -DE/DX = 0.0002 ! ! D15 D(2,3,4,7) 88.9405 -DE/DX = 0.0002 ! ! D16 D(19,3,4,5) 55.6516 -DE/DX = -0.0002 ! ! D17 D(19,3,4,6) 174.8233 -DE/DX = -0.0002 ! ! D18 D(19,3,4,7) -64.9338 -DE/DX = -0.0002 ! ! D19 D(2,3,19,20) -71.0537 -DE/DX = -0.0002 ! ! D20 D(2,3,19,21) 49.6916 -DE/DX = -0.0002 ! ! D21 D(2,3,19,22) 168.5058 -DE/DX = -0.0002 ! ! D22 D(4,3,19,20) 82.6145 -DE/DX = 0.0002 ! ! D23 D(4,3,19,21) -156.6402 -DE/DX = 0.0002 ! ! D24 D(4,3,19,22) -37.8261 -DE/DX = 0.0002 ! ! D25 D(1,8,10,11) 179.5229 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0721 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.6592 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.8329 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.1297 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9831 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.33 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2879 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.364 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9491 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3312 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3864 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3005 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04351867 RMS(Int)= 0.01578894 Iteration 2 RMS(Cart)= 0.00257729 RMS(Int)= 0.01575904 Iteration 3 RMS(Cart)= 0.00002789 RMS(Int)= 0.01575903 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.01575903 Iteration 1 RMS(Cart)= 0.02508017 RMS(Int)= 0.00863106 Iteration 2 RMS(Cart)= 0.01377418 RMS(Int)= 0.00963604 Iteration 3 RMS(Cart)= 0.00753590 RMS(Int)= 0.01088681 Iteration 4 RMS(Cart)= 0.00411473 RMS(Int)= 0.01171314 Iteration 5 RMS(Cart)= 0.00224422 RMS(Int)= 0.01219710 Iteration 6 RMS(Cart)= 0.00122328 RMS(Int)= 0.01246951 Iteration 7 RMS(Cart)= 0.00066655 RMS(Int)= 0.01262031 Iteration 8 RMS(Cart)= 0.00036313 RMS(Int)= 0.01270313 Iteration 9 RMS(Cart)= 0.00019781 RMS(Int)= 0.01274845 Iteration 10 RMS(Cart)= 0.00010775 RMS(Int)= 0.01277319 Iteration 11 RMS(Cart)= 0.00005869 RMS(Int)= 0.01278669 Iteration 12 RMS(Cart)= 0.00003197 RMS(Int)= 0.01279404 Iteration 13 RMS(Cart)= 0.00001741 RMS(Int)= 0.01279805 Iteration 14 RMS(Cart)= 0.00000948 RMS(Int)= 0.01280023 Iteration 15 RMS(Cart)= 0.00000517 RMS(Int)= 0.01280142 Iteration 16 RMS(Cart)= 0.00000281 RMS(Int)= 0.01280207 Iteration 17 RMS(Cart)= 0.00000153 RMS(Int)= 0.01280242 Iteration 18 RMS(Cart)= 0.00000083 RMS(Int)= 0.01280261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038912 -0.102021 -0.006438 2 6 0 0.840827 0.611626 0.817613 3 7 0 1.459217 0.185161 1.949781 4 6 0 1.599779 1.095041 3.077733 5 1 0 2.483318 0.830764 3.662598 6 1 0 1.720442 2.114470 2.712178 7 1 0 0.723537 1.066061 3.739645 8 6 0 -0.535554 0.553688 -1.174449 9 8 0 -0.365676 1.708750 -1.515192 10 8 0 -1.329223 -0.304964 -1.873265 11 6 0 -1.962852 0.238196 -3.048501 12 6 0 -2.784812 -0.865875 -3.679855 13 1 0 -3.281974 -0.489442 -4.576987 14 1 0 -2.153507 -1.709367 -3.966571 15 1 0 -3.550247 -1.227923 -2.990434 16 1 0 -2.581142 1.089224 -2.755278 17 1 0 -1.191438 0.610082 -3.726011 18 1 0 -0.202030 -1.142766 0.154000 19 6 0 1.378567 -1.208521 2.347981 20 1 0 0.367953 -1.487878 2.676045 21 1 0 1.660275 -1.850722 1.512479 22 1 0 2.073026 -1.387351 3.169293 23 1 0 0.937350 1.673769 0.616945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353301 0.000000 3 N 2.434448 1.358706 0.000000 4 C 3.658057 2.432661 1.455993 0.000000 5 H 4.506333 3.292375 2.097457 1.092039 0.000000 6 H 3.889891 2.573254 2.090866 1.089691 1.770079 7 H 3.983248 2.959482 2.126222 1.098530 1.777113 8 C 1.457468 2.422002 3.725015 4.788921 5.708536 9 O 2.391426 2.846279 4.202093 5.033350 5.974707 10 O 2.323364 3.576323 4.757237 5.920427 6.816973 11 C 3.657452 4.790294 6.057739 7.138437 8.072077 12 C 4.695836 5.962842 7.128061 8.290647 9.194748 13 H 5.662887 6.878339 8.095226 9.216119 10.142598 14 H 4.803427 6.102578 7.186392 8.460146 9.282059 15 H 4.801453 6.096450 7.176159 8.291055 9.214387 16 H 3.979933 4.970264 6.267329 7.176640 8.179529 17 H 3.981968 4.977412 6.278626 7.370008 8.254943 18 H 1.080251 2.146118 2.783516 4.099086 4.839026 19 C 2.926142 2.438057 1.451694 2.426493 2.665966 20 H 3.037200 2.843466 2.125412 2.889675 3.290008 21 H 2.827345 2.686539 2.092003 3.336345 3.534229 22 H 3.984340 3.323345 2.082490 2.528757 2.309052 23 H 2.085480 1.085233 2.065127 2.613277 3.518050 6 7 8 9 10 6 H 0.000000 7 H 1.774449 0.000000 8 C 4.757250 5.098642 0.000000 9 O 4.731506 5.404881 1.216195 0.000000 10 O 6.015015 6.131744 1.362182 2.260903 0.000000 11 C 7.090309 7.347175 2.376718 2.657921 1.441419 12 C 8.368862 8.431480 3.653954 4.143269 2.386865 13 H 9.216097 9.361093 4.495354 4.765651 3.340266 14 H 8.615967 8.681367 3.941464 4.570462 2.652116 15 H 8.454084 8.295876 3.944656 4.576230 2.651955 16 H 7.031915 7.287350 2.640123 2.613411 2.070992 17 H 7.224438 7.720820 2.635116 2.603205 2.070981 18 H 4.566153 4.311894 2.180360 3.308190 2.466228 19 C 3.360325 2.745817 4.379127 5.145576 5.095828 20 H 3.848044 2.789317 4.450913 5.321946 4.997591 21 H 4.143145 3.787528 4.221662 5.093241 4.773859 22 H 3.549087 2.857560 5.425902 6.121887 6.178532 23 H 2.279792 3.188461 2.575484 2.499021 3.905622 11 12 13 14 15 11 C 0.000000 12 C 1.514330 0.000000 13 H 2.146114 1.092574 0.000000 14 H 2.161528 1.091894 1.770385 0.000000 15 H 2.161643 1.091912 1.770445 1.770738 0.000000 16 H 1.092021 2.172264 2.510373 3.079320 2.522624 17 H 1.091970 2.172422 2.510667 2.522556 3.079499 18 H 3.906861 4.630969 5.682880 4.594388 4.594048 19 C 6.509999 7.333889 8.378120 7.252583 7.265828 20 H 6.417353 7.122098 8.180790 7.108528 6.894118 21 H 6.188148 6.905726 7.959931 6.677192 6.914741 22 H 7.588919 8.413166 9.459763 8.299869 8.341994 23 H 4.889534 6.226296 7.032717 6.481329 6.447598 16 17 18 19 20 16 H 0.000000 17 H 1.761583 0.000000 18 H 4.371024 4.371028 0.000000 19 C 6.855813 6.841463 2.704840 0.000000 20 H 6.696110 6.915162 2.608581 1.098638 0.000000 21 H 6.696764 6.452100 2.411399 1.090800 1.776411 22 H 7.930653 7.886170 3.785194 1.090325 1.777828 23 H 4.908499 4.952215 3.073332 3.390981 3.815773 21 22 23 21 H 0.000000 22 H 1.769211 0.000000 23 H 3.707646 4.144237 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8233853 0.4838663 0.4388829 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.3634565786 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.67D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.037250 -0.002196 -0.023462 Rot= 0.999966 0.004485 -0.000643 0.006820 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) = -479.923007432 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005249863 -0.001345018 -0.002227840 2 6 -0.012268459 0.003449564 0.006600689 3 7 0.004075940 -0.004943617 0.006422559 4 6 0.002853323 0.005495797 -0.003787307 5 1 -0.000264609 0.000038375 -0.000306802 6 1 -0.000144801 0.000614580 0.000339454 7 1 -0.000118203 -0.000203577 -0.000768817 8 6 0.000480622 0.000276717 -0.001881992 9 8 -0.000208914 -0.000719933 0.000459978 10 8 0.000155082 0.000276430 0.000439967 11 6 -0.000255524 0.000076668 -0.000102492 12 6 0.000027105 -0.000030799 0.000073479 13 1 0.000009695 0.000001089 0.000012390 14 1 -0.000060180 0.000099313 0.000042027 15 1 0.000091373 0.000048245 -0.000074953 16 1 0.000056064 -0.000091500 -0.000058750 17 1 -0.000056835 -0.000055626 0.000118954 18 1 0.000640621 -0.000283295 -0.000049419 19 6 -0.001770179 -0.002383618 -0.004453963 20 1 -0.000045187 -0.000183245 0.000404154 21 1 -0.000528389 -0.000315931 -0.000101520 22 1 -0.000219605 0.000180184 -0.000481023 23 1 0.002301195 -0.000000803 -0.000618774 ------------------------------------------------------------------- Cartesian Forces: Max 0.012268459 RMS 0.002459621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010215291 RMS 0.001623032 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00219 0.00246 0.00252 0.00573 0.00765 Eigenvalues --- 0.00877 0.01739 0.02161 0.02421 0.02685 Eigenvalues --- 0.05378 0.05480 0.05679 0.05810 0.06781 Eigenvalues --- 0.07264 0.07363 0.07529 0.07703 0.10908 Eigenvalues --- 0.11818 0.12989 0.13631 0.13906 0.14892 Eigenvalues --- 0.15994 0.16034 0.16141 0.16256 0.16859 Eigenvalues --- 0.18026 0.18370 0.18685 0.20834 0.20932 Eigenvalues --- 0.22059 0.22806 0.25132 0.26951 0.28344 Eigenvalues --- 0.30158 0.32393 0.32892 0.33498 0.34295 Eigenvalues --- 0.34510 0.34531 0.34564 0.34620 0.34676 Eigenvalues --- 0.34793 0.35046 0.35200 0.35468 0.36027 Eigenvalues --- 0.36310 0.37685 0.37997 0.48323 0.52327 Eigenvalues --- 0.59620 0.895461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40118555D-03 EMin= 2.19336005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03351821 RMS(Int)= 0.00104529 Iteration 2 RMS(Cart)= 0.00136272 RMS(Int)= 0.00040685 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00040685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040685 Iteration 1 RMS(Cart)= 0.00024617 RMS(Int)= 0.00008384 Iteration 2 RMS(Cart)= 0.00013371 RMS(Int)= 0.00009367 Iteration 3 RMS(Cart)= 0.00007263 RMS(Int)= 0.00010575 Iteration 4 RMS(Cart)= 0.00003945 RMS(Int)= 0.00011368 Iteration 5 RMS(Cart)= 0.00002142 RMS(Int)= 0.00011830 Iteration 6 RMS(Cart)= 0.00001164 RMS(Int)= 0.00012089 Iteration 7 RMS(Cart)= 0.00000632 RMS(Int)= 0.00012232 Iteration 8 RMS(Cart)= 0.00000343 RMS(Int)= 0.00012311 Iteration 9 RMS(Cart)= 0.00000186 RMS(Int)= 0.00012353 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00012377 Iteration 11 RMS(Cart)= 0.00000055 RMS(Int)= 0.00012389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55737 -0.00073 0.00000 -0.00420 -0.00420 2.55317 R2 2.75422 0.00063 0.00000 0.00429 0.00429 2.75851 R3 2.04138 0.00012 0.00000 -0.00025 -0.00025 2.04113 R4 2.56758 0.00000 0.00000 0.01057 0.01057 2.57815 R5 2.05079 0.00032 0.00000 0.00061 0.00061 2.05140 R6 2.75143 0.00044 0.00000 0.00319 0.00319 2.75462 R7 2.74330 0.00147 0.00000 0.00343 0.00343 2.74673 R8 2.06366 -0.00039 0.00000 -0.00147 -0.00147 2.06218 R9 2.05922 0.00044 0.00000 0.00035 0.00035 2.05956 R10 2.07592 -0.00036 0.00000 -0.00073 -0.00073 2.07519 R11 2.29828 -0.00084 0.00000 -0.00189 -0.00189 2.29638 R12 2.57415 -0.00042 0.00000 -0.00213 -0.00213 2.57202 R13 2.72389 0.00009 0.00000 0.00122 0.00122 2.72511 R14 2.86167 -0.00015 0.00000 -0.00069 -0.00069 2.86098 R15 2.06362 -0.00012 0.00000 -0.00048 -0.00048 2.06314 R16 2.06352 -0.00013 0.00000 -0.00053 -0.00053 2.06299 R17 2.06467 -0.00001 0.00000 -0.00009 -0.00009 2.06458 R18 2.06338 -0.00012 0.00000 -0.00040 -0.00040 2.06298 R19 2.06341 -0.00013 0.00000 -0.00038 -0.00038 2.06303 R20 2.07613 0.00021 0.00000 0.00071 0.00071 2.07683 R21 2.06131 0.00013 0.00000 -0.00144 -0.00144 2.05987 R22 2.06042 -0.00053 0.00000 -0.00055 -0.00055 2.05987 A1 2.07636 0.00056 0.00000 0.00346 0.00343 2.07979 A2 2.15290 -0.00061 0.00000 -0.00136 -0.00139 2.15151 A3 2.05393 0.00005 0.00000 -0.00210 -0.00213 2.05180 A4 2.22884 -0.00055 0.00000 0.00280 0.00187 2.23071 A5 2.04455 0.00148 0.00000 0.00893 0.00800 2.05254 A6 2.00512 -0.00053 0.00000 -0.00452 -0.00545 1.99967 A7 2.08670 -0.00459 0.00000 -0.03915 -0.03993 2.04677 A8 2.09973 -0.00525 0.00000 -0.03302 -0.03389 2.06584 A9 1.97448 0.01022 0.00000 0.02954 0.02713 2.00161 A10 1.91961 -0.00002 0.00000 -0.00091 -0.00091 1.91870 A11 1.91286 0.00093 0.00000 0.00072 0.00072 1.91358 A12 1.95336 -0.00115 0.00000 -0.00295 -0.00295 1.95040 A13 1.89281 -0.00012 0.00000 0.00114 0.00114 1.89395 A14 1.89259 0.00050 0.00000 0.00234 0.00234 1.89493 A15 1.89140 -0.00013 0.00000 -0.00020 -0.00020 1.89120 A16 2.21025 -0.00014 0.00000 -0.00123 -0.00123 2.20901 A17 1.93605 -0.00002 0.00000 -0.00116 -0.00116 1.93489 A18 2.13686 0.00016 0.00000 0.00235 0.00235 2.13921 A19 2.02291 0.00004 0.00000 0.00037 0.00037 2.02328 A20 1.87947 0.00004 0.00000 -0.00009 -0.00009 1.87938 A21 1.90035 0.00002 0.00000 -0.00089 -0.00089 1.89947 A22 1.90039 -0.00006 0.00000 -0.00065 -0.00065 1.89974 A23 1.95283 -0.00003 0.00000 0.00042 0.00042 1.95325 A24 1.95311 0.00002 0.00000 0.00079 0.00079 1.95390 A25 1.87672 0.00000 0.00000 0.00035 0.00035 1.87707 A26 1.91573 -0.00000 0.00000 -0.00033 -0.00033 1.91539 A27 1.93785 -0.00002 0.00000 0.00005 0.00005 1.93790 A28 1.93799 -0.00001 0.00000 0.00026 0.00026 1.93825 A29 1.88981 0.00001 0.00000 -0.00004 -0.00004 1.88978 A30 1.88988 0.00001 0.00000 -0.00005 -0.00005 1.88983 A31 1.89121 0.00001 0.00000 0.00011 0.00011 1.89132 A32 1.95749 0.00023 0.00000 0.00152 0.00152 1.95901 A33 1.91853 0.00043 0.00000 -0.00194 -0.00195 1.91658 A34 1.90572 -0.00029 0.00000 -0.00217 -0.00217 1.90356 A35 1.89292 -0.00033 0.00000 0.00088 0.00088 1.89380 A36 1.89574 -0.00012 0.00000 0.00008 0.00008 1.89583 A37 1.89222 0.00007 0.00000 0.00170 0.00170 1.89392 D1 3.13496 0.00264 0.00000 0.05184 0.05168 -3.09655 D2 0.10318 -0.00207 0.00000 -0.03218 -0.03202 0.07117 D3 -0.00726 0.00216 0.00000 0.03830 0.03814 0.03088 D4 -3.03903 -0.00255 0.00000 -0.04573 -0.04556 -3.08459 D5 0.01019 -0.00037 0.00000 0.00136 0.00136 0.01156 D6 -3.12397 0.00016 0.00000 0.00644 0.00643 -3.11754 D7 -3.13081 0.00008 0.00000 0.01413 0.01413 -3.11668 D8 0.01821 0.00062 0.00000 0.01921 0.01921 0.03741 D9 -2.51328 -0.00698 0.00000 0.00000 0.00000 -2.51328 D10 0.08220 -0.00312 0.00000 -0.07878 -0.07668 0.00552 D11 0.52060 -0.00225 0.00000 0.08313 0.08226 0.60286 D12 3.11608 0.00161 0.00000 0.00435 0.00558 3.12165 D13 -2.65311 -0.00050 0.00000 -0.08659 -0.08698 -2.74009 D14 -0.57371 -0.00008 0.00000 -0.08530 -0.08569 -0.65941 D15 1.52514 -0.00036 0.00000 -0.08698 -0.08737 1.43777 D16 0.99780 0.00011 0.00000 0.00362 0.00401 1.00181 D17 3.07720 0.00052 0.00000 0.00491 0.00529 3.08250 D18 -1.10713 0.00025 0.00000 0.00323 0.00362 -1.10351 D19 -1.21259 -0.00022 0.00000 -0.00083 -0.00034 -1.21293 D20 0.89476 -0.00019 0.00000 -0.00005 0.00044 0.89520 D21 2.96844 -0.00002 0.00000 -0.00045 0.00004 2.96848 D22 1.41547 -0.00057 0.00000 -0.09357 -0.09406 1.32141 D23 -2.76037 -0.00054 0.00000 -0.09279 -0.09328 -2.85365 D24 -0.68669 -0.00037 0.00000 -0.09319 -0.09368 -0.78037 D25 3.13329 -0.00039 0.00000 -0.00584 -0.00584 3.12744 D26 -0.00124 0.00012 0.00000 -0.00100 -0.00099 -0.00224 D27 3.13564 0.00000 0.00000 -0.00112 -0.00112 3.13452 D28 -1.02682 0.00000 0.00000 -0.00119 -0.00119 -1.02801 D29 1.01456 -0.00001 0.00000 -0.00163 -0.00163 1.01293 D30 3.14137 0.00003 0.00000 -0.00025 -0.00025 3.14111 D31 -1.05297 0.00003 0.00000 -0.00049 -0.00049 -1.05346 D32 1.05234 0.00002 0.00000 -0.00013 -0.00013 1.05221 D33 1.05367 -0.00001 0.00000 0.00065 0.00065 1.05432 D34 -3.14066 -0.00001 0.00000 0.00042 0.00042 -3.14024 D35 -1.03535 -0.00001 0.00000 0.00077 0.00077 -1.03458 D36 -1.05392 -0.00001 0.00000 -0.00065 -0.00065 -1.05457 D37 1.03493 -0.00001 0.00000 -0.00088 -0.00088 1.03405 D38 3.14024 -0.00001 0.00000 -0.00053 -0.00053 3.13971 Item Value Threshold Converged? Maximum Force 0.008424 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.133995 0.001800 NO RMS Displacement 0.033525 0.001200 NO Predicted change in Energy=-7.445277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041843 -0.092975 0.008240 2 6 0 0.833301 0.621829 0.837736 3 7 0 1.494577 0.182827 1.947379 4 6 0 1.596061 1.103998 3.072538 5 1 0 2.446874 0.832837 3.699785 6 1 0 1.747656 2.118112 2.703187 7 1 0 0.688387 1.093070 3.690537 8 6 0 -0.531647 0.559114 -1.165101 9 8 0 -0.366310 1.714118 -1.504696 10 8 0 -1.320762 -0.303618 -1.861852 11 6 0 -1.959491 0.235145 -3.037145 12 6 0 -2.774408 -0.874441 -3.667077 13 1 0 -3.275065 -0.501349 -4.563604 14 1 0 -2.137802 -1.713412 -3.954531 15 1 0 -3.536524 -1.241604 -2.977003 16 1 0 -2.582833 1.081724 -2.742699 17 1 0 -1.190991 0.612170 -3.714674 18 1 0 -0.183972 -1.138359 0.159352 19 6 0 1.367584 -1.216801 2.318322 20 1 0 0.359058 -1.461457 2.680051 21 1 0 1.589368 -1.848568 1.458168 22 1 0 2.084735 -1.442461 3.107594 23 1 0 0.955109 1.680102 0.628799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351079 0.000000 3 N 2.438599 1.364301 0.000000 4 C 3.638443 2.410110 1.457682 0.000000 5 H 4.502089 3.292334 2.097691 1.091260 0.000000 6 H 3.880907 2.560236 2.092993 1.089875 1.770323 7 H 3.922249 2.895089 2.125343 1.098142 1.777662 8 C 1.459740 2.424536 3.732923 4.773010 5.710834 9 O 2.391892 2.849413 4.210057 5.017392 5.981412 10 O 2.323425 3.575502 4.761618 5.902326 6.813106 11 C 3.658875 4.792069 6.064553 7.122155 8.072144 12 C 4.695734 5.962192 7.131912 8.272705 9.189518 13 H 5.663073 6.878566 8.100030 9.198678 10.139242 14 H 4.804188 6.103002 7.184876 8.441518 9.278534 15 H 4.799555 6.092618 7.182654 8.272982 9.202383 16 H 3.979510 4.970009 6.279341 7.161050 8.177132 17 H 3.984620 4.982198 6.281358 7.353626 8.261777 18 H 1.080118 2.143201 2.785695 4.084524 4.831317 19 C 2.890857 2.420362 1.453508 2.450950 2.697096 20 H 3.018600 2.821190 2.128351 2.875027 3.265366 21 H 2.753041 2.656959 2.091621 3.365098 3.598625 22 H 3.949749 3.313553 2.082293 2.593161 2.378826 23 H 2.088767 1.085557 2.066764 2.591250 3.517694 6 7 8 9 10 6 H 0.000000 7 H 1.774154 0.000000 8 C 4.752825 5.034959 0.000000 9 O 4.726346 5.337466 1.215193 0.000000 10 O 6.009953 6.067655 1.361055 2.260486 0.000000 11 C 7.088012 7.280728 2.376603 2.659696 1.442066 12 C 8.365686 8.366393 3.653073 4.144329 2.386999 13 H 9.213877 9.294190 4.494524 4.767186 3.340338 14 H 8.608284 8.620368 3.940181 4.570321 2.652240 15 H 8.454277 8.231444 3.943965 4.577579 2.651977 16 H 7.034550 7.217169 2.639942 2.616399 2.070721 17 H 7.217510 7.655095 2.633984 2.603534 2.070859 18 H 4.561456 4.267265 2.180933 3.307405 2.464619 19 C 3.378494 2.771243 4.346860 5.119780 5.053213 20 H 3.839538 2.766794 4.434102 5.303070 4.979083 21 H 4.160490 3.801115 4.144536 5.029510 4.677419 22 H 3.599283 2.952715 5.395153 6.102854 6.131049 23 H 2.263419 3.128895 2.585563 2.509803 3.913831 11 12 13 14 15 11 C 0.000000 12 C 1.513963 0.000000 13 H 2.145515 1.092527 0.000000 14 H 2.161080 1.091682 1.770151 0.000000 15 H 2.161351 1.091711 1.770209 1.770477 0.000000 16 H 1.091765 2.172040 2.510179 3.078859 2.522356 17 H 1.091689 2.172438 2.510770 2.522363 3.079312 18 H 3.905967 4.628345 5.680401 4.590443 4.592057 19 C 6.469822 7.286859 8.332284 7.202988 7.217434 20 H 6.398474 7.102763 8.160833 7.093340 6.872129 21 H 6.094596 6.801441 7.857445 6.573231 6.805433 22 H 7.545061 8.356440 9.405340 8.232669 8.286206 23 H 4.901218 6.236148 7.043731 6.487599 6.458555 16 17 18 19 20 16 H 0.000000 17 H 1.761375 0.000000 18 H 4.370949 4.368812 0.000000 19 C 6.819306 6.803564 2.659817 0.000000 20 H 6.672984 6.898920 2.598691 1.099012 0.000000 21 H 6.606145 6.367411 2.309990 1.090038 1.776659 22 H 7.898330 7.841889 3.732511 1.090036 1.777952 23 H 4.923625 4.961047 3.075972 3.378857 3.798987 21 22 23 21 H 0.000000 22 H 1.769440 0.000000 23 H 3.679898 4.143775 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7954595 0.4867870 0.4409683 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.7798035648 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.62D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.007479 0.002516 0.006668 Rot= 0.999999 -0.000697 -0.000449 -0.001157 Ang= -0.16 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 Symmetry not 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) = -479.923677102 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003620529 -0.000966797 -0.002365888 2 6 -0.004178293 0.002553689 0.002459109 3 7 -0.002819938 -0.003005419 0.000921390 4 6 0.003104509 0.001501808 -0.001125377 5 1 0.000038110 -0.000099514 -0.000034590 6 1 0.000061863 0.000074497 -0.000017673 7 1 -0.000026913 0.000009444 -0.000041843 8 6 -0.000282905 0.000138177 0.000094076 9 8 -0.000004851 -0.000109740 -0.000108054 10 8 0.000096885 0.000097649 -0.000029713 11 6 0.000009619 -0.000042272 0.000103904 12 6 -0.000011527 0.000020355 -0.000053147 13 1 -0.000011927 -0.000005083 -0.000015059 14 1 0.000011118 -0.000000461 0.000004198 15 1 0.000015579 0.000020844 0.000010234 16 1 -0.000025514 0.000025496 -0.000017946 17 1 0.000002820 -0.000013435 -0.000027497 18 1 0.000040192 -0.000006160 -0.000023292 19 6 0.000276275 -0.000071909 0.000064154 20 1 0.000024259 -0.000025548 0.000116413 21 1 0.000063096 -0.000001598 0.000044879 22 1 0.000004173 -0.000122885 0.000081538 23 1 -0.000007161 0.000028861 -0.000039816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178293 RMS 0.001083403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003999218 RMS 0.000616509 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 19 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.70D-04 DEPred=-7.45D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0010D+00 8.1225D-01 Trust test= 8.99D-01 RLast= 2.71D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00250 0.00254 0.00573 0.00767 Eigenvalues --- 0.00958 0.01741 0.02161 0.02446 0.02708 Eigenvalues --- 0.05373 0.05480 0.05677 0.05811 0.06782 Eigenvalues --- 0.07274 0.07377 0.07540 0.07713 0.10915 Eigenvalues --- 0.11836 0.12999 0.13631 0.13916 0.14900 Eigenvalues --- 0.15974 0.16020 0.16063 0.16252 0.16774 Eigenvalues --- 0.17988 0.18188 0.18618 0.20322 0.20807 Eigenvalues --- 0.22008 0.22768 0.25057 0.26940 0.28343 Eigenvalues --- 0.30152 0.32392 0.32874 0.33474 0.34301 Eigenvalues --- 0.34510 0.34524 0.34561 0.34620 0.34672 Eigenvalues --- 0.34791 0.35030 0.35202 0.35454 0.36017 Eigenvalues --- 0.36312 0.37654 0.37838 0.48338 0.52399 Eigenvalues --- 0.59752 0.895341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39157340D-05 EMin= 2.19136536D-03 Quartic linear search produced a step of -0.03350. Iteration 1 RMS(Cart)= 0.00710352 RMS(Int)= 0.00003577 Iteration 2 RMS(Cart)= 0.00004187 RMS(Int)= 0.00001210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000333 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55317 -0.00009 0.00014 -0.00053 -0.00039 2.55278 R2 2.75851 0.00017 -0.00014 0.00063 0.00049 2.75899 R3 2.04113 -0.00001 0.00001 0.00010 0.00011 2.04124 R4 2.57815 0.00092 -0.00035 0.00183 0.00148 2.57963 R5 2.05140 0.00004 -0.00002 0.00020 0.00018 2.05158 R6 2.75462 0.00022 -0.00011 0.00063 0.00053 2.75515 R7 2.74673 0.00026 -0.00011 0.00027 0.00015 2.74689 R8 2.06218 0.00003 0.00005 0.00002 0.00007 2.06225 R9 2.05956 0.00008 -0.00001 0.00022 0.00021 2.05977 R10 2.07519 -0.00000 0.00002 0.00005 0.00007 2.07526 R11 2.29638 -0.00007 0.00006 -0.00027 -0.00021 2.29618 R12 2.57202 -0.00010 0.00007 -0.00018 -0.00011 2.57191 R13 2.72511 0.00000 -0.00004 -0.00006 -0.00010 2.72501 R14 2.86098 -0.00001 0.00002 -0.00003 -0.00001 2.86097 R15 2.06314 0.00003 0.00002 0.00008 0.00009 2.06323 R16 2.06299 0.00001 0.00002 0.00005 0.00007 2.06306 R17 2.06458 0.00002 0.00000 0.00003 0.00004 2.06461 R18 2.06298 0.00001 0.00001 0.00000 0.00001 2.06299 R19 2.06303 -0.00001 0.00001 -0.00004 -0.00003 2.06301 R20 2.07683 0.00002 -0.00002 0.00005 0.00003 2.07686 R21 2.05987 -0.00002 0.00005 -0.00019 -0.00014 2.05973 R22 2.05987 0.00009 0.00002 0.00036 0.00038 2.06025 A1 2.07979 -0.00002 -0.00011 0.00021 0.00010 2.07988 A2 2.15151 0.00001 0.00005 -0.00016 -0.00012 2.15140 A3 2.05180 0.00001 0.00007 -0.00003 0.00005 2.05185 A4 2.23071 0.00019 -0.00006 0.00047 0.00043 2.23114 A5 2.05254 -0.00008 -0.00027 0.00005 -0.00019 2.05235 A6 1.99967 -0.00007 0.00018 -0.00052 -0.00030 1.99937 A7 2.04677 -0.00052 0.00134 -0.00144 -0.00009 2.04668 A8 2.06584 0.00028 0.00114 0.00323 0.00439 2.07023 A9 2.00161 0.00098 -0.00091 0.00154 0.00069 2.00231 A10 1.91870 -0.00016 0.00003 -0.00146 -0.00143 1.91726 A11 1.91358 0.00005 -0.00002 0.00046 0.00043 1.91401 A12 1.95040 -0.00001 0.00010 0.00016 0.00026 1.95066 A13 1.89395 0.00004 -0.00004 0.00005 0.00001 1.89396 A14 1.89493 0.00008 -0.00008 0.00031 0.00023 1.89516 A15 1.89120 0.00002 0.00001 0.00051 0.00051 1.89171 A16 2.20901 0.00008 0.00004 0.00030 0.00034 2.20936 A17 1.93489 0.00008 0.00004 0.00021 0.00025 1.93514 A18 2.13921 -0.00016 -0.00008 -0.00051 -0.00059 2.13863 A19 2.02328 -0.00006 -0.00001 -0.00033 -0.00034 2.02294 A20 1.87938 0.00005 0.00000 0.00027 0.00027 1.87965 A21 1.89947 0.00000 0.00003 0.00028 0.00031 1.89978 A22 1.89974 -0.00001 0.00002 -0.00007 -0.00004 1.89969 A23 1.95325 -0.00002 -0.00001 -0.00013 -0.00014 1.95311 A24 1.95390 -0.00004 -0.00003 -0.00032 -0.00035 1.95355 A25 1.87707 0.00001 -0.00001 -0.00001 -0.00003 1.87704 A26 1.91539 0.00003 0.00001 0.00014 0.00015 1.91555 A27 1.93790 -0.00001 -0.00000 -0.00010 -0.00010 1.93780 A28 1.93825 -0.00004 -0.00001 -0.00023 -0.00023 1.93802 A29 1.88978 -0.00000 0.00000 0.00007 0.00007 1.88984 A30 1.88983 0.00001 0.00000 0.00007 0.00007 1.88990 A31 1.89132 0.00002 -0.00000 0.00006 0.00006 1.89138 A32 1.95901 0.00005 -0.00005 0.00074 0.00069 1.95970 A33 1.91658 0.00001 0.00007 -0.00019 -0.00013 1.91645 A34 1.90356 0.00013 0.00007 0.00049 0.00056 1.90412 A35 1.89380 0.00003 -0.00003 0.00075 0.00072 1.89452 A36 1.89583 -0.00013 -0.00000 -0.00148 -0.00148 1.89434 A37 1.89392 -0.00008 -0.00006 -0.00036 -0.00041 1.89350 D1 -3.09655 0.00096 -0.00173 -0.00293 -0.00465 -3.10121 D2 0.07117 -0.00117 0.00107 -0.00284 -0.00177 0.06940 D3 0.03088 0.00101 -0.00128 -0.00122 -0.00249 0.02839 D4 -3.08459 -0.00112 0.00153 -0.00113 0.00040 -3.08419 D5 0.01156 0.00008 -0.00005 0.00345 0.00340 0.01496 D6 -3.11754 -0.00002 -0.00022 0.00243 0.00221 -3.11532 D7 -3.11668 0.00004 -0.00047 0.00184 0.00136 -3.11531 D8 0.03741 -0.00007 -0.00064 0.00081 0.00017 0.03758 D9 -2.51328 -0.00400 -0.00000 0.00000 0.00000 -2.51327 D10 0.00552 -0.00246 0.00257 0.00599 0.00850 0.01402 D11 0.60286 -0.00193 -0.00276 -0.00008 -0.00281 0.60005 D12 3.12165 -0.00039 -0.00019 0.00591 0.00569 3.12734 D13 -2.74009 0.00060 0.00291 -0.01226 -0.00934 -2.74943 D14 -0.65941 0.00057 0.00287 -0.01281 -0.00993 -0.66934 D15 1.43777 0.00062 0.00293 -0.01176 -0.00883 1.42895 D16 1.00181 -0.00066 -0.00013 -0.01868 -0.01882 0.98299 D17 3.08250 -0.00069 -0.00018 -0.01923 -0.01942 3.06308 D18 -1.10351 -0.00065 -0.00012 -0.01819 -0.01832 -1.12182 D19 -1.21293 -0.00054 0.00001 -0.01599 -0.01600 -1.22893 D20 0.89520 -0.00047 -0.00001 -0.01469 -0.01472 0.88048 D21 2.96848 -0.00049 -0.00000 -0.01494 -0.01496 2.95351 D22 1.32141 0.00045 0.00315 -0.01120 -0.00803 1.31338 D23 -2.85365 0.00052 0.00312 -0.00989 -0.00675 -2.86040 D24 -0.78037 0.00050 0.00314 -0.01015 -0.00699 -0.78736 D25 3.12744 0.00006 0.00020 0.00074 0.00094 3.12838 D26 -0.00224 -0.00004 0.00003 -0.00024 -0.00021 -0.00244 D27 3.13452 -0.00001 0.00004 -0.00009 -0.00005 3.13447 D28 -1.02801 0.00000 0.00004 0.00008 0.00012 -1.02789 D29 1.01293 0.00001 0.00005 0.00018 0.00024 1.01317 D30 3.14111 0.00001 0.00001 0.00034 0.00034 3.14146 D31 -1.05346 0.00002 0.00002 0.00045 0.00046 -1.05299 D32 1.05221 0.00001 0.00000 0.00030 0.00031 1.05252 D33 1.05432 -0.00002 -0.00002 -0.00010 -0.00013 1.05420 D34 -3.14024 -0.00001 -0.00001 0.00001 -0.00001 -3.14025 D35 -1.03458 -0.00002 -0.00003 -0.00014 -0.00016 -1.03474 D36 -1.05457 0.00001 0.00002 0.00023 0.00025 -1.05431 D37 1.03405 0.00001 0.00003 0.00034 0.00037 1.03442 D38 3.13971 0.00000 0.00002 0.00020 0.00022 3.13993 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.028176 0.001800 NO RMS Displacement 0.007105 0.001200 NO Predicted change in Energy=-7.297542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042545 -0.094702 0.006374 2 6 0 0.832986 0.620005 0.836586 3 7 0 1.491175 0.182023 1.949425 4 6 0 1.591201 1.105615 3.073090 5 1 0 2.434647 0.827632 3.707325 6 1 0 1.755364 2.117503 2.702684 7 1 0 0.678564 1.104126 3.683900 8 6 0 -0.531640 0.557953 -1.166633 9 8 0 -0.365188 1.712388 -1.507224 10 8 0 -1.321947 -0.303937 -1.862960 11 6 0 -1.959995 0.235722 -3.038145 12 6 0 -2.776644 -0.872447 -3.668316 13 1 0 -3.276530 -0.498610 -4.564985 14 1 0 -2.141320 -1.712488 -3.955509 15 1 0 -3.539435 -1.238195 -2.978257 16 1 0 -2.582101 1.083365 -2.743964 17 1 0 -1.190949 0.611407 -3.715858 18 1 0 -0.183668 -1.140047 0.157572 19 6 0 1.373569 -1.218102 2.321900 20 1 0 0.370262 -1.467220 2.694961 21 1 0 1.589419 -1.849004 1.459696 22 1 0 2.099517 -1.441331 3.104066 23 1 0 0.954913 1.678345 0.627577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350873 0.000000 3 N 2.439376 1.365083 0.000000 4 C 3.639209 2.410945 1.457961 0.000000 5 H 4.502210 3.293868 2.096941 1.091297 0.000000 6 H 3.885574 2.564294 2.093628 1.089986 1.770452 7 H 3.919937 2.892303 2.125797 1.098179 1.777871 8 C 1.459997 2.424653 3.734022 4.773011 5.712009 9 O 2.392238 2.849977 4.211475 5.017461 5.984430 10 O 2.323797 3.575607 4.762783 5.902361 6.813262 11 C 3.659022 4.791864 6.065419 7.121440 8.072460 12 C 4.696388 5.962465 7.133386 8.272687 9.189554 13 H 5.663631 6.878691 8.101346 9.198290 10.139407 14 H 4.804479 6.103376 7.186963 8.442430 9.279586 15 H 4.800643 6.092947 7.183739 8.272586 9.200778 16 H 3.980071 4.969694 6.279482 7.159264 8.176325 17 H 3.984358 4.982081 6.282801 7.353531 8.264100 18 H 1.080175 2.142996 2.786343 4.085756 4.829915 19 C 2.897466 2.424258 1.453589 2.451798 2.688925 20 H 3.036396 2.832698 2.128914 2.872830 3.248524 21 H 2.753641 2.656400 2.091545 3.366425 3.595918 22 H 3.954774 3.315821 2.082920 2.597359 2.371587 23 H 2.088542 1.085649 2.067326 2.591026 3.521104 6 7 8 9 10 6 H 0.000000 7 H 1.774604 0.000000 8 C 4.757541 5.028972 0.000000 9 O 4.731193 5.329838 1.215084 0.000000 10 O 6.014842 6.062371 1.360998 2.259979 0.000000 11 C 7.092398 7.273376 2.376255 2.658509 1.442011 12 C 8.370695 8.360644 3.653013 4.143285 2.387185 13 H 9.218623 9.287391 4.494391 4.765955 3.340543 14 H 8.613043 8.616590 3.940026 4.569302 2.652196 15 H 8.459828 8.225711 3.943978 4.576650 2.652164 16 H 7.039106 7.207621 2.639777 2.615320 2.070932 17 H 7.221272 7.648154 2.633647 2.602326 2.070808 18 H 4.566079 4.267873 2.181240 3.307701 2.465221 19 C 3.378910 2.780436 4.353625 5.125743 5.061083 20 H 3.843021 2.772159 4.452714 5.320635 4.999145 21 H 4.160016 3.807587 4.146074 5.030568 4.680099 22 H 3.597895 2.972316 5.399906 6.106121 6.137706 23 H 2.267080 3.122052 2.585402 2.510219 3.913606 11 12 13 14 15 11 C 0.000000 12 C 1.513958 0.000000 13 H 2.145635 1.092546 0.000000 14 H 2.161009 1.091689 1.770215 0.000000 15 H 2.161169 1.091697 1.770257 1.770508 0.000000 16 H 1.091813 2.171974 2.510178 3.078786 2.522107 17 H 1.091726 2.172213 2.510538 2.522128 3.079037 18 H 3.906493 4.629530 5.681530 4.591027 4.593934 19 C 6.477371 7.295644 8.340879 7.211430 7.227010 20 H 6.418615 7.123767 8.181938 7.113153 6.893735 21 H 6.097130 6.805341 7.861158 6.577347 6.809820 22 H 7.551086 8.364552 9.413020 8.239892 8.296608 23 H 4.900548 6.235844 7.043220 6.487610 6.458128 16 17 18 19 20 16 H 0.000000 17 H 1.761427 0.000000 18 H 4.372065 4.368715 0.000000 19 C 6.826936 6.810167 2.667469 0.000000 20 H 6.693567 6.917851 2.617675 1.099026 0.000000 21 H 6.608413 6.369492 2.311273 1.089965 1.777071 22 H 7.905131 7.845525 3.739723 1.090237 1.777177 23 H 4.922577 4.960696 3.075810 3.381628 3.809262 21 22 23 21 H 0.000000 22 H 1.769280 0.000000 23 H 3.679295 4.144333 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7938995 0.4863547 0.4406710 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6569432051 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.64D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000766 -0.000675 -0.000563 Rot= 1.000000 0.000041 0.000075 0.000049 Ang= 0.01 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 Symmetry not 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) = -479.923683073 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003449752 -0.001045736 -0.002525928 2 6 -0.004069771 0.002249531 0.003332879 3 7 -0.002485671 -0.002554125 0.000537342 4 6 0.003122541 0.001247261 -0.001302936 5 1 0.000002307 0.000007795 -0.000026921 6 1 -0.000010177 0.000031751 -0.000021295 7 1 0.000024135 -0.000005278 -0.000018904 8 6 -0.000030995 -0.000098688 -0.000000511 9 8 0.000039493 0.000097908 0.000018555 10 8 0.000019286 0.000014390 0.000019601 11 6 -0.000007605 -0.000000838 -0.000007913 12 6 -0.000003430 -0.000006496 -0.000001352 13 1 0.000001495 -0.000000009 0.000003084 14 1 -0.000001631 -0.000003812 -0.000000749 15 1 -0.000002575 -0.000003094 -0.000000729 16 1 0.000008035 -0.000001799 -0.000001403 17 1 -0.000004780 -0.000000182 0.000003072 18 1 0.000007987 0.000001805 0.000011292 19 6 -0.000035732 0.000116243 -0.000055359 20 1 -0.000043114 -0.000039642 -0.000017721 21 1 0.000014631 -0.000008823 0.000016819 22 1 0.000003312 0.000019916 -0.000000804 23 1 0.000002508 -0.000018080 0.000039881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069771 RMS 0.001064255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004063663 RMS 0.000611251 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 19 out of 31 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 1 2 3 DE= -5.97D-06 DEPred=-7.30D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 5.0010D+00 1.4637D-01 Trust test= 8.18D-01 RLast= 4.88D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00216 0.00251 0.00291 0.00573 0.00769 Eigenvalues --- 0.00990 0.01740 0.02162 0.02449 0.02674 Eigenvalues --- 0.05374 0.05479 0.05679 0.05811 0.06786 Eigenvalues --- 0.07267 0.07381 0.07545 0.07704 0.10914 Eigenvalues --- 0.11778 0.12961 0.13629 0.13891 0.14923 Eigenvalues --- 0.15967 0.16017 0.16063 0.16253 0.16812 Eigenvalues --- 0.18062 0.18254 0.18666 0.20340 0.20815 Eigenvalues --- 0.21957 0.22764 0.24990 0.26908 0.28342 Eigenvalues --- 0.30245 0.32400 0.32872 0.33485 0.34271 Eigenvalues --- 0.34504 0.34516 0.34559 0.34621 0.34671 Eigenvalues --- 0.34800 0.35045 0.35172 0.35435 0.36046 Eigenvalues --- 0.36323 0.37661 0.38095 0.48360 0.52896 Eigenvalues --- 0.59592 0.896491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.35178018D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66376 0.33624 Iteration 1 RMS(Cart)= 0.00272198 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55278 0.00005 0.00013 -0.00002 0.00011 2.55289 R2 2.75899 -0.00003 -0.00016 0.00006 -0.00010 2.75889 R3 2.04124 -0.00000 -0.00004 0.00003 -0.00001 2.04123 R4 2.57963 -0.00006 -0.00050 0.00038 -0.00012 2.57951 R5 2.05158 -0.00002 -0.00006 -0.00003 -0.00009 2.05149 R6 2.75515 -0.00003 -0.00018 0.00013 -0.00004 2.75510 R7 2.74689 -0.00009 -0.00005 -0.00010 -0.00015 2.74673 R8 2.06225 -0.00002 -0.00002 0.00002 -0.00001 2.06224 R9 2.05977 0.00004 -0.00007 0.00015 0.00008 2.05985 R10 2.07526 -0.00003 -0.00002 -0.00009 -0.00012 2.07514 R11 2.29618 0.00009 0.00007 0.00005 0.00012 2.29630 R12 2.57191 -0.00001 0.00004 -0.00010 -0.00006 2.57185 R13 2.72501 0.00000 0.00004 -0.00000 0.00003 2.72504 R14 2.86097 0.00001 0.00000 0.00003 0.00003 2.86100 R15 2.06323 -0.00001 -0.00003 0.00000 -0.00003 2.06320 R16 2.06306 -0.00001 -0.00002 0.00001 -0.00001 2.06305 R17 2.06461 -0.00000 -0.00001 0.00000 -0.00001 2.06460 R18 2.06299 0.00000 -0.00000 0.00001 0.00001 2.06300 R19 2.06301 0.00000 0.00001 -0.00000 0.00000 2.06301 R20 2.07686 0.00004 -0.00001 0.00009 0.00008 2.07694 R21 2.05973 -0.00001 0.00005 0.00004 0.00009 2.05982 R22 2.06025 -0.00000 -0.00013 0.00005 -0.00008 2.06017 A1 2.07988 -0.00003 -0.00003 -0.00009 -0.00012 2.07976 A2 2.15140 0.00000 0.00004 -0.00015 -0.00011 2.15128 A3 2.05185 0.00003 -0.00002 0.00025 0.00023 2.05208 A4 2.23114 0.00003 -0.00015 -0.00003 -0.00018 2.23096 A5 2.05235 0.00007 0.00006 0.00021 0.00028 2.05263 A6 1.99937 -0.00005 0.00010 -0.00021 -0.00011 1.99925 A7 2.04668 -0.00026 0.00003 0.00027 0.00031 2.04699 A8 2.07023 -0.00034 -0.00148 0.00089 -0.00058 2.06965 A9 2.00231 0.00125 -0.00023 0.00064 0.00042 2.00272 A10 1.91726 -0.00001 0.00048 -0.00026 0.00022 1.91748 A11 1.91401 -0.00001 -0.00014 -0.00003 -0.00018 1.91384 A12 1.95066 -0.00000 -0.00009 -0.00007 -0.00016 1.95050 A13 1.89396 0.00001 -0.00000 0.00003 0.00003 1.89399 A14 1.89516 0.00001 -0.00008 0.00024 0.00017 1.89533 A15 1.89171 0.00000 -0.00017 0.00010 -0.00007 1.89164 A16 2.20936 -0.00005 -0.00012 -0.00008 -0.00019 2.20917 A17 1.93514 -0.00002 -0.00009 0.00004 -0.00005 1.93509 A18 2.13863 0.00007 0.00020 0.00004 0.00024 2.13887 A19 2.02294 0.00006 0.00011 0.00010 0.00022 2.02316 A20 1.87965 -0.00001 -0.00009 0.00005 -0.00005 1.87960 A21 1.89978 0.00000 -0.00010 0.00009 -0.00001 1.89976 A22 1.89969 0.00000 0.00001 -0.00003 -0.00002 1.89968 A23 1.95311 0.00001 0.00005 0.00002 0.00007 1.95318 A24 1.95355 0.00000 0.00012 -0.00011 0.00001 1.95356 A25 1.87704 -0.00000 0.00001 -0.00002 -0.00001 1.87703 A26 1.91555 -0.00000 -0.00005 0.00003 -0.00002 1.91552 A27 1.93780 0.00000 0.00003 -0.00000 0.00003 1.93783 A28 1.93802 0.00000 0.00008 -0.00005 0.00003 1.93805 A29 1.88984 -0.00000 -0.00002 0.00001 -0.00001 1.88983 A30 1.88990 -0.00000 -0.00002 0.00001 -0.00001 1.88989 A31 1.89138 -0.00000 -0.00002 0.00000 -0.00002 1.89136 A32 1.95970 0.00004 -0.00023 0.00035 0.00011 1.95982 A33 1.91645 0.00001 0.00004 0.00015 0.00019 1.91665 A34 1.90412 -0.00004 -0.00019 0.00005 -0.00014 1.90398 A35 1.89452 -0.00003 -0.00024 -0.00001 -0.00025 1.89427 A36 1.89434 0.00001 0.00050 -0.00032 0.00018 1.89452 A37 1.89350 -0.00000 0.00014 -0.00024 -0.00010 1.89340 D1 -3.10121 0.00110 0.00156 -0.00221 -0.00064 -3.10185 D2 0.06940 -0.00111 0.00059 -0.00055 0.00004 0.06944 D3 0.02839 0.00110 0.00084 -0.00185 -0.00101 0.02738 D4 -3.08419 -0.00111 -0.00013 -0.00019 -0.00032 -3.08452 D5 0.01496 -0.00000 -0.00114 0.00076 -0.00039 0.01458 D6 -3.11532 -0.00000 -0.00074 0.00044 -0.00030 -3.11563 D7 -3.11531 -0.00000 -0.00046 0.00042 -0.00004 -3.11535 D8 0.03758 -0.00000 -0.00006 0.00010 0.00005 0.03763 D9 -2.51327 -0.00406 -0.00000 0.00000 -0.00000 -2.51327 D10 0.01402 -0.00255 -0.00286 0.00323 0.00038 0.01439 D11 0.60005 -0.00191 0.00094 -0.00161 -0.00066 0.59939 D12 3.12734 -0.00039 -0.00191 0.00163 -0.00029 3.12706 D13 -2.74943 0.00048 0.00314 0.00114 0.00428 -2.74515 D14 -0.66934 0.00048 0.00334 0.00100 0.00434 -0.66499 D15 1.42895 0.00047 0.00297 0.00106 0.00403 1.43298 D16 0.98299 -0.00045 0.00633 -0.00206 0.00426 0.98725 D17 3.06308 -0.00045 0.00653 -0.00220 0.00432 3.06741 D18 -1.12182 -0.00046 0.00616 -0.00215 0.00401 -1.11781 D19 -1.22893 -0.00047 0.00538 0.00124 0.00662 -1.22232 D20 0.88048 -0.00047 0.00495 0.00156 0.00651 0.88698 D21 2.95351 -0.00048 0.00503 0.00138 0.00641 2.95993 D22 1.31338 0.00051 0.00270 0.00426 0.00696 1.32034 D23 -2.86040 0.00052 0.00227 0.00459 0.00685 -2.85354 D24 -0.78736 0.00050 0.00235 0.00441 0.00676 -0.78060 D25 3.12838 -0.00000 -0.00031 0.00023 -0.00008 3.12830 D26 -0.00244 0.00000 0.00007 -0.00007 -0.00000 -0.00245 D27 3.13447 0.00000 0.00002 0.00056 0.00058 3.13505 D28 -1.02789 0.00000 -0.00004 0.00067 0.00063 -1.02726 D29 1.01317 0.00000 -0.00008 0.00068 0.00060 1.01377 D30 3.14146 -0.00000 -0.00012 0.00017 0.00005 3.14151 D31 -1.05299 -0.00000 -0.00016 0.00020 0.00004 -1.05295 D32 1.05252 0.00000 -0.00010 0.00017 0.00006 1.05258 D33 1.05420 0.00000 0.00004 0.00001 0.00005 1.05425 D34 -3.14025 0.00000 0.00000 0.00004 0.00004 -3.14021 D35 -1.03474 0.00000 0.00005 0.00001 0.00006 -1.03468 D36 -1.05431 -0.00000 -0.00009 0.00010 0.00001 -1.05430 D37 1.03442 -0.00000 -0.00013 0.00013 0.00000 1.03442 D38 3.13993 0.00000 -0.00007 0.00009 0.00002 3.13995 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013950 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-6.748549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042881 -0.094668 0.006301 2 6 0 0.833537 0.620049 0.836393 3 7 0 1.491202 0.182022 1.949446 4 6 0 1.591725 1.105546 3.073094 5 1 0 2.437492 0.829782 3.705196 6 1 0 1.752208 2.117945 2.702354 7 1 0 0.680568 1.101561 3.685989 8 6 0 -0.531344 0.558107 -1.166552 9 8 0 -0.364934 1.712740 -1.506726 10 8 0 -1.321519 -0.303775 -1.862979 11 6 0 -1.959874 0.235717 -3.038093 12 6 0 -2.776915 -0.872517 -3.667679 13 1 0 -3.277003 -0.498847 -4.564300 14 1 0 -2.141848 -1.712771 -3.954832 15 1 0 -3.539573 -1.237938 -2.977295 16 1 0 -2.581682 1.083559 -2.743909 17 1 0 -1.190983 0.611076 -3.716150 18 1 0 -0.183042 -1.140071 0.157495 19 6 0 1.372616 -1.218096 2.321320 20 1 0 0.367054 -1.468399 2.687579 21 1 0 1.594930 -1.849091 1.460769 22 1 0 2.093606 -1.440293 3.108295 23 1 0 0.955644 1.678362 0.627592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350929 0.000000 3 N 2.439263 1.365019 0.000000 4 C 3.639320 2.411097 1.457939 0.000000 5 H 4.502288 3.293431 2.097073 1.091293 0.000000 6 H 3.884090 2.563095 2.093512 1.090026 1.770500 7 H 3.921443 2.894037 2.125620 1.098118 1.777924 8 C 1.459944 2.424568 3.733843 4.773019 5.711543 9 O 2.392130 2.849651 4.211112 5.017166 5.983088 10 O 2.323687 3.575518 4.762561 5.902372 6.813200 11 C 3.659033 4.791920 6.065341 7.121592 8.072279 12 C 4.696214 5.962364 7.133090 8.272591 9.189513 13 H 5.663513 6.878659 8.101126 9.198281 10.139293 14 H 4.804359 6.103343 7.186779 8.442406 9.279599 15 H 4.800301 6.092653 7.183158 8.272203 9.200894 16 H 3.979975 4.969620 6.279230 7.159283 8.176030 17 H 3.984612 4.982410 6.283087 7.354033 8.263779 18 H 1.080171 2.142979 2.786057 4.085745 4.830498 19 C 2.896480 2.423714 1.453507 2.452036 2.691260 20 H 3.030096 2.829508 2.128954 2.876393 3.256362 21 H 2.757233 2.658236 2.091647 3.365929 3.594958 22 H 3.954560 3.315769 2.082721 2.595075 2.372296 23 H 2.088725 1.085603 2.067160 2.590984 3.519603 6 7 8 9 10 6 H 0.000000 7 H 1.774539 0.000000 8 C 4.755643 5.031027 0.000000 9 O 4.728936 5.332064 1.215149 0.000000 10 O 6.012886 6.064187 1.360966 2.260156 0.000000 11 C 7.090492 7.275638 2.376405 2.659044 1.442027 12 C 8.368580 8.362272 3.653068 4.143781 2.387171 13 H 9.216551 9.289291 4.494494 4.766552 3.340524 14 H 8.611398 8.617925 3.940192 4.569986 2.652179 15 H 8.457145 8.226919 3.943857 4.576834 2.652192 16 H 7.036642 7.210144 2.639704 2.615428 2.070928 17 H 7.220126 7.650813 2.634080 2.603378 2.070805 18 H 4.564666 4.268607 2.181336 3.307756 2.465327 19 C 3.379119 2.778859 4.352610 5.124726 5.059912 20 H 3.844573 2.774853 4.446142 5.314852 4.991514 21 H 4.159765 3.807099 4.149514 5.033263 4.684120 22 H 3.597554 2.965034 5.399842 6.106100 6.137453 23 H 2.265477 3.124445 2.585548 2.510064 3.913730 11 12 13 14 15 11 C 0.000000 12 C 1.513974 0.000000 13 H 2.145627 1.092541 0.000000 14 H 2.161048 1.091693 1.770208 0.000000 15 H 2.161204 1.091700 1.770249 1.770502 0.000000 16 H 1.091799 2.172027 2.510240 3.078839 2.522176 17 H 1.091718 2.172229 2.510531 2.522177 3.079064 18 H 3.906624 4.629440 5.681470 4.590875 4.593776 19 C 6.476293 7.294254 8.339546 7.210148 7.225324 20 H 6.411079 7.115400 8.173673 7.104642 6.885176 21 H 6.101051 6.809384 7.865135 6.581096 6.814179 22 H 7.551013 8.364100 9.412676 8.240211 8.295062 23 H 4.900890 6.236051 7.043527 6.487900 6.458095 16 17 18 19 20 16 H 0.000000 17 H 1.761402 0.000000 18 H 4.372201 4.368934 0.000000 19 C 6.825732 6.809475 2.666139 0.000000 20 H 6.686449 6.910821 2.609930 1.099069 0.000000 21 H 6.612400 6.372929 2.315690 1.090012 1.776983 22 H 7.904204 7.846636 3.739049 1.090197 1.777294 23 H 4.922751 4.961371 3.075900 3.381131 3.806848 21 22 23 21 H 0.000000 22 H 1.769219 0.000000 23 H 3.680462 4.144256 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7933302 0.4864268 0.4407191 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6680496780 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.63D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000177 0.000082 0.000076 Rot= 1.000000 0.000008 -0.000007 0.000037 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) = -479.923683668 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003530513 -0.001028756 -0.002491502 2 6 -0.004126667 0.002274821 0.003358082 3 7 -0.002494279 -0.002576100 0.000475076 4 6 0.003125063 0.001280795 -0.001343523 5 1 -0.000001950 -0.000005511 -0.000010295 6 1 -0.000002299 -0.000000225 0.000000314 7 1 -0.000000380 0.000008678 0.000001613 8 6 -0.000007942 -0.000019927 -0.000002526 9 8 -0.000005719 0.000001989 -0.000008148 10 8 0.000008516 0.000023498 -0.000000242 11 6 0.000005637 -0.000005342 0.000010839 12 6 -0.000002747 0.000000963 -0.000003378 13 1 -0.000000772 -0.000000093 -0.000000280 14 1 0.000000211 0.000001092 0.000001281 15 1 0.000000334 0.000000813 0.000000802 16 1 -0.000001278 0.000000955 -0.000000700 17 1 0.000000849 0.000000256 -0.000002636 18 1 0.000000459 0.000002887 0.000003990 19 6 -0.000012045 0.000049484 0.000000888 20 1 -0.000007326 -0.000010495 0.000010794 21 1 -0.000002384 0.000006407 -0.000004189 22 1 0.000004259 -0.000004750 0.000004545 23 1 -0.000010053 -0.000001439 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126667 RMS 0.001073468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081237 RMS 0.000613444 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 19 out of 31 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 1 2 3 4 DE= -5.96D-07 DEPred=-6.75D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.95D-02 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00216 0.00250 0.00332 0.00573 0.00769 Eigenvalues --- 0.01050 0.01741 0.02161 0.02421 0.02667 Eigenvalues --- 0.05374 0.05479 0.05679 0.05811 0.06785 Eigenvalues --- 0.07264 0.07379 0.07524 0.07702 0.10914 Eigenvalues --- 0.11737 0.12944 0.13629 0.13895 0.14944 Eigenvalues --- 0.15965 0.16014 0.16057 0.16254 0.16796 Eigenvalues --- 0.18133 0.18169 0.18755 0.20240 0.20820 Eigenvalues --- 0.21864 0.22733 0.24984 0.26979 0.28320 Eigenvalues --- 0.30286 0.32440 0.32867 0.33483 0.34240 Eigenvalues --- 0.34486 0.34512 0.34559 0.34621 0.34673 Eigenvalues --- 0.34791 0.34950 0.35054 0.35424 0.36120 Eigenvalues --- 0.36361 0.37586 0.37960 0.48371 0.52791 Eigenvalues --- 0.59591 0.895861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03709252D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78834 0.16230 0.04936 Iteration 1 RMS(Cart)= 0.00045224 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55289 0.00001 -0.00000 0.00001 0.00001 2.55289 R2 2.75889 0.00001 -0.00000 0.00002 0.00002 2.75891 R3 2.04123 -0.00000 -0.00000 -0.00000 -0.00001 2.04122 R4 2.57951 -0.00001 -0.00005 0.00005 0.00000 2.57952 R5 2.05149 -0.00000 0.00001 -0.00002 -0.00001 2.05149 R6 2.75510 -0.00001 -0.00002 0.00002 0.00000 2.75511 R7 2.74673 -0.00003 0.00003 -0.00011 -0.00009 2.74664 R8 2.06224 -0.00001 -0.00000 -0.00002 -0.00002 2.06222 R9 2.05985 -0.00000 -0.00003 0.00003 0.00000 2.05985 R10 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 R11 2.29630 0.00000 -0.00002 0.00003 0.00001 2.29631 R12 2.57185 -0.00002 0.00002 -0.00007 -0.00005 2.57180 R13 2.72504 -0.00001 -0.00000 -0.00000 -0.00001 2.72503 R14 2.86100 0.00000 -0.00001 0.00000 -0.00000 2.86099 R15 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R16 2.06305 0.00000 -0.00000 0.00001 0.00000 2.06305 R17 2.06460 0.00000 0.00000 0.00000 0.00000 2.06461 R18 2.06300 -0.00000 -0.00000 0.00000 -0.00000 2.06300 R19 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06301 R20 2.07694 0.00001 -0.00002 0.00005 0.00003 2.07697 R21 2.05982 -0.00000 -0.00001 0.00000 -0.00001 2.05981 R22 2.06017 0.00001 -0.00000 0.00003 0.00003 2.06020 A1 2.07976 -0.00001 0.00002 -0.00005 -0.00003 2.07973 A2 2.15128 -0.00000 0.00003 -0.00002 0.00001 2.15129 A3 2.05208 0.00001 -0.00005 0.00008 0.00002 2.05210 A4 2.23096 0.00002 0.00002 0.00003 0.00005 2.23101 A5 2.05263 0.00004 -0.00005 -0.00001 -0.00006 2.05257 A6 1.99925 -0.00001 0.00004 -0.00002 0.00002 1.99927 A7 2.04699 -0.00027 -0.00006 -0.00009 -0.00015 2.04684 A8 2.06965 -0.00028 -0.00009 0.00006 -0.00003 2.06962 A9 2.00272 0.00120 -0.00012 -0.00012 -0.00024 2.00248 A10 1.91748 -0.00002 0.00002 -0.00013 -0.00011 1.91737 A11 1.91384 0.00000 0.00002 -0.00001 0.00001 1.91385 A12 1.95050 0.00001 0.00002 0.00006 0.00008 1.95058 A13 1.89399 0.00001 -0.00001 0.00002 0.00001 1.89400 A14 1.89533 0.00000 -0.00005 0.00007 0.00003 1.89535 A15 1.89164 -0.00001 -0.00001 -0.00001 -0.00002 1.89162 A16 2.20917 0.00000 0.00002 -0.00002 0.00000 2.20917 A17 1.93509 0.00001 -0.00000 0.00005 0.00005 1.93514 A18 2.13887 -0.00002 -0.00002 -0.00003 -0.00005 2.13882 A19 2.02316 -0.00001 -0.00003 0.00001 -0.00002 2.02314 A20 1.87960 0.00000 -0.00000 0.00002 0.00002 1.87962 A21 1.89976 -0.00000 -0.00001 0.00002 0.00001 1.89977 A22 1.89968 -0.00000 0.00001 -0.00001 -0.00000 1.89968 A23 1.95318 -0.00000 -0.00001 0.00000 -0.00001 1.95318 A24 1.95356 -0.00000 0.00002 -0.00003 -0.00001 1.95354 A25 1.87703 0.00000 0.00000 -0.00001 -0.00000 1.87703 A26 1.91552 0.00000 -0.00000 0.00001 0.00001 1.91553 A27 1.93783 -0.00000 -0.00000 -0.00001 -0.00001 1.93782 A28 1.93805 -0.00000 0.00001 -0.00002 -0.00001 1.93804 A29 1.88983 0.00000 -0.00000 0.00001 0.00000 1.88984 A30 1.88989 0.00000 -0.00000 0.00001 0.00000 1.88989 A31 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A32 1.95982 0.00002 -0.00006 0.00013 0.00007 1.95988 A33 1.91665 -0.00001 -0.00003 -0.00001 -0.00004 1.91660 A34 1.90398 0.00000 0.00000 0.00003 0.00003 1.90402 A35 1.89427 -0.00000 0.00002 -0.00001 0.00000 1.89427 A36 1.89452 -0.00001 0.00004 -0.00006 -0.00002 1.89450 A37 1.89340 0.00000 0.00004 -0.00008 -0.00004 1.89336 D1 -3.10185 0.00112 0.00037 -0.00033 0.00004 -3.10181 D2 0.06944 -0.00112 0.00008 -0.00006 0.00002 0.06946 D3 0.02738 0.00112 0.00034 -0.00025 0.00008 0.02746 D4 -3.08452 -0.00112 0.00005 0.00002 0.00007 -3.08445 D5 0.01458 -0.00000 -0.00009 -0.00004 -0.00013 0.01445 D6 -3.11563 -0.00000 -0.00004 -0.00010 -0.00014 -3.11577 D7 -3.11535 -0.00000 -0.00006 -0.00012 -0.00018 -3.11553 D8 0.03763 -0.00000 -0.00002 -0.00017 -0.00019 0.03744 D9 -2.51327 -0.00408 0.00000 0.00000 -0.00000 -2.51328 D10 0.01439 -0.00258 -0.00050 -0.00028 -0.00077 0.01362 D11 0.59939 -0.00190 0.00028 -0.00027 0.00001 0.59940 D12 3.12706 -0.00040 -0.00022 -0.00054 -0.00076 3.12630 D13 -2.74515 0.00048 -0.00045 -0.00027 -0.00071 -2.74586 D14 -0.66499 0.00048 -0.00043 -0.00033 -0.00076 -0.66575 D15 1.43298 0.00048 -0.00042 -0.00031 -0.00072 1.43225 D16 0.98725 -0.00048 0.00003 -0.00007 -0.00004 0.98721 D17 3.06741 -0.00048 0.00004 -0.00013 -0.00009 3.06732 D18 -1.11781 -0.00048 0.00006 -0.00011 -0.00005 -1.11786 D19 -1.22232 -0.00049 -0.00061 0.00023 -0.00038 -1.22270 D20 0.88698 -0.00049 -0.00065 0.00028 -0.00037 0.88662 D21 2.95993 -0.00050 -0.00062 0.00020 -0.00042 2.95951 D22 1.32034 0.00049 -0.00108 -0.00003 -0.00111 1.31923 D23 -2.85354 0.00049 -0.00112 0.00003 -0.00109 -2.85463 D24 -0.78060 0.00049 -0.00109 -0.00006 -0.00115 -0.78175 D25 3.12830 0.00000 -0.00003 0.00005 0.00003 3.12832 D26 -0.00245 0.00000 0.00001 0.00000 0.00001 -0.00243 D27 3.13505 0.00000 -0.00012 0.00015 0.00002 3.13508 D28 -1.02726 -0.00000 -0.00014 0.00017 0.00003 -1.02722 D29 1.01377 0.00000 -0.00014 0.00017 0.00003 1.01381 D30 3.14151 -0.00000 -0.00003 0.00004 0.00002 3.14152 D31 -1.05295 0.00000 -0.00003 0.00005 0.00002 -1.05293 D32 1.05258 -0.00000 -0.00003 0.00004 0.00001 1.05259 D33 1.05425 -0.00000 -0.00000 0.00000 -0.00000 1.05425 D34 -3.14021 -0.00000 -0.00001 0.00001 0.00000 -3.14020 D35 -1.03468 -0.00000 -0.00001 -0.00000 -0.00001 -1.03469 D36 -1.05430 0.00000 -0.00001 0.00003 0.00001 -1.05429 D37 1.03442 0.00000 -0.00002 0.00004 0.00002 1.03444 D38 3.13995 0.00000 -0.00002 0.00002 0.00001 3.13996 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-4.108601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042967 -0.094818 0.006268 2 6 0 0.833577 0.619951 0.836366 3 7 0 1.491510 0.181960 1.949278 4 6 0 1.591859 1.105531 3.072905 5 1 0 2.437344 0.829508 3.705250 6 1 0 1.752779 2.117863 2.702170 7 1 0 0.680506 1.101882 3.685520 8 6 0 -0.531503 0.558036 -1.166432 9 8 0 -0.365439 1.712790 -1.506383 10 8 0 -1.321450 -0.303869 -1.863035 11 6 0 -1.959945 0.235750 -3.038011 12 6 0 -2.776751 -0.872508 -3.667857 13 1 0 -3.276923 -0.498741 -4.564392 14 1 0 -2.141497 -1.712554 -3.955200 15 1 0 -3.539322 -1.238251 -2.977551 16 1 0 -2.581937 1.083390 -2.743629 17 1 0 -1.191145 0.611433 -3.715996 18 1 0 -0.182773 -1.140272 0.157372 19 6 0 1.372507 -1.217977 2.321519 20 1 0 0.367101 -1.467777 2.688606 21 1 0 1.593881 -1.849219 1.460915 22 1 0 2.094006 -1.440417 3.107981 23 1 0 0.955395 1.678309 0.627644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350934 0.000000 3 N 2.439297 1.365022 0.000000 4 C 3.639253 2.410993 1.457940 0.000000 5 H 4.502209 3.293399 2.096988 1.091280 0.000000 6 H 3.884238 2.563181 2.093521 1.090026 1.770496 7 H 3.921153 2.893678 2.125681 1.098123 1.777935 8 C 1.459952 2.424557 3.733854 4.772881 5.711482 9 O 2.392145 2.849633 4.211091 5.016937 5.983050 10 O 2.323711 3.575521 4.762615 5.902311 6.813139 11 C 3.659039 4.791886 6.065351 7.121455 8.072190 12 C 4.696255 5.962376 7.133173 8.272561 9.189469 13 H 5.663547 6.878653 8.101185 9.198208 10.139234 14 H 4.804392 6.103339 7.186848 8.442382 9.279566 15 H 4.800355 6.092711 7.183308 8.272264 9.200869 16 H 3.979978 4.969595 6.279245 7.159129 8.175920 17 H 3.984605 4.982326 6.283026 7.353803 8.263678 18 H 1.080168 2.142985 2.786117 4.085741 4.830371 19 C 2.896472 2.423655 1.453461 2.451812 2.690870 20 H 3.030678 2.829665 2.128974 2.875696 3.255301 21 H 2.756674 2.657992 2.091570 3.365867 3.595003 22 H 3.954493 3.315725 2.082715 2.595232 2.372166 23 H 2.088687 1.085599 2.067171 2.590842 3.519700 6 7 8 9 10 6 H 0.000000 7 H 1.774532 0.000000 8 C 4.755743 5.030524 0.000000 9 O 4.728938 5.331329 1.215154 0.000000 10 O 6.013050 6.063862 1.360938 2.260104 0.000000 11 C 7.090582 7.275166 2.376367 2.658943 1.442024 12 C 8.368764 8.361997 3.653043 4.143689 2.387181 13 H 9.216694 9.288934 4.494468 4.766448 3.340536 14 H 8.611507 8.617735 3.940164 4.569909 2.652174 15 H 8.457486 8.226767 3.943827 4.576736 2.652202 16 H 7.036805 7.209565 2.639664 2.615298 2.070932 17 H 7.220033 7.650233 2.634057 2.603299 2.070802 18 H 4.564844 4.268528 2.181357 3.307780 2.465400 19 C 3.378954 2.778688 4.352618 5.124713 5.059989 20 H 3.844099 2.774023 4.446653 5.315125 4.992326 21 H 4.159772 3.806851 4.149106 5.033060 4.683578 22 H 3.597565 2.965605 5.399789 6.106057 6.137433 23 H 2.265544 3.123850 2.585457 2.509953 3.913634 11 12 13 14 15 11 C 0.000000 12 C 1.513973 0.000000 13 H 2.145635 1.092542 0.000000 14 H 2.161038 1.091692 1.770212 0.000000 15 H 2.161196 1.091699 1.770252 1.770502 0.000000 16 H 1.091800 2.172023 2.510244 3.078830 2.522166 17 H 1.091721 2.172221 2.510524 2.522162 3.079053 18 H 3.906693 4.629557 5.681583 4.591008 4.593883 19 C 6.476351 7.294403 8.339681 7.210412 7.225415 20 H 6.411809 7.116374 8.174590 7.105852 6.886085 21 H 6.100582 6.808868 7.864658 6.580731 6.813445 22 H 7.550978 8.364136 9.412701 8.240271 8.295116 23 H 4.900736 6.235937 7.043387 6.487769 6.458036 16 17 18 19 20 16 H 0.000000 17 H 1.761404 0.000000 18 H 4.372238 4.369012 0.000000 19 C 6.825660 6.809600 2.666171 0.000000 20 H 6.686886 6.911597 2.610894 1.099087 0.000000 21 H 6.611795 6.372722 2.314806 1.090006 1.776995 22 H 7.904137 7.846590 3.738971 1.090212 1.777308 23 H 4.922614 4.961156 3.075870 3.381075 3.806771 21 22 23 21 H 0.000000 22 H 1.769201 0.000000 23 H 3.680415 4.144268 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7937637 0.4864275 0.4407196 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6723932683 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.63D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000011 -0.000037 0.000002 Rot= 1.000000 -0.000021 -0.000009 -0.000033 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) = -479.923683707 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003527248 -0.001018208 -0.002481370 2 6 -0.004134993 0.002268193 0.003329177 3 7 -0.002528382 -0.002553042 0.000503751 4 6 0.003136798 0.001299636 -0.001342940 5 1 0.000001182 -0.000000542 -0.000001371 6 1 -0.000000555 0.000001158 0.000000815 7 1 0.000000718 0.000000596 -0.000002227 8 6 -0.000004912 -0.000004263 -0.000005998 9 8 0.000001354 0.000001390 0.000000799 10 8 0.000001039 0.000007314 -0.000000547 11 6 0.000003477 -0.000002287 0.000003608 12 6 -0.000001604 -0.000000737 -0.000000622 13 1 0.000000132 0.000000316 0.000000877 14 1 -0.000000448 0.000000063 0.000000486 15 1 -0.000000693 -0.000000188 0.000000349 16 1 0.000000296 0.000000078 0.000000062 17 1 -0.000000013 0.000000438 -0.000000738 18 1 -0.000000081 0.000001517 0.000000397 19 6 0.000003292 0.000003426 -0.000004837 20 1 -0.000001961 -0.000002024 0.000002399 21 1 -0.000000736 -0.000000928 -0.000000560 22 1 -0.000001288 -0.000000864 0.000000679 23 1 0.000000129 -0.000001044 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004134993 RMS 0.001073114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079794 RMS 0.000613154 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 19 out of 31 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 1 2 3 4 5 DE= -3.82D-08 DEPred=-4.11D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 2.69D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00216 0.00250 0.00327 0.00573 0.00769 Eigenvalues --- 0.01163 0.01739 0.02161 0.02485 0.02650 Eigenvalues --- 0.05375 0.05479 0.05680 0.05811 0.06790 Eigenvalues --- 0.07260 0.07372 0.07513 0.07697 0.10915 Eigenvalues --- 0.11709 0.12888 0.13628 0.13885 0.14929 Eigenvalues --- 0.15971 0.16011 0.16045 0.16259 0.16722 Eigenvalues --- 0.17827 0.18240 0.18852 0.20443 0.20839 Eigenvalues --- 0.21707 0.22686 0.24932 0.27035 0.28301 Eigenvalues --- 0.30353 0.32550 0.32850 0.33479 0.34189 Eigenvalues --- 0.34434 0.34510 0.34558 0.34620 0.34669 Eigenvalues --- 0.34709 0.34877 0.35060 0.35418 0.36108 Eigenvalues --- 0.36292 0.37709 0.38168 0.48020 0.53082 Eigenvalues --- 0.59527 0.895741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.74472690D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72060 0.20960 0.05262 0.01718 Iteration 1 RMS(Cart)= 0.00007624 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55289 -0.00000 -0.00000 0.00000 -0.00000 2.55289 R2 2.75891 0.00000 -0.00001 0.00001 0.00001 2.75892 R3 2.04122 -0.00000 0.00000 -0.00000 -0.00000 2.04122 R4 2.57952 0.00001 -0.00002 0.00003 0.00001 2.57953 R5 2.05149 -0.00000 0.00000 -0.00001 -0.00000 2.05148 R6 2.75511 0.00000 -0.00001 0.00001 0.00001 2.75511 R7 2.74664 -0.00000 0.00003 -0.00004 -0.00001 2.74664 R8 2.06222 0.00000 0.00001 -0.00000 0.00000 2.06222 R9 2.05985 0.00000 -0.00001 0.00001 0.00000 2.05985 R10 2.07515 -0.00000 0.00000 -0.00001 -0.00001 2.07515 R11 2.29631 0.00000 -0.00001 0.00001 0.00000 2.29631 R12 2.57180 -0.00001 0.00002 -0.00004 -0.00001 2.57179 R13 2.72503 -0.00000 0.00000 -0.00001 -0.00001 2.72502 R14 2.86099 0.00000 -0.00000 0.00000 0.00000 2.86100 R15 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R16 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R17 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R18 2.06300 -0.00000 -0.00000 -0.00000 -0.00000 2.06300 R19 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R20 2.07697 0.00000 -0.00002 0.00002 0.00001 2.07698 R21 2.05981 0.00000 -0.00000 0.00000 0.00000 2.05981 R22 2.06020 -0.00000 -0.00001 0.00001 0.00000 2.06020 A1 2.07973 -0.00000 0.00002 -0.00003 -0.00002 2.07972 A2 2.15129 0.00000 0.00001 -0.00000 0.00001 2.15130 A3 2.05210 0.00000 -0.00002 0.00003 0.00001 2.05211 A4 2.23101 0.00002 -0.00001 0.00002 0.00001 2.23102 A5 2.05257 0.00005 0.00000 -0.00001 -0.00001 2.05255 A6 1.99927 -0.00001 0.00001 -0.00001 0.00000 1.99927 A7 2.04684 -0.00028 0.00002 -0.00002 0.00000 2.04684 A8 2.06962 -0.00028 -0.00003 0.00004 0.00001 2.06963 A9 2.00248 0.00122 0.00003 0.00000 0.00003 2.00251 A10 1.91737 -0.00000 0.00004 -0.00004 0.00000 1.91737 A11 1.91385 0.00000 0.00000 0.00001 0.00001 1.91385 A12 1.95058 -0.00000 -0.00002 0.00000 -0.00001 1.95057 A13 1.89400 0.00000 -0.00000 0.00001 0.00001 1.89401 A14 1.89535 0.00000 -0.00002 0.00003 0.00001 1.89536 A15 1.89162 -0.00000 0.00000 -0.00001 -0.00001 1.89161 A16 2.20917 -0.00000 0.00001 -0.00002 -0.00001 2.20916 A17 1.93514 0.00000 -0.00001 0.00002 0.00001 1.93515 A18 2.13882 0.00000 0.00001 -0.00000 0.00000 2.13882 A19 2.02314 0.00000 -0.00001 0.00001 0.00001 2.02315 A20 1.87962 -0.00000 -0.00001 0.00000 -0.00000 1.87961 A21 1.89977 -0.00000 -0.00001 0.00000 -0.00001 1.89977 A22 1.89968 0.00000 0.00000 0.00000 0.00001 1.89968 A23 1.95318 0.00000 -0.00000 -0.00000 -0.00000 1.95318 A24 1.95354 0.00000 0.00001 -0.00001 0.00000 1.95355 A25 1.87703 -0.00000 0.00000 -0.00000 -0.00000 1.87703 A26 1.91553 -0.00000 -0.00000 0.00000 -0.00000 1.91553 A27 1.93782 -0.00000 0.00000 -0.00000 -0.00000 1.93782 A28 1.93804 0.00000 0.00000 -0.00000 0.00000 1.93804 A29 1.88984 0.00000 -0.00000 0.00000 0.00000 1.88984 A30 1.88989 0.00000 -0.00000 0.00000 0.00000 1.88989 A31 1.89136 -0.00000 -0.00000 -0.00000 -0.00000 1.89136 A32 1.95988 0.00000 -0.00004 0.00006 0.00002 1.95990 A33 1.91660 -0.00000 0.00000 -0.00000 -0.00000 1.91660 A34 1.90402 0.00000 -0.00001 0.00001 0.00000 1.90402 A35 1.89427 -0.00000 0.00000 -0.00001 -0.00000 1.89427 A36 1.89450 -0.00000 0.00002 -0.00004 -0.00002 1.89448 A37 1.89336 -0.00000 0.00003 -0.00003 -0.00000 1.89336 D1 -3.10181 0.00112 0.00011 -0.00010 0.00002 -3.10180 D2 0.06946 -0.00112 0.00002 -0.00002 0.00000 0.06946 D3 0.02746 0.00112 0.00009 -0.00007 0.00002 0.02748 D4 -3.08445 -0.00112 -0.00000 0.00001 0.00000 -3.08445 D5 0.01445 -0.00000 0.00000 -0.00001 -0.00001 0.01444 D6 -3.11577 -0.00000 0.00002 -0.00003 -0.00001 -3.11578 D7 -3.11553 -0.00000 0.00003 -0.00004 -0.00001 -3.11554 D8 0.03744 -0.00000 0.00005 -0.00006 -0.00001 0.03743 D9 -2.51328 -0.00408 0.00000 0.00000 -0.00000 -2.51328 D10 0.01362 -0.00256 0.00004 0.00004 0.00008 0.01370 D11 0.59940 -0.00190 0.00009 -0.00008 0.00001 0.59941 D12 3.12630 -0.00039 0.00013 -0.00004 0.00010 3.12639 D13 -2.74586 0.00048 0.00006 0.00009 0.00015 -2.74571 D14 -0.66575 0.00048 0.00008 0.00009 0.00016 -0.66559 D15 1.43225 0.00048 0.00007 0.00007 0.00015 1.43240 D16 0.98721 -0.00048 0.00004 0.00004 0.00008 0.98729 D17 3.06732 -0.00048 0.00006 0.00003 0.00009 3.06741 D18 -1.11786 -0.00048 0.00005 0.00002 0.00007 -1.11779 D19 -1.22270 -0.00049 -0.00008 -0.00007 -0.00014 -1.22284 D20 0.88662 -0.00049 -0.00010 -0.00004 -0.00014 0.88648 D21 2.95951 -0.00049 -0.00007 -0.00007 -0.00014 2.95937 D22 1.31923 0.00049 -0.00004 -0.00003 -0.00007 1.31916 D23 -2.85463 0.00049 -0.00006 -0.00001 -0.00006 -2.85470 D24 -0.78175 0.00049 -0.00003 -0.00003 -0.00006 -0.78181 D25 3.12832 0.00000 -0.00002 0.00002 -0.00000 3.12832 D26 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D27 3.13508 0.00000 -0.00005 0.00005 0.00001 3.13508 D28 -1.02722 -0.00000 -0.00006 0.00006 -0.00000 -1.02722 D29 1.01381 -0.00000 -0.00006 0.00005 -0.00000 1.01380 D30 3.14152 -0.00000 -0.00001 -0.00000 -0.00002 3.14151 D31 -1.05293 -0.00000 -0.00002 -0.00000 -0.00002 -1.05295 D32 1.05259 -0.00000 -0.00001 -0.00000 -0.00002 1.05257 D33 1.05425 0.00000 -0.00000 -0.00001 -0.00001 1.05424 D34 -3.14020 0.00000 -0.00000 -0.00000 -0.00001 -3.14021 D35 -1.03469 0.00000 0.00000 -0.00001 -0.00001 -1.03470 D36 -1.05429 0.00000 -0.00001 0.00000 -0.00001 -1.05430 D37 1.03444 0.00000 -0.00001 0.00000 -0.00001 1.03444 D38 3.13996 0.00000 -0.00001 -0.00000 -0.00001 3.13995 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.186864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3509 -DE/DX = 0.0 ! ! R2 R(1,8) 1.46 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.365 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4579 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4535 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,6) 1.09 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0981 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2152 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3609 -DE/DX = 0.0 ! ! R13 R(10,11) 1.442 -DE/DX = 0.0 ! ! R14 R(11,12) 1.514 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0991 -DE/DX = 0.0 ! ! R21 R(19,21) 1.09 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.1598 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.2599 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8274 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.6033 -DE/DX = 0.0 ! ! A6 A(3,2,23) 114.5498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.2753 -DE/DX = -0.0003 ! ! A8 A(2,3,19) 118.5805 -DE/DX = -0.0003 ! ! A9 A(4,3,19) 114.7338 -DE/DX = 0.0012 ! ! A10 A(3,4,5) 109.8573 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.6553 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.7602 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.5184 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.5958 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3819 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.5761 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8754 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.5452 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9176 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.694 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.849 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8434 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9089 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9299 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5457 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7519 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0291 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0413 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2797 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2829 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3671 -DE/DX = 0.0 ! ! A32 A(3,19,20) 112.2931 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.8133 -DE/DX = 0.0 ! ! A34 A(3,19,22) 109.092 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.5337 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.5468 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.4813 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.7208 -DE/DX = 0.0011 ! ! D2 D(8,1,2,23) 3.9798 -DE/DX = -0.0011 ! ! D3 D(18,1,2,3) 1.5735 -DE/DX = 0.0011 ! ! D4 D(18,1,2,23) -176.7259 -DE/DX = -0.0011 ! ! D5 D(2,1,8,9) 0.8278 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.5205 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -178.5065 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 2.1452 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -144.0001 -DE/DX = -0.0041 ! ! D10 D(1,2,3,19) 0.7804 -DE/DX = -0.0026 ! ! D11 D(23,2,3,4) 34.3431 -DE/DX = -0.0019 ! ! D12 D(23,2,3,19) 179.1236 -DE/DX = -0.0004 ! ! D13 D(2,3,4,5) -157.326 -DE/DX = 0.0005 ! ! D14 D(2,3,4,6) -38.1448 -DE/DX = 0.0005 ! ! D15 D(2,3,4,7) 82.062 -DE/DX = 0.0005 ! ! D16 D(19,3,4,5) 56.5632 -DE/DX = -0.0005 ! ! D17 D(19,3,4,6) 175.7444 -DE/DX = -0.0005 ! ! D18 D(19,3,4,7) -64.0488 -DE/DX = -0.0005 ! ! D19 D(2,3,19,20) -70.0556 -DE/DX = -0.0005 ! ! D20 D(2,3,19,21) 50.7996 -DE/DX = -0.0005 ! ! D21 D(2,3,19,22) 169.5671 -DE/DX = -0.0005 ! ! D22 D(4,3,19,20) 75.5864 -DE/DX = 0.0005 ! ! D23 D(4,3,19,21) -163.5585 -DE/DX = 0.0005 ! ! D24 D(4,3,19,22) -44.7909 -DE/DX = 0.0005 ! ! D25 D(1,8,10,11) 179.2398 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.1394 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.6266 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.8556 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.0868 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.996 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3283 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3088 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.404 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9203 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2832 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4063 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2693 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04386311 RMS(Int)= 0.01569005 Iteration 2 RMS(Cart)= 0.00262417 RMS(Int)= 0.01565895 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.01565895 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.01565895 Iteration 1 RMS(Cart)= 0.02499906 RMS(Int)= 0.00846506 Iteration 2 RMS(Cart)= 0.01356224 RMS(Int)= 0.00945279 Iteration 3 RMS(Cart)= 0.00732476 RMS(Int)= 0.01066366 Iteration 4 RMS(Cart)= 0.00394720 RMS(Int)= 0.01145147 Iteration 5 RMS(Cart)= 0.00212447 RMS(Int)= 0.01190619 Iteration 6 RMS(Cart)= 0.00114267 RMS(Int)= 0.01215855 Iteration 7 RMS(Cart)= 0.00061438 RMS(Int)= 0.01229632 Iteration 8 RMS(Cart)= 0.00033027 RMS(Int)= 0.01237096 Iteration 9 RMS(Cart)= 0.00017752 RMS(Int)= 0.01241124 Iteration 10 RMS(Cart)= 0.00009541 RMS(Int)= 0.01243294 Iteration 11 RMS(Cart)= 0.00005128 RMS(Int)= 0.01244462 Iteration 12 RMS(Cart)= 0.00002756 RMS(Int)= 0.01245090 Iteration 13 RMS(Cart)= 0.00001481 RMS(Int)= 0.01245427 Iteration 14 RMS(Cart)= 0.00000796 RMS(Int)= 0.01245609 Iteration 15 RMS(Cart)= 0.00000428 RMS(Int)= 0.01245706 Iteration 16 RMS(Cart)= 0.00000230 RMS(Int)= 0.01245759 Iteration 17 RMS(Cart)= 0.00000124 RMS(Int)= 0.01245787 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.01245802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090924 -0.089502 -0.018539 2 6 0 0.931225 0.613161 0.772370 3 7 0 1.539455 0.196864 1.921469 4 6 0 1.480905 1.073915 3.085729 5 1 0 2.285892 0.823993 3.779243 6 1 0 1.605132 2.110289 2.770933 7 1 0 0.522063 0.984962 3.614900 8 6 0 -0.473552 0.551081 -1.202822 9 8 0 -0.258038 1.684345 -1.585290 10 8 0 -1.317780 -0.293994 -1.855287 11 6 0 -1.951750 0.236605 -3.036803 12 6 0 -2.833516 -0.850865 -3.613575 13 1 0 -3.332079 -0.483273 -4.513553 14 1 0 -2.245418 -1.730478 -3.882967 15 1 0 -3.599685 -1.155256 -2.897666 16 1 0 -2.526097 1.123386 -2.760880 17 1 0 -1.178637 0.551022 -3.740849 18 1 0 -0.182487 -1.117057 0.172515 19 6 0 1.444645 -1.199646 2.313122 20 1 0 0.424324 -1.480824 2.610469 21 1 0 1.752423 -1.837698 1.484253 22 1 0 2.113667 -1.380040 3.155203 23 1 0 1.053130 1.669011 0.551333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351066 0.000000 3 N 2.438007 1.365164 0.000000 4 C 3.594728 2.421997 1.458817 0.000000 5 H 4.480570 3.304672 2.098043 1.091524 0.000000 6 H 3.861743 2.586464 2.094540 1.090230 1.770503 7 H 3.813428 2.895795 2.126944 1.098778 1.778766 8 C 1.459968 2.424590 3.733478 4.741827 5.701753 9 O 2.392282 2.849621 4.211999 5.021450 5.999166 10 O 2.323769 3.575686 4.761157 5.841014 6.781170 11 C 3.659068 4.791987 6.064203 7.068918 8.047429 12 C 4.696414 5.962647 7.131432 8.197541 9.146980 13 H 5.663670 6.878875 8.099626 9.129005 10.101535 14 H 4.804695 6.103758 7.192453 8.385274 9.261077 15 H 4.800603 6.093079 7.173775 8.159817 9.118034 16 H 3.979991 4.969634 6.269892 7.088113 8.125151 17 H 3.984676 4.982422 6.290890 7.344981 8.284278 18 H 1.080335 2.143324 2.783939 4.006750 4.782161 19 C 2.915755 2.433883 1.453487 2.401524 2.636726 20 H 2.993095 2.832019 2.129056 2.805161 3.184910 21 H 2.841682 2.681017 2.091879 3.334057 3.554739 22 H 3.978646 3.323990 2.082894 2.535174 2.297139 23 H 2.083978 1.085605 2.069058 2.638236 3.557127 6 7 8 9 10 6 H 0.000000 7 H 1.775297 0.000000 8 C 4.747924 4.938618 0.000000 9 O 4.757048 5.304684 1.215325 0.000000 10 O 5.977114 5.911319 1.361096 2.260481 0.000000 11 C 7.063420 7.136172 2.376437 2.659230 1.442025 12 C 8.320575 8.178082 3.653301 4.144191 2.387287 13 H 9.174222 9.114926 4.494664 4.766867 3.340601 14 H 8.593754 8.441005 3.940583 4.570560 2.652449 15 H 8.359839 7.998928 3.944209 4.577365 2.652436 16 H 6.974380 7.068311 2.639701 2.615489 2.071014 17 H 7.251482 7.562257 2.634146 2.603528 2.070932 18 H 4.512552 4.094495 2.181503 3.308087 2.465421 19 C 3.345298 2.705235 4.371086 5.139470 5.082011 20 H 3.783669 2.664307 4.413164 5.299840 4.938266 21 H 4.154978 3.744443 4.228665 5.086141 4.791836 22 H 3.548051 2.887517 5.423589 6.122721 6.169224 23 H 2.329389 3.183614 2.580230 2.506901 3.907227 11 12 13 14 15 11 C 0.000000 12 C 1.514189 0.000000 13 H 2.145769 1.092543 0.000000 14 H 2.161400 1.091856 1.770309 0.000000 15 H 2.161556 1.091876 1.770386 1.770801 0.000000 16 H 1.091965 2.172387 2.510542 3.079350 2.522600 17 H 1.091899 2.172581 2.510807 2.522590 3.079580 18 H 3.906714 4.629609 5.681623 4.591176 4.593986 19 C 6.497694 7.317790 8.362643 7.231174 7.252555 20 H 6.362938 7.053304 8.115256 7.025280 6.829217 21 H 6.201902 6.927664 7.978741 6.693376 6.950684 22 H 7.581695 8.400655 9.448289 8.286149 8.326473 23 H 4.894468 6.229146 7.036723 6.488449 6.443661 16 17 18 19 20 16 H 0.000000 17 H 1.761701 0.000000 18 H 4.372287 4.369121 0.000000 19 C 6.848998 6.826201 2.690090 0.000000 20 H 6.658701 6.858362 2.538537 1.099333 0.000000 21 H 6.715274 6.449712 2.446193 1.090350 1.777518 22 H 7.924304 7.881866 3.773316 1.090519 1.777856 23 H 4.907070 4.965231 3.071226 3.389157 3.815351 21 22 23 21 H 0.000000 22 H 1.769752 0.000000 23 H 3.695451 4.147480 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7368296 0.4868455 0.4438995 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.9332281549 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.73D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.036558 -0.000628 -0.021769 Rot= 0.999968 0.004405 -0.000630 0.006578 Ang= 0.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.920481506 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007085566 -0.002332216 -0.003395596 2 6 -0.014938288 0.005704562 0.007673232 3 7 0.002513429 -0.007912662 0.008619966 4 6 0.004469631 0.008283651 -0.004424744 5 1 -0.000173020 0.000051953 -0.000448046 6 1 -0.000217473 0.000675932 0.000505218 7 1 -0.000054938 -0.000217130 -0.000770655 8 6 0.000165368 0.000367398 -0.002052994 9 8 -0.000200824 -0.000800900 0.000539230 10 8 0.000261174 0.000290448 0.000484816 11 6 -0.000268918 0.000080059 -0.000142738 12 6 0.000031278 -0.000028553 0.000072788 13 1 0.000012000 0.000001824 0.000016726 14 1 -0.000053691 0.000098207 0.000035926 15 1 0.000085570 0.000038554 -0.000077436 16 1 0.000053035 -0.000092218 -0.000047049 17 1 -0.000050828 -0.000048295 0.000123661 18 1 0.000656448 -0.000359409 -0.000105976 19 6 -0.001139188 -0.003238979 -0.005851524 20 1 -0.000035277 -0.000137705 0.000427598 21 1 -0.000480348 -0.000564731 -0.000074805 22 1 -0.000199703 0.000163199 -0.000543901 23 1 0.002478998 -0.000022990 -0.000563698 ------------------------------------------------------------------- Cartesian Forces: Max 0.014938288 RMS 0.003173444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012884490 RMS 0.002098250 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00218 0.00250 0.00327 0.00573 0.00769 Eigenvalues --- 0.01159 0.01741 0.02161 0.02494 0.02649 Eigenvalues --- 0.05374 0.05480 0.05679 0.05811 0.06791 Eigenvalues --- 0.07260 0.07373 0.07510 0.07697 0.10914 Eigenvalues --- 0.11682 0.12867 0.13626 0.13861 0.14817 Eigenvalues --- 0.15943 0.16006 0.16041 0.16258 0.16666 Eigenvalues --- 0.17828 0.18059 0.18849 0.20351 0.20751 Eigenvalues --- 0.21696 0.22675 0.24779 0.27026 0.28301 Eigenvalues --- 0.30354 0.32542 0.32847 0.33463 0.34191 Eigenvalues --- 0.34435 0.34510 0.34558 0.34620 0.34669 Eigenvalues --- 0.34708 0.34876 0.35060 0.35418 0.36092 Eigenvalues --- 0.36291 0.37676 0.38156 0.48018 0.53050 Eigenvalues --- 0.59522 0.895741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49670163D-03 EMin= 2.17690961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02999092 RMS(Int)= 0.00068870 Iteration 2 RMS(Cart)= 0.00102433 RMS(Int)= 0.00027811 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00027811 Iteration 1 RMS(Cart)= 0.00018842 RMS(Int)= 0.00006317 Iteration 2 RMS(Cart)= 0.00010124 RMS(Int)= 0.00007058 Iteration 3 RMS(Cart)= 0.00005440 RMS(Int)= 0.00007959 Iteration 4 RMS(Cart)= 0.00002923 RMS(Int)= 0.00008543 Iteration 5 RMS(Cart)= 0.00001570 RMS(Int)= 0.00008879 Iteration 6 RMS(Cart)= 0.00000844 RMS(Int)= 0.00009065 Iteration 7 RMS(Cart)= 0.00000453 RMS(Int)= 0.00009167 Iteration 8 RMS(Cart)= 0.00000244 RMS(Int)= 0.00009222 Iteration 9 RMS(Cart)= 0.00000131 RMS(Int)= 0.00009252 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00009268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55314 -0.00073 0.00000 -0.00428 -0.00428 2.54887 R2 2.75894 0.00080 0.00000 0.00490 0.00490 2.76384 R3 2.04154 0.00016 0.00000 -0.00005 -0.00005 2.04149 R4 2.57979 0.00081 0.00000 0.01259 0.01259 2.59238 R5 2.05150 0.00037 0.00000 0.00077 0.00077 2.05227 R6 2.75676 0.00102 0.00000 0.00364 0.00364 2.76041 R7 2.74669 0.00212 0.00000 0.00400 0.00400 2.75070 R8 2.06268 -0.00042 0.00000 -0.00096 -0.00096 2.06172 R9 2.06024 0.00047 0.00000 0.00020 0.00020 2.06044 R10 2.07639 -0.00031 0.00000 -0.00089 -0.00089 2.07550 R11 2.29663 -0.00095 0.00000 -0.00203 -0.00203 2.29460 R12 2.57210 -0.00048 0.00000 -0.00244 -0.00244 2.56966 R13 2.72503 0.00012 0.00000 0.00134 0.00134 2.72637 R14 2.86140 -0.00014 0.00000 -0.00071 -0.00071 2.86070 R15 2.06352 -0.00011 0.00000 -0.00044 -0.00044 2.06308 R16 2.06339 -0.00013 0.00000 -0.00047 -0.00047 2.06292 R17 2.06461 -0.00002 0.00000 -0.00007 -0.00007 2.06454 R18 2.06331 -0.00012 0.00000 -0.00038 -0.00038 2.06293 R19 2.06335 -0.00012 0.00000 -0.00037 -0.00037 2.06298 R20 2.07744 0.00018 0.00000 0.00047 0.00047 2.07791 R21 2.06046 0.00025 0.00000 -0.00098 -0.00098 2.05949 R22 2.06078 -0.00057 0.00000 -0.00026 -0.00026 2.06053 A1 2.07960 0.00064 0.00000 0.00367 0.00365 2.08325 A2 2.15143 -0.00062 0.00000 -0.00148 -0.00150 2.14993 A3 2.05210 -0.00003 0.00000 -0.00232 -0.00234 2.04976 A4 2.22844 -0.00012 0.00000 0.00420 0.00355 2.23199 A5 2.04483 0.00170 0.00000 0.00929 0.00864 2.05346 A6 2.00197 -0.00093 0.00000 -0.00572 -0.00636 1.99561 A7 2.06072 -0.00562 0.00000 -0.04045 -0.04050 2.02022 A8 2.08373 -0.00623 0.00000 -0.03459 -0.03465 2.04908 A9 1.93903 0.01288 0.00000 0.03949 0.03798 1.97701 A10 1.91752 -0.00018 0.00000 -0.00101 -0.00101 1.91651 A11 1.91399 0.00124 0.00000 0.00134 0.00134 1.91532 A12 1.95057 -0.00121 0.00000 -0.00362 -0.00362 1.94695 A13 1.89344 -0.00021 0.00000 0.00080 0.00080 1.89425 A14 1.89551 0.00057 0.00000 0.00279 0.00278 1.89830 A15 1.89173 -0.00020 0.00000 -0.00016 -0.00016 1.89157 A16 2.20913 -0.00018 0.00000 -0.00113 -0.00114 2.20799 A17 1.93504 -0.00006 0.00000 -0.00101 -0.00102 1.93402 A18 2.13896 0.00023 0.00000 0.00210 0.00210 2.14106 A19 2.02306 0.00006 0.00000 0.00014 0.00014 2.02320 A20 1.87953 0.00004 0.00000 0.00005 0.00005 1.87958 A21 1.89971 0.00001 0.00000 -0.00083 -0.00083 1.89888 A22 1.89967 -0.00007 0.00000 -0.00075 -0.00075 1.89892 A23 1.95325 -0.00002 0.00000 0.00040 0.00040 1.95365 A24 1.95359 0.00002 0.00000 0.00066 0.00066 1.95426 A25 1.87706 0.00000 0.00000 0.00039 0.00039 1.87745 A26 1.91545 -0.00001 0.00000 -0.00026 -0.00026 1.91520 A27 1.93789 -0.00001 0.00000 -0.00002 -0.00002 1.93787 A28 1.93809 -0.00000 0.00000 0.00017 0.00017 1.93825 A29 1.88978 0.00001 0.00000 0.00000 0.00000 1.88978 A30 1.88988 0.00001 0.00000 -0.00004 -0.00004 1.88984 A31 1.89140 0.00001 0.00000 0.00015 0.00015 1.89155 A32 1.95969 0.00013 0.00000 0.00183 0.00183 1.96152 A33 1.91664 0.00077 0.00000 -0.00100 -0.00100 1.91564 A34 1.90391 -0.00033 0.00000 -0.00220 -0.00220 1.90171 A35 1.89434 -0.00040 0.00000 0.00140 0.00140 1.89574 A36 1.89466 -0.00012 0.00000 -0.00118 -0.00118 1.89347 A37 1.89339 -0.00007 0.00000 0.00118 0.00117 1.89457 D1 3.12462 0.00311 0.00000 0.03732 0.03723 -3.12134 D2 0.12624 -0.00273 0.00000 -0.03179 -0.03170 0.09454 D3 -0.02929 0.00265 0.00000 0.02477 0.02468 -0.00462 D4 -3.02767 -0.00319 0.00000 -0.04434 -0.04425 -3.07192 D5 0.01444 -0.00034 0.00000 0.00175 0.00175 0.01619 D6 -3.11578 0.00012 0.00000 0.00586 0.00586 -3.10992 D7 -3.11554 0.00010 0.00000 0.01358 0.01358 -3.10195 D8 0.03743 0.00056 0.00000 0.01770 0.01769 0.05513 D9 -2.30384 -0.01003 0.00000 0.00000 -0.00000 -2.30384 D10 0.14357 -0.00355 0.00000 -0.03886 -0.03726 0.10631 D11 0.69751 -0.00413 0.00000 0.06871 0.06802 0.76554 D12 -3.13827 0.00235 0.00000 0.02985 0.03077 -3.10750 D13 -2.77025 -0.00044 0.00000 -0.05778 -0.05813 -2.82838 D14 -0.69065 -0.00005 0.00000 -0.05659 -0.05695 -0.74760 D15 1.40757 -0.00025 0.00000 -0.05823 -0.05859 1.34899 D16 1.01170 0.00008 0.00000 0.00287 0.00322 1.01492 D17 3.09130 0.00048 0.00000 0.00405 0.00440 3.09570 D18 -1.09366 0.00028 0.00000 0.00241 0.00277 -1.09090 D19 -1.19764 -0.00039 0.00000 -0.00656 -0.00617 -1.20381 D20 0.91167 -0.00028 0.00000 -0.00426 -0.00388 0.90779 D21 2.98456 -0.00010 0.00000 -0.00475 -0.00436 2.98020 D22 1.29410 -0.00053 0.00000 -0.07000 -0.07039 1.22371 D23 -2.87978 -0.00042 0.00000 -0.06771 -0.06809 -2.94787 D24 -0.80688 -0.00025 0.00000 -0.06819 -0.06858 -0.87546 D25 3.12832 -0.00035 0.00000 -0.00498 -0.00499 3.12333 D26 -0.00243 0.00010 0.00000 -0.00104 -0.00104 -0.00347 D27 3.13508 -0.00000 0.00000 -0.00085 -0.00085 3.13423 D28 -1.02722 0.00001 0.00000 -0.00083 -0.00083 -1.02805 D29 1.01381 -0.00002 0.00000 -0.00125 -0.00125 1.01256 D30 3.14151 0.00002 0.00000 -0.00016 -0.00016 3.14135 D31 -1.05302 0.00002 0.00000 -0.00034 -0.00034 -1.05337 D32 1.05261 0.00002 0.00000 -0.00005 -0.00005 1.05256 D33 1.05432 -0.00001 0.00000 0.00060 0.00060 1.05492 D34 -3.14021 -0.00001 0.00000 0.00042 0.00042 -3.13980 D35 -1.03458 -0.00001 0.00000 0.00071 0.00071 -1.03387 D36 -1.05434 -0.00001 0.00000 -0.00066 -0.00066 -1.05500 D37 1.03432 -0.00001 0.00000 -0.00084 -0.00084 1.03347 D38 3.13995 -0.00001 0.00000 -0.00055 -0.00055 3.13940 Item Value Threshold Converged? Maximum Force 0.009804 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.109428 0.001800 NO RMS Displacement 0.030124 0.001200 NO Predicted change in Energy=-7.693926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092804 -0.081668 -0.002052 2 6 0 0.926765 0.620530 0.792112 3 7 0 1.563788 0.195012 1.930112 4 6 0 1.468828 1.088026 3.082189 5 1 0 2.242849 0.837330 3.809074 6 1 0 1.615665 2.119741 2.761504 7 1 0 0.487956 1.013485 3.570673 8 6 0 -0.467233 0.554223 -1.194144 9 8 0 -0.249449 1.684867 -1.579660 10 8 0 -1.311259 -0.292494 -1.842028 11 6 0 -1.946200 0.233509 -3.025940 12 6 0 -2.827383 -0.856310 -3.598171 13 1 0 -3.326388 -0.492087 -4.499229 14 1 0 -2.238970 -1.736342 -3.864673 15 1 0 -3.593077 -1.158470 -2.881107 16 1 0 -2.520521 1.120767 -2.752421 17 1 0 -1.173077 0.545695 -3.730580 18 1 0 -0.172500 -1.112296 0.183649 19 6 0 1.439256 -1.212097 2.281287 20 1 0 0.419219 -1.476673 2.595296 21 1 0 1.711585 -1.830682 1.426346 22 1 0 2.122185 -1.434249 3.101770 23 1 0 1.079906 1.670184 0.559301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348803 0.000000 3 N 2.444096 1.371827 0.000000 4 C 3.574097 2.399341 1.460744 0.000000 5 H 4.471234 3.298657 2.098617 1.091017 0.000000 6 H 3.847408 2.569188 2.097257 1.090338 1.770689 7 H 3.757642 2.840312 2.125736 1.098309 1.779751 8 C 1.462560 2.427517 3.743669 4.724436 5.697094 9 O 2.393037 2.853348 4.222084 5.004151 5.997359 10 O 2.324081 3.575060 4.767872 5.820879 6.770756 11 C 3.660706 4.793874 6.073216 7.049954 8.039287 12 C 4.696769 5.962321 7.137897 8.177108 9.134711 13 H 5.664266 6.879354 8.106932 9.108718 10.090175 14 H 4.805721 6.104291 7.195181 8.365627 9.251858 15 H 4.799393 6.089856 7.181434 8.138214 9.099437 16 H 3.979930 4.969681 6.282095 7.068143 8.113152 17 H 3.987224 4.986950 6.297368 7.327182 8.282510 18 H 1.080308 2.140396 2.788168 3.992105 4.772698 19 C 2.881743 2.416363 1.455605 2.435751 2.679560 20 H 2.966278 2.811998 2.132378 2.813614 3.186454 21 H 2.778457 2.650780 2.092621 3.364462 3.616341 22 H 3.947351 3.314463 2.083046 2.605596 2.382207 23 H 2.087695 1.086015 2.071086 2.618231 3.550649 6 7 8 9 10 6 H 0.000000 7 H 1.774904 0.000000 8 C 4.736714 4.881269 0.000000 9 O 4.744836 5.245994 1.214252 0.000000 10 O 5.964753 5.851503 1.359803 2.259698 0.000000 11 C 7.052607 7.074516 2.376063 2.660288 1.442732 12 C 8.309214 8.116646 3.652295 4.144601 2.387585 13 H 9.163175 9.052032 4.493675 4.767658 3.340853 14 H 8.581015 8.383439 3.939222 4.569918 2.652629 15 H 8.349654 7.937108 3.943357 4.578010 2.652601 16 H 6.964866 7.003140 2.639165 2.617508 2.070854 17 H 7.238913 7.502409 2.632830 2.603316 2.070817 18 H 4.504324 4.053033 2.182308 3.307461 2.464187 19 C 3.370886 2.742389 4.339724 5.113808 5.041104 20 H 3.793850 2.675251 4.389782 5.279460 4.907818 21 H 4.171055 3.766257 4.159566 5.024023 4.710188 22 H 3.605994 2.980264 5.395737 6.104860 6.126441 23 H 2.310593 3.138474 2.591057 2.518442 3.916140 11 12 13 14 15 11 C 0.000000 12 C 1.513815 0.000000 13 H 2.145225 1.092506 0.000000 14 H 2.160903 1.091655 1.770115 0.000000 15 H 2.161200 1.091682 1.770172 1.770578 0.000000 16 H 1.091735 2.172163 2.510390 3.078872 2.522273 17 H 1.091649 2.172528 2.510888 2.522262 3.079316 18 H 3.906234 4.627754 5.679878 4.587881 4.592952 19 C 6.458927 7.273158 8.318964 7.181713 7.209546 20 H 6.333894 7.020279 8.082775 6.990322 6.796378 21 H 6.120712 6.840863 7.892112 6.603837 6.866255 22 H 7.542016 8.349937 9.399457 8.224492 8.278592 23 H 4.906659 6.239764 7.048373 6.495453 6.455576 16 17 18 19 20 16 H 0.000000 17 H 1.761564 0.000000 18 H 4.372675 4.367068 0.000000 19 C 6.816179 6.786505 2.647225 0.000000 20 H 6.632258 6.829501 2.509769 1.099580 0.000000 21 H 6.639568 6.368856 2.368575 1.089833 1.778194 22 H 7.896479 7.839639 3.726212 1.090384 1.777192 23 H 4.922645 4.974282 3.074383 3.376672 3.805850 21 22 23 21 H 0.000000 22 H 1.769971 0.000000 23 H 3.661537 4.145841 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7025751 0.4896747 0.4460672 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.2452136217 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.72D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.006314 0.001473 0.008550 Rot= 1.000000 -0.000237 -0.000161 -0.000453 Ang= -0.06 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 Symmetry not 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) = -479.921222616 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005770147 -0.002208792 -0.003804778 2 6 -0.007158602 0.005202422 0.004844765 3 7 -0.003809664 -0.005714765 0.000551156 4 6 0.004810927 0.002883472 -0.001644026 5 1 0.000028614 -0.000056470 -0.000013436 6 1 0.000041374 0.000069946 -0.000004286 7 1 -0.000017988 0.000000938 -0.000034348 8 6 -0.000170370 0.000123991 0.000032987 9 8 0.000046451 -0.000029425 -0.000034295 10 8 0.000036658 0.000014649 -0.000025285 11 6 -0.000006508 -0.000024908 0.000061229 12 6 -0.000002138 0.000002594 -0.000024296 13 1 -0.000002786 -0.000001419 -0.000003855 14 1 0.000001023 -0.000006050 -0.000000738 15 1 0.000008942 0.000008743 0.000001586 16 1 -0.000007565 0.000014290 -0.000014633 17 1 -0.000006385 -0.000009247 -0.000006494 18 1 0.000070746 -0.000035017 -0.000034206 19 6 0.000284295 -0.000099423 0.000068174 20 1 0.000022741 -0.000059259 0.000117832 21 1 -0.000026870 -0.000009948 0.000003806 22 1 -0.000041773 -0.000086733 0.000013628 23 1 0.000128731 0.000020409 -0.000050487 ------------------------------------------------------------------- Cartesian Forces: Max 0.007158602 RMS 0.001850542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006747027 RMS 0.001012779 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 20 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.41D-04 DEPred=-7.69D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0010D+00 6.1239D-01 Trust test= 9.63D-01 RLast= 2.04D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00250 0.00330 0.00573 0.00769 Eigenvalues --- 0.01199 0.01742 0.02160 0.02495 0.02667 Eigenvalues --- 0.05369 0.05480 0.05678 0.05813 0.06791 Eigenvalues --- 0.07264 0.07387 0.07519 0.07698 0.10922 Eigenvalues --- 0.11702 0.12883 0.13627 0.13872 0.14860 Eigenvalues --- 0.15763 0.16000 0.16037 0.16258 0.16632 Eigenvalues --- 0.17825 0.17916 0.18887 0.19987 0.20746 Eigenvalues --- 0.21701 0.22666 0.24728 0.27028 0.28299 Eigenvalues --- 0.30353 0.32548 0.32840 0.33433 0.34197 Eigenvalues --- 0.34425 0.34511 0.34557 0.34620 0.34663 Eigenvalues --- 0.34704 0.34877 0.35050 0.35409 0.36079 Eigenvalues --- 0.36288 0.37680 0.38009 0.48011 0.53048 Eigenvalues --- 0.59575 0.895731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28718402D-05 EMin= 2.16376634D-03 Quartic linear search produced a step of 0.01144. Iteration 1 RMS(Cart)= 0.00707119 RMS(Int)= 0.00004153 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54887 -0.00016 -0.00005 -0.00049 -0.00054 2.54833 R2 2.76384 0.00009 0.00006 0.00030 0.00035 2.76419 R3 2.04149 0.00001 -0.00000 0.00009 0.00009 2.04158 R4 2.59238 0.00077 0.00014 0.00170 0.00184 2.59422 R5 2.05227 0.00005 0.00001 0.00012 0.00013 2.05240 R6 2.76041 0.00012 0.00004 0.00025 0.00029 2.76069 R7 2.75070 0.00028 0.00005 0.00010 0.00014 2.75084 R8 2.06172 0.00002 -0.00001 0.00010 0.00009 2.06182 R9 2.06044 0.00007 0.00000 0.00025 0.00025 2.06069 R10 2.07550 0.00000 -0.00001 -0.00000 -0.00001 2.07549 R11 2.29460 -0.00001 -0.00002 -0.00008 -0.00010 2.29450 R12 2.56966 -0.00001 -0.00003 -0.00000 -0.00003 2.56962 R13 2.72637 -0.00001 0.00002 -0.00009 -0.00008 2.72629 R14 2.86070 0.00000 -0.00001 0.00005 0.00004 2.86073 R15 2.06308 0.00001 -0.00000 0.00003 0.00002 2.06310 R16 2.06292 -0.00000 -0.00001 0.00001 0.00001 2.06292 R17 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R18 2.06293 0.00001 -0.00000 0.00002 0.00001 2.06294 R19 2.06298 -0.00001 -0.00000 -0.00001 -0.00002 2.06297 R20 2.07791 0.00003 0.00001 0.00015 0.00016 2.07807 R21 2.05949 -0.00000 -0.00001 -0.00020 -0.00021 2.05927 R22 2.06053 0.00000 -0.00000 0.00018 0.00018 2.06070 A1 2.08325 -0.00002 0.00004 0.00000 0.00005 2.08329 A2 2.14993 -0.00000 -0.00002 -0.00020 -0.00021 2.14971 A3 2.04976 0.00002 -0.00003 0.00021 0.00019 2.04994 A4 2.23199 0.00002 0.00004 -0.00022 -0.00019 2.23181 A5 2.05346 0.00027 0.00010 0.00087 0.00096 2.05443 A6 1.99561 -0.00008 -0.00007 -0.00059 -0.00067 1.99493 A7 2.02022 -0.00072 -0.00046 -0.00024 -0.00071 2.01951 A8 2.04908 -0.00012 -0.00040 0.00377 0.00337 2.05245 A9 1.97701 0.00221 0.00043 0.00044 0.00085 1.97786 A10 1.91651 -0.00009 -0.00001 -0.00070 -0.00071 1.91580 A11 1.91532 0.00004 0.00002 0.00030 0.00031 1.91563 A12 1.94695 -0.00003 -0.00004 -0.00008 -0.00013 1.94682 A13 1.89425 0.00002 0.00001 0.00005 0.00006 1.89431 A14 1.89830 0.00005 0.00003 0.00012 0.00015 1.89844 A15 1.89157 0.00001 -0.00000 0.00033 0.00033 1.89190 A16 2.20799 0.00001 -0.00001 -0.00004 -0.00006 2.20793 A17 1.93402 -0.00002 -0.00001 -0.00016 -0.00017 1.93385 A18 2.14106 0.00001 0.00002 0.00022 0.00024 2.14131 A19 2.02320 0.00003 0.00000 0.00017 0.00017 2.02337 A20 1.87958 0.00002 0.00000 0.00010 0.00010 1.87968 A21 1.89888 0.00001 -0.00001 0.00017 0.00016 1.89904 A22 1.89892 -0.00000 -0.00001 -0.00002 -0.00003 1.89889 A23 1.95365 -0.00001 0.00000 -0.00001 -0.00000 1.95364 A24 1.95426 -0.00002 0.00001 -0.00018 -0.00017 1.95408 A25 1.87745 0.00000 0.00000 -0.00004 -0.00004 1.87741 A26 1.91520 0.00001 -0.00000 -0.00000 -0.00001 1.91519 A27 1.93787 0.00001 -0.00000 0.00003 0.00003 1.93790 A28 1.93825 -0.00002 0.00000 -0.00007 -0.00006 1.93819 A29 1.88978 -0.00000 0.00000 0.00002 0.00002 1.88980 A30 1.88984 0.00000 -0.00000 0.00002 0.00002 1.88986 A31 1.89155 0.00000 0.00000 0.00000 0.00001 1.89155 A32 1.96152 0.00009 0.00002 0.00103 0.00105 1.96257 A33 1.91564 -0.00000 -0.00001 -0.00013 -0.00014 1.91550 A34 1.90171 0.00011 -0.00003 0.00041 0.00038 1.90209 A35 1.89574 -0.00002 0.00002 0.00023 0.00024 1.89598 A36 1.89347 -0.00013 -0.00001 -0.00133 -0.00134 1.89213 A37 1.89457 -0.00004 0.00001 -0.00026 -0.00025 1.89432 D1 -3.12134 0.00175 0.00043 -0.00178 -0.00135 -3.12269 D2 0.09454 -0.00190 -0.00036 -0.00275 -0.00311 0.09143 D3 -0.00462 0.00176 0.00028 -0.00074 -0.00046 -0.00507 D4 -3.07192 -0.00189 -0.00051 -0.00171 -0.00222 -3.07414 D5 0.01619 0.00005 0.00002 0.00398 0.00400 0.02018 D6 -3.10992 -0.00001 0.00007 0.00324 0.00331 -3.10661 D7 -3.10195 0.00004 0.00016 0.00300 0.00316 -3.09880 D8 0.05513 -0.00002 0.00020 0.00227 0.00247 0.05760 D9 -2.30384 -0.00675 -0.00000 0.00000 -0.00000 -2.30384 D10 0.10631 -0.00404 -0.00043 0.00534 0.00494 0.11125 D11 0.76554 -0.00319 0.00078 0.00100 0.00177 0.76730 D12 -3.10750 -0.00048 0.00035 0.00634 0.00670 -3.10080 D13 -2.82838 0.00082 -0.00066 -0.00510 -0.00577 -2.83415 D14 -0.74760 0.00081 -0.00065 -0.00528 -0.00594 -0.75354 D15 1.34899 0.00084 -0.00067 -0.00472 -0.00539 1.34359 D16 1.01492 -0.00087 0.00004 -0.01162 -0.01158 1.00334 D17 3.09570 -0.00088 0.00005 -0.01181 -0.01175 3.08395 D18 -1.09090 -0.00086 0.00003 -0.01125 -0.01121 -1.10211 D19 -1.20381 -0.00080 -0.00007 -0.01925 -0.01932 -1.22314 D20 0.90779 -0.00078 -0.00004 -0.01837 -0.01841 0.88938 D21 2.98020 -0.00076 -0.00005 -0.01852 -0.01857 2.96163 D22 1.22371 0.00069 -0.00080 -0.01436 -0.01516 1.20855 D23 -2.94787 0.00072 -0.00078 -0.01347 -0.01425 -2.96212 D24 -0.87546 0.00073 -0.00078 -0.01362 -0.01441 -0.88987 D25 3.12333 0.00003 -0.00006 0.00029 0.00023 3.12357 D26 -0.00347 -0.00003 -0.00001 -0.00041 -0.00042 -0.00389 D27 3.13423 -0.00001 -0.00001 0.00059 0.00058 3.13480 D28 -1.02805 0.00000 -0.00001 0.00073 0.00072 -1.02733 D29 1.01256 0.00001 -0.00001 0.00076 0.00075 1.01331 D30 3.14135 0.00001 -0.00000 0.00028 0.00028 -3.14156 D31 -1.05337 0.00001 -0.00000 0.00032 0.00032 -1.05305 D32 1.05256 0.00001 -0.00000 0.00030 0.00030 1.05286 D33 1.05492 -0.00001 0.00001 0.00002 0.00002 1.05494 D34 -3.13980 -0.00001 0.00000 0.00006 0.00006 -3.13973 D35 -1.03387 -0.00001 0.00001 0.00004 0.00004 -1.03382 D36 -1.05500 0.00000 -0.00001 0.00021 0.00020 -1.05480 D37 1.03347 0.00001 -0.00001 0.00024 0.00023 1.03371 D38 3.13940 0.00000 -0.00001 0.00022 0.00022 3.13962 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.034564 0.001800 NO RMS Displacement 0.007075 0.001200 NO Predicted change in Energy=-5.160612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093635 -0.082073 -0.003685 2 6 0 0.925797 0.620352 0.791679 3 7 0 1.561123 0.194732 1.931763 4 6 0 1.463289 1.088630 3.083107 5 1 0 2.232310 0.834321 3.814104 6 1 0 1.616503 2.119817 2.763255 7 1 0 0.479401 1.018048 3.566067 8 6 0 -0.465755 0.553967 -1.196229 9 8 0 -0.245639 1.683699 -1.582925 10 8 0 -1.311338 -0.291963 -1.843076 11 6 0 -1.945733 0.233696 -3.027384 12 6 0 -2.829497 -0.855011 -3.597801 13 1 0 -3.327902 -0.491000 -4.499275 14 1 0 -2.243142 -1.736781 -3.863120 15 1 0 -3.595672 -1.154339 -2.880074 16 1 0 -2.518015 1.122637 -2.755014 17 1 0 -1.172272 0.543130 -3.732872 18 1 0 -0.171366 -1.112874 0.181764 19 6 0 1.444054 -1.212963 2.283466 20 1 0 0.429756 -1.480331 2.613586 21 1 0 1.704450 -1.830152 1.423953 22 1 0 2.139632 -1.435254 3.093342 23 1 0 1.081125 1.669712 0.558675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348517 0.000000 3 N 2.444606 1.372801 0.000000 4 C 3.574182 2.399755 1.460897 0.000000 5 H 4.470930 3.299669 2.098279 1.091066 0.000000 6 H 3.850117 2.571494 2.097713 1.090471 1.770876 7 H 3.755291 2.838074 2.125777 1.098303 1.779879 8 C 1.462746 2.427469 3.744545 4.724382 5.697508 9 O 2.393127 2.853369 4.223084 5.004637 5.999133 10 O 2.324083 3.574776 4.768365 5.819954 6.769759 11 C 3.660805 4.793791 6.073936 7.049145 8.038828 12 C 4.696787 5.962086 7.138318 8.175590 9.133021 13 H 5.664316 6.879190 8.107468 9.107319 10.088841 14 H 4.805604 6.104539 7.196099 8.364845 9.250946 15 H 4.799412 6.088923 7.180968 8.135325 9.095722 16 H 3.980183 4.969020 6.282217 7.066512 8.111845 17 H 3.987510 4.987927 6.299279 7.328118 8.284493 18 H 1.080355 2.140055 2.788162 3.992055 4.771072 19 C 2.886798 2.419724 1.455681 2.436622 2.674990 20 H 2.986337 2.824583 2.133239 2.808593 3.169867 21 H 2.772843 2.647837 2.092503 3.366042 3.618131 22 H 3.950795 3.316107 2.083457 2.612955 2.383077 23 H 2.088094 1.086082 2.071554 2.618485 3.552594 6 7 8 9 10 6 H 0.000000 7 H 1.775219 0.000000 8 C 4.739747 4.877310 0.000000 9 O 4.748374 5.242223 1.214199 0.000000 10 O 5.967178 5.846512 1.359786 2.259785 0.000000 11 C 7.055387 7.068952 2.376139 2.660694 1.442692 12 C 8.311411 8.110374 3.652402 4.145008 2.387654 13 H 9.165579 9.045580 4.493768 4.768098 3.340889 14 H 8.583650 8.378195 3.939408 4.570447 2.652609 15 H 8.350690 7.929579 3.943351 4.578185 2.652780 16 H 6.967058 6.996535 2.639122 2.617686 2.070940 17 H 7.243126 7.498539 2.633219 2.604192 2.070761 18 H 4.506757 4.051893 2.182633 3.307637 2.464428 19 C 3.371552 2.748279 4.344846 5.118075 5.046659 20 H 3.793656 2.674244 4.410782 5.298863 4.930057 21 H 4.171776 3.768507 4.154416 5.019095 4.704730 22 H 3.608483 2.999755 5.398654 6.106133 6.130622 23 H 2.312877 3.135466 2.591798 2.519315 3.916689 11 12 13 14 15 11 C 0.000000 12 C 1.513835 0.000000 13 H 2.145236 1.092504 0.000000 14 H 2.160945 1.091662 1.770132 0.000000 15 H 2.161166 1.091674 1.770177 1.770580 0.000000 16 H 1.091746 2.172188 2.510416 3.078916 2.522222 17 H 1.091652 2.172426 2.510685 2.522245 3.079209 18 H 3.906438 4.627879 5.680015 4.587221 4.593739 19 C 6.464411 7.278782 8.324564 7.186815 7.215568 20 H 6.356208 7.042378 8.105033 7.011267 6.818405 21 H 6.115367 6.835612 7.886858 6.598890 6.860952 22 H 7.545786 8.354659 9.403902 8.227514 8.285791 23 H 4.907528 6.240471 7.049188 6.496708 6.455439 16 17 18 19 20 16 H 0.000000 17 H 1.761550 0.000000 18 H 4.373663 4.366753 0.000000 19 C 6.821972 6.791564 2.652688 0.000000 20 H 6.654822 6.851162 2.531824 1.099665 0.000000 21 H 6.634150 6.364028 2.361400 1.089720 1.778326 22 H 7.901883 7.840913 3.731210 1.090478 1.776478 23 H 4.922767 4.976380 3.074668 3.378823 3.817029 21 22 23 21 H 0.000000 22 H 1.769799 0.000000 23 H 3.658728 4.145575 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6980573 0.4894038 0.4459179 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.1426703111 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.76D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000133 -0.000069 -0.000595 Rot= 1.000000 0.000123 0.000127 0.000175 Ang= 0.03 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 Symmetry not 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) = -479.921226508 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005586089 -0.002203890 -0.003943166 2 6 -0.006669140 0.004748503 0.005561232 3 7 -0.003746324 -0.005271336 0.000107807 4 6 0.004862934 0.002676482 -0.001733805 5 1 0.000005173 0.000001938 -0.000014686 6 1 0.000002614 -0.000003889 -0.000000845 7 1 0.000001923 0.000002542 0.000016773 8 6 0.000011847 -0.000044841 0.000033722 9 8 -0.000018239 0.000020677 -0.000025018 10 8 0.000002353 0.000020731 -0.000012010 11 6 0.000002932 -0.000007514 0.000015435 12 6 0.000002042 0.000005415 -0.000003610 13 1 -0.000002094 -0.000000974 -0.000002496 14 1 0.000000615 0.000000026 -0.000000097 15 1 0.000002287 0.000001923 0.000001252 16 1 -0.000003293 0.000003051 -0.000003467 17 1 0.000001214 -0.000000358 -0.000003882 18 1 -0.000007650 -0.000000163 0.000021290 19 6 0.000012369 0.000063037 -0.000015226 20 1 -0.000027560 -0.000010564 -0.000045806 21 1 0.000011328 -0.000014555 -0.000000637 22 1 -0.000010911 0.000019115 0.000021851 23 1 -0.000020511 -0.000005354 0.000025393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669140 RMS 0.001806714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006674378 RMS 0.000996861 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 20 out of 31 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 1 2 3 DE= -3.89D-06 DEPred=-5.16D-06 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 5.0010D+00 1.4542D-01 Trust test= 7.54D-01 RLast= 4.85D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00250 0.00391 0.00573 0.00767 Eigenvalues --- 0.01213 0.01749 0.02161 0.02462 0.02668 Eigenvalues --- 0.05369 0.05478 0.05678 0.05813 0.06801 Eigenvalues --- 0.07265 0.07389 0.07513 0.07688 0.10918 Eigenvalues --- 0.11620 0.12904 0.13627 0.13841 0.14863 Eigenvalues --- 0.15717 0.16000 0.16037 0.16259 0.16678 Eigenvalues --- 0.17841 0.17914 0.18835 0.19968 0.20769 Eigenvalues --- 0.21700 0.22663 0.24823 0.27105 0.28304 Eigenvalues --- 0.30346 0.32532 0.32839 0.33496 0.34193 Eigenvalues --- 0.34414 0.34511 0.34556 0.34620 0.34667 Eigenvalues --- 0.34716 0.34876 0.35035 0.35410 0.36098 Eigenvalues --- 0.36287 0.37648 0.38068 0.47999 0.53293 Eigenvalues --- 0.59711 0.895751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66339875D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65120 0.34880 Iteration 1 RMS(Cart)= 0.00281013 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54833 0.00002 0.00019 -0.00011 0.00007 2.54840 R2 2.76419 -0.00000 -0.00012 0.00009 -0.00003 2.76416 R3 2.04158 0.00001 -0.00003 0.00004 0.00001 2.04159 R4 2.59422 -0.00008 -0.00064 0.00046 -0.00018 2.59404 R5 2.05240 -0.00001 -0.00004 -0.00000 -0.00005 2.05235 R6 2.76069 -0.00005 -0.00010 -0.00001 -0.00011 2.76058 R7 2.75084 -0.00006 -0.00005 -0.00002 -0.00007 2.75077 R8 2.06182 -0.00001 -0.00003 -0.00000 -0.00003 2.06178 R9 2.06069 -0.00000 -0.00009 0.00009 0.00000 2.06069 R10 2.07549 0.00001 0.00000 0.00001 0.00002 2.07551 R11 2.29450 0.00002 0.00003 -0.00001 0.00002 2.29453 R12 2.56962 -0.00001 0.00001 -0.00002 -0.00001 2.56961 R13 2.72629 -0.00000 0.00003 -0.00002 0.00000 2.72630 R14 2.86073 -0.00000 -0.00001 -0.00000 -0.00002 2.86072 R15 2.06310 0.00000 -0.00001 0.00002 0.00001 2.06311 R16 2.06292 0.00000 -0.00000 0.00001 0.00001 2.06293 R17 2.06453 0.00000 0.00000 0.00001 0.00001 2.06454 R18 2.06294 0.00000 -0.00000 0.00001 0.00000 2.06294 R19 2.06297 -0.00000 0.00001 -0.00001 -0.00001 2.06296 R20 2.07807 0.00001 -0.00006 0.00007 0.00001 2.07808 R21 2.05927 0.00001 0.00007 0.00006 0.00013 2.05940 R22 2.06070 0.00001 -0.00006 0.00000 -0.00006 2.06064 A1 2.08329 0.00000 -0.00002 0.00009 0.00007 2.08337 A2 2.14971 -0.00002 0.00007 -0.00026 -0.00019 2.14953 A3 2.04994 0.00001 -0.00006 0.00018 0.00011 2.05005 A4 2.23181 0.00001 0.00006 -0.00052 -0.00046 2.23135 A5 2.05443 0.00023 -0.00033 0.00060 0.00026 2.05469 A6 1.99493 -0.00004 0.00024 -0.00009 0.00015 1.99508 A7 2.01951 -0.00045 0.00025 -0.00013 0.00012 2.01963 A8 2.05245 -0.00053 -0.00118 0.00063 -0.00055 2.05190 A9 1.97786 0.00227 -0.00030 0.00066 0.00036 1.97822 A10 1.91580 -0.00002 0.00025 -0.00035 -0.00010 1.91570 A11 1.91563 -0.00001 -0.00011 0.00001 -0.00009 1.91554 A12 1.94682 0.00003 0.00004 0.00022 0.00026 1.94709 A13 1.89431 0.00000 -0.00002 -0.00010 -0.00012 1.89419 A14 1.89844 -0.00000 -0.00005 0.00010 0.00004 1.89849 A15 1.89190 -0.00000 -0.00012 0.00011 -0.00000 1.89190 A16 2.20793 0.00002 0.00002 0.00003 0.00005 2.20798 A17 1.93385 0.00003 0.00006 0.00004 0.00010 1.93395 A18 2.14131 -0.00005 -0.00008 -0.00007 -0.00015 2.14115 A19 2.02337 -0.00002 -0.00006 -0.00000 -0.00006 2.02330 A20 1.87968 0.00001 -0.00003 0.00006 0.00003 1.87971 A21 1.89904 0.00000 -0.00005 0.00012 0.00006 1.89910 A22 1.89889 -0.00000 0.00001 -0.00003 -0.00002 1.89886 A23 1.95364 -0.00000 0.00000 -0.00001 -0.00001 1.95364 A24 1.95408 -0.00000 0.00006 -0.00011 -0.00005 1.95403 A25 1.87741 0.00000 0.00001 -0.00002 -0.00001 1.87740 A26 1.91519 0.00000 0.00000 0.00003 0.00003 1.91522 A27 1.93790 -0.00000 -0.00001 0.00002 0.00001 1.93790 A28 1.93819 -0.00000 0.00002 -0.00007 -0.00005 1.93814 A29 1.88980 -0.00000 -0.00001 0.00001 0.00000 1.88980 A30 1.88986 0.00000 -0.00001 0.00001 0.00001 1.88986 A31 1.89155 0.00000 -0.00000 0.00001 0.00000 1.89156 A32 1.96257 -0.00001 -0.00037 0.00022 -0.00014 1.96243 A33 1.91550 0.00002 0.00005 0.00005 0.00010 1.91560 A34 1.90209 -0.00002 -0.00013 0.00016 0.00003 1.90212 A35 1.89598 -0.00002 -0.00008 -0.00017 -0.00026 1.89572 A36 1.89213 0.00002 0.00047 -0.00035 0.00012 1.89225 A37 1.89432 0.00001 0.00009 0.00008 0.00016 1.89448 D1 -3.12269 0.00179 0.00047 -0.00110 -0.00063 -3.12332 D2 0.09143 -0.00179 0.00109 -0.00093 0.00016 0.09159 D3 -0.00507 0.00180 0.00016 -0.00079 -0.00064 -0.00571 D4 -3.07414 -0.00178 0.00077 -0.00063 0.00015 -3.07398 D5 0.02018 -0.00000 -0.00139 0.00102 -0.00038 0.01981 D6 -3.10661 0.00000 -0.00115 0.00079 -0.00036 -3.10697 D7 -3.09880 -0.00001 -0.00110 0.00073 -0.00037 -3.09916 D8 0.05760 -0.00001 -0.00086 0.00051 -0.00035 0.05724 D9 -2.30384 -0.00667 0.00000 0.00000 0.00000 -2.30384 D10 0.11125 -0.00404 -0.00172 0.00178 0.00006 0.11131 D11 0.76730 -0.00319 -0.00062 -0.00015 -0.00076 0.76654 D12 -3.10080 -0.00055 -0.00234 0.00164 -0.00070 -3.10149 D13 -2.83415 0.00072 0.00201 -0.00162 0.00039 -2.83375 D14 -0.75354 0.00071 0.00207 -0.00194 0.00013 -0.75341 D15 1.34359 0.00072 0.00188 -0.00165 0.00023 1.34382 D16 1.00334 -0.00070 0.00404 -0.00334 0.00070 1.00404 D17 3.08395 -0.00072 0.00410 -0.00366 0.00044 3.08439 D18 -1.10211 -0.00070 0.00391 -0.00337 0.00054 -1.10156 D19 -1.22314 -0.00072 0.00674 0.00124 0.00798 -1.21516 D20 0.88938 -0.00074 0.00642 0.00120 0.00763 0.89701 D21 2.96163 -0.00073 0.00648 0.00143 0.00790 2.96953 D22 1.20855 0.00080 0.00529 0.00267 0.00795 1.21650 D23 -2.96212 0.00078 0.00497 0.00263 0.00760 -2.95452 D24 -0.88987 0.00079 0.00502 0.00286 0.00788 -0.88199 D25 3.12357 0.00000 -0.00008 0.00014 0.00006 3.12363 D26 -0.00389 0.00000 0.00015 -0.00007 0.00007 -0.00382 D27 3.13480 -0.00000 -0.00020 0.00030 0.00010 3.13490 D28 -1.02733 -0.00000 -0.00025 0.00040 0.00014 -1.02718 D29 1.01331 0.00000 -0.00026 0.00041 0.00015 1.01346 D30 -3.14156 0.00000 -0.00010 0.00013 0.00003 -3.14153 D31 -1.05305 0.00000 -0.00011 0.00017 0.00006 -1.05299 D32 1.05286 0.00000 -0.00010 0.00014 0.00004 1.05290 D33 1.05494 -0.00000 -0.00001 -0.00005 -0.00006 1.05488 D34 -3.13973 -0.00000 -0.00002 -0.00002 -0.00004 -3.13977 D35 -1.03382 -0.00000 -0.00002 -0.00004 -0.00006 -1.03388 D36 -1.05480 0.00000 -0.00007 0.00006 -0.00001 -1.05481 D37 1.03371 0.00000 -0.00008 0.00010 0.00002 1.03373 D38 3.13962 0.00000 -0.00008 0.00007 -0.00000 3.13962 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016904 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-7.799343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094093 -0.081848 -0.003589 2 6 0 0.926465 0.620691 0.791521 3 7 0 1.561433 0.194794 1.931586 4 6 0 1.464001 1.088585 3.082973 5 1 0 2.233139 0.833995 3.813724 6 1 0 1.617633 2.119711 2.763118 7 1 0 0.480210 1.018472 3.566221 8 6 0 -0.465877 0.554057 -1.195914 9 8 0 -0.246444 1.683949 -1.582569 10 8 0 -1.311220 -0.292103 -1.842763 11 6 0 -1.945967 0.233574 -3.026877 12 6 0 -2.829526 -0.855254 -3.597355 13 1 0 -3.328165 -0.491244 -4.498706 14 1 0 -2.242991 -1.736843 -3.862885 15 1 0 -3.595508 -1.154863 -2.879545 16 1 0 -2.518440 1.122346 -2.754334 17 1 0 -1.172695 0.543286 -3.732454 18 1 0 -0.170567 -1.112705 0.182077 19 6 0 1.443286 -1.212954 2.282567 20 1 0 0.426670 -1.481359 2.604641 21 1 0 1.710907 -1.830086 1.425147 22 1 0 2.132701 -1.434319 3.097905 23 1 0 1.081608 1.670119 0.558819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348556 0.000000 3 N 2.444282 1.372705 0.000000 4 C 3.573992 2.399712 1.460838 0.000000 5 H 4.470588 3.299485 2.098145 1.091048 0.000000 6 H 3.850026 2.571375 2.097596 1.090472 1.770787 7 H 3.755440 2.838368 2.125917 1.098312 1.779901 8 C 1.462731 2.427541 3.744371 4.724302 5.697326 9 O 2.393153 2.853513 4.223184 5.004734 5.999227 10 O 2.324150 3.574896 4.768114 5.819882 6.769521 11 C 3.660820 4.793839 6.073690 7.049056 8.038610 12 C 4.696899 5.962224 7.138089 8.175553 9.132811 13 H 5.664409 6.879301 8.107247 9.107281 10.088649 14 H 4.805740 6.104664 7.195884 8.364794 9.250690 15 H 4.799547 6.089135 7.180710 8.135313 9.095523 16 H 3.980202 4.969117 6.282003 7.066479 8.111722 17 H 3.987478 4.987867 6.299068 7.327999 8.284264 18 H 1.080363 2.139991 2.787500 3.991577 4.770357 19 C 2.885521 2.419210 1.455645 2.436834 2.675502 20 H 2.978607 2.820605 2.133115 2.812378 3.175858 21 H 2.776997 2.650120 2.092597 3.365708 3.615986 22 H 3.950236 3.316244 2.083424 2.610062 2.380699 23 H 2.088271 1.086057 2.071547 2.618350 3.552398 6 7 8 9 10 6 H 0.000000 7 H 1.775227 0.000000 8 C 4.739855 4.877366 0.000000 9 O 4.748649 5.242226 1.214212 0.000000 10 O 5.967342 5.846703 1.359780 2.259697 0.000000 11 C 7.055551 7.069041 2.376089 2.660450 1.442693 12 C 8.311634 8.110612 3.652384 4.144784 2.387674 13 H 9.165811 9.045773 4.493748 4.767843 3.340922 14 H 8.583784 8.378497 3.939427 4.570324 2.652615 15 H 8.351008 7.929866 3.943300 4.577908 2.652781 16 H 6.967361 6.996579 2.639060 2.617327 2.070992 17 H 7.243170 7.498571 2.633200 2.604047 2.070748 18 H 4.506434 4.051896 2.182696 3.307719 2.464641 19 C 3.371644 2.748553 4.343623 5.117276 5.045158 20 H 3.796210 2.678928 4.402701 5.291973 4.920771 21 H 4.171302 3.770026 4.158424 5.022552 4.709340 22 H 3.606730 2.994365 5.398437 6.106616 6.129881 23 H 2.312659 3.135409 2.592180 2.519813 3.917082 11 12 13 14 15 11 C 0.000000 12 C 1.513826 0.000000 13 H 2.145254 1.092509 0.000000 14 H 2.160943 1.091663 1.770137 0.000000 15 H 2.161122 1.091671 1.770182 1.770582 0.000000 16 H 1.091751 2.172179 2.510410 3.078915 2.522189 17 H 1.091655 2.172384 2.510665 2.522208 3.079154 18 H 3.906647 4.628223 5.680349 4.587614 4.594076 19 C 6.462946 7.277249 8.323056 7.185379 7.213891 20 H 6.346998 7.032750 8.095471 7.001518 6.808878 21 H 6.119799 6.840421 7.891564 6.603430 6.866174 22 H 7.545220 8.353773 9.403134 8.227442 8.283742 23 H 4.907860 6.240854 7.049549 6.497062 6.455873 16 17 18 19 20 16 H 0.000000 17 H 1.761550 0.000000 18 H 4.373839 4.366935 0.000000 19 C 6.820504 6.790303 2.650779 0.000000 20 H 6.646169 6.842217 2.522184 1.099672 0.000000 21 H 6.638697 6.367803 2.366390 1.089790 1.778223 22 H 7.900528 7.841579 3.729682 1.090445 1.776531 23 H 4.923148 4.976612 3.074734 3.378496 3.813941 21 22 23 21 H 0.000000 22 H 1.769932 0.000000 23 H 3.660325 4.145997 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6980401 0.4894834 0.4459709 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.1613729065 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000081 0.000057 0.000070 Rot= 1.000000 -0.000023 -0.000039 -0.000039 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.921227188 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005612589 -0.002188442 -0.003952623 2 6 -0.006747817 0.004755439 0.005538374 3 7 -0.003699421 -0.005295185 0.000106477 4 6 0.004864434 0.002699472 -0.001703529 5 1 0.000002835 0.000003659 0.000000671 6 1 -0.000008085 -0.000001124 -0.000000529 7 1 0.000002946 -0.000001671 0.000002452 8 6 0.000002876 -0.000019922 0.000000528 9 8 0.000003290 0.000015513 -0.000000006 10 8 -0.000004790 0.000006542 -0.000002688 11 6 0.000006980 -0.000004428 0.000001276 12 6 -0.000001426 -0.000001063 0.000001466 13 1 0.000000601 0.000000190 0.000001158 14 1 -0.000000224 0.000000564 0.000000177 15 1 -0.000001832 -0.000002330 -0.000000032 16 1 0.000001377 -0.000001798 0.000001426 17 1 0.000000615 0.000002662 -0.000000727 18 1 -0.000003852 0.000008248 -0.000000683 19 6 -0.000010650 0.000026476 0.000007191 20 1 -0.000007016 -0.000010675 0.000006018 21 1 -0.000006133 0.000003275 -0.000000941 22 1 0.000002818 0.000005304 -0.000005619 23 1 -0.000010115 -0.000000707 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747817 RMS 0.001811096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697267 RMS 0.001000119 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 20 out of 31 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 1 2 3 4 DE= -6.80D-07 DEPred=-7.80D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.93D-02 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00234 0.00250 0.00424 0.00573 0.00767 Eigenvalues --- 0.01269 0.01748 0.02160 0.02473 0.02684 Eigenvalues --- 0.05370 0.05482 0.05678 0.05813 0.06799 Eigenvalues --- 0.07265 0.07388 0.07523 0.07697 0.10922 Eigenvalues --- 0.11646 0.12901 0.13627 0.13848 0.14857 Eigenvalues --- 0.15727 0.16000 0.16039 0.16263 0.16675 Eigenvalues --- 0.17863 0.18023 0.18772 0.20003 0.20767 Eigenvalues --- 0.21693 0.22669 0.24941 0.27122 0.28309 Eigenvalues --- 0.30393 0.32494 0.32846 0.33475 0.34182 Eigenvalues --- 0.34400 0.34511 0.34557 0.34621 0.34664 Eigenvalues --- 0.34687 0.34874 0.35059 0.35410 0.36092 Eigenvalues --- 0.36291 0.37601 0.38101 0.47984 0.53265 Eigenvalues --- 0.59693 0.895371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.01239417D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55090 0.29409 0.15501 Iteration 1 RMS(Cart)= 0.00066229 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54840 0.00000 0.00005 -0.00004 0.00001 2.54841 R2 2.76416 -0.00001 -0.00004 0.00003 -0.00001 2.76415 R3 2.04159 -0.00001 -0.00002 0.00001 -0.00001 2.04158 R4 2.59404 0.00001 -0.00020 0.00020 -0.00001 2.59403 R5 2.05235 -0.00000 0.00000 -0.00001 -0.00000 2.05235 R6 2.76058 -0.00001 0.00001 -0.00003 -0.00002 2.76056 R7 2.75077 -0.00002 0.00001 -0.00005 -0.00004 2.75073 R8 2.06178 0.00000 0.00000 0.00002 0.00002 2.06180 R9 2.06069 -0.00000 -0.00004 0.00003 -0.00001 2.06068 R10 2.07551 -0.00000 -0.00001 -0.00001 -0.00001 2.07550 R11 2.29453 0.00002 0.00000 0.00002 0.00002 2.29455 R12 2.56961 -0.00000 0.00001 -0.00003 -0.00002 2.56959 R13 2.72630 -0.00001 0.00001 -0.00002 -0.00001 2.72629 R14 2.86072 0.00000 0.00000 -0.00000 0.00000 2.86072 R15 2.06311 -0.00000 -0.00001 0.00000 -0.00000 2.06311 R16 2.06293 0.00000 -0.00000 0.00001 0.00000 2.06293 R17 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R18 2.06294 -0.00000 -0.00000 0.00000 -0.00000 2.06294 R19 2.06296 0.00000 0.00001 -0.00000 0.00000 2.06296 R20 2.07808 0.00001 -0.00003 0.00005 0.00002 2.07810 R21 2.05940 -0.00000 -0.00003 0.00001 -0.00001 2.05939 R22 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 A1 2.08337 -0.00001 -0.00004 -0.00000 -0.00004 2.08332 A2 2.14953 0.00001 0.00012 -0.00007 0.00004 2.14957 A3 2.05005 0.00000 -0.00008 0.00008 0.00000 2.05005 A4 2.23135 0.00008 0.00023 -0.00014 0.00009 2.23144 A5 2.05469 0.00019 -0.00027 0.00018 -0.00009 2.05460 A6 1.99508 -0.00006 0.00004 -0.00004 0.00000 1.99508 A7 2.01963 -0.00046 0.00006 0.00001 0.00007 2.01970 A8 2.05190 -0.00048 -0.00028 0.00032 0.00005 2.05195 A9 1.97822 0.00223 -0.00029 0.00012 -0.00018 1.97804 A10 1.91570 0.00000 0.00015 -0.00006 0.00009 1.91579 A11 1.91554 -0.00000 -0.00001 0.00002 0.00001 1.91556 A12 1.94709 0.00000 -0.00010 0.00001 -0.00008 1.94700 A13 1.89419 0.00000 0.00004 -0.00001 0.00003 1.89422 A14 1.89849 -0.00000 -0.00004 0.00003 -0.00001 1.89847 A15 1.89190 -0.00000 -0.00005 0.00001 -0.00004 1.89186 A16 2.20798 -0.00000 -0.00001 -0.00000 -0.00002 2.20797 A17 1.93395 -0.00000 -0.00002 0.00003 0.00001 1.93396 A18 2.14115 0.00001 0.00003 -0.00002 0.00001 2.14116 A19 2.02330 0.00000 0.00000 0.00001 0.00001 2.02331 A20 1.87971 -0.00000 -0.00003 0.00002 -0.00001 1.87970 A21 1.89910 -0.00000 -0.00005 0.00003 -0.00003 1.89907 A22 1.89886 0.00000 0.00002 -0.00000 0.00001 1.89887 A23 1.95364 0.00000 0.00000 -0.00001 -0.00000 1.95364 A24 1.95403 0.00000 0.00005 -0.00003 0.00002 1.95406 A25 1.87740 -0.00000 0.00001 -0.00001 -0.00000 1.87740 A26 1.91522 -0.00000 -0.00001 0.00001 -0.00001 1.91521 A27 1.93790 -0.00000 -0.00001 0.00000 -0.00000 1.93790 A28 1.93814 0.00000 0.00003 -0.00001 0.00002 1.93816 A29 1.88980 0.00000 -0.00000 0.00000 -0.00000 1.88980 A30 1.88986 -0.00000 -0.00001 0.00000 -0.00000 1.88986 A31 1.89156 -0.00000 -0.00000 -0.00000 -0.00000 1.89156 A32 1.96243 0.00002 -0.00010 0.00015 0.00005 1.96248 A33 1.91560 -0.00000 -0.00002 0.00003 0.00000 1.91561 A34 1.90212 -0.00001 -0.00007 0.00003 -0.00004 1.90208 A35 1.89572 -0.00000 0.00008 -0.00009 -0.00001 1.89571 A36 1.89225 -0.00000 0.00016 -0.00014 0.00002 1.89226 A37 1.89448 0.00000 -0.00003 0.00001 -0.00003 1.89446 D1 -3.12332 0.00181 0.00049 -0.00033 0.00016 -3.12317 D2 0.09159 -0.00180 0.00041 -0.00025 0.00017 0.09176 D3 -0.00571 0.00181 0.00036 -0.00023 0.00012 -0.00559 D4 -3.07398 -0.00180 0.00028 -0.00015 0.00013 -3.07385 D5 0.01981 -0.00000 -0.00045 0.00033 -0.00012 0.01969 D6 -3.10697 -0.00000 -0.00035 0.00026 -0.00009 -3.10706 D7 -3.09916 -0.00000 -0.00032 0.00024 -0.00008 -3.09925 D8 0.05724 0.00000 -0.00022 0.00017 -0.00006 0.05719 D9 -2.30384 -0.00670 -0.00000 0.00000 0.00000 -2.30384 D10 0.11131 -0.00408 -0.00079 0.00063 -0.00016 0.11116 D11 0.76654 -0.00318 0.00007 -0.00009 -0.00001 0.76653 D12 -3.10149 -0.00056 -0.00073 0.00055 -0.00017 -3.10166 D13 -2.83375 0.00073 0.00072 0.00072 0.00144 -2.83232 D14 -0.75341 0.00073 0.00086 0.00068 0.00154 -0.75186 D15 1.34382 0.00073 0.00073 0.00072 0.00145 1.34527 D16 1.00404 -0.00072 0.00148 0.00002 0.00150 1.00555 D17 3.08439 -0.00072 0.00162 -0.00002 0.00161 3.08600 D18 -1.10156 -0.00072 0.00149 0.00002 0.00151 -1.10005 D19 -1.21516 -0.00076 -0.00059 -0.00031 -0.00090 -1.21606 D20 0.89701 -0.00076 -0.00057 -0.00031 -0.00088 0.89613 D21 2.96953 -0.00076 -0.00067 -0.00026 -0.00093 2.96860 D22 1.21650 0.00076 -0.00122 0.00027 -0.00096 1.21555 D23 -2.95452 0.00076 -0.00121 0.00027 -0.00093 -2.95545 D24 -0.88199 0.00075 -0.00131 0.00032 -0.00099 -0.88298 D25 3.12363 -0.00000 -0.00006 0.00005 -0.00001 3.12362 D26 -0.00382 0.00000 0.00003 -0.00001 0.00002 -0.00380 D27 3.13490 0.00000 -0.00013 0.00013 0.00000 3.13490 D28 -1.02718 0.00000 -0.00018 0.00016 -0.00002 -1.02721 D29 1.01346 -0.00000 -0.00019 0.00015 -0.00003 1.01343 D30 -3.14153 -0.00000 -0.00006 0.00002 -0.00004 -3.14157 D31 -1.05299 -0.00000 -0.00007 0.00002 -0.00005 -1.05304 D32 1.05290 -0.00000 -0.00006 0.00002 -0.00005 1.05285 D33 1.05488 0.00000 0.00002 -0.00003 -0.00000 1.05488 D34 -3.13977 0.00000 0.00001 -0.00002 -0.00001 -3.13978 D35 -1.03388 0.00000 0.00002 -0.00003 -0.00001 -1.03389 D36 -1.05481 0.00000 -0.00003 0.00001 -0.00002 -1.05483 D37 1.03373 -0.00000 -0.00004 0.00002 -0.00003 1.03370 D38 3.13962 0.00000 -0.00003 0.00001 -0.00002 3.13959 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-4.951864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093920 -0.081932 -0.003545 2 6 0 0.926362 0.620571 0.791530 3 7 0 1.561422 0.194751 1.931566 4 6 0 1.464128 1.088537 3.082954 5 1 0 2.234250 0.834957 3.813035 6 1 0 1.616172 2.119813 2.762847 7 1 0 0.480878 1.017295 3.567124 8 6 0 -0.465899 0.553993 -1.195923 9 8 0 -0.246349 1.683883 -1.582553 10 8 0 -1.311250 -0.292094 -1.842829 11 6 0 -1.945868 0.233610 -3.026995 12 6 0 -2.829462 -0.855169 -3.597515 13 1 0 -3.328040 -0.491123 -4.498884 14 1 0 -2.242959 -1.736782 -3.863028 15 1 0 -3.595496 -1.154755 -2.879748 16 1 0 -2.518304 1.122410 -2.754478 17 1 0 -1.172528 0.543286 -3.732515 18 1 0 -0.170878 -1.112741 0.182146 19 6 0 1.443191 -1.212904 2.282798 20 1 0 0.426824 -1.481020 2.605934 21 1 0 1.709775 -1.830203 1.425184 22 1 0 2.133396 -1.434372 3.097441 23 1 0 1.081461 1.669989 0.558761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348560 0.000000 3 N 2.444335 1.372701 0.000000 4 C 3.574066 2.399752 1.460826 0.000000 5 H 4.470792 3.299398 2.098210 1.091058 0.000000 6 H 3.849397 2.570925 2.097591 1.090466 1.770810 7 H 3.756024 2.838973 2.125842 1.098306 1.779896 8 C 1.462724 2.427507 3.744366 4.724355 5.697315 9 O 2.393147 2.853446 4.223101 5.004710 5.998867 10 O 2.324142 3.574872 4.768157 5.819983 6.769757 11 C 3.660812 4.793805 6.073707 7.049145 8.038719 12 C 4.696879 5.962192 7.138132 8.175669 9.133124 13 H 5.664389 6.879264 8.107277 9.107384 10.088882 14 H 4.805740 6.104639 7.195934 8.364902 9.251010 15 H 4.799508 6.089110 7.180788 8.135475 9.096055 16 H 3.980173 4.969078 6.282016 7.066577 8.111819 17 H 3.987481 4.987815 6.299030 7.328020 8.284113 18 H 1.080355 2.140013 2.787628 3.991686 4.770904 19 C 2.885654 2.419220 1.455623 2.436662 2.676029 20 H 2.979540 2.821043 2.133142 2.811791 3.176103 21 H 2.776456 2.649820 2.092575 3.365648 3.616626 22 H 3.950275 3.316165 2.083377 2.610211 2.381617 23 H 2.088217 1.086055 2.071541 2.618410 3.551971 6 7 8 9 10 6 H 0.000000 7 H 1.775190 0.000000 8 C 4.739058 4.878284 0.000000 9 O 4.747791 5.243317 1.214223 0.000000 10 O 5.966519 5.847548 1.359768 2.259701 0.000000 11 C 7.054655 7.070054 2.376084 2.660464 1.442690 12 C 8.310739 8.111506 3.652371 4.144796 2.387665 13 H 9.164876 9.046749 4.493736 4.767857 3.340910 14 H 8.583032 8.379224 3.939422 4.570336 2.652623 15 H 8.350039 7.930749 3.943281 4.577922 2.652765 16 H 6.966317 6.997771 2.639045 2.617334 2.070967 17 H 7.242377 7.499545 2.633200 2.604056 2.070754 18 H 4.505882 4.052150 2.182685 3.307713 2.464636 19 C 3.371554 2.747604 4.343737 5.117311 5.045358 20 H 3.795414 2.677384 4.403675 5.292750 4.921985 21 H 4.171418 3.769130 4.157902 5.022121 4.708745 22 H 3.607174 2.993674 5.398417 6.106476 6.129980 23 H 2.312197 3.136393 2.592043 2.519622 3.916946 11 12 13 14 15 11 C 0.000000 12 C 1.513827 0.000000 13 H 2.145249 1.092508 0.000000 14 H 2.160939 1.091662 1.770135 0.000000 15 H 2.161137 1.091673 1.770181 1.770580 0.000000 16 H 1.091749 2.172176 2.510401 3.078909 2.522205 17 H 1.091656 2.172402 2.510687 2.522215 3.079177 18 H 3.906639 4.628201 5.680327 4.587633 4.594014 19 C 6.463128 7.277474 8.323270 7.185634 7.214128 20 H 6.348189 7.034050 8.096748 7.002901 6.810155 21 H 6.119227 6.839800 7.890962 6.602880 6.865462 22 H 7.545281 8.353913 9.403252 8.227519 8.284031 23 H 4.907703 6.240702 7.049388 6.496928 6.455730 16 17 18 19 20 16 H 0.000000 17 H 1.761548 0.000000 18 H 4.373793 4.366956 0.000000 19 C 6.820652 6.790449 2.651036 0.000000 20 H 6.647228 6.843368 2.523416 1.099685 0.000000 21 H 6.638083 6.367337 2.365745 1.089783 1.778220 22 H 7.900658 7.841465 3.729889 1.090446 1.776554 23 H 4.922976 4.976442 3.074699 3.378495 3.814227 21 22 23 21 H 0.000000 22 H 1.769910 0.000000 23 H 3.660165 4.145904 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6983827 0.4894702 0.4459609 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.1614519275 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000022 -0.000036 -0.000005 Rot= 1.000000 0.000007 0.000008 0.000017 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) = -479.921227227 A.U. after 6 cycles NFock= 6 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005618470 -0.002188341 -0.003947181 2 6 -0.006759761 0.004762816 0.005535767 3 7 -0.003719278 -0.005293617 0.000110986 4 6 0.004867730 0.002713642 -0.001703499 5 1 -0.000000096 -0.000001482 -0.000000414 6 1 0.000000398 -0.000001372 0.000000904 7 1 -0.000002602 0.000001745 0.000002167 8 6 0.000001956 -0.000002290 0.000002889 9 8 0.000000537 0.000003087 -0.000000229 10 8 -0.000003720 0.000001264 -0.000004926 11 6 0.000003070 -0.000003266 0.000004968 12 6 -0.000000473 -0.000000287 -0.000000768 13 1 0.000000144 -0.000000111 0.000000292 14 1 -0.000000011 -0.000000468 -0.000000183 15 1 -0.000000202 -0.000000524 0.000000189 16 1 -0.000000158 0.000000336 -0.000000494 17 1 -0.000000001 0.000000679 -0.000000816 18 1 -0.000002268 0.000001821 0.000000680 19 6 0.000002303 0.000006060 -0.000002676 20 1 -0.000002195 -0.000001630 0.000000686 21 1 -0.000001297 0.000000887 -0.000000151 22 1 -0.000000321 0.000001726 0.000001779 23 1 -0.000002225 -0.000000675 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759761 RMS 0.001812950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006700551 RMS 0.001000576 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 20 out of 31 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 1 2 3 4 5 DE= -3.97D-08 DEPred=-4.95D-08 R= 8.03D-01 Trust test= 8.03D-01 RLast= 4.38D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00250 0.00338 0.00428 0.00573 0.00764 Eigenvalues --- 0.01237 0.01738 0.02156 0.02465 0.02665 Eigenvalues --- 0.05372 0.05480 0.05678 0.05813 0.06801 Eigenvalues --- 0.07264 0.07388 0.07532 0.07701 0.10921 Eigenvalues --- 0.11531 0.12900 0.13627 0.13785 0.14853 Eigenvalues --- 0.15585 0.16000 0.16039 0.16257 0.16685 Eigenvalues --- 0.17847 0.17891 0.18723 0.19865 0.20748 Eigenvalues --- 0.21699 0.22662 0.24919 0.27115 0.28285 Eigenvalues --- 0.30298 0.32453 0.32804 0.33456 0.34183 Eigenvalues --- 0.34378 0.34510 0.34555 0.34619 0.34628 Eigenvalues --- 0.34676 0.34874 0.35013 0.35404 0.36093 Eigenvalues --- 0.36290 0.37543 0.37910 0.47929 0.53093 Eigenvalues --- 0.59574 0.894601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.82210296D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.71805 0.19562 0.05950 0.02684 Iteration 1 RMS(Cart)= 0.00008694 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54841 -0.00000 0.00001 -0.00001 -0.00001 2.54840 R2 2.76415 -0.00000 -0.00000 0.00000 -0.00000 2.76415 R3 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R4 2.59403 0.00001 -0.00003 0.00005 0.00002 2.59405 R5 2.05235 -0.00000 0.00000 -0.00000 -0.00000 2.05234 R6 2.76056 -0.00001 0.00001 -0.00002 -0.00001 2.76055 R7 2.75073 -0.00001 0.00001 -0.00003 -0.00001 2.75072 R8 2.06180 0.00000 -0.00001 0.00000 -0.00000 2.06180 R9 2.06068 -0.00000 -0.00000 0.00000 -0.00000 2.06068 R10 2.07550 0.00000 0.00000 0.00001 0.00001 2.07551 R11 2.29455 0.00000 -0.00001 0.00001 0.00000 2.29455 R12 2.56959 0.00000 0.00001 -0.00000 0.00000 2.56959 R13 2.72629 -0.00000 0.00000 -0.00002 -0.00001 2.72628 R14 2.86072 0.00000 0.00000 0.00000 0.00000 2.86072 R15 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R16 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R17 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R18 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R19 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R20 2.07810 0.00000 -0.00001 0.00002 0.00001 2.07811 R21 2.05939 -0.00000 -0.00000 0.00000 -0.00000 2.05939 R22 2.06064 0.00000 0.00000 0.00000 0.00000 2.06065 A1 2.08332 -0.00000 0.00000 -0.00001 -0.00001 2.08331 A2 2.14957 0.00000 0.00001 0.00000 0.00001 2.14958 A3 2.05005 -0.00000 -0.00001 0.00001 -0.00000 2.05005 A4 2.23144 0.00006 0.00002 -0.00001 0.00001 2.23145 A5 2.05460 0.00020 -0.00002 0.00002 -0.00001 2.05459 A6 1.99508 -0.00006 0.00001 -0.00001 -0.00000 1.99508 A7 2.01970 -0.00047 -0.00001 -0.00002 -0.00003 2.01967 A8 2.05195 -0.00048 -0.00006 0.00003 -0.00002 2.05193 A9 1.97804 0.00225 -0.00000 -0.00001 -0.00002 1.97802 A10 1.91579 -0.00000 0.00000 -0.00002 -0.00002 1.91577 A11 1.91556 0.00000 -0.00000 0.00001 0.00000 1.91556 A12 1.94700 0.00000 0.00000 0.00002 0.00003 1.94703 A13 1.89422 0.00000 -0.00000 -0.00000 -0.00000 1.89421 A14 1.89847 -0.00000 -0.00000 0.00000 -0.00000 1.89847 A15 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A16 2.20797 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A17 1.93396 -0.00000 -0.00001 0.00000 -0.00000 1.93396 A18 2.14116 0.00000 0.00000 0.00000 0.00001 2.14116 A19 2.02331 0.00000 -0.00000 0.00001 0.00001 2.02332 A20 1.87970 0.00000 -0.00000 0.00001 0.00000 1.87970 A21 1.89907 0.00000 -0.00000 0.00000 0.00000 1.89908 A22 1.89887 0.00000 -0.00000 0.00001 0.00001 1.89888 A23 1.95364 -0.00000 0.00000 -0.00000 -0.00000 1.95363 A24 1.95406 -0.00000 0.00000 -0.00000 -0.00000 1.95406 A25 1.87740 -0.00000 0.00000 -0.00001 -0.00001 1.87739 A26 1.91521 -0.00000 -0.00000 -0.00000 -0.00000 1.91521 A27 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A28 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A29 1.88980 -0.00000 -0.00000 0.00000 -0.00000 1.88980 A30 1.88986 -0.00000 -0.00000 0.00000 -0.00000 1.88986 A31 1.89156 -0.00000 0.00000 -0.00000 -0.00000 1.89155 A32 1.96248 0.00000 -0.00003 0.00004 0.00001 1.96249 A33 1.91561 -0.00000 -0.00001 0.00000 -0.00000 1.91561 A34 1.90208 -0.00000 -0.00000 -0.00001 -0.00001 1.90207 A35 1.89571 -0.00000 0.00002 -0.00003 -0.00001 1.89570 A36 1.89226 -0.00000 0.00002 -0.00003 -0.00000 1.89226 A37 1.89446 0.00000 0.00000 0.00001 0.00001 1.89447 D1 -3.12317 0.00181 0.00005 -0.00000 0.00004 -3.12313 D2 0.09176 -0.00181 0.00002 -0.00001 0.00001 0.09177 D3 -0.00559 0.00181 0.00003 0.00005 0.00008 -0.00551 D4 -3.07385 -0.00181 0.00001 0.00004 0.00005 -3.07380 D5 0.01969 0.00000 -0.00004 0.00002 -0.00002 0.01967 D6 -3.10706 -0.00000 -0.00003 0.00001 -0.00003 -3.10709 D7 -3.09925 -0.00000 -0.00003 -0.00003 -0.00006 -3.09930 D8 0.05719 -0.00000 -0.00002 -0.00004 -0.00006 0.05712 D9 -2.30384 -0.00670 -0.00000 0.00000 0.00000 -2.30384 D10 0.11116 -0.00407 -0.00009 -0.00001 -0.00010 0.11105 D11 0.76653 -0.00318 0.00002 0.00000 0.00003 0.76656 D12 -3.10166 -0.00055 -0.00007 -0.00001 -0.00008 -3.10174 D13 -2.83232 0.00073 -0.00028 0.00001 -0.00027 -2.83259 D14 -0.75186 0.00073 -0.00029 -0.00001 -0.00029 -0.75216 D15 1.34527 0.00073 -0.00028 0.00001 -0.00027 1.34500 D16 1.00555 -0.00073 -0.00017 -0.00000 -0.00017 1.00537 D17 3.08600 -0.00073 -0.00018 -0.00002 -0.00019 3.08581 D18 -1.10005 -0.00073 -0.00017 -0.00000 -0.00017 -1.10023 D19 -1.21606 -0.00076 0.00008 0.00000 0.00009 -1.21597 D20 0.89613 -0.00076 0.00008 0.00000 0.00008 0.89621 D21 2.96860 -0.00076 0.00008 0.00001 0.00009 2.96870 D22 1.21555 0.00076 -0.00001 -0.00001 -0.00002 1.21553 D23 -2.95545 0.00076 -0.00001 -0.00001 -0.00002 -2.95547 D24 -0.88298 0.00076 -0.00001 0.00000 -0.00001 -0.88299 D25 3.12362 0.00000 -0.00001 0.00003 0.00002 3.12365 D26 -0.00380 0.00000 0.00000 0.00002 0.00002 -0.00378 D27 3.13490 0.00000 -0.00002 0.00003 0.00000 3.13490 D28 -1.02721 0.00000 -0.00003 0.00003 -0.00000 -1.02721 D29 1.01343 -0.00000 -0.00002 0.00002 -0.00000 1.01343 D30 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 -1.05304 -0.00000 0.00000 -0.00001 -0.00001 -1.05305 D32 1.05285 -0.00000 0.00000 -0.00001 -0.00001 1.05284 D33 1.05488 -0.00000 0.00001 -0.00002 -0.00001 1.05487 D34 -3.13978 -0.00000 0.00000 -0.00002 -0.00001 -3.13979 D35 -1.03389 -0.00000 0.00001 -0.00002 -0.00001 -1.03390 D36 -1.05483 0.00000 0.00000 -0.00000 -0.00000 -1.05483 D37 1.03370 0.00000 -0.00000 -0.00000 -0.00000 1.03370 D38 3.13959 0.00000 0.00000 -0.00000 0.00000 3.13959 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.297241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4627 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4608 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4556 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2142 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3598 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4427 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5138 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0997 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0898 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.3655 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.1614 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.4595 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8522 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 117.7198 -DE/DX = 0.0002 ! ! A6 A(3,2,23) 114.3099 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 115.7202 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 117.5681 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 113.3335 -DE/DX = 0.0022 ! ! A10 A(3,4,5) 109.767 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.7532 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.5549 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.5307 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7746 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3956 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.5071 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8079 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.6794 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9274 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6988 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8089 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.7975 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9351 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9592 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5669 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7336 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0333 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0485 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2775 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2809 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3781 -DE/DX = 0.0 ! ! A32 A(3,19,20) 112.4421 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.7562 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.9812 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.6161 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.4188 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.5443 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9443 -DE/DX = 0.0018 ! ! D2 D(8,1,2,23) 5.2573 -DE/DX = -0.0018 ! ! D3 D(18,1,2,3) -0.3203 -DE/DX = 0.0018 ! ! D4 D(18,1,2,23) -176.1188 -DE/DX = -0.0018 ! ! D5 D(2,1,8,9) 1.1281 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -178.0216 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -177.5737 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 3.2766 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -132.0001 -DE/DX = -0.0067 ! ! D10 D(1,2,3,19) 6.3687 -DE/DX = -0.0041 ! ! D11 D(23,2,3,4) 43.9189 -DE/DX = -0.0032 ! ! D12 D(23,2,3,19) -177.7123 -DE/DX = -0.0005 ! ! D13 D(2,3,4,5) -162.2797 -DE/DX = 0.0007 ! ! D14 D(2,3,4,6) -43.0786 -DE/DX = 0.0007 ! ! D15 D(2,3,4,7) 77.0783 -DE/DX = 0.0007 ! ! D16 D(19,3,4,5) 57.6135 -DE/DX = -0.0007 ! ! D17 D(19,3,4,6) 176.8147 -DE/DX = -0.0007 ! ! D18 D(19,3,4,7) -63.0284 -DE/DX = -0.0007 ! ! D19 D(2,3,19,20) -69.6751 -DE/DX = -0.0008 ! ! D20 D(2,3,19,21) 51.3443 -DE/DX = -0.0008 ! ! D21 D(2,3,19,22) 170.0883 -DE/DX = -0.0008 ! ! D22 D(4,3,19,20) 69.6458 -DE/DX = 0.0008 ! ! D23 D(4,3,19,21) -169.3349 -DE/DX = 0.0008 ! ! D24 D(4,3,19,22) -50.5909 -DE/DX = 0.0008 ! ! D25 D(1,8,10,11) 178.9703 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2177 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.6166 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.8545 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.0653 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9986 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3349 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3239 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.44 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8963 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2375 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.437 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2267 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04435414 RMS(Int)= 0.01560461 Iteration 2 RMS(Cart)= 0.00266190 RMS(Int)= 0.01557256 Iteration 3 RMS(Cart)= 0.00002143 RMS(Int)= 0.01557256 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.01557256 Iteration 1 RMS(Cart)= 0.02503525 RMS(Int)= 0.00832457 Iteration 2 RMS(Cart)= 0.01343714 RMS(Int)= 0.00929736 Iteration 3 RMS(Cart)= 0.00717817 RMS(Int)= 0.01047469 Iteration 4 RMS(Cart)= 0.00382536 RMS(Int)= 0.01123083 Iteration 5 RMS(Cart)= 0.00203593 RMS(Int)= 0.01166196 Iteration 6 RMS(Cart)= 0.00108280 RMS(Int)= 0.01189837 Iteration 7 RMS(Cart)= 0.00057567 RMS(Int)= 0.01202594 Iteration 8 RMS(Cart)= 0.00030599 RMS(Int)= 0.01209426 Iteration 9 RMS(Cart)= 0.00016263 RMS(Int)= 0.01213072 Iteration 10 RMS(Cart)= 0.00008643 RMS(Int)= 0.01215013 Iteration 11 RMS(Cart)= 0.00004593 RMS(Int)= 0.01216046 Iteration 12 RMS(Cart)= 0.00002441 RMS(Int)= 0.01216595 Iteration 13 RMS(Cart)= 0.00001297 RMS(Int)= 0.01216887 Iteration 14 RMS(Cart)= 0.00000689 RMS(Int)= 0.01217042 Iteration 15 RMS(Cart)= 0.00000366 RMS(Int)= 0.01217124 Iteration 16 RMS(Cart)= 0.00000195 RMS(Int)= 0.01217168 Iteration 17 RMS(Cart)= 0.00000103 RMS(Int)= 0.01217192 Iteration 18 RMS(Cart)= 0.00000055 RMS(Int)= 0.01217204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140899 -0.075837 -0.025561 2 6 0 1.020178 0.612332 0.730900 3 7 0 1.607089 0.213730 1.906213 4 6 0 1.351190 1.047369 3.079290 5 1 0 2.077204 0.817570 3.860922 6 1 0 1.451465 2.100191 2.812545 7 1 0 0.339680 0.885086 3.477085 8 6 0 -0.409940 0.545955 -1.229533 9 8 0 -0.144204 1.650609 -1.658318 10 8 0 -1.306186 -0.280003 -1.832807 11 6 0 -1.936788 0.235568 -3.023552 12 6 0 -2.881330 -0.828314 -3.541518 13 1 0 -3.378549 -0.471171 -4.446394 14 1 0 -2.342120 -1.745546 -3.786478 15 1 0 -3.647535 -1.066676 -2.801090 16 1 0 -2.461482 1.159539 -2.772089 17 1 0 -1.162585 0.484065 -3.752213 18 1 0 -0.169054 -1.086109 0.199812 19 6 0 1.515780 -1.188887 2.284733 20 1 0 0.489310 -1.487896 2.543043 21 1 0 1.864715 -1.815608 1.463876 22 1 0 2.154520 -1.364715 3.151229 23 1 0 1.172489 1.658748 0.483214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348682 0.000000 3 N 2.442399 1.372847 0.000000 4 C 3.516603 2.411174 1.461693 0.000000 5 H 4.433081 3.310055 2.099171 1.091262 0.000000 6 H 3.808875 2.594798 2.098664 1.090708 1.770808 7 H 3.637502 2.842359 2.127130 1.098967 1.780696 8 C 1.462736 2.427538 3.743218 4.681768 5.672072 9 O 2.393282 2.853448 4.223450 5.004501 6.007547 10 O 2.324193 3.575027 4.765628 5.740405 6.713460 11 C 3.660834 4.793904 6.071419 6.979578 7.990422 12 C 4.697024 5.962447 7.135091 8.078831 9.060470 13 H 5.664500 6.879473 8.104400 9.017334 10.021856 14 H 4.806018 6.105027 7.200122 8.281286 9.196887 15 H 4.799745 6.089464 7.170022 8.002206 8.983620 16 H 3.980195 4.969137 6.271709 6.984818 8.044467 17 H 3.987542 4.987906 6.305708 7.301083 8.280537 18 H 1.080515 2.140335 2.784973 3.892848 4.698234 19 C 2.909749 2.429899 1.455662 2.378918 2.612554 20 H 2.951784 2.824295 2.133194 2.730928 3.094089 21 H 2.866490 2.673086 2.092904 3.327147 3.567157 22 H 3.975911 3.324671 2.083563 2.543356 2.296086 23 H 2.081302 1.086063 2.074097 2.673075 3.596527 6 7 8 9 10 6 H 0.000000 7 H 1.775995 0.000000 8 C 4.713690 4.777990 0.000000 9 O 4.768323 5.214646 1.214386 0.000000 10 O 5.903325 5.679899 1.359927 2.260069 0.000000 11 C 7.001222 6.918270 2.376154 2.660745 1.442688 12 C 8.229421 7.910210 3.652623 4.145281 2.387764 13 H 9.090277 8.856985 4.493927 4.768261 3.340969 14 H 8.528077 8.177508 3.939831 4.570971 2.652887 15 H 8.218378 7.689131 3.943652 4.578525 2.652988 16 H 6.883612 6.853758 2.639088 2.617520 2.071048 17 H 7.248529 7.394617 2.633291 2.604289 2.070879 18 H 4.427750 3.858101 2.182816 3.308004 2.464632 19 C 3.331780 2.665760 4.366708 5.134778 5.073824 20 H 3.724613 2.554578 4.379216 5.282328 4.881687 21 H 4.162111 3.697633 4.243287 5.079224 4.825019 22 H 3.551699 2.908854 5.423854 6.124382 6.163902 23 H 2.387150 3.202403 2.583775 2.513942 3.907241 11 12 13 14 15 11 C 0.000000 12 C 1.514032 0.000000 13 H 2.145375 1.092510 0.000000 14 H 2.161288 1.091818 1.770228 0.000000 15 H 2.161478 1.091843 1.770312 1.770864 0.000000 16 H 1.091907 2.172522 2.510682 3.079408 2.522617 17 H 1.091827 2.172743 2.510948 2.522626 3.079676 18 H 3.906634 4.628222 5.680337 4.587764 4.594085 19 C 6.490546 7.308200 8.353301 7.214767 7.248472 20 H 6.312152 6.986998 8.052719 6.938748 6.771312 21 H 6.228624 6.968045 8.014401 6.728194 7.009688 22 H 7.578102 8.392876 9.441247 8.276266 8.317618 23 H 4.898005 6.230360 7.039143 6.493995 6.437952 16 17 18 19 20 16 H 0.000000 17 H 1.761829 0.000000 18 H 4.373826 4.367041 0.000000 19 C 6.848735 6.813012 2.682560 0.000000 20 H 6.630740 6.800561 2.466903 1.099896 0.000000 21 H 6.746175 6.454504 2.503247 1.090111 1.778689 22 H 7.922438 7.879003 3.766627 1.090743 1.777073 23 H 4.904279 4.977077 3.068273 3.387085 3.822434 21 22 23 21 H 0.000000 22 H 1.770438 0.000000 23 H 3.675871 4.150183 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6343644 0.4902534 0.4500334 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.5486448858 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.035441 0.000370 -0.019693 Rot= 0.999971 0.004281 -0.000625 0.006309 Ang= 0.88 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) = -479.916807234 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008790241 -0.003794658 -0.004481032 2 6 -0.017674137 0.008789481 0.008588086 3 7 0.001057045 -0.011319663 0.009901384 4 6 0.005701987 0.011134556 -0.004486078 5 1 -0.000088246 0.000061227 -0.000533734 6 1 -0.000307028 0.000669189 0.000641625 7 1 0.000016905 -0.000187260 -0.000740457 8 6 -0.000112700 0.000437086 -0.002140160 9 8 -0.000205519 -0.000846640 0.000605188 10 8 0.000358221 0.000292359 0.000508251 11 6 -0.000272356 0.000082180 -0.000182140 12 6 0.000029410 -0.000030698 0.000071310 13 1 0.000013680 0.000002044 0.000018761 14 1 -0.000046303 0.000098522 0.000030292 15 1 0.000083262 0.000031426 -0.000078688 16 1 0.000051101 -0.000092952 -0.000033325 17 1 -0.000046095 -0.000039347 0.000125336 18 1 0.000620517 -0.000428242 -0.000170243 19 6 -0.000162897 -0.003988877 -0.006857595 20 1 0.000012328 -0.000121325 0.000405270 21 1 -0.000385577 -0.000764901 -0.000037054 22 1 -0.000168181 0.000138358 -0.000584539 23 1 0.002734341 -0.000121866 -0.000570456 ------------------------------------------------------------------- Cartesian Forces: Max 0.017674137 RMS 0.003919693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015140505 RMS 0.002541217 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00339 0.00427 0.00573 0.00765 Eigenvalues --- 0.01239 0.01741 0.02156 0.02479 0.02666 Eigenvalues --- 0.05372 0.05480 0.05678 0.05814 0.06802 Eigenvalues --- 0.07264 0.07388 0.07527 0.07702 0.10919 Eigenvalues --- 0.11492 0.12874 0.13624 0.13750 0.14714 Eigenvalues --- 0.15517 0.16000 0.16039 0.16257 0.16621 Eigenvalues --- 0.17709 0.17847 0.18716 0.19824 0.20659 Eigenvalues --- 0.21694 0.22647 0.24754 0.27103 0.28285 Eigenvalues --- 0.30298 0.32444 0.32803 0.33435 0.34185 Eigenvalues --- 0.34378 0.34510 0.34555 0.34619 0.34627 Eigenvalues --- 0.34676 0.34874 0.35013 0.35403 0.36077 Eigenvalues --- 0.36289 0.37508 0.37892 0.47926 0.53062 Eigenvalues --- 0.59570 0.894601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72089090D-03 EMin= 2.50316436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03091888 RMS(Int)= 0.00057764 Iteration 2 RMS(Cart)= 0.00088404 RMS(Int)= 0.00020674 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00020674 Iteration 1 RMS(Cart)= 0.00012551 RMS(Int)= 0.00004132 Iteration 2 RMS(Cart)= 0.00006687 RMS(Int)= 0.00004618 Iteration 3 RMS(Cart)= 0.00003563 RMS(Int)= 0.00005202 Iteration 4 RMS(Cart)= 0.00001898 RMS(Int)= 0.00005577 Iteration 5 RMS(Cart)= 0.00001011 RMS(Int)= 0.00005791 Iteration 6 RMS(Cart)= 0.00000539 RMS(Int)= 0.00005909 Iteration 7 RMS(Cart)= 0.00000287 RMS(Int)= 0.00005972 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00006006 Iteration 9 RMS(Cart)= 0.00000081 RMS(Int)= 0.00006025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54864 -0.00064 0.00000 -0.00445 -0.00445 2.54419 R2 2.76417 0.00091 0.00000 0.00551 0.00551 2.76968 R3 2.04188 0.00019 0.00000 0.00030 0.00030 2.04218 R4 2.59430 0.00174 0.00000 0.01541 0.01541 2.60972 R5 2.05236 0.00040 0.00000 0.00092 0.00092 2.05328 R6 2.76220 0.00162 0.00000 0.00400 0.00400 2.76620 R7 2.75080 0.00277 0.00000 0.00491 0.00491 2.75571 R8 2.06219 -0.00045 0.00000 -0.00054 -0.00054 2.06165 R9 2.06114 0.00046 0.00000 0.00029 0.00029 2.06143 R10 2.07675 -0.00026 0.00000 -0.00123 -0.00123 2.07552 R11 2.29486 -0.00103 0.00000 -0.00208 -0.00208 2.29278 R12 2.56989 -0.00053 0.00000 -0.00293 -0.00293 2.56696 R13 2.72628 0.00014 0.00000 0.00189 0.00189 2.72817 R14 2.86111 -0.00014 0.00000 -0.00090 -0.00090 2.86021 R15 2.06340 -0.00011 0.00000 -0.00045 -0.00045 2.06296 R16 2.06325 -0.00013 0.00000 -0.00050 -0.00050 2.06275 R17 2.06455 -0.00002 0.00000 -0.00000 -0.00000 2.06454 R18 2.06324 -0.00011 0.00000 -0.00040 -0.00040 2.06284 R19 2.06328 -0.00012 0.00000 -0.00043 -0.00043 2.06285 R20 2.07850 0.00012 0.00000 0.00030 0.00030 2.07880 R21 2.06001 0.00034 0.00000 -0.00057 -0.00057 2.05944 R22 2.06120 -0.00059 0.00000 -0.00018 -0.00018 2.06102 A1 2.08320 0.00065 0.00000 0.00411 0.00409 2.08729 A2 2.14970 -0.00056 0.00000 -0.00221 -0.00223 2.14747 A3 2.05004 -0.00010 0.00000 -0.00214 -0.00216 2.04788 A4 2.22781 0.00038 0.00000 0.00417 0.00364 2.23145 A5 2.04333 0.00198 0.00000 0.01200 0.01146 2.05479 A6 1.99878 -0.00133 0.00000 -0.00709 -0.00762 1.99116 A7 2.03380 -0.00634 0.00000 -0.04044 -0.04012 1.99367 A8 2.06641 -0.00688 0.00000 -0.03328 -0.03292 2.03349 A9 1.90696 0.01514 0.00000 0.05099 0.05015 1.95711 A10 1.91587 -0.00031 0.00000 -0.00120 -0.00120 1.91467 A11 1.91574 0.00146 0.00000 0.00160 0.00160 1.91735 A12 1.94703 -0.00119 0.00000 -0.00373 -0.00373 1.94330 A13 1.89365 -0.00028 0.00000 0.00031 0.00031 1.89396 A14 1.89863 0.00060 0.00000 0.00309 0.00309 1.90172 A15 1.89197 -0.00026 0.00000 0.00005 0.00005 1.89203 A16 2.20793 -0.00020 0.00000 -0.00103 -0.00103 2.20691 A17 1.93385 -0.00008 0.00000 -0.00078 -0.00078 1.93307 A18 2.14130 0.00028 0.00000 0.00176 0.00176 2.14306 A19 2.02323 0.00006 0.00000 -0.00030 -0.00030 2.02293 A20 1.87962 0.00005 0.00000 0.00019 0.00019 1.87981 A21 1.89902 0.00000 0.00000 -0.00072 -0.00072 1.89831 A22 1.89887 -0.00007 0.00000 -0.00115 -0.00115 1.89772 A23 1.95370 -0.00002 0.00000 0.00053 0.00053 1.95423 A24 1.95410 0.00003 0.00000 0.00051 0.00051 1.95460 A25 1.87742 0.00000 0.00000 0.00054 0.00054 1.87796 A26 1.91514 -0.00001 0.00000 -0.00006 -0.00006 1.91508 A27 1.93797 -0.00001 0.00000 -0.00008 -0.00008 1.93788 A28 1.93821 -0.00000 0.00000 -0.00007 -0.00007 1.93814 A29 1.88974 0.00001 0.00000 0.00001 0.00001 1.88975 A30 1.88984 0.00001 0.00000 -0.00003 -0.00003 1.88982 A31 1.89159 0.00001 0.00000 0.00023 0.00023 1.89181 A32 1.96227 0.00009 0.00000 0.00349 0.00349 1.96576 A33 1.91567 0.00103 0.00000 -0.00060 -0.00060 1.91507 A34 1.90198 -0.00035 0.00000 -0.00203 -0.00203 1.89996 A35 1.89576 -0.00047 0.00000 0.00122 0.00121 1.89697 A36 1.89243 -0.00012 0.00000 -0.00255 -0.00254 1.88989 A37 1.89449 -0.00021 0.00000 0.00037 0.00037 1.89486 D1 3.10419 0.00360 0.00000 0.02606 0.02606 3.13025 D2 0.14764 -0.00339 0.00000 -0.03599 -0.03600 0.11164 D3 -0.06138 0.00317 0.00000 0.01381 0.01382 -0.04756 D4 -3.01793 -0.00382 0.00000 -0.04823 -0.04824 -3.06617 D5 0.01967 -0.00031 0.00000 0.00389 0.00389 0.02356 D6 -3.10709 0.00008 0.00000 0.00700 0.00700 -3.10008 D7 -3.09930 0.00010 0.00000 0.01544 0.01545 -3.08386 D8 0.05712 0.00049 0.00000 0.01856 0.01856 0.07569 D9 -2.09440 -0.01301 0.00000 0.00000 -0.00000 -2.09440 D10 0.23649 -0.00396 0.00000 -0.00500 -0.00384 0.23265 D11 0.86615 -0.00588 0.00000 0.06239 0.06184 0.92798 D12 -3.08615 0.00316 0.00000 0.05740 0.05799 -3.02816 D13 -2.85524 -0.00036 0.00000 -0.03516 -0.03546 -2.89070 D14 -0.77533 -0.00001 0.00000 -0.03454 -0.03484 -0.81017 D15 1.32209 -0.00013 0.00000 -0.03581 -0.03612 1.28598 D16 1.02782 0.00001 0.00000 0.00198 0.00228 1.03010 D17 3.10774 0.00036 0.00000 0.00260 0.00290 3.11064 D18 -1.07803 0.00024 0.00000 0.00133 0.00163 -1.07640 D19 -1.19234 -0.00055 0.00000 -0.01086 -0.01058 -1.20291 D20 0.91982 -0.00036 0.00000 -0.00740 -0.00711 0.91270 D21 2.99231 -0.00022 0.00000 -0.00851 -0.00823 2.98408 D22 1.19201 -0.00041 0.00000 -0.05127 -0.05156 1.14046 D23 -2.97902 -0.00022 0.00000 -0.04781 -0.04810 -3.02711 D24 -0.90652 -0.00008 0.00000 -0.04892 -0.04921 -0.95573 D25 3.12364 -0.00030 0.00000 -0.00450 -0.00450 3.11914 D26 -0.00378 0.00008 0.00000 -0.00149 -0.00149 -0.00527 D27 3.13490 0.00000 0.00000 0.00039 0.00039 3.13529 D28 -1.02720 0.00001 0.00000 0.00073 0.00073 -1.02648 D29 1.01343 -0.00002 0.00000 0.00034 0.00034 1.01377 D30 -3.14158 0.00002 0.00000 0.00040 0.00040 -3.14118 D31 -1.05313 0.00002 0.00000 0.00032 0.00032 -1.05281 D32 1.05288 0.00002 0.00000 0.00051 0.00051 1.05339 D33 1.05494 -0.00000 0.00000 0.00084 0.00084 1.05578 D34 -3.13979 -0.00000 0.00000 0.00077 0.00077 -3.13903 D35 -1.03379 -0.00000 0.00000 0.00095 0.00095 -1.03283 D36 -1.05486 -0.00002 0.00000 -0.00060 -0.00060 -1.05546 D37 1.03359 -0.00002 0.00000 -0.00067 -0.00067 1.03291 D38 3.13960 -0.00001 0.00000 -0.00048 -0.00048 3.13911 Item Value Threshold Converged? Maximum Force 0.010693 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.109223 0.001800 NO RMS Displacement 0.031122 0.001200 NO Predicted change in Energy=-8.754260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141440 -0.069255 -0.008020 2 6 0 1.016347 0.617115 0.750947 3 7 0 1.620162 0.211581 1.924881 4 6 0 1.328489 1.066332 3.076866 5 1 0 2.024882 0.842834 3.886382 6 1 0 1.445020 2.114814 2.799225 7 1 0 0.302042 0.915032 3.437170 8 6 0 -0.401952 0.546203 -1.222135 9 8 0 -0.128016 1.644901 -1.657893 10 8 0 -1.301617 -0.278401 -1.818642 11 6 0 -1.929634 0.232473 -3.013979 12 6 0 -2.880208 -0.829102 -3.524198 13 1 0 -3.374902 -0.475618 -4.431890 14 1 0 -2.346561 -1.751178 -3.762121 15 1 0 -3.647979 -1.057068 -2.782455 16 1 0 -2.448239 1.161250 -2.768696 17 1 0 -1.153305 0.470672 -3.743417 18 1 0 -0.164724 -1.081374 0.214991 19 6 0 1.519371 -1.205747 2.252829 20 1 0 0.494291 -1.508034 2.513508 21 1 0 1.855203 -1.804008 1.406078 22 1 0 2.165713 -1.417144 3.105510 23 1 0 1.208925 1.653723 0.488365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346327 0.000000 3 N 2.449815 1.381004 0.000000 4 C 3.495019 2.389377 1.463810 0.000000 5 H 4.421043 3.301370 2.099944 1.090977 0.000000 6 H 3.788153 2.573384 2.101772 1.090862 1.770899 7 H 3.586635 2.795493 2.125865 1.098319 1.781904 8 C 1.465653 2.430978 3.755612 4.663299 5.663431 9 O 2.394373 2.858045 4.236367 4.987393 6.001439 10 O 2.324760 3.574590 4.773975 5.717671 6.698512 11 C 3.662810 4.795979 6.082255 6.957662 7.976573 12 C 4.698003 5.962512 7.143446 8.054802 9.042786 13 H 5.665723 6.880329 8.113657 8.993381 10.004480 14 H 4.807524 6.106205 7.206199 8.259303 9.183573 15 H 4.799267 6.086358 7.177868 7.975318 8.959038 16 H 3.980190 4.968634 6.283583 6.960120 8.024977 17 H 3.990123 4.992810 6.315762 7.282196 8.273646 18 H 1.080673 2.137063 2.789493 3.877196 4.687863 19 C 2.881275 2.414851 1.458261 2.424420 2.668468 20 H 2.924498 2.809879 2.138023 2.764166 3.123151 21 H 2.818869 2.644752 2.094517 3.362709 3.631318 22 H 3.950766 3.317109 2.084287 2.620957 2.395223 23 H 2.086762 1.086551 2.076648 2.657002 3.587457 6 7 8 9 10 6 H 0.000000 7 H 1.775627 0.000000 8 C 4.695016 4.726602 0.000000 9 O 4.749859 5.165010 1.213286 0.000000 10 O 5.881852 5.623128 1.358378 2.258820 0.000000 11 C 6.980317 6.860291 2.375488 2.660779 1.443686 12 C 8.207309 7.850438 3.651399 4.144676 2.388335 13 H 9.068131 8.796359 4.492781 4.768011 3.341627 14 H 8.507246 8.121180 3.938400 4.569799 2.652940 15 H 8.194792 7.627292 3.942305 4.577708 2.653427 16 H 6.860648 6.792455 2.637693 2.617486 2.071217 17 H 7.229154 7.340050 2.631939 2.603736 2.070716 18 H 4.414199 3.819155 2.184174 3.307811 2.464337 19 C 3.366036 2.717031 4.340067 5.112126 5.039327 20 H 3.756401 2.600261 4.356394 5.265819 4.848175 21 H 4.179267 3.732402 4.186376 5.021559 4.763592 22 H 3.617725 3.003716 5.401494 6.109609 6.129142 23 H 2.368210 3.172311 2.597563 2.528619 3.918955 11 12 13 14 15 11 C 0.000000 12 C 1.513558 0.000000 13 H 2.144916 1.092509 0.000000 14 H 2.160652 1.091609 1.770064 0.000000 15 H 2.160840 1.091616 1.770110 1.770656 0.000000 16 H 1.091669 2.172299 2.510828 3.078874 2.522003 17 H 1.091561 2.172478 2.510966 2.522068 3.079097 18 H 3.907345 4.628070 5.680289 4.585463 4.595470 19 C 6.457815 7.271328 8.316998 7.170952 7.216488 20 H 6.281551 6.949970 8.017174 6.892973 6.738619 21 H 6.165156 6.905229 7.949873 6.660923 6.956058 22 H 7.545942 8.352254 9.401982 8.224144 8.282318 23 H 4.912933 6.243885 7.053685 6.503958 6.452610 16 17 18 19 20 16 H 0.000000 17 H 1.761770 0.000000 18 H 4.375636 4.365219 0.000000 19 C 6.823512 6.775585 2.646588 0.000000 20 H 6.609481 6.766015 2.428892 1.100055 0.000000 21 H 6.688879 6.382992 2.453771 1.089811 1.779350 22 H 7.902086 7.841398 3.728106 1.090647 1.775494 23 H 4.921974 4.988760 3.072848 3.374356 3.822122 21 22 23 21 H 0.000000 22 H 1.770353 0.000000 23 H 3.635351 4.146699 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5926560 0.4926946 0.4522133 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.6740994012 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.79D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.004420 0.000294 0.009912 Rot= 1.000000 0.000172 0.000129 0.000170 Ang= 0.03 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 Symmetry not 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) = -479.917650221 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007609100 -0.003780583 -0.005111445 2 6 -0.009649450 0.008237312 0.007078967 3 7 -0.004137297 -0.008704094 -0.000426769 4 6 0.006185334 0.004165530 -0.001812670 5 1 -0.000002490 -0.000065303 0.000000299 6 1 0.000016961 -0.000045215 0.000006294 7 1 -0.000135356 0.000042118 0.000056046 8 6 0.000023356 0.000097050 0.000029079 9 8 0.000107391 0.000057851 0.000063541 10 8 -0.000143700 -0.000056853 -0.000116305 11 6 0.000079632 -0.000055508 0.000075888 12 6 -0.000027013 -0.000030361 -0.000006029 13 1 0.000017968 0.000005481 0.000021824 14 1 -0.000004316 -0.000019945 -0.000006342 15 1 -0.000020551 -0.000018801 0.000004234 16 1 0.000009361 0.000004789 0.000004001 17 1 -0.000006454 0.000021683 -0.000012349 18 1 -0.000041477 0.000033500 -0.000027038 19 6 0.000144606 0.000105253 0.000143175 20 1 0.000023763 -0.000005244 0.000146456 21 1 -0.000088263 0.000059823 -0.000012867 22 1 -0.000005800 -0.000028095 0.000006743 23 1 0.000044696 -0.000020388 -0.000104734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009649450 RMS 0.002586397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009102978 RMS 0.001356146 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 21 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.43D-04 DEPred=-8.75D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0010D+00 5.1640D-01 Trust test= 9.63D-01 RLast= 1.72D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00337 0.00428 0.00573 0.00765 Eigenvalues --- 0.01236 0.01740 0.02157 0.02491 0.02660 Eigenvalues --- 0.05366 0.05480 0.05678 0.05815 0.06796 Eigenvalues --- 0.07264 0.07401 0.07534 0.07699 0.10927 Eigenvalues --- 0.11513 0.12882 0.13626 0.13789 0.14784 Eigenvalues --- 0.15495 0.15999 0.16036 0.16259 0.16596 Eigenvalues --- 0.17731 0.17851 0.18750 0.19877 0.20758 Eigenvalues --- 0.21705 0.22654 0.24782 0.27121 0.28286 Eigenvalues --- 0.30317 0.32481 0.32829 0.33434 0.34184 Eigenvalues --- 0.34376 0.34510 0.34556 0.34620 0.34631 Eigenvalues --- 0.34676 0.34873 0.35026 0.35400 0.36074 Eigenvalues --- 0.36287 0.37554 0.37946 0.47918 0.53024 Eigenvalues --- 0.59567 0.894701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05337491D-05 EMin= 2.50323129D-03 Quartic linear search produced a step of 0.00499. Iteration 1 RMS(Cart)= 0.00909094 RMS(Int)= 0.00008798 Iteration 2 RMS(Cart)= 0.00009147 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54419 -0.00017 -0.00002 -0.00053 -0.00055 2.54364 R2 2.76968 -0.00006 0.00003 0.00004 0.00007 2.76975 R3 2.04218 -0.00003 0.00000 -0.00005 -0.00004 2.04213 R4 2.60972 0.00058 0.00008 0.00137 0.00144 2.61116 R5 2.05328 0.00001 0.00000 0.00005 0.00005 2.05334 R6 2.76620 -0.00019 0.00002 -0.00045 -0.00043 2.76577 R7 2.75571 -0.00007 0.00002 -0.00040 -0.00037 2.75534 R8 2.06165 0.00001 -0.00000 -0.00006 -0.00007 2.06158 R9 2.06143 -0.00004 0.00000 0.00001 0.00001 2.06144 R10 2.07552 0.00014 -0.00001 0.00052 0.00052 2.07604 R11 2.29278 0.00005 -0.00001 -0.00009 -0.00010 2.29268 R12 2.56696 0.00017 -0.00001 0.00038 0.00036 2.56732 R13 2.72817 -0.00012 0.00001 -0.00045 -0.00044 2.72773 R14 2.86021 0.00006 -0.00000 0.00024 0.00023 2.86044 R15 2.06296 0.00000 -0.00000 0.00002 0.00002 2.06297 R16 2.06275 0.00001 -0.00000 0.00005 0.00005 2.06280 R17 2.06454 -0.00002 -0.00000 -0.00008 -0.00008 2.06446 R18 2.06284 0.00002 -0.00000 0.00005 0.00004 2.06289 R19 2.06285 0.00002 -0.00000 0.00007 0.00007 2.06292 R20 2.07880 0.00001 0.00000 0.00014 0.00014 2.07895 R21 2.05944 -0.00005 -0.00000 -0.00042 -0.00042 2.05902 R22 2.06102 0.00001 -0.00000 0.00020 0.00020 2.06123 A1 2.08729 -0.00008 0.00002 -0.00043 -0.00041 2.08688 A2 2.14747 0.00009 -0.00001 0.00074 0.00073 2.14820 A3 2.04788 -0.00001 -0.00001 -0.00024 -0.00025 2.04763 A4 2.23145 0.00021 0.00002 0.00090 0.00091 2.23236 A5 2.05479 0.00036 0.00006 -0.00030 -0.00025 2.05454 A6 1.99116 -0.00010 -0.00004 -0.00007 -0.00012 1.99104 A7 1.99367 -0.00061 -0.00020 -0.00125 -0.00145 1.99223 A8 2.03349 -0.00032 -0.00016 0.00175 0.00158 2.03507 A9 1.95711 0.00293 0.00025 -0.00266 -0.00242 1.95469 A10 1.91467 -0.00008 -0.00001 -0.00102 -0.00103 1.91364 A11 1.91735 -0.00002 0.00001 0.00029 0.00029 1.91764 A12 1.94330 0.00009 -0.00002 0.00086 0.00085 1.94414 A13 1.89396 0.00004 0.00000 0.00005 0.00005 1.89401 A14 1.90172 -0.00000 0.00002 -0.00023 -0.00022 1.90150 A15 1.89203 -0.00002 0.00000 0.00005 0.00005 1.89207 A16 2.20691 -0.00008 -0.00001 -0.00027 -0.00028 2.20663 A17 1.93307 -0.00012 -0.00000 -0.00057 -0.00057 1.93250 A18 2.14306 0.00020 0.00001 0.00085 0.00086 2.14392 A19 2.02293 0.00016 -0.00000 0.00065 0.00065 2.02358 A20 1.87981 -0.00003 0.00000 -0.00011 -0.00011 1.87970 A21 1.89831 -0.00000 -0.00000 -0.00013 -0.00014 1.89817 A22 1.89772 0.00002 -0.00001 0.00034 0.00033 1.89805 A23 1.95423 0.00001 0.00000 -0.00004 -0.00004 1.95419 A24 1.95460 0.00001 0.00000 0.00009 0.00009 1.95469 A25 1.87796 -0.00001 0.00000 -0.00013 -0.00013 1.87783 A26 1.91508 -0.00003 -0.00000 -0.00027 -0.00027 1.91481 A27 1.93788 0.00002 -0.00000 0.00012 0.00012 1.93801 A28 1.93814 0.00003 -0.00000 0.00022 0.00022 1.93836 A29 1.88975 0.00000 0.00000 -0.00001 -0.00001 1.88975 A30 1.88982 -0.00000 -0.00000 -0.00001 -0.00001 1.88980 A31 1.89181 -0.00002 0.00000 -0.00006 -0.00006 1.89175 A32 1.96576 0.00004 0.00002 0.00043 0.00045 1.96621 A33 1.91507 -0.00005 -0.00000 -0.00027 -0.00027 1.91480 A34 1.89996 0.00003 -0.00001 0.00002 0.00001 1.89997 A35 1.89697 0.00002 0.00001 0.00039 0.00040 1.89737 A36 1.88989 -0.00008 -0.00001 -0.00084 -0.00085 1.88904 A37 1.89486 0.00004 0.00000 0.00025 0.00026 1.89512 D1 3.13025 0.00251 0.00013 0.00386 0.00399 3.13424 D2 0.11164 -0.00248 -0.00018 -0.00170 -0.00188 0.10976 D3 -0.04756 0.00252 0.00007 0.00622 0.00629 -0.04127 D4 -3.06617 -0.00247 -0.00024 0.00066 0.00042 -3.06575 D5 0.02356 0.00002 0.00002 0.00244 0.00246 0.02602 D6 -3.10008 -0.00000 0.00003 0.00193 0.00197 -3.09812 D7 -3.08386 0.00001 0.00008 0.00019 0.00027 -3.08359 D8 0.07569 -0.00001 0.00009 -0.00032 -0.00023 0.07546 D9 -2.09440 -0.00910 -0.00000 0.00000 -0.00000 -2.09440 D10 0.23265 -0.00555 -0.00002 -0.00364 -0.00365 0.22899 D11 0.92798 -0.00424 0.00031 0.00537 0.00568 0.93366 D12 -3.02816 -0.00069 0.00029 0.00173 0.00203 -3.02614 D13 -2.89070 0.00096 -0.00018 -0.01458 -0.01475 -2.90546 D14 -0.81017 0.00095 -0.00017 -0.01497 -0.01514 -0.82531 D15 1.28598 0.00096 -0.00018 -0.01416 -0.01434 1.27163 D16 1.03010 -0.00102 0.00001 -0.01312 -0.01311 1.01699 D17 3.11064 -0.00103 0.00001 -0.01351 -0.01350 3.09714 D18 -1.07640 -0.00102 0.00001 -0.01271 -0.01270 -1.08910 D19 -1.20291 -0.00106 -0.00005 -0.02093 -0.02098 -1.22389 D20 0.91270 -0.00104 -0.00004 -0.02033 -0.02036 0.89234 D21 2.98408 -0.00101 -0.00004 -0.02016 -0.02020 2.96388 D22 1.14046 0.00087 -0.00026 -0.02391 -0.02417 1.11629 D23 -3.02711 0.00089 -0.00024 -0.02331 -0.02355 -3.05066 D24 -0.95573 0.00092 -0.00025 -0.02315 -0.02339 -0.97912 D25 3.11914 0.00002 -0.00002 0.00065 0.00063 3.11977 D26 -0.00527 -0.00000 -0.00001 0.00017 0.00017 -0.00511 D27 3.13529 0.00001 0.00000 0.00043 0.00043 3.13572 D28 -1.02648 0.00000 0.00000 0.00023 0.00024 -1.02624 D29 1.01377 -0.00000 0.00000 0.00019 0.00019 1.01396 D30 -3.14118 -0.00001 0.00000 -0.00026 -0.00026 -3.14144 D31 -1.05281 -0.00001 0.00000 -0.00036 -0.00036 -1.05317 D32 1.05339 -0.00001 0.00000 -0.00021 -0.00020 1.05318 D33 1.05578 0.00000 0.00000 -0.00000 0.00000 1.05579 D34 -3.13903 -0.00000 0.00000 -0.00010 -0.00010 -3.13913 D35 -1.03283 0.00001 0.00000 0.00005 0.00005 -1.03278 D36 -1.05546 0.00001 -0.00000 0.00014 0.00013 -1.05532 D37 1.03291 0.00000 -0.00000 0.00004 0.00003 1.03295 D38 3.13911 0.00001 -0.00000 0.00019 0.00019 3.13930 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.046148 0.001800 NO RMS Displacement 0.009091 0.001200 NO Predicted change in Energy=-7.993839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140465 -0.068409 -0.008442 2 6 0 1.013574 0.618470 0.751619 3 7 0 1.620536 0.212443 1.924659 4 6 0 1.325857 1.064769 3.077382 5 1 0 2.014249 0.832031 3.891079 6 1 0 1.452966 2.113481 2.805275 7 1 0 0.295345 0.920202 3.429589 8 6 0 -0.401674 0.547324 -1.223022 9 8 0 -0.125940 1.645506 -1.658805 10 8 0 -1.301739 -0.277231 -1.819428 11 6 0 -1.928835 0.232083 -3.015634 12 6 0 -2.880189 -0.829720 -3.524287 13 1 0 -3.374375 -0.477104 -4.432539 14 1 0 -2.347264 -1.752599 -3.760817 15 1 0 -3.648347 -1.056081 -2.782399 16 1 0 -2.446846 1.161610 -2.771899 17 1 0 -1.152290 0.468728 -3.745385 18 1 0 -0.167048 -1.080116 0.214464 19 6 0 1.522508 -1.204560 2.253968 20 1 0 0.502727 -1.504063 2.537928 21 1 0 1.837463 -1.803015 1.399653 22 1 0 2.186924 -1.418550 3.092123 23 1 0 1.206682 1.654802 0.488225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346037 0.000000 3 N 2.450789 1.381768 0.000000 4 C 3.494504 2.388697 1.463580 0.000000 5 H 4.419064 3.301995 2.098979 1.090942 0.000000 6 H 3.794774 2.577911 2.101788 1.090870 1.770910 7 H 3.580698 2.788981 2.126469 1.098592 1.781959 8 C 1.465690 2.430473 3.756245 4.663217 5.663195 9 O 2.394196 2.857174 4.236161 4.987629 6.003613 10 O 2.324485 3.573967 4.774690 5.716990 6.695979 11 C 3.662718 4.795754 6.083166 6.957818 7.975621 12 C 4.697351 5.961712 7.143783 8.053691 9.039059 13 H 5.665137 6.879672 8.114097 8.992690 10.001687 14 H 4.806829 6.105676 7.206209 8.257744 9.179032 15 H 4.798482 6.084974 7.178208 7.973565 8.953506 16 H 3.980430 4.968369 6.285075 6.961089 8.025290 17 H 3.990548 4.993639 6.316933 7.283311 8.274935 18 H 1.080649 2.137194 2.791224 3.876286 4.683146 19 C 2.884334 2.416507 1.458064 2.422093 2.658881 20 H 2.945562 2.820817 2.138221 2.750900 3.094035 21 H 2.805600 2.638623 2.093981 3.361651 3.630693 22 H 3.952769 3.317252 2.084204 2.628407 2.394423 23 H 2.086374 1.086578 2.077263 2.658210 3.592845 6 7 8 9 10 6 H 0.000000 7 H 1.775886 0.000000 8 C 4.703160 4.719286 0.000000 9 O 4.758146 5.157063 1.213235 0.000000 10 O 5.889973 5.615755 1.358569 2.259474 0.000000 11 C 6.989936 6.852837 2.375932 2.662551 1.443453 12 C 8.215961 7.842361 3.651726 4.146402 2.388156 13 H 9.077462 8.788195 4.493039 4.769844 3.341275 14 H 8.514804 8.113518 3.938955 4.571635 2.653078 15 H 8.203146 7.618871 3.942517 4.579125 2.653391 16 H 6.871642 6.785009 2.638009 2.619110 2.070926 17 H 7.239041 7.333466 2.632853 2.606150 2.070773 18 H 4.419933 3.814722 2.184028 3.307544 2.463507 19 C 3.364249 2.720777 4.342930 5.113712 5.042705 20 H 3.749807 2.591356 4.378456 5.284655 4.873169 21 H 4.178822 3.730239 4.173279 5.010131 4.748168 22 H 3.618870 3.026833 5.402405 6.108118 6.131617 23 H 2.374819 3.165722 2.596476 2.526995 3.917933 11 12 13 14 15 11 C 0.000000 12 C 1.513681 0.000000 13 H 2.144797 1.092466 0.000000 14 H 2.160866 1.091632 1.770044 0.000000 15 H 2.161131 1.091651 1.770095 1.770665 0.000000 16 H 1.091679 2.172388 2.510661 3.079040 2.522274 17 H 1.091586 2.172669 2.510865 2.522398 3.079397 18 H 3.906315 4.626239 5.678487 4.583496 4.593605 19 C 6.460992 7.274096 8.319738 7.173083 7.219749 20 H 6.306247 6.974906 8.042014 6.917977 6.762986 21 H 6.149909 6.888304 7.933207 6.644165 6.938413 22 H 7.547765 8.354594 9.403984 8.223943 8.288050 23 H 4.912496 6.243045 7.053016 6.503481 6.451137 16 17 18 19 20 16 H 0.000000 17 H 1.761714 0.000000 18 H 4.375063 4.364634 0.000000 19 C 6.827435 6.778398 2.651351 0.000000 20 H 6.633254 6.790509 2.454957 1.100131 0.000000 21 H 6.674291 6.369525 2.438303 1.089587 1.779485 22 H 7.906694 7.839878 3.733182 1.090754 1.775096 23 H 4.921373 4.989486 3.072761 3.375433 3.830831 21 22 23 21 H 0.000000 22 H 1.770422 0.000000 23 H 3.631128 4.145679 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5916852 0.4925458 0.4521287 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.6389171983 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.84D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000107 0.000672 -0.000394 Rot= 1.000000 -0.000034 0.000066 -0.000096 Ang= -0.01 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 Symmetry not 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) = -479.917655385 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007343948 -0.003718017 -0.004969773 2 6 -0.008944457 0.007888430 0.007147297 3 7 -0.004640993 -0.008467426 -0.000560001 4 6 0.006167229 0.004410916 -0.001639258 5 1 0.000021809 0.000018640 0.000015403 6 1 -0.000008317 0.000004093 0.000009661 7 1 0.000029551 -0.000027652 0.000009668 8 6 -0.000025661 -0.000015677 0.000058228 9 8 -0.000032178 -0.000004315 -0.000047891 10 8 0.000015852 0.000033797 -0.000034619 11 6 0.000003513 -0.000014996 0.000055492 12 6 0.000002112 0.000007302 -0.000015094 13 1 -0.000005746 -0.000002709 -0.000006535 14 1 0.000001731 0.000001589 0.000000724 15 1 0.000010014 0.000007127 0.000001889 16 1 -0.000009022 0.000007688 -0.000013883 17 1 0.000002115 -0.000004779 -0.000005757 18 1 0.000021415 -0.000022577 0.000018270 19 6 0.000072153 -0.000061667 0.000007388 20 1 -0.000019504 0.000000728 -0.000060063 21 1 0.000016851 -0.000049068 -0.000002884 22 1 -0.000017578 0.000004342 0.000015369 23 1 -0.000004836 0.000004230 0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.008944457 RMS 0.002523896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009057261 RMS 0.001345624 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 21 out of 31 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 1 2 3 DE= -5.16D-06 DEPred=-7.99D-06 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0010D+00 1.9574D-01 Trust test= 6.46D-01 RLast= 6.52D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00374 0.00456 0.00573 0.00762 Eigenvalues --- 0.01314 0.01752 0.02156 0.02426 0.02699 Eigenvalues --- 0.05366 0.05484 0.05677 0.05816 0.06798 Eigenvalues --- 0.07266 0.07400 0.07529 0.07695 0.10927 Eigenvalues --- 0.11514 0.12882 0.13626 0.13771 0.14776 Eigenvalues --- 0.15489 0.15999 0.16039 0.16263 0.16576 Eigenvalues --- 0.17725 0.17917 0.18716 0.19871 0.20789 Eigenvalues --- 0.21699 0.22676 0.25053 0.27308 0.28301 Eigenvalues --- 0.30429 0.32481 0.32896 0.33434 0.34185 Eigenvalues --- 0.34375 0.34510 0.34556 0.34620 0.34629 Eigenvalues --- 0.34677 0.34873 0.35081 0.35397 0.36087 Eigenvalues --- 0.36282 0.37564 0.38075 0.47890 0.52454 Eigenvalues --- 0.59542 0.894561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.22596856D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69156 0.30844 Iteration 1 RMS(Cart)= 0.00279591 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54364 -0.00005 0.00017 -0.00015 0.00002 2.54366 R2 2.76975 0.00003 -0.00002 -0.00000 -0.00002 2.76973 R3 2.04213 0.00002 0.00001 0.00002 0.00003 2.04216 R4 2.61116 0.00007 -0.00045 0.00043 -0.00001 2.61115 R5 2.05334 -0.00000 -0.00002 -0.00002 -0.00003 2.05330 R6 2.76577 0.00005 0.00013 -0.00020 -0.00007 2.76570 R7 2.75534 0.00009 0.00011 0.00001 0.00012 2.75546 R8 2.06158 0.00002 0.00002 0.00008 0.00010 2.06168 R9 2.06144 0.00000 -0.00000 -0.00001 -0.00001 2.06143 R10 2.07604 -0.00002 -0.00016 0.00008 -0.00007 2.07596 R11 2.29268 0.00001 0.00003 -0.00000 0.00003 2.29271 R12 2.56732 -0.00003 -0.00011 0.00009 -0.00002 2.56730 R13 2.72773 -0.00001 0.00014 -0.00016 -0.00003 2.72770 R14 2.86044 -0.00001 -0.00007 0.00004 -0.00003 2.86041 R15 2.06297 0.00001 -0.00001 0.00002 0.00002 2.06299 R16 2.06280 0.00000 -0.00001 0.00002 0.00001 2.06280 R17 2.06446 0.00001 0.00003 -0.00001 0.00002 2.06448 R18 2.06289 -0.00000 -0.00001 0.00001 -0.00000 2.06288 R19 2.06292 -0.00001 -0.00002 0.00000 -0.00002 2.06291 R20 2.07895 0.00000 -0.00004 0.00005 0.00000 2.07895 R21 2.05902 0.00003 0.00013 0.00002 0.00015 2.05917 R22 2.06123 0.00000 -0.00006 0.00000 -0.00006 2.06117 A1 2.08688 0.00003 0.00013 0.00004 0.00017 2.08705 A2 2.14820 -0.00004 -0.00022 -0.00015 -0.00037 2.14783 A3 2.04763 0.00001 0.00008 0.00011 0.00019 2.04783 A4 2.23236 -0.00007 -0.00028 -0.00066 -0.00094 2.23141 A5 2.05454 0.00053 0.00008 0.00052 0.00060 2.05514 A6 1.99104 -0.00004 0.00004 0.00015 0.00019 1.99123 A7 1.99223 -0.00058 0.00045 0.00075 0.00119 1.99342 A8 2.03507 -0.00071 -0.00049 0.00082 0.00033 2.03541 A9 1.95469 0.00334 0.00075 0.00003 0.00077 1.95546 A10 1.91364 0.00001 0.00032 0.00002 0.00034 1.91397 A11 1.91764 0.00002 -0.00009 0.00013 0.00004 1.91768 A12 1.94414 -0.00002 -0.00026 0.00004 -0.00022 1.94393 A13 1.89401 -0.00002 -0.00002 -0.00004 -0.00006 1.89395 A14 1.90150 -0.00001 0.00007 -0.00011 -0.00004 1.90145 A15 1.89207 0.00001 -0.00001 -0.00004 -0.00005 1.89202 A16 2.20663 0.00004 0.00009 0.00001 0.00009 2.20672 A17 1.93250 0.00004 0.00018 -0.00002 0.00015 1.93265 A18 2.14392 -0.00009 -0.00027 0.00002 -0.00025 2.14367 A19 2.02358 -0.00004 -0.00020 0.00008 -0.00012 2.02346 A20 1.87970 0.00002 0.00003 0.00003 0.00006 1.87977 A21 1.89817 0.00001 0.00004 0.00010 0.00014 1.89831 A22 1.89805 -0.00001 -0.00010 0.00004 -0.00006 1.89799 A23 1.95419 -0.00001 0.00001 -0.00004 -0.00003 1.95417 A24 1.95469 -0.00001 -0.00003 -0.00007 -0.00009 1.95460 A25 1.87783 0.00000 0.00004 -0.00006 -0.00002 1.87781 A26 1.91481 0.00001 0.00008 -0.00002 0.00006 1.91487 A27 1.93801 -0.00000 -0.00004 0.00003 -0.00001 1.93800 A28 1.93836 -0.00002 -0.00007 -0.00002 -0.00009 1.93827 A29 1.88975 -0.00000 0.00000 0.00001 0.00001 1.88976 A30 1.88980 0.00000 0.00000 0.00001 0.00002 1.88982 A31 1.89175 0.00001 0.00002 -0.00001 0.00001 1.89176 A32 1.96621 -0.00004 -0.00014 -0.00004 -0.00018 1.96603 A33 1.91480 0.00005 0.00008 0.00019 0.00028 1.91508 A34 1.89997 0.00001 -0.00000 0.00006 0.00005 1.90002 A35 1.89737 -0.00003 -0.00012 -0.00014 -0.00027 1.89710 A36 1.88904 0.00002 0.00026 -0.00023 0.00004 1.88907 A37 1.89512 -0.00001 -0.00008 0.00017 0.00009 1.89520 D1 3.13424 0.00236 -0.00123 -0.00032 -0.00156 3.13268 D2 0.10976 -0.00241 0.00058 -0.00043 0.00015 0.10991 D3 -0.04127 0.00237 -0.00194 -0.00005 -0.00200 -0.04327 D4 -3.06575 -0.00240 -0.00013 -0.00016 -0.00029 -3.06604 D5 0.02602 0.00001 -0.00076 0.00043 -0.00033 0.02569 D6 -3.09812 -0.00001 -0.00061 0.00025 -0.00036 -3.09848 D7 -3.08359 0.00000 -0.00008 0.00018 0.00010 -3.08349 D8 0.07546 -0.00001 0.00007 -0.00000 0.00007 0.07553 D9 -2.09440 -0.00906 0.00000 0.00000 -0.00000 -2.09440 D10 0.22899 -0.00527 0.00113 0.00175 0.00288 0.23187 D11 0.93366 -0.00440 -0.00175 0.00012 -0.00163 0.93203 D12 -3.02614 -0.00061 -0.00062 0.00188 0.00126 -3.02488 D13 -2.90546 0.00093 0.00455 0.00229 0.00683 -2.89862 D14 -0.82531 0.00093 0.00467 0.00232 0.00699 -0.81832 D15 1.27163 0.00094 0.00442 0.00238 0.00681 1.27844 D16 1.01699 -0.00089 0.00404 0.00026 0.00430 1.02129 D17 3.09714 -0.00090 0.00416 0.00029 0.00446 3.10160 D18 -1.08910 -0.00088 0.00392 0.00036 0.00427 -1.08483 D19 -1.22389 -0.00096 0.00647 -0.00203 0.00445 -1.21945 D20 0.89234 -0.00098 0.00628 -0.00210 0.00418 0.89652 D21 2.96388 -0.00096 0.00623 -0.00175 0.00448 2.96836 D22 1.11629 0.00104 0.00746 0.00001 0.00746 1.12375 D23 -3.05066 0.00102 0.00726 -0.00007 0.00720 -3.04347 D24 -0.97912 0.00104 0.00722 0.00028 0.00750 -0.97163 D25 3.11977 0.00001 -0.00019 0.00021 0.00002 3.11979 D26 -0.00511 -0.00000 -0.00005 0.00003 -0.00002 -0.00513 D27 3.13572 -0.00000 -0.00013 -0.00003 -0.00016 3.13556 D28 -1.02624 -0.00000 -0.00007 -0.00000 -0.00007 -1.02631 D29 1.01396 0.00000 -0.00006 0.00000 -0.00005 1.01391 D30 -3.14144 0.00000 0.00008 -0.00004 0.00004 -3.14140 D31 -1.05317 0.00001 0.00011 -0.00003 0.00009 -1.05308 D32 1.05318 0.00000 0.00006 -0.00003 0.00003 1.05322 D33 1.05579 -0.00001 -0.00000 -0.00017 -0.00017 1.05562 D34 -3.13913 -0.00001 0.00003 -0.00015 -0.00012 -3.13925 D35 -1.03278 -0.00001 -0.00002 -0.00015 -0.00017 -1.03295 D36 -1.05532 0.00000 -0.00004 -0.00001 -0.00005 -1.05538 D37 1.03295 0.00000 -0.00001 0.00001 -0.00000 1.03294 D38 3.13930 0.00000 -0.00006 0.00000 -0.00006 3.13924 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012230 0.001800 NO RMS Displacement 0.002797 0.001200 NO Predicted change in Energy=-1.521092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140615 -0.068057 -0.008491 2 6 0 1.014286 0.618650 0.751095 3 7 0 1.619415 0.212254 1.924947 4 6 0 1.326322 1.064867 3.077816 5 1 0 2.018383 0.835485 3.889425 6 1 0 1.448859 2.113698 2.804093 7 1 0 0.297602 0.917229 3.433844 8 6 0 -0.401638 0.547295 -1.223198 9 8 0 -0.125868 1.645260 -1.659544 10 8 0 -1.301940 -0.277206 -1.819291 11 6 0 -1.928936 0.232071 -3.015547 12 6 0 -2.880468 -0.829569 -3.524163 13 1 0 -3.374566 -0.476986 -4.432487 14 1 0 -2.347720 -1.752589 -3.760533 15 1 0 -3.648670 -1.055643 -2.782247 16 1 0 -2.446777 1.161776 -2.772086 17 1 0 -1.152304 0.468389 -3.745317 18 1 0 -0.166840 -1.079674 0.214983 19 6 0 1.521834 -1.204983 2.253662 20 1 0 0.500814 -1.506051 2.531457 21 1 0 1.842657 -1.803180 1.401250 22 1 0 2.181505 -1.417894 3.095789 23 1 0 1.208180 1.654856 0.487850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346046 0.000000 3 N 2.450226 1.381762 0.000000 4 C 3.494955 2.389583 1.463544 0.000000 5 H 4.419972 3.302172 2.099230 1.090996 0.000000 6 H 3.792386 2.576591 2.101779 1.090864 1.770912 7 H 3.584007 2.792834 2.126252 1.098553 1.781944 8 C 1.465677 2.430590 3.756025 4.663952 5.663786 9 O 2.394252 2.857457 4.236519 4.988817 6.003716 10 O 2.324587 3.574122 4.774223 5.717568 6.697168 11 C 3.662718 4.795790 6.082735 6.958400 7.976470 12 C 4.697530 5.961903 7.143328 8.054322 9.040599 13 H 5.665285 6.879823 8.113684 8.993348 10.003035 14 H 4.807003 6.105789 7.205793 8.258309 9.180569 15 H 4.798721 6.085304 7.177601 7.974174 8.955616 16 H 3.980521 4.968577 6.284714 6.961826 8.026198 17 H 3.990399 4.993438 6.316639 7.283854 8.275102 18 H 1.080666 2.137003 2.789940 3.876133 4.684502 19 C 2.884042 2.416805 1.458128 2.422741 2.661915 20 H 2.940902 2.819165 2.138152 2.754922 3.103206 21 H 2.809798 2.640863 2.094295 3.362019 3.631040 22 H 3.952701 3.317755 2.084274 2.625978 2.394616 23 H 2.086740 1.086562 2.077369 2.658941 3.591450 6 7 8 9 10 6 H 0.000000 7 H 1.775814 0.000000 8 C 4.700748 4.723751 0.000000 9 O 4.756391 5.162553 1.213249 0.000000 10 O 5.887189 5.619665 1.358555 2.259322 0.000000 11 C 6.987005 6.857226 2.375820 2.662123 1.443439 12 C 8.212960 7.846355 3.651684 4.146010 2.388188 13 H 9.074424 8.792486 4.492993 4.769400 3.341330 14 H 8.512139 8.116940 3.938880 4.571232 2.653080 15 H 8.199800 7.622668 3.942495 4.578807 2.653374 16 H 6.868473 6.790065 2.638036 2.618802 2.071024 17 H 7.236565 7.337850 2.632644 2.605580 2.070719 18 H 4.417194 3.816332 2.184153 3.307687 2.463875 19 C 3.364809 2.719440 4.342669 5.113901 5.042164 20 H 3.751759 2.593816 4.373566 5.280906 4.867133 21 H 4.179112 3.730852 4.177238 5.013510 4.752785 22 H 3.618562 3.019300 5.402614 6.109015 6.131359 23 H 2.373488 3.170508 2.597285 2.528058 3.918733 11 12 13 14 15 11 C 0.000000 12 C 1.513665 0.000000 13 H 2.144837 1.092475 0.000000 14 H 2.160848 1.091631 1.770056 0.000000 15 H 2.161047 1.091642 1.770105 1.770664 0.000000 16 H 1.091688 2.172363 2.510630 3.079020 2.522221 17 H 1.091589 2.172591 2.510853 2.522299 3.079289 18 H 3.906659 4.626829 5.679060 4.584079 4.594247 19 C 6.460457 7.273545 8.319213 7.172438 7.219196 20 H 6.300318 6.968588 8.035798 6.911155 6.756961 21 H 6.154287 6.893150 7.937927 6.648746 6.943711 22 H 7.547618 8.354248 9.403731 8.224053 8.286945 23 H 4.913207 6.243850 7.053795 6.504143 6.452080 16 17 18 19 20 16 H 0.000000 17 H 1.761710 0.000000 18 H 4.375477 4.364816 0.000000 19 C 6.827120 6.777827 2.650195 0.000000 20 H 6.628209 6.784475 2.448184 1.100133 0.000000 21 H 6.678843 6.373144 2.443106 1.089667 1.779381 22 H 7.906178 7.840477 3.732045 1.090722 1.775096 23 H 4.922299 4.989920 3.072913 3.375670 3.829886 21 22 23 21 H 0.000000 22 H 1.770516 0.000000 23 H 3.632475 4.146142 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5910865 0.4925398 0.4521158 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.6290192068 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.83D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000196 -0.000018 -0.000083 Rot= 1.000000 0.000039 0.000005 0.000071 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) = -479.917656856 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007369100 -0.003727664 -0.005085077 2 6 -0.009097605 0.007855331 0.007409810 3 7 -0.004367126 -0.008471026 -0.000635551 4 6 0.006147071 0.004341065 -0.001689272 5 1 -0.000001544 -0.000003850 -0.000000388 6 1 0.000000740 -0.000010741 0.000001914 7 1 -0.000009048 0.000001609 0.000008310 8 6 0.000008613 -0.000020564 0.000010940 9 8 -0.000002342 0.000012257 -0.000005811 10 8 -0.000011603 0.000010168 -0.000017271 11 6 0.000012217 -0.000012004 0.000020702 12 6 -0.000003436 -0.000000964 -0.000004059 13 1 -0.000000272 -0.000000760 0.000000157 14 1 0.000000383 -0.000000103 0.000000050 15 1 0.000000106 -0.000001004 0.000000895 16 1 -0.000001161 0.000000498 -0.000002362 17 1 0.000000347 0.000002384 -0.000003473 18 1 -0.000008877 0.000003833 0.000005436 19 6 -0.000019085 0.000020135 -0.000010162 20 1 -0.000005835 -0.000003750 -0.000003900 21 1 -0.000000033 0.000002572 0.000001209 22 1 0.000002700 0.000005988 0.000003901 23 1 -0.000013309 -0.000003412 -0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097605 RMS 0.002537138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085932 RMS 0.001349638 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 21 out of 31 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 1 2 3 4 DE= -1.47D-06 DEPred=-1.52D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0010D+00 6.3150D-02 Trust test= 9.67D-01 RLast= 2.11D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00250 0.00387 0.00429 0.00573 0.00763 Eigenvalues --- 0.01415 0.01784 0.02158 0.02454 0.02752 Eigenvalues --- 0.05361 0.05486 0.05677 0.05816 0.06798 Eigenvalues --- 0.07267 0.07401 0.07520 0.07695 0.10925 Eigenvalues --- 0.11570 0.12876 0.13627 0.13790 0.14770 Eigenvalues --- 0.15486 0.15999 0.16038 0.16263 0.16578 Eigenvalues --- 0.17697 0.17933 0.18657 0.19813 0.20787 Eigenvalues --- 0.21713 0.22670 0.24624 0.27204 0.28304 Eigenvalues --- 0.30457 0.32470 0.32928 0.33443 0.34181 Eigenvalues --- 0.34376 0.34511 0.34555 0.34615 0.34622 Eigenvalues --- 0.34676 0.34873 0.35113 0.35400 0.36041 Eigenvalues --- 0.36281 0.37560 0.38278 0.47877 0.52392 Eigenvalues --- 0.59561 0.894271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.52592337D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67709 0.21311 0.10979 Iteration 1 RMS(Cart)= 0.00038146 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54366 -0.00001 0.00005 -0.00007 -0.00001 2.54365 R2 2.76973 -0.00000 0.00000 -0.00000 -0.00000 2.76973 R3 2.04216 0.00000 -0.00001 -0.00000 -0.00001 2.04216 R4 2.61115 0.00000 -0.00015 0.00018 0.00003 2.61118 R5 2.05330 -0.00000 0.00000 -0.00001 -0.00001 2.05329 R6 2.76570 -0.00003 0.00007 -0.00011 -0.00004 2.76566 R7 2.75546 -0.00002 0.00000 -0.00002 -0.00002 2.75544 R8 2.06168 -0.00000 -0.00003 0.00002 -0.00001 2.06168 R9 2.06143 -0.00001 0.00000 -0.00002 -0.00002 2.06142 R10 2.07596 0.00001 -0.00003 0.00006 0.00002 2.07599 R11 2.29271 0.00001 0.00000 0.00000 0.00001 2.29271 R12 2.56730 0.00000 -0.00003 0.00003 0.00000 2.56730 R13 2.72770 -0.00002 0.00006 -0.00009 -0.00003 2.72767 R14 2.86041 0.00000 -0.00002 0.00003 0.00001 2.86042 R15 2.06299 0.00000 -0.00001 0.00001 0.00000 2.06299 R16 2.06280 0.00000 -0.00001 0.00001 0.00001 2.06281 R17 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R18 2.06288 -0.00000 -0.00000 0.00000 -0.00000 2.06288 R19 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R20 2.07895 0.00001 -0.00002 0.00003 0.00001 2.07896 R21 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R22 2.06117 0.00000 -0.00000 -0.00000 -0.00000 2.06116 A1 2.08705 0.00001 -0.00001 0.00002 0.00001 2.08706 A2 2.14783 -0.00000 0.00004 -0.00003 0.00001 2.14784 A3 2.04783 -0.00000 -0.00003 0.00001 -0.00002 2.04780 A4 2.23141 0.00012 0.00020 -0.00025 -0.00004 2.23137 A5 2.05514 0.00043 -0.00017 0.00012 -0.00004 2.05510 A6 1.99123 -0.00010 -0.00005 0.00014 0.00009 1.99132 A7 1.99342 -0.00062 -0.00023 0.00010 -0.00012 1.99330 A8 2.03541 -0.00068 -0.00028 0.00006 -0.00022 2.03518 A9 1.95546 0.00329 0.00002 -0.00016 -0.00014 1.95532 A10 1.91397 -0.00001 0.00000 -0.00004 -0.00003 1.91394 A11 1.91768 -0.00000 -0.00004 0.00003 -0.00001 1.91767 A12 1.94393 0.00001 -0.00002 0.00009 0.00006 1.94399 A13 1.89395 0.00000 0.00001 -0.00002 -0.00001 1.89394 A14 1.90145 -0.00000 0.00004 -0.00005 -0.00001 1.90144 A15 1.89202 -0.00000 0.00001 -0.00001 0.00000 1.89202 A16 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A17 1.93265 0.00000 0.00001 -0.00001 0.00000 1.93266 A18 2.14367 -0.00001 -0.00001 0.00001 -0.00000 2.14367 A19 2.02346 0.00000 -0.00003 0.00005 0.00002 2.02348 A20 1.87977 0.00000 -0.00001 0.00002 0.00001 1.87978 A21 1.89831 0.00000 -0.00003 0.00004 0.00001 1.89832 A22 1.89799 0.00000 -0.00002 0.00003 0.00002 1.89801 A23 1.95417 -0.00000 0.00001 -0.00003 -0.00002 1.95415 A24 1.95460 -0.00000 0.00002 -0.00002 -0.00000 1.95460 A25 1.87781 -0.00000 0.00002 -0.00004 -0.00002 1.87779 A26 1.91487 0.00000 0.00001 -0.00001 0.00000 1.91488 A27 1.93800 -0.00000 -0.00001 0.00001 -0.00000 1.93800 A28 1.93827 -0.00000 0.00001 -0.00001 -0.00000 1.93827 A29 1.88976 -0.00000 -0.00000 0.00000 0.00000 1.88976 A30 1.88982 0.00000 -0.00000 0.00000 0.00000 1.88982 A31 1.89176 0.00000 0.00000 -0.00000 -0.00000 1.89176 A32 1.96603 0.00000 0.00001 -0.00000 0.00001 1.96604 A33 1.91508 -0.00000 -0.00006 0.00006 0.00000 1.91508 A34 1.90002 -0.00001 -0.00002 -0.00001 -0.00003 1.89999 A35 1.89710 -0.00000 0.00004 -0.00007 -0.00002 1.89708 A36 1.88907 0.00000 0.00008 -0.00005 0.00003 1.88911 A37 1.89520 0.00000 -0.00006 0.00007 0.00001 1.89522 D1 3.13268 0.00243 0.00006 0.00012 0.00018 3.13287 D2 0.10991 -0.00241 0.00016 -0.00011 0.00005 0.10995 D3 -0.04327 0.00243 -0.00005 0.00032 0.00027 -0.04300 D4 -3.06604 -0.00241 0.00005 0.00008 0.00013 -3.06591 D5 0.02569 -0.00000 -0.00016 0.00005 -0.00011 0.02558 D6 -3.09848 0.00000 -0.00010 -0.00001 -0.00011 -3.09859 D7 -3.08349 -0.00000 -0.00006 -0.00013 -0.00019 -3.08368 D8 0.07553 -0.00000 0.00000 -0.00020 -0.00019 0.07533 D9 -2.09440 -0.00909 0.00000 0.00000 0.00000 -2.09440 D10 0.23187 -0.00537 -0.00053 -0.00008 -0.00060 0.23127 D11 0.93203 -0.00436 -0.00010 0.00022 0.00013 0.93216 D12 -3.02488 -0.00064 -0.00063 0.00015 -0.00047 -3.02535 D13 -2.89862 0.00090 -0.00059 -0.00003 -0.00062 -2.89924 D14 -0.81832 0.00090 -0.00060 -0.00006 -0.00066 -0.81898 D15 1.27844 0.00090 -0.00062 0.00000 -0.00062 1.27782 D16 1.02129 -0.00090 0.00005 -0.00006 -0.00001 1.02128 D17 3.10160 -0.00091 0.00004 -0.00009 -0.00005 3.10155 D18 -1.08483 -0.00090 0.00001 -0.00002 -0.00001 -1.08484 D19 -1.21945 -0.00097 0.00087 0.00002 0.00089 -1.21855 D20 0.89652 -0.00097 0.00089 -0.00002 0.00087 0.89739 D21 2.96836 -0.00097 0.00077 0.00010 0.00087 2.96923 D22 1.12375 0.00097 0.00024 0.00007 0.00031 1.12406 D23 -3.04347 0.00097 0.00026 0.00003 0.00029 -3.04318 D24 -0.97163 0.00097 0.00015 0.00014 0.00029 -0.97134 D25 3.11979 0.00000 -0.00007 0.00014 0.00007 3.11986 D26 -0.00513 0.00000 -0.00001 0.00008 0.00007 -0.00506 D27 3.13556 0.00000 0.00001 -0.00002 -0.00002 3.13554 D28 -1.02631 -0.00000 -0.00000 -0.00002 -0.00003 -1.02634 D29 1.01391 -0.00000 -0.00000 -0.00003 -0.00003 1.01387 D30 -3.14140 -0.00000 0.00002 -0.00006 -0.00004 -3.14144 D31 -1.05308 -0.00000 0.00001 -0.00005 -0.00004 -1.05312 D32 1.05322 -0.00000 0.00001 -0.00005 -0.00004 1.05318 D33 1.05562 -0.00000 0.00005 -0.00010 -0.00005 1.05557 D34 -3.13925 -0.00000 0.00005 -0.00009 -0.00004 -3.13929 D35 -1.03295 -0.00000 0.00005 -0.00010 -0.00005 -1.03299 D36 -1.05538 0.00000 0.00000 -0.00001 -0.00001 -1.05539 D37 1.03294 0.00000 -0.00000 -0.00001 -0.00001 1.03293 D38 3.13924 0.00000 -0.00000 -0.00001 -0.00001 3.13923 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-3.303737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.346 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4657 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4635 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4581 -DE/DX = 0.0 ! ! R8 R(4,5) 1.091 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0909 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0986 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2132 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3586 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4434 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5137 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0916 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1001 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0897 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.5791 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.0613 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.3318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8505 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 117.751 -DE/DX = 0.0004 ! ! A6 A(3,2,23) 114.0889 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 114.2145 -DE/DX = -0.0006 ! ! A8 A(2,3,19) 116.6202 -DE/DX = -0.0007 ! ! A9 A(4,3,19) 112.0395 -DE/DX = 0.0033 ! ! A10 A(3,4,5) 109.6627 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.8748 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.3787 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.5154 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.9453 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4046 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.4358 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.7329 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.8235 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9358 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7026 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.7654 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.7471 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9655 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9902 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5904 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7142 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0392 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0545 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2751 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2787 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3901 -DE/DX = 0.0 ! ! A32 A(3,19,20) 112.6453 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.726 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.8631 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.696 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.236 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.5872 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.4896 -DE/DX = 0.0024 ! ! D2 D(8,1,2,23) 6.2972 -DE/DX = -0.0024 ! ! D3 D(18,1,2,3) -2.4789 -DE/DX = 0.0024 ! ! D4 D(18,1,2,23) -175.6714 -DE/DX = -0.0024 ! ! D5 D(2,1,8,9) 1.472 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -177.5298 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -176.6709 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 4.3273 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -120.0001 -DE/DX = -0.0091 ! ! D10 D(1,2,3,19) 13.2855 -DE/DX = -0.0054 ! ! D11 D(23,2,3,4) 53.4016 -DE/DX = -0.0044 ! ! D12 D(23,2,3,19) -173.3129 -DE/DX = -0.0006 ! ! D13 D(2,3,4,5) -166.0788 -DE/DX = 0.0009 ! ! D14 D(2,3,4,6) -46.8861 -DE/DX = 0.0009 ! ! D15 D(2,3,4,7) 73.2493 -DE/DX = 0.0009 ! ! D16 D(19,3,4,5) 58.5158 -DE/DX = -0.0009 ! ! D17 D(19,3,4,6) 177.7085 -DE/DX = -0.0009 ! ! D18 D(19,3,4,7) -62.1562 -DE/DX = -0.0009 ! ! D19 D(2,3,19,20) -69.8691 -DE/DX = -0.001 ! ! D20 D(2,3,19,21) 51.3668 -DE/DX = -0.001 ! ! D21 D(2,3,19,22) 170.0746 -DE/DX = -0.001 ! ! D22 D(4,3,19,20) 64.3862 -DE/DX = 0.001 ! ! D23 D(4,3,19,21) -174.3779 -DE/DX = 0.001 ! ! D24 D(4,3,19,22) -55.6701 -DE/DX = 0.001 ! ! D25 D(1,8,10,11) 178.7505 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2938 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.6541 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.8034 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.0925 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9891 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3372 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3448 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4826 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8655 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1835 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4686 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.1833 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04497582 RMS(Int)= 0.01553307 Iteration 2 RMS(Cart)= 0.00268502 RMS(Int)= 0.01550020 Iteration 3 RMS(Cart)= 0.00001986 RMS(Int)= 0.01550019 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.01550019 Iteration 1 RMS(Cart)= 0.02516668 RMS(Int)= 0.00820855 Iteration 2 RMS(Cart)= 0.01338341 RMS(Int)= 0.00916861 Iteration 3 RMS(Cart)= 0.00708389 RMS(Int)= 0.01031837 Iteration 4 RMS(Cart)= 0.00374009 RMS(Int)= 0.01104896 Iteration 5 RMS(Cart)= 0.00197202 RMS(Int)= 0.01146131 Iteration 6 RMS(Cart)= 0.00103904 RMS(Int)= 0.01168521 Iteration 7 RMS(Cart)= 0.00054725 RMS(Int)= 0.01180485 Iteration 8 RMS(Cart)= 0.00028818 RMS(Int)= 0.01186831 Iteration 9 RMS(Cart)= 0.00015174 RMS(Int)= 0.01190185 Iteration 10 RMS(Cart)= 0.00007989 RMS(Int)= 0.01191955 Iteration 11 RMS(Cart)= 0.00004206 RMS(Int)= 0.01192887 Iteration 12 RMS(Cart)= 0.00002214 RMS(Int)= 0.01193379 Iteration 13 RMS(Cart)= 0.00001166 RMS(Int)= 0.01193637 Iteration 14 RMS(Cart)= 0.00000614 RMS(Int)= 0.01193773 Iteration 15 RMS(Cart)= 0.00000323 RMS(Int)= 0.01193845 Iteration 16 RMS(Cart)= 0.00000170 RMS(Int)= 0.01193883 Iteration 17 RMS(Cart)= 0.00000090 RMS(Int)= 0.01193903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185629 -0.061530 -0.027560 2 6 0 1.103289 0.608411 0.694392 3 7 0 1.661858 0.235239 1.902050 4 6 0 1.213932 1.014383 3.058226 5 1 0 1.860555 0.808293 3.912656 6 1 0 1.269433 2.080276 2.831563 7 1 0 0.176716 0.770455 3.328375 8 6 0 -0.348419 0.537910 -1.253820 9 8 0 -0.029610 1.606809 -1.731502 10 8 0 -1.296155 -0.263008 -1.807353 11 6 0 -1.919387 0.235035 -3.010273 12 6 0 -2.927769 -0.797371 -3.467527 13 1 0 -3.420595 -0.452391 -4.379458 14 1 0 -2.442424 -1.751804 -3.680797 15 1 0 -3.692835 -0.962468 -2.706306 16 1 0 -2.389419 1.195687 -2.790425 17 1 0 -1.145209 0.410359 -3.759833 18 1 0 -0.164642 -1.049723 0.235029 19 6 0 1.594081 -1.175130 2.266155 20 1 0 0.567971 -1.507388 2.483880 21 1 0 1.993920 -1.784128 1.455401 22 1 0 2.202467 -1.339002 3.156839 23 1 0 1.291360 1.641086 0.413596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346155 0.000000 3 N 2.447594 1.381917 0.000000 4 C 3.425941 2.400993 1.464393 0.000000 5 H 4.368898 3.312194 2.100097 1.091166 0.000000 6 H 3.733169 2.600287 2.102892 1.091139 1.770911 7 H 3.457540 2.796903 2.127560 1.099227 1.782731 8 C 1.465691 2.430628 3.753976 4.611042 5.625401 9 O 2.394390 2.857485 4.236151 4.983860 6.005570 10 O 2.324638 3.574273 4.770509 5.621932 6.620498 11 C 3.662734 4.795885 6.079163 6.873990 7.908446 12 C 4.697668 5.962149 7.138860 7.938614 8.942779 13 H 5.665390 6.880028 8.109347 8.885348 9.911560 14 H 4.807269 6.106142 7.208443 8.150777 9.095617 15 H 4.798943 6.085656 7.165486 7.823946 8.819659 16 H 3.980564 4.968686 6.273326 6.871952 7.946297 17 H 3.990448 4.993505 6.321963 7.239912 8.249852 18 H 1.080819 2.137304 2.786788 3.759181 4.591141 19 C 2.912897 2.427413 1.458186 2.359207 2.591514 20 H 2.923016 2.822311 2.138192 2.665796 3.012400 21 H 2.904554 2.663945 2.094661 3.317996 3.574428 22 H 3.979946 3.326298 2.084463 2.554476 2.301964 23 H 2.077537 1.086570 2.080666 2.718974 3.641558 6 7 8 9 10 6 H 0.000000 7 H 1.776650 0.000000 8 C 4.656897 4.618047 0.000000 9 O 4.767940 5.132682 1.213410 0.000000 10 O 5.795926 5.441792 1.358703 2.259669 0.000000 11 C 6.906557 6.697670 2.375879 2.662381 1.443427 12 C 8.097895 7.634147 3.651921 4.146467 2.388281 13 H 8.967140 8.593410 4.493170 4.769775 3.341383 14 H 8.418643 7.896213 3.939272 4.571838 2.653345 15 H 8.034326 7.375217 3.942838 4.579371 2.653570 16 H 6.765829 6.648728 2.638087 2.618975 2.071098 17 H 7.215651 7.219408 2.632726 2.605797 2.070842 18 H 4.312245 3.605324 2.184268 3.307967 2.463853 19 C 3.320053 2.631072 4.370130 5.133890 5.077292 20 H 3.672093 2.460655 4.358144 5.274920 4.841294 21 H 4.165612 3.651871 4.268289 5.074395 4.876881 22 H 3.559188 2.929659 5.429892 6.128283 6.167765 23 H 2.457627 3.239810 2.585759 2.519442 3.905563 11 12 13 14 15 11 C 0.000000 12 C 1.513863 0.000000 13 H 2.144959 1.092477 0.000000 14 H 2.161180 1.091781 1.770146 0.000000 15 H 2.161372 1.091806 1.770234 1.770935 0.000000 16 H 1.091840 2.172687 2.510879 3.079493 2.522618 17 H 1.091756 2.172918 2.511106 2.522689 3.079768 18 H 3.906625 4.626822 5.679044 4.584202 4.594259 19 C 6.494129 7.311973 8.356644 7.210559 7.260997 20 H 6.277635 6.938557 8.007939 6.864799 6.737169 21 H 6.271621 7.030785 8.070693 6.786953 7.094654 22 H 7.582911 8.396125 9.444611 8.276394 8.323031 23 H 4.899873 6.229787 7.039783 6.497454 6.430745 16 17 18 19 20 16 H 0.000000 17 H 1.761974 0.000000 18 H 4.375486 4.364892 0.000000 19 C 6.859886 6.806616 2.689666 0.000000 20 H 6.623523 6.752533 2.409047 1.100319 0.000000 21 H 6.791170 6.470593 2.586126 1.089987 1.779799 22 H 7.929692 7.880835 3.771453 1.091011 1.775614 23 H 4.900231 4.986890 3.064683 3.384477 3.836960 21 22 23 21 H 0.000000 22 H 1.771023 0.000000 23 H 3.648430 4.151677 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5283660 0.4936657 0.4568213 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.1403019805 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.73D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.033763 0.001064 -0.017553 Rot= 0.999973 0.004143 -0.000623 0.006031 Ang= 0.84 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) = -479.912184153 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010084244 -0.005586400 -0.005205815 2 6 -0.019985824 0.012333566 0.009023443 3 7 -0.000094105 -0.014721003 0.010539993 4 6 0.006196002 0.013820019 -0.004093317 5 1 -0.000011516 0.000068509 -0.000574460 6 1 -0.000400661 0.000602468 0.000736716 7 1 0.000092619 -0.000102083 -0.000675521 8 6 -0.000343267 0.000482747 -0.002155674 9 8 -0.000223167 -0.000860014 0.000655984 10 8 0.000440469 0.000292238 0.000502477 11 6 -0.000256878 0.000078841 -0.000209045 12 6 0.000022536 -0.000034753 0.000070158 13 1 0.000015105 0.000002269 0.000021040 14 1 -0.000037943 0.000099441 0.000024905 15 1 0.000080623 0.000024413 -0.000078857 16 1 0.000047830 -0.000093677 -0.000020591 17 1 -0.000046021 -0.000032447 0.000123415 18 1 0.000520584 -0.000473425 -0.000210110 19 6 0.001108564 -0.004630077 -0.007529445 20 1 0.000080822 -0.000137692 0.000300157 21 1 -0.000238747 -0.000925785 0.000020178 22 1 -0.000134567 0.000114879 -0.000606681 23 1 0.003083294 -0.000322034 -0.000658952 ------------------------------------------------------------------- Cartesian Forces: Max 0.019985824 RMS 0.004611103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017116912 RMS 0.002930275 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00387 0.00429 0.00573 0.00764 Eigenvalues --- 0.01410 0.01788 0.02158 0.02474 0.02751 Eigenvalues --- 0.05361 0.05486 0.05677 0.05816 0.06798 Eigenvalues --- 0.07266 0.07401 0.07515 0.07696 0.10923 Eigenvalues --- 0.11528 0.12839 0.13622 0.13745 0.14583 Eigenvalues --- 0.15409 0.15999 0.16037 0.16263 0.16512 Eigenvalues --- 0.17518 0.17899 0.18656 0.19768 0.20719 Eigenvalues --- 0.21707 0.22656 0.24475 0.27190 0.28304 Eigenvalues --- 0.30457 0.32455 0.32921 0.33425 0.34183 Eigenvalues --- 0.34376 0.34511 0.34555 0.34614 0.34622 Eigenvalues --- 0.34676 0.34873 0.35112 0.35399 0.36027 Eigenvalues --- 0.36281 0.37499 0.38279 0.47874 0.52363 Eigenvalues --- 0.59557 0.894271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97431368D-03 EMin= 2.50317333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03406706 RMS(Int)= 0.00061720 Iteration 2 RMS(Cart)= 0.00089601 RMS(Int)= 0.00016646 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00016646 Iteration 1 RMS(Cart)= 0.00007510 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00003970 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00002099 RMS(Int)= 0.00003055 Iteration 4 RMS(Cart)= 0.00001109 RMS(Int)= 0.00003272 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00003394 Iteration 6 RMS(Cart)= 0.00000310 RMS(Int)= 0.00003461 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003497 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54386 -0.00051 0.00000 -0.00430 -0.00430 2.53957 R2 2.76975 0.00099 0.00000 0.00540 0.00540 2.77515 R3 2.04245 0.00021 0.00000 0.00040 0.00040 2.04286 R4 2.61145 0.00262 0.00000 0.01689 0.01689 2.62833 R5 2.05332 0.00040 0.00000 0.00098 0.00098 2.05430 R6 2.76730 0.00222 0.00000 0.00362 0.00362 2.77092 R7 2.75557 0.00341 0.00000 0.00525 0.00525 2.76082 R8 2.06201 -0.00047 0.00000 -0.00033 -0.00033 2.06167 R9 2.06195 0.00041 0.00000 0.00011 0.00011 2.06207 R10 2.07724 -0.00023 0.00000 -0.00094 -0.00094 2.07630 R11 2.29301 -0.00107 0.00000 -0.00210 -0.00210 2.29091 R12 2.56758 -0.00056 0.00000 -0.00254 -0.00254 2.56504 R13 2.72768 0.00015 0.00000 0.00187 0.00187 2.72956 R14 2.86079 -0.00013 0.00000 -0.00076 -0.00076 2.86003 R15 2.06328 -0.00011 0.00000 -0.00047 -0.00047 2.06281 R16 2.06312 -0.00012 0.00000 -0.00048 -0.00048 2.06264 R17 2.06448 -0.00002 0.00000 -0.00006 -0.00006 2.06443 R18 2.06317 -0.00011 0.00000 -0.00035 -0.00035 2.06281 R19 2.06321 -0.00012 0.00000 -0.00034 -0.00034 2.06287 R20 2.07930 0.00003 0.00000 -0.00000 -0.00000 2.07930 R21 2.05978 0.00041 0.00000 -0.00055 -0.00055 2.05923 R22 2.06171 -0.00059 0.00000 -0.00014 -0.00014 2.06157 A1 2.08696 0.00066 0.00000 0.00355 0.00354 2.09050 A2 2.14795 -0.00047 0.00000 -0.00099 -0.00100 2.14696 A3 2.04779 -0.00019 0.00000 -0.00279 -0.00280 2.04500 A4 2.22664 0.00078 0.00000 0.00646 0.00593 2.23257 A5 2.04023 0.00233 0.00000 0.01189 0.01137 2.05160 A6 1.99601 -0.00164 0.00000 -0.00714 -0.00768 1.98833 A7 2.00717 -0.00681 0.00000 -0.03799 -0.03759 1.96958 A8 2.04948 -0.00734 0.00000 -0.03073 -0.03024 2.01924 A9 1.87890 0.01712 0.00000 0.05894 0.05853 1.93743 A10 1.91397 -0.00042 0.00000 -0.00194 -0.00194 1.91203 A11 1.91791 0.00159 0.00000 0.00138 0.00138 1.91928 A12 1.94399 -0.00106 0.00000 -0.00180 -0.00180 1.94219 A13 1.89338 -0.00035 0.00000 -0.00005 -0.00005 1.89333 A14 1.90161 0.00058 0.00000 0.00275 0.00275 1.90436 A15 1.89212 -0.00033 0.00000 -0.00025 -0.00025 1.89187 A16 2.20670 -0.00021 0.00000 -0.00117 -0.00117 2.20552 A17 1.93256 -0.00010 0.00000 -0.00135 -0.00135 1.93121 A18 2.14380 0.00030 0.00000 0.00249 0.00249 2.14628 A19 2.02339 0.00007 0.00000 0.00006 0.00006 2.02345 A20 1.87970 0.00005 0.00000 -0.00006 -0.00006 1.87964 A21 1.89827 -0.00001 0.00000 -0.00109 -0.00109 1.89718 A22 1.89801 -0.00006 0.00000 -0.00091 -0.00091 1.89710 A23 1.95422 -0.00001 0.00000 0.00059 0.00059 1.95481 A24 1.95463 0.00002 0.00000 0.00078 0.00078 1.95542 A25 1.87782 0.00000 0.00000 0.00057 0.00057 1.87839 A26 1.91480 -0.00001 0.00000 -0.00026 -0.00026 1.91454 A27 1.93806 -0.00001 0.00000 -0.00001 -0.00001 1.93806 A28 1.93831 -0.00000 0.00000 0.00020 0.00020 1.93850 A29 1.88971 0.00001 0.00000 -0.00002 -0.00002 1.88968 A30 1.88981 0.00001 0.00000 -0.00009 -0.00009 1.88972 A31 1.89179 0.00001 0.00000 0.00018 0.00018 1.89198 A32 1.96581 0.00010 0.00000 0.00517 0.00517 1.97097 A33 1.91518 0.00122 0.00000 -0.00131 -0.00131 1.91387 A34 1.89991 -0.00037 0.00000 -0.00245 -0.00245 1.89746 A35 1.89712 -0.00054 0.00000 0.00140 0.00140 1.89851 A36 1.88928 -0.00010 0.00000 -0.00313 -0.00313 1.88615 A37 1.89522 -0.00035 0.00000 0.00017 0.00016 1.89539 D1 3.07784 0.00403 0.00000 0.02380 0.02387 3.10171 D2 0.16497 -0.00397 0.00000 -0.03769 -0.03776 0.12722 D3 -0.09803 0.00366 0.00000 0.01563 0.01570 -0.08233 D4 -3.01089 -0.00435 0.00000 -0.04585 -0.04593 -3.05682 D5 0.02558 -0.00026 0.00000 0.00406 0.00406 0.02964 D6 -3.09859 0.00004 0.00000 0.00603 0.00603 -3.09257 D7 -3.08368 0.00010 0.00000 0.01174 0.01174 -3.07194 D8 0.07533 0.00040 0.00000 0.01370 0.01370 0.08903 D9 -1.88496 -0.01559 0.00000 0.00000 0.00000 -1.88496 D10 0.35329 -0.00413 0.00000 0.01902 0.01980 0.37309 D11 1.03279 -0.00732 0.00000 0.06223 0.06181 1.09460 D12 -3.01214 0.00413 0.00000 0.08126 0.08160 -2.93054 D13 -2.92021 -0.00030 0.00000 -0.03095 -0.03119 -2.95140 D14 -0.84046 -0.00001 0.00000 -0.03137 -0.03161 -0.87207 D15 1.25662 -0.00006 0.00000 -0.03194 -0.03218 1.22444 D16 1.04201 -0.00005 0.00000 -0.00980 -0.00956 1.03246 D17 3.12176 0.00023 0.00000 -0.01022 -0.00998 3.11179 D18 -1.06434 0.00019 0.00000 -0.01078 -0.01054 -1.07489 D19 -1.19625 -0.00065 0.00000 -0.01781 -0.01762 -1.21387 D20 0.91965 -0.00042 0.00000 -0.01347 -0.01328 0.90637 D21 2.99151 -0.00034 0.00000 -0.01550 -0.01530 2.97621 D22 1.10184 -0.00020 0.00000 -0.04194 -0.04214 1.05970 D23 -3.06544 0.00004 0.00000 -0.03760 -0.03780 -3.10324 D24 -0.99358 0.00011 0.00000 -0.03963 -0.03982 -1.03340 D25 3.11985 -0.00023 0.00000 -0.00296 -0.00296 3.11689 D26 -0.00506 0.00007 0.00000 -0.00104 -0.00104 -0.00610 D27 3.13554 0.00000 0.00000 0.00109 0.00109 3.13663 D28 -1.02634 0.00002 0.00000 0.00113 0.00113 -1.02520 D29 1.01388 -0.00002 0.00000 0.00071 0.00071 1.01459 D30 -3.14144 0.00002 0.00000 -0.00001 -0.00001 -3.14145 D31 -1.05319 0.00002 0.00000 -0.00021 -0.00021 -1.05340 D32 1.05321 0.00002 0.00000 0.00015 0.00015 1.05336 D33 1.05565 -0.00000 0.00000 0.00102 0.00102 1.05667 D34 -3.13929 -0.00000 0.00000 0.00082 0.00082 -3.13847 D35 -1.03289 0.00000 0.00000 0.00118 0.00118 -1.03171 D36 -1.05542 -0.00002 0.00000 -0.00070 -0.00070 -1.05612 D37 1.03283 -0.00002 0.00000 -0.00090 -0.00090 1.03193 D38 3.13923 -0.00001 0.00000 -0.00054 -0.00054 3.13869 Item Value Threshold Converged? Maximum Force 0.011407 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.116737 0.001800 NO RMS Displacement 0.034186 0.001200 NO Predicted change in Energy=-1.010531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178354 -0.055378 -0.007720 2 6 0 1.093714 0.610589 0.716585 3 7 0 1.664832 0.233455 1.927398 4 6 0 1.184763 1.034974 3.057514 5 1 0 1.798780 0.831831 3.936135 6 1 0 1.261379 2.097273 2.820105 7 1 0 0.135717 0.806677 3.291164 8 6 0 -0.342784 0.536552 -1.246535 9 8 0 -0.009105 1.595644 -1.732997 10 8 0 -1.296174 -0.259892 -1.793482 11 6 0 -1.911136 0.231358 -3.004614 12 6 0 -2.929582 -0.794744 -3.452326 13 1 0 -3.416052 -0.454759 -4.369495 14 1 0 -2.454454 -1.756739 -3.653312 15 1 0 -3.698417 -0.942376 -2.691574 16 1 0 -2.370406 1.199440 -2.796149 17 1 0 -1.132584 0.389272 -3.753146 18 1 0 -0.177324 -1.041617 0.255829 19 6 0 1.609887 -1.193378 2.236501 20 1 0 0.590591 -1.545819 2.454493 21 1 0 2.007139 -1.765542 1.398494 22 1 0 2.229231 -1.385620 3.113769 23 1 0 1.328376 1.628798 0.416670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343880 0.000000 3 N 2.457177 1.390853 0.000000 4 C 3.405494 2.380828 1.466309 0.000000 5 H 4.355102 3.303267 2.100243 1.090990 0.000000 6 H 3.715299 2.581306 2.105592 1.091198 1.770781 7 H 3.409926 2.754028 2.127589 1.098731 1.783928 8 C 1.468547 2.433690 3.767790 4.594199 5.615475 9 O 2.395328 2.861292 4.249248 4.968770 5.999243 10 O 2.324867 3.573478 4.780784 5.600348 6.602963 11 C 3.664637 4.797944 6.091986 6.854181 7.892911 12 C 4.698004 5.961685 7.148934 7.915411 8.921464 13 H 5.666069 6.880491 8.120337 8.862689 9.891070 14 H 4.807977 6.106532 7.216211 8.128514 9.076915 15 H 4.797832 6.082086 7.175090 7.797908 8.791673 16 H 3.980714 4.968518 6.287143 6.850668 7.927225 17 H 3.993055 4.998387 6.333908 7.223027 8.240983 18 H 1.081033 2.134858 2.795261 3.743922 4.578148 19 C 2.894971 2.414721 1.460964 2.412539 2.650643 20 H 2.907550 2.814881 2.144211 2.716095 3.050935 21 H 2.871681 2.635402 2.095926 3.357311 3.637222 22 H 3.964762 3.319751 2.085049 2.636921 2.403885 23 H 2.083052 1.087090 2.083862 2.710592 3.639103 6 7 8 9 10 6 H 0.000000 7 H 1.776134 0.000000 8 C 4.641848 4.570848 0.000000 9 O 4.753578 5.087794 1.212297 0.000000 10 O 5.777759 5.389018 1.357360 2.259032 0.000000 11 C 6.890127 6.645106 2.375650 2.663834 1.444419 12 C 8.079067 7.578606 3.650943 4.147196 2.388692 13 H 8.948831 8.537680 4.492276 4.771013 3.341810 14 H 8.400354 7.842565 3.938388 4.572287 2.653512 15 H 8.013592 7.317987 3.941527 4.579459 2.653888 16 H 6.748206 6.594718 2.636660 2.619736 2.070982 17 H 7.201108 7.169737 2.632218 2.607401 2.070859 18 H 4.300931 3.567555 2.185199 3.307397 2.462235 19 C 3.360125 2.699206 4.351681 5.114362 5.055428 20 H 3.722332 2.537946 4.347996 5.269108 4.822736 21 H 4.183118 3.701450 4.221132 5.016876 4.834002 22 H 3.626778 3.036517 5.415004 6.114673 6.146289 23 H 2.449583 3.218856 2.598467 2.532000 3.916656 11 12 13 14 15 11 C 0.000000 12 C 1.513461 0.000000 13 H 2.144394 1.092447 0.000000 14 H 2.160678 1.091593 1.769954 0.000000 15 H 2.161022 1.091625 1.770005 1.770754 0.000000 16 H 1.091591 2.172560 2.511009 3.079088 2.522286 17 H 1.091504 2.172922 2.511275 2.522433 3.079565 18 H 3.906029 4.624531 5.676917 4.580186 4.592944 19 C 6.472771 7.288926 8.333355 7.178171 7.247553 20 H 6.262496 6.917098 7.988141 6.828035 6.726198 21 H 6.223171 6.988857 8.024889 6.739928 7.068212 22 H 7.562531 8.371147 9.419924 8.238205 8.308760 23 H 4.914516 6.242828 7.053948 6.506644 6.445212 16 17 18 19 20 16 H 0.000000 17 H 1.761936 0.000000 18 H 4.375674 4.362551 0.000000 19 C 6.848057 6.775087 2.672118 0.000000 20 H 6.623685 6.726715 2.382863 1.100318 0.000000 21 H 6.749004 6.406284 2.569363 1.089696 1.780455 22 H 7.922521 7.848985 3.752022 1.090937 1.773542 23 H 4.918084 4.998011 3.069873 3.369823 3.843858 21 22 23 21 H 0.000000 22 H 1.770829 0.000000 23 H 3.598089 4.143984 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4879872 0.4951881 0.4586832 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.0380614322 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001028 -0.000424 0.010965 Rot= 1.000000 0.000316 0.000361 0.000400 Ang= 0.07 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 Symmetry not 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) = -479.913169849 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008892144 -0.005545128 -0.005409513 2 6 -0.011679998 0.011890870 0.007797551 3 7 -0.004214054 -0.011910347 -0.000717004 4 6 0.006774761 0.005779594 -0.001601895 5 1 0.000028016 -0.000025881 -0.000020678 6 1 -0.000004438 -0.000016242 0.000005806 7 1 -0.000090923 -0.000032309 0.000046735 8 6 -0.000070945 0.000031585 0.000047529 9 8 -0.000000222 -0.000005496 -0.000050606 10 8 -0.000013397 0.000068948 -0.000131116 11 6 0.000038814 -0.000054211 0.000180424 12 6 -0.000019507 -0.000009557 -0.000041872 13 1 0.000000392 -0.000001840 -0.000000681 14 1 0.000000342 -0.000006463 0.000000269 15 1 0.000016412 0.000009237 0.000002556 16 1 -0.000013190 0.000021463 -0.000030961 17 1 -0.000005055 -0.000006212 -0.000014340 18 1 0.000060582 -0.000079736 0.000026906 19 6 0.000114653 0.000073792 -0.000002065 20 1 -0.000017529 -0.000008069 0.000085129 21 1 -0.000090470 -0.000039205 0.000010561 22 1 0.000014978 -0.000072369 -0.000004826 23 1 0.000278632 -0.000062423 -0.000177909 ------------------------------------------------------------------- Cartesian Forces: Max 0.011910347 RMS 0.003230175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010981117 RMS 0.001629040 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 22 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.86D-04 DEPred=-1.01D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0010D+00 5.2739D-01 Trust test= 9.75D-01 RLast= 1.76D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00389 0.00431 0.00573 0.00764 Eigenvalues --- 0.01417 0.01787 0.02158 0.02433 0.02747 Eigenvalues --- 0.05355 0.05487 0.05675 0.05818 0.06789 Eigenvalues --- 0.07267 0.07407 0.07529 0.07693 0.10934 Eigenvalues --- 0.11554 0.12854 0.13626 0.13765 0.14677 Eigenvalues --- 0.15396 0.15999 0.16039 0.16263 0.16577 Eigenvalues --- 0.17590 0.17888 0.18698 0.19901 0.20711 Eigenvalues --- 0.21729 0.22640 0.24334 0.27182 0.28303 Eigenvalues --- 0.30456 0.32515 0.32936 0.33440 0.34180 Eigenvalues --- 0.34371 0.34511 0.34556 0.34622 0.34624 Eigenvalues --- 0.34676 0.34874 0.35107 0.35395 0.36058 Eigenvalues --- 0.36275 0.37542 0.38340 0.47849 0.52303 Eigenvalues --- 0.59534 0.894321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79066364D-05 EMin= 2.50322978D-03 Quartic linear search produced a step of 0.02549. Iteration 1 RMS(Cart)= 0.00594858 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53957 -0.00037 -0.00011 -0.00095 -0.00106 2.53850 R2 2.77515 0.00008 0.00014 0.00043 0.00057 2.77572 R3 2.04286 0.00006 0.00001 0.00016 0.00017 2.04303 R4 2.62833 0.00082 0.00043 0.00266 0.00309 2.63142 R5 2.05430 0.00005 0.00003 0.00002 0.00005 2.05435 R6 2.77092 -0.00029 0.00009 -0.00077 -0.00068 2.77024 R7 2.76082 0.00006 0.00013 -0.00018 -0.00004 2.76078 R8 2.06167 0.00000 -0.00001 0.00012 0.00011 2.06178 R9 2.06207 -0.00002 0.00000 0.00008 0.00008 2.06215 R10 2.07630 0.00010 -0.00002 0.00034 0.00031 2.07661 R11 2.29091 0.00002 -0.00005 -0.00010 -0.00016 2.29075 R12 2.56504 -0.00000 -0.00006 -0.00021 -0.00028 2.56476 R13 2.72956 -0.00010 0.00005 -0.00032 -0.00028 2.72928 R14 2.86003 0.00002 -0.00002 0.00005 0.00003 2.86005 R15 2.06281 0.00002 -0.00001 0.00008 0.00007 2.06288 R16 2.06264 0.00001 -0.00001 0.00001 0.00000 2.06265 R17 2.06443 0.00000 -0.00000 -0.00001 -0.00001 2.06442 R18 2.06281 0.00001 -0.00001 0.00002 0.00001 2.06283 R19 2.06287 -0.00001 -0.00001 -0.00005 -0.00005 2.06282 R20 2.07930 0.00004 -0.00000 0.00031 0.00031 2.07961 R21 2.05923 -0.00002 -0.00001 -0.00022 -0.00023 2.05899 R22 2.06157 0.00002 -0.00000 0.00021 0.00021 2.06178 A1 2.09050 0.00005 0.00009 0.00050 0.00059 2.09108 A2 2.14696 -0.00008 -0.00003 -0.00094 -0.00097 2.14599 A3 2.04500 0.00003 -0.00007 0.00047 0.00040 2.04540 A4 2.23257 -0.00032 0.00015 -0.00287 -0.00274 2.22983 A5 2.05160 0.00104 0.00029 0.00290 0.00316 2.05477 A6 1.98833 0.00005 -0.00020 0.00104 0.00082 1.98915 A7 1.96958 -0.00072 -0.00096 -0.00025 -0.00119 1.96839 A8 2.01924 -0.00066 -0.00077 0.00157 0.00081 2.02005 A9 1.93743 0.00402 0.00149 -0.00274 -0.00125 1.93618 A10 1.91203 -0.00008 -0.00005 -0.00017 -0.00022 1.91181 A11 1.91928 0.00002 0.00004 0.00044 0.00047 1.91976 A12 1.94219 0.00003 -0.00005 0.00001 -0.00003 1.94216 A13 1.89333 0.00002 -0.00000 -0.00008 -0.00009 1.89324 A14 1.90436 0.00001 0.00007 -0.00022 -0.00015 1.90421 A15 1.89187 0.00000 -0.00001 0.00001 0.00001 1.89188 A16 2.20552 0.00003 -0.00003 -0.00008 -0.00011 2.20542 A17 1.93121 0.00002 -0.00003 0.00012 0.00008 1.93129 A18 2.14628 -0.00005 0.00006 -0.00003 0.00003 2.14632 A19 2.02345 0.00004 0.00000 0.00015 0.00015 2.02360 A20 1.87964 0.00002 -0.00000 0.00018 0.00018 1.87982 A21 1.89718 0.00002 -0.00003 0.00045 0.00042 1.89760 A22 1.89710 -0.00001 -0.00002 -0.00010 -0.00013 1.89697 A23 1.95481 -0.00001 0.00002 -0.00003 -0.00001 1.95480 A24 1.95542 -0.00002 0.00002 -0.00037 -0.00035 1.95507 A25 1.87839 0.00000 0.00001 -0.00011 -0.00009 1.87829 A26 1.91454 0.00000 -0.00001 0.00000 -0.00000 1.91454 A27 1.93806 0.00001 -0.00000 0.00007 0.00007 1.93813 A28 1.93850 -0.00002 0.00001 -0.00022 -0.00021 1.93829 A29 1.88968 -0.00000 -0.00000 0.00005 0.00005 1.88973 A30 1.88972 0.00001 -0.00000 0.00008 0.00007 1.88979 A31 1.89198 0.00001 0.00000 0.00003 0.00003 1.89201 A32 1.97097 -0.00002 0.00013 -0.00015 -0.00002 1.97096 A33 1.91387 0.00007 -0.00003 0.00085 0.00082 1.91469 A34 1.89746 0.00009 -0.00006 0.00074 0.00068 1.89814 A35 1.89851 -0.00004 0.00004 -0.00036 -0.00033 1.89819 A36 1.88615 -0.00006 -0.00008 -0.00101 -0.00109 1.88506 A37 1.89539 -0.00004 0.00000 -0.00010 -0.00009 1.89529 D1 3.10171 0.00295 0.00061 0.00207 0.00268 3.10439 D2 0.12722 -0.00303 -0.00096 -0.00641 -0.00738 0.11984 D3 -0.08233 0.00294 0.00040 0.00292 0.00332 -0.07900 D4 -3.05682 -0.00303 -0.00117 -0.00556 -0.00673 -3.06355 D5 0.02964 0.00002 0.00010 0.00310 0.00320 0.03284 D6 -3.09257 -0.00001 0.00015 0.00244 0.00259 -3.08997 D7 -3.07194 0.00003 0.00030 0.00233 0.00263 -3.06932 D8 0.08903 -0.00000 0.00035 0.00167 0.00202 0.09105 D9 -1.88496 -0.01098 0.00000 0.00000 -0.00000 -1.88496 D10 0.37309 -0.00646 0.00050 -0.00274 -0.00222 0.37087 D11 1.09460 -0.00511 0.00158 0.00838 0.00994 1.10455 D12 -2.93054 -0.00058 0.00208 0.00564 0.00773 -2.92281 D13 -2.95140 0.00104 -0.00080 0.00156 0.00076 -2.95064 D14 -0.87207 0.00103 -0.00081 0.00162 0.00081 -0.87126 D15 1.22444 0.00106 -0.00082 0.00194 0.00111 1.22556 D16 1.03246 -0.00103 -0.00024 0.00206 0.00182 1.03428 D17 3.11179 -0.00104 -0.00025 0.00212 0.00187 3.11366 D18 -1.07489 -0.00101 -0.00027 0.00243 0.00217 -1.07272 D19 -1.21387 -0.00117 -0.00045 -0.01389 -0.01433 -1.22820 D20 0.90637 -0.00118 -0.00034 -0.01384 -0.01418 0.89220 D21 2.97621 -0.00113 -0.00039 -0.01303 -0.01341 2.96280 D22 1.05970 0.00103 -0.00107 -0.01542 -0.01650 1.04320 D23 -3.10324 0.00102 -0.00096 -0.01538 -0.01635 -3.11959 D24 -1.03340 0.00107 -0.00101 -0.01457 -0.01559 -1.04899 D25 3.11689 0.00002 -0.00008 0.00013 0.00006 3.11695 D26 -0.00610 -0.00001 -0.00003 -0.00050 -0.00052 -0.00662 D27 3.13663 -0.00001 0.00003 0.00004 0.00007 3.13669 D28 -1.02520 -0.00000 0.00003 0.00038 0.00041 -1.02480 D29 1.01459 0.00001 0.00002 0.00044 0.00046 1.01504 D30 -3.14145 0.00001 -0.00000 0.00012 0.00012 -3.14133 D31 -1.05340 0.00001 -0.00001 0.00022 0.00022 -1.05319 D32 1.05336 0.00001 0.00000 0.00016 0.00016 1.05352 D33 1.05667 -0.00002 0.00003 -0.00054 -0.00051 1.05616 D34 -3.13847 -0.00001 0.00002 -0.00043 -0.00041 -3.13888 D35 -1.03171 -0.00002 0.00003 -0.00050 -0.00047 -1.03217 D36 -1.05612 0.00000 -0.00002 -0.00012 -0.00013 -1.05625 D37 1.03193 0.00001 -0.00002 -0.00001 -0.00003 1.03189 D38 3.13869 0.00001 -0.00001 -0.00007 -0.00009 3.13860 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.026819 0.001800 NO RMS Displacement 0.005953 0.001200 NO Predicted change in Energy=-8.135146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180062 -0.051868 -0.007956 2 6 0 1.093582 0.615349 0.716477 3 7 0 1.664724 0.234644 1.928042 4 6 0 1.181726 1.032715 3.058883 5 1 0 1.795185 0.828849 3.937799 6 1 0 1.256288 2.095803 2.824162 7 1 0 0.132787 0.801538 3.290958 8 6 0 -0.341166 0.538069 -1.248040 9 8 0 -0.006382 1.595597 -1.736932 10 8 0 -1.295245 -0.258609 -1.793081 11 6 0 -1.910194 0.230487 -3.004916 12 6 0 -2.929679 -0.795622 -3.450288 13 1 0 -3.416014 -0.457106 -4.368066 14 1 0 -2.455555 -1.758535 -3.649281 15 1 0 -3.698397 -0.940766 -2.688981 16 1 0 -2.368488 1.199593 -2.798873 17 1 0 -1.131738 0.385771 -3.754100 18 1 0 -0.174578 -1.038178 0.257091 19 6 0 1.609254 -1.192623 2.234931 20 1 0 0.591723 -1.542161 2.466265 21 1 0 1.992947 -1.765025 1.390952 22 1 0 2.239132 -1.389357 3.103801 23 1 0 1.334774 1.631434 0.414459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343317 0.000000 3 N 2.456501 1.392490 0.000000 4 C 3.403697 2.380930 1.465949 0.000000 5 H 4.353535 3.303747 2.099816 1.091049 0.000000 6 H 3.713710 2.580804 2.105650 1.091242 1.770811 7 H 3.407839 2.754223 2.127379 1.098897 1.784017 8 C 1.468847 2.433886 3.768707 4.594938 5.616180 9 O 2.395466 2.861821 4.251684 4.972753 6.003009 10 O 2.325068 3.573258 4.780320 5.598612 6.601235 11 C 3.664787 4.797870 6.092137 6.853700 7.892349 12 C 4.698224 5.961493 7.148176 7.913013 8.918917 13 H 5.666263 6.880348 8.119937 8.861058 9.889270 14 H 4.808164 6.106680 7.214984 8.125291 9.073430 15 H 4.797966 6.081259 7.173671 7.794111 8.787787 16 H 3.981265 4.968395 6.288215 6.851654 7.928201 17 H 3.993237 4.999081 6.334806 7.224084 8.241875 18 H 1.081123 2.133873 2.791985 3.738742 4.573113 19 C 2.893865 2.416688 1.460941 2.411183 2.649656 20 H 2.917569 2.822848 2.144307 2.707265 3.038984 21 H 2.859790 2.632480 2.096394 3.356698 3.640566 22 H 3.963795 3.321211 2.085601 2.643209 2.411033 23 H 2.084538 1.087114 2.085862 2.715670 3.642807 6 7 8 9 10 6 H 0.000000 7 H 1.776309 0.000000 8 C 4.643406 4.571275 0.000000 9 O 4.759003 5.092109 1.212214 0.000000 10 O 5.776894 5.386152 1.357215 2.258850 0.000000 11 C 6.890875 6.643636 2.375515 2.663796 1.444273 12 C 8.077832 7.574564 3.650894 4.147190 2.388743 13 H 8.948513 8.534566 4.492174 4.770959 3.341798 14 H 8.398759 7.837117 3.938399 4.572278 2.653597 15 H 8.010268 7.312542 3.941354 4.579358 2.653887 16 H 6.749867 6.595518 2.636803 2.619939 2.071189 17 H 7.204193 7.169709 2.632211 2.607503 2.070642 18 H 4.296401 3.561372 2.185801 3.307747 2.463093 19 C 3.359393 2.696632 4.350922 5.114699 5.053056 20 H 3.715443 2.526592 4.358177 5.279216 4.832203 21 H 4.183628 3.695600 4.209109 5.007469 4.818667 22 H 3.631875 3.044953 5.414002 6.114325 6.144091 23 H 2.455293 3.226104 2.601562 2.535442 3.919502 11 12 13 14 15 11 C 0.000000 12 C 1.513475 0.000000 13 H 2.144401 1.092443 0.000000 14 H 2.160748 1.091600 1.769986 0.000000 15 H 2.160861 1.091597 1.770026 1.770756 0.000000 16 H 1.091628 2.172593 2.510842 3.079171 2.522276 17 H 1.091505 2.172690 2.511038 2.522206 3.079272 18 H 3.906734 4.625373 5.677731 4.580559 4.594142 19 C 6.470530 7.285687 8.330298 7.174042 7.244274 20 H 6.271818 6.925547 7.996711 6.836127 6.733749 21 H 6.208078 6.972057 8.008357 6.722586 7.051004 22 H 7.560240 8.368106 9.416929 8.232891 8.307334 23 H 4.917784 6.245993 7.057232 6.509414 6.448284 16 17 18 19 20 16 H 0.000000 17 H 1.761907 0.000000 18 H 4.377188 4.362733 0.000000 19 C 6.847212 6.772950 2.667913 0.000000 20 H 6.633381 6.736481 2.392001 1.100482 0.000000 21 H 6.735406 6.392271 2.551883 1.089571 1.780279 22 H 7.923028 7.845039 3.748743 1.091047 1.773064 23 H 4.922005 5.001224 3.070787 3.371165 3.851459 21 22 23 21 H 0.000000 22 H 1.770758 0.000000 23 H 3.594810 4.144345 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4831237 0.4953097 0.4588102 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.0313309341 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000546 0.001257 -0.000461 Rot= 1.000000 0.000079 0.000074 0.000024 Ang= 0.01 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 Symmetry not 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) = -479.913177332 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008446810 -0.005398181 -0.005662078 2 6 -0.010577608 0.010968936 0.008355224 3 7 -0.004512304 -0.011419275 -0.001416785 4 6 0.006751769 0.005892178 -0.001354950 5 1 -0.000004085 -0.000003504 0.000008644 6 1 0.000011771 -0.000042813 0.000010368 7 1 -0.000020228 0.000001220 0.000039132 8 6 0.000057754 -0.000075647 0.000079392 9 8 0.000007261 0.000076770 -0.000024697 10 8 -0.000072198 0.000007585 -0.000050169 11 6 0.000052364 -0.000037368 0.000026164 12 6 -0.000016894 -0.000002563 -0.000002439 13 1 0.000000731 -0.000001547 0.000002416 14 1 0.000001386 0.000001917 0.000001653 15 1 -0.000011062 -0.000007967 0.000003067 16 1 0.000002782 -0.000008096 0.000005387 17 1 0.000003199 0.000015955 -0.000015227 18 1 -0.000057113 0.000039605 0.000036617 19 6 -0.000042394 -0.000027420 -0.000002883 20 1 -0.000006491 0.000016911 -0.000057896 21 1 0.000026299 -0.000012787 -0.000006555 22 1 0.000019282 0.000047732 -0.000004232 23 1 -0.000061035 -0.000031641 0.000029849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011419275 RMS 0.003115019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010833583 RMS 0.001602541 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 22 out of 31 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 1 2 3 DE= -7.48D-06 DEPred=-8.14D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 5.0010D+00 1.2485D-01 Trust test= 9.20D-01 RLast= 4.16D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00388 0.00453 0.00573 0.00768 Eigenvalues --- 0.01495 0.01762 0.02166 0.02399 0.02738 Eigenvalues --- 0.05354 0.05497 0.05676 0.05819 0.06805 Eigenvalues --- 0.07267 0.07409 0.07534 0.07689 0.10938 Eigenvalues --- 0.11733 0.12830 0.13627 0.13838 0.14696 Eigenvalues --- 0.15390 0.16000 0.16047 0.16263 0.16638 Eigenvalues --- 0.17612 0.17758 0.18622 0.19923 0.20680 Eigenvalues --- 0.21752 0.22560 0.23521 0.27176 0.28305 Eigenvalues --- 0.30468 0.32529 0.32927 0.33439 0.34179 Eigenvalues --- 0.34379 0.34515 0.34556 0.34617 0.34623 Eigenvalues --- 0.34677 0.34886 0.35115 0.35449 0.36040 Eigenvalues --- 0.36266 0.37644 0.38323 0.47872 0.52058 Eigenvalues --- 0.59584 0.894321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42420610D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80104 0.19896 Iteration 1 RMS(Cart)= 0.00170842 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53850 -0.00003 0.00021 -0.00020 0.00001 2.53851 R2 2.77572 -0.00004 -0.00011 -0.00003 -0.00015 2.77557 R3 2.04303 -0.00001 -0.00003 -0.00001 -0.00004 2.04298 R4 2.63142 0.00001 -0.00062 0.00059 -0.00003 2.63140 R5 2.05435 -0.00005 -0.00001 -0.00013 -0.00014 2.05421 R6 2.77024 -0.00004 0.00014 -0.00042 -0.00029 2.76996 R7 2.76078 -0.00004 0.00001 -0.00002 -0.00002 2.76076 R8 2.06178 0.00001 -0.00002 0.00003 0.00001 2.06179 R9 2.06215 -0.00004 -0.00002 -0.00006 -0.00008 2.06207 R10 2.07661 0.00003 -0.00006 0.00016 0.00009 2.07671 R11 2.29075 0.00008 0.00003 0.00004 0.00007 2.29083 R12 2.56476 0.00006 0.00005 0.00010 0.00015 2.56492 R13 2.72928 -0.00004 0.00005 -0.00020 -0.00014 2.72914 R14 2.86005 0.00002 -0.00001 0.00007 0.00007 2.86012 R15 2.06288 -0.00001 -0.00001 0.00000 -0.00001 2.06287 R16 2.06265 0.00002 -0.00000 0.00004 0.00004 2.06269 R17 2.06442 -0.00000 0.00000 -0.00001 -0.00001 2.06441 R18 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R19 2.06282 0.00001 0.00001 0.00002 0.00003 2.06285 R20 2.07961 -0.00001 -0.00006 0.00004 -0.00003 2.07958 R21 2.05899 0.00002 0.00005 0.00002 0.00007 2.05906 R22 2.06178 -0.00000 -0.00004 -0.00001 -0.00006 2.06172 A1 2.09108 0.00000 -0.00012 0.00013 0.00001 2.09109 A2 2.14599 0.00000 0.00019 -0.00017 0.00003 2.14602 A3 2.04540 -0.00001 -0.00008 0.00008 -0.00000 2.04539 A4 2.22983 0.00012 0.00055 -0.00097 -0.00042 2.22941 A5 2.05477 0.00070 -0.00063 0.00078 0.00016 2.05492 A6 1.98915 -0.00014 -0.00016 0.00038 0.00022 1.98937 A7 1.96839 -0.00065 0.00024 0.00048 0.00072 1.96911 A8 2.02005 -0.00086 -0.00016 -0.00015 -0.00031 2.01974 A9 1.93618 0.00417 0.00025 0.00008 0.00032 1.93650 A10 1.91181 -0.00001 0.00004 -0.00008 -0.00003 1.91178 A11 1.91976 -0.00001 -0.00009 0.00004 -0.00006 1.91970 A12 1.94216 0.00005 0.00001 0.00038 0.00038 1.94254 A13 1.89324 -0.00000 0.00002 -0.00011 -0.00009 1.89315 A14 1.90421 -0.00003 0.00003 -0.00023 -0.00020 1.90401 A15 1.89188 -0.00000 -0.00000 -0.00001 -0.00001 1.89187 A16 2.20542 0.00000 0.00002 -0.00000 0.00002 2.20543 A17 1.93129 -0.00000 -0.00002 -0.00000 -0.00002 1.93128 A18 2.14632 -0.00000 -0.00001 0.00001 0.00000 2.14632 A19 2.02360 0.00002 -0.00003 0.00011 0.00008 2.02368 A20 1.87982 0.00000 -0.00004 0.00005 0.00001 1.87983 A21 1.89760 -0.00001 -0.00008 -0.00002 -0.00011 1.89749 A22 1.89697 0.00001 0.00003 0.00015 0.00017 1.89714 A23 1.95480 -0.00000 0.00000 -0.00010 -0.00010 1.95470 A24 1.95507 0.00001 0.00007 0.00002 0.00009 1.95515 A25 1.87829 -0.00000 0.00002 -0.00008 -0.00006 1.87823 A26 1.91454 -0.00000 0.00000 -0.00002 -0.00001 1.91452 A27 1.93813 -0.00001 -0.00001 -0.00002 -0.00004 1.93809 A28 1.93829 0.00001 0.00004 0.00004 0.00009 1.93838 A29 1.88973 0.00000 -0.00001 0.00000 -0.00000 1.88972 A30 1.88979 -0.00000 -0.00001 0.00000 -0.00001 1.88978 A31 1.89201 -0.00000 -0.00001 -0.00001 -0.00002 1.89199 A32 1.97096 -0.00002 0.00000 -0.00002 -0.00002 1.97094 A33 1.91469 0.00001 -0.00016 0.00011 -0.00006 1.91463 A34 1.89814 -0.00006 -0.00013 -0.00021 -0.00035 1.89779 A35 1.89819 0.00000 0.00007 -0.00015 -0.00008 1.89811 A36 1.88506 0.00006 0.00022 0.00018 0.00040 1.88546 A37 1.89529 0.00001 0.00002 0.00010 0.00012 1.89541 D1 3.10439 0.00287 -0.00053 0.00139 0.00085 3.10524 D2 0.11984 -0.00281 0.00147 -0.00027 0.00120 0.12104 D3 -0.07900 0.00289 -0.00066 0.00248 0.00181 -0.07719 D4 -3.06355 -0.00279 0.00134 0.00082 0.00216 -3.06139 D5 0.03284 -0.00000 -0.00064 0.00001 -0.00062 0.03222 D6 -3.08997 -0.00000 -0.00052 -0.00016 -0.00067 -3.09065 D7 -3.06932 -0.00002 -0.00052 -0.00101 -0.00153 -3.07085 D8 0.09105 -0.00002 -0.00040 -0.00118 -0.00158 0.08947 D9 -1.88496 -0.01083 0.00000 0.00000 0.00000 -1.88496 D10 0.37087 -0.00622 0.00044 0.00042 0.00087 0.37174 D11 1.10455 -0.00527 -0.00198 0.00164 -0.00033 1.10421 D12 -2.92281 -0.00065 -0.00154 0.00207 0.00053 -2.92228 D13 -2.95064 0.00099 -0.00015 0.00048 0.00033 -2.95031 D14 -0.87126 0.00098 -0.00016 0.00032 0.00016 -0.87110 D15 1.22556 0.00100 -0.00022 0.00058 0.00036 1.22591 D16 1.03428 -0.00099 -0.00036 0.00020 -0.00016 1.03412 D17 3.11366 -0.00100 -0.00037 0.00005 -0.00033 3.11333 D18 -1.07272 -0.00098 -0.00043 0.00030 -0.00013 -1.07284 D19 -1.22820 -0.00110 0.00285 0.00021 0.00307 -1.22514 D20 0.89220 -0.00110 0.00282 0.00009 0.00291 0.89511 D21 2.96280 -0.00112 0.00267 0.00014 0.00281 2.96561 D22 1.04320 0.00116 0.00328 0.00084 0.00412 1.04731 D23 -3.11959 0.00115 0.00325 0.00071 0.00396 -3.11563 D24 -1.04899 0.00114 0.00310 0.00076 0.00386 -1.04513 D25 3.11695 0.00001 -0.00001 0.00062 0.00060 3.11755 D26 -0.00662 0.00001 0.00010 0.00045 0.00056 -0.00606 D27 3.13669 0.00001 -0.00001 -0.00022 -0.00023 3.13646 D28 -1.02480 -0.00000 -0.00008 -0.00033 -0.00041 -1.02520 D29 1.01504 -0.00001 -0.00009 -0.00035 -0.00044 1.01460 D30 -3.14133 -0.00001 -0.00002 -0.00017 -0.00019 -3.14153 D31 -1.05319 -0.00001 -0.00004 -0.00019 -0.00023 -1.05342 D32 1.05352 -0.00001 -0.00003 -0.00019 -0.00022 1.05330 D33 1.05616 0.00000 0.00010 -0.00011 -0.00001 1.05615 D34 -3.13888 0.00000 0.00008 -0.00013 -0.00005 -3.13893 D35 -1.03217 0.00000 0.00009 -0.00013 -0.00004 -1.03221 D36 -1.05625 0.00001 0.00003 0.00005 0.00008 -1.05618 D37 1.03189 0.00001 0.00001 0.00003 0.00004 1.03193 D38 3.13860 0.00001 0.00002 0.00003 0.00005 3.13865 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008512 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-5.696865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179021 -0.050863 -0.007287 2 6 0 1.093137 0.616089 0.716647 3 7 0 1.664342 0.234842 1.927995 4 6 0 1.182775 1.032388 3.059620 5 1 0 1.796952 0.827698 3.937851 6 1 0 1.257796 2.095529 2.825474 7 1 0 0.133907 0.801806 3.292843 8 6 0 -0.341704 0.538583 -1.247723 9 8 0 -0.006460 1.595782 -1.737111 10 8 0 -1.295936 -0.258147 -1.792619 11 6 0 -1.909947 0.230027 -3.005213 12 6 0 -2.929470 -0.796199 -3.450344 13 1 0 -3.415251 -0.458242 -4.368616 14 1 0 -2.455433 -1.759344 -3.648404 15 1 0 -3.698645 -0.940680 -2.689349 16 1 0 -2.368207 1.199353 -2.800162 17 1 0 -1.131061 0.384690 -3.754109 18 1 0 -0.177114 -1.036295 0.258929 19 6 0 1.608861 -1.192660 2.233750 20 1 0 0.590864 -1.542981 2.461761 21 1 0 1.995348 -1.764219 1.390425 22 1 0 2.236509 -1.389249 3.104226 23 1 0 1.334461 1.632092 0.414722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 N 2.456242 1.392476 0.000000 4 C 3.403950 2.381358 1.465797 0.000000 5 H 4.353583 3.303981 2.099663 1.091055 0.000000 6 H 3.714202 2.581280 2.105447 1.091202 1.770725 7 H 3.408803 2.755249 2.127554 1.098947 1.783935 8 C 1.468769 2.433829 3.768510 4.595768 5.616726 9 O 2.395440 2.861789 4.251675 4.973964 6.003952 10 O 2.325054 3.573286 4.780089 5.599439 6.601765 11 C 3.664730 4.797895 6.091971 6.854992 7.893317 12 C 4.698179 5.961521 7.147915 7.914160 8.919727 13 H 5.666211 6.880382 8.119726 8.862422 9.890304 14 H 4.808013 6.106447 7.214260 8.125756 9.073413 15 H 4.798075 6.081571 7.173796 7.795634 8.789114 16 H 3.981402 4.968807 6.288656 6.853787 7.930164 17 H 3.993081 4.998826 6.334275 7.224975 8.242316 18 H 1.081101 2.133874 2.791511 3.737997 4.572295 19 C 2.893162 2.416432 1.460933 2.411317 2.649752 20 H 2.914143 2.821220 2.144274 2.709302 3.041975 21 H 2.861509 2.633216 2.096375 3.356709 3.639612 22 H 3.963086 3.321027 2.085322 2.641339 2.408941 23 H 2.084579 1.087041 2.085935 2.716274 3.643266 6 7 8 9 10 6 H 0.000000 7 H 1.776311 0.000000 8 C 4.644719 4.572989 0.000000 9 O 4.760806 5.094166 1.212253 0.000000 10 O 5.778246 5.387938 1.357295 2.258956 0.000000 11 C 6.892867 6.646035 2.375577 2.663951 1.444198 12 C 8.079677 7.576837 3.650988 4.147376 2.388720 13 H 8.950646 8.537107 4.492252 4.771132 3.341751 14 H 8.399953 7.838691 3.938475 4.572459 2.653670 15 H 8.012375 7.315144 3.941517 4.579588 2.653862 16 H 6.752689 6.598736 2.636930 2.620131 2.071042 17 H 7.205868 7.171727 2.632250 2.607634 2.070717 18 H 4.295864 3.560897 2.185711 3.307737 2.462950 19 C 3.359401 2.697232 4.350007 5.113942 5.052010 20 H 3.716967 2.529334 4.354637 5.276282 4.828101 21 H 4.183420 3.697112 4.210052 5.007826 4.820018 22 H 3.630326 3.042570 5.413242 6.113907 6.143017 23 H 2.456090 3.227117 2.601733 2.535699 3.919738 11 12 13 14 15 11 C 0.000000 12 C 1.513509 0.000000 13 H 2.144417 1.092439 0.000000 14 H 2.160751 1.091598 1.769978 0.000000 15 H 2.160964 1.091613 1.770027 1.770756 0.000000 16 H 1.091624 2.172552 2.510772 3.079125 2.522317 17 H 1.091526 2.172797 2.511111 2.522303 3.079417 18 H 3.906520 4.625128 5.677486 4.580478 4.593763 19 C 6.469372 7.284404 8.329004 7.172123 7.243619 20 H 6.267808 6.921229 7.992476 6.830875 6.730274 21 H 6.208863 6.973087 8.009165 6.723040 7.052966 22 H 7.559127 8.366686 9.415548 8.230997 8.306189 23 H 4.918122 6.246314 7.057591 6.509541 6.448765 16 17 18 19 20 16 H 0.000000 17 H 1.761881 0.000000 18 H 4.376876 4.362761 0.000000 19 C 6.846828 6.771238 2.667222 0.000000 20 H 6.630560 6.731863 2.387256 1.100468 0.000000 21 H 6.736794 6.392064 2.555338 1.089609 1.780247 22 H 7.922504 7.843734 3.747782 1.091018 1.773286 23 H 4.922651 5.001396 3.070736 3.370961 3.850246 21 22 23 21 H 0.000000 22 H 1.770840 0.000000 23 H 3.594954 4.144349 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4834320 0.4953179 0.4587971 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.0332928674 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000263 0.000236 0.000069 Rot= 1.000000 -0.000018 -0.000011 -0.000032 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) = -479.913177928 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008415944 -0.005357460 -0.005649444 2 6 -0.010627373 0.010955603 0.008432171 3 7 -0.004474237 -0.011473091 -0.001480413 4 6 0.006709227 0.005898249 -0.001312795 5 1 -0.000001516 -0.000000195 0.000005406 6 1 0.000001923 -0.000011607 0.000002927 7 1 -0.000002928 -0.000003682 0.000006398 8 6 0.000005824 -0.000026020 0.000026671 9 8 -0.000005421 0.000010981 -0.000013465 10 8 -0.000006884 0.000009300 -0.000024049 11 6 0.000005813 -0.000006902 0.000026543 12 6 -0.000002706 -0.000001264 -0.000005745 13 1 -0.000000141 -0.000001629 -0.000000271 14 1 0.000000205 -0.000001826 0.000000629 15 1 0.000001786 0.000001029 0.000000589 16 1 -0.000001779 0.000002298 -0.000004711 17 1 0.000000173 -0.000000506 -0.000002616 18 1 -0.000002330 0.000003510 -0.000001125 19 6 -0.000033772 0.000001011 -0.000003301 20 1 0.000011170 0.000006354 -0.000000486 21 1 0.000008915 -0.000003821 0.000002788 22 1 0.000009676 0.000002535 0.000001911 23 1 -0.000011571 -0.000002866 -0.000007609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473091 RMS 0.003118176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010844716 RMS 0.001603997 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 22 out of 31 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 1 2 3 4 DE= -5.96D-07 DEPred=-5.70D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.68D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00389 0.00459 0.00574 0.00759 Eigenvalues --- 0.01478 0.01786 0.02155 0.02415 0.02733 Eigenvalues --- 0.05343 0.05522 0.05677 0.05820 0.06820 Eigenvalues --- 0.07266 0.07383 0.07527 0.07688 0.10939 Eigenvalues --- 0.11708 0.12789 0.13628 0.13827 0.14719 Eigenvalues --- 0.15373 0.16001 0.16057 0.16262 0.16632 Eigenvalues --- 0.17235 0.17778 0.18589 0.19931 0.20700 Eigenvalues --- 0.21736 0.22542 0.23344 0.27048 0.28305 Eigenvalues --- 0.30480 0.32525 0.32926 0.33366 0.34140 Eigenvalues --- 0.34365 0.34517 0.34551 0.34597 0.34627 Eigenvalues --- 0.34677 0.34868 0.35120 0.35384 0.36033 Eigenvalues --- 0.36295 0.37662 0.38211 0.47934 0.51882 Eigenvalues --- 0.59630 0.892121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.65343540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04519 -0.03889 -0.00630 Iteration 1 RMS(Cart)= 0.00029199 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53851 -0.00002 -0.00001 -0.00002 -0.00002 2.53849 R2 2.77557 -0.00001 -0.00000 -0.00002 -0.00003 2.77554 R3 2.04298 -0.00000 -0.00000 -0.00001 -0.00001 2.04298 R4 2.63140 0.00003 0.00002 0.00002 0.00004 2.63144 R5 2.05421 -0.00000 -0.00001 -0.00001 -0.00001 2.05420 R6 2.76996 -0.00001 -0.00002 -0.00003 -0.00005 2.76991 R7 2.76076 -0.00000 -0.00000 0.00000 0.00000 2.76076 R8 2.06179 0.00000 0.00000 0.00001 0.00001 2.06181 R9 2.06207 -0.00001 -0.00000 -0.00003 -0.00003 2.06204 R10 2.07671 0.00001 0.00001 0.00001 0.00002 2.07673 R11 2.29083 0.00001 0.00000 0.00001 0.00002 2.29084 R12 2.56492 0.00000 0.00001 0.00002 0.00002 2.56494 R13 2.72914 -0.00001 -0.00001 -0.00005 -0.00006 2.72908 R14 2.86012 0.00000 0.00000 0.00001 0.00001 2.86013 R15 2.06287 0.00000 0.00000 0.00001 0.00001 2.06288 R16 2.06269 0.00000 0.00000 0.00001 0.00001 2.06269 R17 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R18 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R19 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 R20 2.07958 -0.00001 0.00000 -0.00004 -0.00004 2.07955 R21 2.05906 0.00000 0.00000 0.00000 0.00001 2.05907 R22 2.06172 0.00001 -0.00000 0.00002 0.00002 2.06174 A1 2.09109 0.00001 0.00000 0.00004 0.00004 2.09113 A2 2.14602 -0.00000 -0.00000 0.00000 -0.00000 2.14602 A3 2.04539 -0.00001 0.00000 -0.00004 -0.00004 2.04535 A4 2.22941 0.00020 -0.00004 0.00000 -0.00003 2.22937 A5 2.05492 0.00067 0.00003 -0.00009 -0.00006 2.05486 A6 1.98937 -0.00018 0.00001 0.00007 0.00009 1.98945 A7 1.96911 -0.00072 0.00002 0.00014 0.00016 1.96927 A8 2.01974 -0.00077 -0.00001 0.00001 0.00000 2.01974 A9 1.93650 0.00413 0.00001 -0.00006 -0.00005 1.93644 A10 1.91178 0.00000 -0.00000 0.00003 0.00002 1.91180 A11 1.91970 -0.00000 0.00000 0.00002 0.00002 1.91972 A12 1.94254 0.00000 0.00002 0.00000 0.00002 1.94256 A13 1.89315 -0.00000 -0.00000 -0.00001 -0.00002 1.89314 A14 1.90401 -0.00001 -0.00001 -0.00006 -0.00007 1.90394 A15 1.89187 0.00000 -0.00000 0.00003 0.00003 1.89189 A16 2.20543 0.00001 0.00000 0.00003 0.00003 2.20546 A17 1.93128 0.00001 -0.00000 0.00005 0.00005 1.93132 A18 2.14632 -0.00002 0.00000 -0.00007 -0.00007 2.14624 A19 2.02368 -0.00000 0.00000 -0.00001 -0.00000 2.02367 A20 1.87983 0.00000 0.00000 0.00002 0.00002 1.87985 A21 1.89749 0.00000 -0.00000 0.00007 0.00006 1.89756 A22 1.89714 -0.00000 0.00001 -0.00001 -0.00001 1.89714 A23 1.95470 -0.00000 -0.00000 -0.00000 -0.00001 1.95469 A24 1.95515 -0.00000 0.00000 -0.00004 -0.00004 1.95512 A25 1.87823 -0.00000 -0.00000 -0.00002 -0.00003 1.87820 A26 1.91452 0.00000 -0.00000 0.00001 0.00001 1.91453 A27 1.93809 0.00000 -0.00000 0.00001 0.00001 1.93810 A28 1.93838 -0.00000 0.00000 -0.00003 -0.00002 1.93835 A29 1.88972 -0.00000 0.00000 0.00000 0.00000 1.88973 A30 1.88978 0.00000 -0.00000 0.00001 0.00001 1.88979 A31 1.89199 0.00000 -0.00000 0.00000 0.00000 1.89199 A32 1.97094 0.00000 -0.00000 0.00001 0.00001 1.97094 A33 1.91463 0.00001 0.00000 0.00004 0.00005 1.91468 A34 1.89779 -0.00001 -0.00001 -0.00008 -0.00009 1.89770 A35 1.89811 0.00000 -0.00001 0.00006 0.00006 1.89816 A36 1.88546 0.00000 0.00001 0.00003 0.00004 1.88550 A37 1.89541 -0.00000 0.00000 -0.00007 -0.00006 1.89535 D1 3.10524 0.00285 0.00006 0.00003 0.00008 3.10533 D2 0.12104 -0.00285 0.00001 0.00013 0.00014 0.12118 D3 -0.07719 0.00285 0.00010 -0.00009 0.00001 -0.07718 D4 -3.06139 -0.00285 0.00006 0.00001 0.00007 -3.06133 D5 0.03222 -0.00000 -0.00001 -0.00029 -0.00030 0.03192 D6 -3.09065 -0.00000 -0.00001 -0.00030 -0.00031 -3.09096 D7 -3.07085 -0.00000 -0.00005 -0.00017 -0.00023 -3.07108 D8 0.08947 -0.00000 -0.00006 -0.00018 -0.00024 0.08923 D9 -1.88496 -0.01084 0.00000 0.00000 -0.00000 -1.88496 D10 0.37174 -0.00626 0.00003 0.00005 0.00008 0.37182 D11 1.10421 -0.00526 0.00005 -0.00012 -0.00007 1.10415 D12 -2.92228 -0.00067 0.00007 -0.00006 0.00001 -2.92226 D13 -2.95031 0.00101 0.00002 0.00009 0.00011 -2.95020 D14 -0.87110 0.00101 0.00001 0.00010 0.00011 -0.87098 D15 1.22591 0.00101 0.00002 0.00015 0.00017 1.22608 D16 1.03412 -0.00101 0.00000 0.00001 0.00001 1.03413 D17 3.11333 -0.00101 -0.00000 0.00002 0.00001 3.11334 D18 -1.07284 -0.00101 0.00001 0.00006 0.00007 -1.07277 D19 -1.22514 -0.00111 0.00005 -0.00019 -0.00014 -1.22528 D20 0.89511 -0.00110 0.00004 -0.00007 -0.00003 0.89508 D21 2.96561 -0.00111 0.00004 -0.00018 -0.00013 2.96548 D22 1.04731 0.00110 0.00008 -0.00004 0.00004 1.04735 D23 -3.11563 0.00111 0.00008 0.00008 0.00015 -3.11548 D24 -1.04513 0.00110 0.00008 -0.00003 0.00005 -1.04508 D25 3.11755 0.00000 0.00003 0.00006 0.00009 3.11764 D26 -0.00606 0.00000 0.00002 0.00005 0.00007 -0.00599 D27 3.13646 -0.00000 -0.00001 -0.00004 -0.00005 3.13641 D28 -1.02520 0.00000 -0.00002 0.00001 -0.00001 -1.02521 D29 1.01460 0.00000 -0.00002 0.00001 -0.00001 1.01459 D30 -3.14153 0.00000 -0.00001 0.00009 0.00008 -3.14145 D31 -1.05342 0.00000 -0.00001 0.00010 0.00009 -1.05333 D32 1.05330 0.00000 -0.00001 0.00009 0.00008 1.05338 D33 1.05615 -0.00000 -0.00000 -0.00001 -0.00001 1.05614 D34 -3.13893 -0.00000 -0.00000 0.00001 0.00000 -3.13893 D35 -1.03221 -0.00000 -0.00000 -0.00000 -0.00001 -1.03222 D36 -1.05618 0.00000 0.00000 0.00006 0.00006 -1.05612 D37 1.03193 0.00000 0.00000 0.00007 0.00007 1.03200 D38 3.13865 0.00000 0.00000 0.00006 0.00006 3.13871 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.792225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4688 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3925 -DE/DX = 0.0 ! ! R5 R(2,23) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4658 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4609 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2123 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3573 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4442 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5135 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0916 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0916 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1005 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0896 -DE/DX = 0.0 ! ! R22 R(19,22) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.8107 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.9577 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.1925 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7357 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 117.7384 -DE/DX = 0.0007 ! ! A6 A(3,2,23) 113.9822 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 112.8214 -DE/DX = -0.0007 ! ! A8 A(2,3,19) 115.7224 -DE/DX = -0.0008 ! ! A9 A(4,3,19) 110.9531 -DE/DX = 0.0041 ! ! A10 A(3,4,5) 109.5367 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.9907 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.2993 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.4696 -DE/DX = 0.0 ! ! A14 A(5,4,7) 109.0915 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3959 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.3621 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.6539 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.9749 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9482 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7062 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.7184 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.6984 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9962 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0221 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6147 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.694 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0446 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0608 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2732 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2765 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4029 -DE/DX = 0.0 ! ! A32 A(3,19,20) 112.9263 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.7002 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.7355 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.7535 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.0291 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.599 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.9173 -DE/DX = 0.0029 ! ! D2 D(8,1,2,23) 6.9349 -DE/DX = -0.0029 ! ! D3 D(18,1,2,3) -4.4225 -DE/DX = 0.0029 ! ! D4 D(18,1,2,23) -175.4049 -DE/DX = -0.0029 ! ! D5 D(2,1,8,9) 1.8461 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -177.081 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -175.9468 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 5.1262 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -108.0001 -DE/DX = -0.0108 ! ! D10 D(1,2,3,19) 21.2991 -DE/DX = -0.0063 ! ! D11 D(23,2,3,4) 63.2667 -DE/DX = -0.0053 ! ! D12 D(23,2,3,19) -167.4342 -DE/DX = -0.0007 ! ! D13 D(2,3,4,5) -169.0403 -DE/DX = 0.001 ! ! D14 D(2,3,4,6) -49.9102 -DE/DX = 0.001 ! ! D15 D(2,3,4,7) 70.2396 -DE/DX = 0.001 ! ! D16 D(19,3,4,5) 59.2506 -DE/DX = -0.001 ! ! D17 D(19,3,4,6) 178.3807 -DE/DX = -0.001 ! ! D18 D(19,3,4,7) -61.4695 -DE/DX = -0.001 ! ! D19 D(2,3,19,20) -70.1951 -DE/DX = -0.0011 ! ! D20 D(2,3,19,21) 51.2859 -DE/DX = -0.0011 ! ! D21 D(2,3,19,22) 169.917 -DE/DX = -0.0011 ! ! D22 D(4,3,19,20) 60.0066 -DE/DX = 0.0011 ! ! D23 D(4,3,19,21) -178.5125 -DE/DX = 0.0011 ! ! D24 D(4,3,19,22) -59.8813 -DE/DX = 0.0011 ! ! D25 D(1,8,10,11) 178.6226 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.3475 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.706 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.7398 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.1322 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9962 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3564 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3497 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.5128 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8474 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1413 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.5144 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.1254 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04569374 RMS(Int)= 0.01547560 Iteration 2 RMS(Cart)= 0.00269347 RMS(Int)= 0.01544193 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.01544192 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.01544192 Iteration 1 RMS(Cart)= 0.02536360 RMS(Int)= 0.00811640 Iteration 2 RMS(Cart)= 0.01338790 RMS(Int)= 0.00906570 Iteration 3 RMS(Cart)= 0.00703305 RMS(Int)= 0.01019377 Iteration 4 RMS(Cart)= 0.00368536 RMS(Int)= 0.01090457 Iteration 5 RMS(Cart)= 0.00192860 RMS(Int)= 0.01130252 Iteration 6 RMS(Cart)= 0.00100856 RMS(Int)= 0.01151690 Iteration 7 RMS(Cart)= 0.00052724 RMS(Int)= 0.01163058 Iteration 8 RMS(Cart)= 0.00027557 RMS(Int)= 0.01169042 Iteration 9 RMS(Cart)= 0.00014401 RMS(Int)= 0.01172180 Iteration 10 RMS(Cart)= 0.00007526 RMS(Int)= 0.01173824 Iteration 11 RMS(Cart)= 0.00003933 RMS(Int)= 0.01174683 Iteration 12 RMS(Cart)= 0.00002055 RMS(Int)= 0.01175133 Iteration 13 RMS(Cart)= 0.00001074 RMS(Int)= 0.01175368 Iteration 14 RMS(Cart)= 0.00000561 RMS(Int)= 0.01175490 Iteration 15 RMS(Cart)= 0.00000293 RMS(Int)= 0.01175554 Iteration 16 RMS(Cart)= 0.00000153 RMS(Int)= 0.01175588 Iteration 17 RMS(Cart)= 0.00000080 RMS(Int)= 0.01175606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220683 -0.044282 -0.023786 2 6 0 1.176049 0.603117 0.663905 3 7 0 1.701916 0.261749 1.907441 4 6 0 1.073606 0.972667 3.025850 5 1 0 1.643390 0.792614 3.938906 6 1 0 1.066738 2.046315 2.829285 7 1 0 0.036273 0.640939 3.177776 8 6 0 -0.292224 0.527447 -1.275719 9 8 0 0.083213 1.551470 -1.805223 10 8 0 -1.290520 -0.241976 -1.779749 11 6 0 -1.900670 0.233844 -2.999155 12 6 0 -2.973076 -0.758437 -3.394886 13 1 0 -3.457308 -0.428847 -4.317013 14 1 0 -2.546751 -1.748621 -3.567192 15 1 0 -3.736065 -0.842001 -2.618469 16 1 0 -2.310857 1.229698 -2.820295 17 1 0 -1.127360 0.327560 -3.764003 18 1 0 -0.176087 -1.002932 0.280616 19 6 0 1.680686 -1.156541 2.257600 20 1 0 0.663807 -1.539561 2.432468 21 1 0 2.142287 -1.738966 1.460328 22 1 0 2.257963 -1.300222 3.172521 23 1 0 1.409052 1.614965 0.342102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343417 0.000000 3 N 2.453028 1.392641 0.000000 4 C 3.325950 2.392874 1.466634 0.000000 5 H 4.292716 3.313600 2.100497 1.091212 0.000000 6 H 3.636814 2.604543 2.106638 1.091515 1.770749 7 H 3.279258 2.760447 2.128826 1.099629 1.784698 8 C 1.468770 2.433864 3.765594 4.535108 5.568593 9 O 2.395588 2.861863 4.250583 4.965396 6.000419 10 O 2.325129 3.573457 4.775331 5.491651 6.510086 11 C 3.664739 4.797975 6.087207 6.759649 7.810842 12 C 4.698343 5.961782 7.142199 7.784484 8.803522 13 H 5.666331 6.880589 8.114084 8.741342 9.781068 14 H 4.808242 6.106725 7.215565 7.998787 8.964188 15 H 4.798394 6.082040 7.160570 7.634415 8.637688 16 H 3.981480 4.968981 6.276206 6.760034 7.843080 17 H 3.993082 4.998799 6.338329 7.166764 8.199276 18 H 1.081247 2.134145 2.787988 3.605694 4.462910 19 C 2.928045 2.427121 1.461031 2.343562 2.574371 20 H 2.909536 2.825115 2.144305 2.613680 2.944143 21 H 2.960931 2.655797 2.096831 3.308457 3.577868 22 H 3.993028 3.329623 2.085515 2.567146 2.311928 23 H 2.073450 1.087053 2.089796 2.779851 3.697049 6 7 8 9 10 6 H 0.000000 7 H 1.777185 0.000000 8 C 4.583099 4.467035 0.000000 9 O 4.763492 5.065722 1.212415 0.000000 10 O 5.660048 5.207396 1.357444 2.259257 0.000000 11 C 6.786845 6.486289 2.375612 2.664095 1.444174 12 C 7.932656 7.363037 3.651210 4.147722 2.388805 13 H 8.812662 8.337950 4.492408 4.771377 3.341796 14 H 8.268843 7.607667 3.938810 4.572948 2.653874 15 H 7.815837 7.072913 3.941878 4.580061 2.654085 16 H 6.632704 6.467806 2.636997 2.620206 2.071147 17 H 7.158186 7.045604 2.632292 2.607731 2.070811 18 H 4.163921 3.337805 2.185801 3.308010 2.462949 19 C 3.310898 2.604180 4.383210 5.137292 5.095555 20 H 3.630196 2.388276 4.351686 5.277271 4.821399 21 H 4.166438 3.612322 4.306905 5.072532 4.952095 22 H 3.568773 2.950261 5.443406 6.135114 6.183575 23 H 2.547414 3.297619 2.587350 2.524457 3.903610 11 12 13 14 15 11 C 0.000000 12 C 1.513697 0.000000 13 H 2.144536 1.092442 0.000000 14 H 2.161077 1.091745 1.770070 0.000000 15 H 2.161259 1.091768 1.770156 1.771017 0.000000 16 H 1.091774 2.172871 2.511034 3.079592 2.522675 17 H 1.091688 2.173086 2.511301 2.522684 3.079848 18 H 3.906494 4.625174 5.677515 4.580582 4.593913 19 C 6.510971 7.332569 8.375802 7.221494 7.294941 20 H 6.262909 6.913402 7.985786 6.807886 6.734792 21 H 6.334388 7.120497 8.151659 6.874819 7.210836 22 H 7.598497 8.413568 9.461329 8.289154 8.347089 23 H 4.901607 6.229058 7.040312 6.499590 6.424476 16 17 18 19 20 16 H 0.000000 17 H 1.762130 0.000000 18 H 4.376931 4.362805 0.000000 19 C 6.885606 6.807890 2.716554 0.000000 20 H 6.641456 6.714958 2.371468 1.100602 0.000000 21 H 6.853262 6.500365 2.703392 1.089925 1.780652 22 H 7.949117 7.888311 3.791582 1.091318 1.773779 23 H 4.897643 4.995087 3.061017 3.379965 3.856948 21 22 23 21 H 0.000000 22 H 1.771294 0.000000 23 H 3.610667 4.150932 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4301271 0.4966524 0.4636298 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.6324463387 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.031169 0.001375 -0.015695 Rot= 0.999975 0.004029 -0.000604 0.005792 Ang= 0.81 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) = -479.906977682 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010666732 -0.007372007 -0.005360822 2 6 -0.021282612 0.015700469 0.008680500 3 7 -0.000919482 -0.017547292 0.010743856 4 6 0.005685697 0.015982183 -0.003394865 5 1 0.000046558 0.000068977 -0.000585068 6 1 -0.000481443 0.000491614 0.000783955 7 1 0.000181374 0.000033439 -0.000542692 8 6 -0.000509829 0.000510016 -0.002122565 9 8 -0.000249698 -0.000843949 0.000703614 10 8 0.000513699 0.000274532 0.000489991 11 6 -0.000252479 0.000068121 -0.000242495 12 6 0.000026215 -0.000031101 0.000070124 13 1 0.000015698 0.000001982 0.000022022 14 1 -0.000030992 0.000100280 0.000018878 15 1 0.000074324 0.000013469 -0.000080020 16 1 0.000046337 -0.000095962 -0.000005435 17 1 -0.000043327 -0.000020221 0.000121609 18 1 0.000368611 -0.000499050 -0.000205432 19 6 0.002650466 -0.005068226 -0.007862286 20 1 0.000143117 -0.000139929 0.000107935 21 1 -0.000056910 -0.001048671 0.000092590 22 1 -0.000097220 0.000083929 -0.000621681 23 1 0.003505164 -0.000662603 -0.000811713 ------------------------------------------------------------------- Cartesian Forces: Max 0.021282612 RMS 0.005127175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018665786 RMS 0.003216872 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00389 0.00457 0.00574 0.00759 Eigenvalues --- 0.01483 0.01792 0.02156 0.02443 0.02728 Eigenvalues --- 0.05343 0.05523 0.05676 0.05821 0.06819 Eigenvalues --- 0.07266 0.07382 0.07520 0.07688 0.10938 Eigenvalues --- 0.11659 0.12751 0.13623 0.13762 0.14491 Eigenvalues --- 0.15302 0.16001 0.16057 0.16261 0.16584 Eigenvalues --- 0.17093 0.17703 0.18583 0.19902 0.20619 Eigenvalues --- 0.21726 0.22515 0.23302 0.27043 0.28305 Eigenvalues --- 0.30480 0.32503 0.32918 0.33352 0.34142 Eigenvalues --- 0.34365 0.34517 0.34551 0.34597 0.34627 Eigenvalues --- 0.34677 0.34868 0.35119 0.35383 0.36024 Eigenvalues --- 0.36295 0.37593 0.38213 0.47930 0.51851 Eigenvalues --- 0.59628 0.892131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.32934124D-03 EMin= 2.50331326D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03817454 RMS(Int)= 0.00076393 Iteration 2 RMS(Cart)= 0.00105112 RMS(Int)= 0.00016324 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00016324 Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00001246 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001292 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001316 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53869 -0.00038 0.00000 -0.00497 -0.00497 2.53372 R2 2.77557 0.00101 0.00000 0.00562 0.00562 2.78119 R3 2.04326 0.00025 0.00000 0.00070 0.00070 2.04397 R4 2.63171 0.00331 0.00000 0.02060 0.02060 2.65231 R5 2.05423 0.00037 0.00000 0.00089 0.00089 2.05512 R6 2.77154 0.00286 0.00000 0.00241 0.00241 2.77395 R7 2.76095 0.00397 0.00000 0.00562 0.00562 2.76657 R8 2.06209 -0.00048 0.00000 -0.00003 -0.00003 2.06206 R9 2.06267 0.00035 0.00000 -0.00012 -0.00012 2.06255 R10 2.07800 -0.00026 0.00000 -0.00058 -0.00058 2.07742 R11 2.29113 -0.00110 0.00000 -0.00211 -0.00211 2.28902 R12 2.56520 -0.00058 0.00000 -0.00259 -0.00259 2.56261 R13 2.72909 0.00016 0.00000 0.00151 0.00151 2.73060 R14 2.86047 -0.00013 0.00000 -0.00068 -0.00068 2.85979 R15 2.06315 -0.00011 0.00000 -0.00039 -0.00039 2.06276 R16 2.06299 -0.00012 0.00000 -0.00043 -0.00043 2.06257 R17 2.06442 -0.00002 0.00000 -0.00006 -0.00006 2.06435 R18 2.06310 -0.00011 0.00000 -0.00033 -0.00033 2.06277 R19 2.06314 -0.00011 0.00000 -0.00034 -0.00034 2.06280 R20 2.07984 -0.00007 0.00000 0.00005 0.00005 2.07989 R21 2.05966 0.00047 0.00000 -0.00049 -0.00049 2.05917 R22 2.06229 -0.00058 0.00000 -0.00010 -0.00010 2.06219 A1 2.09103 0.00063 0.00000 0.00404 0.00403 2.09506 A2 2.14612 -0.00037 0.00000 -0.00132 -0.00132 2.14480 A3 2.04535 -0.00026 0.00000 -0.00284 -0.00285 2.04251 A4 2.22370 0.00101 0.00000 0.00380 0.00310 2.22680 A5 2.03695 0.00267 0.00000 0.01564 0.01497 2.05192 A6 1.99497 -0.00179 0.00000 -0.00434 -0.00507 1.98989 A7 1.98268 -0.00699 0.00000 -0.03416 -0.03378 1.94890 A8 2.03361 -0.00768 0.00000 -0.02850 -0.02802 2.00559 A9 1.85622 0.01867 0.00000 0.06577 0.06564 1.92186 A10 1.91176 -0.00052 0.00000 -0.00253 -0.00253 1.90923 A11 1.92001 0.00162 0.00000 0.00104 0.00103 1.92105 A12 1.94256 -0.00081 0.00000 0.00074 0.00074 1.94330 A13 1.89259 -0.00038 0.00000 -0.00055 -0.00055 1.89204 A14 1.90413 0.00050 0.00000 0.00190 0.00190 1.90603 A15 1.89197 -0.00041 0.00000 -0.00059 -0.00059 1.89138 A16 2.20545 -0.00022 0.00000 -0.00122 -0.00122 2.20422 A17 1.93122 -0.00010 0.00000 -0.00120 -0.00120 1.93002 A18 2.14636 0.00032 0.00000 0.00242 0.00242 2.14878 A19 2.02358 0.00007 0.00000 0.00019 0.00019 2.02378 A20 1.87977 0.00006 0.00000 0.00015 0.00015 1.87992 A21 1.89751 -0.00002 0.00000 -0.00080 -0.00080 1.89672 A22 1.89713 -0.00006 0.00000 -0.00090 -0.00091 1.89623 A23 1.95476 -0.00000 0.00000 0.00051 0.00051 1.95526 A24 1.95515 0.00002 0.00000 0.00056 0.00055 1.95571 A25 1.87823 0.00000 0.00000 0.00039 0.00039 1.87862 A26 1.91445 -0.00001 0.00000 -0.00025 -0.00025 1.91420 A27 1.93816 -0.00001 0.00000 0.00005 0.00005 1.93822 A28 1.93839 0.00000 0.00000 0.00008 0.00008 1.93847 A29 1.88968 0.00001 0.00000 -0.00000 -0.00000 1.88968 A30 1.88978 0.00000 0.00000 -0.00007 -0.00007 1.88972 A31 1.89201 0.00001 0.00000 0.00019 0.00019 1.89220 A32 1.97070 0.00007 0.00000 0.00644 0.00643 1.97714 A33 1.91481 0.00136 0.00000 -0.00106 -0.00107 1.91374 A34 1.89763 -0.00035 0.00000 -0.00213 -0.00213 1.89550 A35 1.89817 -0.00061 0.00000 0.00047 0.00046 1.89863 A36 1.88569 -0.00004 0.00000 -0.00366 -0.00365 1.88203 A37 1.89534 -0.00048 0.00000 -0.00029 -0.00030 1.89504 D1 3.05103 0.00435 0.00000 0.02584 0.02601 3.07703 D2 0.17547 -0.00438 0.00000 -0.04524 -0.04540 0.13006 D3 -0.13148 0.00403 0.00000 0.02201 0.02217 -0.10931 D4 -3.00704 -0.00470 0.00000 -0.04907 -0.04924 -3.05628 D5 0.03192 -0.00022 0.00000 0.00405 0.00405 0.03597 D6 -3.09096 -0.00001 0.00000 0.00421 0.00421 -3.08675 D7 -3.07108 0.00008 0.00000 0.00764 0.00764 -3.06343 D8 0.08923 0.00030 0.00000 0.00780 0.00780 0.09703 D9 -1.67552 -0.01736 0.00000 0.00000 0.00000 -1.67552 D10 0.49131 -0.00391 0.00000 0.03759 0.03809 0.52940 D11 1.20544 -0.00824 0.00000 0.07219 0.07183 1.27727 D12 -2.91091 0.00521 0.00000 0.10978 0.10991 -2.80100 D13 -2.96973 -0.00028 0.00000 -0.02007 -0.02024 -2.98998 D14 -0.89103 -0.00008 0.00000 -0.02167 -0.02184 -0.91287 D15 1.20633 -0.00004 0.00000 -0.02124 -0.02141 1.18492 D16 1.05341 -0.00006 0.00000 -0.01034 -0.01017 1.04324 D17 3.13212 0.00014 0.00000 -0.01194 -0.01177 3.12035 D18 -1.05371 0.00018 0.00000 -0.01151 -0.01134 -1.06505 D19 -1.20407 -0.00069 0.00000 -0.01548 -0.01536 -1.21943 D20 0.91623 -0.00045 0.00000 -0.01127 -0.01115 0.90508 D21 2.98666 -0.00044 0.00000 -0.01351 -0.01338 2.97327 D22 1.02618 0.00008 0.00000 -0.02673 -0.02686 0.99932 D23 -3.13671 0.00032 0.00000 -0.02252 -0.02264 3.12383 D24 -1.06628 0.00033 0.00000 -0.02476 -0.02488 -1.09116 D25 3.11764 -0.00017 0.00000 -0.00100 -0.00100 3.11665 D26 -0.00599 0.00004 0.00000 -0.00080 -0.00080 -0.00679 D27 3.13641 -0.00000 0.00000 -0.00044 -0.00044 3.13597 D28 -1.02521 0.00002 0.00000 -0.00020 -0.00020 -1.02541 D29 1.01459 -0.00002 0.00000 -0.00067 -0.00067 1.01392 D30 -3.14145 0.00001 0.00000 -0.00034 -0.00034 3.14139 D31 -1.05340 0.00001 0.00000 -0.00047 -0.00047 -1.05387 D32 1.05341 0.00002 0.00000 -0.00015 -0.00015 1.05326 D33 1.05621 0.00000 0.00000 0.00024 0.00024 1.05645 D34 -3.13893 0.00000 0.00000 0.00011 0.00011 -3.13882 D35 -1.03212 0.00000 0.00000 0.00043 0.00043 -1.03168 D36 -1.05615 -0.00001 0.00000 -0.00103 -0.00103 -1.05718 D37 1.03190 -0.00002 0.00000 -0.00116 -0.00116 1.03074 D38 3.13871 -0.00001 0.00000 -0.00084 -0.00084 3.13787 Item Value Threshold Converged? Maximum Force 0.011997 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.116585 0.001800 NO RMS Displacement 0.038341 0.001200 NO Predicted change in Energy=-1.203847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205976 -0.032583 -0.000804 2 6 0 1.161370 0.608664 0.687474 3 7 0 1.695769 0.260529 1.937735 4 6 0 1.041104 0.991534 3.029433 5 1 0 1.581695 0.812941 3.960333 6 1 0 1.054410 2.063271 2.823350 7 1 0 -0.004588 0.675310 3.152081 8 6 0 -0.289929 0.526662 -1.268619 9 8 0 0.106107 1.534630 -1.811209 10 8 0 -1.295769 -0.235576 -1.764824 11 6 0 -1.892122 0.228162 -2.996596 12 6 0 -2.976369 -0.754797 -3.381811 13 1 0 -3.450314 -0.433675 -4.312195 14 1 0 -2.563667 -1.753663 -3.534999 15 1 0 -3.744910 -0.814039 -2.608897 16 1 0 -2.288195 1.232683 -2.836649 17 1 0 -1.112533 0.297324 -3.757351 18 1 0 -0.204726 -0.983377 0.310994 19 6 0 1.704168 -1.174632 2.226800 20 1 0 0.698820 -1.591012 2.391994 21 1 0 2.175381 -1.711406 1.403875 22 1 0 2.288961 -1.343940 3.132453 23 1 0 1.454107 1.596988 0.340738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340785 0.000000 3 N 2.462384 1.403542 0.000000 4 C 3.305842 2.376094 1.467910 0.000000 5 H 4.277631 3.306056 2.099780 1.091196 0.000000 6 H 3.617775 2.586366 2.108444 1.091452 1.770335 7 H 3.238230 2.727304 2.130234 1.099323 1.785640 8 C 1.471744 2.437067 3.780811 4.523385 5.561194 9 O 2.396601 2.866079 4.266724 4.959938 6.000741 10 O 2.325556 3.572680 4.785851 5.472813 6.492813 11 C 3.666710 4.800101 6.100953 6.745337 7.797963 12 C 4.698949 5.961460 7.152436 7.764910 8.782986 13 H 5.667223 6.881192 8.125621 8.723735 9.762679 14 H 4.808697 6.106207 7.221536 7.976355 8.941559 15 H 4.798158 6.079616 7.171300 7.612936 8.612466 16 H 3.982939 4.970749 6.293790 6.749319 7.832701 17 H 3.994865 5.002404 6.349955 7.154056 8.190689 18 H 1.081621 2.131326 2.793827 3.583612 4.442492 19 C 2.917375 2.417498 1.464006 2.403362 2.640186 20 H 2.897771 2.820977 2.151386 2.681982 3.003023 21 H 2.944508 2.631382 2.098466 3.351851 3.641465 22 H 3.984443 3.325965 2.086516 2.649942 2.416142 23 H 2.080862 1.087522 2.096407 2.786795 3.705735 6 7 8 9 10 6 H 0.000000 7 H 1.776507 0.000000 8 C 4.573032 4.432393 0.000000 9 O 4.760029 5.038346 1.211299 0.000000 10 O 5.644412 5.164573 1.356076 2.258548 0.000000 11 C 6.776536 6.447398 2.375295 2.665505 1.444974 12 C 7.917874 7.319046 3.650299 4.148485 2.389279 13 H 8.800187 8.295679 4.491507 4.772556 3.342215 14 H 8.251549 7.560809 3.937797 4.572965 2.654368 15 H 7.798826 7.028302 3.940904 4.580708 2.654311 16 H 6.625592 6.433538 2.636333 2.622095 2.071111 17 H 7.149814 7.007900 2.631171 2.608348 2.070681 18 H 4.144806 3.295917 2.186929 3.307676 2.461423 19 C 3.355901 2.682961 4.369071 5.118536 5.080799 20 H 3.696795 2.491732 4.343070 5.271419 4.805698 21 H 4.185650 3.674901 4.269535 5.015516 4.926217 22 H 3.637134 3.055834 5.433163 6.122973 6.169448 23 H 2.557447 3.298625 2.603322 2.540053 3.918355 11 12 13 14 15 11 C 0.000000 12 C 1.513338 0.000000 13 H 2.144014 1.092408 0.000000 14 H 2.160667 1.091569 1.769899 0.000000 15 H 2.160860 1.091587 1.769940 1.770846 0.000000 16 H 1.091568 2.172755 2.510878 3.079260 2.522491 17 H 1.091463 2.172987 2.511460 2.522256 3.079526 18 H 3.905801 4.622885 5.675376 4.577074 4.592096 19 C 6.494997 7.317118 8.359196 7.193610 7.294275 20 H 6.249742 6.895151 7.968745 6.767534 6.734934 21 H 6.298464 7.096367 8.121238 6.844913 7.208152 22 H 7.584075 8.396811 9.444080 8.256560 8.345747 23 H 4.920236 6.246390 7.058805 6.510814 6.445399 16 17 18 19 20 16 H 0.000000 17 H 1.762036 0.000000 18 H 4.377148 4.360704 0.000000 19 C 6.882779 6.775731 2.711230 0.000000 20 H 6.650881 6.682908 2.348654 1.100630 0.000000 21 H 6.824457 6.440779 2.718331 1.089666 1.780760 22 H 7.951070 7.857055 3.782739 1.091263 1.771404 23 H 4.922736 5.007106 3.067718 3.361790 3.865417 21 22 23 21 H 0.000000 22 H 1.770851 0.000000 23 H 3.549080 4.140013 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3907387 0.4973057 0.4652250 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3188668146 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.99D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002573 0.000223 0.011474 Rot= 1.000000 0.000426 0.000514 0.000497 Ang= 0.10 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 Symmetry not 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) = -479.908165507 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008933123 -0.006988715 -0.005421634 2 6 -0.012048381 0.014226580 0.008055497 3 7 -0.003966669 -0.013951311 -0.001352163 4 6 0.006526382 0.006955023 -0.000952378 5 1 -0.000001073 -0.000003534 -0.000013417 6 1 -0.000001271 -0.000015957 -0.000002486 7 1 -0.000041744 -0.000024006 0.000052575 8 6 -0.000019368 0.000012068 -0.000021043 9 8 -0.000003160 0.000008729 -0.000005797 10 8 -0.000001336 0.000021043 -0.000019993 11 6 0.000017302 -0.000017528 0.000017266 12 6 -0.000010883 -0.000004370 -0.000002264 13 1 0.000003010 -0.000000479 0.000001118 14 1 0.000001361 -0.000000156 0.000002472 15 1 0.000000583 -0.000000200 -0.000002049 16 1 -0.000001116 -0.000000542 0.000002254 17 1 -0.000004383 0.000001109 -0.000005634 18 1 -0.000007095 -0.000018842 0.000045954 19 6 0.000158295 -0.000003668 -0.000166865 20 1 -0.000018533 0.000083913 -0.000000833 21 1 -0.000019350 -0.000037758 0.000037439 22 1 0.000080320 -0.000030267 -0.000044967 23 1 0.000423985 -0.000211133 -0.000203050 ------------------------------------------------------------------- Cartesian Forces: Max 0.014226580 RMS 0.003560882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011811688 RMS 0.001743873 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.20D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0010D+00 5.6724D-01 Trust test= 9.87D-01 RLast= 1.89D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00391 0.00460 0.00574 0.00759 Eigenvalues --- 0.01491 0.01783 0.02155 0.02371 0.02733 Eigenvalues --- 0.05338 0.05522 0.05675 0.05822 0.06806 Eigenvalues --- 0.07265 0.07379 0.07526 0.07686 0.10946 Eigenvalues --- 0.11693 0.12771 0.13628 0.13822 0.14609 Eigenvalues --- 0.15393 0.16001 0.16057 0.16262 0.16619 Eigenvalues --- 0.17208 0.17676 0.18597 0.19941 0.20544 Eigenvalues --- 0.21747 0.22489 0.23239 0.27044 0.28304 Eigenvalues --- 0.30480 0.32534 0.32923 0.33373 0.34141 Eigenvalues --- 0.34363 0.34517 0.34552 0.34599 0.34627 Eigenvalues --- 0.34677 0.34868 0.35121 0.35386 0.36046 Eigenvalues --- 0.36292 0.37634 0.38299 0.47915 0.51808 Eigenvalues --- 0.59603 0.892141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97072693D-05 EMin= 2.50341183D-03 Quartic linear search produced a step of 0.05055. Iteration 1 RMS(Cart)= 0.00833438 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00004803 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001294 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53372 -0.00023 -0.00025 -0.00060 -0.00086 2.53286 R2 2.78119 0.00005 0.00028 -0.00002 0.00027 2.78146 R3 2.04397 0.00003 0.00004 0.00006 0.00009 2.04406 R4 2.65231 0.00060 0.00104 0.00171 0.00275 2.65506 R5 2.05512 -0.00001 0.00004 -0.00027 -0.00022 2.05490 R6 2.77395 -0.00013 0.00012 -0.00137 -0.00125 2.77270 R7 2.76657 -0.00004 0.00028 -0.00059 -0.00031 2.76626 R8 2.06206 -0.00001 -0.00000 0.00017 0.00017 2.06223 R9 2.06255 -0.00002 -0.00001 0.00002 0.00002 2.06256 R10 2.07742 0.00005 -0.00003 0.00037 0.00034 2.07776 R11 2.28902 0.00001 -0.00011 0.00005 -0.00006 2.28897 R12 2.56261 -0.00000 -0.00013 0.00015 0.00002 2.56263 R13 2.73060 -0.00002 0.00008 -0.00026 -0.00019 2.73042 R14 2.85979 0.00001 -0.00003 0.00008 0.00005 2.85984 R15 2.06276 0.00000 -0.00002 0.00003 0.00001 2.06278 R16 2.06257 0.00000 -0.00002 0.00006 0.00004 2.06260 R17 2.06435 -0.00000 -0.00000 -0.00001 -0.00001 2.06434 R18 2.06277 -0.00000 -0.00002 0.00001 -0.00000 2.06276 R19 2.06280 -0.00000 -0.00002 0.00002 0.00001 2.06281 R20 2.07989 -0.00001 0.00000 0.00012 0.00012 2.08001 R21 2.05917 -0.00002 -0.00002 -0.00018 -0.00021 2.05896 R22 2.06219 0.00001 -0.00001 0.00017 0.00017 2.06236 A1 2.09506 0.00001 0.00020 0.00026 0.00046 2.09552 A2 2.14480 -0.00004 -0.00007 -0.00052 -0.00059 2.14422 A3 2.04251 0.00003 -0.00014 0.00041 0.00026 2.04277 A4 2.22680 -0.00007 0.00016 -0.00236 -0.00227 2.22454 A5 2.05192 0.00117 0.00076 0.00260 0.00330 2.05521 A6 1.98989 -0.00013 -0.00026 0.00155 0.00123 1.99112 A7 1.94890 -0.00070 -0.00171 0.00345 0.00175 1.95065 A8 2.00559 -0.00092 -0.00142 0.00214 0.00074 2.00633 A9 1.92186 0.00473 0.00332 -0.00128 0.00203 1.92389 A10 1.90923 -0.00003 -0.00013 0.00007 -0.00006 1.90917 A11 1.92105 -0.00001 0.00005 0.00016 0.00021 1.92126 A12 1.94330 0.00005 0.00004 0.00072 0.00076 1.94406 A13 1.89204 0.00001 -0.00003 -0.00003 -0.00006 1.89199 A14 1.90603 -0.00002 0.00010 -0.00084 -0.00075 1.90528 A15 1.89138 0.00000 -0.00003 -0.00011 -0.00014 1.89124 A16 2.20422 0.00000 -0.00006 0.00004 -0.00002 2.20420 A17 1.93002 0.00000 -0.00006 0.00005 -0.00002 1.93001 A18 2.14878 -0.00001 0.00012 -0.00008 0.00005 2.14883 A19 2.02378 0.00002 0.00001 0.00005 0.00006 2.02384 A20 1.87992 0.00000 0.00001 0.00005 0.00006 1.87998 A21 1.89672 -0.00000 -0.00004 -0.00001 -0.00005 1.89667 A22 1.89623 0.00000 -0.00005 0.00018 0.00014 1.89637 A23 1.95526 -0.00000 0.00003 -0.00012 -0.00010 1.95517 A24 1.95571 -0.00000 0.00003 -0.00004 -0.00001 1.95570 A25 1.87862 0.00000 0.00002 -0.00006 -0.00004 1.87858 A26 1.91420 -0.00000 -0.00001 -0.00005 -0.00006 1.91414 A27 1.93822 -0.00000 0.00000 -0.00001 -0.00000 1.93821 A28 1.93847 0.00000 0.00000 0.00002 0.00002 1.93849 A29 1.88968 0.00000 -0.00000 0.00002 0.00002 1.88969 A30 1.88972 0.00000 -0.00000 0.00001 0.00001 1.88973 A31 1.89220 0.00000 0.00001 0.00000 0.00001 1.89221 A32 1.97714 -0.00014 0.00033 -0.00045 -0.00013 1.97701 A33 1.91374 0.00009 -0.00005 0.00029 0.00024 1.91398 A34 1.89550 0.00004 -0.00011 0.00018 0.00007 1.89558 A35 1.89863 0.00002 0.00002 -0.00006 -0.00003 1.89860 A36 1.88203 0.00006 -0.00018 0.00022 0.00004 1.88207 A37 1.89504 -0.00007 -0.00001 -0.00018 -0.00020 1.89484 D1 3.07703 0.00322 0.00131 0.00630 0.00763 3.08466 D2 0.13006 -0.00321 -0.00230 -0.00583 -0.00814 0.12193 D3 -0.10931 0.00323 0.00112 0.01036 0.01149 -0.09782 D4 -3.05628 -0.00321 -0.00249 -0.00177 -0.00427 -3.06055 D5 0.03597 0.00000 0.00020 0.00241 0.00262 0.03859 D6 -3.08675 -0.00001 0.00021 0.00171 0.00192 -3.08483 D7 -3.06343 -0.00000 0.00039 -0.00139 -0.00101 -3.06444 D8 0.09703 -0.00001 0.00039 -0.00210 -0.00170 0.09533 D9 -1.67552 -0.01181 0.00000 0.00000 -0.00000 -1.67552 D10 0.52940 -0.00665 0.00193 0.00301 0.00496 0.53436 D11 1.27727 -0.00545 0.00363 0.01188 0.01549 1.29276 D12 -2.80100 -0.00029 0.00556 0.01489 0.02045 -2.78055 D13 -2.98998 0.00102 -0.00102 0.00541 0.00438 -2.98560 D14 -0.91287 0.00101 -0.00110 0.00551 0.00440 -0.90847 D15 1.18492 0.00104 -0.00108 0.00595 0.00487 1.18978 D16 1.04324 -0.00100 -0.00051 0.00086 0.00035 1.04359 D17 3.12035 -0.00101 -0.00059 0.00096 0.00037 3.12072 D18 -1.06505 -0.00098 -0.00057 0.00140 0.00084 -1.06421 D19 -1.21943 -0.00121 -0.00078 -0.01270 -0.01347 -1.23289 D20 0.90508 -0.00122 -0.00056 -0.01287 -0.01342 0.89166 D21 2.97327 -0.00122 -0.00068 -0.01281 -0.01348 2.95979 D22 0.99932 0.00115 -0.00136 -0.00735 -0.00871 0.99061 D23 3.12383 0.00114 -0.00114 -0.00751 -0.00866 3.11517 D24 -1.09116 0.00114 -0.00126 -0.00746 -0.00872 -1.09989 D25 3.11665 0.00001 -0.00005 0.00105 0.00100 3.11764 D26 -0.00679 0.00000 -0.00004 0.00037 0.00033 -0.00646 D27 3.13597 0.00000 -0.00002 -0.00001 -0.00003 3.13594 D28 -1.02541 0.00000 -0.00001 -0.00013 -0.00014 -1.02555 D29 1.01392 0.00000 -0.00003 -0.00011 -0.00014 1.01378 D30 3.14139 -0.00000 -0.00002 -0.00033 -0.00035 3.14105 D31 -1.05387 -0.00000 -0.00002 -0.00034 -0.00037 -1.05424 D32 1.05326 -0.00000 -0.00001 -0.00033 -0.00034 1.05293 D33 1.05645 0.00000 0.00001 -0.00028 -0.00027 1.05618 D34 -3.13882 0.00000 0.00001 -0.00029 -0.00029 -3.13911 D35 -1.03168 0.00000 0.00002 -0.00028 -0.00026 -1.03194 D36 -1.05718 0.00000 -0.00005 -0.00009 -0.00015 -1.05733 D37 1.03074 0.00000 -0.00006 -0.00010 -0.00016 1.03058 D38 3.13787 0.00000 -0.00004 -0.00009 -0.00013 3.13774 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.026229 0.001800 NO RMS Displacement 0.008338 0.001200 NO Predicted change in Energy=-1.104281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201814 -0.027132 0.001525 2 6 0 1.156799 0.614309 0.689310 3 7 0 1.691668 0.262439 1.939960 4 6 0 1.038432 0.988639 3.034825 5 1 0 1.582797 0.809931 3.963606 6 1 0 1.047274 2.060881 2.831096 7 1 0 -0.005879 0.668734 3.161248 8 6 0 -0.289890 0.527596 -1.270069 9 8 0 0.111516 1.530757 -1.817529 10 8 0 -1.298013 -0.233167 -1.763921 11 6 0 -1.889730 0.225775 -2.999603 12 6 0 -2.977440 -0.754744 -3.381358 13 1 0 -3.448197 -0.436827 -4.314449 14 1 0 -2.568702 -1.756199 -3.528122 15 1 0 -3.747717 -0.806355 -2.609621 16 1 0 -2.281879 1.232888 -2.846381 17 1 0 -1.108324 0.287206 -3.759183 18 1 0 -0.214247 -0.973889 0.318623 19 6 0 1.706885 -1.173659 2.223209 20 1 0 0.704442 -1.592997 2.398672 21 1 0 2.169509 -1.706238 1.392865 22 1 0 2.302841 -1.345200 3.121240 23 1 0 1.460790 1.597250 0.337363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340332 0.000000 3 N 2.461919 1.404999 0.000000 4 C 3.306452 2.378144 1.467247 0.000000 5 H 4.278536 3.307681 2.099225 1.091286 0.000000 6 H 3.616776 2.586854 2.108023 1.091461 1.770378 7 H 3.242100 2.732262 2.130326 1.099503 1.785387 8 C 1.471886 2.437129 3.781688 4.528698 5.565791 9 O 2.396692 2.866485 4.268985 4.969749 6.008809 10 O 2.325669 3.572487 4.785662 5.475377 6.495513 11 C 3.666782 4.800039 6.101396 6.750586 7.802946 12 C 4.699040 5.961257 7.152039 7.767497 8.785924 13 H 5.667280 6.881023 8.125565 8.727749 9.766857 14 H 4.808726 6.106177 7.219804 7.976078 8.941250 15 H 4.798341 6.079105 7.171327 7.615050 8.615920 16 H 3.983335 4.970741 6.296024 6.758158 7.841590 17 H 3.994771 5.002686 6.349866 7.159546 8.194928 18 H 1.081669 2.130622 2.791013 3.577495 4.438162 19 C 2.918157 2.419146 1.463844 2.404388 2.641782 20 H 2.907040 2.828205 2.151204 2.679755 2.999099 21 H 2.937184 2.627834 2.098412 3.352273 3.644729 22 H 3.985503 3.326765 2.086494 2.655749 2.423352 23 H 2.082408 1.087405 2.098414 2.797337 3.712734 6 7 8 9 10 6 H 0.000000 7 H 1.776571 0.000000 8 C 4.578048 4.442651 0.000000 9 O 4.771414 5.054215 1.211269 0.000000 10 O 5.645991 5.171105 1.356084 2.258556 0.000000 11 C 6.781641 6.457646 2.375262 2.665570 1.444875 12 C 7.919637 7.325446 3.650324 4.148582 2.389272 13 H 8.803784 8.304087 4.491465 4.772584 3.342148 14 H 8.251366 7.562806 3.937957 4.573158 2.654558 15 H 7.798358 7.034214 3.940862 4.580741 2.654205 16 H 6.633444 6.449035 2.636326 2.622138 2.070997 17 H 7.157115 7.018070 2.631218 2.608534 2.070710 18 H 4.136881 3.289702 2.187264 3.307948 2.461750 19 C 3.356615 2.684751 4.368566 5.117287 5.080467 20 H 3.695315 2.490282 4.352617 5.280696 4.815200 21 H 4.185583 3.674232 4.257920 5.002010 4.915176 22 H 3.641705 3.063938 5.432606 6.120822 6.169892 23 H 2.569952 3.314753 2.606315 2.543329 3.921329 11 12 13 14 15 11 C 0.000000 12 C 1.513363 0.000000 13 H 2.143987 1.092402 0.000000 14 H 2.160684 1.091567 1.769905 0.000000 15 H 2.160901 1.091590 1.769944 1.770855 0.000000 16 H 1.091575 2.172714 2.510671 3.079234 2.522548 17 H 1.091481 2.173018 2.511483 2.522221 3.079572 18 H 3.906029 4.623108 5.675581 4.577436 4.592178 19 C 6.493983 7.316390 8.358155 7.190119 7.296838 20 H 6.259315 6.904178 7.977915 6.772517 6.747112 21 H 6.285211 7.084464 8.108234 6.831490 7.200226 22 H 7.583556 8.397249 9.443995 8.253173 8.351190 23 H 4.923644 6.249692 7.062222 6.513402 6.449076 16 17 18 19 20 16 H 0.000000 17 H 1.762031 0.000000 18 H 4.377468 4.360990 0.000000 19 C 6.884944 6.771155 2.712582 0.000000 20 H 6.664407 6.688831 2.356668 1.100693 0.000000 21 H 6.813555 6.423520 2.715258 1.089556 1.780700 22 H 7.954791 7.851179 3.785269 1.091352 1.771550 23 H 4.927125 5.009816 3.068690 3.360790 3.872820 21 22 23 21 H 0.000000 22 H 1.770707 0.000000 23 H 3.539689 4.137273 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3886274 0.4969975 0.4651124 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2401324747 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.04D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001215 0.001125 -0.000193 Rot= 1.000000 0.000165 0.000164 0.000114 Ang= 0.03 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 Symmetry not 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) = -479.908176818 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008446229 -0.006644718 -0.005349548 2 6 -0.010859911 0.013199527 0.008299926 3 7 -0.003903945 -0.013395387 -0.002097878 4 6 0.006361078 0.006836566 -0.000756369 5 1 -0.000022011 0.000018516 -0.000005269 6 1 0.000017110 -0.000020747 -0.000005029 7 1 -0.000002982 -0.000001254 0.000009032 8 6 -0.000037065 -0.000018429 -0.000061150 9 8 -0.000003084 -0.000011473 0.000027394 10 8 0.000049812 0.000009672 0.000030731 11 6 -0.000032604 0.000016784 -0.000022756 12 6 0.000003154 -0.000000961 0.000000116 13 1 0.000000451 -0.000003532 -0.000002203 14 1 -0.000000869 -0.000002763 0.000002264 15 1 0.000004526 0.000003149 -0.000003419 16 1 0.000001332 -0.000000584 -0.000002154 17 1 -0.000003880 -0.000005535 0.000007701 18 1 0.000033522 -0.000026687 0.000015063 19 6 -0.000114530 0.000065803 -0.000049863 20 1 -0.000003695 0.000015213 -0.000033351 21 1 0.000031908 -0.000025941 0.000016381 22 1 0.000021055 -0.000000057 -0.000002434 23 1 0.000014401 -0.000007161 -0.000017184 ------------------------------------------------------------------- Cartesian Forces: Max 0.013395387 RMS 0.003388076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471170 RMS 0.001691931 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 23 out of 31 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 1 2 3 DE= -1.13D-05 DEPred=-1.10D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.0010D+00 1.2885D-01 Trust test= 1.02D+00 RLast= 4.30D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00391 0.00509 0.00574 0.00760 Eigenvalues --- 0.01571 0.01745 0.02079 0.02160 0.02736 Eigenvalues --- 0.05339 0.05523 0.05675 0.05823 0.06805 Eigenvalues --- 0.07264 0.07377 0.07521 0.07685 0.10947 Eigenvalues --- 0.11678 0.12750 0.13630 0.13865 0.14642 Eigenvalues --- 0.15416 0.16001 0.16056 0.16263 0.16621 Eigenvalues --- 0.17088 0.17535 0.18598 0.20041 0.20389 Eigenvalues --- 0.21749 0.22241 0.23018 0.27038 0.28305 Eigenvalues --- 0.30480 0.32540 0.32921 0.33373 0.34141 Eigenvalues --- 0.34366 0.34517 0.34552 0.34598 0.34628 Eigenvalues --- 0.34677 0.34869 0.35120 0.35386 0.36027 Eigenvalues --- 0.36294 0.37655 0.38300 0.47966 0.51952 Eigenvalues --- 0.59865 0.892181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.75637554D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83996 0.16004 Iteration 1 RMS(Cart)= 0.00266983 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53286 -0.00008 0.00014 -0.00040 -0.00026 2.53260 R2 2.78146 0.00002 -0.00004 0.00024 0.00019 2.78165 R3 2.04406 0.00002 -0.00001 0.00002 0.00000 2.04406 R4 2.65506 -0.00006 -0.00044 0.00089 0.00045 2.65551 R5 2.05490 0.00000 0.00004 -0.00006 -0.00002 2.05488 R6 2.77270 -0.00001 0.00020 -0.00009 0.00011 2.77280 R7 2.76626 -0.00007 0.00005 -0.00008 -0.00003 2.76623 R8 2.06223 -0.00002 -0.00003 -0.00006 -0.00009 2.06214 R9 2.06256 -0.00002 -0.00000 -0.00004 -0.00004 2.06252 R10 2.07776 0.00000 -0.00005 0.00008 0.00003 2.07779 R11 2.28897 -0.00002 0.00001 -0.00005 -0.00005 2.28892 R12 2.56263 -0.00003 -0.00000 -0.00021 -0.00021 2.56242 R13 2.73042 0.00003 0.00003 0.00010 0.00013 2.73055 R14 2.85984 -0.00000 -0.00001 -0.00002 -0.00003 2.85982 R15 2.06278 -0.00000 -0.00000 -0.00001 -0.00001 2.06276 R16 2.06260 -0.00001 -0.00001 -0.00002 -0.00003 2.06257 R17 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R18 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R19 2.06281 -0.00001 -0.00000 -0.00002 -0.00002 2.06278 R20 2.08001 -0.00001 -0.00002 0.00001 -0.00001 2.08000 R21 2.05896 0.00001 0.00003 0.00003 0.00006 2.05902 R22 2.06236 0.00001 -0.00003 0.00002 -0.00000 2.06235 A1 2.09552 0.00003 -0.00007 0.00029 0.00022 2.09574 A2 2.14422 -0.00005 0.00009 -0.00043 -0.00033 2.14389 A3 2.04277 0.00002 -0.00004 0.00012 0.00008 2.04285 A4 2.22454 0.00004 0.00036 -0.00138 -0.00102 2.22352 A5 2.05521 0.00092 -0.00053 0.00127 0.00075 2.05596 A6 1.99112 -0.00013 -0.00020 0.00065 0.00046 1.99159 A7 1.95065 -0.00070 -0.00028 -0.00050 -0.00078 1.94987 A8 2.00633 -0.00090 -0.00012 -0.00120 -0.00132 2.00501 A9 1.92389 0.00454 -0.00033 -0.00039 -0.00072 1.92317 A10 1.90917 0.00003 0.00001 0.00016 0.00017 1.90934 A11 1.92126 -0.00003 -0.00003 -0.00018 -0.00021 1.92105 A12 1.94406 0.00001 -0.00012 0.00022 0.00010 1.94416 A13 1.89199 -0.00001 0.00001 -0.00013 -0.00012 1.89186 A14 1.90528 -0.00002 0.00012 -0.00011 0.00001 1.90529 A15 1.89124 0.00001 0.00002 0.00003 0.00005 1.89129 A16 2.20420 -0.00003 0.00000 -0.00023 -0.00022 2.20398 A17 1.93001 0.00001 0.00000 0.00007 0.00008 1.93008 A18 2.14883 0.00001 -0.00001 0.00015 0.00014 2.14897 A19 2.02384 0.00001 -0.00001 0.00009 0.00008 2.02392 A20 1.87998 0.00000 -0.00001 0.00001 0.00000 1.87998 A21 1.89667 0.00000 0.00001 0.00006 0.00007 1.89674 A22 1.89637 -0.00001 -0.00002 -0.00012 -0.00014 1.89623 A23 1.95517 0.00000 0.00002 0.00008 0.00010 1.95527 A24 1.95570 -0.00000 0.00000 -0.00006 -0.00005 1.95565 A25 1.87858 0.00000 0.00001 0.00002 0.00002 1.87860 A26 1.91414 0.00000 0.00001 -0.00001 0.00000 1.91415 A27 1.93821 0.00000 0.00000 0.00002 0.00003 1.93824 A28 1.93849 -0.00001 -0.00000 -0.00004 -0.00004 1.93845 A29 1.88969 -0.00000 -0.00000 0.00000 -0.00000 1.88969 A30 1.88973 0.00000 -0.00000 0.00001 0.00001 1.88973 A31 1.89221 0.00000 -0.00000 0.00001 0.00001 1.89222 A32 1.97701 -0.00003 0.00002 -0.00023 -0.00020 1.97681 A33 1.91398 0.00004 -0.00004 0.00042 0.00038 1.91436 A34 1.89558 -0.00000 -0.00001 0.00004 0.00003 1.89560 A35 1.89860 -0.00000 0.00001 -0.00004 -0.00003 1.89856 A36 1.88207 0.00003 -0.00001 0.00016 0.00015 1.88222 A37 1.89484 -0.00003 0.00003 -0.00037 -0.00034 1.89450 D1 3.08466 0.00299 -0.00122 0.00157 0.00035 3.08501 D2 0.12193 -0.00300 0.00130 -0.00244 -0.00113 0.12079 D3 -0.09782 0.00298 -0.00184 0.00122 -0.00062 -0.09844 D4 -3.06055 -0.00302 0.00068 -0.00279 -0.00210 -3.06266 D5 0.03859 -0.00001 -0.00042 -0.00042 -0.00084 0.03775 D6 -3.08483 -0.00001 -0.00031 -0.00046 -0.00076 -3.08559 D7 -3.06444 0.00000 0.00016 -0.00008 0.00008 -3.06436 D8 0.09533 0.00001 0.00027 -0.00011 0.00016 0.09549 D9 -1.67552 -0.01147 0.00000 0.00000 0.00000 -1.67552 D10 0.53436 -0.00654 -0.00079 -0.00200 -0.00278 0.53158 D11 1.29276 -0.00557 -0.00248 0.00394 0.00147 1.29422 D12 -2.78055 -0.00065 -0.00327 0.00196 -0.00131 -2.78186 D13 -2.98560 0.00097 -0.00070 -0.00057 -0.00128 -2.98687 D14 -0.90847 0.00096 -0.00070 -0.00075 -0.00145 -0.90992 D15 1.18978 0.00096 -0.00078 -0.00069 -0.00147 1.18832 D16 1.04359 -0.00096 -0.00006 0.00175 0.00169 1.04529 D17 3.12072 -0.00097 -0.00006 0.00158 0.00152 3.12224 D18 -1.06421 -0.00097 -0.00013 0.00163 0.00150 -1.06271 D19 -1.23289 -0.00110 0.00216 0.00303 0.00518 -1.22771 D20 0.89166 -0.00110 0.00215 0.00313 0.00528 0.89693 D21 2.95979 -0.00111 0.00216 0.00294 0.00510 2.96489 D22 0.99061 0.00113 0.00139 0.00102 0.00242 0.99303 D23 3.11517 0.00114 0.00139 0.00113 0.00251 3.11768 D24 -1.09989 0.00112 0.00140 0.00094 0.00234 -1.09755 D25 3.11764 -0.00000 -0.00016 0.00001 -0.00015 3.11749 D26 -0.00646 0.00000 -0.00005 -0.00002 -0.00007 -0.00653 D27 3.13594 -0.00000 0.00001 0.00065 0.00065 3.13659 D28 -1.02555 0.00000 0.00002 0.00079 0.00081 -1.02474 D29 1.01378 0.00000 0.00002 0.00078 0.00080 1.01458 D30 3.14105 0.00001 0.00006 0.00036 0.00042 3.14146 D31 -1.05424 0.00001 0.00006 0.00037 0.00043 -1.05380 D32 1.05293 0.00001 0.00005 0.00038 0.00043 1.05336 D33 1.05618 -0.00000 0.00004 0.00023 0.00028 1.05645 D34 -3.13911 0.00000 0.00005 0.00024 0.00029 -3.13882 D35 -1.03194 -0.00000 0.00004 0.00025 0.00029 -1.03165 D36 -1.05733 -0.00000 0.00002 0.00019 0.00021 -1.05711 D37 1.03058 -0.00000 0.00003 0.00020 0.00023 1.03081 D38 3.13774 -0.00000 0.00002 0.00021 0.00023 3.13797 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013298 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-7.081678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203119 -0.025781 0.001837 2 6 0 1.157994 0.615991 0.689193 3 7 0 1.693085 0.262850 1.939655 4 6 0 1.039053 0.988317 3.034606 5 1 0 1.582078 0.808333 3.963871 6 1 0 1.049130 2.060729 2.831957 7 1 0 -0.005704 0.669189 3.159431 8 6 0 -0.289655 0.528624 -1.269603 9 8 0 0.110462 1.532458 -1.816719 10 8 0 -1.296879 -0.233182 -1.763383 11 6 0 -1.889661 0.225389 -2.998771 12 6 0 -2.976833 -0.755924 -3.379962 13 1 0 -3.448064 -0.438553 -4.313000 14 1 0 -2.567514 -1.757163 -3.526580 15 1 0 -3.746832 -0.807794 -2.607983 16 1 0 -2.282358 1.232257 -2.845402 17 1 0 -1.108658 0.287251 -3.758711 18 1 0 -0.211506 -0.973200 0.318849 19 6 0 1.704450 -1.173608 2.221174 20 1 0 0.700397 -1.591140 2.391635 21 1 0 2.169830 -1.706362 1.392442 22 1 0 2.296169 -1.347379 3.121573 23 1 0 1.462645 1.598698 0.337196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340193 0.000000 3 N 2.461391 1.405235 0.000000 4 C 3.305279 2.377759 1.467303 0.000000 5 H 4.277264 3.307622 2.099363 1.091239 0.000000 6 H 3.616468 2.586612 2.107903 1.091438 1.770243 7 H 3.239906 2.731135 2.130457 1.099518 1.785367 8 C 1.471988 2.437253 3.781696 4.528024 5.565148 9 O 2.396631 2.866501 4.269302 4.969278 6.008763 10 O 2.325728 3.572481 4.785229 5.474426 6.494196 11 C 3.666941 4.800192 6.101271 6.749893 7.801998 12 C 4.699124 5.961289 7.151528 7.766364 8.784216 13 H 5.667392 6.881116 8.125211 8.726826 9.765431 14 H 4.808723 6.106064 7.218925 7.974595 8.939113 15 H 4.798418 6.079132 7.170773 7.613772 8.613850 16 H 3.983344 4.970832 6.296083 6.757646 7.840904 17 H 3.995056 5.002962 6.349940 7.159142 8.194502 18 H 1.081672 2.130308 2.789677 3.575862 4.435875 19 C 2.914955 2.418315 1.463828 2.403819 2.641980 20 H 2.899788 2.824736 2.151045 2.679869 3.001126 21 H 2.937021 2.629011 2.098696 3.352112 3.644364 22 H 3.982490 3.326670 2.086498 2.653936 2.422082 23 H 2.082740 1.087395 2.098921 2.797859 3.713719 6 7 8 9 10 6 H 0.000000 7 H 1.776597 0.000000 8 C 4.578481 4.440352 0.000000 9 O 4.771829 5.051810 1.211244 0.000000 10 O 5.646498 5.168704 1.355974 2.258525 0.000000 11 C 6.782503 6.455207 2.375287 2.665739 1.444943 12 C 7.920218 7.322719 3.650288 4.148712 2.389317 13 H 8.804633 8.301454 4.491463 4.772778 3.342203 14 H 8.251510 7.559947 3.937945 4.573488 2.654411 15 H 7.798886 7.031399 3.940729 4.580567 2.654392 16 H 6.634575 6.446566 2.636116 2.621812 2.071098 17 H 7.158085 7.015915 2.631480 2.609239 2.070655 18 H 4.136381 3.287659 2.187409 3.307965 2.461981 19 C 3.356105 2.683440 4.365727 5.115484 5.076325 20 H 3.694814 2.489413 4.344912 5.274005 4.805969 21 H 4.185589 3.674022 4.258018 5.002966 4.914018 22 H 3.640629 3.060489 5.430312 6.120253 6.165567 23 H 2.570661 3.314369 2.607186 2.544040 3.922141 11 12 13 14 15 11 C 0.000000 12 C 1.513349 0.000000 13 H 2.143977 1.092402 0.000000 14 H 2.160690 1.091568 1.769904 0.000000 15 H 2.160849 1.091578 1.769939 1.770851 0.000000 16 H 1.091567 2.172767 2.510840 3.079278 2.522472 17 H 1.091468 2.172957 2.511344 2.522256 3.079491 18 H 3.906330 4.623359 5.675841 4.577411 4.592628 19 C 6.490196 7.311744 8.353690 7.185186 7.291848 20 H 6.250172 6.894269 7.968081 6.762550 6.737036 21 H 6.284416 7.082890 8.106796 6.829480 7.198453 22 H 7.579800 8.391920 9.439017 8.247501 8.344868 23 H 4.924694 6.250638 7.063270 6.514043 6.450112 16 17 18 19 20 16 H 0.000000 17 H 1.762028 0.000000 18 H 4.377779 4.361205 0.000000 19 C 6.881353 6.768066 2.707378 0.000000 20 H 6.655446 6.680404 2.347309 1.100687 0.000000 21 H 6.812987 6.423190 2.713097 1.089588 1.780701 22 H 7.951240 7.848769 3.779379 1.091350 1.771642 23 H 4.928312 5.010784 3.068840 3.360584 3.869989 21 22 23 21 H 0.000000 22 H 1.770515 0.000000 23 H 3.540774 4.138464 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3870565 0.4972867 0.4652839 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2893957394 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.02D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000552 0.000577 0.000197 Rot= 1.000000 -0.000076 -0.000046 -0.000137 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.908177046 A.U. after 8 cycles NFock= 8 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008359318 -0.006641616 -0.005512835 2 6 -0.010679656 0.013105160 0.008349223 3 7 -0.004048644 -0.013385918 -0.002181139 4 6 0.006349609 0.006903770 -0.000729255 5 1 0.000002344 -0.000001030 0.000007343 6 1 0.000001033 -0.000000571 0.000002694 7 1 0.000010082 -0.000000787 -0.000000367 8 6 0.000014916 -0.000007234 0.000029768 9 8 -0.000002655 0.000012730 -0.000013903 10 8 -0.000007934 -0.000005734 0.000003171 11 6 0.000004053 -0.000000489 -0.000016207 12 6 -0.000000548 0.000001905 0.000004424 13 1 0.000000106 -0.000002008 -0.000000981 14 1 0.000001336 0.000000015 0.000001993 15 1 -0.000003623 -0.000001787 0.000000024 16 1 -0.000000310 -0.000003588 0.000006125 17 1 0.000000485 0.000002214 -0.000002377 18 1 -0.000016127 0.000021598 -0.000004365 19 6 0.000008380 -0.000019224 0.000031871 20 1 0.000024513 0.000007287 0.000012296 21 1 0.000007576 0.000008737 -0.000005755 22 1 0.000007934 0.000006481 -0.000000255 23 1 -0.000032188 0.000000087 0.000018508 ------------------------------------------------------------------- Cartesian Forces: Max 0.013385918 RMS 0.003380979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011457268 RMS 0.001689373 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 23 out of 31 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 1 2 3 4 DE= -2.29D-07 DEPred=-7.08D-07 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.18D-02 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00393 0.00552 0.00573 0.00757 Eigenvalues --- 0.01702 0.01890 0.02154 0.02504 0.02738 Eigenvalues --- 0.05338 0.05528 0.05675 0.05823 0.06805 Eigenvalues --- 0.07266 0.07370 0.07486 0.07686 0.10948 Eigenvalues --- 0.11810 0.12803 0.13630 0.13903 0.14682 Eigenvalues --- 0.15275 0.16001 0.16062 0.16261 0.16597 Eigenvalues --- 0.17069 0.17748 0.18608 0.19735 0.20620 Eigenvalues --- 0.21680 0.22523 0.23589 0.27044 0.28305 Eigenvalues --- 0.30468 0.32533 0.32864 0.33317 0.34125 Eigenvalues --- 0.34370 0.34517 0.34550 0.34593 0.34627 Eigenvalues --- 0.34678 0.34873 0.35116 0.35423 0.36020 Eigenvalues --- 0.36318 0.37607 0.38245 0.47957 0.51963 Eigenvalues --- 0.60018 0.892311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.50810728D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61190 0.37149 0.01661 Iteration 1 RMS(Cart)= 0.00106198 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53260 0.00004 0.00012 -0.00001 0.00011 2.53270 R2 2.78165 -0.00001 -0.00008 0.00000 -0.00008 2.78158 R3 2.04406 -0.00001 -0.00000 -0.00001 -0.00001 2.04405 R4 2.65551 -0.00002 -0.00022 -0.00006 -0.00028 2.65523 R5 2.05488 -0.00002 0.00001 -0.00003 -0.00001 2.05486 R6 2.77280 0.00004 -0.00002 -0.00002 -0.00004 2.77276 R7 2.76623 0.00001 0.00002 -0.00004 -0.00003 2.76621 R8 2.06214 0.00001 0.00003 -0.00001 0.00002 2.06217 R9 2.06252 -0.00000 0.00002 -0.00002 -0.00001 2.06251 R10 2.07779 -0.00001 -0.00002 0.00000 -0.00001 2.07778 R11 2.28892 0.00002 0.00002 0.00001 0.00003 2.28895 R12 2.56242 0.00001 0.00008 -0.00002 0.00006 2.56248 R13 2.73055 0.00001 -0.00005 0.00005 0.00000 2.73055 R14 2.85982 -0.00000 0.00001 -0.00001 0.00000 2.85982 R15 2.06276 -0.00000 0.00001 -0.00001 -0.00000 2.06276 R16 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R17 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R18 2.06276 -0.00000 -0.00000 0.00000 0.00000 2.06276 R19 2.06278 0.00000 0.00001 -0.00000 0.00001 2.06279 R20 2.08000 -0.00002 0.00000 -0.00005 -0.00005 2.07995 R21 2.05902 0.00000 -0.00002 0.00002 -0.00000 2.05902 R22 2.06235 0.00000 -0.00000 0.00002 0.00002 2.06237 A1 2.09574 -0.00002 -0.00009 0.00001 -0.00009 2.09565 A2 2.14389 0.00002 0.00014 -0.00005 0.00009 2.14398 A3 2.04285 -0.00000 -0.00004 0.00004 0.00000 2.04285 A4 2.22352 0.00034 0.00043 -0.00016 0.00027 2.22379 A5 2.05596 0.00076 -0.00035 0.00006 -0.00028 2.05568 A6 1.99159 -0.00028 -0.00020 0.00008 -0.00012 1.99147 A7 1.94987 -0.00075 0.00027 0.00043 0.00070 1.95058 A8 2.00501 -0.00074 0.00050 0.00010 0.00060 2.00561 A9 1.92317 0.00451 0.00025 0.00003 0.00027 1.92344 A10 1.90934 0.00000 -0.00007 0.00008 0.00001 1.90935 A11 1.92105 0.00000 0.00008 -0.00004 0.00004 1.92108 A12 1.94416 -0.00000 -0.00005 0.00003 -0.00002 1.94414 A13 1.89186 -0.00000 0.00005 -0.00003 0.00002 1.89188 A14 1.90529 -0.00000 0.00001 -0.00006 -0.00005 1.90524 A15 1.89129 0.00000 -0.00002 0.00003 0.00001 1.89130 A16 2.20398 0.00001 0.00009 -0.00003 0.00006 2.20404 A17 1.93008 0.00001 -0.00003 0.00005 0.00002 1.93010 A18 2.14897 -0.00001 -0.00006 -0.00002 -0.00008 2.14890 A19 2.02392 -0.00001 -0.00003 -0.00001 -0.00004 2.02388 A20 1.87998 -0.00000 -0.00000 -0.00001 -0.00001 1.87997 A21 1.89674 -0.00000 -0.00003 0.00000 -0.00002 1.89671 A22 1.89623 0.00000 0.00005 -0.00003 0.00002 1.89625 A23 1.95527 0.00000 -0.00004 0.00002 -0.00001 1.95526 A24 1.95565 0.00000 0.00002 -0.00000 0.00002 1.95566 A25 1.87860 0.00000 -0.00001 0.00001 0.00000 1.87861 A26 1.91415 0.00000 -0.00000 0.00001 0.00001 1.91415 A27 1.93824 -0.00000 -0.00001 -0.00001 -0.00002 1.93822 A28 1.93845 0.00000 0.00002 0.00000 0.00002 1.93847 A29 1.88969 0.00000 0.00000 -0.00000 -0.00000 1.88969 A30 1.88973 -0.00000 -0.00000 0.00000 -0.00000 1.88973 A31 1.89222 -0.00000 -0.00000 0.00000 -0.00000 1.89222 A32 1.97681 0.00001 0.00008 0.00000 0.00008 1.97689 A33 1.91436 -0.00001 -0.00015 0.00006 -0.00009 1.91427 A34 1.89560 -0.00001 -0.00001 -0.00008 -0.00009 1.89551 A35 1.89856 0.00001 0.00001 0.00007 0.00008 1.89865 A36 1.88222 -0.00000 -0.00006 0.00008 0.00002 1.88224 A37 1.89450 0.00000 0.00014 -0.00013 0.00001 1.89451 D1 3.08501 0.00298 -0.00026 0.00002 -0.00024 3.08477 D2 0.12079 -0.00297 0.00058 0.00017 0.00074 0.12154 D3 -0.09844 0.00299 0.00005 -0.00010 -0.00005 -0.09849 D4 -3.06266 -0.00297 0.00089 0.00004 0.00093 -3.06172 D5 0.03775 0.00000 0.00028 -0.00037 -0.00009 0.03766 D6 -3.08559 0.00000 0.00026 -0.00036 -0.00009 -3.08568 D7 -3.06436 -0.00000 -0.00002 -0.00026 -0.00027 -3.06463 D8 0.09549 -0.00001 -0.00003 -0.00024 -0.00027 0.09521 D9 -1.67552 -0.01146 -0.00000 0.00000 -0.00000 -1.67552 D10 0.53158 -0.00648 0.00100 0.00049 0.00149 0.53307 D11 1.29422 -0.00560 -0.00083 -0.00015 -0.00097 1.29325 D12 -2.78186 -0.00062 0.00017 0.00035 0.00052 -2.78134 D13 -2.98687 0.00104 0.00042 0.00033 0.00075 -2.98612 D14 -0.90992 0.00104 0.00049 0.00031 0.00080 -0.90912 D15 1.18832 0.00104 0.00049 0.00034 0.00082 1.18914 D16 1.04529 -0.00104 -0.00066 -0.00017 -0.00083 1.04445 D17 3.12224 -0.00104 -0.00060 -0.00019 -0.00078 3.12146 D18 -1.06271 -0.00104 -0.00060 -0.00017 -0.00076 -1.06347 D19 -1.22771 -0.00114 -0.00179 -0.00013 -0.00191 -1.22963 D20 0.89693 -0.00113 -0.00182 0.00001 -0.00182 0.89512 D21 2.96489 -0.00114 -0.00176 -0.00017 -0.00192 2.96297 D22 0.99303 0.00112 -0.00079 0.00057 -0.00022 0.99281 D23 3.11768 0.00113 -0.00083 0.00070 -0.00013 3.11755 D24 -1.09755 0.00112 -0.00076 0.00053 -0.00023 -1.09778 D25 3.11749 0.00000 0.00004 0.00004 0.00008 3.11758 D26 -0.00653 0.00000 0.00002 0.00006 0.00008 -0.00645 D27 3.13659 0.00000 -0.00025 0.00019 -0.00007 3.13653 D28 -1.02474 -0.00000 -0.00031 0.00021 -0.00010 -1.02484 D29 1.01458 -0.00000 -0.00031 0.00021 -0.00009 1.01449 D30 3.14146 -0.00000 -0.00016 0.00025 0.00009 3.14156 D31 -1.05380 -0.00000 -0.00016 0.00025 0.00009 -1.05372 D32 1.05336 -0.00000 -0.00016 0.00025 0.00008 1.05344 D33 1.05645 0.00000 -0.00010 0.00024 0.00013 1.05658 D34 -3.13882 0.00000 -0.00011 0.00023 0.00013 -3.13869 D35 -1.03165 0.00000 -0.00011 0.00023 0.00012 -1.03153 D36 -1.05711 0.00000 -0.00008 0.00020 0.00012 -1.05699 D37 1.03081 0.00000 -0.00009 0.00020 0.00012 1.03092 D38 3.13797 0.00000 -0.00009 0.00020 0.00011 3.13808 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004601 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-2.533416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202388 -0.026210 0.001782 2 6 0 1.157468 0.615346 0.689167 3 7 0 1.692302 0.262669 1.939703 4 6 0 1.039081 0.988419 3.034923 5 1 0 1.582903 0.808849 3.963817 6 1 0 1.048769 2.060760 2.831896 7 1 0 -0.005495 0.669118 3.160757 8 6 0 -0.289980 0.528278 -1.269731 9 8 0 0.110508 1.531962 -1.816886 10 8 0 -1.297387 -0.233231 -1.763677 11 6 0 -1.889687 0.225477 -2.999245 12 6 0 -2.977071 -0.755508 -3.380680 13 1 0 -3.447892 -0.438089 -4.313909 14 1 0 -2.568029 -1.756898 -3.527052 15 1 0 -3.747346 -0.807047 -2.608949 16 1 0 -2.282124 1.232465 -2.845994 17 1 0 -1.108466 0.287090 -3.758986 18 1 0 -0.212780 -0.973350 0.318895 19 6 0 1.705310 -1.173626 2.221904 20 1 0 0.701927 -1.592001 2.394070 21 1 0 2.170013 -1.706291 1.392737 22 1 0 2.298543 -1.346354 3.121518 23 1 0 1.461795 1.598173 0.337248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340250 0.000000 3 N 2.461470 1.405087 0.000000 4 C 3.305975 2.378186 1.467282 0.000000 5 H 4.277951 3.307835 2.099361 1.091252 0.000000 6 H 3.616815 2.586953 2.107907 1.091434 1.770260 7 H 3.241268 2.732056 2.130420 1.099512 1.785340 8 C 1.471947 2.437204 3.781595 4.528596 5.565647 9 O 2.396642 2.866463 4.269091 4.969682 6.008940 10 O 2.325732 3.572512 4.785310 5.475224 6.495090 11 C 3.666917 4.800160 6.101249 6.750625 7.802783 12 C 4.699136 5.961317 7.151657 7.767285 8.785340 13 H 5.667396 6.881121 8.125289 8.727725 9.766498 14 H 4.808654 6.106010 7.219036 7.975432 8.940157 15 H 4.798543 6.079306 7.171074 7.614911 8.615330 16 H 3.983326 4.970813 6.295988 6.758339 7.841645 17 H 3.994981 5.002827 6.349800 7.159681 8.194961 18 H 1.081665 2.130407 2.790000 3.576661 4.436909 19 C 2.916210 2.418643 1.463813 2.404017 2.641865 20 H 2.902462 2.826056 2.151068 2.680099 3.000718 21 H 2.937513 2.628737 2.098615 3.352200 3.644322 22 H 3.983641 3.326657 2.086424 2.654224 2.422087 23 H 2.082609 1.087387 2.098705 2.797845 3.713448 6 7 8 9 10 6 H 0.000000 7 H 1.776594 0.000000 8 C 4.578656 4.441845 0.000000 9 O 4.771911 5.053205 1.211260 0.000000 10 O 5.646781 5.170423 1.356005 2.258519 0.000000 11 C 6.782698 6.456982 2.375283 2.665644 1.444943 12 C 7.920533 7.324630 3.650297 4.148628 2.389311 13 H 8.804927 8.303411 4.491469 4.772676 3.342203 14 H 8.251785 7.561674 3.937897 4.573382 2.654351 15 H 7.799348 7.033492 3.940809 4.580542 2.654439 16 H 6.634708 6.448368 2.636119 2.621726 2.071082 17 H 7.158163 7.017502 2.631442 2.609092 2.070672 18 H 4.136726 3.288898 2.187368 3.307970 2.461962 19 C 3.356246 2.684027 4.366826 5.116192 5.077932 20 H 3.695220 2.490164 4.347747 5.276464 4.809405 21 H 4.185575 3.674411 4.258356 5.002952 4.914847 22 H 3.640637 3.061414 5.431184 6.120460 6.167243 23 H 2.570573 3.314857 2.606870 2.543748 3.921864 11 12 13 14 15 11 C 0.000000 12 C 1.513350 0.000000 13 H 2.143983 1.092403 0.000000 14 H 2.160680 1.091568 1.769904 0.000000 15 H 2.160864 1.091581 1.769941 1.770853 0.000000 16 H 1.091566 2.172758 2.510884 3.079264 2.522434 17 H 1.091471 2.172973 2.511322 2.522301 3.079514 18 H 3.906310 4.623376 5.675854 4.577385 4.592721 19 C 6.491678 7.313580 8.355439 7.186941 7.294037 20 H 6.253602 6.898005 7.971793 6.766054 6.741096 21 H 6.285093 7.083923 8.107712 6.830514 7.199810 22 H 7.581270 8.394031 9.440976 8.249578 8.347567 23 H 4.924319 6.250306 7.062907 6.513739 6.449830 16 17 18 19 20 16 H 0.000000 17 H 1.762033 0.000000 18 H 4.377707 4.361201 0.000000 19 C 6.882767 6.769201 2.709358 0.000000 20 H 6.658861 6.683458 2.350696 1.100661 0.000000 21 H 6.813563 6.423570 2.714414 1.089587 1.780732 22 H 7.952610 7.849661 3.781609 1.091359 1.771639 23 H 4.927850 5.010421 3.068756 3.360669 3.871062 21 22 23 21 H 0.000000 22 H 1.770525 0.000000 23 H 3.540496 4.137939 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3879526 0.4971554 0.4651951 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2674990690 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.03D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000346 -0.000216 -0.000100 Rot= 1.000000 0.000012 0.000016 0.000029 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) = -479.908177299 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008399627 -0.006650921 -0.005473703 2 6 -0.010806607 0.013164857 0.008367937 3 7 -0.003933017 -0.013405160 -0.002109711 4 6 0.006344593 0.006883100 -0.000777545 5 1 0.000001002 0.000000026 -0.000001902 6 1 0.000000833 0.000000825 -0.000000597 7 1 0.000001883 -0.000000406 -0.000001651 8 6 -0.000001080 -0.000002095 -0.000008160 9 8 0.000000192 0.000001005 0.000002600 10 8 0.000003428 -0.000001312 0.000007895 11 6 -0.000001706 0.000000412 -0.000009514 12 6 -0.000000457 0.000000072 0.000002772 13 1 0.000000385 -0.000001758 -0.000000324 14 1 0.000000528 -0.000000460 0.000001421 15 1 -0.000001180 -0.000001167 -0.000000551 16 1 -0.000000125 -0.000002120 0.000002861 17 1 -0.000001135 0.000000544 0.000000232 18 1 -0.000001222 0.000000609 0.000002541 19 6 -0.000010489 0.000014193 -0.000001308 20 1 0.000002616 -0.000000505 0.000000677 21 1 0.000002937 0.000000684 -0.000000980 22 1 0.000002468 -0.000001259 -0.000000503 23 1 -0.000003475 0.000000838 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.013405160 RMS 0.003389503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011474669 RMS 0.001691957 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 23 out of 31 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 1 2 3 4 5 DE= -2.52D-07 DEPred=-2.53D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 4.59D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00250 0.00393 0.00547 0.00568 0.00754 Eigenvalues --- 0.01724 0.01980 0.02156 0.02521 0.02789 Eigenvalues --- 0.05334 0.05526 0.05675 0.05822 0.06802 Eigenvalues --- 0.07267 0.07353 0.07480 0.07688 0.10945 Eigenvalues --- 0.11824 0.12790 0.13629 0.13816 0.14708 Eigenvalues --- 0.15187 0.16002 0.16060 0.16261 0.16603 Eigenvalues --- 0.17067 0.17718 0.18608 0.19724 0.20729 Eigenvalues --- 0.21640 0.22536 0.23499 0.27058 0.28305 Eigenvalues --- 0.30472 0.32581 0.32886 0.33277 0.34142 Eigenvalues --- 0.34343 0.34517 0.34552 0.34603 0.34627 Eigenvalues --- 0.34676 0.34872 0.35122 0.35387 0.36011 Eigenvalues --- 0.36300 0.37609 0.38343 0.47945 0.51905 Eigenvalues --- 0.60030 0.892381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.80658900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92390 0.04323 0.03058 0.00229 Iteration 1 RMS(Cart)= 0.00006523 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53270 0.00001 0.00000 0.00001 0.00001 2.53272 R2 2.78158 0.00000 -0.00000 0.00000 0.00000 2.78158 R3 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R4 2.65523 -0.00002 0.00000 -0.00005 -0.00004 2.65519 R5 2.05486 0.00000 0.00000 -0.00000 0.00000 2.05487 R6 2.77276 -0.00001 0.00000 0.00001 0.00001 2.77277 R7 2.76621 -0.00001 0.00000 -0.00003 -0.00002 2.76618 R8 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06216 R9 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R10 2.07778 -0.00000 -0.00000 -0.00001 -0.00001 2.07777 R11 2.28895 -0.00000 -0.00000 0.00000 0.00000 2.28895 R12 2.56248 -0.00000 0.00000 -0.00001 -0.00001 2.56247 R13 2.73055 0.00001 -0.00000 0.00002 0.00002 2.73057 R14 2.85982 -0.00000 0.00000 -0.00000 -0.00000 2.85981 R15 2.06276 -0.00000 0.00000 -0.00000 -0.00000 2.06276 R16 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R17 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R18 2.06276 -0.00000 -0.00000 -0.00000 -0.00000 2.06276 R19 2.06279 0.00000 0.00000 -0.00000 0.00000 2.06279 R20 2.07995 -0.00000 0.00000 -0.00001 -0.00000 2.07994 R21 2.05902 0.00000 -0.00000 0.00001 0.00001 2.05903 R22 2.06237 0.00000 -0.00000 0.00001 0.00000 2.06237 A1 2.09565 -0.00000 -0.00000 -0.00001 -0.00001 2.09564 A2 2.14398 -0.00000 0.00001 -0.00000 0.00000 2.14398 A3 2.04285 0.00000 -0.00000 0.00001 0.00001 2.04285 A4 2.22379 0.00025 0.00002 0.00001 0.00003 2.22382 A5 2.05568 0.00081 -0.00001 -0.00004 -0.00005 2.05563 A6 1.99147 -0.00023 -0.00001 0.00003 0.00002 1.99149 A7 1.95058 -0.00077 -0.00003 -0.00002 -0.00005 1.95053 A8 2.00561 -0.00079 -0.00000 -0.00002 -0.00002 2.00559 A9 1.92344 0.00454 -0.00000 -0.00002 -0.00003 1.92341 A10 1.90935 -0.00000 -0.00001 -0.00001 -0.00002 1.90933 A11 1.92108 -0.00000 0.00000 -0.00000 0.00000 1.92108 A12 1.94414 -0.00000 -0.00000 -0.00001 -0.00001 1.94413 A13 1.89188 0.00000 0.00000 0.00000 0.00001 1.89188 A14 1.90524 0.00000 0.00001 0.00001 0.00001 1.90525 A15 1.89130 0.00000 -0.00000 0.00002 0.00001 1.89131 A16 2.20404 -0.00000 0.00000 -0.00001 -0.00001 2.20403 A17 1.93010 -0.00000 -0.00000 0.00000 -0.00000 1.93010 A18 2.14890 0.00000 0.00000 0.00001 0.00001 2.14891 A19 2.02388 -0.00000 0.00000 -0.00000 -0.00000 2.02388 A20 1.87997 -0.00000 0.00000 -0.00001 -0.00001 1.87997 A21 1.89671 -0.00000 -0.00000 -0.00002 -0.00002 1.89669 A22 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A23 1.95526 0.00000 -0.00000 0.00001 0.00000 1.95526 A24 1.95566 0.00000 0.00000 0.00001 0.00001 1.95567 A25 1.87861 0.00000 -0.00000 0.00001 0.00001 1.87862 A26 1.91415 -0.00000 -0.00000 0.00000 0.00000 1.91415 A27 1.93822 -0.00000 0.00000 -0.00001 -0.00001 1.93821 A28 1.93847 0.00000 0.00000 0.00001 0.00001 1.93848 A29 1.88969 0.00000 0.00000 -0.00000 -0.00000 1.88969 A30 1.88973 -0.00000 -0.00000 -0.00000 -0.00000 1.88973 A31 1.89222 -0.00000 -0.00000 0.00000 -0.00000 1.89222 A32 1.97689 0.00000 0.00000 0.00002 0.00002 1.97691 A33 1.91427 -0.00000 -0.00001 -0.00001 -0.00001 1.91426 A34 1.89551 0.00000 0.00001 0.00001 0.00002 1.89553 A35 1.89865 0.00000 -0.00001 0.00001 0.00000 1.89865 A36 1.88224 -0.00000 -0.00001 0.00000 -0.00000 1.88224 A37 1.89451 -0.00000 0.00001 -0.00004 -0.00003 1.89448 D1 3.08477 0.00299 -0.00001 0.00009 0.00007 3.08484 D2 0.12154 -0.00299 -0.00000 0.00005 0.00005 0.12159 D3 -0.09849 0.00299 -0.00000 0.00010 0.00010 -0.09840 D4 -3.06172 -0.00299 0.00001 0.00007 0.00008 -3.06165 D5 0.03766 -0.00000 0.00003 -0.00007 -0.00004 0.03762 D6 -3.08568 0.00000 0.00003 -0.00006 -0.00003 -3.08571 D7 -3.06463 -0.00000 0.00002 -0.00008 -0.00006 -3.06469 D8 0.09521 0.00000 0.00002 -0.00007 -0.00005 0.09516 D9 -1.67552 -0.01147 0.00000 0.00000 -0.00000 -1.67552 D10 0.53307 -0.00651 -0.00003 -0.00007 -0.00010 0.53298 D11 1.29325 -0.00559 -0.00001 0.00002 0.00001 1.29327 D12 -2.78134 -0.00063 -0.00004 -0.00004 -0.00008 -2.78142 D13 -2.98612 0.00101 -0.00003 -0.00007 -0.00010 -2.98622 D14 -0.90912 0.00101 -0.00002 -0.00008 -0.00010 -0.90922 D15 1.18914 0.00101 -0.00003 -0.00007 -0.00009 1.18905 D16 1.04445 -0.00101 0.00001 -0.00002 -0.00001 1.04444 D17 3.12146 -0.00101 0.00001 -0.00003 -0.00002 3.12144 D18 -1.06347 -0.00101 0.00001 -0.00001 -0.00000 -1.06347 D19 -1.22963 -0.00111 0.00001 0.00000 0.00001 -1.22961 D20 0.89512 -0.00111 -0.00000 0.00002 0.00002 0.89513 D21 2.96297 -0.00111 0.00001 -0.00002 -0.00001 2.96296 D22 0.99281 0.00111 -0.00004 -0.00005 -0.00010 0.99271 D23 3.11755 0.00111 -0.00005 -0.00004 -0.00009 3.11746 D24 -1.09778 0.00111 -0.00004 -0.00008 -0.00012 -1.09790 D25 3.11758 -0.00000 -0.00000 0.00000 0.00000 3.11758 D26 -0.00645 0.00000 -0.00000 0.00001 0.00001 -0.00644 D27 3.13653 0.00000 -0.00002 0.00002 0.00000 3.13653 D28 -1.02484 0.00000 -0.00002 0.00001 -0.00001 -1.02485 D29 1.01449 -0.00000 -0.00002 0.00001 -0.00001 1.01448 D30 3.14156 0.00000 -0.00002 0.00012 0.00010 -3.14153 D31 -1.05372 -0.00000 -0.00002 0.00011 0.00009 -1.05363 D32 1.05344 -0.00000 -0.00002 0.00011 0.00009 1.05354 D33 1.05658 0.00000 -0.00002 0.00014 0.00012 1.05671 D34 -3.13869 0.00000 -0.00002 0.00013 0.00012 -3.13858 D35 -1.03153 0.00000 -0.00002 0.00014 0.00012 -1.03141 D36 -1.05699 0.00000 -0.00002 0.00012 0.00010 -1.05688 D37 1.03092 0.00000 -0.00002 0.00011 0.00009 1.03102 D38 3.13808 0.00000 -0.00002 0.00011 0.00010 3.13818 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.103948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3402 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4719 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4673 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4638 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2113 -DE/DX = 0.0 ! ! R12 R(8,10) 1.356 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4449 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5133 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0916 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0915 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0916 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1007 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0896 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.072 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.8408 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.0466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4137 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 117.7819 -DE/DX = 0.0008 ! ! A6 A(3,2,23) 114.1027 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 111.7598 -DE/DX = -0.0008 ! ! A8 A(2,3,19) 114.9131 -DE/DX = -0.0008 ! ! A9 A(4,3,19) 110.2049 -DE/DX = 0.0045 ! ! A10 A(3,4,5) 109.3976 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.07 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.3912 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3967 -DE/DX = 0.0 ! ! A14 A(5,4,7) 109.1622 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3634 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.2821 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5866 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.1227 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9596 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7146 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.6737 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.6468 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0279 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0512 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6363 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6729 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0519 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0659 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2713 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2737 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4161 -DE/DX = 0.0 ! ! A32 A(3,19,20) 113.2673 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.6796 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.6047 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.7845 -DE/DX = 0.0 ! ! A36 A(20,19,22) 107.8444 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.5472 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.7441 -DE/DX = 0.003 ! ! D2 D(8,1,2,23) 6.9636 -DE/DX = -0.003 ! ! D3 D(18,1,2,3) -5.6433 -DE/DX = 0.003 ! ! D4 D(18,1,2,23) -175.4238 -DE/DX = -0.003 ! ! D5 D(2,1,8,9) 2.1577 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -176.7967 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -175.5902 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 5.4554 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -96.0001 -DE/DX = -0.0115 ! ! D10 D(1,2,3,19) 30.5428 -DE/DX = -0.0065 ! ! D11 D(23,2,3,4) 74.098 -DE/DX = -0.0056 ! ! D12 D(23,2,3,19) -159.359 -DE/DX = -0.0006 ! ! D13 D(2,3,4,5) -171.0921 -DE/DX = 0.001 ! ! D14 D(2,3,4,6) -52.0887 -DE/DX = 0.001 ! ! D15 D(2,3,4,7) 68.1328 -DE/DX = 0.001 ! ! D16 D(19,3,4,5) 59.8428 -DE/DX = -0.001 ! ! D17 D(19,3,4,6) 178.8462 -DE/DX = -0.001 ! ! D18 D(19,3,4,7) -60.9324 -DE/DX = -0.001 ! ! D19 D(2,3,19,20) -70.4523 -DE/DX = -0.0011 ! ! D20 D(2,3,19,21) 51.2864 -DE/DX = -0.0011 ! ! D21 D(2,3,19,22) 169.7657 -DE/DX = -0.0011 ! ! D22 D(4,3,19,20) 56.8837 -DE/DX = 0.0011 ! ! D23 D(4,3,19,21) 178.6225 -DE/DX = 0.0011 ! ! D24 D(4,3,19,22) -62.8982 -DE/DX = 0.0011 ! ! D25 D(1,8,10,11) 178.6239 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.3696 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.7097 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.7189 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.1259 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -180.0019 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3735 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3578 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.5379 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8337 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1024 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.5609 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0675 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04643411 RMS(Int)= 0.01543410 Iteration 2 RMS(Cart)= 0.00269010 RMS(Int)= 0.01539965 Iteration 3 RMS(Cart)= 0.00002132 RMS(Int)= 0.01539964 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.01539964 Iteration 1 RMS(Cart)= 0.02559508 RMS(Int)= 0.00805016 Iteration 2 RMS(Cart)= 0.01343107 RMS(Int)= 0.00899157 Iteration 3 RMS(Cart)= 0.00701585 RMS(Int)= 0.01010416 Iteration 4 RMS(Cart)= 0.00365607 RMS(Int)= 0.01080102 Iteration 5 RMS(Cart)= 0.00190287 RMS(Int)= 0.01118891 Iteration 6 RMS(Cart)= 0.00098974 RMS(Int)= 0.01139670 Iteration 7 RMS(Cart)= 0.00051462 RMS(Int)= 0.01150628 Iteration 8 RMS(Cart)= 0.00026753 RMS(Int)= 0.01156364 Iteration 9 RMS(Cart)= 0.00013907 RMS(Int)= 0.01159356 Iteration 10 RMS(Cart)= 0.00007229 RMS(Int)= 0.01160915 Iteration 11 RMS(Cart)= 0.00003757 RMS(Int)= 0.01161726 Iteration 12 RMS(Cart)= 0.00001953 RMS(Int)= 0.01162147 Iteration 13 RMS(Cart)= 0.00001015 RMS(Int)= 0.01162366 Iteration 14 RMS(Cart)= 0.00000528 RMS(Int)= 0.01162480 Iteration 15 RMS(Cart)= 0.00000274 RMS(Int)= 0.01162540 Iteration 16 RMS(Cart)= 0.00000143 RMS(Int)= 0.01162570 Iteration 17 RMS(Cart)= 0.00000074 RMS(Int)= 0.01162586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240326 -0.020141 -0.013138 2 6 0 1.233567 0.598982 0.640095 3 7 0 1.724585 0.293381 1.920779 4 6 0 0.935884 0.919600 2.989059 5 1 0 1.437083 0.767024 3.946469 6 1 0 0.851249 1.993696 2.812357 7 1 0 -0.078085 0.495743 3.040379 8 6 0 -0.244810 0.514902 -1.295733 9 8 0 0.192907 1.481055 -1.880943 10 8 0 -1.292930 -0.215341 -1.751012 11 6 0 -1.881727 0.229810 -2.993215 12 6 0 -3.018076 -0.712284 -3.327750 13 1 0 -3.487483 -0.404054 -4.264769 14 1 0 -2.657074 -1.735735 -3.446288 15 1 0 -3.778732 -0.703364 -2.544676 16 1 0 -2.225789 1.258297 -2.868088 17 1 0 -1.109553 0.230910 -3.764828 18 1 0 -0.212859 -0.936581 0.340533 19 6 0 1.776312 -1.130409 2.257324 20 1 0 0.781111 -1.583561 2.383686 21 1 0 2.312454 -1.672568 1.478551 22 1 0 2.318788 -1.246512 3.197510 23 1 0 1.527599 1.577149 0.267003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340357 0.000000 3 N 2.457916 1.405219 0.000000 4 C 3.221816 2.389360 1.468135 0.000000 5 H 4.210741 3.316891 2.100099 1.091382 0.000000 6 H 3.523094 2.609620 2.109194 1.091819 1.770349 7 H 3.113116 2.737235 2.131683 1.100192 1.786149 8 C 1.471964 2.437232 3.778033 4.462876 5.511171 9 O 2.396776 2.866472 4.267282 4.958243 6.001379 10 O 2.325765 3.572633 4.779774 5.359475 6.393692 11 C 3.666940 4.800239 6.095643 6.648485 7.711181 12 C 4.699244 5.961517 7.145015 7.628821 8.657427 13 H 5.667479 6.881286 8.118686 8.598619 9.646098 14 H 4.808816 6.106269 7.219533 7.834146 8.813557 15 H 4.798782 6.079640 7.156835 7.448748 8.455870 16 H 3.983324 4.970834 6.282496 6.664613 7.752172 17 H 3.995045 5.002903 6.353138 7.090353 8.138604 18 H 1.081814 2.130690 2.786337 3.432158 4.315942 19 C 2.957524 2.429155 1.463939 2.333301 2.562916 20 H 2.912300 2.829897 2.151125 2.579970 2.897903 21 H 3.041277 2.650839 2.099075 3.300896 3.578897 22 H 4.016497 3.335255 2.086718 2.578356 2.322213 23 H 2.070480 1.087411 2.102816 2.862182 3.768682 6 7 8 9 10 6 H 0.000000 7 H 1.777504 0.000000 8 C 4.501620 4.339358 0.000000 9 O 4.766895 5.026300 1.211412 0.000000 10 O 5.504697 4.993888 1.356131 2.258839 0.000000 11 C 6.654707 6.303024 2.375336 2.665871 1.444961 12 C 7.745639 7.117299 3.650490 4.149023 2.389389 13 H 8.640574 8.111647 4.491612 4.773000 3.342252 14 H 8.086262 7.328543 3.938182 4.573886 2.654515 15 H 7.576851 6.806283 3.941146 4.581064 2.654671 16 H 6.502033 6.332780 2.636136 2.621863 2.071158 17 H 7.086009 6.888027 2.631514 2.609269 2.070803 18 H 3.978538 3.059230 2.187508 3.308257 2.461971 19 C 3.305123 2.587728 4.406382 5.143168 5.130727 20 H 3.603533 2.343708 4.358231 5.284403 4.823836 21 H 4.166012 3.585465 4.361339 5.071885 5.054936 22 H 3.577844 2.967347 5.464783 6.144077 6.212543 23 H 2.666418 3.382200 2.590742 2.530674 3.903946 11 12 13 14 15 11 C 0.000000 12 C 1.513520 0.000000 13 H 2.144082 1.092407 0.000000 14 H 2.160974 1.091708 1.769990 0.000000 15 H 2.161164 1.091733 1.770065 1.771104 0.000000 16 H 1.091705 2.173062 2.511175 3.079700 2.522765 17 H 1.091623 2.173272 2.511508 2.522693 3.079960 18 H 3.906337 4.623402 5.675874 4.577428 4.592850 19 C 6.542141 7.372519 8.412659 7.249313 7.355277 20 H 6.268180 6.914726 7.988371 6.769998 6.771681 21 H 6.419259 7.241354 8.260394 6.996731 7.363984 22 H 7.625545 8.446688 9.492530 8.314963 8.393299 23 H 4.905899 6.231124 7.043662 6.501940 6.423662 16 17 18 19 20 16 H 0.000000 17 H 1.762286 0.000000 18 H 4.377742 4.361317 0.000000 19 C 6.927668 6.815257 2.769199 0.000000 20 H 6.685711 6.683647 2.362421 1.100791 0.000000 21 H 6.933894 6.544187 2.866002 1.089896 1.781068 22 H 7.982401 7.900029 3.829832 1.091654 1.772107 23 H 4.900856 5.002259 3.058339 3.369585 3.876554 21 22 23 21 H 0.000000 22 H 1.770984 0.000000 23 H 3.555911 4.145710 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3497859 0.4987289 0.4695242 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.9270668160 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.98D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.028085 0.001247 -0.014298 Rot= 0.999976 0.003959 -0.000590 0.005610 Ang= 0.79 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) = -479.901796813 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010200106 -0.008597384 -0.004831703 2 6 -0.020858582 0.017943405 0.007442975 3 7 -0.001556676 -0.019014655 0.010676160 4 6 0.004038821 0.017092389 -0.002595510 5 1 0.000066940 0.000053279 -0.000573274 6 1 -0.000524437 0.000329169 0.000787051 7 1 0.000274572 0.000205057 -0.000302290 8 6 -0.000575316 0.000492416 -0.002003276 9 8 -0.000287112 -0.000774237 0.000729933 10 8 0.000554896 0.000238550 0.000447218 11 6 -0.000221566 0.000059944 -0.000268917 12 6 0.000016519 -0.000032369 0.000071762 13 1 0.000015650 0.000001540 0.000021775 14 1 -0.000024095 0.000098547 0.000012593 15 1 0.000075464 0.000007076 -0.000078138 16 1 0.000041945 -0.000095132 0.000008474 17 1 -0.000049595 -0.000013744 0.000116935 18 1 0.000183608 -0.000476318 -0.000155489 19 6 0.004456844 -0.005144797 -0.007869412 20 1 0.000149854 -0.000075044 -0.000157319 21 1 0.000124695 -0.001135082 0.000157549 22 1 -0.000058050 0.000063751 -0.000637304 23 1 0.003955515 -0.001226360 -0.000999794 ------------------------------------------------------------------- Cartesian Forces: Max 0.020858582 RMS 0.005307215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019473838 RMS 0.003326363 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00393 0.00547 0.00568 0.00754 Eigenvalues --- 0.01728 0.01983 0.02157 0.02555 0.02783 Eigenvalues --- 0.05333 0.05526 0.05675 0.05823 0.06802 Eigenvalues --- 0.07267 0.07348 0.07475 0.07688 0.10944 Eigenvalues --- 0.11770 0.12750 0.13623 0.13725 0.14442 Eigenvalues --- 0.15126 0.16001 0.16059 0.16260 0.16550 Eigenvalues --- 0.16949 0.17641 0.18604 0.19718 0.20656 Eigenvalues --- 0.21633 0.22513 0.23453 0.27053 0.28305 Eigenvalues --- 0.30472 0.32561 0.32874 0.33270 0.34144 Eigenvalues --- 0.34342 0.34516 0.34552 0.34602 0.34627 Eigenvalues --- 0.34675 0.34872 0.35121 0.35387 0.36003 Eigenvalues --- 0.36300 0.37554 0.38337 0.47943 0.51876 Eigenvalues --- 0.60030 0.892381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87794734D-03 EMin= 2.50118906D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04760779 RMS(Int)= 0.00121505 Iteration 2 RMS(Cart)= 0.00164611 RMS(Int)= 0.00021048 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00021048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021048 Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00001122 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00001200 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001243 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001267 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 -0.00027 0.00000 -0.00603 -0.00603 2.52688 R2 2.78161 0.00097 0.00000 0.00556 0.00556 2.78717 R3 2.04433 0.00028 0.00000 0.00089 0.00089 2.04522 R4 2.65548 0.00363 0.00000 0.02499 0.02499 2.68047 R5 2.05491 0.00031 0.00000 0.00048 0.00048 2.05539 R6 2.77437 0.00352 0.00000 0.00088 0.00088 2.77526 R7 2.76644 0.00433 0.00000 0.00598 0.00598 2.77242 R8 2.06241 -0.00048 0.00000 0.00032 0.00032 2.06273 R9 2.06324 0.00024 0.00000 -0.00048 -0.00048 2.06276 R10 2.07906 -0.00035 0.00000 -0.00025 -0.00025 2.07881 R11 2.28924 -0.00107 0.00000 -0.00212 -0.00212 2.28711 R12 2.56272 -0.00057 0.00000 -0.00228 -0.00228 2.56044 R13 2.73058 0.00017 0.00000 0.00083 0.00083 2.73141 R14 2.86014 -0.00012 0.00000 -0.00052 -0.00052 2.85962 R15 2.06302 -0.00010 0.00000 -0.00029 -0.00029 2.06274 R16 2.06287 -0.00012 0.00000 -0.00032 -0.00032 2.06255 R17 2.06435 -0.00002 0.00000 -0.00009 -0.00009 2.06426 R18 2.06303 -0.00010 0.00000 -0.00028 -0.00028 2.06274 R19 2.06308 -0.00011 0.00000 -0.00036 -0.00036 2.06272 R20 2.08019 -0.00012 0.00000 0.00014 0.00014 2.08033 R21 2.05960 0.00051 0.00000 -0.00056 -0.00056 2.05905 R22 2.06293 -0.00058 0.00000 -0.00016 -0.00016 2.06276 A1 2.09554 0.00058 0.00000 0.00483 0.00483 2.10036 A2 2.14408 -0.00027 0.00000 -0.00165 -0.00165 2.14243 A3 2.04286 -0.00031 0.00000 -0.00310 -0.00310 2.03976 A4 2.21761 0.00104 0.00000 -0.00016 -0.00127 2.21634 A5 2.03606 0.00284 0.00000 0.02026 0.01919 2.05525 A6 1.99746 -0.00177 0.00000 0.00060 -0.00056 1.99690 A7 1.96349 -0.00681 0.00000 -0.02655 -0.02630 1.93719 A8 2.01903 -0.00790 0.00000 -0.02679 -0.02659 1.99244 A9 1.84060 0.01947 0.00000 0.07486 0.07500 1.91560 A10 1.90920 -0.00061 0.00000 -0.00255 -0.00255 1.90666 A11 1.92143 0.00155 0.00000 0.00008 0.00008 1.92151 A12 1.94413 -0.00042 0.00000 0.00477 0.00477 1.94890 A13 1.89136 -0.00039 0.00000 -0.00100 -0.00100 1.89036 A14 1.90547 0.00034 0.00000 -0.00027 -0.00027 1.90520 A15 1.89137 -0.00049 0.00000 -0.00116 -0.00116 1.89021 A16 2.20402 -0.00022 0.00000 -0.00104 -0.00104 2.20298 A17 1.93000 -0.00010 0.00000 -0.00095 -0.00095 1.92905 A18 2.14902 0.00032 0.00000 0.00201 0.00201 2.15104 A19 2.02379 0.00008 0.00000 0.00036 0.00036 2.02414 A20 1.87989 0.00005 0.00000 0.00033 0.00033 1.88022 A21 1.89665 -0.00002 0.00000 -0.00017 -0.00017 1.89649 A22 1.89625 -0.00005 0.00000 -0.00087 -0.00087 1.89538 A23 1.95532 -0.00000 0.00000 0.00036 0.00036 1.95568 A24 1.95571 0.00002 0.00000 0.00014 0.00014 1.95585 A25 1.87864 0.00001 0.00000 0.00015 0.00015 1.87879 A26 1.91408 -0.00001 0.00000 -0.00024 -0.00024 1.91384 A27 1.93827 -0.00001 0.00000 0.00035 0.00035 1.93863 A28 1.93851 -0.00000 0.00000 -0.00035 -0.00035 1.93817 A29 1.88964 0.00001 0.00000 0.00006 0.00006 1.88970 A30 1.88973 0.00001 0.00000 -0.00002 -0.00002 1.88971 A31 1.89224 0.00001 0.00000 0.00020 0.00020 1.89244 A32 1.97666 -0.00010 0.00000 0.00586 0.00586 1.98252 A33 1.91444 0.00148 0.00000 -0.00045 -0.00046 1.91398 A34 1.89546 -0.00028 0.00000 -0.00221 -0.00221 1.89325 A35 1.89862 -0.00066 0.00000 -0.00032 -0.00033 1.89829 A36 1.88243 0.00009 0.00000 -0.00251 -0.00251 1.87992 A37 1.89446 -0.00058 0.00000 -0.00061 -0.00061 1.89385 D1 3.03103 0.00445 0.00000 0.03389 0.03418 3.06521 D2 0.17538 -0.00450 0.00000 -0.05697 -0.05726 0.11812 D3 -0.15221 0.00420 0.00000 0.03599 0.03628 -0.11593 D4 -3.00786 -0.00475 0.00000 -0.05487 -0.05516 -3.06301 D5 0.03762 -0.00018 0.00000 0.00455 0.00455 0.04217 D6 -3.08571 -0.00004 0.00000 0.00275 0.00275 -3.08296 D7 -3.06469 0.00005 0.00000 0.00255 0.00255 -3.06214 D8 0.09516 0.00019 0.00000 0.00075 0.00075 0.09591 D9 -1.46608 -0.01778 0.00000 0.00000 0.00000 -1.46608 D10 0.65077 -0.00308 0.00000 0.05897 0.05914 0.70991 D11 1.39494 -0.00836 0.00000 0.09191 0.09161 1.48656 D12 -2.77139 0.00633 0.00000 0.15088 0.15075 -2.62065 D13 -3.00468 -0.00032 0.00000 -0.00595 -0.00597 -3.01066 D14 -0.92819 -0.00023 0.00000 -0.00869 -0.00871 -0.93690 D15 1.17039 -0.00008 0.00000 -0.00698 -0.00700 1.16339 D16 1.06266 0.00002 0.00000 -0.00894 -0.00891 1.05374 D17 3.13915 0.00011 0.00000 -0.01168 -0.01165 3.12750 D18 -1.04546 0.00026 0.00000 -0.00997 -0.00994 -1.05540 D19 -1.20927 -0.00064 0.00000 -0.01184 -0.01179 -1.22106 D20 0.91540 -0.00048 0.00000 -0.00856 -0.00851 0.90689 D21 2.98326 -0.00050 0.00000 -0.01087 -0.01081 2.97245 D22 0.97236 0.00038 0.00000 -0.00593 -0.00599 0.96637 D23 3.09703 0.00055 0.00000 -0.00266 -0.00271 3.09432 D24 -1.11829 0.00053 0.00000 -0.00496 -0.00501 -1.12331 D25 3.11757 -0.00010 0.00000 0.00138 0.00138 3.11895 D26 -0.00644 0.00004 0.00000 -0.00032 -0.00032 -0.00676 D27 3.13653 0.00001 0.00000 0.00157 0.00157 3.13810 D28 -1.02484 0.00002 0.00000 0.00210 0.00210 -1.02274 D29 1.01448 -0.00001 0.00000 0.00171 0.00171 1.01620 D30 -3.14153 0.00001 0.00000 -0.00177 -0.00177 3.13989 D31 -1.05369 0.00001 0.00000 -0.00163 -0.00163 -1.05532 D32 1.05356 0.00001 0.00000 -0.00138 -0.00138 1.05219 D33 1.05678 0.00001 0.00000 -0.00199 -0.00199 1.05478 D34 -3.13858 0.00001 0.00000 -0.00185 -0.00185 -3.14043 D35 -1.03132 0.00001 0.00000 -0.00160 -0.00160 -1.03292 D36 -1.05691 -0.00001 0.00000 -0.00254 -0.00254 -1.05946 D37 1.03092 -0.00001 0.00000 -0.00240 -0.00240 1.02852 D38 3.13818 -0.00001 0.00000 -0.00215 -0.00215 3.13603 Item Value Threshold Converged? Maximum Force 0.012431 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.119566 0.001800 NO RMS Displacement 0.047878 0.001200 NO Predicted change in Energy=-1.518213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216106 0.000542 0.013279 2 6 0 1.210891 0.610788 0.665977 3 7 0 1.706120 0.293005 1.956616 4 6 0 0.898433 0.933721 3.002520 5 1 0 1.378491 0.782401 3.971091 6 1 0 0.829336 2.007364 2.818045 7 1 0 -0.121417 0.522801 3.036907 8 6 0 -0.245553 0.514343 -1.289881 9 8 0 0.220130 1.454196 -1.893715 10 8 0 -1.303514 -0.204833 -1.736341 11 6 0 -1.870558 0.218968 -2.996510 12 6 0 -3.024633 -0.705941 -3.316781 13 1 0 -3.478827 -0.411769 -4.265688 14 1 0 -2.686086 -1.739881 -3.405387 15 1 0 -3.791382 -0.659164 -2.541296 16 1 0 -2.191803 1.257992 -2.903123 17 1 0 -1.090883 0.180997 -3.759358 18 1 0 -0.261780 -0.897797 0.381998 19 6 0 1.810172 -1.146097 2.222235 20 1 0 0.835138 -1.646832 2.324578 21 1 0 2.368933 -1.627498 1.420196 22 1 0 2.355480 -1.286721 3.157320 23 1 0 1.581953 1.549414 0.260626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337166 0.000000 3 N 2.466219 1.418445 0.000000 4 C 3.204990 2.379359 1.468602 0.000000 5 H 4.198419 3.313807 2.098799 1.091551 0.000000 6 H 3.502870 2.593723 2.109464 1.091565 1.769638 7 H 3.086909 2.721047 2.135352 1.100060 1.786006 8 C 1.474906 2.440474 3.794438 4.461983 5.512459 9 O 2.397864 2.871405 4.287374 4.970322 6.015734 10 O 2.326497 3.571918 4.789955 5.348053 6.382989 11 C 3.668883 4.802360 6.109957 6.645792 7.708517 12 C 4.700085 5.961191 7.154483 7.616594 8.643826 13 H 5.668517 6.881889 8.130034 8.590553 9.636602 14 H 4.810308 6.106397 7.223238 7.813974 8.791764 15 H 4.798023 6.076357 7.166615 7.434080 8.439010 16 H 3.985549 4.973497 6.304131 6.673180 7.760670 17 H 3.996695 5.006643 6.364600 7.088509 8.137526 18 H 1.082285 2.127259 2.787483 3.401130 4.288956 19 C 2.955556 2.422338 1.467104 2.401199 2.638930 20 H 2.905021 2.826482 2.158002 2.668870 2.984528 21 H 3.043781 2.630558 2.101285 3.350517 3.646320 22 H 4.014843 3.334279 2.087796 2.660322 2.428579 23 H 2.079838 1.087665 2.114324 2.892103 3.794371 6 7 8 9 10 6 H 0.000000 7 H 1.776446 0.000000 8 C 4.501061 4.328577 0.000000 9 O 4.783075 5.029432 1.210288 0.000000 10 O 5.494114 4.970986 1.354925 2.258015 0.000000 11 C 6.655587 6.289192 2.374968 2.667007 1.445397 12 C 7.736355 7.092800 3.649754 4.149674 2.389802 13 H 8.636651 8.091571 4.490787 4.773926 3.342515 14 H 8.070386 7.293861 3.938666 4.575300 2.655860 15 H 7.562007 6.781005 3.939044 4.580162 2.654027 16 H 6.513110 6.333322 2.635043 2.621988 2.071302 17 H 7.091197 6.873566 2.631353 2.611592 2.070429 18 H 3.945227 3.014356 2.188512 3.308016 2.460237 19 C 3.355793 2.679542 4.395227 5.121601 5.123606 20 H 3.687369 2.475826 4.347745 5.271490 4.810848 21 H 4.187668 3.665977 4.332153 5.009611 5.047234 22 H 3.646261 3.069835 5.457728 6.130684 6.205371 23 H 2.704910 3.415134 2.610598 2.550453 3.923159 11 12 13 14 15 11 C 0.000000 12 C 1.513247 0.000000 13 H 2.143635 1.092361 0.000000 14 H 2.160869 1.091557 1.769869 0.000000 15 H 2.160532 1.091544 1.769865 1.770954 0.000000 16 H 1.091553 2.172959 2.510202 3.079582 2.522907 17 H 1.091454 2.172998 2.511975 2.521853 3.079325 18 H 3.905080 4.620728 5.673323 4.575003 4.589192 19 C 6.530427 7.365444 8.402731 7.227658 7.369242 20 H 6.254277 6.899858 7.972909 6.726082 6.786524 21 H 6.394531 7.237319 8.246428 6.989428 7.387867 22 H 7.615518 8.437825 9.481863 8.288055 8.405472 23 H 4.929387 6.253407 7.067196 6.517306 6.449908 16 17 18 19 20 16 H 0.000000 17 H 1.762123 0.000000 18 H 4.377720 4.359132 0.000000 19 C 6.932873 6.779140 2.782285 0.000000 20 H 6.702927 6.638132 2.353275 1.100863 0.000000 21 H 6.915017 6.486044 2.920783 1.089600 1.780677 22 H 7.992641 7.865878 3.834543 1.091568 1.770474 23 H 4.933099 5.017657 3.066419 3.341522 3.877322 21 22 23 21 H 0.000000 22 H 1.770285 0.000000 23 H 3.472278 4.127086 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3105706 0.4981597 0.4707263 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3393586174 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.006794 0.000823 0.011482 Rot= 0.999999 0.000571 0.000757 0.000571 Ang= 0.13 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 Symmetry not 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) = -479.903298166 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007536657 -0.007523964 -0.004654089 2 6 -0.010430955 0.014584681 0.007520203 3 7 -0.003386947 -0.013961187 -0.002070625 4 6 0.005261762 0.006865748 -0.000311661 5 1 -0.000016195 -0.000030079 -0.000045630 6 1 0.000056207 -0.000042022 -0.000021066 7 1 -0.000002626 -0.000010704 0.000073551 8 6 -0.000068193 -0.000051298 -0.000198794 9 8 0.000041774 0.000068027 0.000059550 10 8 0.000091231 -0.000005740 0.000187658 11 6 -0.000006513 -0.000000031 -0.000233597 12 6 -0.000009090 0.000014720 0.000053497 13 1 0.000005712 -0.000003344 -0.000004725 14 1 0.000009488 0.000018155 0.000011399 15 1 -0.000025255 -0.000012731 -0.000009366 16 1 0.000013637 -0.000034456 0.000058215 17 1 -0.000007175 0.000014918 0.000005474 18 1 -0.000100566 0.000060994 0.000140651 19 6 0.000240381 0.000451775 -0.000149993 20 1 -0.000051700 0.000107054 -0.000137273 21 1 0.000060658 -0.000015647 0.000024047 22 1 0.000119974 -0.000063543 -0.000045591 23 1 0.000667734 -0.000431327 -0.000251836 ------------------------------------------------------------------- Cartesian Forces: Max 0.014584681 RMS 0.003405002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010845281 RMS 0.001601452 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.52D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0010D+00 6.8823D-01 Trust test= 9.89D-01 RLast= 2.29D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00394 0.00548 0.00568 0.00755 Eigenvalues --- 0.01672 0.01971 0.02157 0.02509 0.02784 Eigenvalues --- 0.05330 0.05525 0.05674 0.05824 0.06788 Eigenvalues --- 0.07265 0.07341 0.07473 0.07689 0.10950 Eigenvalues --- 0.11817 0.12777 0.13630 0.13869 0.14645 Eigenvalues --- 0.15360 0.16001 0.16058 0.16259 0.16507 Eigenvalues --- 0.17047 0.17651 0.18612 0.19799 0.20646 Eigenvalues --- 0.21661 0.22498 0.23419 0.27057 0.28304 Eigenvalues --- 0.30474 0.32576 0.32874 0.33324 0.34143 Eigenvalues --- 0.34346 0.34516 0.34553 0.34606 0.34627 Eigenvalues --- 0.34676 0.34873 0.35129 0.35397 0.36028 Eigenvalues --- 0.36300 0.37589 0.38555 0.47957 0.51901 Eigenvalues --- 0.60028 0.892421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.19929014D-05 EMin= 2.50118431D-03 Quartic linear search produced a step of 0.08471. Iteration 1 RMS(Cart)= 0.01466908 RMS(Int)= 0.00010237 Iteration 2 RMS(Cart)= 0.00016465 RMS(Int)= 0.00003717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003717 Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000160 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52688 0.00007 -0.00051 -0.00013 -0.00064 2.52623 R2 2.78717 0.00005 0.00047 -0.00006 0.00041 2.78758 R3 2.04522 0.00004 0.00008 0.00008 0.00016 2.04538 R4 2.68047 -0.00014 0.00212 -0.00017 0.00195 2.68242 R5 2.05539 -0.00005 0.00004 -0.00036 -0.00031 2.05507 R6 2.77526 -0.00017 0.00007 -0.00190 -0.00182 2.77343 R7 2.77242 -0.00050 0.00051 -0.00211 -0.00160 2.77082 R8 2.06273 -0.00004 0.00003 -0.00000 0.00003 2.06276 R9 2.06276 -0.00004 -0.00004 -0.00007 -0.00011 2.06265 R10 2.07881 0.00001 -0.00002 0.00037 0.00035 2.07916 R11 2.28711 0.00004 -0.00018 0.00020 0.00002 2.28713 R12 2.56044 -0.00008 -0.00019 -0.00010 -0.00030 2.56014 R13 2.73141 0.00011 0.00007 0.00039 0.00046 2.73187 R14 2.85962 -0.00001 -0.00004 -0.00003 -0.00007 2.85955 R15 2.06274 -0.00003 -0.00002 -0.00009 -0.00011 2.06263 R16 2.06255 -0.00001 -0.00003 -0.00000 -0.00003 2.06252 R17 2.06426 0.00000 -0.00001 0.00002 0.00002 2.06428 R18 2.06274 -0.00002 -0.00002 -0.00002 -0.00004 2.06270 R19 2.06272 0.00001 -0.00003 0.00004 0.00001 2.06273 R20 2.08033 -0.00001 0.00001 -0.00001 0.00000 2.08033 R21 2.05905 0.00002 -0.00005 0.00014 0.00010 2.05914 R22 2.06276 0.00003 -0.00001 0.00026 0.00024 2.06301 A1 2.10036 -0.00005 0.00041 0.00028 0.00068 2.10104 A2 2.14243 -0.00003 -0.00014 -0.00096 -0.00111 2.14132 A3 2.03976 0.00008 -0.00026 0.00090 0.00063 2.04039 A4 2.21634 0.00002 -0.00011 -0.00296 -0.00327 2.21307 A5 2.05525 0.00112 0.00163 0.00304 0.00447 2.05972 A6 1.99690 -0.00021 -0.00005 0.00320 0.00294 1.99984 A7 1.93719 -0.00046 -0.00223 0.00672 0.00450 1.94169 A8 1.99244 -0.00104 -0.00225 0.00223 -0.00004 1.99240 A9 1.91560 0.00452 0.00635 -0.00208 0.00428 1.91988 A10 1.90666 -0.00005 -0.00022 -0.00013 -0.00035 1.90631 A11 1.92151 -0.00008 0.00001 -0.00038 -0.00037 1.92114 A12 1.94890 0.00010 0.00040 0.00137 0.00178 1.95068 A13 1.89036 0.00004 -0.00009 0.00013 0.00004 1.89040 A14 1.90520 -0.00004 -0.00002 -0.00127 -0.00129 1.90391 A15 1.89021 0.00003 -0.00010 0.00024 0.00014 1.89035 A16 2.20298 -0.00007 -0.00009 -0.00031 -0.00040 2.20258 A17 1.92905 -0.00005 -0.00008 0.00011 0.00003 1.92908 A18 2.15104 0.00012 0.00017 0.00022 0.00039 2.15142 A19 2.02414 0.00002 0.00003 -0.00005 -0.00002 2.02412 A20 1.88022 -0.00002 0.00003 -0.00017 -0.00014 1.88008 A21 1.89649 -0.00003 -0.00001 -0.00048 -0.00049 1.89599 A22 1.89538 0.00002 -0.00007 0.00007 -0.00001 1.89537 A23 1.95568 0.00001 0.00003 0.00008 0.00011 1.95579 A24 1.95585 0.00002 0.00001 0.00028 0.00029 1.95614 A25 1.87879 0.00000 0.00001 0.00020 0.00021 1.87900 A26 1.91384 -0.00001 -0.00002 -0.00001 -0.00003 1.91381 A27 1.93863 -0.00003 0.00003 -0.00020 -0.00017 1.93846 A28 1.93817 0.00005 -0.00003 0.00025 0.00022 1.93839 A29 1.88970 0.00001 0.00001 -0.00003 -0.00002 1.88968 A30 1.88971 -0.00001 -0.00000 -0.00002 -0.00002 1.88969 A31 1.89244 -0.00001 0.00002 -0.00000 0.00002 1.89245 A32 1.98252 -0.00021 0.00050 -0.00038 0.00012 1.98264 A33 1.91398 0.00001 -0.00004 -0.00032 -0.00036 1.91362 A34 1.89325 0.00013 -0.00019 0.00124 0.00106 1.89431 A35 1.89829 0.00004 -0.00003 -0.00033 -0.00036 1.89793 A36 1.87992 0.00012 -0.00021 0.00090 0.00069 1.88061 A37 1.89385 -0.00010 -0.00005 -0.00114 -0.00119 1.89266 D1 3.06521 0.00313 0.00289 0.01315 0.01608 3.08129 D2 0.11812 -0.00299 -0.00485 -0.00877 -0.01366 0.10447 D3 -0.11593 0.00317 0.00307 0.01990 0.02301 -0.09292 D4 -3.06301 -0.00295 -0.00467 -0.00201 -0.00672 -3.06974 D5 0.04217 -0.00002 0.00039 0.00051 0.00090 0.04307 D6 -3.08296 -0.00000 0.00023 -0.00044 -0.00021 -3.08317 D7 -3.06214 -0.00005 0.00022 -0.00582 -0.00560 -3.06775 D8 0.09591 -0.00004 0.00006 -0.00677 -0.00671 0.08920 D9 -1.46608 -0.01085 0.00000 0.00000 0.00000 -1.46608 D10 0.70991 -0.00595 0.00501 0.00439 0.00942 0.71932 D11 1.48656 -0.00477 0.00776 0.02131 0.02904 1.51559 D12 -2.62065 0.00012 0.01277 0.02570 0.03845 -2.58219 D13 -3.01066 0.00086 -0.00051 0.00412 0.00362 -3.00703 D14 -0.93690 0.00083 -0.00074 0.00397 0.00324 -0.93366 D15 1.16339 0.00088 -0.00059 0.00492 0.00434 1.16772 D16 1.05374 -0.00085 -0.00075 -0.00220 -0.00296 1.05078 D17 3.12750 -0.00089 -0.00099 -0.00235 -0.00334 3.12416 D18 -1.05540 -0.00083 -0.00084 -0.00140 -0.00225 -1.05764 D19 -1.22106 -0.00104 -0.00100 -0.00388 -0.00487 -1.22593 D20 0.90689 -0.00112 -0.00072 -0.00481 -0.00552 0.90137 D21 2.97245 -0.00115 -0.00092 -0.00564 -0.00655 2.96590 D22 0.96637 0.00120 -0.00051 0.00510 0.00459 0.97096 D23 3.09432 0.00112 -0.00023 0.00417 0.00394 3.09826 D24 -1.12331 0.00108 -0.00042 0.00334 0.00291 -1.12040 D25 3.11895 0.00001 0.00012 0.00142 0.00154 3.12049 D26 -0.00676 0.00002 -0.00003 0.00050 0.00048 -0.00628 D27 3.13810 0.00002 0.00013 0.00179 0.00192 3.14002 D28 -1.02274 0.00000 0.00018 0.00150 0.00168 -1.02106 D29 1.01620 -0.00001 0.00015 0.00151 0.00166 1.01785 D30 3.13989 -0.00001 -0.00015 0.00083 0.00068 3.14057 D31 -1.05532 -0.00002 -0.00014 0.00067 0.00053 -1.05479 D32 1.05219 -0.00002 -0.00012 0.00070 0.00059 1.05277 D33 1.05478 0.00004 -0.00017 0.00148 0.00132 1.05610 D34 -3.14043 0.00002 -0.00016 0.00132 0.00116 -3.13926 D35 -1.03292 0.00003 -0.00014 0.00136 0.00122 -1.03170 D36 -1.05946 0.00001 -0.00022 0.00097 0.00076 -1.05870 D37 1.02852 -0.00000 -0.00020 0.00081 0.00060 1.02912 D38 3.13603 0.00000 -0.00018 0.00084 0.00066 3.13669 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.039801 0.001800 NO RMS Displacement 0.014686 0.001200 NO Predicted change in Energy=-3.132153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206025 0.011493 0.019063 2 6 0 1.201769 0.620941 0.670347 3 7 0 1.698609 0.296324 1.959799 4 6 0 0.896402 0.928613 3.013666 5 1 0 1.383078 0.772658 3.978207 6 1 0 0.824169 2.003094 2.835736 7 1 0 -0.122610 0.515662 3.053918 8 6 0 -0.247453 0.515845 -1.290890 9 8 0 0.227308 1.446532 -1.901824 10 8 0 -1.307888 -0.200995 -1.734752 11 6 0 -1.866207 0.213210 -3.002268 12 6 0 -3.026498 -0.705806 -3.316810 13 1 0 -3.473906 -0.419209 -4.271251 14 1 0 -2.696032 -1.743420 -3.391636 15 1 0 -3.796417 -0.643618 -2.545553 16 1 0 -2.179249 1.255721 -2.921435 17 1 0 -1.083622 0.160413 -3.761221 18 1 0 -0.282842 -0.876793 0.397850 19 6 0 1.814514 -1.143199 2.213276 20 1 0 0.843760 -1.652287 2.315113 21 1 0 2.373474 -1.613631 1.404824 22 1 0 2.365760 -1.288361 3.144327 23 1 0 1.592602 1.546813 0.254820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336826 0.000000 3 N 2.464831 1.419476 0.000000 4 C 3.207083 2.383077 1.467638 0.000000 5 H 4.199958 3.316297 2.097719 1.091565 0.000000 6 H 3.504601 2.596505 2.108311 1.091506 1.769630 7 H 3.093951 2.728822 2.135895 1.100243 1.785344 8 C 1.475123 2.440848 3.795040 4.473029 5.521591 9 O 2.397832 2.871801 4.289503 4.987783 6.030313 10 O 2.326575 3.571898 4.789160 5.355594 6.389616 11 C 3.669233 4.802793 6.110395 6.658474 7.719965 12 C 4.700188 5.961201 7.153565 7.624657 8.651444 13 H 5.668703 6.882096 8.129753 8.601526 9.646989 14 H 4.809836 6.105961 7.218815 7.814937 8.791153 15 H 4.798538 6.076428 7.167775 7.443076 8.449405 16 H 3.985494 4.973442 6.307509 6.692687 7.780012 17 H 3.996988 5.007384 6.363124 7.099980 8.146054 18 H 1.082369 2.126389 2.782451 3.390074 4.279595 19 C 2.955524 2.422452 1.466257 2.403322 2.640383 20 H 2.906323 2.828602 2.157336 2.674283 2.989498 21 H 3.042892 2.627862 2.100325 3.351584 3.646581 22 H 4.015141 3.334799 2.087923 2.662904 2.430806 23 H 2.082159 1.087499 2.117053 2.911718 3.808783 6 7 8 9 10 6 H 0.000000 7 H 1.776640 0.000000 8 C 4.515454 4.346601 0.000000 9 O 4.807337 5.054537 1.210297 0.000000 10 O 5.503911 4.984961 1.354768 2.258116 0.000000 11 C 6.672638 6.309437 2.375030 2.667371 1.445643 12 C 7.747232 7.107089 3.649640 4.149940 2.389845 13 H 8.651606 8.109456 4.490755 4.774324 3.342616 14 H 8.075169 7.298707 3.938648 4.576161 2.655425 15 H 7.570546 6.796680 3.938740 4.579681 2.654447 16 H 6.536368 6.362570 2.633995 2.620598 2.071113 17 H 7.110203 6.891724 2.632118 2.613426 2.070625 18 H 3.932240 3.003215 2.189186 3.308564 2.460775 19 C 3.356694 2.685320 4.391277 5.114683 5.120944 20 H 3.692322 2.485901 4.346815 5.269274 4.810119 21 H 4.186711 3.672034 4.320972 4.990445 5.040327 22 H 3.647658 3.074843 5.454832 6.125052 6.203504 23 H 2.731266 3.440956 2.614941 2.554446 3.927604 11 12 13 14 15 11 C 0.000000 12 C 1.513209 0.000000 13 H 2.143588 1.092369 0.000000 14 H 2.160699 1.091536 1.769843 0.000000 15 H 2.160660 1.091549 1.769861 1.770951 0.000000 16 H 1.091494 2.172957 2.510684 3.079449 2.522699 17 H 1.091438 2.173156 2.511883 2.522111 3.079541 18 H 3.905887 4.621210 5.673868 4.575449 4.589466 19 C 6.526059 7.362646 8.398848 7.219441 7.374183 20 H 6.252883 6.898788 7.971381 6.716057 6.795199 21 H 6.382374 7.230329 8.236281 6.980169 7.390125 22 H 7.612154 8.435764 9.478815 8.279350 8.412066 23 H 4.934620 6.258347 7.072487 6.520326 6.456129 16 17 18 19 20 16 H 0.000000 17 H 1.762198 0.000000 18 H 4.377400 4.360610 0.000000 19 C 6.933269 6.767068 2.786691 0.000000 20 H 6.709436 6.627406 2.355105 1.100865 0.000000 21 H 6.904852 6.464268 2.934781 1.089650 1.780490 22 H 7.995182 7.853902 3.837658 1.091696 1.771023 23 H 4.939655 5.021241 3.067835 3.334810 3.878120 21 22 23 21 H 0.000000 22 H 1.769670 0.000000 23 H 3.452633 4.121315 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3101563 0.4976358 0.4705130 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2408764846 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.47D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002852 0.001830 0.000206 Rot= 1.000000 0.000165 0.000225 -0.000020 Ang= 0.03 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 Symmetry not 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) = -479.903333771 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006888890 -0.006651440 -0.004223936 2 6 -0.008907649 0.012771388 0.006818298 3 7 -0.003034104 -0.012820181 -0.002276789 4 6 0.004958738 0.006528224 -0.000201099 5 1 -0.000023871 0.000013830 0.000000845 6 1 0.000019657 -0.000007018 -0.000005913 7 1 -0.000009986 0.000004416 0.000020789 8 6 -0.000060037 0.000031133 -0.000134057 9 8 0.000001043 -0.000028783 0.000066197 10 8 0.000067077 0.000014221 0.000077217 11 6 -0.000022240 0.000006604 -0.000078673 12 6 0.000000417 0.000004600 0.000012580 13 1 0.000005274 -0.000004533 -0.000000523 14 1 0.000001635 -0.000000704 0.000005002 15 1 -0.000005386 -0.000002001 -0.000005098 16 1 0.000004844 -0.000007478 0.000017618 17 1 -0.000005085 0.000002970 0.000003205 18 1 0.000029373 -0.000004708 0.000003257 19 6 0.000048664 0.000172117 -0.000074519 20 1 -0.000046089 -0.000001187 -0.000043618 21 1 0.000001613 -0.000011956 0.000021793 22 1 0.000013338 0.000034716 -0.000003010 23 1 0.000073882 -0.000044230 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.012820181 RMS 0.003056419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010099328 RMS 0.001487386 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 24 out of 31 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 1 2 3 DE= -3.56D-05 DEPred=-3.13D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 5.0010D+00 1.8581D-01 Trust test= 1.14D+00 RLast= 6.19D-02 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00394 0.00550 0.00567 0.00753 Eigenvalues --- 0.01515 0.01897 0.02157 0.02495 0.02819 Eigenvalues --- 0.05327 0.05526 0.05674 0.05824 0.06782 Eigenvalues --- 0.07265 0.07339 0.07470 0.07689 0.10951 Eigenvalues --- 0.11843 0.12777 0.13629 0.13935 0.14691 Eigenvalues --- 0.15395 0.16001 0.16057 0.16261 0.16500 Eigenvalues --- 0.17056 0.17658 0.18614 0.19841 0.20657 Eigenvalues --- 0.21661 0.22496 0.23439 0.27038 0.28306 Eigenvalues --- 0.30475 0.32575 0.32865 0.33313 0.34144 Eigenvalues --- 0.34345 0.34516 0.34554 0.34610 0.34627 Eigenvalues --- 0.34676 0.34875 0.35131 0.35394 0.36025 Eigenvalues --- 0.36309 0.37550 0.38558 0.47937 0.51810 Eigenvalues --- 0.60012 0.892501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.41870564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07325 -0.07325 Iteration 1 RMS(Cart)= 0.00169801 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52623 -0.00005 -0.00005 -0.00008 -0.00013 2.52611 R2 2.78758 0.00004 0.00003 0.00016 0.00019 2.78777 R3 2.04538 -0.00001 0.00001 -0.00004 -0.00003 2.04535 R4 2.68242 -0.00026 0.00014 -0.00049 -0.00035 2.68207 R5 2.05507 -0.00001 -0.00002 -0.00002 -0.00005 2.05503 R6 2.77343 -0.00002 -0.00013 -0.00016 -0.00029 2.77315 R7 2.77082 -0.00020 -0.00012 -0.00043 -0.00055 2.77028 R8 2.06276 -0.00001 0.00000 -0.00002 -0.00001 2.06274 R9 2.06265 -0.00001 -0.00001 -0.00002 -0.00002 2.06262 R10 2.07916 0.00001 0.00003 0.00007 0.00010 2.07926 R11 2.28713 -0.00006 0.00000 -0.00006 -0.00006 2.28707 R12 2.56014 -0.00006 -0.00002 -0.00016 -0.00018 2.55996 R13 2.73187 0.00005 0.00003 0.00016 0.00020 2.73207 R14 2.85955 -0.00000 -0.00001 -0.00002 -0.00003 2.85952 R15 2.06263 -0.00001 -0.00001 -0.00001 -0.00002 2.06261 R16 2.06252 -0.00001 -0.00000 -0.00002 -0.00003 2.06249 R17 2.06428 -0.00000 0.00000 -0.00001 -0.00001 2.06427 R18 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R19 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 R20 2.08033 0.00004 0.00000 0.00008 0.00008 2.08042 R21 2.05914 -0.00001 0.00001 -0.00003 -0.00002 2.05912 R22 2.06301 -0.00000 0.00002 0.00000 0.00002 2.06303 A1 2.10104 -0.00003 0.00005 -0.00012 -0.00007 2.10097 A2 2.14132 -0.00001 -0.00008 -0.00001 -0.00009 2.14123 A3 2.04039 0.00003 0.00005 0.00010 0.00015 2.04054 A4 2.21307 0.00016 -0.00024 -0.00001 -0.00026 2.21281 A5 2.05972 0.00074 0.00033 0.00008 0.00040 2.06012 A6 1.99984 -0.00021 0.00022 -0.00011 0.00010 1.99994 A7 1.94169 -0.00058 0.00033 0.00073 0.00106 1.94275 A8 1.99240 -0.00077 -0.00000 -0.00012 -0.00012 1.99228 A9 1.91988 0.00408 0.00031 0.00016 0.00047 1.92035 A10 1.90631 0.00003 -0.00003 0.00022 0.00019 1.90651 A11 1.92114 -0.00004 -0.00003 -0.00015 -0.00018 1.92096 A12 1.95068 0.00003 0.00013 0.00022 0.00035 1.95103 A13 1.89040 -0.00001 0.00000 -0.00009 -0.00008 1.89032 A14 1.90391 -0.00003 -0.00009 -0.00017 -0.00026 1.90364 A15 1.89035 0.00000 0.00001 -0.00005 -0.00004 1.89032 A16 2.20258 -0.00005 -0.00003 -0.00016 -0.00019 2.20239 A17 1.92908 -0.00001 0.00000 0.00002 0.00002 1.92910 A18 2.15142 0.00006 0.00003 0.00014 0.00017 2.15159 A19 2.02412 0.00002 -0.00000 0.00005 0.00004 2.02417 A20 1.88008 -0.00001 -0.00001 -0.00005 -0.00006 1.88002 A21 1.89599 -0.00001 -0.00004 -0.00013 -0.00016 1.89583 A22 1.89537 0.00000 -0.00000 -0.00002 -0.00002 1.89536 A23 1.95579 0.00001 0.00001 0.00007 0.00008 1.95587 A24 1.95614 0.00000 0.00002 0.00005 0.00007 1.95620 A25 1.87900 0.00000 0.00002 0.00006 0.00008 1.87907 A26 1.91381 -0.00000 -0.00000 -0.00002 -0.00002 1.91380 A27 1.93846 -0.00001 -0.00001 -0.00004 -0.00006 1.93840 A28 1.93839 0.00001 0.00002 0.00007 0.00008 1.93847 A29 1.88968 0.00000 -0.00000 -0.00001 -0.00001 1.88967 A30 1.88969 -0.00000 -0.00000 0.00000 0.00000 1.88969 A31 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A32 1.98264 -0.00004 0.00001 -0.00012 -0.00011 1.98253 A33 1.91362 0.00004 -0.00003 0.00023 0.00020 1.91382 A34 1.89431 -0.00004 0.00008 -0.00024 -0.00016 1.89414 A35 1.89793 -0.00001 -0.00003 -0.00004 -0.00007 1.89786 A36 1.88061 0.00005 0.00005 0.00024 0.00029 1.88090 A37 1.89266 -0.00000 -0.00009 -0.00007 -0.00016 1.89250 D1 3.08129 0.00263 0.00118 -0.00052 0.00065 3.08194 D2 0.10447 -0.00265 -0.00100 -0.00022 -0.00122 0.10325 D3 -0.09292 0.00262 0.00169 -0.00163 0.00006 -0.09286 D4 -3.06974 -0.00266 -0.00049 -0.00132 -0.00181 -3.07155 D5 0.04307 -0.00002 0.00007 -0.00165 -0.00159 0.04148 D6 -3.08317 -0.00002 -0.00002 -0.00166 -0.00167 -3.08484 D7 -3.06775 -0.00000 -0.00041 -0.00061 -0.00102 -3.06877 D8 0.08920 -0.00000 -0.00049 -0.00061 -0.00111 0.08809 D9 -1.46608 -0.01010 0.00000 0.00000 -0.00000 -1.46608 D10 0.71932 -0.00567 0.00069 0.00072 0.00141 0.72073 D11 1.51559 -0.00490 0.00213 -0.00029 0.00184 1.51743 D12 -2.58219 -0.00047 0.00282 0.00044 0.00326 -2.57894 D13 -3.00703 0.00085 0.00027 0.00031 0.00058 -3.00646 D14 -0.93366 0.00084 0.00024 0.00025 0.00048 -0.93317 D15 1.16772 0.00084 0.00032 0.00023 0.00055 1.16827 D16 1.05078 -0.00084 -0.00022 -0.00022 -0.00043 1.05035 D17 3.12416 -0.00085 -0.00024 -0.00028 -0.00052 3.12363 D18 -1.05764 -0.00085 -0.00016 -0.00030 -0.00046 -1.05811 D19 -1.22593 -0.00096 -0.00036 0.00206 0.00170 -1.22423 D20 0.90137 -0.00097 -0.00040 0.00209 0.00169 0.90305 D21 2.96590 -0.00097 -0.00048 0.00200 0.00152 2.96742 D22 0.97096 0.00100 0.00034 0.00308 0.00342 0.97438 D23 3.09826 0.00099 0.00029 0.00311 0.00340 3.10166 D24 -1.12040 0.00099 0.00021 0.00302 0.00323 -1.11716 D25 3.12049 0.00000 0.00011 0.00014 0.00025 3.12074 D26 -0.00628 0.00000 0.00003 0.00014 0.00017 -0.00611 D27 3.14002 -0.00000 0.00014 -0.00068 -0.00054 3.13948 D28 -1.02106 0.00000 0.00012 -0.00069 -0.00057 -1.02163 D29 1.01785 -0.00000 0.00012 -0.00069 -0.00057 1.01728 D30 3.14057 0.00000 0.00005 0.00059 0.00064 3.14121 D31 -1.05479 -0.00000 0.00004 0.00054 0.00058 -1.05421 D32 1.05277 -0.00000 0.00004 0.00055 0.00060 1.05337 D33 1.05610 0.00001 0.00010 0.00073 0.00083 1.05693 D34 -3.13926 0.00001 0.00009 0.00068 0.00077 -3.13850 D35 -1.03170 0.00001 0.00009 0.00070 0.00079 -1.03091 D36 -1.05870 0.00000 0.00006 0.00056 0.00062 -1.05808 D37 1.02912 -0.00000 0.00004 0.00051 0.00056 1.02968 D38 3.13669 0.00000 0.00005 0.00053 0.00058 3.13727 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005337 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-6.708565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204412 0.012465 0.019955 2 6 0 1.201047 0.621072 0.670523 3 7 0 1.697912 0.296093 1.959673 4 6 0 0.897772 0.928684 3.014717 5 1 0 1.385568 0.772288 3.978611 6 1 0 0.826249 2.003235 2.837001 7 1 0 -0.121622 0.516702 3.056634 8 6 0 -0.248639 0.516518 -1.290376 9 8 0 0.226439 1.447097 -1.901166 10 8 0 -1.308729 -0.200488 -1.734508 11 6 0 -1.866455 0.213182 -3.002579 12 6 0 -3.026020 -0.706551 -3.317627 13 1 0 -3.472559 -0.420836 -4.272737 14 1 0 -2.694968 -1.744055 -3.391400 15 1 0 -3.796785 -0.644218 -2.547229 16 1 0 -2.180079 1.255529 -2.921999 17 1 0 -1.083320 0.160673 -3.760964 18 1 0 -0.285117 -0.875177 0.399346 19 6 0 1.813991 -1.143254 2.212386 20 1 0 0.843193 -1.652736 2.312289 21 1 0 2.374442 -1.613132 1.404659 22 1 0 2.363949 -1.288596 3.144184 23 1 0 1.594065 1.545503 0.253912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336759 0.000000 3 N 2.464445 1.419293 0.000000 4 C 3.207616 2.383662 1.467485 0.000000 5 H 4.200407 3.316679 2.097721 1.091558 0.000000 6 H 3.505081 2.597013 2.108040 1.091493 1.769559 7 H 3.095475 2.730177 2.136047 1.100296 1.785215 8 C 1.475226 2.440830 3.794795 4.474144 5.522525 9 O 2.397783 2.871544 4.289070 4.988521 6.030815 10 O 2.326603 3.571850 4.788888 5.357127 6.391029 11 C 3.669399 4.802877 6.110280 6.660386 7.721740 12 C 4.700227 5.961210 7.153371 7.626842 8.653564 13 H 5.668780 6.882150 8.129617 8.603951 9.649336 14 H 4.809273 6.105078 7.217588 7.815986 8.792032 15 H 4.799087 6.077270 7.168545 7.446350 8.452802 16 H 3.985737 4.974009 6.307935 6.695116 7.782402 17 H 3.996945 5.006833 6.362332 7.101015 8.146809 18 H 1.082351 2.126260 2.781887 3.390177 4.279775 19 C 2.955196 2.421959 1.465967 2.403356 2.640530 20 H 2.904433 2.827306 2.157039 2.675839 2.991913 21 H 3.044504 2.628209 2.100208 3.351667 3.646002 22 H 4.014619 3.334392 2.087561 2.661347 2.429144 23 H 2.082325 1.087475 2.116939 2.913303 3.809819 6 7 8 9 10 6 H 0.000000 7 H 1.776648 0.000000 8 C 4.516742 4.348865 0.000000 9 O 4.808253 5.056339 1.210265 0.000000 10 O 5.505744 4.987847 1.354673 2.258108 0.000000 11 C 6.675001 6.312734 2.375074 2.667557 1.445748 12 C 7.749992 7.110772 3.649587 4.150066 2.389866 13 H 8.654723 8.113410 4.490742 4.774526 3.342652 14 H 8.076765 7.301388 3.938149 4.575900 2.655099 15 H 7.574390 6.801311 3.939076 4.580101 2.654776 16 H 6.539354 6.366094 2.634158 2.621092 2.071080 17 H 7.111584 6.894291 2.631942 2.613274 2.070693 18 H 3.932245 3.004202 2.189362 3.308625 2.460958 19 C 3.356511 2.686039 4.390744 5.113859 5.120367 20 H 3.693472 2.488248 4.344762 5.267120 4.807946 21 H 4.186480 3.673629 4.321942 4.990732 5.041397 22 H 3.646235 3.073244 5.454299 6.124421 6.202755 23 H 2.733389 3.443438 2.615186 2.554299 3.927914 11 12 13 14 15 11 C 0.000000 12 C 1.513194 0.000000 13 H 2.143560 1.092366 0.000000 14 H 2.160646 1.091536 1.769833 0.000000 15 H 2.160706 1.091548 1.769858 1.770951 0.000000 16 H 1.091485 2.172993 2.511015 3.079440 2.522544 17 H 1.091424 2.173180 2.511678 2.522296 3.079593 18 H 3.906181 4.621350 5.674026 4.575160 4.589930 19 C 6.525447 7.361893 8.397995 7.217624 7.374536 20 H 6.250733 6.896523 7.969056 6.712599 6.794219 21 H 6.383133 7.230966 8.236615 6.979846 7.391905 22 H 7.611462 8.434782 9.477792 8.277315 8.412018 23 H 4.935079 6.258820 7.073027 6.519608 6.457750 16 17 18 19 20 16 H 0.000000 17 H 1.762229 0.000000 18 H 4.377456 4.360996 0.000000 19 C 6.933157 6.765763 2.786617 0.000000 20 H 6.707902 6.624522 2.353090 1.100910 0.000000 21 H 6.906001 6.464222 2.937429 1.089639 1.780473 22 H 7.994957 7.852714 3.837005 1.091708 1.771256 23 H 4.941119 5.020495 3.067926 3.333677 3.876785 21 22 23 21 H 0.000000 22 H 1.769571 0.000000 23 H 3.451114 4.120499 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3113312 0.4975958 0.4704572 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2435378883 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.48D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000623 0.000216 0.000162 Rot= 1.000000 -0.000070 -0.000010 -0.000085 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) = -479.903334477 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006840967 -0.006622978 -0.004296494 2 6 -0.008847174 0.012785836 0.006741245 3 7 -0.002864413 -0.012763072 -0.002183574 4 6 0.004876119 0.006536544 -0.000231500 5 1 -0.000000827 0.000004808 -0.000008230 6 1 0.000003860 0.000005364 -0.000001807 7 1 0.000003891 0.000001977 -0.000004038 8 6 -0.000015745 -0.000004758 -0.000047059 9 8 0.000001143 -0.000000626 0.000016476 10 8 0.000021970 0.000004845 0.000022257 11 6 -0.000009339 0.000001794 -0.000018188 12 6 0.000000258 0.000002669 0.000004629 13 1 0.000001326 -0.000002994 -0.000001585 14 1 0.000000884 -0.000000313 0.000002512 15 1 -0.000001067 -0.000000637 -0.000002504 16 1 0.000000732 -0.000002963 0.000003578 17 1 -0.000002274 0.000000524 0.000001244 18 1 -0.000004093 0.000006514 0.000008205 19 6 0.000013698 0.000066723 0.000004254 20 1 -0.000010386 -0.000020723 -0.000002245 21 1 -0.000004678 -0.000007501 -0.000003746 22 1 -0.000005901 0.000002380 -0.000003465 23 1 0.000001049 0.000006586 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.012785836 RMS 0.003042578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010045207 RMS 0.001479014 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 24 out of 31 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 1 2 3 4 DE= -7.06D-07 DEPred=-6.71D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.95D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00395 0.00535 0.00566 0.00738 Eigenvalues --- 0.01493 0.01954 0.02160 0.02499 0.02882 Eigenvalues --- 0.05317 0.05528 0.05674 0.05823 0.06771 Eigenvalues --- 0.07269 0.07353 0.07476 0.07688 0.10947 Eigenvalues --- 0.11849 0.12937 0.13627 0.13859 0.14853 Eigenvalues --- 0.15397 0.16002 0.16049 0.16259 0.16469 Eigenvalues --- 0.17114 0.17775 0.18636 0.19688 0.20642 Eigenvalues --- 0.21555 0.22532 0.23485 0.26847 0.28290 Eigenvalues --- 0.30458 0.32592 0.32852 0.33197 0.34140 Eigenvalues --- 0.34324 0.34515 0.34550 0.34583 0.34627 Eigenvalues --- 0.34677 0.34856 0.35110 0.35422 0.35959 Eigenvalues --- 0.36242 0.37540 0.38406 0.47219 0.50156 Eigenvalues --- 0.58743 0.892021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.69832479D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09498 -0.09329 -0.00169 Iteration 1 RMS(Cart)= 0.00030603 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52611 0.00001 -0.00001 0.00004 0.00003 2.52614 R2 2.78777 0.00002 0.00002 0.00004 0.00006 2.78783 R3 2.04535 -0.00000 -0.00000 0.00000 -0.00000 2.04535 R4 2.68207 -0.00009 -0.00003 -0.00018 -0.00021 2.68186 R5 2.05503 0.00001 -0.00000 0.00002 0.00002 2.05505 R6 2.77315 -0.00002 -0.00003 0.00003 -0.00000 2.77314 R7 2.77028 -0.00004 -0.00005 -0.00009 -0.00015 2.77013 R8 2.06274 -0.00001 -0.00000 -0.00003 -0.00003 2.06272 R9 2.06262 0.00000 -0.00000 0.00001 0.00001 2.06263 R10 2.07926 -0.00000 0.00001 -0.00002 -0.00001 2.07925 R11 2.28707 -0.00001 -0.00001 0.00000 -0.00000 2.28707 R12 2.55996 -0.00002 -0.00002 -0.00004 -0.00006 2.55990 R13 2.73207 0.00001 0.00002 0.00005 0.00007 2.73213 R14 2.85952 -0.00000 -0.00000 -0.00001 -0.00002 2.85951 R15 2.06261 -0.00000 -0.00000 -0.00001 -0.00001 2.06260 R16 2.06249 -0.00000 -0.00000 -0.00001 -0.00001 2.06248 R17 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06428 R18 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R19 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06272 R20 2.08042 0.00002 0.00001 0.00005 0.00006 2.08048 R21 2.05912 0.00000 -0.00000 0.00002 0.00002 2.05914 R22 2.06303 -0.00001 0.00000 -0.00002 -0.00001 2.06301 A1 2.10097 -0.00001 -0.00001 -0.00002 -0.00003 2.10094 A2 2.14123 -0.00000 -0.00001 0.00000 -0.00001 2.14122 A3 2.04054 0.00001 0.00002 0.00003 0.00004 2.04058 A4 2.21281 0.00020 -0.00003 0.00006 0.00003 2.21283 A5 2.06012 0.00066 0.00005 -0.00008 -0.00004 2.06008 A6 1.99994 -0.00019 0.00001 0.00002 0.00003 1.99997 A7 1.94275 -0.00068 0.00011 -0.00016 -0.00005 1.94270 A8 1.99228 -0.00067 -0.00001 0.00008 0.00007 1.99235 A9 1.92035 0.00405 0.00005 -0.00004 0.00001 1.92036 A10 1.90651 0.00000 0.00002 -0.00002 0.00000 1.90651 A11 1.92096 -0.00000 -0.00002 -0.00002 -0.00003 1.92093 A12 1.95103 -0.00000 0.00004 -0.00003 0.00000 1.95104 A13 1.89032 -0.00000 -0.00001 -0.00001 -0.00002 1.89030 A14 1.90364 0.00000 -0.00003 0.00005 0.00003 1.90367 A15 1.89032 0.00000 -0.00000 0.00002 0.00002 1.89033 A16 2.20239 -0.00001 -0.00002 -0.00005 -0.00007 2.20232 A17 1.92910 -0.00000 0.00000 0.00000 0.00000 1.92910 A18 2.15159 0.00002 0.00002 0.00005 0.00006 2.15166 A19 2.02417 0.00001 0.00000 0.00002 0.00002 2.02419 A20 1.88002 -0.00000 -0.00001 -0.00001 -0.00001 1.88001 A21 1.89583 -0.00000 -0.00002 -0.00001 -0.00002 1.89581 A22 1.89536 -0.00000 -0.00000 -0.00003 -0.00003 1.89533 A23 1.95587 0.00000 0.00001 0.00002 0.00003 1.95590 A24 1.95620 -0.00000 0.00001 0.00000 0.00001 1.95621 A25 1.87907 0.00000 0.00001 0.00001 0.00002 1.87909 A26 1.91380 0.00000 -0.00000 0.00000 0.00000 1.91380 A27 1.93840 -0.00000 -0.00001 -0.00002 -0.00002 1.93838 A28 1.93847 0.00000 0.00001 0.00002 0.00003 1.93850 A29 1.88967 0.00000 -0.00000 -0.00001 -0.00001 1.88966 A30 1.88969 -0.00000 0.00000 0.00000 0.00000 1.88969 A31 1.89245 -0.00000 -0.00000 -0.00000 -0.00000 1.89245 A32 1.98253 0.00002 -0.00001 0.00011 0.00010 1.98263 A33 1.91382 0.00000 0.00002 0.00002 0.00003 1.91385 A34 1.89414 -0.00000 -0.00001 0.00005 0.00004 1.89418 A35 1.89786 -0.00001 -0.00001 -0.00013 -0.00014 1.89772 A36 1.88090 -0.00001 0.00003 -0.00007 -0.00004 1.88086 A37 1.89250 0.00000 -0.00002 0.00002 0.00000 1.89250 D1 3.08194 0.00262 0.00009 0.00017 0.00026 3.08220 D2 0.10325 -0.00261 -0.00014 0.00024 0.00011 0.10335 D3 -0.09286 0.00262 0.00004 0.00032 0.00037 -0.09249 D4 -3.07155 -0.00261 -0.00018 0.00039 0.00021 -3.07134 D5 0.04148 -0.00000 -0.00015 -0.00022 -0.00037 0.04111 D6 -3.08484 -0.00000 -0.00016 -0.00018 -0.00034 -3.08518 D7 -3.06877 -0.00000 -0.00011 -0.00036 -0.00047 -3.06924 D8 0.08809 -0.00000 -0.00012 -0.00032 -0.00044 0.08766 D9 -1.46608 -0.01005 -0.00000 0.00000 -0.00000 -1.46608 D10 0.72073 -0.00566 0.00015 -0.00013 0.00002 0.72076 D11 1.51743 -0.00490 0.00022 -0.00008 0.00014 1.51758 D12 -2.57894 -0.00051 0.00037 -0.00021 0.00017 -2.57877 D13 -3.00646 0.00086 0.00006 -0.00014 -0.00008 -3.00654 D14 -0.93317 0.00086 0.00005 -0.00017 -0.00012 -0.93329 D15 1.16827 0.00086 0.00006 -0.00018 -0.00012 1.16815 D16 1.05035 -0.00086 -0.00005 -0.00010 -0.00014 1.05021 D17 3.12363 -0.00086 -0.00006 -0.00012 -0.00018 3.12346 D18 -1.05811 -0.00086 -0.00005 -0.00013 -0.00018 -1.05828 D19 -1.22423 -0.00094 0.00015 0.00011 0.00026 -1.22396 D20 0.90305 -0.00094 0.00015 0.00003 0.00018 0.90324 D21 2.96742 -0.00094 0.00013 0.00009 0.00022 2.96764 D22 0.97438 0.00094 0.00033 -0.00008 0.00026 0.97463 D23 3.10166 0.00094 0.00033 -0.00015 0.00018 3.10183 D24 -1.11716 0.00094 0.00031 -0.00009 0.00022 -1.11695 D25 3.12074 -0.00000 0.00003 -0.00000 0.00002 3.12076 D26 -0.00611 0.00000 0.00002 0.00004 0.00005 -0.00606 D27 3.13948 -0.00000 -0.00005 -0.00005 -0.00010 3.13938 D28 -1.02163 0.00000 -0.00005 -0.00004 -0.00009 -1.02171 D29 1.01728 -0.00000 -0.00005 -0.00004 -0.00009 1.01719 D30 3.14121 0.00000 0.00006 0.00025 0.00031 3.14152 D31 -1.05421 0.00000 0.00006 0.00024 0.00029 -1.05392 D32 1.05337 0.00000 0.00006 0.00024 0.00029 1.05366 D33 1.05693 0.00000 0.00008 0.00025 0.00033 1.05726 D34 -3.13850 0.00000 0.00007 0.00023 0.00031 -3.13819 D35 -1.03091 0.00000 0.00008 0.00024 0.00031 -1.03060 D36 -1.05808 0.00000 0.00006 0.00022 0.00028 -1.05780 D37 1.02968 0.00000 0.00005 0.00020 0.00026 1.02994 D38 3.13727 0.00000 0.00006 0.00020 0.00026 3.13752 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.212333D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3368 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4752 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4193 -DE/DX = -0.0001 ! ! R5 R(2,23) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R7 R(3,19) 1.466 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0916 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1003 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2103 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3547 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4457 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5132 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1009 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0896 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.3767 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.6833 -DE/DX = 0.0 ! ! A3 A(8,1,18) 116.9143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7845 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 118.0361 -DE/DX = 0.0007 ! ! A6 A(3,2,23) 114.5883 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 111.3116 -DE/DX = -0.0007 ! ! A8 A(2,3,19) 114.1492 -DE/DX = -0.0007 ! ! A9 A(4,3,19) 110.0281 -DE/DX = 0.004 ! ! A10 A(3,4,5) 109.2348 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.0629 -DE/DX = 0.0 ! ! A12 A(3,4,7) 111.7859 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3073 -DE/DX = 0.0 ! ! A14 A(5,4,7) 109.0708 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.3071 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.1876 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5292 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.2772 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9762 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7172 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.6231 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.596 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0633 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.0822 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.663 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6525 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0622 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0663 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2699 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2713 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4296 -DE/DX = 0.0 ! ! A32 A(3,19,20) 113.5906 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.6537 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.5263 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.7393 -DE/DX = 0.0 ! ! A36 A(20,19,22) 107.7676 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.4322 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.5823 -DE/DX = 0.0026 ! ! D2 D(8,1,2,23) 5.9157 -DE/DX = -0.0026 ! ! D3 D(18,1,2,3) -5.3202 -DE/DX = 0.0026 ! ! D4 D(18,1,2,23) -175.9868 -DE/DX = -0.0026 ! ! D5 D(2,1,8,9) 2.3767 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -176.7484 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -175.8275 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 5.0475 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -84.0001 -DE/DX = -0.01 ! ! D10 D(1,2,3,19) 41.295 -DE/DX = -0.0057 ! ! D11 D(23,2,3,4) 86.9426 -DE/DX = -0.0049 ! ! D12 D(23,2,3,19) -147.7623 -DE/DX = -0.0005 ! ! D13 D(2,3,4,5) -172.2573 -DE/DX = 0.0009 ! ! D14 D(2,3,4,6) -53.467 -DE/DX = 0.0009 ! ! D15 D(2,3,4,7) 66.937 -DE/DX = 0.0009 ! ! D16 D(19,3,4,5) 60.1807 -DE/DX = -0.0009 ! ! D17 D(19,3,4,6) 178.9711 -DE/DX = -0.0009 ! ! D18 D(19,3,4,7) -60.625 -DE/DX = -0.0009 ! ! D19 D(2,3,19,20) -70.1431 -DE/DX = -0.0009 ! ! D20 D(2,3,19,21) 51.7412 -DE/DX = -0.0009 ! ! D21 D(2,3,19,22) 170.0206 -DE/DX = -0.0009 ! ! D22 D(4,3,19,20) 55.8276 -DE/DX = 0.0009 ! ! D23 D(4,3,19,21) 177.7119 -DE/DX = 0.0009 ! ! D24 D(4,3,19,22) -64.0087 -DE/DX = 0.0009 ! ! D25 D(1,8,10,11) 178.805 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.3503 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.8791 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.5349 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.2859 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9779 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.4021 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3536 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.5574 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8226 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.067 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.6236 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 58.9964 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04708160 RMS(Int)= 0.01541478 Iteration 2 RMS(Cart)= 0.00267445 RMS(Int)= 0.01537975 Iteration 3 RMS(Cart)= 0.00002208 RMS(Int)= 0.01537975 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.01537975 Iteration 1 RMS(Cart)= 0.02582176 RMS(Int)= 0.00802013 Iteration 2 RMS(Cart)= 0.01350184 RMS(Int)= 0.00895809 Iteration 3 RMS(Cart)= 0.00703206 RMS(Int)= 0.01006378 Iteration 4 RMS(Cart)= 0.00365492 RMS(Int)= 0.01075451 Iteration 5 RMS(Cart)= 0.00189762 RMS(Int)= 0.01113804 Iteration 6 RMS(Cart)= 0.00098469 RMS(Int)= 0.01134301 Iteration 7 RMS(Cart)= 0.00051082 RMS(Int)= 0.01145084 Iteration 8 RMS(Cart)= 0.00026495 RMS(Int)= 0.01150716 Iteration 9 RMS(Cart)= 0.00013741 RMS(Int)= 0.01153647 Iteration 10 RMS(Cart)= 0.00007127 RMS(Int)= 0.01155170 Iteration 11 RMS(Cart)= 0.00003696 RMS(Int)= 0.01155961 Iteration 12 RMS(Cart)= 0.00001917 RMS(Int)= 0.01156371 Iteration 13 RMS(Cart)= 0.00000994 RMS(Int)= 0.01156584 Iteration 14 RMS(Cart)= 0.00000515 RMS(Int)= 0.01156694 Iteration 15 RMS(Cart)= 0.00000267 RMS(Int)= 0.01156751 Iteration 16 RMS(Cart)= 0.00000139 RMS(Int)= 0.01156781 Iteration 17 RMS(Cart)= 0.00000072 RMS(Int)= 0.01156796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237318 0.017521 0.005447 2 6 0 1.269215 0.600018 0.624395 3 7 0 1.724248 0.329806 1.941392 4 6 0 0.804456 0.851639 2.960007 5 1 0 1.252966 0.726203 3.947344 6 1 0 0.629026 1.916902 2.796366 7 1 0 -0.166814 0.333669 2.937345 8 6 0 -0.209435 0.500320 -1.315067 9 8 0 0.299441 1.388699 -1.960762 10 8 0 -1.306667 -0.181228 -1.723675 11 6 0 -1.861545 0.217386 -2.997853 12 6 0 -3.065590 -0.658133 -3.269827 13 1 0 -3.510939 -0.382752 -4.228527 14 1 0 -2.782758 -1.711607 -3.313928 15 1 0 -3.822924 -0.536313 -2.493039 16 1 0 -2.126654 1.275099 -2.946987 17 1 0 -1.091377 0.105374 -3.763236 18 1 0 -0.287261 -0.834312 0.418957 19 6 0 1.884048 -1.092301 2.259938 20 1 0 0.930602 -1.639312 2.323591 21 1 0 2.511217 -1.568777 1.506543 22 1 0 2.382381 -1.177151 3.227888 23 1 0 1.651794 1.519250 0.186996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336866 0.000000 3 N 2.460969 1.419348 0.000000 4 C 3.121991 2.394660 1.468300 0.000000 5 H 4.131867 3.325384 2.098352 1.091664 0.000000 6 H 3.398575 2.619443 2.109352 1.091942 1.769693 7 H 2.976457 2.735481 2.137300 1.100987 1.786045 8 C 1.475276 2.440872 3.791138 4.407682 5.466499 9 O 2.397909 2.871501 4.286973 4.975686 6.021116 10 O 2.326640 3.571966 4.783337 5.240280 6.287735 11 C 3.669466 4.802993 6.104645 6.557891 7.628554 12 C 4.700333 5.961413 7.146704 7.487824 8.523725 13 H 5.668879 6.882337 8.122982 8.474750 9.527300 14 H 4.809261 6.105120 7.217954 7.668155 8.657717 15 H 4.799451 6.077789 7.154401 7.285244 8.296816 16 H 3.985817 4.974176 6.294384 6.607822 7.697722 17 H 3.997014 5.006833 6.365603 7.025176 8.082971 18 H 1.082494 2.126529 2.778335 3.239014 4.154157 19 C 3.004356 2.432481 1.466082 2.331206 2.559797 20 H 2.932496 2.831347 2.157169 2.574059 2.887240 21 H 3.152815 2.650363 2.100722 3.299092 3.578776 22 H 4.051255 3.343000 2.087854 2.584105 2.327220 23 H 2.070964 1.087507 2.120833 2.975446 3.863704 6 7 8 9 10 6 H 0.000000 7 H 1.777601 0.000000 8 C 4.428725 4.255889 0.000000 9 O 4.797697 5.032091 1.210411 0.000000 10 O 5.346010 4.825918 1.354764 2.258420 0.000000 11 C 6.531790 6.173509 2.375140 2.667844 1.445791 12 C 7.555111 6.922107 3.649757 4.150495 2.389945 13 H 8.472122 7.940161 4.490879 4.774913 3.342711 14 H 7.883023 7.078469 3.938281 4.576342 2.655148 15 H 7.335934 6.604020 3.939483 4.580708 2.655100 16 H 6.402483 6.273167 2.634231 2.621351 2.071174 17 H 7.019245 6.767919 2.631984 2.613467 2.070821 18 H 3.749778 2.778662 2.189552 3.308937 2.461012 19 C 3.304260 2.588108 4.438442 5.145935 5.184581 20 H 3.600156 2.339587 4.372361 5.284212 4.848891 21 H 4.166082 3.583063 4.432222 5.065651 5.189974 22 H 3.582405 2.977480 5.492710 6.151774 6.254511 23 H 2.830724 3.503906 2.599728 2.541410 3.910854 11 12 13 14 15 11 C 0.000000 12 C 1.513350 0.000000 13 H 2.143648 1.092372 0.000000 14 H 2.160914 1.091672 1.769914 0.000000 15 H 2.160997 1.091693 1.769981 1.771191 0.000000 16 H 1.091617 2.173295 2.511386 3.079859 2.522819 17 H 1.091566 2.173456 2.511781 2.522710 3.080018 18 H 3.906281 4.621394 5.674074 4.575105 4.590146 19 C 6.587041 7.434092 8.468148 7.295930 7.447781 20 H 6.289768 6.943961 8.014767 6.750992 6.856569 21 H 6.526945 7.398903 8.400241 7.161251 7.562009 22 H 7.662604 8.495297 9.537317 8.352225 8.464366 23 H 4.917485 6.240540 7.054663 6.508468 6.432765 16 17 18 19 20 16 H 0.000000 17 H 1.762475 0.000000 18 H 4.377507 4.361233 0.000000 19 C 6.985870 6.823944 2.858382 0.000000 20 H 6.754228 6.646939 2.399759 1.101060 0.000000 21 H 7.030747 6.599397 3.090915 1.089942 1.780698 22 H 8.029571 7.911238 3.890324 1.092000 1.771725 23 H 4.915092 5.012820 3.058266 3.342338 3.880937 21 22 23 21 H 0.000000 22 H 1.770028 0.000000 23 H 3.466370 4.129330 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2928772 0.4994352 0.4732734 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.8890171588 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.46D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.023907 0.000447 -0.013574 Rot= 0.999977 0.003910 -0.000592 0.005460 Ang= 0.77 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) = -479.897722905 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008145877 -0.008249275 -0.003571348 2 6 -0.017705895 0.017417627 0.005503645 3 7 -0.002145706 -0.017827118 0.010171232 4 6 0.001177449 0.016244459 -0.001900854 5 1 0.000057165 0.000000389 -0.000574950 6 1 -0.000507599 0.000124164 0.000734870 7 1 0.000406781 0.000356199 0.000082325 8 6 -0.000505330 0.000381193 -0.001683572 9 8 -0.000313934 -0.000602602 0.000688145 10 8 0.000533361 0.000182930 0.000353784 11 6 -0.000172505 0.000024420 -0.000255544 12 6 0.000017698 -0.000022948 0.000068375 13 1 0.000013284 0.000001013 0.000019413 14 1 -0.000013868 0.000097316 0.000005965 15 1 0.000069609 -0.000005767 -0.000075831 16 1 0.000034214 -0.000093127 0.000019523 17 1 -0.000053563 0.000003917 0.000101881 18 1 0.000019695 -0.000362917 -0.000093354 19 6 0.006412185 -0.004587061 -0.007535951 20 1 0.000016126 0.000157916 -0.000443544 21 1 0.000277150 -0.001187581 0.000180690 22 1 -0.000022802 0.000044767 -0.000659113 23 1 0.004260610 -0.002097912 -0.001135786 ------------------------------------------------------------------- Cartesian Forces: Max 0.017827118 RMS 0.004875828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018883048 RMS 0.003128030 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00395 0.00535 0.00566 0.00738 Eigenvalues --- 0.01499 0.01958 0.02161 0.02533 0.02875 Eigenvalues --- 0.05317 0.05528 0.05673 0.05823 0.06770 Eigenvalues --- 0.07268 0.07350 0.07470 0.07688 0.10946 Eigenvalues --- 0.11794 0.12922 0.13623 0.13762 0.14634 Eigenvalues --- 0.15266 0.16001 0.16050 0.16257 0.16412 Eigenvalues --- 0.16967 0.17741 0.18630 0.19687 0.20571 Eigenvalues --- 0.21541 0.22512 0.23435 0.26842 0.28290 Eigenvalues --- 0.30459 0.32572 0.32836 0.33192 0.34143 Eigenvalues --- 0.34324 0.34515 0.34549 0.34583 0.34626 Eigenvalues --- 0.34676 0.34856 0.35110 0.35422 0.35952 Eigenvalues --- 0.36241 0.37496 0.38394 0.47214 0.50143 Eigenvalues --- 0.58748 0.892021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.56029368D-03 EMin= 2.50174412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06322152 RMS(Int)= 0.00225530 Iteration 2 RMS(Cart)= 0.00362528 RMS(Int)= 0.00038847 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00038843 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038843 Iteration 1 RMS(Cart)= 0.00008410 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00002301 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00001204 RMS(Int)= 0.00003491 Iteration 5 RMS(Cart)= 0.00000630 RMS(Int)= 0.00003617 Iteration 6 RMS(Cart)= 0.00000329 RMS(Int)= 0.00003686 Iteration 7 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003722 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52631 -0.00019 0.00000 -0.00551 -0.00551 2.52080 R2 2.78787 0.00079 0.00000 0.00667 0.00667 2.79453 R3 2.04562 0.00024 0.00000 0.00096 0.00096 2.04657 R4 2.68218 0.00314 0.00000 0.01982 0.01982 2.70200 R5 2.05509 0.00018 0.00000 0.00030 0.00030 2.05539 R6 2.77469 0.00408 0.00000 -0.00074 -0.00074 2.77395 R7 2.77049 0.00430 0.00000 0.00041 0.00041 2.77090 R8 2.06295 -0.00050 0.00000 -0.00023 -0.00023 2.06271 R9 2.06347 0.00009 0.00000 -0.00095 -0.00095 2.06252 R10 2.08056 -0.00053 0.00000 -0.00062 -0.00062 2.07995 R11 2.28735 -0.00094 0.00000 -0.00198 -0.00198 2.28536 R12 2.56013 -0.00051 0.00000 -0.00363 -0.00363 2.55650 R13 2.73215 0.00015 0.00000 0.00285 0.00285 2.73500 R14 2.85982 -0.00011 0.00000 -0.00095 -0.00095 2.85886 R15 2.06286 -0.00010 0.00000 -0.00057 -0.00057 2.06229 R16 2.06276 -0.00011 0.00000 -0.00062 -0.00062 2.06214 R17 2.06428 -0.00002 0.00000 -0.00002 -0.00002 2.06426 R18 2.06296 -0.00010 0.00000 -0.00032 -0.00032 2.06264 R19 2.06300 -0.00010 0.00000 -0.00043 -0.00043 2.06258 R20 2.08070 -0.00012 0.00000 0.00149 0.00149 2.08219 R21 2.05969 0.00055 0.00000 0.00014 0.00014 2.05983 R22 2.06358 -0.00060 0.00000 -0.00036 -0.00036 2.06322 A1 2.10084 0.00044 0.00000 0.00418 0.00417 2.10500 A2 2.14132 -0.00015 0.00000 -0.00224 -0.00225 2.13906 A3 2.04059 -0.00029 0.00000 -0.00167 -0.00169 2.03890 A4 2.20695 0.00098 0.00000 -0.00283 -0.00495 2.20200 A5 2.04163 0.00248 0.00000 0.02119 0.01911 2.06073 A6 2.00571 -0.00162 0.00000 0.00885 0.00668 2.01239 A7 1.95543 -0.00617 0.00000 -0.01578 -0.01588 1.93956 A8 2.00559 -0.00792 0.00000 -0.02401 -0.02447 1.98111 A9 1.83619 0.01888 0.00000 0.08451 0.08479 1.92098 A10 1.90629 -0.00071 0.00000 -0.00349 -0.00349 1.90279 A11 1.92132 0.00140 0.00000 -0.00199 -0.00199 1.91933 A12 1.95104 0.00006 0.00000 0.00965 0.00965 1.96069 A13 1.88982 -0.00034 0.00000 -0.00109 -0.00110 1.88872 A14 1.90393 0.00010 0.00000 -0.00312 -0.00312 1.90081 A15 1.89036 -0.00052 0.00000 -0.00024 -0.00025 1.89011 A16 2.20231 -0.00020 0.00000 -0.00277 -0.00278 2.19954 A17 1.92900 -0.00007 0.00000 -0.00050 -0.00050 1.92850 A18 2.15177 0.00026 0.00000 0.00332 0.00332 2.15509 A19 2.02410 0.00006 0.00000 0.00079 0.00079 2.02489 A20 1.87993 0.00005 0.00000 -0.00016 -0.00016 1.87977 A21 1.89577 -0.00003 0.00000 -0.00121 -0.00121 1.89456 A22 1.89534 -0.00004 0.00000 -0.00129 -0.00129 1.89405 A23 1.95596 0.00000 0.00000 0.00113 0.00113 1.95709 A24 1.95625 0.00001 0.00000 0.00064 0.00064 1.95688 A25 1.87911 0.00000 0.00000 0.00074 0.00074 1.87985 A26 1.91372 -0.00001 0.00000 -0.00011 -0.00011 1.91362 A27 1.93844 -0.00001 0.00000 -0.00036 -0.00036 1.93808 A28 1.93853 0.00000 0.00000 0.00051 0.00051 1.93904 A29 1.88961 0.00001 0.00000 -0.00017 -0.00017 1.88945 A30 1.88969 0.00000 0.00000 -0.00004 -0.00004 1.88965 A31 1.89247 0.00001 0.00000 0.00017 0.00017 1.89264 A32 1.98240 -0.00061 0.00000 0.00505 0.00505 1.98744 A33 1.91408 0.00162 0.00000 0.00087 0.00087 1.91495 A34 1.89411 -0.00013 0.00000 0.00036 0.00036 1.89447 A35 1.89763 -0.00059 0.00000 -0.00393 -0.00394 1.89370 A36 1.88107 0.00031 0.00000 -0.00051 -0.00051 1.88056 A37 1.89246 -0.00064 0.00000 -0.00215 -0.00215 1.89031 D1 3.02843 0.00411 0.00000 0.05793 0.05828 3.08671 D2 0.15712 -0.00412 0.00000 -0.06858 -0.06893 0.08819 D3 -0.14627 0.00391 0.00000 0.06797 0.06832 -0.07794 D4 -3.01758 -0.00432 0.00000 -0.05853 -0.05888 -3.07646 D5 0.04111 -0.00017 0.00000 -0.00644 -0.00644 0.03467 D6 -3.08518 -0.00012 0.00000 -0.00981 -0.00980 -3.09498 D7 -3.06924 0.00001 0.00000 -0.01591 -0.01591 -3.08515 D8 0.08766 0.00006 0.00000 -0.01927 -0.01927 0.06839 D9 -1.25664 -0.01581 0.00000 0.00000 0.00000 -1.25664 D10 0.83774 -0.00136 0.00000 0.08221 0.08194 0.91968 D11 1.61947 -0.00719 0.00000 0.12597 0.12587 1.74534 D12 -2.56934 0.00726 0.00000 0.20818 0.20781 -2.36153 D13 -3.02454 -0.00044 0.00000 0.00819 0.00842 -3.01613 D14 -0.95178 -0.00046 0.00000 0.00354 0.00378 -0.94800 D15 1.14997 -0.00013 0.00000 0.00824 0.00848 1.15845 D16 1.06797 0.00022 0.00000 -0.01050 -0.01074 1.05723 D17 3.14074 0.00020 0.00000 -0.01515 -0.01538 3.12535 D18 -1.04070 0.00053 0.00000 -0.01045 -0.01068 -1.05137 D19 -1.20424 -0.00050 0.00000 -0.00453 -0.00455 -1.20878 D20 0.92286 -0.00050 0.00000 -0.00547 -0.00550 0.91736 D21 2.98730 -0.00042 0.00000 -0.00735 -0.00738 2.97992 D22 0.95487 0.00056 0.00000 0.02261 0.02264 0.97751 D23 3.08196 0.00056 0.00000 0.02167 0.02169 3.10366 D24 -1.13678 0.00065 0.00000 0.01979 0.01981 -1.11697 D25 3.12076 -0.00003 0.00000 0.00499 0.00500 3.12576 D26 -0.00606 0.00002 0.00000 0.00181 0.00181 -0.00426 D27 3.13938 -0.00000 0.00000 -0.00120 -0.00120 3.13818 D28 -1.02171 0.00001 0.00000 -0.00064 -0.00064 -1.02235 D29 1.01720 -0.00002 0.00000 -0.00113 -0.00113 1.01607 D30 3.14152 0.00000 0.00000 0.00392 0.00392 -3.13774 D31 -1.05399 0.00000 0.00000 0.00342 0.00342 -1.05057 D32 1.05369 0.00001 0.00000 0.00373 0.00373 1.05742 D33 1.05732 0.00001 0.00000 0.00485 0.00485 1.06217 D34 -3.13819 0.00001 0.00000 0.00434 0.00434 -3.13384 D35 -1.03051 0.00001 0.00000 0.00465 0.00465 -1.02586 D36 -1.05783 -0.00001 0.00000 0.00261 0.00261 -1.05522 D37 1.02985 -0.00001 0.00000 0.00211 0.00211 1.03196 D38 3.13752 -0.00001 0.00000 0.00242 0.00242 3.13994 Item Value Threshold Converged? Maximum Force 0.012513 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.171961 0.001800 NO RMS Displacement 0.064681 0.001200 NO Predicted change in Energy=-1.955391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190661 0.056196 0.043095 2 6 0 1.232125 0.619804 0.657199 3 7 0 1.692281 0.326512 1.978818 4 6 0 0.770662 0.858142 2.990130 5 1 0 1.214842 0.729592 3.978887 6 1 0 0.610277 1.924911 2.824226 7 1 0 -0.207797 0.354472 2.970448 8 6 0 -0.220485 0.503045 -1.305291 9 8 0 0.328365 1.349571 -1.972159 10 8 0 -1.328218 -0.161462 -1.707213 11 6 0 -1.847844 0.199583 -3.008867 12 6 0 -3.070773 -0.652329 -3.268465 13 1 0 -3.487585 -0.407550 -4.248056 14 1 0 -2.817772 -1.714073 -3.260105 15 1 0 -3.840368 -0.474856 -2.515119 16 1 0 -2.082354 1.265402 -3.005651 17 1 0 -1.066314 0.033936 -3.752221 18 1 0 -0.378259 -0.752812 0.484374 19 6 0 1.926585 -1.101866 2.213053 20 1 0 1.005841 -1.706586 2.237856 21 1 0 2.580668 -1.499371 1.436973 22 1 0 2.427255 -1.218245 3.176297 23 1 0 1.712953 1.467982 0.175099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333952 0.000000 3 N 2.464743 1.429839 0.000000 4 C 3.108784 2.390046 1.467911 0.000000 5 H 4.122241 3.323547 2.095399 1.091541 0.000000 6 H 3.376813 2.604996 2.107208 1.091441 1.768482 7 H 2.969366 2.737681 2.143457 1.100660 1.783694 8 C 1.478803 2.444396 3.804629 4.422567 5.480330 9 O 2.398547 2.874520 4.303153 5.006140 6.048567 10 O 2.327647 3.571579 4.790444 5.244989 6.292286 11 C 3.672946 4.806541 6.117646 6.578620 7.647854 12 C 4.701637 5.961887 7.153935 7.497210 8.532310 13 H 5.670849 6.884232 8.132885 8.492702 9.544030 14 H 4.805793 6.098682 7.207696 7.652358 8.639241 15 H 4.803713 6.082110 7.172716 7.303851 8.317328 16 H 3.990442 4.981871 6.322524 6.652439 7.742246 17 H 3.998113 5.006900 6.367123 7.036554 8.090590 18 H 1.083000 2.123035 2.772262 3.192805 4.116687 19 C 3.010525 2.422210 1.466298 2.404503 2.641777 20 H 2.930682 2.821662 2.161432 2.683106 3.001638 21 H 3.174086 2.630118 2.101590 3.353548 3.646242 22 H 4.055059 3.339553 2.088161 2.662769 2.430671 23 H 2.080371 1.087668 2.134662 3.030547 3.906679 6 7 8 9 10 6 H 0.000000 7 H 1.776767 0.000000 8 C 4.445759 4.278338 0.000000 9 O 4.838987 5.070212 1.209361 0.000000 10 O 5.352070 4.837566 1.352843 2.257805 0.000000 11 C 6.560800 6.202093 2.375408 2.670791 1.447297 12 C 7.570547 6.937891 3.648711 4.152367 2.390598 13 H 8.500002 7.965206 4.490323 4.777935 3.343548 14 H 7.874821 7.064747 3.934821 4.576341 2.653460 15 H 7.353620 6.631350 3.939991 4.582758 2.657409 16 H 6.455438 6.329101 2.634192 2.624263 2.071377 17 H 7.045311 6.784842 2.631152 2.616228 2.070950 18 H 3.690841 2.726848 2.192024 3.309665 2.460725 19 C 3.356721 2.692611 4.423165 5.106843 5.181369 20 H 3.699739 2.501514 4.352038 5.246265 4.837232 21 H 4.187197 3.682909 4.401834 4.981116 5.191849 22 H 3.647573 3.075599 5.482517 6.124182 6.250522 23 H 2.905607 3.569757 2.619320 2.557699 3.930255 11 12 13 14 15 11 C 0.000000 12 C 1.512845 0.000000 13 H 2.143117 1.092359 0.000000 14 H 2.160083 1.091503 1.769661 0.000000 15 H 2.160742 1.091468 1.769762 1.770978 0.000000 16 H 1.091318 2.173415 2.513367 3.079424 2.521850 17 H 1.091239 2.173209 2.510640 2.522958 3.079718 18 H 3.907617 4.619906 5.673008 4.571255 4.589163 19 C 6.573320 7.431199 8.458206 7.269057 7.483749 20 H 6.269379 6.931798 7.996589 6.696840 6.898817 21 H 6.501051 7.402528 8.386616 7.159036 7.609097 22 H 7.651337 8.490202 9.526992 8.317657 8.498702 23 H 4.942242 6.264016 7.080080 6.515641 6.469255 16 17 18 19 20 16 H 0.000000 17 H 1.762445 0.000000 18 H 4.376917 4.363615 0.000000 19 C 6.993599 6.769933 2.902150 0.000000 20 H 6.772299 6.572996 2.429016 1.101849 0.000000 21 H 7.008898 6.525278 3.196880 1.090016 1.778885 22 H 8.044971 7.859857 3.915863 1.091812 1.771881 23 H 4.956064 5.020424 3.066063 3.286794 3.851345 21 22 23 21 H 0.000000 22 H 1.768563 0.000000 23 H 3.339228 4.090627 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2657995 0.4977006 0.4738632 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.1936267013 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.98D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.014077 0.002133 0.013272 Rot= 0.999999 0.000290 0.000945 0.000182 Ang= 0.12 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 Symmetry not 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) = -479.899698444 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004419040 -0.005502384 -0.003019962 2 6 -0.006801958 0.010955213 0.003459504 3 7 -0.003148345 -0.009488071 -0.000647091 4 6 0.003293679 0.005194678 0.000145465 5 1 -0.000018281 -0.000095962 0.000190313 6 1 0.000052796 -0.000130452 -0.000002537 7 1 -0.000056251 -0.000032582 0.000186444 8 6 0.000193161 0.000120614 0.000909928 9 8 -0.000025522 0.000105709 -0.000321006 10 8 -0.000354121 -0.000090461 -0.000463225 11 6 0.000242365 -0.000097489 0.000365542 12 6 -0.000036931 -0.000050291 -0.000058407 13 1 -0.000001442 0.000020648 0.000014532 14 1 -0.000006650 -0.000009775 -0.000008516 15 1 -0.000003429 0.000008818 0.000031611 16 1 -0.000021677 0.000039619 -0.000013324 17 1 0.000026424 -0.000000012 -0.000063107 18 1 0.000043471 -0.000047642 -0.000007576 19 6 0.000877015 -0.000617965 -0.000294511 20 1 -0.000049026 0.000529777 -0.000290472 21 1 0.000087407 0.000084113 0.000046445 22 1 0.000140930 0.000001703 0.000042441 23 1 0.001147343 -0.000897805 -0.000202492 ------------------------------------------------------------------- Cartesian Forces: Max 0.010955213 RMS 0.002349410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304186 RMS 0.001108112 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-1.96D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0010D+00 9.2094D-01 Trust test= 1.01D+00 RLast= 3.07D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00395 0.00534 0.00567 0.00737 Eigenvalues --- 0.01414 0.01934 0.02159 0.02490 0.02883 Eigenvalues --- 0.05308 0.05530 0.05672 0.05824 0.06752 Eigenvalues --- 0.07265 0.07328 0.07461 0.07693 0.10958 Eigenvalues --- 0.11853 0.12900 0.13625 0.13914 0.14744 Eigenvalues --- 0.15748 0.16008 0.16065 0.16244 0.16382 Eigenvalues --- 0.17142 0.17676 0.18625 0.19845 0.20605 Eigenvalues --- 0.21527 0.22514 0.23408 0.26844 0.28287 Eigenvalues --- 0.30458 0.32561 0.32847 0.33242 0.34130 Eigenvalues --- 0.34339 0.34515 0.34553 0.34585 0.34627 Eigenvalues --- 0.34678 0.34854 0.35116 0.35433 0.35980 Eigenvalues --- 0.36239 0.37544 0.38468 0.47202 0.50156 Eigenvalues --- 0.58739 0.892261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48672579D-04 EMin= 2.50173788D-03 Quartic linear search produced a step of 0.19126. Iteration 1 RMS(Cart)= 0.02595268 RMS(Int)= 0.00038708 Iteration 2 RMS(Cart)= 0.00068875 RMS(Int)= 0.00014882 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014882 Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00001068 Iteration 4 RMS(Cart)= 0.00000397 RMS(Int)= 0.00001143 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001185 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001208 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52080 0.00004 -0.00105 -0.00002 -0.00107 2.51973 R2 2.79453 -0.00035 0.00127 -0.00144 -0.00016 2.79437 R3 2.04657 0.00001 0.00018 -0.00008 0.00010 2.04667 R4 2.70200 0.00074 0.00379 -0.00104 0.00275 2.70476 R5 2.05539 -0.00010 0.00006 -0.00048 -0.00042 2.05498 R6 2.77395 0.00009 -0.00014 -0.00463 -0.00477 2.76918 R7 2.77090 0.00009 0.00008 -0.00177 -0.00170 2.76921 R8 2.06271 0.00018 -0.00004 0.00074 0.00070 2.06341 R9 2.06252 -0.00013 -0.00018 -0.00007 -0.00025 2.06228 R10 2.07995 0.00006 -0.00012 0.00099 0.00087 2.08081 R11 2.28536 0.00024 -0.00038 0.00027 -0.00011 2.28525 R12 2.55650 0.00027 -0.00069 0.00123 0.00053 2.55704 R13 2.73500 -0.00033 0.00054 -0.00127 -0.00073 2.73427 R14 2.85886 0.00006 -0.00018 0.00036 0.00017 2.85904 R15 2.06229 0.00004 -0.00011 0.00021 0.00010 2.06240 R16 2.06214 0.00006 -0.00012 0.00028 0.00017 2.06231 R17 2.06426 -0.00001 -0.00000 -0.00001 -0.00001 2.06424 R18 2.06264 0.00001 -0.00006 0.00010 0.00004 2.06268 R19 2.06258 0.00003 -0.00008 0.00009 0.00001 2.06258 R20 2.08219 -0.00026 0.00029 -0.00042 -0.00014 2.08206 R21 2.05983 -0.00001 0.00003 -0.00002 0.00001 2.05984 R22 2.06322 0.00010 -0.00007 0.00038 0.00031 2.06354 A1 2.10500 0.00007 0.00080 0.00072 0.00151 2.10651 A2 2.13906 -0.00006 -0.00043 -0.00195 -0.00239 2.13668 A3 2.03890 -0.00002 -0.00032 0.00132 0.00099 2.03989 A4 2.20200 -0.00002 -0.00095 -0.00402 -0.00575 2.19625 A5 2.06073 0.00096 0.00365 0.00437 0.00724 2.06797 A6 2.01239 -0.00044 0.00128 0.00298 0.00346 2.01585 A7 1.93956 0.00030 -0.00304 0.01692 0.01376 1.95332 A8 1.98111 -0.00135 -0.00468 0.00379 -0.00124 1.97987 A9 1.92098 0.00336 0.01622 -0.00276 0.01341 1.93439 A10 1.90279 0.00003 -0.00067 0.00100 0.00033 1.90313 A11 1.91933 -0.00007 -0.00038 -0.00060 -0.00099 1.91834 A12 1.96069 0.00020 0.00185 0.00240 0.00424 1.96493 A13 1.88872 0.00002 -0.00021 -0.00012 -0.00033 1.88839 A14 1.90081 -0.00018 -0.00060 -0.00268 -0.00328 1.89753 A15 1.89011 -0.00000 -0.00005 -0.00011 -0.00016 1.88994 A16 2.19954 0.00024 -0.00053 0.00109 0.00056 2.20010 A17 1.92850 0.00005 -0.00010 0.00032 0.00022 1.92872 A18 2.15509 -0.00029 0.00064 -0.00138 -0.00075 2.15434 A19 2.02489 -0.00015 0.00015 -0.00067 -0.00052 2.02436 A20 1.87977 0.00001 -0.00003 0.00018 0.00015 1.87992 A21 1.89456 -0.00000 -0.00023 0.00030 0.00007 1.89463 A22 1.89405 0.00003 -0.00025 0.00049 0.00025 1.89429 A23 1.95709 -0.00002 0.00022 -0.00036 -0.00015 1.95695 A24 1.95688 -0.00001 0.00012 -0.00037 -0.00025 1.95663 A25 1.87985 0.00000 0.00014 -0.00018 -0.00004 1.87981 A26 1.91362 -0.00001 -0.00002 -0.00004 -0.00006 1.91355 A27 1.93808 0.00002 -0.00007 0.00001 -0.00006 1.93802 A28 1.93904 -0.00003 0.00010 -0.00013 -0.00004 1.93900 A29 1.88945 0.00000 -0.00003 0.00009 0.00006 1.88950 A30 1.88965 0.00001 -0.00001 0.00009 0.00008 1.88973 A31 1.89264 0.00000 0.00003 -0.00001 0.00003 1.89267 A32 1.98744 -0.00074 0.00096 -0.00301 -0.00205 1.98540 A33 1.91495 0.00001 0.00017 -0.00073 -0.00056 1.91438 A34 1.89447 0.00017 0.00007 0.00093 0.00100 1.89546 A35 1.89370 0.00027 -0.00075 0.00059 -0.00016 1.89354 A36 1.88056 0.00036 -0.00010 0.00249 0.00239 1.88295 A37 1.89031 -0.00004 -0.00041 -0.00011 -0.00052 1.88979 D1 3.08671 0.00207 0.01115 0.01131 0.02257 3.10927 D2 0.08819 -0.00232 -0.01318 -0.01841 -0.03170 0.05649 D3 -0.07794 0.00209 0.01307 0.01599 0.02917 -0.04878 D4 -3.07646 -0.00230 -0.01126 -0.01373 -0.02510 -3.10156 D5 0.03467 0.00003 -0.00123 -0.00586 -0.00709 0.02758 D6 -3.09498 -0.00011 -0.00187 -0.00854 -0.01041 -3.10539 D7 -3.08515 0.00001 -0.00304 -0.01024 -0.01329 -3.09844 D8 0.06839 -0.00013 -0.00369 -0.01292 -0.01661 0.05177 D9 -1.25664 -0.00730 0.00000 0.00000 -0.00000 -1.25664 D10 0.91968 -0.00362 0.01567 0.01272 0.02832 0.94800 D11 1.74534 -0.00292 0.02407 0.02912 0.05314 1.79848 D12 -2.36153 0.00076 0.03975 0.04184 0.08147 -2.28006 D13 -3.01613 0.00047 0.00161 0.00954 0.01128 -3.00485 D14 -0.94800 0.00047 0.00072 0.00965 0.01050 -0.93751 D15 1.15845 0.00055 0.00162 0.01068 0.01243 1.17089 D16 1.05723 -0.00052 -0.00205 -0.00588 -0.00807 1.04917 D17 3.12535 -0.00052 -0.00294 -0.00578 -0.00885 3.11650 D18 -1.05137 -0.00044 -0.00204 -0.00474 -0.00691 -1.05829 D19 -1.20878 -0.00086 -0.00087 0.00123 0.00036 -1.20842 D20 0.91736 -0.00103 -0.00105 -0.00064 -0.00168 0.91568 D21 2.97992 -0.00097 -0.00141 -0.00065 -0.00205 2.97787 D22 0.97751 0.00117 0.00433 0.02436 0.02868 1.00619 D23 3.10366 0.00101 0.00415 0.02249 0.02663 3.13029 D24 -1.11697 0.00107 0.00379 0.02248 0.02626 -1.09071 D25 3.12576 0.00010 0.00096 0.00309 0.00404 3.12980 D26 -0.00426 -0.00004 0.00035 0.00047 0.00081 -0.00344 D27 3.13818 0.00002 -0.00023 0.00090 0.00067 3.13885 D28 -1.02235 -0.00001 -0.00012 0.00074 0.00062 -1.02173 D29 1.01607 0.00001 -0.00022 0.00096 0.00074 1.01681 D30 -3.13774 -0.00003 0.00075 0.00210 0.00285 -3.13489 D31 -1.05057 -0.00002 0.00065 0.00219 0.00284 -1.04773 D32 1.05742 -0.00002 0.00071 0.00210 0.00281 1.06023 D33 1.06217 -0.00002 0.00093 0.00183 0.00275 1.06492 D34 -3.13384 -0.00001 0.00083 0.00192 0.00275 -3.13110 D35 -1.02586 -0.00001 0.00089 0.00182 0.00271 -1.02315 D36 -1.05522 0.00000 0.00050 0.00260 0.00310 -1.05212 D37 1.03196 0.00001 0.00040 0.00269 0.00309 1.03505 D38 3.13994 0.00001 0.00046 0.00260 0.00306 -3.14019 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.079698 0.001800 NO RMS Displacement 0.025925 0.001200 NO Predicted change in Energy=-1.010650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169321 0.077590 0.053225 2 6 0 1.216811 0.632621 0.663647 3 7 0 1.675401 0.327374 1.984681 4 6 0 0.772330 0.852761 3.012198 5 1 0 1.232339 0.718264 3.993303 6 1 0 0.611335 1.920589 2.854785 7 1 0 -0.208086 0.351519 3.009849 8 6 0 -0.229344 0.509072 -1.303792 9 8 0 0.331340 1.340384 -1.979784 10 8 0 -1.339034 -0.153220 -1.704923 11 6 0 -1.843170 0.190734 -3.016828 12 6 0 -3.071380 -0.654433 -3.274070 13 1 0 -3.475023 -0.424152 -4.262642 14 1 0 -2.828621 -1.718167 -3.243058 15 1 0 -3.847398 -0.455620 -2.532734 16 1 0 -2.068152 1.258537 -3.033431 17 1 0 -1.056443 0.005876 -3.750232 18 1 0 -0.417529 -0.710638 0.508535 19 6 0 1.932710 -1.099522 2.197182 20 1 0 1.021154 -1.718305 2.206549 21 1 0 2.596176 -1.473139 1.417204 22 1 0 2.432274 -1.223749 3.160208 23 1 0 1.737734 1.445623 0.163438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333384 0.000000 3 N 2.461949 1.431297 0.000000 4 C 3.117696 2.400357 1.465387 0.000000 5 H 4.130943 3.330794 2.093720 1.091909 0.000000 6 H 3.382420 2.612767 2.104198 1.091309 1.768461 7 H 2.993175 2.759350 2.144545 1.101119 1.782276 8 C 1.478717 2.444881 3.804618 4.444011 5.499045 9 O 2.398755 2.876233 4.306933 5.035090 6.072611 10 O 2.327979 3.572116 4.788628 5.265081 6.311991 11 C 3.672621 4.806730 6.116707 6.605170 7.673265 12 C 4.702009 5.962441 7.151946 7.520831 8.556928 13 H 5.670951 6.884649 8.131463 8.520200 9.572095 14 H 4.803944 6.095414 7.197201 7.661902 8.648267 15 H 4.806821 6.086652 7.177843 7.334850 8.352898 16 H 3.991035 4.985091 6.329510 6.691981 7.782039 17 H 3.996739 5.004280 6.360468 7.056351 8.106070 18 H 1.083052 2.121196 2.763481 3.182500 4.111865 19 C 3.015243 2.421686 1.465401 2.412911 2.649701 20 H 2.930471 2.818809 2.159183 2.705801 3.028855 21 H 3.186664 2.627684 2.100406 3.358605 3.646723 22 H 4.058052 3.340101 2.088230 2.662557 2.430084 23 H 2.084127 1.087447 2.138057 3.065766 3.930946 6 7 8 9 10 6 H 0.000000 7 H 1.776929 0.000000 8 C 4.471340 4.316569 0.000000 9 O 4.877304 5.115200 1.209303 0.000000 10 O 5.375459 4.874718 1.353125 2.257554 0.000000 11 C 6.594910 6.246614 2.374925 2.669391 1.446912 12 C 7.599736 6.978397 3.648686 4.151262 2.390494 13 H 8.535449 8.010223 4.490004 4.776340 3.343319 14 H 7.890344 7.088699 3.934157 4.575582 2.652129 15 H 7.385935 6.679543 3.940970 4.581838 2.658686 16 H 6.503003 6.387782 2.633356 2.621914 2.071136 17 H 7.076289 6.821867 2.631040 2.615595 2.070859 18 H 3.672438 2.725548 2.192632 3.310473 2.461561 19 C 3.361479 2.710895 4.418016 5.095545 5.179403 20 H 3.718832 2.537812 4.341364 5.230373 4.829036 21 H 4.186123 3.705372 4.395059 4.958319 5.193818 22 H 3.646363 3.078242 5.478519 6.116226 6.248063 23 H 2.955963 3.617365 2.626650 2.565623 3.938727 11 12 13 14 15 11 C 0.000000 12 C 1.512937 0.000000 13 H 2.143147 1.092351 0.000000 14 H 2.160138 1.091523 1.769707 0.000000 15 H 2.160798 1.091472 1.769812 1.771014 0.000000 16 H 1.091373 2.173437 2.514297 3.079452 2.520863 17 H 1.091327 2.173179 2.509386 2.523919 3.079726 18 H 3.908083 4.621059 5.674018 4.571973 4.591117 19 C 6.565664 7.427895 8.451570 7.255977 7.496424 20 H 6.255594 6.922271 7.983788 6.672254 6.910714 21 H 6.491296 7.402670 8.379767 7.155872 7.626074 22 H 7.644342 8.486121 9.520200 8.302004 8.510810 23 H 4.950931 6.273299 7.089364 6.516547 6.486738 16 17 18 19 20 16 H 0.000000 17 H 1.762532 0.000000 18 H 4.375812 4.365628 0.000000 19 C 6.994759 6.747494 2.919997 0.000000 20 H 6.772206 6.540065 2.443041 1.101778 0.000000 21 H 7.001868 6.498578 3.238751 1.090020 1.778727 22 H 8.048399 7.838195 3.926325 1.091977 1.773503 23 H 4.973906 5.019673 3.068177 3.263724 3.833827 21 22 23 21 H 0.000000 22 H 1.768367 0.000000 23 H 3.290596 4.072905 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2663159 0.4965299 0.4731440 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.9452575001 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.07D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.007889 0.003064 0.001211 Rot= 1.000000 -0.000199 0.000280 -0.000507 Ang= -0.07 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 Symmetry not 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) = -479.899821224 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003299063 -0.003885089 -0.002265563 2 6 -0.004338425 0.007456231 0.003015402 3 7 -0.001464629 -0.007348095 -0.001240847 4 6 0.002344636 0.003955754 0.000110188 5 1 -0.000027076 -0.000057670 -0.000004005 6 1 0.000002020 -0.000089108 -0.000005607 7 1 -0.000115201 -0.000008731 0.000116328 8 6 -0.000016982 -0.000053047 0.000403936 9 8 0.000074151 0.000096760 -0.000128865 10 8 -0.000142193 -0.000000207 -0.000181629 11 6 0.000098006 -0.000072940 0.000159974 12 6 -0.000010715 -0.000033018 -0.000033578 13 1 -0.000012619 0.000023589 0.000019363 14 1 -0.000007397 0.000002397 -0.000021744 15 1 -0.000004762 -0.000006266 0.000029551 16 1 -0.000006070 0.000006587 -0.000030969 17 1 0.000009673 0.000006784 -0.000016977 18 1 -0.000033227 -0.000000810 -0.000048858 19 6 0.000165368 -0.000171950 0.000081348 20 1 -0.000017733 0.000216163 -0.000078772 21 1 0.000034790 0.000036187 0.000003034 22 1 0.000046727 -0.000008838 0.000016760 23 1 0.000122597 -0.000064683 0.000101531 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456231 RMS 0.001676560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366245 RMS 0.000793978 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 25 out of 31 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 1 2 3 DE= -1.23D-04 DEPred=-1.01D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0010D+00 3.9495D-01 Trust test= 1.21D+00 RLast= 1.32D-01 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00250 0.00395 0.00531 0.00566 0.00731 Eigenvalues --- 0.01206 0.01918 0.02158 0.02491 0.02879 Eigenvalues --- 0.05307 0.05529 0.05673 0.05825 0.06750 Eigenvalues --- 0.07262 0.07315 0.07462 0.07694 0.10956 Eigenvalues --- 0.11868 0.12873 0.13627 0.13947 0.14734 Eigenvalues --- 0.15766 0.16007 0.16061 0.16236 0.16373 Eigenvalues --- 0.17199 0.17615 0.18646 0.19993 0.20719 Eigenvalues --- 0.21512 0.22559 0.23538 0.26821 0.28295 Eigenvalues --- 0.30467 0.32558 0.32853 0.33260 0.34117 Eigenvalues --- 0.34337 0.34515 0.34553 0.34582 0.34627 Eigenvalues --- 0.34678 0.34854 0.35122 0.35433 0.35985 Eigenvalues --- 0.36241 0.37518 0.38502 0.47193 0.50167 Eigenvalues --- 0.58722 0.892171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.60698416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08350 -0.08350 Iteration 1 RMS(Cart)= 0.00226066 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51973 0.00005 -0.00009 0.00011 0.00002 2.51975 R2 2.79437 -0.00019 -0.00001 -0.00058 -0.00059 2.79378 R3 2.04667 -0.00000 0.00001 0.00003 0.00004 2.04671 R4 2.70476 0.00013 0.00023 -0.00018 0.00005 2.70480 R5 2.05498 -0.00004 -0.00003 -0.00004 -0.00008 2.05490 R6 2.76918 0.00016 -0.00040 0.00023 -0.00017 2.76901 R7 2.76921 -0.00003 -0.00014 -0.00007 -0.00021 2.76900 R8 2.06341 -0.00001 0.00006 -0.00007 -0.00001 2.06340 R9 2.06228 -0.00009 -0.00002 -0.00022 -0.00024 2.06204 R10 2.08081 0.00011 0.00007 0.00029 0.00036 2.08118 R11 2.28525 0.00017 -0.00001 0.00013 0.00012 2.28537 R12 2.55704 0.00012 0.00004 0.00042 0.00046 2.55750 R13 2.73427 -0.00014 -0.00006 -0.00051 -0.00057 2.73370 R14 2.85904 0.00004 0.00001 0.00015 0.00017 2.85921 R15 2.06240 0.00001 0.00001 0.00004 0.00005 2.06244 R16 2.06231 0.00002 0.00001 0.00007 0.00008 2.06239 R17 2.06424 -0.00001 -0.00000 -0.00002 -0.00002 2.06422 R18 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06267 R19 2.06258 0.00002 0.00000 0.00006 0.00006 2.06264 R20 2.08206 -0.00011 -0.00001 -0.00028 -0.00029 2.08176 R21 2.05984 0.00001 0.00000 0.00005 0.00005 2.05989 R22 2.06354 0.00004 0.00003 0.00008 0.00011 2.06364 A1 2.10651 0.00005 0.00013 0.00019 0.00031 2.10682 A2 2.13668 0.00003 -0.00020 0.00027 0.00007 2.13674 A3 2.03989 -0.00009 0.00008 -0.00045 -0.00037 2.03952 A4 2.19625 0.00025 -0.00048 0.00100 0.00048 2.19673 A5 2.06797 0.00025 0.00060 0.00024 0.00081 2.06878 A6 2.01585 -0.00031 0.00029 -0.00137 -0.00111 2.01474 A7 1.95332 -0.00029 0.00115 0.00047 0.00160 1.95492 A8 1.97987 -0.00041 -0.00010 0.00029 0.00016 1.98003 A9 1.93439 0.00219 0.00112 0.00054 0.00164 1.93604 A10 1.90313 -0.00004 0.00003 -0.00049 -0.00046 1.90267 A11 1.91834 -0.00003 -0.00008 0.00000 -0.00008 1.91826 A12 1.96493 0.00017 0.00035 0.00093 0.00129 1.96622 A13 1.88839 0.00003 -0.00003 0.00028 0.00025 1.88864 A14 1.89753 -0.00009 -0.00027 -0.00060 -0.00087 1.89666 A15 1.88994 -0.00005 -0.00001 -0.00014 -0.00016 1.88978 A16 2.20010 0.00004 0.00005 0.00028 0.00033 2.20043 A17 1.92872 -0.00000 0.00002 -0.00012 -0.00010 1.92862 A18 2.15434 -0.00003 -0.00006 -0.00017 -0.00023 2.15411 A19 2.02436 0.00004 -0.00004 0.00016 0.00012 2.02448 A20 1.87992 0.00000 0.00001 0.00010 0.00011 1.88003 A21 1.89463 0.00000 0.00001 0.00006 0.00007 1.89469 A22 1.89429 0.00002 0.00002 0.00039 0.00041 1.89470 A23 1.95695 -0.00002 -0.00001 -0.00034 -0.00035 1.95660 A24 1.95663 0.00001 -0.00002 0.00004 0.00002 1.95665 A25 1.87981 -0.00001 -0.00000 -0.00022 -0.00022 1.87958 A26 1.91355 -0.00001 -0.00001 -0.00004 -0.00004 1.91351 A27 1.93802 0.00002 -0.00000 0.00016 0.00015 1.93817 A28 1.93900 -0.00001 -0.00000 -0.00013 -0.00013 1.93887 A29 1.88950 -0.00000 0.00000 0.00006 0.00007 1.88957 A30 1.88973 0.00000 0.00001 -0.00004 -0.00004 1.88970 A31 1.89267 -0.00000 0.00000 -0.00001 -0.00001 1.89266 A32 1.98540 -0.00029 -0.00017 -0.00148 -0.00165 1.98374 A33 1.91438 -0.00001 -0.00005 -0.00017 -0.00022 1.91417 A34 1.89546 0.00008 0.00008 0.00060 0.00069 1.89615 A35 1.89354 0.00012 -0.00001 0.00040 0.00038 1.89392 A36 1.88295 0.00012 0.00020 0.00069 0.00089 1.88385 A37 1.88979 -0.00001 -0.00004 0.00003 -0.00002 1.88977 D1 3.10927 0.00137 0.00188 -0.00210 -0.00021 3.10906 D2 0.05649 -0.00145 -0.00265 -0.00009 -0.00274 0.05374 D3 -0.04878 0.00139 0.00244 -0.00158 0.00086 -0.04791 D4 -3.10156 -0.00142 -0.00210 0.00043 -0.00167 -3.10324 D5 0.02758 0.00003 -0.00059 0.00005 -0.00054 0.02704 D6 -3.10539 -0.00002 -0.00087 -0.00029 -0.00116 -3.10655 D7 -3.09844 0.00000 -0.00111 -0.00045 -0.00156 -3.10000 D8 0.05177 -0.00004 -0.00139 -0.00079 -0.00218 0.04960 D9 -1.25664 -0.00537 -0.00000 0.00000 -0.00000 -1.25664 D10 0.94800 -0.00296 0.00236 0.00135 0.00372 0.95172 D11 1.79848 -0.00260 0.00444 -0.00189 0.00255 1.80103 D12 -2.28006 -0.00020 0.00680 -0.00053 0.00627 -2.27380 D13 -3.00485 0.00048 0.00094 0.00018 0.00113 -3.00371 D14 -0.93751 0.00048 0.00088 0.00023 0.00111 -0.93639 D15 1.17089 0.00051 0.00104 0.00067 0.00172 1.17261 D16 1.04917 -0.00050 -0.00067 -0.00100 -0.00168 1.04749 D17 3.11650 -0.00050 -0.00074 -0.00095 -0.00170 3.11480 D18 -1.05829 -0.00047 -0.00058 -0.00051 -0.00110 -1.05938 D19 -1.20842 -0.00050 0.00003 0.00153 0.00157 -1.20685 D20 0.91568 -0.00056 -0.00014 0.00089 0.00075 0.91643 D21 2.97787 -0.00052 -0.00017 0.00118 0.00101 2.97888 D22 1.00619 0.00059 0.00239 0.00284 0.00523 1.01142 D23 3.13029 0.00053 0.00222 0.00220 0.00442 3.13471 D24 -1.09071 0.00056 0.00219 0.00249 0.00468 -1.08603 D25 3.12980 0.00003 0.00034 0.00018 0.00051 3.13031 D26 -0.00344 -0.00001 0.00007 -0.00016 -0.00009 -0.00353 D27 3.13885 0.00002 0.00006 0.00127 0.00133 3.14017 D28 -1.02173 -0.00000 0.00005 0.00096 0.00101 -1.02072 D29 1.01681 -0.00000 0.00006 0.00094 0.00100 1.01781 D30 -3.13489 -0.00004 0.00024 -0.00295 -0.00272 -3.13761 D31 -1.04773 -0.00003 0.00024 -0.00280 -0.00256 -1.05029 D32 1.06023 -0.00002 0.00023 -0.00280 -0.00256 1.05766 D33 1.06492 -0.00002 0.00023 -0.00289 -0.00266 1.06226 D34 -3.13110 -0.00002 0.00023 -0.00274 -0.00251 -3.13360 D35 -1.02315 -0.00001 0.00023 -0.00273 -0.00251 -1.02565 D36 -1.05212 -0.00001 0.00026 -0.00239 -0.00213 -1.05425 D37 1.03505 0.00000 0.00026 -0.00223 -0.00198 1.03307 D38 -3.14019 0.00000 0.00026 -0.00223 -0.00198 3.14102 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.009205 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-2.281931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167759 0.077936 0.053031 2 6 0 1.215561 0.631926 0.663885 3 7 0 1.673579 0.326977 1.985212 4 6 0 0.772258 0.852921 3.013851 5 1 0 1.234178 0.718569 3.994071 6 1 0 0.611272 1.920585 2.856184 7 1 0 -0.208624 0.352163 3.014720 8 6 0 -0.230070 0.509287 -1.303933 9 8 0 0.331024 1.340228 -1.980153 10 8 0 -1.339644 -0.153322 -1.705684 11 6 0 -1.842789 0.189832 -3.017850 12 6 0 -3.071960 -0.654162 -3.274879 13 1 0 -3.476444 -0.422299 -4.262724 14 1 0 -2.830134 -1.718144 -3.245357 15 1 0 -3.847044 -0.455514 -2.532474 16 1 0 -2.066874 1.257830 -3.035568 17 1 0 -1.056129 0.003786 -3.751089 18 1 0 -0.420788 -0.708958 0.508506 19 6 0 1.934211 -1.099266 2.197289 20 1 0 1.023435 -1.718959 2.203587 21 1 0 2.600042 -1.470473 1.418137 22 1 0 2.432216 -1.223551 3.161176 23 1 0 1.739712 1.442606 0.163369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333393 0.000000 3 N 2.462283 1.431321 0.000000 4 C 3.119692 2.401603 1.465297 0.000000 5 H 4.132730 3.331365 2.093307 1.091903 0.000000 6 H 3.383745 2.613806 2.103967 1.091184 1.768514 7 H 2.998077 2.762787 2.145509 1.101311 1.781870 8 C 1.478405 2.444830 3.804680 4.445897 5.500606 9 O 2.398724 2.876636 4.307349 5.037086 6.074002 10 O 2.327837 3.572191 4.788833 5.267511 6.314425 11 C 3.672211 4.806675 6.116722 6.607539 7.675567 12 C 4.701780 5.962442 7.152016 7.523127 8.559489 13 H 5.670642 6.884604 8.131473 8.522100 9.574246 14 H 4.805479 6.096938 7.198945 7.665852 8.652487 15 H 4.805002 6.085163 7.176284 7.335644 8.354225 16 H 3.990636 4.985186 6.329747 6.694780 7.784829 17 H 3.996839 5.004710 6.360888 7.058926 8.108262 18 H 1.083073 2.121262 2.764091 3.184271 4.114111 19 C 3.017283 2.421737 1.465290 2.414113 2.650093 20 H 2.930171 2.816781 2.157830 2.708170 3.031797 21 H 3.190154 2.627883 2.100175 3.359354 3.645947 22 H 4.059828 3.340586 2.088674 2.662499 2.429165 23 H 2.084595 1.087406 2.137314 3.067400 3.931166 6 7 8 9 10 6 H 0.000000 7 H 1.776882 0.000000 8 C 4.472828 4.321563 0.000000 9 O 4.879090 5.120180 1.209365 0.000000 10 O 5.377528 4.880260 1.353370 2.257688 0.000000 11 C 6.597136 6.252099 2.374959 2.669399 1.446612 12 C 7.601675 6.983584 3.648915 4.151410 2.390425 13 H 8.536825 8.014962 4.490127 4.776341 3.343158 14 H 7.893823 7.095566 3.935850 4.576822 2.653455 15 H 7.386479 6.682949 3.939880 4.581048 2.657434 16 H 6.505724 6.393692 2.633006 2.621183 2.070942 17 H 7.078870 6.827576 2.631820 2.616578 2.070928 18 H 3.673042 2.729854 2.192129 3.310258 2.460826 19 C 3.362114 2.714144 4.419288 5.096309 5.181326 20 H 3.720490 2.542726 4.340397 5.228933 4.828847 21 H 4.185985 3.709405 4.397573 4.959522 5.197526 22 H 3.646156 3.078695 5.479753 6.117291 6.249693 23 H 2.958563 3.621502 2.627565 2.567016 3.939896 11 12 13 14 15 11 C 0.000000 12 C 1.513026 0.000000 13 H 2.143185 1.092339 0.000000 14 H 2.160319 1.091517 1.769736 0.000000 15 H 2.160810 1.091505 1.769806 1.771028 0.000000 16 H 1.091398 2.173288 2.513092 3.079448 2.521440 17 H 1.091369 2.173303 2.510228 2.523470 3.079803 18 H 3.907057 4.620143 5.673080 4.573280 4.588139 19 C 6.566976 7.429972 8.453711 7.259779 7.497198 20 H 6.254768 6.922402 7.983947 6.673904 6.910002 21 H 6.494100 7.406914 8.384183 7.162146 7.629049 22 H 7.645501 8.487813 9.522004 8.305458 8.510972 23 H 4.952162 6.274565 7.090588 6.518685 6.487085 16 17 18 19 20 16 H 0.000000 17 H 1.762442 0.000000 18 H 4.374735 4.365296 0.000000 19 C 6.996239 6.748485 2.924098 0.000000 20 H 6.772003 6.538394 2.445237 1.101622 0.000000 21 H 7.004229 6.500916 3.245420 1.090048 1.778866 22 H 8.049764 7.839280 3.929517 1.092033 1.773999 23 H 4.975684 5.020947 3.068568 3.261253 3.830279 21 22 23 21 H 0.000000 22 H 1.768424 0.000000 23 H 3.286433 4.071217 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2665428 0.4962937 0.4729824 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.8938833507 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.08D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000713 -0.000157 -0.000138 Rot= 1.000000 -0.000024 0.000034 -0.000048 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) = -479.899823730 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003246492 -0.003818001 -0.002003727 2 6 -0.004156917 0.007373316 0.003049142 3 7 -0.001284097 -0.007179501 -0.001175336 4 6 0.002259920 0.003685233 0.000084895 5 1 -0.000013595 -0.000008759 0.000008964 6 1 0.000000101 -0.000017845 -0.000011816 7 1 -0.000030399 -0.000014009 0.000013604 8 6 -0.000045717 -0.000057244 0.000057750 9 8 0.000020541 0.000029703 -0.000027688 10 8 0.000005406 0.000019662 -0.000034171 11 6 -0.000004884 0.000005677 0.000047046 12 6 0.000013175 -0.000021769 -0.000012372 13 1 -0.000008444 0.000013079 0.000008023 14 1 -0.000007720 -0.000001950 -0.000014613 15 1 0.000009341 -0.000001995 0.000013030 16 1 0.000000286 0.000003813 -0.000024225 17 1 0.000008505 -0.000009431 0.000011488 18 1 -0.000014611 0.000012987 -0.000014261 19 6 -0.000014135 -0.000048859 0.000033467 20 1 0.000010172 0.000007907 -0.000004926 21 1 0.000007030 0.000011440 0.000008919 22 1 -0.000003211 0.000022075 -0.000013444 23 1 0.000002762 -0.000005528 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007373316 RMS 0.001630197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204733 RMS 0.000767284 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 25 out of 31 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 1 2 3 4 DE= -2.51D-06 DEPred=-2.28D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0010D+00 4.6253D-02 Trust test= 1.10D+00 RLast= 1.54D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00250 0.00393 0.00500 0.00538 0.00730 Eigenvalues --- 0.01166 0.01926 0.02159 0.02479 0.02924 Eigenvalues --- 0.05304 0.05541 0.05673 0.05821 0.06774 Eigenvalues --- 0.07258 0.07291 0.07495 0.07694 0.10960 Eigenvalues --- 0.11841 0.12847 0.13628 0.13890 0.14775 Eigenvalues --- 0.15965 0.15994 0.16037 0.16275 0.16760 Eigenvalues --- 0.17352 0.17649 0.18702 0.19628 0.20601 Eigenvalues --- 0.21503 0.22487 0.23489 0.26707 0.28294 Eigenvalues --- 0.30437 0.32634 0.32862 0.33238 0.34062 Eigenvalues --- 0.34370 0.34515 0.34545 0.34576 0.34626 Eigenvalues --- 0.34680 0.34852 0.35115 0.35407 0.35975 Eigenvalues --- 0.36239 0.37535 0.38401 0.46905 0.50027 Eigenvalues --- 0.58627 0.889531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.70137543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45760 -0.47477 0.01717 Iteration 1 RMS(Cart)= 0.00081197 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51975 -0.00003 0.00003 -0.00014 -0.00011 2.51964 R2 2.79378 -0.00003 -0.00027 0.00017 -0.00009 2.79369 R3 2.04671 -0.00001 0.00002 -0.00002 -0.00001 2.04670 R4 2.70480 0.00008 -0.00003 0.00024 0.00021 2.70501 R5 2.05490 -0.00000 -0.00003 0.00002 -0.00001 2.05489 R6 2.76901 0.00001 0.00000 -0.00001 -0.00001 2.76900 R7 2.76900 0.00001 -0.00007 0.00009 0.00002 2.76901 R8 2.06340 0.00000 -0.00002 0.00003 0.00001 2.06341 R9 2.06204 -0.00002 -0.00010 0.00003 -0.00008 2.06196 R10 2.08118 0.00003 0.00015 -0.00001 0.00014 2.08132 R11 2.28537 0.00005 0.00006 0.00001 0.00007 2.28543 R12 2.55750 -0.00001 0.00020 -0.00024 -0.00004 2.55746 R13 2.73370 -0.00003 -0.00025 0.00013 -0.00012 2.73359 R14 2.85921 0.00000 0.00007 -0.00006 0.00001 2.85922 R15 2.06244 0.00000 0.00002 -0.00000 0.00002 2.06246 R16 2.06239 0.00000 0.00003 -0.00003 0.00000 2.06239 R17 2.06422 -0.00000 -0.00001 0.00001 -0.00001 2.06422 R18 2.06267 -0.00000 -0.00001 0.00000 -0.00000 2.06266 R19 2.06264 0.00000 0.00003 -0.00002 0.00001 2.06265 R20 2.08176 -0.00001 -0.00013 0.00007 -0.00006 2.08170 R21 2.05989 -0.00001 0.00002 -0.00003 -0.00000 2.05989 R22 2.06364 -0.00002 0.00004 -0.00011 -0.00006 2.06358 A1 2.10682 0.00002 0.00012 0.00006 0.00017 2.10700 A2 2.13674 0.00001 0.00007 0.00001 0.00008 2.13682 A3 2.03952 -0.00003 -0.00019 -0.00006 -0.00025 2.03927 A4 2.19673 0.00008 0.00032 -0.00036 -0.00003 2.19670 A5 2.06878 0.00018 0.00025 -0.00014 0.00011 2.06889 A6 2.01474 -0.00007 -0.00057 0.00054 -0.00002 2.01472 A7 1.95492 -0.00037 0.00050 -0.00038 0.00012 1.95504 A8 1.98003 -0.00032 0.00009 0.00013 0.00023 1.98026 A9 1.93604 0.00206 0.00052 -0.00037 0.00015 1.93619 A10 1.90267 0.00002 -0.00022 0.00034 0.00012 1.90279 A11 1.91826 -0.00002 -0.00002 -0.00010 -0.00012 1.91814 A12 1.96622 0.00001 0.00052 -0.00037 0.00015 1.96637 A13 1.88864 0.00001 0.00012 0.00002 0.00014 1.88878 A14 1.89666 -0.00002 -0.00034 0.00012 -0.00022 1.89644 A15 1.88978 -0.00000 -0.00007 0.00001 -0.00006 1.88972 A16 2.20043 -0.00000 0.00014 -0.00015 -0.00001 2.20042 A17 1.92862 0.00001 -0.00005 0.00008 0.00004 1.92866 A18 2.15411 -0.00001 -0.00009 0.00006 -0.00003 2.15408 A19 2.02448 0.00001 0.00006 0.00000 0.00006 2.02454 A20 1.88003 -0.00000 0.00005 -0.00004 0.00001 1.88004 A21 1.89469 0.00001 0.00003 0.00009 0.00012 1.89481 A22 1.89470 -0.00001 0.00018 -0.00024 -0.00006 1.89464 A23 1.95660 -0.00000 -0.00016 0.00011 -0.00005 1.95655 A24 1.95665 0.00000 0.00001 0.00001 0.00003 1.95667 A25 1.87958 -0.00000 -0.00010 0.00005 -0.00005 1.87953 A26 1.91351 -0.00000 -0.00002 -0.00000 -0.00002 1.91349 A27 1.93817 0.00002 0.00007 0.00013 0.00020 1.93837 A28 1.93887 -0.00002 -0.00006 -0.00012 -0.00018 1.93869 A29 1.88957 -0.00000 0.00003 0.00000 0.00003 1.88960 A30 1.88970 0.00000 -0.00002 -0.00001 -0.00003 1.88967 A31 1.89266 -0.00000 -0.00001 0.00001 0.00001 1.89266 A32 1.98374 0.00001 -0.00072 0.00077 0.00004 1.98379 A33 1.91417 -0.00001 -0.00009 0.00001 -0.00008 1.91409 A34 1.89615 -0.00003 0.00030 -0.00051 -0.00021 1.89594 A35 1.89392 0.00001 0.00018 -0.00008 0.00010 1.89401 A36 1.88385 0.00001 0.00037 -0.00023 0.00014 1.88399 A37 1.88977 0.00001 0.00000 0.00001 0.00001 1.88979 D1 3.10906 0.00137 -0.00048 0.00090 0.00042 3.10948 D2 0.05374 -0.00137 -0.00071 0.00031 -0.00040 0.05334 D3 -0.04791 0.00138 -0.00011 0.00091 0.00080 -0.04711 D4 -3.10324 -0.00136 -0.00033 0.00032 -0.00001 -3.10325 D5 0.02704 0.00000 -0.00013 0.00015 0.00003 0.02707 D6 -3.10655 -0.00000 -0.00035 0.00026 -0.00009 -3.10664 D7 -3.10000 -0.00000 -0.00048 0.00014 -0.00034 -3.10034 D8 0.04960 -0.00001 -0.00071 0.00025 -0.00046 0.04914 D9 -1.25664 -0.00520 -0.00000 0.00000 -0.00000 -1.25664 D10 0.95172 -0.00296 0.00121 -0.00072 0.00050 0.95222 D11 1.80103 -0.00253 0.00025 0.00054 0.00080 1.80183 D12 -2.27380 -0.00028 0.00147 -0.00017 0.00130 -2.27250 D13 -3.00371 0.00047 0.00033 0.00023 0.00055 -3.00316 D14 -0.93639 0.00048 0.00033 0.00039 0.00072 -0.93567 D15 1.17261 0.00047 0.00057 0.00008 0.00065 1.17326 D16 1.04749 -0.00048 -0.00063 0.00066 0.00003 1.04751 D17 3.11480 -0.00047 -0.00063 0.00082 0.00020 3.11500 D18 -1.05938 -0.00047 -0.00038 0.00051 0.00013 -1.05925 D19 -1.20685 -0.00048 0.00071 -0.00001 0.00070 -1.20616 D20 0.91643 -0.00047 0.00037 0.00042 0.00079 0.91722 D21 2.97888 -0.00048 0.00050 0.00014 0.00064 2.97952 D22 1.01142 0.00048 0.00190 -0.00073 0.00117 1.01259 D23 3.13471 0.00049 0.00157 -0.00030 0.00127 3.13597 D24 -1.08603 0.00048 0.00169 -0.00058 0.00111 -1.08492 D25 3.13031 0.00000 0.00017 -0.00007 0.00010 3.13041 D26 -0.00353 -0.00000 -0.00006 0.00004 -0.00002 -0.00355 D27 3.14017 0.00000 0.00059 -0.00053 0.00007 3.14024 D28 -1.02072 0.00000 0.00045 -0.00036 0.00009 -1.02063 D29 1.01781 0.00000 0.00045 -0.00038 0.00006 1.01788 D30 -3.13761 -0.00001 -0.00129 -0.00087 -0.00216 -3.13976 D31 -1.05029 -0.00000 -0.00122 -0.00079 -0.00201 -1.05230 D32 1.05766 -0.00000 -0.00122 -0.00077 -0.00199 1.05567 D33 1.06226 -0.00002 -0.00126 -0.00102 -0.00229 1.05998 D34 -3.13360 -0.00001 -0.00119 -0.00094 -0.00214 -3.13574 D35 -1.02565 -0.00001 -0.00119 -0.00093 -0.00212 -1.02777 D36 -1.05425 -0.00001 -0.00103 -0.00118 -0.00221 -1.05646 D37 1.03307 -0.00001 -0.00096 -0.00110 -0.00206 1.03101 D38 3.14102 -0.00001 -0.00096 -0.00108 -0.00204 3.13898 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-1.811686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167519 0.078348 0.053002 2 6 0 1.215371 0.632074 0.663885 3 7 0 1.673331 0.326867 1.985293 4 6 0 0.772188 0.852803 3.014086 5 1 0 1.234300 0.718763 3.994266 6 1 0 0.610897 1.920330 2.856081 7 1 0 -0.208673 0.351839 3.015497 8 6 0 -0.230092 0.509343 -1.304084 9 8 0 0.331325 1.339893 -1.980580 10 8 0 -1.339760 -0.153119 -1.705754 11 6 0 -1.842661 0.189599 -3.018060 12 6 0 -3.072064 -0.654139 -3.274858 13 1 0 -3.477630 -0.420976 -4.261949 14 1 0 -2.830372 -1.718192 -3.246909 15 1 0 -3.846292 -0.456274 -2.531344 16 1 0 -2.066449 1.257659 -3.036392 17 1 0 -1.055945 0.002989 -3.751097 18 1 0 -0.421657 -0.707979 0.508632 19 6 0 1.934412 -1.099308 2.197336 20 1 0 1.023956 -1.719424 2.202765 21 1 0 2.601139 -1.469984 1.418698 22 1 0 2.431692 -1.223308 3.161597 23 1 0 1.740211 1.442194 0.163195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333335 0.000000 3 N 2.462311 1.431432 0.000000 4 C 3.119844 2.401787 1.465293 0.000000 5 H 4.133004 3.331564 2.093396 1.091910 0.000000 6 H 3.383302 2.613564 2.103845 1.091144 1.768576 7 H 2.998782 2.763424 2.145666 1.101388 1.781795 8 C 1.478355 2.444857 3.804775 4.446248 5.500983 9 O 2.398704 2.876758 4.307592 5.037689 6.074533 10 O 2.327809 3.572172 4.788834 5.267742 6.314761 11 C 3.672141 4.806668 6.116746 6.607879 7.675964 12 C 4.701711 5.962393 7.151946 7.523295 8.559778 13 H 5.670559 6.884549 8.131402 8.521981 9.574257 14 H 4.806695 6.098040 7.200106 7.667367 8.654186 15 H 4.803680 6.083947 7.174925 7.334564 8.353246 16 H 3.990707 4.985352 6.330058 6.695525 7.785596 17 H 3.996713 5.004666 6.360818 7.059176 8.108527 18 H 1.083069 2.121251 2.764129 3.184118 4.114297 19 C 3.017773 2.422019 1.465300 2.414246 2.650377 20 H 2.930350 2.816795 2.157843 2.708870 3.032899 21 H 3.191389 2.628449 2.100127 3.359414 3.645876 22 H 4.060067 3.340725 2.088503 2.661944 2.428729 23 H 2.084605 1.087401 2.137397 3.067904 3.931463 6 7 8 9 10 6 H 0.000000 7 H 1.776872 0.000000 8 C 4.472709 4.322505 0.000000 9 O 4.879381 5.121389 1.209400 0.000000 10 O 5.377230 4.881040 1.353351 2.257684 0.000000 11 C 6.597038 6.253003 2.374937 2.669411 1.446551 12 C 7.601350 6.984237 3.648896 4.151430 2.390394 13 H 8.536049 8.015270 4.490096 4.776342 3.343107 14 H 7.894787 7.097609 3.936742 4.577313 2.654531 15 H 7.385061 6.682272 3.938970 4.580615 2.656351 16 H 6.506040 6.395092 2.633073 2.621224 2.070982 17 H 7.078797 6.828350 2.631787 2.616594 2.070832 18 H 3.672152 2.730009 2.191920 3.310127 2.460547 19 C 3.362121 2.714411 4.419590 5.096525 5.181659 20 H 3.720920 2.543626 4.340280 5.228722 4.828767 21 H 4.185853 3.709966 4.398539 4.960096 5.198752 22 H 3.645695 3.077979 5.479916 6.117476 6.249821 23 H 2.958986 3.622520 2.627777 2.567333 3.940078 11 12 13 14 15 11 C 0.000000 12 C 1.513034 0.000000 13 H 2.143172 1.092336 0.000000 14 H 2.160466 1.091515 1.769751 0.000000 15 H 2.160690 1.091510 1.769789 1.771034 0.000000 16 H 1.091406 2.173269 2.512218 3.079543 2.521999 17 H 1.091370 2.173328 2.511031 2.522946 3.079733 18 H 3.906720 4.619779 5.672723 4.574552 4.586167 19 C 6.567184 7.430200 8.454152 7.261265 7.496028 20 H 6.254508 6.922179 7.983907 6.674937 6.908447 21 H 6.495106 7.408124 8.385798 7.164552 7.628879 22 H 7.645558 8.487828 9.522229 8.306814 8.509464 23 H 4.952408 6.274776 7.090781 6.519745 6.486427 16 17 18 19 20 16 H 0.000000 17 H 1.762418 0.000000 18 H 4.374502 4.364984 0.000000 19 C 6.996719 6.748418 2.925050 0.000000 20 H 6.772177 6.537673 2.445997 1.101591 0.000000 21 H 7.005300 6.501592 3.247486 1.090047 1.778901 22 H 8.050063 7.839180 3.930061 1.091999 1.774037 23 H 4.976150 5.021104 3.068590 3.261085 3.829973 21 22 23 21 H 0.000000 22 H 1.768405 0.000000 23 H 3.286071 4.071051 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2662675 0.4962640 0.4729574 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.8844020934 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.08D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000064 0.000005 -0.000069 Rot= 1.000000 0.000017 0.000008 0.000022 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) = -479.899823955 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003163420 -0.003824666 -0.001985276 2 6 -0.004054724 0.007305048 0.003099303 3 7 -0.001306934 -0.007122905 -0.001185586 4 6 0.002206577 0.003625801 0.000070452 5 1 0.000000108 -0.000000237 -0.000001070 6 1 -0.000002234 0.000007287 0.000000853 7 1 0.000002621 0.000000301 -0.000001378 8 6 -0.000005158 -0.000001569 -0.000005439 9 8 -0.000001430 0.000001405 -0.000000830 10 8 0.000003029 0.000008412 -0.000002069 11 6 -0.000001952 0.000002098 0.000012967 12 6 0.000005276 -0.000007215 -0.000005723 13 1 -0.000004493 0.000005378 0.000002662 14 1 -0.000001716 0.000000880 -0.000005873 15 1 0.000003426 -0.000002044 0.000005624 16 1 -0.000000131 -0.000000447 -0.000008064 17 1 0.000004228 -0.000004520 0.000001811 18 1 0.000001848 -0.000001085 0.000001067 19 6 -0.000013096 0.000007889 -0.000000300 20 1 -0.000000819 -0.000002696 -0.000000578 21 1 0.000002176 -0.000000710 0.000005187 22 1 0.000004852 0.000001787 0.000001429 23 1 -0.000004875 0.000001810 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.007305048 RMS 0.001614507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005179647 RMS 0.000763466 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 25 out of 31 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 1 2 3 4 5 DE= -2.26D-07 DEPred=-1.81D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.20D-03 DXMaxT set to 2.97D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00248 0.00330 0.00401 0.00539 0.00731 Eigenvalues --- 0.01270 0.01919 0.02158 0.02491 0.02941 Eigenvalues --- 0.05300 0.05546 0.05673 0.05797 0.06778 Eigenvalues --- 0.07262 0.07276 0.07487 0.07689 0.10961 Eigenvalues --- 0.11913 0.12909 0.13609 0.13906 0.14878 Eigenvalues --- 0.15884 0.16000 0.16081 0.16285 0.16683 Eigenvalues --- 0.17383 0.17741 0.18628 0.19640 0.20578 Eigenvalues --- 0.21558 0.22490 0.23360 0.26798 0.28272 Eigenvalues --- 0.30446 0.32580 0.32854 0.33260 0.34294 Eigenvalues --- 0.34383 0.34517 0.34550 0.34586 0.34631 Eigenvalues --- 0.34682 0.34863 0.35128 0.35416 0.36009 Eigenvalues --- 0.36239 0.37761 0.38343 0.46763 0.50415 Eigenvalues --- 0.58543 0.891361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.11220990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49846 -0.45837 -0.05567 0.01558 Iteration 1 RMS(Cart)= 0.00049167 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51964 0.00001 -0.00004 0.00005 0.00002 2.51965 R2 2.79369 0.00001 -0.00007 0.00006 -0.00001 2.79368 R3 2.04670 0.00000 -0.00000 0.00001 0.00000 2.04671 R4 2.70501 0.00000 0.00006 -0.00003 0.00003 2.70505 R5 2.05489 -0.00000 -0.00000 -0.00000 -0.00001 2.05489 R6 2.76900 -0.00001 0.00006 -0.00003 0.00003 2.76904 R7 2.76901 -0.00001 0.00003 -0.00003 -0.00000 2.76901 R8 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R9 2.06196 0.00001 -0.00004 0.00006 0.00001 2.06198 R10 2.08132 -0.00000 0.00007 -0.00007 0.00000 2.08132 R11 2.28543 0.00000 0.00004 -0.00002 0.00001 2.28545 R12 2.55746 -0.00001 -0.00001 -0.00001 -0.00002 2.55744 R13 2.73359 -0.00001 -0.00007 0.00002 -0.00005 2.73354 R14 2.85922 0.00000 0.00001 -0.00001 0.00000 2.85922 R15 2.06246 -0.00000 0.00001 -0.00000 0.00000 2.06246 R16 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R17 2.06422 0.00000 -0.00000 0.00000 0.00000 2.06422 R18 2.06266 -0.00000 -0.00000 -0.00000 -0.00001 2.06266 R19 2.06265 0.00000 0.00001 -0.00000 0.00001 2.06266 R20 2.08170 0.00000 -0.00004 0.00003 -0.00001 2.08170 R21 2.05989 -0.00000 0.00000 -0.00001 -0.00001 2.05988 R22 2.06358 0.00000 -0.00003 0.00004 0.00000 2.06358 A1 2.10700 -0.00000 0.00008 -0.00008 -0.00001 2.10699 A2 2.13682 -0.00000 0.00008 -0.00005 0.00002 2.13685 A3 2.03927 0.00000 -0.00015 0.00013 -0.00002 2.03925 A4 2.19670 0.00006 0.00009 -0.00003 0.00007 2.19677 A5 2.06889 0.00018 -0.00003 -0.00001 -0.00003 2.06886 A6 2.01472 -0.00006 -0.00011 0.00006 -0.00005 2.01467 A7 1.95504 -0.00036 -0.00009 -0.00003 -0.00012 1.95492 A8 1.98026 -0.00035 0.00014 -0.00008 0.00007 1.98033 A9 1.93619 0.00207 -0.00007 -0.00003 -0.00009 1.93610 A10 1.90279 -0.00000 0.00004 -0.00005 -0.00001 1.90278 A11 1.91814 0.00000 -0.00005 0.00007 0.00002 1.91816 A12 1.96637 -0.00000 0.00006 -0.00007 -0.00001 1.96635 A13 1.88878 -0.00000 0.00008 -0.00006 0.00002 1.88880 A14 1.89644 0.00000 -0.00009 0.00008 -0.00001 1.89643 A15 1.88972 -0.00000 -0.00003 0.00003 -0.00000 1.88972 A16 2.20042 0.00000 0.00000 0.00001 0.00002 2.20043 A17 1.92866 0.00000 0.00001 -0.00001 0.00000 1.92866 A18 2.15408 -0.00000 -0.00001 -0.00001 -0.00002 2.15406 A19 2.02454 -0.00000 0.00004 -0.00004 0.00001 2.02455 A20 1.88004 0.00000 0.00001 0.00001 0.00002 1.88006 A21 1.89481 0.00000 0.00006 -0.00002 0.00004 1.89485 A22 1.89464 -0.00000 -0.00002 0.00002 -0.00000 1.89464 A23 1.95655 -0.00000 -0.00003 -0.00001 -0.00004 1.95651 A24 1.95667 0.00000 0.00002 -0.00001 0.00001 1.95668 A25 1.87953 0.00000 -0.00003 0.00001 -0.00002 1.87951 A26 1.91349 0.00000 -0.00001 0.00001 -0.00000 1.91349 A27 1.93837 0.00001 0.00011 -0.00002 0.00009 1.93846 A28 1.93869 -0.00001 -0.00010 0.00000 -0.00009 1.93860 A29 1.88960 -0.00000 0.00002 0.00001 0.00002 1.88963 A30 1.88967 0.00000 -0.00002 0.00000 -0.00002 1.88965 A31 1.89266 0.00000 0.00000 -0.00000 0.00000 1.89266 A32 1.98379 0.00000 -0.00001 0.00002 0.00001 1.98380 A33 1.91409 0.00000 -0.00004 0.00006 0.00002 1.91410 A34 1.89594 -0.00000 -0.00009 0.00005 -0.00004 1.89589 A35 1.89401 -0.00000 0.00007 -0.00004 0.00003 1.89404 A36 1.88399 0.00000 0.00007 -0.00003 0.00004 1.88403 A37 1.88979 -0.00000 0.00001 -0.00006 -0.00005 1.88974 D1 3.10948 0.00136 -0.00015 0.00002 -0.00014 3.10934 D2 0.05334 -0.00136 0.00018 -0.00015 0.00004 0.05338 D3 -0.04711 0.00136 -0.00002 -0.00015 -0.00017 -0.04728 D4 -3.10325 -0.00136 0.00032 -0.00031 0.00001 -3.10324 D5 0.02707 -0.00000 0.00010 -0.00015 -0.00005 0.02702 D6 -3.10664 -0.00000 0.00007 -0.00011 -0.00004 -3.10668 D7 -3.10034 -0.00000 -0.00002 0.00000 -0.00002 -3.10036 D8 0.04914 0.00000 -0.00006 0.00004 -0.00001 0.04913 D9 -1.25664 -0.00518 -0.00000 0.00000 -0.00000 -1.25664 D10 0.95222 -0.00294 -0.00004 -0.00013 -0.00017 0.95205 D11 1.80183 -0.00252 -0.00033 0.00015 -0.00017 1.80166 D12 -2.27250 -0.00029 -0.00037 0.00003 -0.00034 -2.27284 D13 -3.00316 0.00046 0.00015 -0.00023 -0.00008 -3.00324 D14 -0.93567 0.00046 0.00024 -0.00029 -0.00005 -0.93572 D15 1.17326 0.00046 0.00020 -0.00025 -0.00005 1.17321 D16 1.04751 -0.00046 0.00007 -0.00008 -0.00001 1.04751 D17 3.11500 -0.00046 0.00017 -0.00014 0.00002 3.11502 D18 -1.05925 -0.00046 0.00013 -0.00010 0.00003 -1.05923 D19 -1.20616 -0.00048 0.00040 -0.00010 0.00030 -1.20586 D20 0.91722 -0.00047 0.00045 -0.00010 0.00035 0.91758 D21 2.97952 -0.00048 0.00039 -0.00011 0.00028 2.97980 D22 1.01259 0.00048 0.00035 -0.00022 0.00012 1.01271 D23 3.13597 0.00048 0.00039 -0.00022 0.00017 3.13615 D24 -1.08492 0.00048 0.00033 -0.00023 0.00010 -1.08482 D25 3.13041 0.00000 0.00001 0.00002 0.00003 3.13043 D26 -0.00355 0.00000 -0.00002 0.00006 0.00003 -0.00352 D27 3.14024 0.00000 0.00008 -0.00001 0.00006 3.14031 D28 -1.02063 0.00000 0.00007 -0.00003 0.00005 -1.02058 D29 1.01788 0.00000 0.00006 -0.00002 0.00004 1.01792 D30 -3.13976 -0.00001 -0.00123 -0.00010 -0.00133 -3.14110 D31 -1.05230 -0.00000 -0.00115 -0.00010 -0.00125 -1.05355 D32 1.05567 -0.00000 -0.00114 -0.00012 -0.00126 1.05442 D33 1.05998 -0.00001 -0.00129 -0.00008 -0.00137 1.05861 D34 -3.13574 -0.00000 -0.00121 -0.00007 -0.00128 -3.13703 D35 -1.02777 -0.00000 -0.00120 -0.00009 -0.00129 -1.02906 D36 -1.05646 -0.00001 -0.00123 -0.00008 -0.00132 -1.05777 D37 1.03101 -0.00000 -0.00115 -0.00008 -0.00123 1.02978 D38 3.13898 -0.00000 -0.00114 -0.00009 -0.00124 3.13774 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002559 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-3.258963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167583 0.078227 0.052934 2 6 0 1.215442 0.631951 0.663822 3 7 0 1.673450 0.326835 1.985254 4 6 0 0.772225 0.852912 3.013929 5 1 0 1.234244 0.718920 3.994158 6 1 0 0.610971 1.920438 2.855821 7 1 0 -0.208650 0.351972 3.015294 8 6 0 -0.230095 0.509317 -1.304098 9 8 0 0.331227 1.339981 -1.980546 10 8 0 -1.339712 -0.153187 -1.705803 11 6 0 -1.842648 0.189580 -3.018055 12 6 0 -3.072053 -0.654152 -3.274880 13 1 0 -3.478424 -0.419959 -4.261396 14 1 0 -2.830201 -1.718199 -3.248263 15 1 0 -3.845732 -0.457189 -2.530550 16 1 0 -2.066480 1.257632 -3.036364 17 1 0 -1.055941 0.003032 -3.751125 18 1 0 -0.421543 -0.708181 0.508494 19 6 0 1.934355 -1.099334 2.197553 20 1 0 1.023853 -1.719376 2.202854 21 1 0 2.601274 -1.470177 1.419163 22 1 0 2.431417 -1.223195 3.161946 23 1 0 1.740182 1.442152 0.163164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333343 0.000000 3 N 2.462377 1.431450 0.000000 4 C 3.119811 2.401722 1.465310 0.000000 5 H 4.132977 3.331524 2.093400 1.091908 0.000000 6 H 3.383268 2.613511 2.103881 1.091151 1.768594 7 H 2.998676 2.763303 2.145672 1.101389 1.781788 8 C 1.478351 2.444857 3.804815 4.446129 5.500885 9 O 2.398717 2.876773 4.307621 5.037509 6.074392 10 O 2.327799 3.572167 4.788890 5.267674 6.314695 11 C 3.672112 4.806644 6.116771 6.607753 7.675845 12 C 4.701698 5.962386 7.152003 7.523220 8.559698 13 H 5.670538 6.884524 8.131430 8.521654 9.573947 14 H 4.807469 6.098757 7.201023 7.668320 8.655167 15 H 4.802890 6.083233 7.174158 7.333699 8.352317 16 H 3.990714 4.985365 6.330095 6.695378 7.785449 17 H 3.996690 5.004645 6.360854 7.059068 8.108443 18 H 1.083070 2.121273 2.764249 3.184227 4.114377 19 C 3.017867 2.422088 1.465298 2.414183 2.650282 20 H 2.930312 2.816747 2.157847 2.708842 3.032873 21 H 3.191706 2.628690 2.100136 3.359382 3.645753 22 H 4.060123 3.340776 2.088471 2.661775 2.428500 23 H 2.084589 1.087398 2.137381 3.067736 3.931354 6 7 8 9 10 6 H 0.000000 7 H 1.776878 0.000000 8 C 4.472536 4.322310 0.000000 9 O 4.879101 5.121137 1.209408 0.000000 10 O 5.377127 4.880906 1.353340 2.257670 0.000000 11 C 6.596858 6.252809 2.374912 2.669378 1.446527 12 C 7.601228 6.984100 3.648886 4.151407 2.390392 13 H 8.535536 8.014831 4.490079 4.776307 3.343100 14 H 7.895643 7.098611 3.937277 4.577576 2.655184 15 H 7.384328 6.681279 3.938419 4.580318 2.655703 16 H 6.505835 6.394866 2.633065 2.621170 2.070988 17 H 7.078613 6.828183 2.631784 2.616604 2.070815 18 H 3.672283 2.730072 2.191904 3.310128 2.460521 19 C 3.362095 2.714306 4.419746 5.096742 5.181785 20 H 3.720898 2.543541 4.340296 5.228789 4.828767 21 H 4.185877 3.709923 4.399000 4.960658 5.199158 22 H 3.645568 3.077760 5.480036 6.117671 6.249905 23 H 2.958762 3.622303 2.627743 2.567311 3.940037 11 12 13 14 15 11 C 0.000000 12 C 1.513036 0.000000 13 H 2.143175 1.092336 0.000000 14 H 2.160527 1.091511 1.769763 0.000000 15 H 2.160629 1.091513 1.769782 1.771034 0.000000 16 H 1.091408 2.173243 2.511693 3.079568 2.522339 17 H 1.091375 2.173341 2.511519 2.522599 3.079698 18 H 3.906669 4.619745 5.672693 4.575477 4.585178 19 C 6.567314 7.430332 8.454452 7.262293 7.495113 20 H 6.254505 6.922190 7.984079 6.675958 6.907321 21 H 6.495548 7.408547 8.386563 7.165703 7.628254 22 H 7.645651 8.487916 9.522470 8.307854 8.508459 23 H 4.952350 6.274731 7.090701 6.520280 6.485833 16 17 18 19 20 16 H 0.000000 17 H 1.762411 0.000000 18 H 4.374500 4.364933 0.000000 19 C 6.996846 6.748618 2.925094 0.000000 20 H 6.772159 6.537744 2.445923 1.101587 0.000000 21 H 7.005754 6.502110 3.247673 1.090044 1.778912 22 H 8.050132 7.839378 3.930067 1.092001 1.774060 23 H 4.976113 5.021058 3.068589 3.261225 3.829976 21 22 23 21 H 0.000000 22 H 1.768374 0.000000 23 H 3.286438 4.071188 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2663309 0.4962618 0.4729530 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.8842113066 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.08D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000025 -0.000024 -0.000018 Rot= 1.000000 0.000004 -0.000001 0.000003 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) = -479.899823995 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003172815 -0.003829805 -0.001978835 2 6 -0.004055343 0.007307557 0.003104000 3 7 -0.001327892 -0.007121524 -0.001189125 4 6 0.002207227 0.003630579 0.000072353 5 1 0.000000898 0.000002484 -0.000000126 6 1 -0.000000086 0.000002528 0.000001305 7 1 0.000004502 0.000001705 -0.000002637 8 6 0.000004976 0.000008115 -0.000013893 9 8 -0.000002814 -0.000004645 0.000007259 10 8 0.000001067 -0.000001688 0.000004085 11 6 -0.000004012 0.000004126 -0.000003481 12 6 0.000001780 -0.000001891 -0.000000740 13 1 -0.000000691 0.000000851 0.000000743 14 1 -0.000000327 -0.000000381 -0.000001415 15 1 0.000000838 -0.000001026 0.000000952 16 1 0.000000365 -0.000000705 -0.000001297 17 1 0.000000875 -0.000001557 0.000001584 18 1 0.000002330 0.000000176 0.000002722 19 6 -0.000004313 0.000008870 -0.000004333 20 1 -0.000000095 -0.000003534 0.000001415 21 1 0.000000151 -0.000001191 -0.000000624 22 1 0.000000636 -0.000000803 0.000000722 23 1 -0.000002886 0.000001761 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307557 RMS 0.001615519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005188440 RMS 0.000764750 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 25 out of 31 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 1 2 3 4 5 6 DE= -3.91D-08 DEPred=-3.26D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.94D-03 DXMaxT set to 2.97D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00241 0.00279 0.00398 0.00536 0.00730 Eigenvalues --- 0.01170 0.01926 0.02158 0.02519 0.02952 Eigenvalues --- 0.05310 0.05553 0.05673 0.05788 0.06782 Eigenvalues --- 0.07267 0.07314 0.07469 0.07707 0.10965 Eigenvalues --- 0.11911 0.12864 0.13609 0.13868 0.14722 Eigenvalues --- 0.15863 0.16005 0.16152 0.16296 0.16747 Eigenvalues --- 0.17458 0.17716 0.18684 0.20228 0.20612 Eigenvalues --- 0.21556 0.22633 0.23720 0.26925 0.28290 Eigenvalues --- 0.30447 0.32658 0.32934 0.33263 0.34225 Eigenvalues --- 0.34387 0.34517 0.34557 0.34593 0.34629 Eigenvalues --- 0.34683 0.34867 0.35131 0.35435 0.35998 Eigenvalues --- 0.36244 0.37625 0.38394 0.47831 0.50656 Eigenvalues --- 0.58907 0.894731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.84440308D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.30719 -0.36222 0.05503 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012283 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51965 0.00000 0.00001 -0.00001 0.00001 2.51966 R2 2.79368 0.00001 0.00000 0.00001 0.00002 2.79370 R3 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R4 2.70505 -0.00001 -0.00000 -0.00002 -0.00002 2.70503 R5 2.05489 0.00000 -0.00000 0.00000 0.00000 2.05489 R6 2.76904 -0.00001 0.00001 -0.00001 -0.00000 2.76903 R7 2.76901 -0.00000 -0.00000 -0.00000 -0.00001 2.76901 R8 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R9 2.06198 0.00000 0.00001 -0.00000 0.00001 2.06198 R10 2.08132 -0.00000 -0.00001 -0.00001 -0.00002 2.08131 R11 2.28545 -0.00001 0.00000 -0.00001 -0.00001 2.28544 R12 2.55744 0.00000 -0.00000 0.00000 -0.00000 2.55744 R13 2.73354 0.00000 -0.00001 0.00002 0.00001 2.73355 R14 2.85922 -0.00000 0.00000 -0.00000 -0.00000 2.85922 R15 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06246 R16 2.06240 -0.00000 0.00000 -0.00000 0.00000 2.06240 R17 2.06422 -0.00000 0.00000 -0.00000 -0.00000 2.06422 R18 2.06266 -0.00000 -0.00000 0.00000 -0.00000 2.06266 R19 2.06266 0.00000 0.00000 -0.00000 0.00000 2.06266 R20 2.08170 0.00000 0.00000 0.00000 0.00001 2.08170 R21 2.05988 0.00000 -0.00000 0.00000 0.00000 2.05989 R22 2.06358 0.00000 0.00000 -0.00000 0.00000 2.06359 A1 2.10699 -0.00000 -0.00001 -0.00002 -0.00003 2.10697 A2 2.13685 -0.00000 0.00000 -0.00001 -0.00000 2.13684 A3 2.03925 0.00001 0.00001 0.00002 0.00003 2.03928 A4 2.19677 0.00005 0.00002 -0.00003 -0.00000 2.19676 A5 2.06886 0.00018 -0.00002 -0.00000 -0.00002 2.06884 A6 2.01467 -0.00005 -0.00001 0.00003 0.00001 2.01469 A7 1.95492 -0.00035 -0.00004 0.00002 -0.00002 1.95490 A8 1.98033 -0.00036 0.00001 -0.00002 -0.00001 1.98032 A9 1.93610 0.00208 -0.00004 0.00000 -0.00004 1.93606 A10 1.90278 0.00000 -0.00001 0.00002 0.00001 1.90278 A11 1.91816 0.00000 0.00001 -0.00001 0.00000 1.91816 A12 1.96635 -0.00000 -0.00001 -0.00001 -0.00002 1.96633 A13 1.88880 -0.00000 -0.00000 -0.00002 -0.00002 1.88878 A14 1.89643 0.00000 0.00001 0.00002 0.00003 1.89645 A15 1.88972 0.00000 0.00000 -0.00000 0.00000 1.88972 A16 2.20043 -0.00000 0.00001 -0.00002 -0.00001 2.20042 A17 1.92866 -0.00000 -0.00000 0.00000 0.00000 1.92866 A18 2.15406 0.00000 -0.00000 0.00002 0.00001 2.15407 A19 2.02455 0.00000 -0.00000 0.00001 0.00000 2.02456 A20 1.88006 -0.00000 0.00000 -0.00001 -0.00000 1.88006 A21 1.89485 0.00000 0.00000 0.00000 0.00001 1.89486 A22 1.89464 -0.00000 0.00000 -0.00002 -0.00001 1.89463 A23 1.95651 0.00000 -0.00001 0.00001 0.00000 1.95651 A24 1.95668 0.00000 0.00000 -0.00000 0.00000 1.95668 A25 1.87951 0.00000 -0.00000 0.00001 0.00000 1.87952 A26 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A27 1.93846 0.00000 0.00002 0.00001 0.00002 1.93848 A28 1.93860 -0.00000 -0.00002 -0.00000 -0.00002 1.93858 A29 1.88963 -0.00000 0.00001 -0.00000 0.00000 1.88963 A30 1.88965 0.00000 -0.00000 -0.00000 -0.00000 1.88965 A31 1.89266 -0.00000 -0.00000 -0.00000 -0.00000 1.89266 A32 1.98380 0.00000 0.00000 0.00002 0.00002 1.98382 A33 1.91410 0.00000 0.00001 0.00000 0.00001 1.91412 A34 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A35 1.89404 -0.00000 0.00000 -0.00001 -0.00001 1.89403 A36 1.88403 -0.00000 0.00000 -0.00002 -0.00001 1.88401 A37 1.88974 -0.00000 -0.00002 0.00001 -0.00001 1.88973 D1 3.10934 0.00136 -0.00007 0.00006 -0.00001 3.10933 D2 0.05338 -0.00136 0.00003 0.00005 0.00008 0.05346 D3 -0.04728 0.00136 -0.00010 0.00006 -0.00004 -0.04732 D4 -3.10324 -0.00136 0.00000 0.00005 0.00005 -3.10319 D5 0.02702 -0.00000 -0.00002 -0.00004 -0.00005 0.02697 D6 -3.10668 -0.00000 -0.00001 -0.00003 -0.00004 -3.10672 D7 -3.10036 -0.00000 0.00001 -0.00003 -0.00002 -3.10038 D8 0.04913 0.00000 0.00002 -0.00003 -0.00001 0.04912 D9 -1.25664 -0.00519 -0.00000 0.00000 0.00000 -1.25664 D10 0.95205 -0.00294 -0.00008 0.00000 -0.00007 0.95198 D11 1.80166 -0.00253 -0.00010 0.00001 -0.00009 1.80157 D12 -2.27284 -0.00028 -0.00018 0.00001 -0.00016 -2.27300 D13 -3.00324 0.00046 -0.00006 0.00004 -0.00002 -3.00326 D14 -0.93572 0.00046 -0.00006 0.00002 -0.00003 -0.93575 D15 1.17321 0.00046 -0.00005 0.00001 -0.00004 1.17317 D16 1.04751 -0.00046 -0.00000 0.00004 0.00004 1.04755 D17 3.11502 -0.00046 -0.00000 0.00003 0.00003 3.11505 D18 -1.05923 -0.00046 0.00000 0.00002 0.00002 -1.05921 D19 -1.20586 -0.00048 0.00005 -0.00012 -0.00007 -1.20592 D20 0.91758 -0.00048 0.00007 -0.00012 -0.00005 0.91752 D21 2.97980 -0.00048 0.00005 -0.00011 -0.00006 2.97974 D22 1.01271 0.00048 -0.00003 -0.00010 -0.00013 1.01258 D23 3.13615 0.00048 -0.00002 -0.00010 -0.00012 3.13603 D24 -1.08482 0.00048 -0.00003 -0.00009 -0.00012 -1.08494 D25 3.13043 -0.00000 0.00000 -0.00003 -0.00003 3.13041 D26 -0.00352 0.00000 0.00001 -0.00002 -0.00001 -0.00353 D27 3.14031 -0.00000 0.00002 0.00001 0.00003 3.14033 D28 -1.02058 0.00000 0.00001 0.00003 0.00004 -1.02055 D29 1.01792 0.00000 0.00001 0.00003 0.00004 1.01796 D30 -3.14110 -0.00000 -0.00029 -0.00001 -0.00030 -3.14139 D31 -1.05355 -0.00000 -0.00027 -0.00000 -0.00028 -1.05383 D32 1.05442 -0.00000 -0.00028 -0.00000 -0.00028 1.05414 D33 1.05861 -0.00000 -0.00029 -0.00001 -0.00031 1.05830 D34 -3.13703 -0.00000 -0.00028 -0.00001 -0.00029 -3.13732 D35 -1.02906 -0.00000 -0.00028 -0.00001 -0.00029 -1.02935 D36 -1.05777 -0.00000 -0.00028 -0.00003 -0.00032 -1.05809 D37 1.02978 -0.00000 -0.00027 -0.00003 -0.00030 1.02948 D38 3.13774 -0.00000 -0.00027 -0.00003 -0.00030 3.13745 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.975874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4784 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4315 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0874 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4653 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4653 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1014 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2094 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3533 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4465 -DE/DX = 0.0 ! ! R14 R(11,12) 1.513 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0914 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R20 R(19,20) 1.1016 -DE/DX = 0.0 ! ! R21 R(19,21) 1.09 -DE/DX = 0.0 ! ! R22 R(19,22) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.7218 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.4324 -DE/DX = 0.0 ! ! A3 A(8,1,18) 116.8406 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8654 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 118.5367 -DE/DX = 0.0002 ! ! A6 A(3,2,23) 115.4323 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 112.0088 -DE/DX = -0.0004 ! ! A8 A(2,3,19) 113.4644 -DE/DX = -0.0004 ! ! A9 A(4,3,19) 110.9304 -DE/DX = 0.0021 ! ! A10 A(3,4,5) 109.0212 -DE/DX = 0.0 ! ! A11 A(3,4,6) 109.9023 -DE/DX = 0.0 ! ! A12 A(3,4,7) 112.6636 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.2201 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.6572 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.273 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.0756 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.5041 -DE/DX = 0.0 ! ! A18 A(9,8,10) 123.4186 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9983 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.7194 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.5668 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.555 -DE/DX = 0.0 ! ! A23 A(12,11,16) 112.0998 -DE/DX = 0.0 ! ! A24 A(12,11,17) 112.1097 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.6882 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.6348 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0653 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0733 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2677 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2692 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4415 -DE/DX = 0.0 ! ! A32 A(3,19,20) 113.6632 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.6701 -DE/DX = 0.0 ! ! A34 A(3,19,22) 108.6266 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.5204 -DE/DX = 0.0 ! ! A36 A(20,19,22) 107.9468 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.274 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.1521 -DE/DX = 0.0014 ! ! D2 D(8,1,2,23) 3.0584 -DE/DX = -0.0014 ! ! D3 D(18,1,2,3) -2.709 -DE/DX = 0.0014 ! ! D4 D(18,1,2,23) -177.8027 -DE/DX = -0.0014 ! ! D5 D(2,1,8,9) 1.548 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -177.9998 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -177.6375 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 2.8147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -72.0001 -DE/DX = -0.0052 ! ! D10 D(1,2,3,19) 54.5484 -DE/DX = -0.0029 ! ! D11 D(23,2,3,4) 103.2275 -DE/DX = -0.0025 ! ! D12 D(23,2,3,19) -130.2241 -DE/DX = -0.0003 ! ! D13 D(2,3,4,5) -172.0729 -DE/DX = 0.0005 ! ! D14 D(2,3,4,6) -53.613 -DE/DX = 0.0005 ! ! D15 D(2,3,4,7) 67.2201 -DE/DX = 0.0005 ! ! D16 D(19,3,4,5) 60.0177 -DE/DX = -0.0005 ! ! D17 D(19,3,4,6) 178.4776 -DE/DX = -0.0005 ! ! D18 D(19,3,4,7) -60.6893 -DE/DX = -0.0005 ! ! D19 D(2,3,19,20) -69.0906 -DE/DX = -0.0005 ! ! D20 D(2,3,19,21) 52.5733 -DE/DX = -0.0005 ! ! D21 D(2,3,19,22) 170.7298 -DE/DX = -0.0005 ! ! D22 D(4,3,19,20) 58.0242 -DE/DX = 0.0005 ! ! D23 D(4,3,19,21) 179.688 -DE/DX = 0.0005 ! ! D24 D(4,3,19,22) -62.1554 -DE/DX = 0.0005 ! ! D25 D(1,8,10,11) 179.3606 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.2016 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.9263 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.4751 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.3226 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9716 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3639 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.4137 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.6539 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.7383 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -58.9608 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.6059 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.0018 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.7794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04740171 RMS(Int)= 0.01543212 Iteration 2 RMS(Cart)= 0.00263542 RMS(Int)= 0.01539730 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.01539730 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01539730 Iteration 1 RMS(Cart)= 0.02596530 RMS(Int)= 0.00805033 Iteration 2 RMS(Cart)= 0.01358162 RMS(Int)= 0.00899267 Iteration 3 RMS(Cart)= 0.00708557 RMS(Int)= 0.01010575 Iteration 4 RMS(Cart)= 0.00369146 RMS(Int)= 0.01080324 Iteration 5 RMS(Cart)= 0.00192180 RMS(Int)= 0.01119175 Iteration 6 RMS(Cart)= 0.00100012 RMS(Int)= 0.01140003 Iteration 7 RMS(Cart)= 0.00052037 RMS(Int)= 0.01150995 Iteration 8 RMS(Cart)= 0.00027073 RMS(Int)= 0.01156755 Iteration 9 RMS(Cart)= 0.00014084 RMS(Int)= 0.01159762 Iteration 10 RMS(Cart)= 0.00007327 RMS(Int)= 0.01161329 Iteration 11 RMS(Cart)= 0.00003811 RMS(Int)= 0.01162145 Iteration 12 RMS(Cart)= 0.00001983 RMS(Int)= 0.01162569 Iteration 13 RMS(Cart)= 0.00001031 RMS(Int)= 0.01162790 Iteration 14 RMS(Cart)= 0.00000537 RMS(Int)= 0.01162905 Iteration 15 RMS(Cart)= 0.00000279 RMS(Int)= 0.01162965 Iteration 16 RMS(Cart)= 0.00000145 RMS(Int)= 0.01162996 Iteration 17 RMS(Cart)= 0.00000076 RMS(Int)= 0.01163013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195421 0.080346 0.036223 2 6 0 1.274570 0.603185 0.619420 3 7 0 1.694198 0.361665 1.966691 4 6 0 0.691434 0.770640 2.954887 5 1 0 1.118461 0.674849 3.955387 6 1 0 0.420127 1.816456 2.798747 7 1 0 -0.227226 0.163990 2.903715 8 6 0 -0.197629 0.488833 -1.329153 9 8 0 0.393411 1.272404 -2.036041 10 8 0 -1.341029 -0.133582 -1.699398 11 6 0 -1.842783 0.192903 -3.016261 12 6 0 -3.112506 -0.600646 -3.234984 13 1 0 -3.519198 -0.377130 -4.223847 14 1 0 -2.919287 -1.673594 -3.179027 15 1 0 -3.867746 -0.346375 -2.488877 16 1 0 -2.017688 1.269257 -3.064511 17 1 0 -1.073804 -0.051437 -3.751369 18 1 0 -0.423878 -0.664296 0.521320 19 6 0 2.004532 -1.040722 2.258060 20 1 0 1.123058 -1.701367 2.240358 21 1 0 2.731272 -1.413771 1.535939 22 1 0 2.449802 -1.099834 3.253744 23 1 0 1.791235 1.408228 0.102285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 N 2.460117 1.431628 0.000000 4 C 3.039923 2.412984 1.466058 0.000000 5 H 4.070047 3.340386 2.093912 1.092030 0.000000 6 H 3.270491 2.636583 2.105229 1.091658 1.768828 7 H 2.899679 2.768806 2.146849 1.102079 1.782657 8 C 1.478378 2.444869 3.802337 4.384386 5.449133 9 O 2.398850 2.876763 4.306199 5.024932 6.064650 10 O 2.327837 3.572268 4.785194 5.158574 6.219264 11 C 3.672139 4.806703 6.112980 6.512345 7.589803 12 C 4.701801 5.962556 7.147578 7.393570 8.439752 13 H 5.670616 6.884654 8.126997 8.401251 9.461206 14 H 4.807863 6.099210 7.204508 7.525721 8.527512 15 H 4.802868 6.083303 7.161607 7.188073 8.211802 16 H 3.990729 4.985375 6.317817 6.619751 7.711532 17 H 3.996768 5.004716 6.366215 6.983247 8.045347 18 H 1.083208 2.121522 2.761872 3.037302 3.995614 19 C 3.076725 2.433191 1.465569 2.343251 2.570840 20 H 2.982150 2.821587 2.158054 2.609152 2.930486 21 H 3.303342 2.651433 2.100772 3.308474 3.580114 22 H 4.102134 3.349793 2.088881 2.584541 2.326858 23 H 2.077080 1.087413 2.140262 3.123046 3.979556 6 7 8 9 10 6 H 0.000000 7 H 1.777844 0.000000 8 C 4.379928 4.245417 0.000000 9 O 4.865376 5.100486 1.209547 0.000000 10 O 5.209379 4.745288 1.353457 2.257966 0.000000 11 C 6.447559 6.136528 2.374961 2.669591 1.446540 12 C 7.397824 6.825917 3.649063 4.151775 2.390461 13 H 8.345474 7.869691 4.490208 4.776607 3.343139 14 H 7.685436 6.900990 3.937708 4.578132 2.655529 15 H 7.143015 6.526400 3.938564 4.580716 2.655721 16 H 6.373396 6.328277 2.633086 2.621290 2.071077 17 H 6.973155 6.712172 2.631864 2.616797 2.070928 18 H 3.471765 2.529928 2.192064 3.310417 2.460572 19 C 3.311517 2.617049 4.478521 5.136688 5.260909 20 H 3.630564 2.396429 4.391195 5.259590 4.904218 21 H 4.167786 3.621168 4.517423 5.043825 5.356298 22 H 3.582088 2.980982 5.525912 6.151267 6.311709 23 H 3.052457 3.670194 2.617229 2.558281 3.928654 11 12 13 14 15 11 C 0.000000 12 C 1.513195 0.000000 13 H 2.143262 1.092341 0.000000 14 H 2.160825 1.091642 1.769848 0.000000 15 H 2.160886 1.091657 1.769902 1.771268 0.000000 16 H 1.091539 2.173529 2.511809 3.079994 2.522763 17 H 1.091519 2.173613 2.511825 2.522851 3.080095 18 H 3.906733 4.619805 5.672750 4.575841 4.585039 19 C 6.643954 7.520059 8.542077 7.362503 7.582821 20 H 6.325861 7.009348 8.067843 6.760996 7.007838 21 H 6.650256 7.587662 8.562601 7.363914 7.802917 22 H 7.707816 8.561078 9.595084 8.398623 8.570695 23 H 4.940489 6.262557 7.078392 6.515647 6.466592 16 17 18 19 20 16 H 0.000000 17 H 1.762646 0.000000 18 H 4.374591 4.365074 0.000000 19 C 7.060030 6.824081 3.009176 0.000000 20 H 6.843283 6.591606 2.534486 1.101709 0.000000 21 H 7.135503 6.655087 3.397960 1.090310 1.779120 22 H 8.092677 7.911166 3.989219 1.092312 1.774555 23 H 4.955382 5.018937 3.062298 3.269590 3.832414 21 22 23 21 H 0.000000 22 H 1.768795 0.000000 23 H 3.301925 4.081150 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2695371 0.4981582 0.4732082 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3794194225 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.91D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.018954 -0.001764 -0.013988 Rot= 0.999977 0.003960 -0.000599 0.005471 Ang= 0.78 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) = -479.896535418 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003763101 -0.004981887 -0.001756576 2 6 -0.010667473 0.011935801 0.003656418 3 7 -0.002863527 -0.012049636 0.008718617 4 6 -0.002404699 0.012135433 -0.001621608 5 1 0.000048895 -0.000089009 -0.000623220 6 1 -0.000445367 -0.000079940 0.000607408 7 1 0.000630737 0.000376342 0.000475498 8 6 -0.000212550 0.000142633 -0.000870536 9 8 -0.000263732 -0.000271082 0.000464078 10 8 0.000369750 0.000082647 0.000169357 11 6 -0.000075556 -0.000012217 -0.000177334 12 6 0.000015251 -0.000013092 0.000059385 13 1 0.000005414 0.000002061 0.000013745 14 1 -0.000006496 0.000091852 -0.000002414 15 1 0.000069100 -0.000018924 -0.000065972 16 1 0.000018628 -0.000087014 0.000018156 17 1 -0.000067194 0.000016745 0.000078127 18 1 -0.000013891 -0.000120863 -0.000178042 19 6 0.007991704 -0.003245694 -0.006800226 20 1 -0.000223379 0.000608251 -0.000566409 21 1 0.000355998 -0.001167959 0.000118238 22 1 -0.000007635 0.000045025 -0.000676683 23 1 0.003982921 -0.003299474 -0.001040007 ------------------------------------------------------------------- Cartesian Forces: Max 0.012135433 RMS 0.003512259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015976111 RMS 0.002483108 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00279 0.00399 0.00537 0.00730 Eigenvalues --- 0.01162 0.01928 0.02159 0.02544 0.02945 Eigenvalues --- 0.05310 0.05553 0.05672 0.05788 0.06781 Eigenvalues --- 0.07266 0.07312 0.07462 0.07707 0.10964 Eigenvalues --- 0.11864 0.12842 0.13607 0.13779 0.14581 Eigenvalues --- 0.15852 0.15990 0.16058 0.16281 0.16546 Eigenvalues --- 0.17446 0.17667 0.18665 0.20243 0.20530 Eigenvalues --- 0.21542 0.22623 0.23663 0.26921 0.28290 Eigenvalues --- 0.30448 0.32652 0.32914 0.33254 0.34224 Eigenvalues --- 0.34387 0.34517 0.34557 0.34592 0.34629 Eigenvalues --- 0.34683 0.34867 0.35131 0.35435 0.35990 Eigenvalues --- 0.36242 0.37573 0.38396 0.47829 0.50639 Eigenvalues --- 0.58913 0.894721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.40051014D-03 EMin= 2.41017532D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07398437 RMS(Int)= 0.00693914 Iteration 2 RMS(Cart)= 0.01476726 RMS(Int)= 0.00078347 Iteration 3 RMS(Cart)= 0.00015554 RMS(Int)= 0.00077605 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00077605 Iteration 1 RMS(Cart)= 0.00025338 RMS(Int)= 0.00007901 Iteration 2 RMS(Cart)= 0.00013353 RMS(Int)= 0.00008831 Iteration 3 RMS(Cart)= 0.00007037 RMS(Int)= 0.00009935 Iteration 4 RMS(Cart)= 0.00003708 RMS(Int)= 0.00010635 Iteration 5 RMS(Cart)= 0.00001954 RMS(Int)= 0.00011029 Iteration 6 RMS(Cart)= 0.00001030 RMS(Int)= 0.00011244 Iteration 7 RMS(Cart)= 0.00000543 RMS(Int)= 0.00011358 Iteration 8 RMS(Cart)= 0.00000286 RMS(Int)= 0.00011419 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00011451 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00011468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00009 0.00000 -0.00535 -0.00535 2.51447 R2 2.79373 0.00031 0.00000 0.00127 0.00127 2.79500 R3 2.04697 0.00001 0.00000 0.00054 0.00054 2.04751 R4 2.70538 0.00114 0.00000 0.01658 0.01658 2.72196 R5 2.05491 -0.00006 0.00000 -0.00070 -0.00070 2.05421 R6 2.77045 0.00415 0.00000 -0.00429 -0.00429 2.76616 R7 2.76952 0.00374 0.00000 -0.00111 -0.00111 2.76841 R8 2.06364 -0.00054 0.00000 0.00039 0.00039 2.06403 R9 2.06294 -0.00005 0.00000 -0.00318 -0.00318 2.05976 R10 2.08263 -0.00075 0.00000 0.00153 0.00153 2.08416 R11 2.28571 -0.00058 0.00000 -0.00066 -0.00066 2.28506 R12 2.55766 -0.00034 0.00000 -0.00015 -0.00015 2.55751 R13 2.73356 0.00008 0.00000 -0.00076 -0.00076 2.73281 R14 2.85952 -0.00011 0.00000 -0.00003 -0.00003 2.85949 R15 2.06271 -0.00009 0.00000 -0.00008 -0.00008 2.06263 R16 2.06267 -0.00010 0.00000 -0.00026 -0.00026 2.06241 R17 2.06423 -0.00001 0.00000 -0.00012 -0.00012 2.06410 R18 2.06290 -0.00009 0.00000 -0.00020 -0.00020 2.06270 R19 2.06293 -0.00010 0.00000 -0.00021 -0.00021 2.06272 R20 2.08193 -0.00018 0.00000 -0.00048 -0.00048 2.08145 R21 2.06039 0.00056 0.00000 0.00018 0.00018 2.06057 R22 2.06417 -0.00062 0.00000 -0.00040 -0.00040 2.06377 A1 2.10686 0.00005 0.00000 0.00556 0.00552 2.11239 A2 2.13694 0.00013 0.00000 -0.00136 -0.00140 2.13553 A3 2.03929 -0.00018 0.00000 -0.00399 -0.00403 2.03526 A4 2.19280 0.00121 0.00000 -0.00354 -0.00733 2.18547 A5 2.05648 0.00127 0.00000 0.02242 0.01865 2.07513 A6 2.01880 -0.00155 0.00000 0.00732 0.00353 2.02233 A7 1.96794 -0.00517 0.00000 0.00749 0.00638 1.97432 A8 1.99390 -0.00729 0.00000 -0.02179 -0.02434 1.96956 A9 1.85226 0.01598 0.00000 0.09794 0.09808 1.95035 A10 1.90246 -0.00083 0.00000 -0.00501 -0.00500 1.89746 A11 1.91859 0.00122 0.00000 -0.00379 -0.00382 1.91477 A12 1.96632 0.00035 0.00000 0.01838 0.01838 1.98471 A13 1.88837 -0.00021 0.00000 0.00171 0.00169 1.89006 A14 1.89675 -0.00012 0.00000 -0.01201 -0.01198 1.88477 A15 1.88971 -0.00043 0.00000 0.00014 0.00011 1.88982 A16 2.20041 -0.00014 0.00000 0.00005 0.00004 2.20045 A17 1.92856 0.00001 0.00000 -0.00010 -0.00011 1.92845 A18 2.15418 0.00013 0.00000 0.00012 0.00010 2.15428 A19 2.02447 0.00001 0.00000 0.00050 0.00050 2.02497 A20 1.87998 0.00004 0.00000 0.00029 0.00029 1.88027 A21 1.89482 -0.00002 0.00000 -0.00043 -0.00043 1.89439 A22 1.89463 -0.00002 0.00000 0.00060 0.00060 1.89524 A23 1.95657 -0.00000 0.00000 -0.00036 -0.00036 1.95622 A24 1.95672 -0.00000 0.00000 0.00026 0.00026 1.95697 A25 1.87953 0.00001 0.00000 -0.00036 -0.00036 1.87918 A26 1.91341 -0.00000 0.00000 -0.00026 -0.00026 1.91315 A27 1.93854 -0.00001 0.00000 0.00001 0.00001 1.93855 A28 1.93861 -0.00000 0.00000 0.00013 0.00013 1.93873 A29 1.88959 0.00001 0.00000 0.00001 0.00001 1.88960 A30 1.88965 0.00000 0.00000 -0.00002 -0.00002 1.88963 A31 1.89268 0.00001 0.00000 0.00013 0.00013 1.89281 A32 1.98361 -0.00143 0.00000 -0.00917 -0.00918 1.97443 A33 1.91438 0.00176 0.00000 0.00018 0.00016 1.91455 A34 1.89581 0.00006 0.00000 0.00388 0.00388 1.89969 A35 1.89387 -0.00036 0.00000 -0.00089 -0.00091 1.89296 A36 1.88425 0.00056 0.00000 0.00725 0.00726 1.89151 A37 1.88967 -0.00060 0.00000 -0.00085 -0.00085 1.88882 D1 3.05490 0.00289 0.00000 0.07340 0.07402 3.12892 D2 0.10789 -0.00286 0.00000 -0.09472 -0.09536 0.01253 D3 -0.10176 0.00272 0.00000 0.09041 0.09104 -0.01071 D4 -3.04876 -0.00303 0.00000 -0.07771 -0.07834 -3.12710 D5 0.02697 -0.00018 0.00000 -0.01080 -0.01080 0.01616 D6 -3.10672 -0.00020 0.00000 -0.02011 -0.02012 -3.12684 D7 -3.10038 -0.00002 0.00000 -0.02690 -0.02690 -3.12728 D8 0.04912 -0.00004 0.00000 -0.03622 -0.03622 0.01290 D9 -1.04720 -0.01001 0.00000 0.00000 0.00000 -1.04720 D10 1.06952 0.00173 0.00000 0.12012 0.11907 1.18859 D11 1.90352 -0.00410 0.00000 0.16644 0.16636 2.06987 D12 -2.26295 0.00764 0.00000 0.28656 0.28542 -1.97753 D13 -3.02187 -0.00061 0.00000 0.03461 0.03560 -2.98628 D14 -0.95481 -0.00065 0.00000 0.03145 0.03245 -0.92236 D15 1.15440 -0.00011 0.00000 0.04131 0.04234 1.19675 D16 1.06593 0.00046 0.00000 -0.01373 -0.01475 1.05118 D17 3.13299 0.00042 0.00000 -0.01688 -0.01790 3.11510 D18 -1.04097 0.00096 0.00000 -0.00702 -0.00801 -1.04898 D19 -1.18641 -0.00021 0.00000 -0.01141 -0.01153 -1.19794 D20 0.93689 -0.00036 0.00000 -0.01876 -0.01886 0.91803 D21 2.99914 -0.00004 0.00000 -0.01741 -0.01751 2.98162 D22 0.99304 0.00029 0.00000 0.05717 0.05726 1.05030 D23 3.11634 0.00013 0.00000 0.04982 0.04993 -3.11691 D24 -1.10460 0.00046 0.00000 0.05117 0.05128 -1.05332 D25 3.13041 0.00004 0.00000 0.01114 0.01114 3.14155 D26 -0.00353 0.00002 0.00000 0.00212 0.00212 -0.00141 D27 3.14033 0.00000 0.00000 0.00138 0.00138 -3.14147 D28 -1.02054 0.00001 0.00000 0.00088 0.00088 -1.01967 D29 1.01796 -0.00001 0.00000 0.00055 0.00055 1.01851 D30 -3.14139 -0.00000 0.00000 0.00195 0.00195 -3.13945 D31 -1.05389 -0.00000 0.00000 0.00180 0.00180 -1.05209 D32 1.05416 -0.00000 0.00000 0.00206 0.00206 1.05623 D33 1.05837 0.00000 0.00000 0.00250 0.00250 1.06087 D34 -3.13732 0.00000 0.00000 0.00235 0.00235 -3.13496 D35 -1.02926 0.00000 0.00000 0.00261 0.00261 -1.02665 D36 -1.05811 -0.00000 0.00000 0.00303 0.00303 -1.05508 D37 1.02939 -0.00000 0.00000 0.00289 0.00289 1.03228 D38 3.13745 -0.00000 0.00000 0.00315 0.00315 3.14059 Item Value Threshold Converged? Maximum Force 0.011956 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.242626 0.001800 NO RMS Displacement 0.086029 0.001200 NO Predicted change in Energy=-2.602735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132776 0.136822 0.074196 2 6 0 1.224928 0.626199 0.655758 3 7 0 1.640754 0.350886 2.007069 4 6 0 0.655971 0.766004 3.007349 5 1 0 1.103582 0.673392 3.999343 6 1 0 0.388886 1.810780 2.848725 7 1 0 -0.269638 0.166478 2.993999 8 6 0 -0.215021 0.494562 -1.318159 9 8 0 0.423656 1.216046 -2.048718 10 8 0 -1.371182 -0.104735 -1.686625 11 6 0 -1.824537 0.164979 -3.033117 12 6 0 -3.118677 -0.590389 -3.243652 13 1 0 -3.488417 -0.409489 -4.255401 14 1 0 -2.970442 -1.664787 -3.120576 15 1 0 -3.883357 -0.263918 -2.536439 16 1 0 -1.955441 1.242710 -3.145917 17 1 0 -1.046925 -0.149149 -3.731511 18 1 0 -0.544907 -0.535903 0.586198 19 6 0 2.058812 -1.039657 2.201440 20 1 0 1.225450 -1.756168 2.128492 21 1 0 2.808935 -1.305490 1.456032 22 1 0 2.510992 -1.137057 3.190750 23 1 0 1.858546 1.307884 0.094069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330601 0.000000 3 N 2.460857 1.440399 0.000000 4 C 3.045158 2.423476 1.463790 0.000000 5 H 4.078866 3.346119 2.088473 1.092238 0.000000 6 H 3.250498 2.628936 2.099250 1.089978 1.768718 7 H 2.947552 2.812907 2.158156 1.102888 1.775785 8 C 1.479051 2.446861 3.810733 4.420670 5.481470 9 O 2.399187 2.881691 4.321948 5.081370 6.110303 10 O 2.328246 3.572228 4.787768 5.186610 6.249813 11 C 3.672501 4.808301 6.119337 6.557544 7.634648 12 C 4.702010 5.962583 7.149004 7.427165 8.478537 13 H 5.670706 6.885329 8.130504 8.444245 9.507885 14 H 4.804407 6.091834 7.184623 7.524034 8.529830 15 H 4.806801 6.089089 7.178945 7.238773 8.274331 16 H 3.994092 4.994754 6.346750 6.701448 7.793362 17 H 3.994607 5.001061 6.356489 7.010677 8.066434 18 H 1.083494 2.118405 2.753613 2.999841 3.978626 19 C 3.101433 2.420655 1.464979 2.424431 2.660725 20 H 2.999580 2.800825 2.151023 2.730943 3.068826 21 H 3.339395 2.623155 2.100445 3.366441 3.645906 22 H 4.122086 3.345029 2.091026 2.663904 2.431533 23 H 2.085680 1.087042 2.150081 3.197971 4.027867 6 7 8 9 10 6 H 0.000000 7 H 1.777213 0.000000 8 C 4.411355 4.324966 0.000000 9 O 4.933545 5.197234 1.209200 0.000000 10 O 5.228426 4.816139 1.353378 2.257657 0.000000 11 C 6.496458 6.224455 2.374921 2.669860 1.446139 12 C 7.428706 6.899142 3.649090 4.152011 2.390383 13 H 8.392358 7.952740 4.489968 4.776623 3.342778 14 H 7.680964 6.930793 3.937491 4.579080 2.654734 15 H 7.180280 6.620419 3.939059 4.580231 2.656793 16 H 6.461758 6.457459 2.632392 2.620050 2.070387 17 H 7.014441 6.777631 2.632622 2.618809 2.070911 18 H 3.390858 2.523216 2.190264 3.309112 2.456494 19 C 3.366396 2.739451 4.462255 5.081906 5.268395 20 H 3.733857 2.584755 4.361209 5.189028 4.901514 21 H 4.184181 3.742946 4.481141 4.932643 5.365769 22 H 3.648296 3.077307 5.515758 6.111145 6.318683 23 H 3.162426 3.773800 2.637340 2.580480 3.949368 11 12 13 14 15 11 C 0.000000 12 C 1.513177 0.000000 13 H 2.143009 1.092277 0.000000 14 H 2.160739 1.091536 1.769717 0.000000 15 H 2.160875 1.091544 1.769745 1.771176 0.000000 16 H 1.091496 2.173229 2.512116 3.079677 2.521557 17 H 1.091381 2.173673 2.510601 2.523949 3.080051 18 H 3.902324 4.614652 5.667566 4.571408 4.579311 19 C 6.628132 7.527102 8.535787 7.349016 7.639283 20 H 6.295668 7.006455 8.049110 6.720608 7.077309 21 H 6.616933 7.598353 8.548679 7.380760 7.862027 22 H 7.696014 8.567004 9.589965 8.376005 8.628486 23 H 4.964939 6.286221 7.103328 6.518423 6.508424 16 17 18 19 20 16 H 0.000000 17 H 1.762270 0.000000 18 H 4.368267 4.363967 0.000000 19 C 7.065243 6.755628 3.105178 0.000000 20 H 6.850601 6.487359 2.646107 1.101454 0.000000 21 H 7.097220 6.566230 3.549243 1.090406 1.778408 22 H 8.109604 7.845536 4.060000 1.092103 1.778851 23 H 5.004823 5.019937 3.068930 3.161023 3.732037 21 22 23 21 H 0.000000 22 H 1.768159 0.000000 23 H 3.096435 3.999108 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2449781 0.4954786 0.4725685 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4554941043 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.19D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.021341 0.001668 0.013076 Rot= 0.999999 0.000126 0.001284 0.000027 Ang= 0.15 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 Symmetry not 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) = -479.899110354 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001892851 -0.000634379 -0.000761086 2 6 0.001494144 0.000712066 0.004786552 3 7 -0.002955229 -0.000531200 -0.002831543 4 6 -0.000052137 -0.000300457 0.000133223 5 1 0.000063588 0.000182748 -0.000055686 6 1 0.000027182 0.000312524 0.000047439 7 1 0.000581053 0.000063734 -0.000291032 8 6 0.000012092 0.000093734 -0.000431823 9 8 -0.000046147 0.000099839 0.000173234 10 8 0.000314419 -0.000034025 0.000335724 11 6 -0.000164159 0.000164265 -0.000211340 12 6 0.000080199 0.000002384 0.000009910 13 1 -0.000026592 0.000004693 -0.000025507 14 1 0.000000085 0.000019063 -0.000002945 15 1 0.000038217 -0.000014148 -0.000002773 16 1 0.000009485 -0.000045846 -0.000015383 17 1 0.000006618 -0.000062966 0.000025589 18 1 0.000192893 0.000112601 0.000165909 19 6 0.001157783 0.001669890 -0.000448547 20 1 -0.000037860 -0.000264657 -0.000155443 21 1 0.000078641 -0.000238488 -0.000113197 22 1 -0.000031183 -0.000069209 -0.000011649 23 1 0.001149758 -0.001242165 -0.000319626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786552 RMS 0.000901244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003990706 RMS 0.000545625 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-03 DEPred=-2.60D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 5.0010D+00 1.2753D+00 Trust test= 9.89D-01 RLast= 4.25D-01 DXMaxT set to 2.97D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00279 0.00399 0.00536 0.00726 Eigenvalues --- 0.01114 0.01912 0.02157 0.02542 0.02965 Eigenvalues --- 0.05311 0.05550 0.05672 0.05790 0.06787 Eigenvalues --- 0.07250 0.07295 0.07461 0.07727 0.10965 Eigenvalues --- 0.11926 0.12921 0.13610 0.13987 0.14800 Eigenvalues --- 0.15865 0.16008 0.16188 0.16318 0.16743 Eigenvalues --- 0.17401 0.17963 0.18632 0.19871 0.20732 Eigenvalues --- 0.21584 0.22646 0.23875 0.26926 0.28287 Eigenvalues --- 0.30442 0.32619 0.32912 0.33284 0.34240 Eigenvalues --- 0.34393 0.34518 0.34559 0.34607 0.34629 Eigenvalues --- 0.34682 0.34866 0.35129 0.35430 0.35999 Eigenvalues --- 0.36254 0.37611 0.38492 0.47954 0.50884 Eigenvalues --- 0.58909 0.894681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.93395909D-04 EMin= 2.41010186D-03 Quartic linear search produced a step of 0.31019. Iteration 1 RMS(Cart)= 0.04764899 RMS(Int)= 0.00130432 Iteration 2 RMS(Cart)= 0.00249974 RMS(Int)= 0.00049014 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00049014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049014 Iteration 1 RMS(Cart)= 0.00010138 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00005379 RMS(Int)= 0.00003561 Iteration 3 RMS(Cart)= 0.00002854 RMS(Int)= 0.00004009 Iteration 4 RMS(Cart)= 0.00001514 RMS(Int)= 0.00004295 Iteration 5 RMS(Cart)= 0.00000803 RMS(Int)= 0.00004458 Iteration 6 RMS(Cart)= 0.00000426 RMS(Int)= 0.00004547 Iteration 7 RMS(Cart)= 0.00000226 RMS(Int)= 0.00004595 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00004621 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51447 0.00164 -0.00166 0.00501 0.00335 2.51782 R2 2.79500 0.00014 0.00039 -0.00072 -0.00033 2.79467 R3 2.04751 -0.00011 0.00017 -0.00009 0.00008 2.04758 R4 2.72196 -0.00399 0.00514 -0.01752 -0.01238 2.70958 R5 2.05421 0.00006 -0.00022 0.00076 0.00054 2.05475 R6 2.76616 -0.00046 -0.00133 -0.00666 -0.00799 2.75817 R7 2.76841 -0.00081 -0.00035 -0.00830 -0.00865 2.75976 R8 2.06403 -0.00004 0.00012 0.00010 0.00022 2.06425 R9 2.05976 0.00029 -0.00099 0.00088 -0.00011 2.05965 R10 2.08416 -0.00052 0.00047 -0.00034 0.00014 2.08429 R11 2.28506 -0.00007 -0.00020 0.00053 0.00032 2.28538 R12 2.55751 -0.00027 -0.00005 -0.00014 -0.00018 2.55733 R13 2.73281 0.00024 -0.00024 0.00115 0.00091 2.73372 R14 2.85949 -0.00008 -0.00001 -0.00032 -0.00033 2.85916 R15 2.06263 -0.00004 -0.00003 -0.00009 -0.00012 2.06251 R16 2.06241 0.00001 -0.00008 0.00001 -0.00007 2.06234 R17 2.06410 0.00003 -0.00004 0.00017 0.00013 2.06423 R18 2.06270 -0.00002 -0.00006 0.00003 -0.00003 2.06268 R19 2.06272 -0.00003 -0.00007 -0.00005 -0.00012 2.06260 R20 2.08145 0.00021 -0.00015 0.00152 0.00137 2.08281 R21 2.06057 0.00019 0.00006 0.00094 0.00100 2.06156 R22 2.06377 -0.00002 -0.00012 0.00042 0.00030 2.06407 A1 2.11239 -0.00053 0.00171 -0.00234 -0.00065 2.11173 A2 2.13553 0.00001 -0.00043 -0.00286 -0.00332 2.13221 A3 2.03526 0.00052 -0.00125 0.00519 0.00391 2.03917 A4 2.18547 0.00083 -0.00227 0.00091 -0.00360 2.18187 A5 2.07513 -0.00006 0.00579 -0.00426 -0.00073 2.07441 A6 2.02233 -0.00075 0.00109 0.00407 0.00294 2.02527 A7 1.97432 0.00008 0.00198 0.02198 0.02280 1.99712 A8 1.96956 -0.00053 -0.00755 0.01316 0.00361 1.97317 A9 1.95035 0.00097 0.03043 0.00041 0.03019 1.98054 A10 1.89746 0.00006 -0.00155 0.00207 0.00052 1.89798 A11 1.91477 0.00010 -0.00118 -0.00020 -0.00139 1.91338 A12 1.98471 -0.00056 0.00570 -0.00279 0.00291 1.98761 A13 1.89006 -0.00011 0.00052 -0.00050 0.00002 1.89008 A14 1.88477 0.00027 -0.00372 0.00063 -0.00307 1.88169 A15 1.88982 0.00024 0.00003 0.00086 0.00088 1.89070 A16 2.20045 -0.00013 0.00001 -0.00051 -0.00050 2.19995 A17 1.92845 0.00002 -0.00004 0.00060 0.00055 1.92900 A18 2.15428 0.00012 0.00003 -0.00009 -0.00006 2.15422 A19 2.02497 -0.00008 0.00016 -0.00059 -0.00043 2.02454 A20 1.88027 0.00000 0.00009 -0.00027 -0.00018 1.88009 A21 1.89439 0.00002 -0.00013 0.00053 0.00040 1.89479 A22 1.89524 -0.00002 0.00019 -0.00090 -0.00071 1.89452 A23 1.95622 0.00002 -0.00011 0.00059 0.00048 1.95669 A24 1.95697 -0.00003 0.00008 -0.00045 -0.00037 1.95660 A25 1.87918 0.00002 -0.00011 0.00048 0.00037 1.87955 A26 1.91315 0.00003 -0.00008 0.00042 0.00033 1.91348 A27 1.93855 -0.00001 0.00000 -0.00008 -0.00007 1.93848 A28 1.93873 -0.00002 0.00004 -0.00026 -0.00022 1.93852 A29 1.88960 -0.00000 0.00000 -0.00002 -0.00002 1.88958 A30 1.88963 0.00000 -0.00001 0.00006 0.00005 1.88969 A31 1.89281 0.00000 0.00004 -0.00012 -0.00007 1.89274 A32 1.97443 0.00014 -0.00285 0.00391 0.00106 1.97549 A33 1.91455 0.00019 0.00005 -0.00057 -0.00053 1.91402 A34 1.89969 0.00006 0.00120 0.00305 0.00425 1.90395 A35 1.89296 -0.00026 -0.00028 -0.00431 -0.00461 1.88836 A36 1.89151 -0.00007 0.00225 -0.00108 0.00116 1.89267 A37 1.88882 -0.00007 -0.00026 -0.00122 -0.00148 1.88733 D1 3.12892 0.00027 0.02296 0.01672 0.03984 -3.11442 D2 0.01253 -0.00039 -0.02958 -0.01967 -0.04939 -0.03686 D3 -0.01071 0.00026 0.02824 0.02259 0.05097 0.04026 D4 -3.12710 -0.00040 -0.02430 -0.01380 -0.03826 3.11782 D5 0.01616 -0.00013 -0.00335 -0.02232 -0.02566 -0.00950 D6 -3.12684 -0.00012 -0.00624 -0.02352 -0.02975 3.12660 D7 -3.12728 -0.00012 -0.00834 -0.02787 -0.03623 3.11968 D8 0.01290 -0.00011 -0.01123 -0.02908 -0.04032 -0.02741 D9 -1.04720 0.00003 0.00000 0.00000 -0.00000 -1.04720 D10 1.18859 0.00099 0.03693 0.03118 0.06763 1.25621 D11 2.06987 0.00068 0.05160 0.03530 0.08694 2.15681 D12 -1.97753 0.00164 0.08854 0.06648 0.15456 -1.82297 D13 -2.98628 0.00013 0.01104 0.02523 0.03690 -2.94938 D14 -0.92236 0.00010 0.01007 0.02573 0.03643 -0.88593 D15 1.19675 0.00010 0.01314 0.02477 0.03855 1.23529 D16 1.05118 -0.00005 -0.00458 -0.01204 -0.01725 1.03393 D17 3.11510 -0.00008 -0.00555 -0.01154 -0.01772 3.09738 D18 -1.04898 -0.00008 -0.00248 -0.01250 -0.01560 -1.06458 D19 -1.19794 -0.00016 -0.00358 -0.00248 -0.00610 -1.20404 D20 0.91803 -0.00026 -0.00585 -0.00577 -0.01166 0.90636 D21 2.98162 -0.00021 -0.00543 -0.00577 -0.01125 2.97037 D22 1.05030 0.00034 0.01776 0.03937 0.05718 1.10748 D23 -3.11691 0.00024 0.01549 0.03608 0.05162 -3.06529 D24 -1.05332 0.00029 0.01591 0.03608 0.05203 -1.00128 D25 3.14155 0.00003 0.00346 0.00334 0.00680 -3.13484 D26 -0.00141 0.00004 0.00066 0.00217 0.00283 0.00143 D27 -3.14147 -0.00003 0.00043 -0.00226 -0.00184 3.13988 D28 -1.01967 0.00000 0.00027 -0.00141 -0.00114 -1.02080 D29 1.01851 0.00002 0.00017 -0.00104 -0.00087 1.01764 D30 -3.13945 0.00002 0.00060 0.00103 0.00164 -3.13781 D31 -1.05209 0.00003 0.00056 0.00122 0.00178 -1.05031 D32 1.05623 0.00001 0.00064 0.00085 0.00149 1.05772 D33 1.06087 -0.00001 0.00078 0.00020 0.00098 1.06184 D34 -3.13496 -0.00001 0.00073 0.00040 0.00112 -3.13384 D35 -1.02665 -0.00002 0.00081 0.00002 0.00083 -1.02581 D36 -1.05508 -0.00003 0.00094 -0.00052 0.00042 -1.05466 D37 1.03228 -0.00002 0.00090 -0.00033 0.00057 1.03285 D38 3.14059 -0.00003 0.00098 -0.00070 0.00028 3.14087 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.161523 0.001800 NO RMS Displacement 0.047021 0.001200 NO Predicted change in Energy=-2.573614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086690 0.171365 0.094032 2 6 0 1.195243 0.632792 0.671457 3 7 0 1.607440 0.339158 2.013020 4 6 0 0.659743 0.758078 3.040979 5 1 0 1.141403 0.673896 4.017789 6 1 0 0.385937 1.801196 2.883308 7 1 0 -0.264685 0.157044 3.067691 8 6 0 -0.235746 0.504444 -1.310309 9 8 0 0.425418 1.199563 -2.046684 10 8 0 -1.393733 -0.087531 -1.684474 11 6 0 -1.818039 0.153643 -3.046277 12 6 0 -3.117771 -0.590150 -3.262262 13 1 0 -3.465468 -0.432040 -4.285652 14 1 0 -2.986493 -1.662627 -3.107412 15 1 0 -3.891414 -0.234747 -2.579257 16 1 0 -1.931816 1.229657 -3.189368 17 1 0 -1.031636 -0.189282 -3.720815 18 1 0 -0.624349 -0.450429 0.624922 19 6 0 2.077205 -1.033572 2.179473 20 1 0 1.273046 -1.781640 2.087174 21 1 0 2.836616 -1.255348 1.428311 22 1 0 2.534271 -1.137536 3.166039 23 1 0 1.882883 1.234064 0.081624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332376 0.000000 3 N 2.454251 1.433848 0.000000 4 C 3.058941 2.432508 1.459563 0.000000 5 H 4.093999 3.347017 2.085266 1.092355 0.000000 6 H 3.244374 2.629151 2.094524 1.089920 1.768779 7 H 2.994381 2.845991 2.156466 1.102961 1.773952 8 C 1.478878 2.447775 3.803836 4.449713 5.505804 9 O 2.398873 2.881345 4.314936 5.112156 6.129175 10 O 2.328468 3.573804 4.781272 5.221276 6.286691 11 C 3.672853 4.809470 6.112676 6.599958 7.676587 12 C 4.702465 5.964211 7.142816 7.471156 8.528629 13 H 5.671292 6.886873 8.124187 8.491953 9.559994 14 H 4.801793 6.085697 7.164508 7.547023 8.559635 15 H 4.810064 6.098676 7.187195 7.299712 8.347209 16 H 3.996882 5.004070 6.354853 6.764303 7.854722 17 H 3.991714 4.992680 6.334101 7.034211 8.084131 18 H 1.083535 2.118124 2.744293 2.991106 3.986670 19 C 3.124594 2.414278 1.460401 2.441598 2.677793 20 H 3.032208 2.799963 2.148279 2.781377 3.126382 21 H 3.373115 2.613810 2.096475 3.375405 3.647071 22 H 4.140181 3.339161 2.090237 2.668866 2.438615 23 H 2.087054 1.087327 2.146397 3.237348 4.044376 6 7 8 9 10 6 H 0.000000 7 H 1.777791 0.000000 8 C 4.433338 4.391857 0.000000 9 O 4.966724 5.264971 1.209370 0.000000 10 O 5.253489 4.890566 1.353280 2.257680 0.000000 11 C 6.536966 6.308211 2.374931 2.669501 1.446620 12 C 7.467431 6.983316 3.648879 4.151492 2.390470 13 H 8.438877 8.041373 4.490074 4.776411 3.343187 14 H 7.698057 6.989373 3.936036 4.578035 2.653782 15 H 7.230520 6.722700 3.939612 4.579947 2.657202 16 H 6.525031 6.563582 2.633144 2.619768 2.071044 17 H 7.041731 6.840466 2.631584 2.618132 2.070786 18 H 3.345266 2.542735 2.192695 3.310885 2.461088 19 C 3.375157 2.773255 4.460248 5.057242 5.279440 20 H 3.775912 2.661677 4.364118 5.166704 4.920066 21 H 4.179152 3.781598 4.476194 4.890404 5.380434 22 H 3.651222 3.085411 5.514234 6.089480 6.329233 23 H 3.226752 3.832573 2.637880 2.579746 3.949927 11 12 13 14 15 11 C 0.000000 12 C 1.513003 0.000000 13 H 2.143151 1.092346 0.000000 14 H 2.160523 1.091522 1.769749 0.000000 15 H 2.160518 1.091481 1.769784 1.771065 0.000000 16 H 1.091432 2.173361 2.512999 3.079669 2.521257 17 H 1.091343 2.173228 2.510280 2.523583 3.079537 18 H 3.907365 4.620267 5.673273 4.580334 4.581157 19 C 6.625019 7.536370 8.537031 7.347645 7.675158 20 H 6.297020 7.022492 8.055300 6.718747 7.130225 21 H 6.608556 7.609118 8.546547 7.392378 7.897380 22 H 7.694324 8.577193 9.592824 8.373215 8.666769 23 H 4.964665 6.286164 7.103088 6.501660 6.525350 16 17 18 19 20 16 H 0.000000 17 H 1.762427 0.000000 18 H 4.368176 4.372586 0.000000 19 C 7.072404 6.722434 3.170974 0.000000 20 H 6.868839 6.448249 2.740513 1.102178 0.000000 21 H 7.087746 6.527892 3.643021 1.090933 1.776467 22 H 8.120389 7.813043 4.111723 1.092259 1.780311 23 H 5.025070 4.997887 3.069023 3.095304 3.672684 21 22 23 21 H 0.000000 22 H 1.767764 0.000000 23 H 2.986694 3.944922 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2599191 0.4932256 0.4712793 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.1902807242 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.016572 0.002288 0.004047 Rot= 0.999999 -0.000848 0.000523 -0.000885 Ang= -0.15 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 Symmetry not 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) = -479.899485955 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002671049 0.003080721 0.000785407 2 6 0.003188750 -0.006384221 0.000854466 3 7 -0.000715905 0.004704934 -0.001774527 4 6 -0.001300965 -0.002745233 0.000060222 5 1 0.000039304 0.000188811 -0.000016470 6 1 0.000016235 0.000182476 0.000040458 7 1 0.000111470 0.000110586 -0.000132272 8 6 -0.000108206 0.000284501 -0.000088100 9 8 -0.000001087 -0.000036738 0.000113000 10 8 0.000103588 0.000055739 0.000053835 11 6 0.000034074 -0.000051987 -0.000034860 12 6 -0.000006632 0.000001350 -0.000003547 13 1 -0.000004223 0.000017335 0.000012965 14 1 0.000005810 0.000009960 -0.000008721 15 1 -0.000017260 -0.000016383 0.000015547 16 1 0.000016157 -0.000025430 0.000025493 17 1 0.000012168 -0.000007821 -0.000028122 18 1 0.000204569 -0.000064632 -0.000080807 19 6 0.000887641 0.000857234 0.000198549 20 1 -0.000126823 0.000035211 0.000001992 21 1 0.000044325 -0.000181872 -0.000091463 22 1 -0.000035521 0.000038049 0.000010353 23 1 0.000323582 -0.000052591 0.000086601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384221 RMS 0.001239317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537303 RMS 0.000624967 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -3.76D-04 DEPred=-2.57D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0010D+00 7.6192D-01 Trust test= 1.46D+00 RLast= 2.54D-01 DXMaxT set to 2.97D+00 ITU= 1 1 0 Eigenvalues --- 0.00241 0.00279 0.00397 0.00528 0.00628 Eigenvalues --- 0.00848 0.01896 0.02156 0.02590 0.03073 Eigenvalues --- 0.05310 0.05556 0.05673 0.05788 0.06779 Eigenvalues --- 0.07242 0.07293 0.07460 0.07734 0.10966 Eigenvalues --- 0.11941 0.12916 0.13609 0.14007 0.14947 Eigenvalues --- 0.15866 0.16009 0.16198 0.16320 0.16779 Eigenvalues --- 0.17350 0.18043 0.18558 0.19825 0.20840 Eigenvalues --- 0.21588 0.22681 0.23908 0.26926 0.28291 Eigenvalues --- 0.30449 0.32614 0.32925 0.33290 0.34241 Eigenvalues --- 0.34391 0.34518 0.34559 0.34612 0.34629 Eigenvalues --- 0.34683 0.34865 0.35131 0.35427 0.36004 Eigenvalues --- 0.36229 0.37617 0.38484 0.47618 0.49822 Eigenvalues --- 0.58871 0.894661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.46517112D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41476 -0.41476 Iteration 1 RMS(Cart)= 0.02243231 RMS(Int)= 0.00030079 Iteration 2 RMS(Cart)= 0.00042158 RMS(Int)= 0.00017039 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017039 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000260 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51782 0.00057 0.00139 0.00118 0.00257 2.52040 R2 2.79467 -0.00001 -0.00014 -0.00069 -0.00083 2.79385 R3 2.04758 -0.00014 0.00003 -0.00013 -0.00009 2.04749 R4 2.70958 -0.00256 -0.00513 -0.00761 -0.01275 2.69683 R5 2.05475 0.00013 0.00022 0.00087 0.00110 2.05585 R6 2.75817 0.00005 -0.00331 -0.00033 -0.00365 2.75453 R7 2.75976 -0.00044 -0.00359 -0.00198 -0.00557 2.75419 R8 2.06425 -0.00001 0.00009 0.00007 0.00016 2.06441 R9 2.05965 0.00016 -0.00005 0.00020 0.00015 2.05980 R10 2.08429 -0.00016 0.00006 -0.00006 0.00000 2.08429 R11 2.28538 -0.00009 0.00013 -0.00008 0.00005 2.28543 R12 2.55733 -0.00012 -0.00008 0.00036 0.00029 2.55761 R13 2.73372 -0.00001 0.00038 -0.00036 0.00001 2.73373 R14 2.85916 0.00001 -0.00014 0.00019 0.00005 2.85921 R15 2.06251 -0.00003 -0.00005 -0.00006 -0.00011 2.06240 R16 2.06234 0.00003 -0.00003 0.00012 0.00009 2.06243 R17 2.06423 -0.00001 0.00005 -0.00006 -0.00000 2.06423 R18 2.06268 -0.00001 -0.00001 -0.00001 -0.00002 2.06266 R19 2.06260 0.00002 -0.00005 0.00009 0.00004 2.06264 R20 2.08281 0.00007 0.00057 0.00033 0.00090 2.08371 R21 2.06156 0.00013 0.00041 0.00024 0.00066 2.06222 R22 2.06407 -0.00001 0.00012 0.00006 0.00018 2.06425 A1 2.11173 -0.00029 -0.00027 -0.00109 -0.00137 2.11036 A2 2.13221 0.00010 -0.00138 0.00040 -0.00098 2.13122 A3 2.03917 0.00019 0.00162 0.00075 0.00236 2.04153 A4 2.18187 0.00114 -0.00149 0.00628 0.00430 2.18618 A5 2.07441 -0.00018 -0.00030 -0.00247 -0.00325 2.07115 A6 2.02527 -0.00085 0.00122 -0.00282 -0.00209 2.02318 A7 1.99712 -0.00005 0.00946 0.00290 0.01162 2.00874 A8 1.97317 0.00076 0.00150 0.00786 0.00840 1.98158 A9 1.98054 -0.00113 0.01252 0.00405 0.01593 1.99647 A10 1.89798 0.00006 0.00022 0.00059 0.00080 1.89878 A11 1.91338 -0.00001 -0.00058 -0.00025 -0.00083 1.91255 A12 1.98761 -0.00008 0.00121 -0.00012 0.00109 1.98870 A13 1.89008 -0.00012 0.00001 -0.00099 -0.00098 1.88910 A14 1.88169 0.00013 -0.00128 0.00133 0.00005 1.88175 A15 1.89070 0.00002 0.00037 -0.00059 -0.00022 1.89048 A16 2.19995 -0.00008 -0.00021 0.00019 -0.00002 2.19993 A17 1.92900 -0.00001 0.00023 -0.00015 0.00008 1.92908 A18 2.15422 0.00009 -0.00003 -0.00004 -0.00007 2.15415 A19 2.02454 0.00003 -0.00018 0.00013 -0.00005 2.02449 A20 1.88009 -0.00001 -0.00007 -0.00005 -0.00013 1.87997 A21 1.89479 -0.00003 0.00017 -0.00037 -0.00020 1.89459 A22 1.89452 0.00003 -0.00030 0.00044 0.00014 1.89467 A23 1.95669 0.00001 0.00020 -0.00009 0.00011 1.95680 A24 1.95660 -0.00000 -0.00015 0.00013 -0.00002 1.95658 A25 1.87955 -0.00000 0.00015 -0.00006 0.00010 1.87965 A26 1.91348 -0.00001 0.00014 -0.00009 0.00005 1.91354 A27 1.93848 -0.00001 -0.00003 0.00010 0.00007 1.93855 A28 1.93852 0.00002 -0.00009 0.00005 -0.00004 1.93848 A29 1.88958 0.00001 -0.00001 0.00007 0.00006 1.88964 A30 1.88969 -0.00001 0.00002 -0.00006 -0.00004 1.88965 A31 1.89274 -0.00001 -0.00003 -0.00008 -0.00011 1.89262 A32 1.97549 -0.00022 0.00044 -0.00186 -0.00142 1.97407 A33 1.91402 0.00026 -0.00022 0.00132 0.00110 1.91512 A34 1.90395 -0.00006 0.00176 0.00034 0.00210 1.90605 A35 1.88836 -0.00004 -0.00191 -0.00008 -0.00199 1.88637 A36 1.89267 0.00006 0.00048 -0.00019 0.00029 1.89297 A37 1.88733 -0.00000 -0.00061 0.00054 -0.00008 1.88725 D1 -3.11442 -0.00121 0.01652 -0.01409 0.00242 -3.11201 D2 -0.03686 0.00086 -0.02049 0.00499 -0.01547 -0.05233 D3 0.04026 -0.00122 0.02114 -0.01919 0.00193 0.04219 D4 3.11782 0.00085 -0.01587 -0.00011 -0.01596 3.10186 D5 -0.00950 -0.00001 -0.01064 -0.00513 -0.01576 -0.02526 D6 3.12660 -0.00009 -0.01234 -0.00522 -0.01755 3.10904 D7 3.11968 0.00000 -0.01503 -0.00029 -0.01532 3.10436 D8 -0.02741 -0.00008 -0.01672 -0.00038 -0.01711 -0.04452 D9 -1.04720 0.00354 -0.00000 0.00000 0.00000 -1.04720 D10 1.25621 0.00258 0.02805 0.01662 0.04461 1.30082 D11 2.15681 0.00150 0.03606 -0.01860 0.01750 2.17431 D12 -1.82297 0.00054 0.06411 -0.00198 0.06210 -1.76086 D13 -2.94938 0.00006 0.01530 0.00976 0.02527 -2.92411 D14 -0.88593 -0.00006 0.01511 0.00876 0.02407 -0.86186 D15 1.23529 -0.00009 0.01599 0.00773 0.02392 1.25921 D16 1.03393 0.00012 -0.00715 -0.00875 -0.01610 1.01783 D17 3.09738 0.00000 -0.00735 -0.00975 -0.01730 3.08008 D18 -1.06458 -0.00003 -0.00647 -0.01078 -0.01745 -1.08203 D19 -1.20404 0.00016 -0.00253 -0.01540 -0.01798 -1.22202 D20 0.90636 0.00015 -0.00484 -0.01581 -0.02069 0.88568 D21 2.97037 0.00027 -0.00467 -0.01418 -0.01889 2.95148 D22 1.10748 -0.00028 0.02372 0.00046 0.02422 1.13171 D23 -3.06529 -0.00028 0.02141 0.00006 0.02151 -3.04378 D24 -1.00128 -0.00017 0.02158 0.00169 0.02331 -0.97797 D25 -3.13484 0.00008 0.00282 0.00030 0.00312 -3.13172 D26 0.00143 0.00000 0.00117 0.00021 0.00138 0.00281 D27 3.13988 0.00002 -0.00076 0.00398 0.00322 -3.14009 D28 -1.02080 0.00001 -0.00047 0.00362 0.00315 -1.01765 D29 1.01764 0.00000 -0.00036 0.00360 0.00324 1.02088 D30 -3.13781 -0.00003 0.00068 -0.00355 -0.00287 -3.14068 D31 -1.05031 -0.00003 0.00074 -0.00346 -0.00272 -1.05302 D32 1.05772 -0.00003 0.00062 -0.00346 -0.00284 1.05488 D33 1.06184 0.00001 0.00041 -0.00301 -0.00261 1.05924 D34 -3.13384 0.00000 0.00047 -0.00292 -0.00245 -3.13629 D35 -1.02581 0.00000 0.00035 -0.00292 -0.00257 -1.02839 D36 -1.05466 -0.00000 0.00018 -0.00297 -0.00279 -1.05745 D37 1.03285 -0.00000 0.00024 -0.00288 -0.00264 1.03021 D38 3.14087 -0.00000 0.00011 -0.00288 -0.00276 3.13811 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.080544 0.001800 NO RMS Displacement 0.022320 0.001200 NO Predicted change in Energy=-7.432585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063094 0.172701 0.099419 2 6 0 1.179794 0.617715 0.677169 3 7 0 1.588992 0.325873 2.012837 4 6 0 0.662017 0.757550 3.051617 5 1 0 1.162887 0.690703 4.020164 6 1 0 0.382945 1.797636 2.882965 7 1 0 -0.260597 0.155647 3.106559 8 6 0 -0.249201 0.505547 -1.306807 9 8 0 0.418869 1.198021 -2.039478 10 8 0 -1.405571 -0.084963 -1.688749 11 6 0 -1.818030 0.153077 -3.054745 12 6 0 -3.120051 -0.584682 -3.277708 13 1 0 -3.460627 -0.426492 -4.303476 14 1 0 -2.995123 -1.657533 -3.120274 15 1 0 -3.896179 -0.224373 -2.600082 16 1 0 -1.924906 1.229083 -3.202699 17 1 0 -1.028346 -0.196713 -3.721966 18 1 0 -0.658877 -0.434129 0.632763 19 6 0 2.094908 -1.030276 2.183364 20 1 0 1.308610 -1.798951 2.101406 21 1 0 2.852580 -1.238730 1.426150 22 1 0 2.563389 -1.118155 3.166238 23 1 0 1.884169 1.191442 0.078641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333736 0.000000 3 N 2.452141 1.427103 0.000000 4 C 3.068588 2.434266 1.457633 0.000000 5 H 4.104890 3.343835 2.084234 1.092439 0.000000 6 H 3.238958 2.625398 2.092309 1.090001 1.768284 7 H 3.024559 2.861847 2.155501 1.102961 1.774054 8 C 1.478440 2.447605 3.798852 4.459786 5.514064 9 O 2.398486 2.880266 4.307097 5.115895 6.126189 10 O 2.328285 3.574275 4.778906 5.239831 6.307958 11 C 3.672569 4.809368 6.108850 6.618435 7.696054 12 C 4.702236 5.964518 7.141013 7.494397 8.557401 13 H 5.671078 6.886995 8.121608 8.514432 9.586866 14 H 4.803006 6.085003 7.162181 7.569646 8.590059 15 H 4.808411 6.100409 7.188108 7.326870 8.382074 16 H 3.996507 5.006626 6.353352 6.784614 7.873631 17 H 3.991326 4.989144 6.325465 7.046231 8.095034 18 H 1.083485 2.118740 2.745018 3.002618 4.007313 19 C 3.149326 2.412868 1.457453 2.450176 2.684077 20 H 3.073544 2.808081 2.145072 2.802978 3.146625 21 H 3.396113 2.608749 2.094955 3.380214 3.647833 22 H 4.162110 3.335122 2.089258 2.673317 2.441836 23 H 2.086763 1.087908 2.139498 3.243533 4.038143 6 7 8 9 10 6 H 0.000000 7 H 1.777714 0.000000 8 C 4.429819 4.427229 0.000000 9 O 4.958959 5.294328 1.209397 0.000000 10 O 5.257713 4.935974 1.353431 2.257795 0.000000 11 C 6.542574 6.355098 2.375025 2.669530 1.446627 12 C 7.476651 7.034446 3.648949 4.151529 2.390387 13 H 8.447765 8.092447 4.490209 4.776528 3.343156 14 H 7.706388 7.038373 3.937977 4.580136 2.654979 15 H 7.243151 6.776992 3.937740 4.577895 2.655766 16 H 6.533355 6.612784 2.631710 2.616740 2.070862 17 H 7.042320 6.880577 2.633102 2.621160 2.070931 18 H 3.336102 2.574127 2.193800 3.311543 2.463511 19 C 3.378956 2.794120 4.476036 5.060317 5.304737 20 H 3.795145 2.700592 4.399251 5.188487 4.966872 21 H 4.176233 3.802622 4.486936 4.885824 5.400521 22 H 3.651905 3.098553 5.527676 6.087948 6.355394 23 H 3.238114 3.852425 2.634613 2.575573 3.946552 11 12 13 14 15 11 C 0.000000 12 C 1.513030 0.000000 13 H 2.143211 1.092344 0.000000 14 H 2.160590 1.091513 1.769780 0.000000 15 H 2.160531 1.091502 1.769777 1.771002 0.000000 16 H 1.091377 2.173418 2.512186 3.079726 2.522222 17 H 1.091392 2.173273 2.511363 2.522745 3.079588 18 H 3.909752 4.622967 5.675942 4.586943 4.579892 19 C 6.644486 7.564236 8.561987 7.377699 7.708694 20 H 6.338153 7.072648 8.102579 6.768165 7.188401 21 H 6.620433 7.630621 8.564165 7.418962 7.923712 22 H 7.714498 8.608746 9.621007 8.408817 8.704901 23 H 4.960099 6.281872 7.098416 6.492858 6.526294 16 17 18 19 20 16 H 0.000000 17 H 1.762485 0.000000 18 H 4.368051 4.376818 0.000000 19 C 7.090365 6.732196 3.216067 0.000000 20 H 6.910727 6.476124 2.809031 1.102652 0.000000 21 H 7.095118 6.530733 3.688790 1.091281 1.775855 22 H 8.137424 7.822848 4.155644 1.092354 1.780960 23 H 5.027689 4.985411 3.068650 3.067622 3.655858 21 22 23 21 H 0.000000 22 H 1.768071 0.000000 23 H 2.942675 3.915205 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2808499 0.4910181 0.4699221 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.9772160494 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.42D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.010004 -0.003109 0.000716 Rot= 1.000000 -0.000767 0.000245 -0.000495 Ang= -0.11 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 Symmetry not 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) = -479.899587884 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002276901 0.004090692 0.001826885 2 6 0.003043114 -0.007561337 -0.002339881 3 7 0.000683098 0.006571673 0.000179558 4 6 -0.001914976 -0.003704225 0.000031281 5 1 0.000016611 0.000079854 -0.000008023 6 1 0.000008173 0.000078609 0.000001223 7 1 -0.000031285 0.000081474 0.000029265 8 6 -0.000180880 0.000089522 -0.000036756 9 8 0.000024563 -0.000020678 0.000002136 10 8 0.000089875 0.000055695 -0.000014494 11 6 0.000025116 -0.000048585 0.000056421 12 6 -0.000005649 0.000003754 -0.000010927 13 1 0.000000385 0.000004711 0.000003969 14 1 0.000004869 0.000002633 -0.000003231 15 1 -0.000002811 -0.000000908 0.000004604 16 1 0.000001685 -0.000001855 -0.000006261 17 1 -0.000002500 0.000005497 -0.000018271 18 1 0.000023212 0.000061217 -0.000067347 19 6 0.000505633 0.000190386 0.000424933 20 1 0.000013214 0.000025660 0.000051453 21 1 -0.000001581 -0.000054903 -0.000027973 22 1 -0.000036640 0.000007934 -0.000005537 23 1 0.000013675 0.000043180 -0.000073024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561337 RMS 0.001517150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004825378 RMS 0.000727860 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.02D-04 DEPred=-7.43D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0010D+00 3.5414D-01 Trust test= 1.37D+00 RLast= 1.18D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00276 0.00385 0.00409 0.00547 Eigenvalues --- 0.00783 0.01885 0.02154 0.02544 0.02978 Eigenvalues --- 0.05310 0.05557 0.05673 0.05787 0.06781 Eigenvalues --- 0.07234 0.07292 0.07450 0.07728 0.10966 Eigenvalues --- 0.11957 0.12889 0.13610 0.14028 0.15043 Eigenvalues --- 0.15866 0.16009 0.16228 0.16349 0.17151 Eigenvalues --- 0.17440 0.18107 0.19165 0.20021 0.20829 Eigenvalues --- 0.21561 0.22638 0.23374 0.26927 0.28293 Eigenvalues --- 0.30451 0.32633 0.32937 0.33313 0.34243 Eigenvalues --- 0.34390 0.34519 0.34559 0.34612 0.34629 Eigenvalues --- 0.34683 0.34867 0.35132 0.35422 0.36008 Eigenvalues --- 0.36203 0.37744 0.38481 0.48254 0.51784 Eigenvalues --- 0.58804 0.894761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.66394688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89054 -0.85919 -0.03135 Iteration 1 RMS(Cart)= 0.02040679 RMS(Int)= 0.00026193 Iteration 2 RMS(Cart)= 0.00036144 RMS(Int)= 0.00015318 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015318 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000178 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52040 -0.00024 0.00239 -0.00174 0.00066 2.52105 R2 2.79385 0.00005 -0.00075 0.00043 -0.00032 2.79353 R3 2.04749 -0.00008 -0.00008 0.00002 -0.00007 2.04742 R4 2.69683 -0.00026 -0.01174 0.00357 -0.00817 2.68866 R5 2.05585 0.00007 0.00099 -0.00017 0.00083 2.05667 R6 2.75453 0.00023 -0.00350 0.00089 -0.00260 2.75192 R7 2.75419 0.00006 -0.00523 0.00051 -0.00472 2.74947 R8 2.06441 -0.00000 0.00015 -0.00006 0.00009 2.06450 R9 2.05980 0.00007 0.00013 0.00009 0.00022 2.06002 R10 2.08429 -0.00002 0.00000 0.00018 0.00018 2.08448 R11 2.28543 0.00000 0.00006 0.00005 0.00010 2.28553 R12 2.55761 -0.00011 0.00025 -0.00036 -0.00011 2.55751 R13 2.73373 -0.00004 0.00004 -0.00007 -0.00003 2.73370 R14 2.85921 -0.00000 0.00003 -0.00003 0.00001 2.85922 R15 2.06240 -0.00000 -0.00010 0.00002 -0.00008 2.06232 R16 2.06243 0.00001 0.00008 -0.00002 0.00007 2.06250 R17 2.06423 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R18 2.06266 -0.00000 -0.00002 -0.00002 -0.00003 2.06263 R19 2.06264 0.00000 0.00003 0.00001 0.00004 2.06268 R20 2.08371 -0.00003 0.00084 -0.00016 0.00068 2.08439 R21 2.06222 0.00003 0.00062 -0.00002 0.00059 2.06281 R22 2.06425 -0.00002 0.00017 -0.00009 0.00008 2.06433 A1 2.11036 -0.00006 -0.00124 0.00122 -0.00002 2.11034 A2 2.13122 0.00007 -0.00098 -0.00042 -0.00140 2.12983 A3 2.04153 -0.00001 0.00222 -0.00085 0.00138 2.04291 A4 2.18618 0.00019 0.00372 -0.00497 -0.00138 2.18480 A5 2.07115 0.00006 -0.00292 0.00183 -0.00121 2.06994 A6 2.02318 -0.00007 -0.00177 0.00323 0.00134 2.02452 A7 2.00874 0.00012 0.01106 -0.00000 0.01021 2.01895 A8 1.98158 0.00106 0.00760 0.00450 0.01120 1.99277 A9 1.99647 -0.00199 0.01513 -0.00176 0.01261 2.00907 A10 1.89878 -0.00000 0.00073 -0.00017 0.00056 1.89933 A11 1.91255 -0.00006 -0.00078 -0.00044 -0.00122 1.91133 A12 1.98870 0.00014 0.00106 0.00176 0.00282 1.99152 A13 1.88910 -0.00004 -0.00087 -0.00038 -0.00125 1.88785 A14 1.88175 -0.00000 -0.00005 -0.00047 -0.00052 1.88122 A15 1.89048 -0.00004 -0.00017 -0.00040 -0.00057 1.88991 A16 2.19993 -0.00002 -0.00003 -0.00040 -0.00043 2.19950 A17 1.92908 0.00000 0.00009 0.00017 0.00026 1.92934 A18 2.15415 0.00002 -0.00006 0.00023 0.00016 2.15431 A19 2.02449 0.00003 -0.00006 0.00029 0.00023 2.02472 A20 1.87997 0.00000 -0.00012 0.00012 0.00000 1.87997 A21 1.89459 -0.00000 -0.00017 0.00015 -0.00002 1.89457 A22 1.89467 0.00001 0.00010 0.00009 0.00019 1.89486 A23 1.95680 -0.00000 0.00011 -0.00019 -0.00008 1.95672 A24 1.95658 -0.00001 -0.00003 0.00003 -0.00000 1.95657 A25 1.87965 -0.00000 0.00010 -0.00018 -0.00008 1.87957 A26 1.91354 -0.00000 0.00006 -0.00001 0.00005 1.91358 A27 1.93855 -0.00001 0.00006 0.00006 0.00012 1.93867 A28 1.93848 0.00000 -0.00004 -0.00010 -0.00014 1.93833 A29 1.88964 0.00000 0.00005 0.00001 0.00006 1.88970 A30 1.88965 -0.00000 -0.00003 -0.00002 -0.00005 1.88960 A31 1.89262 0.00000 -0.00010 0.00007 -0.00004 1.89258 A32 1.97407 -0.00002 -0.00123 0.00100 -0.00023 1.97384 A33 1.91512 0.00008 0.00096 0.00006 0.00103 1.91615 A34 1.90605 -0.00003 0.00200 -0.00063 0.00137 1.90742 A35 1.88637 -0.00002 -0.00191 -0.00015 -0.00206 1.88431 A36 1.89297 -0.00002 0.00030 -0.00065 -0.00035 1.89261 A37 1.88725 0.00001 -0.00012 0.00034 0.00022 1.88747 D1 -3.11201 -0.00138 0.00340 0.00150 0.00489 -3.10712 D2 -0.05233 0.00129 -0.01532 0.00298 -0.01233 -0.06466 D3 0.04219 -0.00134 0.00331 0.00528 0.00858 0.05077 D4 3.10186 0.00133 -0.01541 0.00676 -0.00864 3.09323 D5 -0.02526 0.00004 -0.01484 0.00659 -0.00825 -0.03351 D6 3.10904 -0.00002 -0.01657 0.00636 -0.01021 3.09884 D7 3.10436 0.00000 -0.01478 0.00300 -0.01178 3.09257 D8 -0.04452 -0.00005 -0.01650 0.00276 -0.01374 -0.05827 D9 -1.04720 0.00483 0.00000 0.00000 -0.00000 -1.04720 D10 1.30082 0.00304 0.04184 0.00217 0.04404 1.34486 D11 2.17431 0.00222 0.01831 -0.00139 0.01691 2.19122 D12 -1.76086 0.00044 0.06015 0.00078 0.06095 -1.69991 D13 -2.92411 -0.00014 0.02366 0.00071 0.02448 -2.89963 D14 -0.86186 -0.00023 0.02258 -0.00010 0.02260 -0.83927 D15 1.25921 -0.00023 0.02251 0.00028 0.02290 1.28212 D16 1.01783 0.00026 -0.01488 -0.00433 -0.01932 0.99851 D17 3.08008 0.00017 -0.01596 -0.00514 -0.02121 3.05887 D18 -1.08203 0.00018 -0.01603 -0.00476 -0.02090 -1.10293 D19 -1.22202 0.00035 -0.01620 -0.00649 -0.02278 -1.24480 D20 0.88568 0.00037 -0.01879 -0.00596 -0.02483 0.86084 D21 2.95148 0.00041 -0.01718 -0.00589 -0.02315 2.92833 D22 1.13171 -0.00045 0.02336 -0.00355 0.01989 1.15160 D23 -3.04378 -0.00042 0.02078 -0.00302 0.01784 -3.02594 D24 -0.97797 -0.00038 0.02239 -0.00295 0.01952 -0.95845 D25 -3.13172 0.00005 0.00299 0.00013 0.00312 -3.12861 D26 0.00281 -0.00001 0.00132 -0.00010 0.00122 0.00402 D27 -3.14009 0.00001 0.00281 -0.00006 0.00275 -3.13734 D28 -1.01765 0.00000 0.00277 -0.00014 0.00264 -1.01501 D29 1.02088 0.00000 0.00285 -0.00022 0.00264 1.02352 D30 -3.14068 -0.00001 -0.00251 -0.00082 -0.00332 3.13918 D31 -1.05302 -0.00001 -0.00237 -0.00077 -0.00314 -1.05616 D32 1.05488 -0.00001 -0.00248 -0.00072 -0.00320 1.05167 D33 1.05924 -0.00000 -0.00229 -0.00096 -0.00325 1.05599 D34 -3.13629 -0.00000 -0.00215 -0.00092 -0.00307 -3.13936 D35 -1.02839 -0.00000 -0.00227 -0.00087 -0.00313 -1.03152 D36 -1.05745 0.00001 -0.00248 -0.00061 -0.00309 -1.06054 D37 1.03021 0.00001 -0.00233 -0.00057 -0.00290 1.02730 D38 3.13811 0.00001 -0.00245 -0.00052 -0.00297 3.13514 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.075295 0.001800 NO RMS Displacement 0.020336 0.001200 NO Predicted change in Energy=-3.408527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046703 0.175854 0.101840 2 6 0 1.168807 0.607777 0.679860 3 7 0 1.570480 0.312754 2.012498 4 6 0 0.657284 0.751506 3.058560 5 1 0 1.171924 0.698532 4.020779 6 1 0 0.372806 1.788925 2.881954 7 1 0 -0.263179 0.148492 3.135108 8 6 0 -0.257365 0.505213 -1.306831 9 8 0 0.418903 1.190259 -2.039051 10 8 0 -1.414827 -0.080683 -1.692353 11 6 0 -1.817664 0.151280 -3.062243 12 6 0 -3.124682 -0.576935 -3.287356 13 1 0 -3.459972 -0.420284 -4.315098 14 1 0 -3.009171 -1.650072 -3.124886 15 1 0 -3.900501 -0.207431 -2.614309 16 1 0 -1.914634 1.227049 -3.218213 17 1 0 -1.027352 -0.209719 -3.722771 18 1 0 -0.686056 -0.414307 0.639090 19 6 0 2.114020 -1.025317 2.188652 20 1 0 1.348455 -1.816147 2.117012 21 1 0 2.871266 -1.219816 1.426859 22 1 0 2.591700 -1.094604 3.168625 23 1 0 1.887802 1.157674 0.075580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334085 0.000000 3 N 2.447703 1.422780 0.000000 4 C 3.073496 2.437320 1.456255 0.000000 5 H 4.110644 3.342153 2.083474 1.092486 0.000000 6 H 3.230693 2.622584 2.090325 1.090117 1.767616 7 H 3.049179 2.879196 2.156279 1.103058 1.773831 8 C 1.478272 2.447739 3.794206 4.466977 5.519390 9 O 2.398117 2.879952 4.302464 5.122009 6.126204 10 O 2.328306 3.574428 4.774177 5.249510 6.319678 11 C 3.672586 4.809442 6.103981 6.629469 7.707549 12 C 4.702236 5.964595 7.136144 7.505909 8.573009 13 H 5.671111 6.887098 8.116728 8.526179 9.601722 14 H 4.804595 6.085185 7.156717 7.579279 8.605697 15 H 4.806745 6.100328 7.183980 7.339919 8.400872 16 H 3.996824 5.008601 6.351558 6.799910 7.887279 17 H 3.991229 4.987442 6.317834 7.053255 8.100883 18 H 1.083451 2.118215 2.739858 3.002918 4.015759 19 C 3.173546 2.415963 1.454957 2.456811 2.686241 20 H 3.118260 2.823665 2.142998 2.820828 3.158972 21 H 3.417854 2.607003 2.093750 3.383826 3.646401 22 H 4.182852 3.334168 2.088104 2.676230 2.440752 23 H 2.086697 1.088345 2.136875 3.252279 4.035826 6 7 8 9 10 6 H 0.000000 7 H 1.777522 0.000000 8 C 4.426166 4.456243 0.000000 9 O 4.957501 5.321883 1.209452 0.000000 10 O 5.255031 4.968218 1.353374 2.257889 0.000000 11 C 6.543204 6.389334 2.375136 2.669950 1.446611 12 C 7.475969 7.068415 3.648977 4.151896 2.390378 13 H 8.447979 8.127027 4.490313 4.777020 3.343163 14 H 7.703674 7.068439 3.939925 4.582380 2.656513 15 H 7.242617 6.812678 3.935709 4.576212 2.654175 16 H 6.539122 6.652464 2.630774 2.614799 2.070802 17 H 7.041123 6.909615 2.634535 2.624216 2.071083 18 H 3.317508 2.593390 2.194516 3.311799 2.465368 19 C 3.381191 2.815081 4.492704 5.065143 5.329849 20 H 3.812292 2.737460 4.437349 5.213004 5.015857 21 H 4.172784 3.822973 4.498568 4.882119 5.421965 22 H 3.649714 3.113960 5.541326 6.087819 6.380392 23 H 3.251065 3.873742 2.634104 2.574955 3.945437 11 12 13 14 15 11 C 0.000000 12 C 1.513033 0.000000 13 H 2.143247 1.092343 0.000000 14 H 2.160667 1.091496 1.769804 0.000000 15 H 2.160447 1.091522 1.769762 1.770981 0.000000 16 H 1.091333 2.173328 2.510963 3.079699 2.523113 17 H 1.091426 2.173299 2.512535 2.521842 3.079559 18 H 3.911559 4.624968 5.677907 4.592547 4.578216 19 C 6.664414 7.591556 8.586864 7.407502 7.740274 20 H 6.381203 7.124030 8.151162 6.818649 7.247407 21 H 6.634607 7.654314 8.584516 7.448694 7.950647 22 H 7.734238 8.638559 9.647982 8.443138 8.739455 23 H 4.958754 6.280383 7.096950 6.488972 6.527133 16 17 18 19 20 16 H 0.000000 17 H 1.762428 0.000000 18 H 4.368322 4.379974 0.000000 19 C 7.108966 6.743763 3.258052 0.000000 20 H 6.955100 6.506008 2.879000 1.103012 0.000000 21 H 7.104131 6.537447 3.731483 1.091594 1.775071 22 H 8.154068 7.834022 4.195836 1.092395 1.781060 23 H 5.031144 4.979494 3.068129 3.046588 3.647184 21 22 23 21 H 0.000000 22 H 1.768497 0.000000 23 H 2.906134 3.890393 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2924735 0.4894285 0.4687366 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.7656552676 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.49D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.007664 -0.003225 -0.000693 Rot= 1.000000 -0.000373 0.000269 0.000005 Ang= -0.05 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 Symmetry not 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) = -479.899633851 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002948071 0.005075070 0.001926617 2 6 0.003526944 -0.009535227 -0.003601505 3 7 0.001488630 0.008724124 0.001481682 4 6 -0.002307758 -0.004207387 -0.000093178 5 1 0.000029596 -0.000021210 0.000029789 6 1 -0.000041552 -0.000022285 0.000001752 7 1 -0.000010445 -0.000014936 0.000029401 8 6 -0.000107306 0.000072434 0.000198385 9 8 0.000033660 0.000002347 -0.000132944 10 8 -0.000008086 -0.000010718 -0.000099923 11 6 0.000033622 -0.000012673 0.000095404 12 6 -0.000009147 0.000002803 -0.000004107 13 1 0.000008614 -0.000007626 -0.000004622 14 1 0.000000383 -0.000008657 0.000007866 15 1 0.000005571 0.000005995 -0.000007686 16 1 -0.000003098 0.000024009 -0.000007296 17 1 -0.000005094 0.000004792 -0.000005363 18 1 0.000006314 -0.000013910 -0.000114865 19 6 0.000341664 -0.000205523 0.000261971 20 1 0.000033516 0.000096559 0.000024956 21 1 -0.000020171 0.000054188 0.000047558 22 1 0.000006306 -0.000030519 -0.000002315 23 1 -0.000054093 0.000028347 -0.000031578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535227 RMS 0.001935234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873261 RMS 0.000881692 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.60D-05 DEPred=-3.41D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0010D+00 3.4286D-01 Trust test= 1.35D+00 RLast= 1.14D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00215 0.00241 0.00282 0.00413 0.00543 Eigenvalues --- 0.00765 0.01863 0.02150 0.02366 0.02918 Eigenvalues --- 0.05311 0.05559 0.05673 0.05787 0.06778 Eigenvalues --- 0.07228 0.07305 0.07446 0.07732 0.10965 Eigenvalues --- 0.11991 0.12911 0.13610 0.14028 0.15164 Eigenvalues --- 0.15866 0.16010 0.16239 0.16378 0.17226 Eigenvalues --- 0.17447 0.18149 0.19192 0.20084 0.20785 Eigenvalues --- 0.21625 0.22593 0.23293 0.26940 0.28292 Eigenvalues --- 0.30454 0.32634 0.32939 0.33330 0.34243 Eigenvalues --- 0.34390 0.34519 0.34559 0.34609 0.34630 Eigenvalues --- 0.34683 0.34867 0.35132 0.35443 0.36013 Eigenvalues --- 0.36216 0.37790 0.38459 0.48397 0.53680 Eigenvalues --- 0.60623 0.895111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.94963665D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96889 0.64747 -0.63834 0.02198 Iteration 1 RMS(Cart)= 0.01220771 RMS(Int)= 0.00016236 Iteration 2 RMS(Cart)= 0.00011445 RMS(Int)= 0.00014423 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014423 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000204 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52105 0.00005 0.00149 -0.00085 0.00064 2.52170 R2 2.79353 -0.00001 -0.00049 0.00020 -0.00029 2.79323 R3 2.04742 -0.00005 -0.00006 0.00002 -0.00003 2.04739 R4 2.68866 0.00063 -0.00733 0.00355 -0.00378 2.68489 R5 2.05667 -0.00000 0.00064 -0.00022 0.00042 2.05709 R6 2.75192 0.00015 -0.00199 0.00025 -0.00174 2.75018 R7 2.74947 0.00025 -0.00310 0.00102 -0.00207 2.74740 R8 2.06450 0.00004 0.00009 0.00009 0.00018 2.06468 R9 2.06002 -0.00001 0.00009 -0.00005 0.00004 2.06006 R10 2.08448 0.00002 -0.00001 0.00015 0.00014 2.08462 R11 2.28553 0.00010 0.00002 0.00013 0.00015 2.28568 R12 2.55751 -0.00001 0.00018 -0.00014 0.00005 2.55755 R13 2.73370 -0.00008 -0.00001 -0.00016 -0.00017 2.73353 R14 2.85922 0.00000 0.00004 -0.00002 0.00002 2.85924 R15 2.06232 0.00002 -0.00006 0.00008 0.00002 2.06234 R16 2.06250 -0.00000 0.00006 -0.00005 0.00001 2.06251 R17 2.06423 0.00000 -0.00000 0.00001 0.00000 2.06423 R18 2.06263 0.00001 -0.00001 0.00002 0.00001 2.06264 R19 2.06268 -0.00001 0.00003 -0.00003 -0.00000 2.06268 R20 2.08439 -0.00009 0.00050 -0.00032 0.00018 2.08457 R21 2.06281 -0.00006 0.00036 -0.00019 0.00018 2.06299 R22 2.06433 0.00000 0.00010 -0.00007 0.00003 2.06436 A1 2.11034 0.00001 -0.00083 0.00083 -0.00000 2.11034 A2 2.12983 0.00009 -0.00049 0.00007 -0.00042 2.12940 A3 2.04291 -0.00010 0.00133 -0.00091 0.00041 2.04332 A4 2.18480 0.00039 0.00277 -0.00249 0.00024 2.18504 A5 2.06994 0.00004 -0.00195 0.00086 -0.00113 2.06882 A6 2.02452 -0.00017 -0.00139 0.00176 0.00032 2.02484 A7 2.01895 0.00045 0.00634 0.00072 0.00625 2.02520 A8 1.99277 0.00077 0.00475 0.00181 0.00572 1.99850 A9 2.00907 -0.00226 0.00876 -0.00117 0.00685 2.01593 A10 1.89933 -0.00004 0.00047 -0.00018 0.00028 1.89961 A11 1.91133 0.00004 -0.00044 0.00020 -0.00024 1.91109 A12 1.99152 0.00001 0.00052 0.00052 0.00104 1.99256 A13 1.88785 0.00002 -0.00057 0.00027 -0.00030 1.88755 A14 1.88122 -0.00001 0.00012 -0.00056 -0.00045 1.88078 A15 1.88991 -0.00003 -0.00014 -0.00026 -0.00040 1.88951 A16 2.19950 0.00008 0.00001 0.00007 0.00008 2.19958 A17 1.92934 0.00001 0.00003 0.00007 0.00010 1.92944 A18 2.15431 -0.00009 -0.00005 -0.00014 -0.00019 2.15412 A19 2.02472 -0.00004 -0.00003 0.00000 -0.00003 2.02469 A20 1.87997 0.00000 -0.00007 0.00008 0.00001 1.87997 A21 1.89457 0.00001 -0.00013 0.00025 0.00012 1.89468 A22 1.89486 -0.00000 0.00010 -0.00009 0.00001 1.89487 A23 1.95672 0.00000 0.00006 -0.00006 0.00000 1.95672 A24 1.95657 -0.00001 -0.00001 -0.00007 -0.00008 1.95650 A25 1.87957 -0.00000 0.00005 -0.00011 -0.00005 1.87952 A26 1.91358 -0.00000 0.00002 -0.00001 0.00001 1.91360 A27 1.93867 0.00000 0.00004 0.00000 0.00005 1.93872 A28 1.93833 -0.00000 -0.00001 -0.00006 -0.00007 1.93827 A29 1.88970 0.00000 0.00004 -0.00002 0.00002 1.88972 A30 1.88960 0.00000 -0.00002 0.00003 0.00001 1.88961 A31 1.89258 0.00000 -0.00007 0.00005 -0.00002 1.89257 A32 1.97384 -0.00005 -0.00089 0.00058 -0.00031 1.97353 A33 1.91615 -0.00004 0.00066 -0.00051 0.00015 1.91629 A34 1.90742 0.00006 0.00116 -0.00027 0.00089 1.90831 A35 1.88431 0.00006 -0.00106 0.00032 -0.00073 1.88358 A36 1.89261 -0.00001 0.00017 -0.00019 -0.00002 1.89259 A37 1.88747 -0.00001 -0.00002 0.00005 0.00002 1.88749 D1 -3.10712 -0.00169 0.00046 -0.00012 0.00034 -3.10679 D2 -0.06466 0.00157 -0.00807 0.00156 -0.00649 -0.07115 D3 0.05077 -0.00167 -0.00020 0.00160 0.00139 0.05215 D4 3.09323 0.00159 -0.00873 0.00328 -0.00544 3.08779 D5 -0.03351 0.00005 -0.00890 0.00552 -0.00337 -0.03688 D6 3.09884 -0.00001 -0.00985 0.00531 -0.00454 3.09430 D7 3.09257 0.00003 -0.00828 0.00390 -0.00438 3.08819 D8 -0.05827 -0.00003 -0.00923 0.00369 -0.00554 -0.06381 D9 -1.04720 0.00587 0.00000 0.00000 -0.00000 -1.04720 D10 1.34486 0.00366 0.02464 0.00112 0.02578 1.37063 D11 2.19122 0.00268 0.00835 -0.00160 0.00675 2.19797 D12 -1.69991 0.00047 0.03298 -0.00049 0.03252 -1.66739 D13 -2.89963 -0.00046 0.01400 0.00293 0.01702 -2.88260 D14 -0.83927 -0.00044 0.01333 0.00326 0.01669 -0.82258 D15 1.28212 -0.00043 0.01318 0.00343 0.01671 1.29883 D16 0.99851 0.00046 -0.00894 0.00051 -0.00852 0.98999 D17 3.05887 0.00048 -0.00961 0.00085 -0.00886 3.05001 D18 -1.10293 0.00049 -0.00976 0.00102 -0.00884 -1.11177 D19 -1.24480 0.00051 -0.01024 -0.00167 -0.01198 -1.25678 D20 0.86084 0.00052 -0.01172 -0.00122 -0.01302 0.84782 D21 2.92833 0.00051 -0.01068 -0.00162 -0.01238 2.91596 D22 1.15160 -0.00051 0.01305 0.00026 0.01339 1.16499 D23 -3.02594 -0.00050 0.01157 0.00070 0.01235 -3.01359 D24 -0.95845 -0.00051 0.01262 0.00030 0.01300 -0.94545 D25 -3.12861 0.00003 0.00167 -0.00021 0.00146 -3.12714 D26 0.00402 -0.00003 0.00075 -0.00042 0.00034 0.00436 D27 -3.13734 -0.00001 0.00194 -0.00187 0.00007 -3.13728 D28 -1.01501 -0.00000 0.00189 -0.00175 0.00014 -1.01488 D29 1.02352 -0.00000 0.00193 -0.00178 0.00015 1.02367 D30 3.13918 0.00001 -0.00170 0.00126 -0.00044 3.13874 D31 -1.05616 0.00001 -0.00162 0.00124 -0.00038 -1.05655 D32 1.05167 0.00001 -0.00168 0.00127 -0.00042 1.05126 D33 1.05599 0.00000 -0.00153 0.00094 -0.00059 1.05539 D34 -3.13936 -0.00000 -0.00144 0.00091 -0.00053 -3.13989 D35 -1.03152 -0.00000 -0.00151 0.00094 -0.00057 -1.03209 D36 -1.06054 0.00001 -0.00164 0.00116 -0.00047 -1.06101 D37 1.02730 0.00000 -0.00155 0.00114 -0.00041 1.02689 D38 3.13514 0.00001 -0.00162 0.00117 -0.00045 3.13470 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.044747 0.001800 NO RMS Displacement 0.012194 0.001200 NO Predicted change in Energy=-1.544102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037563 0.175236 0.102299 2 6 0 1.162559 0.599743 0.680978 3 7 0 1.560107 0.304813 2.012739 4 6 0 0.655405 0.748904 3.062638 5 1 0 1.179329 0.707876 4.020530 6 1 0 0.364471 1.783288 2.878764 7 1 0 -0.261814 0.142966 3.154547 8 6 0 -0.262066 0.503818 -1.307340 9 8 0 0.418833 1.184651 -2.039328 10 8 0 -1.420694 -0.078467 -1.694915 11 6 0 -1.818426 0.151687 -3.066506 12 6 0 -3.127690 -0.571826 -3.293786 13 1 0 -3.459472 -0.416020 -4.322796 14 1 0 -3.016953 -1.645071 -3.128695 15 1 0 -3.903887 -0.197773 -2.623696 16 1 0 -1.910551 1.227439 -3.225580 17 1 0 -1.027622 -0.214209 -3.723753 18 1 0 -0.700661 -0.407139 0.640528 19 6 0 2.125279 -1.022454 2.193433 20 1 0 1.372134 -1.825735 2.127382 21 1 0 2.882951 -1.208753 1.429883 22 1 0 2.607152 -1.080271 3.172116 23 1 0 1.888801 1.137296 0.073866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334425 0.000000 3 N 2.446367 1.420780 0.000000 4 C 3.078056 2.439622 1.455332 0.000000 5 H 4.115807 3.341344 2.082949 1.092582 0.000000 6 H 3.225129 2.620684 2.089362 1.090138 1.767522 7 H 3.067065 2.890679 2.156228 1.103131 1.773680 8 C 1.478116 2.447890 3.792472 4.471971 5.523174 9 O 2.398093 2.880158 4.300682 5.126002 6.125973 10 O 2.328273 3.574637 4.772711 5.256333 6.328092 11 C 3.672407 4.809435 6.102185 6.636483 7.715047 12 C 4.702162 5.964693 7.134644 7.514004 8.584128 13 H 5.671005 6.887140 8.115096 8.534277 9.612112 14 H 4.804467 6.084498 7.154430 7.586167 8.617224 15 H 4.806788 6.101292 7.183617 7.349675 8.414571 16 H 3.997131 5.009910 6.351118 6.808437 7.894518 17 H 3.990609 4.986087 6.314512 7.057993 8.105232 18 H 1.083433 2.118262 2.738779 3.006986 4.025174 19 C 3.188395 2.417824 1.453859 2.460439 2.688335 20 H 3.144189 2.831775 2.141894 2.831461 3.168654 21 H 3.431347 2.606006 2.092969 3.385303 3.645168 22 H 4.195576 3.333926 2.087801 2.677160 2.440482 23 H 2.086492 1.088566 2.135485 3.256512 4.032853 6 7 8 9 10 6 H 0.000000 7 H 1.777343 0.000000 8 C 4.421884 4.476455 0.000000 9 O 4.954690 5.340854 1.209530 0.000000 10 O 5.250855 4.990923 1.353399 2.257864 0.000000 11 C 6.540137 6.412848 2.375061 2.669726 1.446522 12 C 7.472759 7.092614 3.648942 4.151711 2.390320 13 H 8.445233 8.151572 4.490265 4.776780 3.343100 14 H 7.699171 7.089922 3.940109 4.582431 2.656693 15 H 7.240203 6.838778 3.935464 4.575859 2.653887 16 H 6.538173 6.678356 2.630736 2.614394 2.070818 17 H 7.037126 6.930010 2.634518 2.624181 2.071018 18 H 3.307896 2.610650 2.194630 3.311901 2.465921 19 C 3.382649 2.824917 4.503813 5.069471 5.346427 20 H 3.821650 2.756925 4.460353 5.228066 5.046066 21 H 4.170649 3.832905 4.507374 4.882180 5.437211 22 H 3.649060 3.118908 5.550430 6.089151 6.396494 23 H 3.257044 3.886442 2.633487 2.574614 3.944543 11 12 13 14 15 11 C 0.000000 12 C 1.513043 0.000000 13 H 2.143266 1.092344 0.000000 14 H 2.160711 1.091500 1.769821 0.000000 15 H 2.160404 1.091521 1.769767 1.770973 0.000000 16 H 1.091345 2.173346 2.510776 3.079744 2.523268 17 H 1.091432 2.173257 2.512663 2.521686 3.079495 18 H 3.912006 4.625627 5.678530 4.593988 4.578171 19 C 6.678201 7.609620 8.603397 7.426658 7.761164 20 H 6.408303 7.156100 8.181473 6.850041 7.284188 21 H 6.646146 7.671149 8.599306 7.468593 7.969614 22 H 7.747507 8.657645 9.665343 8.464619 8.761499 23 H 4.957509 6.279121 7.095594 6.485706 6.527976 16 17 18 19 20 16 H 0.000000 17 H 1.762409 0.000000 18 H 4.368349 4.380762 0.000000 19 C 7.121492 6.753305 3.282691 0.000000 20 H 6.982270 6.526226 2.918840 1.103109 0.000000 21 H 7.112386 6.545354 3.756054 1.091689 1.774751 22 H 8.164905 7.843128 4.219439 1.092412 1.781139 23 H 5.032847 4.975339 3.067849 3.035294 3.641899 21 22 23 21 H 0.000000 22 H 1.768601 0.000000 23 H 2.886358 3.877213 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3010721 0.4883138 0.4678733 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6041293021 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.54D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.004547 -0.002474 -0.000562 Rot= 1.000000 -0.000134 0.000147 0.000163 Ang= -0.03 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 Symmetry not 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) = -479.899652127 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003154780 0.005522068 0.002095356 2 6 0.003691801 -0.010406683 -0.004066805 3 7 0.001910802 0.009632160 0.001773257 4 6 -0.002632586 -0.004566388 -0.000097999 5 1 0.000020420 -0.000045343 0.000024594 6 1 -0.000034213 -0.000052813 0.000003354 7 1 -0.000017419 -0.000028881 0.000044036 8 6 -0.000037112 0.000044063 0.000216365 9 8 0.000032485 0.000007340 -0.000118681 10 8 -0.000050168 -0.000021149 -0.000092734 11 6 0.000036435 -0.000021654 0.000077140 12 6 -0.000011724 0.000008928 -0.000002578 13 1 0.000007840 -0.000009937 -0.000005572 14 1 0.000002417 -0.000005441 0.000009505 15 1 0.000000137 0.000005731 -0.000008582 16 1 -0.000005206 0.000019852 -0.000000818 17 1 -0.000005486 0.000008905 -0.000010975 18 1 -0.000018264 0.000010274 -0.000090087 19 6 0.000270359 -0.000224165 0.000191711 20 1 0.000041576 0.000105341 0.000023436 21 1 -0.000008105 0.000060100 0.000047502 22 1 0.000017171 -0.000041296 0.000010606 23 1 -0.000056382 -0.000001009 -0.000022031 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406683 RMS 0.002122890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006396767 RMS 0.000960448 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.83D-05 DEPred=-1.54D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 5.0010D+00 1.9251D-01 Trust test= 1.18D+00 RLast= 6.42D-02 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00241 0.00280 0.00413 0.00542 Eigenvalues --- 0.00749 0.01831 0.02085 0.02196 0.02950 Eigenvalues --- 0.05311 0.05563 0.05674 0.05787 0.06775 Eigenvalues --- 0.07244 0.07295 0.07451 0.07746 0.10966 Eigenvalues --- 0.12002 0.12911 0.13610 0.14044 0.15278 Eigenvalues --- 0.15868 0.16010 0.16234 0.16357 0.17280 Eigenvalues --- 0.17478 0.18207 0.19167 0.20070 0.20782 Eigenvalues --- 0.21688 0.22629 0.23773 0.26947 0.28292 Eigenvalues --- 0.30457 0.32645 0.32945 0.33319 0.34266 Eigenvalues --- 0.34393 0.34519 0.34559 0.34612 0.34631 Eigenvalues --- 0.34683 0.34867 0.35134 0.35456 0.36023 Eigenvalues --- 0.36249 0.37794 0.38451 0.48158 0.52413 Eigenvalues --- 0.60801 0.894961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.62498210D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.95582 -2.00000 -0.11292 0.23467 -0.07757 Iteration 1 RMS(Cart)= 0.04706475 RMS(Int)= 0.00115620 Iteration 2 RMS(Cart)= 0.00169777 RMS(Int)= 0.00040574 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00040574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040574 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000585 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000609 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52170 0.00003 0.00109 0.00117 0.00226 2.52395 R2 2.79323 -0.00005 -0.00046 -0.00110 -0.00156 2.79167 R3 2.04739 -0.00004 -0.00004 -0.00004 -0.00009 2.04730 R4 2.68489 0.00077 -0.00599 -0.00588 -0.01187 2.67302 R5 2.05709 -0.00003 0.00065 0.00058 0.00123 2.05832 R6 2.75018 0.00020 -0.00334 -0.00270 -0.00604 2.74414 R7 2.74740 0.00025 -0.00364 -0.00409 -0.00773 2.73966 R8 2.06468 0.00003 0.00035 0.00027 0.00062 2.06530 R9 2.06006 -0.00004 0.00004 -0.00031 -0.00027 2.05979 R10 2.08462 0.00003 0.00028 0.00049 0.00077 2.08538 R11 2.28568 0.00009 0.00030 0.00025 0.00055 2.28623 R12 2.55755 0.00004 0.00004 0.00067 0.00071 2.55826 R13 2.73353 -0.00006 -0.00026 -0.00049 -0.00075 2.73278 R14 2.85924 0.00000 0.00000 0.00013 0.00013 2.85937 R15 2.06234 0.00002 0.00005 0.00005 0.00010 2.06244 R16 2.06251 -0.00000 -0.00000 0.00006 0.00006 2.06257 R17 2.06423 0.00000 0.00001 -0.00000 0.00001 2.06424 R18 2.06264 0.00001 0.00002 0.00001 0.00003 2.06266 R19 2.06268 -0.00000 -0.00002 0.00003 0.00001 2.06269 R20 2.08457 -0.00011 0.00029 0.00001 0.00030 2.08488 R21 2.06299 -0.00005 0.00030 0.00042 0.00071 2.06371 R22 2.06436 0.00002 0.00006 0.00032 0.00038 2.06474 A1 2.11034 0.00001 0.00016 0.00010 0.00025 2.11058 A2 2.12940 0.00008 -0.00087 -0.00088 -0.00176 2.12764 A3 2.04332 -0.00009 0.00068 0.00072 0.00139 2.04471 A4 2.18504 0.00029 -0.00042 -0.00039 -0.00109 2.18396 A5 2.06882 0.00014 -0.00170 -0.00108 -0.00306 2.06575 A6 2.02484 -0.00013 0.00113 0.00013 0.00097 2.02581 A7 2.02520 0.00053 0.01172 0.01280 0.02231 2.04751 A8 1.99850 0.00071 0.00966 0.01050 0.01776 2.01626 A9 2.01593 -0.00237 0.01268 0.01488 0.02543 2.04136 A10 1.89961 -0.00004 0.00044 0.00002 0.00046 1.90007 A11 1.91109 0.00005 -0.00040 -0.00040 -0.00080 1.91029 A12 1.99256 0.00002 0.00196 0.00235 0.00432 1.99688 A13 1.88755 0.00003 -0.00037 0.00011 -0.00026 1.88729 A14 1.88078 -0.00003 -0.00109 -0.00158 -0.00268 1.87810 A15 1.88951 -0.00002 -0.00065 -0.00061 -0.00127 1.88825 A16 2.19958 0.00007 0.00015 0.00025 0.00039 2.19997 A17 1.92944 0.00001 0.00021 0.00006 0.00027 1.92970 A18 2.15412 -0.00008 -0.00037 -0.00033 -0.00071 2.15341 A19 2.02469 -0.00003 -0.00009 0.00005 -0.00004 2.02465 A20 1.87997 0.00000 0.00002 0.00005 0.00007 1.88004 A21 1.89468 0.00000 0.00029 -0.00005 0.00024 1.89493 A22 1.89487 0.00000 -0.00006 0.00052 0.00046 1.89533 A23 1.95672 -0.00000 0.00003 -0.00024 -0.00021 1.95650 A24 1.95650 -0.00001 -0.00018 -0.00008 -0.00026 1.95624 A25 1.87952 -0.00000 -0.00008 -0.00018 -0.00026 1.87926 A26 1.91360 -0.00000 0.00004 0.00004 0.00008 1.91368 A27 1.93872 -0.00001 0.00007 -0.00020 -0.00013 1.93859 A28 1.93827 0.00000 -0.00014 0.00018 0.00004 1.93830 A29 1.88972 0.00000 0.00002 0.00001 0.00003 1.88975 A30 1.88961 0.00000 0.00003 0.00003 0.00006 1.88967 A31 1.89257 0.00000 -0.00002 -0.00005 -0.00007 1.89250 A32 1.97353 -0.00005 -0.00029 -0.00106 -0.00135 1.97219 A33 1.91629 -0.00005 0.00003 0.00016 0.00019 1.91648 A34 1.90831 0.00007 0.00168 0.00228 0.00395 1.91226 A35 1.88358 0.00006 -0.00139 -0.00101 -0.00240 1.88117 A36 1.89259 -0.00001 0.00002 -0.00016 -0.00014 1.89245 A37 1.88749 -0.00002 -0.00007 -0.00023 -0.00030 1.88719 D1 -3.10679 -0.00178 0.00315 0.00285 0.00596 -3.10083 D2 -0.07115 0.00172 -0.01355 -0.01291 -0.02641 -0.09756 D3 0.05215 -0.00176 0.00598 0.00697 0.01290 0.06505 D4 3.08779 0.00174 -0.01072 -0.00879 -0.01946 3.06832 D5 -0.03688 0.00004 -0.00575 -0.00344 -0.00918 -0.04606 D6 3.09430 0.00000 -0.00797 -0.00567 -0.01364 3.08066 D7 3.08819 0.00002 -0.00845 -0.00738 -0.01584 3.07236 D8 -0.06381 -0.00002 -0.01068 -0.00961 -0.02029 -0.08410 D9 -1.04720 0.00640 -0.00000 0.00000 0.00000 -1.04720 D10 1.37063 0.00399 0.04670 0.05385 0.10061 1.47124 D11 2.19797 0.00296 0.01644 0.01548 0.03192 2.22988 D12 -1.66739 0.00055 0.06314 0.06932 0.13253 -1.53486 D13 -2.88260 -0.00059 0.03111 0.03389 0.06528 -2.81732 D14 -0.82258 -0.00055 0.03069 0.03381 0.06478 -0.75780 D15 1.29883 -0.00053 0.03090 0.03434 0.06553 1.36435 D16 0.98999 0.00055 -0.01463 -0.01867 -0.03359 0.95640 D17 3.05001 0.00059 -0.01505 -0.01876 -0.03409 3.01592 D18 -1.11177 0.00060 -0.01484 -0.01822 -0.03334 -1.14511 D19 -1.25678 0.00059 -0.02008 -0.02333 -0.04352 -1.30030 D20 0.84782 0.00060 -0.02203 -0.02521 -0.04736 0.80046 D21 2.91596 0.00059 -0.02109 -0.02403 -0.04524 2.87072 D22 1.16499 -0.00058 0.02594 0.02935 0.05541 1.22040 D23 -3.01359 -0.00057 0.02399 0.02746 0.05157 -2.96202 D24 -0.94545 -0.00058 0.02493 0.02865 0.05369 -0.89176 D25 -3.12714 0.00002 0.00276 0.00288 0.00564 -3.12150 D26 0.00436 -0.00002 0.00061 0.00073 0.00133 0.00569 D27 -3.13728 -0.00001 -0.00064 -0.00052 -0.00116 -3.13843 D28 -1.01488 -0.00000 -0.00043 -0.00080 -0.00123 -1.01611 D29 1.02367 -0.00000 -0.00040 -0.00076 -0.00116 1.02251 D30 3.13874 0.00001 -0.00014 0.00111 0.00097 3.13971 D31 -1.05655 0.00001 -0.00004 0.00102 0.00098 -1.05557 D32 1.05126 0.00001 -0.00011 0.00094 0.00082 1.05208 D33 1.05539 0.00000 -0.00053 0.00128 0.00075 1.05615 D34 -3.13989 0.00000 -0.00043 0.00119 0.00076 -3.13913 D35 -1.03209 0.00000 -0.00050 0.00111 0.00061 -1.03148 D36 -1.06101 0.00001 -0.00031 0.00174 0.00143 -1.05958 D37 1.02689 0.00001 -0.00022 0.00165 0.00143 1.02833 D38 3.13470 0.00001 -0.00029 0.00157 0.00128 3.13598 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.176617 0.001800 NO RMS Displacement 0.046891 0.001200 NO Predicted change in Energy=-3.634541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004452 0.175346 0.104528 2 6 0 1.139595 0.571891 0.685976 3 7 0 1.520275 0.274427 2.015415 4 6 0 0.645025 0.735930 3.078266 5 1 0 1.201952 0.738467 4.018626 6 1 0 0.327608 1.757512 2.869214 7 1 0 -0.257414 0.118321 3.226438 8 6 0 -0.276905 0.496982 -1.309605 9 8 0 0.424203 1.156004 -2.042956 10 8 0 -1.442486 -0.068150 -1.702985 11 6 0 -1.820074 0.151414 -3.081569 12 6 0 -3.139717 -0.551103 -3.315076 13 1 0 -3.456292 -0.403423 -4.350065 14 1 0 -3.050660 -1.623826 -3.134141 15 1 0 -3.916844 -0.153887 -2.659544 16 1 0 -1.890824 1.226523 -3.255583 17 1 0 -1.028840 -0.237083 -3.725241 18 1 0 -0.756109 -0.372545 0.647749 19 6 0 2.167793 -1.008387 2.207602 20 1 0 1.465596 -1.857755 2.155677 21 1 0 2.929034 -1.157496 1.438910 22 1 0 2.660862 -1.026952 3.182458 23 1 0 1.894516 1.057788 0.069215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335619 0.000000 3 N 2.441111 1.414499 0.000000 4 C 3.093170 2.448379 1.452136 0.000000 5 H 4.131739 3.337393 2.080749 1.092909 0.000000 6 H 3.201744 2.613724 2.085898 1.089994 1.767506 7 H 3.133392 2.934503 2.156647 1.103537 1.772538 8 C 1.477290 2.448352 3.786178 4.490040 5.534923 9 O 2.397826 2.880980 4.295221 5.143164 6.125521 10 O 2.328095 3.575462 4.766740 5.278694 6.354566 11 C 3.671606 4.809453 6.095269 6.660476 7.738866 12 C 4.701833 5.965069 7.128195 7.540262 8.619529 13 H 5.670549 6.887316 8.108331 8.561485 9.645628 14 H 4.802053 6.080519 7.142460 7.603982 8.650273 15 H 4.808852 6.106295 7.183380 7.384097 8.461461 16 H 3.998424 5.014766 6.350236 6.840238 7.919443 17 H 3.988098 4.981505 6.301965 7.073633 8.117611 18 H 1.083387 2.118281 2.733314 3.016506 4.053537 19 C 3.241016 2.422770 1.449768 2.473766 2.695210 20 H 3.236612 2.858230 2.137490 2.872579 3.206315 21 H 3.479974 2.599957 2.089823 3.389579 3.637640 22 H 4.239774 3.332112 2.087227 2.679964 2.438094 23 H 2.086215 1.089218 2.131057 3.274020 4.022369 6 7 8 9 10 6 H 0.000000 7 H 1.776741 0.000000 8 C 4.406462 4.551863 0.000000 9 O 4.949804 5.413677 1.209820 0.000000 10 O 5.231757 5.073301 1.353773 2.258021 0.000000 11 C 6.527168 6.498766 2.375005 2.669213 1.446124 12 C 7.456374 7.179639 3.649123 4.151389 2.390121 13 H 8.432410 8.240658 4.490393 4.776275 3.342881 14 H 7.673749 7.162002 3.939604 4.581792 2.656042 15 H 7.227447 6.936159 3.936385 4.576099 2.654205 16 H 6.535789 6.775894 2.631311 2.614343 2.070688 17 H 7.021767 7.003374 2.634304 2.623377 2.071029 18 H 3.262897 2.671944 2.194755 3.312022 2.467736 19 C 3.387360 2.861665 4.540201 5.078576 5.404706 20 H 3.856723 2.831990 4.537541 5.272169 5.152562 21 H 4.160584 3.869937 4.535380 4.873382 5.492573 22 H 3.646291 3.135270 5.579559 6.088751 6.451691 23 H 3.284023 3.934649 2.632626 2.575410 3.942590 11 12 13 14 15 11 C 0.000000 12 C 1.513114 0.000000 13 H 2.143393 1.092351 0.000000 14 H 2.160690 1.091514 1.769856 0.000000 15 H 2.160499 1.091526 1.769813 1.770943 0.000000 16 H 1.091397 2.173300 2.511037 3.079685 2.523004 17 H 1.091464 2.173165 2.512090 2.521946 3.079480 18 H 3.913358 4.627900 5.680677 4.597104 4.579983 19 C 6.724846 7.673249 8.660214 7.493013 7.838500 20 H 6.500857 7.269484 8.286420 6.959416 7.420255 21 H 6.685956 7.732906 8.651777 7.542347 8.041803 22 H 7.791365 8.723021 9.723542 8.536813 8.840670 23 H 4.954507 6.275785 7.091990 6.473586 6.533467 16 17 18 19 20 16 H 0.000000 17 H 1.762311 0.000000 18 H 4.368134 4.383580 0.000000 19 C 7.163350 6.783214 3.374410 0.000000 20 H 7.075314 6.590447 3.068496 1.103270 0.000000 21 H 7.138126 6.571178 3.849982 1.092066 1.773632 22 H 8.200266 7.871092 4.304496 1.092614 1.781340 23 H 5.040988 4.961915 3.066980 2.986044 3.610774 21 22 23 21 H 0.000000 22 H 1.768874 0.000000 23 H 2.802458 3.824357 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3309974 0.4846971 0.4648037 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.0588562196 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.72D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.016266 -0.009755 -0.001664 Rot= 0.999999 -0.000200 0.000603 0.000997 Ang= -0.14 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 Symmetry not 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) = -479.899737256 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004317998 0.007521763 0.002433830 2 6 0.004854432 -0.014310169 -0.004778095 3 7 0.002453814 0.013061931 0.001630369 4 6 -0.003684275 -0.006019128 0.000198063 5 1 0.000003354 -0.000021134 0.000073786 6 1 -0.000031538 -0.000048733 0.000009777 7 1 0.000095435 -0.000019342 -0.000046928 8 6 0.000063830 -0.000017581 0.000415736 9 8 0.000069149 0.000046453 -0.000154099 10 8 -0.000104872 -0.000054391 -0.000074616 11 6 0.000017135 0.000012216 0.000026399 12 6 0.000002543 0.000007705 0.000001000 13 1 0.000001153 -0.000006926 -0.000005648 14 1 -0.000000709 -0.000004649 0.000005767 15 1 0.000000791 0.000004680 -0.000004673 16 1 -0.000003601 0.000010688 -0.000004512 17 1 -0.000004946 0.000001555 -0.000000614 18 1 0.000000099 -0.000021987 -0.000074058 19 6 0.000497189 -0.000256502 0.000259797 20 1 0.000073882 0.000157717 0.000018768 21 1 0.000022272 0.000037445 0.000015811 22 1 0.000020804 -0.000047362 0.000024885 23 1 -0.000027942 -0.000034249 0.000029255 ------------------------------------------------------------------- Cartesian Forces: Max 0.014310169 RMS 0.002854272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008392325 RMS 0.001267359 Search for a local minimum. Step number 7 out of a maximum of 107 on scan point 26 out of 31 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 3 4 5 6 7 DE= -8.51D-05 DEPred=-3.63D-05 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0010D+00 7.5713D-01 Trust test= 2.34D+00 RLast= 2.52D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00105 0.00241 0.00278 0.00413 0.00547 Eigenvalues --- 0.00740 0.01767 0.02041 0.02189 0.02882 Eigenvalues --- 0.05312 0.05565 0.05674 0.05787 0.06769 Eigenvalues --- 0.07220 0.07238 0.07456 0.07802 0.10963 Eigenvalues --- 0.11972 0.12908 0.13611 0.14032 0.15480 Eigenvalues --- 0.15869 0.16010 0.16235 0.16365 0.17434 Eigenvalues --- 0.17486 0.18281 0.19548 0.20046 0.21064 Eigenvalues --- 0.22128 0.22646 0.23952 0.27132 0.28315 Eigenvalues --- 0.30466 0.32560 0.32877 0.33363 0.34270 Eigenvalues --- 0.34414 0.34518 0.34560 0.34604 0.34630 Eigenvalues --- 0.34682 0.34861 0.35133 0.35483 0.36011 Eigenvalues --- 0.36337 0.37495 0.38385 0.47089 0.50190 Eigenvalues --- 0.61890 0.895211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.27613890D-03 EMin=-1.04614246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12343579 RMS(Int)= 0.03654293 Iteration 2 RMS(Cart)= 0.09556238 RMS(Int)= 0.00604595 Iteration 3 RMS(Cart)= 0.00483990 RMS(Int)= 0.00511067 Iteration 4 RMS(Cart)= 0.00001283 RMS(Int)= 0.00511066 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00511066 Iteration 1 RMS(Cart)= 0.00020104 RMS(Int)= 0.00006853 Iteration 2 RMS(Cart)= 0.00011291 RMS(Int)= 0.00007651 Iteration 3 RMS(Cart)= 0.00006341 RMS(Int)= 0.00008670 Iteration 4 RMS(Cart)= 0.00003561 RMS(Int)= 0.00009365 Iteration 5 RMS(Cart)= 0.00002000 RMS(Int)= 0.00009786 Iteration 6 RMS(Cart)= 0.00001123 RMS(Int)= 0.00010030 Iteration 7 RMS(Cart)= 0.00000631 RMS(Int)= 0.00010169 Iteration 8 RMS(Cart)= 0.00000354 RMS(Int)= 0.00010249 Iteration 9 RMS(Cart)= 0.00000199 RMS(Int)= 0.00010293 Iteration 10 RMS(Cart)= 0.00000112 RMS(Int)= 0.00010318 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00010332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52395 0.00029 0.00000 0.01144 0.01144 2.53539 R2 2.79167 -0.00020 0.00000 -0.00913 -0.00913 2.78254 R3 2.04730 -0.00003 0.00000 -0.00034 -0.00034 2.04697 R4 2.67302 0.00047 0.00000 -0.05083 -0.05083 2.62218 R5 2.05832 -0.00005 0.00000 0.00514 0.00514 2.06346 R6 2.74414 0.00041 0.00000 -0.02014 -0.02014 2.72400 R7 2.73966 0.00041 0.00000 -0.02649 -0.02649 2.71317 R8 2.06530 0.00007 0.00000 0.00229 0.00229 2.06759 R9 2.05979 -0.00004 0.00000 -0.00113 -0.00113 2.05866 R10 2.08538 -0.00007 0.00000 0.00131 0.00131 2.08669 R11 2.28623 0.00016 0.00000 0.00263 0.00263 2.28886 R12 2.55826 0.00011 0.00000 0.00420 0.00420 2.56247 R13 2.73278 -0.00002 0.00000 -0.00269 -0.00269 2.73009 R14 2.85937 -0.00000 0.00000 0.00045 0.00045 2.85982 R15 2.06244 0.00001 0.00000 0.00029 0.00029 2.06273 R16 2.06257 -0.00000 0.00000 0.00020 0.00020 2.06277 R17 2.06424 0.00000 0.00000 0.00010 0.00010 2.06435 R18 2.06266 0.00001 0.00000 0.00010 0.00010 2.06277 R19 2.06269 -0.00000 0.00000 0.00003 0.00003 2.06271 R20 2.08488 -0.00017 0.00000 -0.00036 -0.00036 2.08452 R21 2.06371 -0.00000 0.00000 0.00309 0.00309 2.06680 R22 2.06474 0.00003 0.00000 0.00177 0.00177 2.06652 A1 2.11058 -0.00006 0.00000 -0.00077 -0.00084 2.10974 A2 2.12764 0.00009 0.00000 -0.00639 -0.00645 2.12119 A3 2.04471 -0.00003 0.00000 0.00672 0.00665 2.05136 A4 2.18396 0.00058 0.00000 0.00198 0.00047 2.18442 A5 2.06575 0.00031 0.00000 -0.01242 -0.01398 2.05177 A6 2.02581 -0.00036 0.00000 -0.00131 -0.00282 2.02299 A7 2.04751 0.00092 0.00000 0.08581 0.05722 2.10473 A8 2.01626 0.00075 0.00000 0.06400 0.03449 2.05075 A9 2.04136 -0.00287 0.00000 0.09404 0.06584 2.10719 A10 1.90007 0.00006 0.00000 0.00284 0.00283 1.90290 A11 1.91029 0.00006 0.00000 -0.00331 -0.00330 1.90698 A12 1.99688 -0.00014 0.00000 0.01213 0.01213 2.00900 A13 1.88729 0.00000 0.00000 -0.00017 -0.00017 1.88712 A14 1.87810 0.00000 0.00000 -0.00821 -0.00823 1.86987 A15 1.88825 0.00002 0.00000 -0.00389 -0.00389 1.88436 A16 2.19997 0.00006 0.00000 0.00202 0.00198 2.20195 A17 1.92970 0.00003 0.00000 0.00130 0.00127 1.93097 A18 2.15341 -0.00009 0.00000 -0.00352 -0.00355 2.14986 A19 2.02465 -0.00005 0.00000 -0.00063 -0.00063 2.02402 A20 1.88004 -0.00000 0.00000 0.00007 0.00007 1.88011 A21 1.89493 0.00001 0.00000 0.00133 0.00133 1.89626 A22 1.89533 -0.00000 0.00000 0.00158 0.00158 1.89690 A23 1.95650 -0.00000 0.00000 -0.00072 -0.00072 1.95579 A24 1.95624 -0.00000 0.00000 -0.00120 -0.00120 1.95504 A25 1.87926 0.00000 0.00000 -0.00089 -0.00089 1.87837 A26 1.91368 0.00000 0.00000 0.00050 0.00050 1.91418 A27 1.93859 -0.00000 0.00000 -0.00031 -0.00031 1.93827 A28 1.93830 -0.00000 0.00000 -0.00011 -0.00011 1.93820 A29 1.88975 -0.00000 0.00000 0.00009 0.00009 1.88984 A30 1.88967 0.00000 0.00000 0.00016 0.00016 1.88983 A31 1.89250 0.00000 0.00000 -0.00033 -0.00033 1.89217 A32 1.97219 -0.00007 0.00000 -0.00617 -0.00618 1.96600 A33 1.91648 -0.00003 0.00000 0.00005 0.00001 1.91649 A34 1.91226 0.00008 0.00000 0.01632 0.01629 1.92855 A35 1.88117 0.00005 0.00000 -0.00886 -0.00890 1.87228 A36 1.89245 -0.00001 0.00000 -0.00090 -0.00090 1.89155 A37 1.88719 -0.00002 0.00000 -0.00067 -0.00072 1.88647 D1 -3.10083 -0.00235 0.00000 0.01555 0.01562 -3.08521 D2 -0.09756 0.00229 0.00000 -0.09004 -0.09003 -0.18759 D3 0.06505 -0.00234 0.00000 0.03766 0.03765 0.10270 D4 3.06832 0.00230 0.00000 -0.06793 -0.06800 3.00033 D5 -0.04606 0.00003 0.00000 -0.02275 -0.02270 -0.06876 D6 3.08066 0.00002 0.00000 -0.03777 -0.03773 3.04293 D7 3.07236 0.00002 0.00000 -0.04402 -0.04405 3.02831 D8 -0.08410 0.00001 0.00000 -0.05904 -0.05908 -0.14319 D9 -1.04720 0.00839 0.00000 0.00000 0.00000 -1.04720 D10 1.47124 0.00549 0.00000 0.41016 0.40847 1.87971 D11 2.22988 0.00380 0.00000 0.10423 0.10490 2.33478 D12 -1.53486 0.00091 0.00000 0.51439 0.51337 -1.02149 D13 -2.81732 -0.00084 0.00000 0.25241 0.25499 -2.56233 D14 -0.75780 -0.00077 0.00000 0.25195 0.25452 -0.50328 D15 1.36435 -0.00079 0.00000 0.25283 0.25539 1.61975 D16 0.95640 0.00078 0.00000 -0.15292 -0.15549 0.80091 D17 3.01592 0.00085 0.00000 -0.15338 -0.15595 2.85997 D18 -1.14511 0.00083 0.00000 -0.15250 -0.15508 -1.30019 D19 -1.30030 0.00076 0.00000 -0.18202 -0.18214 -1.48244 D20 0.80046 0.00076 0.00000 -0.19738 -0.19748 0.60298 D21 2.87072 0.00076 0.00000 -0.18831 -0.18839 2.68233 D22 1.22040 -0.00074 0.00000 0.22367 0.22375 1.44415 D23 -2.96202 -0.00074 0.00000 0.20831 0.20840 -2.75362 D24 -0.89176 -0.00074 0.00000 0.21738 0.21750 -0.67426 D25 -3.12150 -0.00000 0.00000 0.01827 0.01825 -3.10326 D26 0.00569 -0.00001 0.00000 0.00378 0.00380 0.00949 D27 -3.13843 -0.00000 0.00000 0.00080 0.00080 -3.13763 D28 -1.01611 -0.00000 0.00000 0.00075 0.00075 -1.01535 D29 1.02251 0.00000 0.00000 0.00129 0.00129 1.02380 D30 3.13971 0.00001 0.00000 0.00222 0.00222 -3.14126 D31 -1.05557 0.00001 0.00000 0.00245 0.00245 -1.05312 D32 1.05208 0.00001 0.00000 0.00176 0.00176 1.05383 D33 1.05615 0.00000 0.00000 0.00095 0.00095 1.05710 D34 -3.13913 0.00000 0.00000 0.00119 0.00119 -3.13794 D35 -1.03148 0.00000 0.00000 0.00049 0.00049 -1.03099 D36 -1.05958 0.00000 0.00000 0.00349 0.00349 -1.05610 D37 1.02833 0.00000 0.00000 0.00372 0.00372 1.03205 D38 3.13598 0.00000 0.00000 0.00303 0.00303 3.13900 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.730952 0.001800 NO RMS Displacement 0.184609 0.001200 NO Predicted change in Energy=-9.947565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106475 0.147547 0.115193 2 6 0 1.060239 0.434629 0.712221 3 7 0 1.378762 0.135502 2.029224 4 6 0 0.594535 0.671360 3.113522 5 1 0 1.248437 0.850169 3.972327 6 1 0 0.165747 1.625584 2.809586 7 1 0 -0.229066 0.023131 3.461088 8 6 0 -0.319063 0.445689 -1.311006 9 8 0 0.458701 1.012654 -2.046310 10 8 0 -1.515242 -0.038611 -1.727348 11 6 0 -1.820619 0.147751 -3.127055 12 6 0 -3.186465 -0.451036 -3.384269 13 1 0 -3.449844 -0.327492 -4.437226 14 1 0 -3.197304 -1.517437 -3.151472 15 1 0 -3.950588 0.041533 -2.780157 16 1 0 -1.792355 1.215646 -3.351279 17 1 0 -1.043362 -0.335510 -3.721908 18 1 0 -0.938396 -0.270510 0.668795 19 6 0 2.323903 -0.920514 2.259259 20 1 0 1.852399 -1.917691 2.269455 21 1 0 3.075493 -0.924771 1.464729 22 1 0 2.838639 -0.772763 3.212714 23 1 0 1.896672 0.725139 0.073227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341671 0.000000 3 N 2.422723 1.387599 0.000000 4 C 3.123423 2.457472 1.441478 0.000000 5 H 4.148126 3.291866 2.074459 1.094124 0.000000 6 H 3.085199 2.572437 2.073817 1.089394 1.767895 7 H 3.350451 3.063969 2.155915 1.104229 1.768720 8 C 1.472456 2.448682 3.759782 4.523498 5.525782 9 O 2.395815 2.881918 4.269179 5.172891 6.072403 10 O 2.326851 3.578905 4.745251 5.328156 6.396417 11 C 3.667487 4.808501 6.068229 6.712074 7.766190 12 C 4.700093 5.966585 7.105719 7.601120 8.687980 13 H 5.668183 6.887560 8.083611 8.623717 9.704705 14 H 4.795466 6.071686 7.107194 7.643234 8.724603 15 H 4.813678 6.120426 7.179202 7.469289 8.560362 16 H 3.999932 5.025865 6.338179 6.912825 7.938211 17 H 3.979252 4.967872 6.258119 7.100676 8.115382 18 H 1.083207 2.119823 2.717504 3.035405 4.117218 19 C 3.412406 2.413833 1.435750 2.500908 2.688223 20 H 3.569767 2.930171 2.120765 2.999643 3.305388 21 H 3.618844 2.544697 2.078877 3.379542 3.574436 22 H 4.372105 3.297418 2.087303 2.670456 2.395759 23 H 2.085179 1.091938 2.107564 3.307846 3.954594 6 7 8 9 10 6 H 0.000000 7 H 1.774313 0.000000 8 C 4.313523 4.791611 0.000000 9 O 4.903186 5.637696 1.211214 0.000000 10 O 5.116546 5.345833 1.355998 2.259059 0.000000 11 C 6.432212 6.778805 2.375178 2.666715 1.444702 12 C 7.342583 7.471945 3.650278 4.149670 2.389240 13 H 8.330864 8.536961 4.491419 4.773803 3.342091 14 H 7.531462 7.410111 3.940235 4.581389 2.654127 15 H 7.120299 7.266582 3.938238 4.574215 2.654381 16 H 6.477536 7.090438 2.631756 2.609867 2.070533 17 H 6.925912 7.237896 2.635779 2.623237 2.071012 18 H 3.065500 2.895906 2.194567 3.312127 2.475486 19 C 3.382767 2.975316 4.647427 5.074845 5.604448 20 H 3.961229 3.085332 4.808379 5.399550 5.553952 21 H 4.096288 3.975434 4.594113 4.788383 5.661227 22 H 3.613715 3.178985 5.649757 6.042281 6.625668 23 H 3.360739 4.060687 2.627485 2.577375 3.932753 11 12 13 14 15 11 C 0.000000 12 C 1.513354 0.000000 13 H 2.144010 1.092405 0.000000 14 H 2.160720 1.091569 1.770002 0.000000 15 H 2.160645 1.091540 1.769972 1.770791 0.000000 16 H 1.091548 2.173123 2.511539 3.079537 2.522438 17 H 1.091568 2.172611 2.510557 2.522264 3.079127 18 H 3.919405 4.638290 5.690524 4.609983 4.589765 19 C 6.879727 7.901518 8.861757 7.753455 8.104967 20 H 6.846855 7.714002 8.696095 7.419310 7.937997 21 H 6.797551 7.934062 8.818721 7.810797 8.265508 22 H 7.921408 8.940111 9.912863 8.802842 9.092370 23 H 4.938971 6.259070 7.073715 6.432451 6.542138 16 17 18 19 20 16 H 0.000000 17 H 1.761943 0.000000 18 H 4.370229 4.392439 0.000000 19 C 7.279073 6.888764 3.687096 0.000000 20 H 7.395585 6.839967 3.614395 1.103078 0.000000 21 H 7.174348 6.649316 4.144016 1.093702 1.769020 22 H 8.275620 7.959278 4.581460 1.093553 1.781367 23 H 5.057347 4.916485 3.063270 2.769375 3.436557 21 22 23 21 H 0.000000 22 H 1.770496 0.000000 23 H 2.459289 3.603802 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4869872 0.4759416 0.4541403 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.1267471963 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.50D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.054729 -0.053154 -0.000366 Rot= 0.999977 0.000622 0.002365 0.006266 Ang= 0.77 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 Symmetry not 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) = -479.901855541 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007849142 0.014132809 0.001759050 2 6 0.007603642 -0.024381418 -0.009215447 3 7 -0.000535287 0.017364257 -0.001932852 4 6 -0.006301535 -0.006642839 0.005133711 5 1 0.000013617 0.000290366 0.000443795 6 1 -0.000395063 0.000074698 0.000098131 7 1 0.001312242 -0.000047819 -0.001273989 8 6 0.000454904 -0.000664841 0.002688304 9 8 0.000648380 0.000407017 -0.000864981 10 8 -0.000568340 -0.000069256 -0.000374065 11 6 0.000080267 0.000114585 0.000201596 12 6 0.000025115 0.000009230 -0.000018394 13 1 -0.000023548 -0.000001882 -0.000016020 14 1 -0.000005798 -0.000005251 0.000008445 15 1 -0.000020120 0.000004044 0.000017883 16 1 -0.000026014 -0.000002032 -0.000056090 17 1 0.000008285 -0.000014814 -0.000019938 18 1 0.000103516 -0.000322964 -0.000388021 19 6 0.005410912 -0.001632195 0.002557135 20 1 0.000348782 0.001164687 0.000221840 21 1 0.000014347 0.000006552 0.000064457 22 1 0.000001011 -0.000224843 0.000212936 23 1 -0.000300173 0.000441909 0.000752515 ------------------------------------------------------------------- Cartesian Forces: Max 0.024381418 RMS 0.004619015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012991347 RMS 0.002290251 Search for a local minimum. Step number 8 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.12D-03 DEPred=-9.95D-04 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-01 DXNew= 5.0010D+00 2.9900D+00 Trust test= 2.13D+00 RLast= 9.97D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00347 0.00241 0.00278 0.00415 0.00535 Eigenvalues --- 0.00729 0.01659 0.02017 0.02190 0.02872 Eigenvalues --- 0.05320 0.05562 0.05677 0.05784 0.06740 Eigenvalues --- 0.07175 0.07240 0.07446 0.07808 0.10949 Eigenvalues --- 0.11887 0.12865 0.13611 0.13959 0.15154 Eigenvalues --- 0.15869 0.16009 0.16113 0.16279 0.17397 Eigenvalues --- 0.17584 0.18352 0.19369 0.19870 0.21129 Eigenvalues --- 0.22308 0.22603 0.23310 0.27131 0.28313 Eigenvalues --- 0.30458 0.32384 0.32873 0.33197 0.34279 Eigenvalues --- 0.34374 0.34516 0.34559 0.34591 0.34630 Eigenvalues --- 0.34682 0.34868 0.35127 0.35502 0.35938 Eigenvalues --- 0.36305 0.37559 0.38069 0.47294 0.50587 Eigenvalues --- 0.62036 0.895301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.51202770D-03 EMin=-3.46787544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15228874 RMS(Int)= 0.03558741 Iteration 2 RMS(Cart)= 0.08941482 RMS(Int)= 0.00614184 Iteration 3 RMS(Cart)= 0.00435725 RMS(Int)= 0.00534520 Iteration 4 RMS(Cart)= 0.00001717 RMS(Int)= 0.00534518 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00534518 Iteration 1 RMS(Cart)= 0.00061885 RMS(Int)= 0.00022038 Iteration 2 RMS(Cart)= 0.00034694 RMS(Int)= 0.00024603 Iteration 3 RMS(Cart)= 0.00019452 RMS(Int)= 0.00027876 Iteration 4 RMS(Cart)= 0.00010908 RMS(Int)= 0.00030105 Iteration 5 RMS(Cart)= 0.00006117 RMS(Int)= 0.00031451 Iteration 6 RMS(Cart)= 0.00003430 RMS(Int)= 0.00032232 Iteration 7 RMS(Cart)= 0.00001923 RMS(Int)= 0.00032677 Iteration 8 RMS(Cart)= 0.00001079 RMS(Int)= 0.00032929 Iteration 9 RMS(Cart)= 0.00000605 RMS(Int)= 0.00033071 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00033150 Iteration 11 RMS(Cart)= 0.00000190 RMS(Int)= 0.00033195 Iteration 12 RMS(Cart)= 0.00000107 RMS(Int)= 0.00033220 Iteration 13 RMS(Cart)= 0.00000060 RMS(Int)= 0.00033235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 0.00202 0.00000 0.01810 0.01810 2.55349 R2 2.78254 -0.00164 0.00000 -0.02185 -0.02185 2.76068 R3 2.04697 -0.00015 0.00000 -0.00106 -0.00106 2.04590 R4 2.62218 0.00298 0.00000 -0.04752 -0.04752 2.57466 R5 2.06346 -0.00055 0.00000 0.00382 0.00382 2.06729 R6 2.72400 0.00388 0.00000 0.00807 0.00807 2.73207 R7 2.71317 0.00480 0.00000 0.00851 0.00851 2.72168 R8 2.06759 0.00040 0.00000 0.00150 0.00150 2.06909 R9 2.05866 0.00019 0.00000 0.00035 0.00035 2.05900 R10 2.08669 -0.00135 0.00000 -0.01003 -0.01003 2.07666 R11 2.28886 0.00113 0.00000 0.00575 0.00575 2.29461 R12 2.56247 0.00053 0.00000 0.00793 0.00793 2.57039 R13 2.73009 -0.00011 0.00000 -0.00464 -0.00464 2.72545 R14 2.85982 0.00002 0.00000 0.00074 0.00074 2.86057 R15 2.06273 0.00001 0.00000 0.00033 0.00033 2.06306 R16 2.06277 0.00002 0.00000 0.00030 0.00030 2.06306 R17 2.06435 0.00002 0.00000 0.00023 0.00023 2.06457 R18 2.06277 0.00001 0.00000 0.00002 0.00002 2.06278 R19 2.06271 0.00003 0.00000 0.00016 0.00016 2.06288 R20 2.08452 -0.00120 0.00000 -0.00939 -0.00939 2.07513 R21 2.06680 -0.00004 0.00000 0.00152 0.00152 2.06832 R22 2.06652 0.00016 0.00000 0.00216 0.00216 2.06868 A1 2.10974 -0.00085 0.00000 -0.00816 -0.00816 2.10159 A2 2.12119 0.00070 0.00000 -0.00060 -0.00060 2.12059 A3 2.05136 0.00016 0.00000 0.00894 0.00894 2.06030 A4 2.18442 0.00311 0.00000 0.02755 0.02728 2.21171 A5 2.05177 0.00066 0.00000 -0.00079 -0.00086 2.05091 A6 2.02299 -0.00206 0.00000 -0.01712 -0.01756 2.00543 A7 2.10473 0.00282 0.00000 0.04454 0.01375 2.11848 A8 2.05075 0.00220 0.00000 0.03747 0.00713 2.05788 A9 2.10719 -0.00530 0.00000 0.00416 -0.02434 2.08286 A10 1.90290 0.00084 0.00000 0.00797 0.00798 1.91088 A11 1.90698 0.00068 0.00000 0.00198 0.00192 1.90890 A12 2.00900 -0.00211 0.00000 -0.02042 -0.02044 1.98856 A13 1.88712 -0.00021 0.00000 0.00333 0.00329 1.89042 A14 1.86987 0.00048 0.00000 0.00840 0.00844 1.87831 A15 1.88436 0.00039 0.00000 -0.00003 -0.00011 1.88425 A16 2.20195 0.00014 0.00000 0.00353 0.00353 2.20549 A17 1.93097 0.00018 0.00000 0.00214 0.00214 1.93311 A18 2.14986 -0.00031 0.00000 -0.00566 -0.00566 2.14420 A19 2.02402 -0.00009 0.00000 -0.00053 -0.00053 2.02350 A20 1.88011 -0.00005 0.00000 -0.00027 -0.00027 1.87984 A21 1.89626 0.00006 0.00000 0.00286 0.00286 1.89912 A22 1.89690 0.00001 0.00000 0.00265 0.00265 1.89956 A23 1.95579 -0.00004 0.00000 -0.00196 -0.00196 1.95382 A24 1.95504 0.00001 0.00000 -0.00148 -0.00149 1.95355 A25 1.87837 0.00000 0.00000 -0.00148 -0.00149 1.87688 A26 1.91418 0.00003 0.00000 0.00107 0.00107 1.91526 A27 1.93827 -0.00000 0.00000 0.00016 0.00016 1.93843 A28 1.93820 -0.00000 0.00000 -0.00086 -0.00086 1.93734 A29 1.88984 -0.00001 0.00000 0.00022 0.00022 1.89006 A30 1.88983 -0.00001 0.00000 -0.00002 -0.00002 1.88981 A31 1.89217 -0.00001 0.00000 -0.00057 -0.00057 1.89160 A32 1.96600 -0.00030 0.00000 -0.01062 -0.01062 1.95538 A33 1.91649 0.00013 0.00000 0.00090 0.00085 1.91733 A34 1.92855 0.00021 0.00000 0.01332 0.01330 1.94186 A35 1.87228 0.00016 0.00000 -0.00186 -0.00188 1.87039 A36 1.89155 -0.00017 0.00000 -0.00660 -0.00657 1.88498 A37 1.88647 -0.00003 0.00000 0.00493 0.00486 1.89133 D1 -3.08521 -0.00424 0.00000 -0.04866 -0.04959 -3.13481 D2 -0.18759 0.00405 0.00000 -0.00310 -0.00218 -0.18977 D3 0.10270 -0.00429 0.00000 -0.05383 -0.05476 0.04795 D4 3.00033 0.00400 0.00000 -0.00828 -0.00734 2.99298 D5 -0.06876 0.00007 0.00000 0.01679 0.01678 -0.05198 D6 3.04293 0.00024 0.00000 0.01723 0.01723 3.06015 D7 3.02831 0.00014 0.00000 0.02153 0.02154 3.04985 D8 -0.14319 0.00030 0.00000 0.02198 0.02199 -0.12120 D9 -1.04720 0.01299 0.00000 0.00000 -0.00000 -1.04720 D10 1.87971 0.01089 0.00000 0.44502 0.44976 2.32947 D11 2.33478 0.00449 0.00000 -0.04680 -0.04824 2.28654 D12 -1.02149 0.00239 0.00000 0.39822 0.40152 -0.61997 D13 -2.56233 -0.00075 0.00000 0.27840 0.27649 -2.28584 D14 -0.50328 -0.00013 0.00000 0.28817 0.28627 -0.21700 D15 1.61975 -0.00057 0.00000 0.27536 0.27352 1.89327 D16 0.80091 0.00045 0.00000 -0.18538 -0.18353 0.61738 D17 2.85997 0.00108 0.00000 -0.17562 -0.17375 2.68622 D18 -1.30019 0.00063 0.00000 -0.18842 -0.18650 -1.48669 D19 -1.48244 0.00041 0.00000 -0.23474 -0.23187 -1.71431 D20 0.60298 0.00050 0.00000 -0.24337 -0.24050 0.36248 D21 2.68233 0.00068 0.00000 -0.22844 -0.22552 2.45682 D22 1.44415 -0.00065 0.00000 0.21617 0.21326 1.65742 D23 -2.75362 -0.00056 0.00000 0.20754 0.20464 -2.54898 D24 -0.67426 -0.00037 0.00000 0.22247 0.21962 -0.45464 D25 -3.10326 -0.00017 0.00000 -0.00351 -0.00351 -3.10677 D26 0.00949 -0.00000 0.00000 -0.00290 -0.00290 0.00659 D27 -3.13763 0.00002 0.00000 0.00282 0.00282 -3.13482 D28 -1.01535 -0.00002 0.00000 0.00195 0.00195 -1.01340 D29 1.02380 0.00003 0.00000 0.00322 0.00322 1.02702 D30 -3.14126 0.00001 0.00000 -0.00451 -0.00451 3.13741 D31 -1.05312 0.00002 0.00000 -0.00345 -0.00345 -1.05656 D32 1.05383 0.00000 0.00000 -0.00464 -0.00464 1.04919 D33 1.05710 -0.00002 0.00000 -0.00669 -0.00668 1.05042 D34 -3.13794 -0.00001 0.00000 -0.00562 -0.00562 3.13963 D35 -1.03099 -0.00002 0.00000 -0.00682 -0.00681 -1.03780 D36 -1.05610 0.00000 0.00000 -0.00230 -0.00230 -1.05840 D37 1.03205 0.00001 0.00000 -0.00124 -0.00124 1.03081 D38 3.13900 -0.00000 0.00000 -0.00243 -0.00243 3.13657 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.854500 0.001800 NO RMS Displacement 0.223185 0.001200 NO Predicted change in Energy=-6.189265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198051 -0.003854 0.110881 2 6 0 0.985288 0.187794 0.734466 3 7 0 1.266366 -0.063774 2.043659 4 6 0 0.547011 0.598258 3.108755 5 1 0 1.260085 1.005342 3.833084 6 1 0 -0.030678 1.424539 2.695578 7 1 0 -0.144092 -0.058420 3.655360 8 6 0 -0.344558 0.306806 -1.309058 9 8 0 0.503413 0.789796 -2.031610 10 8 0 -1.577237 -0.053953 -1.756810 11 6 0 -1.826857 0.162868 -3.160644 12 6 0 -3.241690 -0.289690 -3.451962 13 1 0 -3.467927 -0.135593 -4.509640 14 1 0 -3.368997 -1.349858 -3.225296 15 1 0 -3.963377 0.277684 -2.861282 16 1 0 -1.682937 1.221686 -3.384364 17 1 0 -1.091638 -0.398724 -3.740242 18 1 0 -1.070696 -0.352842 0.648298 19 6 0 2.482578 -0.772728 2.347850 20 1 0 2.304581 -1.843362 2.514900 21 1 0 3.181567 -0.688371 1.509852 22 1 0 2.965732 -0.366522 3.242232 23 1 0 1.856862 0.402917 0.109300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351250 0.000000 3 N 2.425641 1.362453 0.000000 4 C 3.147206 2.449045 1.445748 0.000000 5 H 4.123036 3.216416 2.084488 1.094917 0.000000 6 H 2.957867 2.531341 2.079037 1.089578 1.770795 7 H 3.545309 3.141297 2.141728 1.098920 1.770561 8 C 1.460891 2.441033 3.738064 4.516295 5.431801 9 O 2.390022 2.871548 4.233025 5.144118 5.917234 10 O 2.322269 3.582098 4.746550 5.348975 6.357626 11 C 3.658372 4.804233 6.058396 6.717900 7.690982 12 C 4.694603 5.968376 7.111643 7.627957 8.661119 13 H 5.662037 6.887405 8.084826 8.642813 9.656960 14 H 4.795489 6.083082 7.134598 7.697434 8.763339 15 H 4.805278 6.117742 7.178109 7.489173 8.522240 16 H 3.990435 5.015288 6.309852 6.893615 7.797419 17 H 3.973106 4.967960 6.255069 7.112518 8.053401 18 H 1.082645 2.127624 2.737234 3.094417 4.173735 19 C 3.575048 2.401560 1.440251 2.490984 2.619531 20 H 3.927628 3.006007 2.113503 3.066468 3.308126 21 H 3.721223 2.488480 2.084003 3.339580 3.458058 22 H 4.466140 3.243196 2.101447 2.607456 2.267233 23 H 2.094787 1.093961 2.075628 3.278811 3.819114 6 7 8 9 10 6 H 0.000000 7 H 1.770088 0.000000 8 C 4.169528 4.981870 0.000000 9 O 4.799424 5.786222 1.214255 0.000000 10 O 4.939791 5.598706 1.360193 2.261975 0.000000 11 C 6.254072 7.024142 2.376194 2.664191 1.442245 12 C 7.144329 7.756458 3.652564 4.148312 2.387367 13 H 8.134118 8.815955 4.493871 4.771637 3.340577 14 H 7.341554 7.707870 3.945090 4.582420 2.654473 15 H 6.903629 7.560855 3.937778 4.571961 2.650190 16 H 6.303714 7.318773 2.633468 2.607029 2.070594 17 H 6.772718 7.463818 2.639423 2.622249 2.070912 18 H 2.903804 3.160332 2.189443 3.311398 2.475977 19 C 3.356390 3.019804 4.746691 5.053539 5.817815 20 H 4.020604 3.237695 5.124823 5.554141 6.043012 21 H 4.023538 4.007500 4.622791 4.679684 5.806874 22 H 3.533440 3.152238 5.667948 5.934096 6.762151 23 H 3.360857 4.097706 2.620539 2.562225 3.934988 11 12 13 14 15 11 C 0.000000 12 C 1.513746 0.000000 13 H 2.145223 1.092525 0.000000 14 H 2.161184 1.091577 1.770245 0.000000 15 H 2.160444 1.091627 1.770129 1.770505 0.000000 16 H 1.091723 2.172219 2.508912 3.079113 2.522927 17 H 1.091726 2.172031 2.511565 2.521148 3.078471 18 H 3.917369 4.639972 5.691946 4.613130 4.591549 19 C 7.056209 8.163235 9.101628 8.101480 8.353967 20 H 7.301064 8.293278 9.251080 8.085968 8.525811 21 H 6.900902 8.126302 8.986413 8.109815 8.431507 22 H 8.015359 9.129635 10.076548 9.106298 9.256373 23 H 4.931525 6.257598 7.069510 6.442154 6.535688 16 17 18 19 20 16 H 0.000000 17 H 1.761253 0.000000 18 H 4.372224 4.388830 0.000000 19 C 7.361215 7.069637 3.961129 0.000000 20 H 7.752169 7.262787 4.135014 1.098110 0.000000 21 H 7.159963 6.775520 4.351620 1.094506 1.764435 22 H 8.248897 8.075781 4.798065 1.094696 1.774033 23 H 5.040461 4.914799 3.071203 2.604759 3.321616 21 22 23 21 H 0.000000 22 H 1.775194 0.000000 23 H 2.215243 3.411289 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7573930 0.4697009 0.4421229 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5847354574 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.64D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.045123 -0.105967 0.002811 Rot= 0.999913 0.003752 0.002080 0.012451 Ang= 1.51 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 Symmetry not 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) = -479.906989115 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001851172 0.013439662 0.007323549 2 6 0.003538736 -0.018142679 -0.019247160 3 7 0.001190185 0.009234938 0.006667175 4 6 -0.007500910 -0.004358730 0.005015723 5 1 -0.000010599 0.000190415 0.000097009 6 1 -0.000550613 -0.000165436 -0.000017182 7 1 0.001027710 -0.000213218 -0.000353002 8 6 0.000670218 -0.000597716 -0.000723329 9 8 -0.000454868 -0.000144366 -0.000193746 10 8 0.000278484 0.000303893 0.000000847 11 6 -0.000045301 0.000146364 -0.000197912 12 6 -0.000028923 0.000060318 -0.000029719 13 1 0.000008007 -0.000023673 0.000008472 14 1 -0.000001765 -0.000035635 0.000024677 15 1 -0.000043782 0.000002000 -0.000004701 16 1 0.000015008 0.000040025 0.000028967 17 1 0.000037432 -0.000043074 0.000026749 18 1 -0.000076376 0.000016914 -0.000325483 19 6 0.006984547 0.000212103 0.002237750 20 1 -0.000330539 0.000650956 0.000212464 21 1 -0.000149273 -0.000014569 0.000571317 22 1 -0.000442432 0.000291810 -0.000411427 23 1 -0.002263773 -0.000850303 -0.000711038 ------------------------------------------------------------------- Cartesian Forces: Max 0.019247160 RMS 0.004250346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012440625 RMS 0.002462223 Search for a local minimum. Step number 9 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.13D-03 DEPred=-6.19D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0285D+00 3.0144D+00 Trust test= 8.29D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00241 0.00277 0.00421 0.00526 Eigenvalues --- 0.00733 0.01848 0.02130 0.02323 0.02929 Eigenvalues --- 0.05336 0.05557 0.05681 0.05777 0.06750 Eigenvalues --- 0.07212 0.07265 0.07434 0.07752 0.10926 Eigenvalues --- 0.11679 0.12933 0.13611 0.13892 0.14157 Eigenvalues --- 0.15844 0.15914 0.16013 0.16275 0.17181 Eigenvalues --- 0.17841 0.18151 0.19569 0.20127 0.21085 Eigenvalues --- 0.21792 0.22798 0.26510 0.28276 0.29591 Eigenvalues --- 0.30480 0.32580 0.32982 0.33394 0.34296 Eigenvalues --- 0.34515 0.34553 0.34578 0.34630 0.34677 Eigenvalues --- 0.34760 0.35046 0.35164 0.35539 0.36243 Eigenvalues --- 0.36569 0.37842 0.38792 0.48332 0.62123 Eigenvalues --- 0.66407 0.898441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25952434D-03 EMin= 4.74799520D-04 Quartic linear search produced a step of 0.61547. Iteration 1 RMS(Cart)= 0.13697550 RMS(Int)= 0.03339717 Iteration 2 RMS(Cart)= 0.08103183 RMS(Int)= 0.00831364 Iteration 3 RMS(Cart)= 0.00382324 RMS(Int)= 0.00788892 Iteration 4 RMS(Cart)= 0.00001062 RMS(Int)= 0.00788892 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00788892 Iteration 1 RMS(Cart)= 0.00035923 RMS(Int)= 0.00012430 Iteration 2 RMS(Cart)= 0.00019444 RMS(Int)= 0.00013887 Iteration 3 RMS(Cart)= 0.00010525 RMS(Int)= 0.00015673 Iteration 4 RMS(Cart)= 0.00005698 RMS(Int)= 0.00016840 Iteration 5 RMS(Cart)= 0.00003084 RMS(Int)= 0.00017518 Iteration 6 RMS(Cart)= 0.00001670 RMS(Int)= 0.00017896 Iteration 7 RMS(Cart)= 0.00000904 RMS(Int)= 0.00018105 Iteration 8 RMS(Cart)= 0.00000489 RMS(Int)= 0.00018218 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00018280 Iteration 10 RMS(Cart)= 0.00000143 RMS(Int)= 0.00018314 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00018332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55349 -0.00330 0.01114 -0.00449 0.00665 2.56014 R2 2.76068 0.00092 -0.01345 -0.00031 -0.01377 2.74692 R3 2.04590 -0.00011 -0.00065 -0.00060 -0.00125 2.04465 R4 2.57466 0.01244 -0.02925 0.01496 -0.01429 2.56038 R5 2.06729 -0.00156 0.00235 -0.00441 -0.00206 2.06523 R6 2.73207 0.00491 0.00497 0.01385 0.01882 2.75089 R7 2.72168 0.00511 0.00523 0.01345 0.01868 2.74036 R8 2.06909 0.00013 0.00092 0.00003 0.00095 2.07004 R9 2.05900 0.00017 0.00021 0.00067 0.00088 2.05989 R10 2.07666 -0.00069 -0.00617 -0.00514 -0.01132 2.06534 R11 2.29461 -0.00026 0.00354 0.00110 0.00464 2.29925 R12 2.57039 -0.00027 0.00488 -0.00101 0.00387 2.57426 R13 2.72545 0.00017 -0.00286 0.00012 -0.00274 2.72271 R14 2.86057 0.00006 0.00046 0.00029 0.00075 2.86131 R15 2.06306 0.00003 0.00020 -0.00023 -0.00003 2.06303 R16 2.06306 0.00003 0.00018 0.00024 0.00043 2.06349 R17 2.06457 -0.00001 0.00014 -0.00004 0.00010 2.06467 R18 2.06278 0.00004 0.00001 -0.00007 -0.00006 2.06273 R19 2.06288 0.00003 0.00010 0.00023 0.00034 2.06321 R20 2.07513 -0.00055 -0.00578 -0.00339 -0.00917 2.06596 R21 2.06832 -0.00053 0.00093 -0.00160 -0.00066 2.06765 R22 2.06868 -0.00042 0.00133 -0.00087 0.00046 2.06914 A1 2.10159 -0.00084 -0.00502 -0.00389 -0.00895 2.09264 A2 2.12059 0.00073 -0.00037 0.00292 0.00252 2.12311 A3 2.06030 0.00012 0.00550 0.00138 0.00685 2.06715 A4 2.21171 -0.00199 0.01679 -0.01462 0.00185 2.21355 A5 2.05091 0.00036 -0.00053 0.00284 0.00207 2.05297 A6 2.00543 0.00265 -0.01081 0.01198 0.00077 2.00620 A7 2.11848 0.00160 0.00846 -0.00138 -0.03921 2.07927 A8 2.05788 0.00130 0.00439 -0.00116 -0.04207 2.01581 A9 2.08286 -0.00264 -0.01498 -0.02354 -0.07736 2.00550 A10 1.91088 0.00034 0.00491 0.00385 0.00877 1.91965 A11 1.90890 0.00045 0.00118 -0.00072 0.00036 1.90926 A12 1.98856 -0.00115 -0.01258 -0.01101 -0.02363 1.96493 A13 1.89042 0.00004 0.00203 0.00236 0.00433 1.89475 A14 1.87831 0.00010 0.00519 0.00380 0.00906 1.88737 A15 1.88425 0.00026 -0.00006 0.00231 0.00210 1.88635 A16 2.20549 0.00035 0.00217 -0.00077 0.00140 2.20688 A17 1.93311 0.00032 0.00132 0.00231 0.00362 1.93673 A18 2.14420 -0.00066 -0.00348 -0.00139 -0.00488 2.13932 A19 2.02350 -0.00013 -0.00032 0.00096 0.00063 2.02413 A20 1.87984 0.00004 -0.00017 -0.00005 -0.00022 1.87962 A21 1.89912 -0.00002 0.00176 -0.00094 0.00082 1.89994 A22 1.89956 -0.00006 0.00163 0.00053 0.00216 1.90172 A23 1.95382 0.00001 -0.00121 -0.00021 -0.00142 1.95240 A24 1.95355 0.00001 -0.00091 0.00075 -0.00017 1.95338 A25 1.87688 0.00001 -0.00092 -0.00010 -0.00102 1.87586 A26 1.91526 -0.00000 0.00066 0.00013 0.00079 1.91605 A27 1.93843 -0.00002 0.00010 0.00008 0.00018 1.93861 A28 1.93734 0.00005 -0.00053 0.00027 -0.00026 1.93708 A29 1.89006 0.00000 0.00013 -0.00004 0.00009 1.89015 A30 1.88981 -0.00001 -0.00001 -0.00027 -0.00028 1.88953 A31 1.89160 -0.00002 -0.00035 -0.00019 -0.00054 1.89106 A32 1.95538 -0.00043 -0.00654 -0.00706 -0.01361 1.94177 A33 1.91733 0.00056 0.00052 0.00639 0.00687 1.92421 A34 1.94186 -0.00078 0.00819 -0.00816 -0.00003 1.94183 A35 1.87039 0.00028 -0.00116 0.00435 0.00320 1.87359 A36 1.88498 0.00039 -0.00404 0.00147 -0.00261 1.88237 A37 1.89133 0.00002 0.00299 0.00371 0.00663 1.89796 D1 -3.13481 -0.00294 -0.03052 0.00912 -0.02195 3.12643 D2 -0.18977 0.00388 -0.00134 0.01191 0.01109 -0.17868 D3 0.04795 -0.00314 -0.03370 -0.00286 -0.03708 0.01087 D4 2.99298 0.00368 -0.00452 -0.00006 -0.00404 2.98894 D5 -0.05198 -0.00005 0.01033 0.01464 0.02496 -0.02703 D6 3.06015 0.00026 0.01060 0.01984 0.03044 3.09059 D7 3.04985 0.00015 0.01326 0.02626 0.03952 3.08937 D8 -0.12120 0.00046 0.01353 0.03146 0.04500 -0.07620 D9 -1.04720 0.01145 -0.00000 0.00000 -0.00000 -1.04720 D10 2.32947 0.01058 0.27681 0.12907 0.40847 2.73794 D11 2.28654 0.00499 -0.02969 -0.00194 -0.03240 2.25414 D12 -0.61997 0.00412 0.24712 0.12713 0.37607 -0.24390 D13 -2.28584 -0.00062 0.17017 0.11472 0.28012 -2.00572 D14 -0.21700 -0.00011 0.17619 0.11945 0.29087 0.07387 D15 1.89327 -0.00023 0.16834 0.11446 0.27816 2.17142 D16 0.61738 0.00080 -0.11296 -0.01316 -0.12143 0.49595 D17 2.68622 0.00131 -0.10694 -0.00843 -0.11068 2.57554 D18 -1.48669 0.00119 -0.11479 -0.01342 -0.12339 -1.61009 D19 -1.71431 0.00032 -0.14271 -0.10229 -0.23931 -1.95363 D20 0.36248 0.00077 -0.14802 -0.09710 -0.23948 0.12300 D21 2.45682 0.00067 -0.13880 -0.09350 -0.22661 2.23021 D22 1.65742 -0.00111 0.13126 0.02106 0.14666 1.80408 D23 -2.54898 -0.00066 0.12595 0.02625 0.14650 -2.40248 D24 -0.45464 -0.00076 0.13517 0.02986 0.15937 -0.29527 D25 -3.10677 -0.00025 -0.00216 -0.00499 -0.00714 -3.11390 D26 0.00659 0.00007 -0.00179 0.00001 -0.00179 0.00481 D27 -3.13482 0.00001 0.00173 0.00714 0.00887 -3.12594 D28 -1.01340 0.00003 0.00120 0.00630 0.00750 -1.00590 D29 1.02702 0.00000 0.00198 0.00596 0.00795 1.03497 D30 3.13741 0.00003 -0.00278 -0.00530 -0.00808 3.12934 D31 -1.05656 0.00002 -0.00212 -0.00521 -0.00733 -1.06390 D32 1.04919 0.00002 -0.00286 -0.00522 -0.00808 1.04112 D33 1.05042 0.00003 -0.00411 -0.00398 -0.00810 1.04232 D34 3.13963 0.00001 -0.00346 -0.00390 -0.00735 3.13227 D35 -1.03780 0.00001 -0.00419 -0.00390 -0.00810 -1.04590 D36 -1.05840 -0.00000 -0.00142 -0.00424 -0.00565 -1.06405 D37 1.03081 -0.00002 -0.00076 -0.00415 -0.00491 1.02590 D38 3.13657 -0.00002 -0.00150 -0.00416 -0.00565 3.13091 Item Value Threshold Converged? Maximum Force 0.012441 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.764358 0.001800 NO RMS Displacement 0.210949 0.001200 NO Predicted change in Energy=-3.900464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244293 -0.152025 0.120080 2 6 0 0.948274 -0.042360 0.753446 3 7 0 1.196744 -0.280284 2.063939 4 6 0 0.494193 0.500744 3.071660 5 1 0 1.205807 1.119346 3.629228 6 1 0 -0.227234 1.156128 2.583591 7 1 0 -0.045674 -0.125189 3.786678 8 6 0 -0.344068 0.160390 -1.296047 9 8 0 0.555721 0.553191 -2.014703 10 8 0 -1.603960 -0.072218 -1.758934 11 6 0 -1.814681 0.169053 -3.163669 12 6 0 -3.268677 -0.124111 -3.467929 13 1 0 -3.469568 0.060491 -4.525894 14 1 0 -3.513263 -1.165181 -3.249234 15 1 0 -3.928270 0.515202 -2.877800 16 1 0 -1.553548 1.205323 -3.386786 17 1 0 -1.141069 -0.469950 -3.738370 18 1 0 -1.142128 -0.446294 0.647321 19 6 0 2.572689 -0.601678 2.390097 20 1 0 2.670734 -1.641127 2.714353 21 1 0 3.210428 -0.472787 1.510408 22 1 0 2.949753 0.037959 3.194823 23 1 0 1.836837 0.115378 0.137049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354768 0.000000 3 N 2.423144 1.354894 0.000000 4 C 3.111800 2.423895 1.455708 0.000000 5 H 4.004160 3.112235 2.099804 1.095420 0.000000 6 H 2.789344 2.483470 2.088309 1.090045 1.774350 7 H 3.672072 3.193006 2.129669 1.092931 1.771966 8 C 1.453607 2.431394 3.722607 4.460425 5.251670 9 O 2.386347 2.858571 4.211996 5.087006 5.709387 10 O 2.320724 3.581459 4.743585 5.297658 6.192488 11 C 3.654069 4.798167 6.049667 6.657346 7.494655 12 C 4.692706 5.967359 7.110974 7.570725 8.481559 13 H 5.659738 6.884718 8.081862 8.580679 9.459721 14 H 4.802595 6.098154 7.155209 7.667380 8.648810 15 H 4.796265 6.105531 7.163753 7.413128 8.310545 16 H 3.981790 4.995734 6.283434 6.811844 7.539621 17 H 3.974030 4.972383 6.258444 7.070561 7.893997 18 H 1.081982 2.131714 2.739468 3.074386 4.105581 19 C 3.645621 2.372801 1.450137 2.449491 2.523041 20 H 4.176729 3.060732 2.108928 3.074509 3.256258 21 H 3.737780 2.423963 2.097230 3.280731 3.323069 22 H 4.437575 3.157957 2.110265 2.501821 2.097486 23 H 2.098308 1.092873 2.068616 3.250099 3.688016 6 7 8 9 10 6 H 0.000000 7 H 1.766962 0.000000 8 C 4.007085 5.099479 0.000000 9 O 4.703281 5.871788 1.216708 0.000000 10 O 4.718234 5.760632 1.362241 2.262914 0.000000 11 C 6.043616 7.177972 2.377139 2.662047 1.440797 12 C 6.892770 7.938330 3.653951 4.146882 2.386344 13 H 7.890368 8.992017 4.495625 4.769883 3.339786 14 H 7.085781 7.912636 3.951693 4.586229 2.657254 15 H 6.628366 7.739503 3.933744 4.566460 2.645626 16 H 6.116120 7.450002 2.631714 2.599405 2.069917 17 H 6.591389 7.612167 2.645275 2.626203 2.071382 18 H 2.674682 3.340790 2.186698 3.311802 2.478566 19 C 3.311630 3.005546 4.761919 4.980376 5.910938 20 H 4.029883 3.290414 5.330835 5.626036 6.383165 21 H 3.952544 3.988036 4.572914 4.530619 5.833300 22 H 3.423033 3.057694 5.570652 5.756389 6.729648 23 H 3.365876 4.113577 2.610007 2.542238 3.933069 11 12 13 14 15 11 C 0.000000 12 C 1.514142 0.000000 13 H 2.146181 1.092577 0.000000 14 H 2.161639 1.091548 1.770323 0.000000 15 H 2.160741 1.091804 1.770136 1.770277 0.000000 16 H 1.091709 2.171554 2.505861 3.078749 2.524805 17 H 1.091952 2.172432 2.514651 2.519902 3.078895 18 H 3.918498 4.643415 5.695258 4.617599 4.594947 19 C 7.119505 8.286501 9.207511 8.316152 8.441601 20 H 7.612283 8.706237 9.644687 8.604226 8.914527 21 H 6.892799 8.178278 9.019073 8.266899 8.437624 22 H 7.946536 9.115230 10.040800 9.205650 9.187585 23 H 4.922520 6.254558 7.064275 6.459900 6.518100 16 17 18 19 20 16 H 0.000000 17 H 1.760764 0.000000 18 H 4.378485 4.385755 0.000000 19 C 7.325535 7.167109 4.106248 0.000000 20 H 7.948003 7.585455 4.498685 1.093257 0.000000 21 H 7.035200 6.818006 4.437382 1.094155 1.762320 22 H 8.059779 8.066099 4.844353 1.094942 1.768625 23 H 5.010001 4.922337 3.074099 2.476262 3.228497 21 22 23 21 H 0.000000 22 H 1.779345 0.000000 23 H 2.029484 3.254929 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9497322 0.4721744 0.4384003 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.5039260745 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.84D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.018483 -0.111263 0.010806 Rot= 0.999903 0.004278 0.001395 0.013193 Ang= 1.60 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 Symmetry not 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) = -479.908922433 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002759221 0.009892242 0.009640019 2 6 -0.004615945 -0.014292305 -0.025823962 3 7 0.010442786 0.012716991 0.011802884 4 6 -0.011119966 -0.002536336 0.003977144 5 1 -0.000702011 0.000106904 -0.000419660 6 1 -0.000520147 -0.000520492 0.000613832 7 1 0.000454514 -0.000709000 0.001041958 8 6 0.001139285 -0.000453624 -0.005233437 9 8 -0.001822969 -0.000514069 0.001045278 10 8 0.000949529 0.000148395 0.000842923 11 6 -0.000206308 0.000458826 -0.000596067 12 6 -0.000033117 0.000043041 0.000014952 13 1 0.000065726 -0.000063901 0.000015277 14 1 -0.000022067 -0.000073057 0.000040560 15 1 0.000050635 -0.000004228 -0.000058149 16 1 0.000051897 0.000085709 0.000024697 17 1 -0.000016843 -0.000073248 0.000166212 18 1 -0.000468179 0.000507091 -0.000289334 19 6 0.007592940 -0.003736853 0.003221563 20 1 0.000142186 -0.000660264 0.000799880 21 1 -0.000269704 -0.000272427 0.001622994 22 1 0.000115129 -0.000299082 -0.001209777 23 1 -0.003966593 0.000249687 -0.001239785 ------------------------------------------------------------------- Cartesian Forces: Max 0.025823962 RMS 0.005095394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021154704 RMS 0.003171003 Search for a local minimum. Step number 10 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.93D-03 DEPred=-3.90D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 9.20D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00273 0.00343 0.00445 0.00714 Eigenvalues --- 0.00945 0.01777 0.02108 0.02258 0.02887 Eigenvalues --- 0.05342 0.05548 0.05682 0.05771 0.06673 Eigenvalues --- 0.07163 0.07302 0.07332 0.07645 0.10786 Eigenvalues --- 0.10971 0.11994 0.12879 0.13607 0.13939 Eigenvalues --- 0.14640 0.15864 0.16011 0.16242 0.16376 Eigenvalues --- 0.17567 0.17897 0.18860 0.19532 0.20676 Eigenvalues --- 0.21553 0.22792 0.26195 0.28263 0.29676 Eigenvalues --- 0.30185 0.30949 0.32562 0.32991 0.34232 Eigenvalues --- 0.34483 0.34531 0.34561 0.34628 0.34678 Eigenvalues --- 0.34735 0.34829 0.35171 0.35484 0.35810 Eigenvalues --- 0.36253 0.37246 0.38691 0.45448 0.49999 Eigenvalues --- 0.64005 0.899271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.72974591D-03 EMin= 2.40730722D-03 Quartic linear search produced a step of -0.21170. Iteration 1 RMS(Cart)= 0.05734300 RMS(Int)= 0.00194349 Iteration 2 RMS(Cart)= 0.00189134 RMS(Int)= 0.00101335 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00101334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101334 Iteration 1 RMS(Cart)= 0.00008689 RMS(Int)= 0.00002951 Iteration 2 RMS(Cart)= 0.00004708 RMS(Int)= 0.00003297 Iteration 3 RMS(Cart)= 0.00002551 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00001382 RMS(Int)= 0.00003999 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00004160 Iteration 6 RMS(Cart)= 0.00000406 RMS(Int)= 0.00004251 Iteration 7 RMS(Cart)= 0.00000220 RMS(Int)= 0.00004300 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004327 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 -0.00558 -0.00141 -0.00950 -0.01091 2.54923 R2 2.74692 0.00353 0.00291 0.00440 0.00731 2.75423 R3 2.04465 0.00011 0.00027 0.00041 0.00068 2.04533 R4 2.56038 0.02115 0.00302 0.05629 0.05931 2.61969 R5 2.06523 -0.00249 0.00044 -0.01098 -0.01055 2.05468 R6 2.75089 0.00738 -0.00398 0.03655 0.03256 2.78345 R7 2.74036 0.00929 -0.00395 0.04265 0.03870 2.77906 R8 2.07004 -0.00061 -0.00020 0.00096 0.00076 2.07080 R9 2.05989 -0.00024 -0.00019 0.00181 0.00162 2.06151 R10 2.06534 0.00086 0.00240 -0.00721 -0.00481 2.06053 R11 2.29925 -0.00213 -0.00098 0.00157 0.00059 2.29984 R12 2.57426 -0.00102 -0.00082 -0.00228 -0.00310 2.57116 R13 2.72271 0.00046 0.00058 -0.00111 -0.00053 2.72218 R14 2.86131 -0.00004 -0.00016 0.00045 0.00030 2.86161 R15 2.06303 0.00009 0.00001 -0.00005 -0.00005 2.06298 R16 2.06349 -0.00005 -0.00009 0.00073 0.00064 2.06413 R17 2.06467 -0.00004 -0.00002 -0.00014 -0.00016 2.06451 R18 2.06273 0.00008 0.00001 0.00013 0.00014 2.06287 R19 2.06321 -0.00006 -0.00007 0.00043 0.00036 2.06357 R20 2.06596 0.00088 0.00194 -0.00289 -0.00095 2.06501 R21 2.06765 -0.00149 0.00014 -0.00522 -0.00508 2.06257 R22 2.06914 -0.00102 -0.00010 -0.00413 -0.00423 2.06491 A1 2.09264 -0.00024 0.00189 -0.00705 -0.00524 2.08740 A2 2.12311 0.00065 -0.00053 0.00829 0.00768 2.13079 A3 2.06715 -0.00041 -0.00145 -0.00061 -0.00215 2.06500 A4 2.21355 -0.00316 -0.00039 -0.01389 -0.01466 2.19889 A5 2.05297 -0.00099 -0.00044 0.00371 0.00286 2.05584 A6 2.00620 0.00477 -0.00016 0.01833 0.01780 2.02400 A7 2.07927 -0.00302 0.00830 -0.02165 -0.00759 2.07168 A8 2.01581 0.00306 0.00891 0.02411 0.03899 2.05479 A9 2.00550 0.00261 0.01638 -0.03340 -0.01209 1.99341 A10 1.91965 0.00041 -0.00186 0.00649 0.00460 1.92426 A11 1.90926 0.00085 -0.00008 0.00616 0.00608 1.91534 A12 1.96493 -0.00065 0.00500 -0.02671 -0.02171 1.94322 A13 1.89475 -0.00029 -0.00092 0.00488 0.00393 1.89868 A14 1.88737 -0.00025 -0.00192 0.00679 0.00485 1.89223 A15 1.88635 -0.00009 -0.00045 0.00325 0.00282 1.88917 A16 2.20688 0.00042 -0.00030 0.00097 0.00067 2.20756 A17 1.93673 -0.00009 -0.00077 0.00236 0.00159 1.93832 A18 2.13932 -0.00033 0.00103 -0.00320 -0.00217 2.13715 A19 2.02413 -0.00029 -0.00013 0.00065 0.00051 2.02464 A20 1.87962 0.00010 0.00005 0.00048 0.00052 1.88014 A21 1.89994 0.00000 -0.00017 0.00037 0.00019 1.90013 A22 1.90172 -0.00018 -0.00046 -0.00024 -0.00070 1.90102 A23 1.95240 0.00006 0.00030 -0.00027 0.00003 1.95244 A24 1.95338 -0.00003 0.00004 0.00032 0.00035 1.95374 A25 1.87586 0.00004 0.00022 -0.00065 -0.00043 1.87543 A26 1.91605 -0.00006 -0.00017 -0.00011 -0.00027 1.91577 A27 1.93861 0.00001 -0.00004 0.00042 0.00038 1.93899 A28 1.93708 -0.00000 0.00006 -0.00003 0.00003 1.93711 A29 1.89015 0.00001 -0.00002 0.00014 0.00012 1.89027 A30 1.88953 0.00004 0.00006 -0.00031 -0.00025 1.88928 A31 1.89106 0.00001 0.00012 -0.00013 -0.00002 1.89104 A32 1.94177 0.00009 0.00288 -0.00243 0.00036 1.94213 A33 1.92421 0.00098 -0.00146 0.01361 0.01213 1.93634 A34 1.94183 0.00009 0.00001 -0.01846 -0.01847 1.92337 A35 1.87359 -0.00022 -0.00068 0.01169 0.01091 1.88451 A36 1.88237 -0.00020 0.00055 -0.00314 -0.00266 1.87970 A37 1.89796 -0.00079 -0.00140 -0.00054 -0.00190 1.89606 D1 3.12643 -0.00156 0.00465 -0.00714 -0.00226 3.12417 D2 -0.17868 0.00364 -0.00235 0.05794 0.05544 -0.12324 D3 0.01087 -0.00187 0.00785 -0.03580 -0.02779 -0.01692 D4 2.98894 0.00333 0.00086 0.02928 0.02991 3.01885 D5 -0.02703 -0.00027 -0.00528 0.03641 0.03117 0.00414 D6 3.09059 0.00022 -0.00644 0.04251 0.03610 3.12670 D7 3.08937 0.00005 -0.00837 0.06429 0.05589 -3.13793 D8 -0.07620 0.00054 -0.00953 0.07039 0.06082 -0.01537 D9 -1.04720 0.01050 0.00000 0.00000 0.00000 -1.04720 D10 2.73794 0.00536 -0.08647 0.05960 -0.02730 2.71063 D11 2.25414 0.00586 0.00686 -0.06250 -0.05563 2.19851 D12 -0.24390 0.00072 -0.07961 -0.00290 -0.08294 -0.32684 D13 -2.00572 -0.00223 -0.05930 0.11977 0.06124 -1.94449 D14 0.07387 -0.00181 -0.06158 0.13346 0.07268 0.14655 D15 2.17142 -0.00176 -0.05888 0.12446 0.06634 2.23776 D16 0.49595 0.00306 0.02571 0.08072 0.10564 0.60159 D17 2.57554 0.00348 0.02343 0.09441 0.11709 2.69263 D18 -1.61009 0.00353 0.02612 0.08541 0.11074 -1.49935 D19 -1.95363 0.00087 0.05066 -0.11261 -0.06255 -2.01618 D20 0.12300 0.00129 0.05070 -0.09075 -0.04059 0.08241 D21 2.23021 0.00100 0.04797 -0.09447 -0.04714 2.18307 D22 1.80408 -0.00194 -0.03105 -0.05879 -0.08925 1.71483 D23 -2.40248 -0.00152 -0.03101 -0.03692 -0.06728 -2.46977 D24 -0.29527 -0.00180 -0.03374 -0.04064 -0.07384 -0.36911 D25 -3.11390 -0.00036 0.00151 -0.00908 -0.00757 -3.12147 D26 0.00481 0.00012 0.00038 -0.00320 -0.00282 0.00199 D27 -3.12594 -0.00009 -0.00188 0.00523 0.00335 -3.12259 D28 -1.00590 0.00005 -0.00159 0.00541 0.00382 -1.00208 D29 1.03497 -0.00001 -0.00168 0.00470 0.00302 1.03799 D30 3.12934 0.00013 0.00171 -0.00536 -0.00365 3.12569 D31 -1.06390 0.00011 0.00155 -0.00498 -0.00343 -1.06733 D32 1.04112 0.00013 0.00171 -0.00488 -0.00317 1.03794 D33 1.04232 0.00003 0.00171 -0.00596 -0.00424 1.03808 D34 3.13227 0.00001 0.00156 -0.00558 -0.00403 3.12825 D35 -1.04590 0.00002 0.00171 -0.00548 -0.00377 -1.04967 D36 -1.06405 -0.00004 0.00120 -0.00515 -0.00396 -1.06801 D37 1.02590 -0.00007 0.00104 -0.00478 -0.00374 1.02216 D38 3.13091 -0.00005 0.00120 -0.00468 -0.00348 3.12743 Item Value Threshold Converged? Maximum Force 0.021155 0.000450 NO RMS Force 0.002767 0.000300 NO Maximum Displacement 0.235752 0.001800 NO RMS Displacement 0.057162 0.001200 NO Predicted change in Energy=-1.686863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221922 -0.174397 0.093430 2 6 0 0.968387 -0.035411 0.712814 3 7 0 1.221513 -0.275758 2.054430 4 6 0 0.483909 0.502926 3.063955 5 1 0 1.162909 1.186031 3.586594 6 1 0 -0.298308 1.088247 2.578562 7 1 0 0.014692 -0.148083 3.802170 8 6 0 -0.336035 0.138748 -1.325427 9 8 0 0.557701 0.525758 -2.055220 10 8 0 -1.601901 -0.079509 -1.773963 11 6 0 -1.828078 0.172577 -3.174099 12 6 0 -3.289390 -0.101260 -3.461641 13 1 0 -3.501898 0.095793 -4.514992 14 1 0 -3.543374 -1.141496 -3.249419 15 1 0 -3.933879 0.540199 -2.856981 16 1 0 -1.557094 1.206782 -3.394919 17 1 0 -1.169046 -0.471222 -3.760870 18 1 0 -1.106382 -0.513464 0.617095 19 6 0 2.599846 -0.612438 2.441150 20 1 0 2.663143 -1.628183 2.839108 21 1 0 3.273176 -0.543603 1.584885 22 1 0 2.951514 0.071122 3.217732 23 1 0 1.835265 0.196642 0.098911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348996 0.000000 3 N 2.437067 1.386280 0.000000 4 C 3.127456 2.460161 1.472940 0.000000 5 H 3.996338 3.128638 2.118441 1.095821 0.000000 6 H 2.788545 2.519552 2.108336 1.090903 1.777876 7 H 3.716373 3.235174 2.127749 1.090385 1.773340 8 C 1.457476 2.426164 3.744489 4.480135 5.241335 9 O 2.390550 2.854047 4.239374 5.119758 5.712469 10 O 2.323898 3.576644 4.760963 5.300498 6.162900 11 C 3.657442 4.792867 6.069475 6.660911 7.461908 12 C 4.696088 5.963143 7.127814 7.562158 8.435503 13 H 5.662932 6.879725 8.099750 8.572797 9.411946 14 H 4.810610 6.105629 7.182232 7.666931 8.619603 15 H 4.795226 6.091549 7.166994 7.387538 8.240995 16 H 3.982326 4.979414 6.293964 6.810151 7.492688 17 H 3.980048 4.977188 6.290524 7.089391 7.884779 18 H 1.082340 2.131282 2.746184 3.090178 4.105593 19 C 3.696761 2.445765 1.470615 2.471662 2.571249 20 H 4.239793 3.151230 2.126751 3.056345 3.275551 21 H 3.817913 2.516112 2.121682 3.326091 3.384036 22 H 4.460072 3.196679 2.113411 2.509817 2.139671 23 H 2.090388 1.087292 2.103309 3.272837 3.687125 6 7 8 9 10 6 H 0.000000 7 H 1.767399 0.000000 8 C 4.017973 5.147576 0.000000 9 O 4.745639 5.920975 1.217021 0.000000 10 O 4.691214 5.806146 1.360602 2.260384 0.000000 11 C 6.022605 7.222670 2.375906 2.658678 1.440516 12 C 6.844382 7.980107 3.652851 4.143825 2.386703 13 H 7.846430 9.033331 4.494202 4.766098 3.339754 14 H 7.033319 7.960629 3.953201 4.585266 2.659719 15 H 6.562230 7.772338 3.930814 4.562600 2.644823 16 H 6.105823 7.490278 2.629540 2.594406 2.069795 17 H 6.586238 7.661934 2.645251 2.623903 2.070895 18 H 2.658161 3.396324 2.189111 3.315181 2.480123 19 C 3.363110 2.958212 4.834333 5.067859 5.975439 20 H 4.027042 3.183155 5.427750 5.746895 6.470658 21 H 4.050411 3.961124 4.686355 4.665587 5.938318 22 H 3.464741 3.002423 5.608284 5.808706 6.758202 23 H 3.390541 4.140948 2.597429 2.526019 3.924032 11 12 13 14 15 11 C 0.000000 12 C 1.514298 0.000000 13 H 2.146057 1.092491 0.000000 14 H 2.162106 1.091621 1.770389 0.000000 15 H 2.161043 1.091993 1.770058 1.770480 0.000000 16 H 1.091684 2.171699 2.504221 3.079105 2.526423 17 H 1.092292 2.173079 2.516427 2.519580 3.079658 18 H 3.919777 4.644515 5.696315 4.613381 4.601537 19 C 7.194011 8.353882 9.280128 8.390568 8.490484 20 H 7.718320 8.801340 9.750005 8.707921 8.981537 21 H 7.013105 8.290378 9.138870 8.378146 8.535012 22 H 7.981874 9.142901 10.071849 9.245435 9.194064 23 H 4.912562 6.247269 7.055748 6.475468 6.491406 16 17 18 19 20 16 H 0.000000 17 H 1.760739 0.000000 18 H 4.388467 4.378617 0.000000 19 C 7.392524 7.258756 4.131961 0.000000 20 H 8.044285 7.719064 4.515447 1.092756 0.000000 21 H 7.154985 6.950948 4.485315 1.091468 1.766785 22 H 8.083590 8.122441 4.855057 1.092705 1.764696 23 H 4.973463 4.936582 3.070188 2.593314 3.394709 21 22 23 21 H 0.000000 22 H 1.774131 0.000000 23 H 2.196285 3.314938 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9110175 0.4680322 0.4341132 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.2982168022 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 8.07D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.008970 -0.006983 -0.018078 Rot= 0.999995 0.001765 -0.000662 0.002431 Ang= 0.35 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 Symmetry not 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) = -479.909904824 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898887 0.007278487 0.006185460 2 6 0.002516017 -0.013373706 0.002615743 3 7 0.007040677 0.014085297 0.000579486 4 6 -0.005009349 -0.007959885 -0.004163171 5 1 -0.000180404 0.000074766 -0.000787334 6 1 0.000885754 -0.001278000 0.000273230 7 1 -0.000412107 -0.000619098 0.002454517 8 6 0.001527822 0.000687062 -0.005762299 9 8 -0.002256822 -0.000691423 0.002372938 10 8 0.000562987 -0.000351022 0.001576892 11 6 -0.000171822 0.000232076 -0.001179813 12 6 -0.000026907 0.000054090 0.000186300 13 1 0.000076891 -0.000085537 -0.000024221 14 1 -0.000003810 -0.000016863 0.000032516 15 1 0.000140387 -0.000063528 -0.000123154 16 1 0.000045721 0.000081381 0.000122191 17 1 -0.000189570 0.000060527 0.000240777 18 1 -0.000098515 0.001091999 -0.000036715 19 6 -0.005640623 0.002757186 -0.001665679 20 1 -0.000931757 -0.000880363 -0.000333598 21 1 -0.001029905 -0.000210951 -0.000916317 22 1 0.001435923 0.000722647 -0.000194407 23 1 0.000820524 -0.001595141 -0.001453340 ------------------------------------------------------------------- Cartesian Forces: Max 0.014085297 RMS 0.003307359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009354975 RMS 0.002098594 Search for a local minimum. Step number 11 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.82D-04 DEPred=-1.69D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D+00 9.9987D-01 Trust test= 5.82D-01 RLast= 3.33D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00273 0.00321 0.00450 0.00718 Eigenvalues --- 0.00943 0.01904 0.02132 0.02301 0.02857 Eigenvalues --- 0.05340 0.05546 0.05680 0.05772 0.06875 Eigenvalues --- 0.07185 0.07351 0.07410 0.07669 0.10884 Eigenvalues --- 0.11256 0.12127 0.13000 0.13616 0.13976 Eigenvalues --- 0.15511 0.15868 0.16010 0.16256 0.16443 Eigenvalues --- 0.17877 0.17927 0.19151 0.19545 0.20912 Eigenvalues --- 0.21624 0.22790 0.26480 0.28232 0.29028 Eigenvalues --- 0.30450 0.32381 0.32887 0.33813 0.34267 Eigenvalues --- 0.34512 0.34557 0.34603 0.34637 0.34679 Eigenvalues --- 0.34753 0.34942 0.35209 0.35443 0.36237 Eigenvalues --- 0.36928 0.37681 0.39035 0.46185 0.49657 Eigenvalues --- 0.64958 0.896441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.27968242D-04 EMin= 2.40711223D-03 Quartic linear search produced a step of -0.26331. Iteration 1 RMS(Cart)= 0.05250253 RMS(Int)= 0.00113213 Iteration 2 RMS(Cart)= 0.00165905 RMS(Int)= 0.00007463 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00007462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007462 Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00002217 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00001765 Iteration 4 RMS(Cart)= 0.00000651 RMS(Int)= 0.00001896 Iteration 5 RMS(Cart)= 0.00000353 RMS(Int)= 0.00001973 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002016 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002040 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54923 -0.00295 0.00287 -0.00444 -0.00157 2.54766 R2 2.75423 0.00249 -0.00193 0.00765 0.00573 2.75996 R3 2.04533 -0.00028 -0.00018 -0.00075 -0.00093 2.04440 R4 2.61969 -0.00646 -0.01562 0.00594 -0.00968 2.61001 R5 2.05468 0.00113 0.00278 -0.00036 0.00242 2.05710 R6 2.78345 -0.00433 -0.00857 0.00129 -0.00729 2.77617 R7 2.77906 -0.00714 -0.01019 0.00010 -0.01009 2.76897 R8 2.07080 -0.00044 -0.00020 -0.00025 -0.00045 2.07035 R9 2.06151 -0.00144 -0.00043 -0.00391 -0.00434 2.05717 R10 2.06053 0.00221 0.00127 0.00394 0.00520 2.06573 R11 2.29984 -0.00330 -0.00016 -0.00276 -0.00292 2.29692 R12 2.57116 -0.00066 0.00082 -0.00160 -0.00079 2.57038 R13 2.72218 0.00079 0.00014 0.00323 0.00337 2.72555 R14 2.86161 -0.00017 -0.00008 -0.00073 -0.00081 2.86080 R15 2.06298 0.00006 0.00001 0.00012 0.00013 2.06311 R16 2.06413 -0.00028 -0.00017 -0.00089 -0.00106 2.06307 R17 2.06451 -0.00001 0.00004 0.00007 0.00011 2.06462 R18 2.06287 0.00002 -0.00004 0.00012 0.00008 2.06295 R19 2.06357 -0.00019 -0.00009 -0.00052 -0.00062 2.06295 R20 2.06501 0.00064 0.00025 0.00094 0.00119 2.06619 R21 2.06257 0.00007 0.00134 -0.00063 0.00071 2.06328 R22 2.06491 0.00078 0.00111 0.00110 0.00221 2.06713 A1 2.08740 0.00077 0.00138 -0.00025 0.00113 2.08853 A2 2.13079 -0.00022 -0.00202 0.00629 0.00428 2.13507 A3 2.06500 -0.00055 0.00057 -0.00604 -0.00547 2.05954 A4 2.19889 -0.00178 0.00386 -0.00250 0.00114 2.20003 A5 2.05584 0.00071 -0.00075 -0.00696 -0.00792 2.04792 A6 2.02400 0.00134 -0.00469 0.00648 0.00155 2.02555 A7 2.07168 0.00150 0.00200 0.01612 0.01823 2.08992 A8 2.05479 -0.00578 -0.01027 -0.01316 -0.02357 2.03122 A9 1.99341 0.00572 0.00318 0.00886 0.01219 2.00560 A10 1.92426 -0.00063 -0.00121 0.00402 0.00282 1.92708 A11 1.91534 -0.00081 -0.00160 0.00152 -0.00007 1.91526 A12 1.94322 0.00150 0.00572 -0.00426 0.00146 1.94468 A13 1.89868 0.00028 -0.00103 0.00044 -0.00058 1.89810 A14 1.89223 -0.00039 -0.00128 -0.00255 -0.00383 1.88840 A15 1.88917 0.00004 -0.00074 0.00081 0.00007 1.88925 A16 2.20756 -0.00009 -0.00018 0.00039 0.00022 2.20777 A17 1.93832 -0.00074 -0.00042 -0.00302 -0.00344 1.93488 A18 2.13715 0.00083 0.00057 0.00266 0.00323 2.14038 A19 2.02464 -0.00016 -0.00014 -0.00066 -0.00080 2.02385 A20 1.88014 0.00002 -0.00014 -0.00026 -0.00040 1.87974 A21 1.90013 -0.00004 -0.00005 -0.00058 -0.00063 1.89950 A22 1.90102 -0.00010 0.00018 -0.00195 -0.00176 1.89926 A23 1.95244 0.00012 -0.00001 0.00177 0.00176 1.95420 A24 1.95374 -0.00006 -0.00009 -0.00035 -0.00044 1.95329 A25 1.87543 0.00005 0.00011 0.00124 0.00135 1.87678 A26 1.91577 -0.00007 0.00007 -0.00015 -0.00008 1.91569 A27 1.93899 0.00000 -0.00010 -0.00106 -0.00116 1.93783 A28 1.93711 -0.00003 -0.00001 0.00098 0.00097 1.93808 A29 1.89027 0.00001 -0.00003 -0.00047 -0.00050 1.88977 A30 1.88928 0.00006 0.00007 0.00043 0.00050 1.88978 A31 1.89104 0.00003 0.00000 0.00028 0.00028 1.89133 A32 1.94213 -0.00144 -0.00009 -0.00982 -0.00996 1.93217 A33 1.93634 -0.00217 -0.00319 -0.00641 -0.00965 1.92669 A34 1.92337 0.00223 0.00486 0.01413 0.01901 1.94238 A35 1.88451 0.00082 -0.00287 -0.00178 -0.00477 1.87974 A36 1.87970 0.00063 0.00070 0.00744 0.00816 1.88786 A37 1.89606 0.00001 0.00050 -0.00338 -0.00286 1.89320 D1 3.12417 -0.00102 0.00060 0.03924 0.03967 -3.11935 D2 -0.12324 0.00217 -0.01460 0.00432 -0.01016 -0.13340 D3 -0.01692 -0.00093 0.00732 0.04312 0.05032 0.03340 D4 3.01885 0.00226 -0.00788 0.00821 0.00050 3.01935 D5 0.00414 -0.00026 -0.00821 -0.01881 -0.02704 -0.02290 D6 3.12670 -0.00006 -0.00951 -0.01714 -0.02667 3.10003 D7 -3.13793 -0.00035 -0.01472 -0.02254 -0.03723 3.10802 D8 -0.01537 -0.00015 -0.01602 -0.02087 -0.03686 -0.05224 D9 -1.04720 0.00935 -0.00000 0.00000 -0.00000 -1.04720 D10 2.71063 0.00498 0.00719 -0.02289 -0.01555 2.69508 D11 2.19851 0.00625 0.01465 0.03506 0.04977 2.24828 D12 -0.32684 0.00187 0.02184 0.01218 0.03422 -0.29262 D13 -1.94449 0.00069 -0.01613 0.09702 0.08072 -1.86376 D14 0.14655 0.00013 -0.01914 0.10104 0.08172 0.22827 D15 2.23776 0.00062 -0.01747 0.10034 0.08269 2.32045 D16 0.60159 0.00107 -0.02782 0.11153 0.08390 0.68549 D17 2.69263 0.00051 -0.03083 0.11555 0.08490 2.77753 D18 -1.49935 0.00099 -0.02916 0.11485 0.08587 -1.41348 D19 -2.01618 0.00199 0.01647 -0.01478 0.00157 -2.01461 D20 0.08241 0.00060 0.01069 -0.02794 -0.01727 0.06514 D21 2.18307 0.00067 0.01241 -0.02703 -0.01469 2.16838 D22 1.71483 -0.00097 0.02350 -0.03963 -0.01611 1.69872 D23 -2.46977 -0.00236 0.01772 -0.05278 -0.03494 -2.50471 D24 -0.36911 -0.00228 0.01944 -0.05188 -0.03236 -0.40147 D25 -3.12147 -0.00007 0.00199 -0.00201 -0.00002 -3.12149 D26 0.00199 0.00010 0.00074 -0.00045 0.00030 0.00228 D27 -3.12259 -0.00012 -0.00088 -0.01025 -0.01114 -3.13373 D28 -1.00208 0.00002 -0.00101 -0.00861 -0.00961 -1.01169 D29 1.03799 0.00000 -0.00080 -0.00853 -0.00933 1.02866 D30 3.12569 0.00012 0.00096 0.01969 0.02065 -3.13685 D31 -1.06733 0.00008 0.00090 0.01833 0.01923 -1.04809 D32 1.03794 0.00010 0.00084 0.01863 0.01947 1.05741 D33 1.03808 0.00007 0.00112 0.01951 0.02063 1.05871 D34 3.12825 0.00004 0.00106 0.01816 0.01922 -3.13572 D35 -1.04967 0.00006 0.00099 0.01845 0.01945 -1.03022 D36 -1.06801 -0.00003 0.00104 0.01691 0.01795 -1.05006 D37 1.02216 -0.00006 0.00099 0.01555 0.01654 1.03869 D38 3.12743 -0.00005 0.00092 0.01585 0.01677 -3.13899 Item Value Threshold Converged? Maximum Force 0.007144 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.192906 0.001800 NO RMS Displacement 0.052379 0.001200 NO Predicted change in Energy=-6.723393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235350 -0.116781 0.108383 2 6 0 0.955070 0.002488 0.729854 3 7 0 1.205952 -0.258560 2.062711 4 6 0 0.490431 0.496012 3.100430 5 1 0 1.161227 1.218132 3.578840 6 1 0 -0.343217 1.035231 2.653957 7 1 0 0.094278 -0.166632 3.874328 8 6 0 -0.337108 0.170770 -1.319917 9 8 0 0.561853 0.543506 -2.048148 10 8 0 -1.600146 -0.056098 -1.770881 11 6 0 -1.817878 0.169500 -3.178691 12 6 0 -3.273492 -0.125043 -3.472337 13 1 0 -3.474937 0.031102 -4.534741 14 1 0 -3.521536 -1.159037 -3.225222 15 1 0 -3.929860 0.532529 -2.899174 16 1 0 -1.554449 1.202305 -3.415000 17 1 0 -1.148238 -0.478963 -3.746980 18 1 0 -1.134718 -0.411383 0.632544 19 6 0 2.581720 -0.627886 2.406078 20 1 0 2.624090 -1.653398 2.782931 21 1 0 3.222210 -0.571767 1.523616 22 1 0 2.990975 0.034869 3.174082 23 1 0 1.827868 0.189103 0.106645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348166 0.000000 3 N 2.432457 1.381157 0.000000 4 C 3.139206 2.465580 1.469085 0.000000 5 H 3.971963 3.104354 2.116901 1.095583 0.000000 6 H 2.796196 2.540528 2.103186 1.088606 1.775448 7 H 3.780671 3.264549 2.127493 1.093138 1.772925 8 C 1.460508 2.428910 3.742664 4.508888 5.228747 9 O 2.392099 2.857379 4.237610 5.149292 5.698891 10 O 2.323357 3.575785 4.755166 5.329634 6.153727 11 C 3.659400 4.795191 6.066224 6.697929 7.459150 12 C 4.695949 5.962836 7.121798 7.599611 8.437414 13 H 5.663515 6.880534 8.094505 8.616038 9.419833 14 H 4.795648 6.085373 7.149982 7.671306 8.595026 15 H 4.807953 6.108464 7.184893 7.452218 8.267641 16 H 3.986758 4.991699 6.305494 6.865217 7.502596 17 H 3.978488 4.969682 6.272424 7.107941 7.866473 18 H 1.081850 2.132598 2.747266 3.091105 4.075210 19 C 3.671037 2.419316 1.465278 2.473613 2.607864 20 H 4.206042 3.121331 2.115515 3.045204 3.319506 21 H 3.763590 2.469767 2.110454 3.330031 3.416919 22 H 4.453165 3.181228 2.123100 2.543776 2.216284 23 H 2.085770 1.088573 2.100804 3.293278 3.682316 6 7 8 9 10 6 H 0.000000 7 H 1.767818 0.000000 8 C 4.066817 5.223037 0.000000 9 O 4.813599 5.983197 1.215477 0.000000 10 O 4.727585 5.895055 1.360184 2.260673 0.000000 11 C 6.078149 7.315353 2.376493 2.661039 1.442300 12 C 6.889428 8.081899 3.652776 4.145497 2.387424 13 H 7.905272 9.137332 4.494505 4.768792 3.340864 14 H 7.034292 8.028860 3.941973 4.578015 2.650155 15 H 6.629780 7.909667 3.941166 4.571636 2.654637 16 H 6.190899 7.597801 2.633506 2.604042 2.070940 17 H 6.626676 7.728242 2.640212 2.618375 2.070749 18 H 2.608692 3.475556 2.187965 3.313047 2.473723 19 C 3.373820 2.925044 4.800047 5.029131 5.938176 20 H 4.006278 3.130746 5.378629 5.693728 6.413481 21 H 4.070919 3.933693 4.615819 4.591169 5.862998 22 H 3.519672 2.986938 5.593803 5.781958 6.748283 23 H 3.452295 4.162609 2.592786 2.524189 3.916186 11 12 13 14 15 11 C 0.000000 12 C 1.513868 0.000000 13 H 2.145663 1.092549 0.000000 14 H 2.160932 1.091666 1.770153 0.000000 15 H 2.161108 1.091666 1.770159 1.770433 0.000000 16 H 1.091752 2.172614 2.512730 3.079185 2.521360 17 H 1.091730 2.171956 2.508837 2.523346 3.078849 18 H 3.915310 4.637499 5.689751 4.597635 4.601828 19 C 7.154155 8.312168 9.235385 8.321262 8.478971 20 H 7.654736 8.731880 9.673883 8.608776 8.945326 21 H 6.932796 8.206903 9.050907 8.268885 8.481312 22 H 7.968747 9.134769 10.061510 9.208111 9.221175 23 H 4.907676 6.239526 7.048913 6.444761 6.504177 16 17 18 19 20 16 H 0.000000 17 H 1.761215 0.000000 18 H 4.377531 4.380067 0.000000 19 C 7.371733 7.196867 4.123616 0.000000 20 H 8.001848 7.632136 4.505042 1.093383 0.000000 21 H 7.096036 6.847526 4.450006 1.091841 1.764525 22 H 8.089486 8.080731 4.866199 1.093876 1.771397 23 H 4.986846 4.914667 3.068236 2.554047 3.345338 21 22 23 21 H 0.000000 22 H 1.773560 0.000000 23 H 2.128595 3.284171 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8897652 0.4688459 0.4347292 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5797260208 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.003700 0.018616 0.006185 Rot= 0.999998 -0.000985 0.000717 -0.001412 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 Symmetry not 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) = -479.910714992 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970504 0.009323516 0.003111111 2 6 -0.000183727 -0.015418997 -0.001515929 3 7 0.008820137 0.014338607 0.000991787 4 6 -0.004464631 -0.008483613 -0.002465723 5 1 0.000373657 0.000526056 -0.000555266 6 1 -0.000005182 -0.000549763 -0.000328847 7 1 0.000350396 -0.000104996 0.000642235 8 6 0.000454432 0.000365840 -0.001437810 9 8 -0.000795339 -0.000384919 0.000720274 10 8 0.000108632 0.000095663 0.000176733 11 6 0.000050161 -0.000046493 -0.000159928 12 6 -0.000045610 -0.000007440 0.000019079 13 1 0.000037699 0.000025305 0.000023073 14 1 0.000014171 0.000000211 -0.000011810 15 1 -0.000007433 -0.000004377 0.000015829 16 1 -0.000002374 0.000007237 0.000047134 17 1 0.000004376 -0.000032310 0.000009008 18 1 -0.000038589 0.000075388 0.000178696 19 6 -0.002963685 0.000661296 0.000043215 20 1 0.000127399 -0.000221871 0.000657563 21 1 -0.000719511 -0.000245416 0.000085721 22 1 -0.000024908 0.000626095 0.000002149 23 1 -0.000119568 -0.000545019 -0.000248292 ------------------------------------------------------------------- Cartesian Forces: Max 0.015418997 RMS 0.003267262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009115315 RMS 0.001549459 Search for a local minimum. Step number 12 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -8.10D-04 DEPred=-6.72D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.5145D-01 Trust test= 1.20D+00 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00241 0.00277 0.00464 0.00733 Eigenvalues --- 0.01019 0.01850 0.02098 0.02251 0.02835 Eigenvalues --- 0.05330 0.05562 0.05680 0.05774 0.06847 Eigenvalues --- 0.07178 0.07385 0.07438 0.07867 0.10897 Eigenvalues --- 0.11985 0.12149 0.12963 0.13612 0.14030 Eigenvalues --- 0.15866 0.15891 0.16011 0.16275 0.17713 Eigenvalues --- 0.17882 0.18419 0.19326 0.20208 0.21069 Eigenvalues --- 0.21864 0.22787 0.26409 0.28290 0.29172 Eigenvalues --- 0.30485 0.31953 0.32982 0.33581 0.34321 Eigenvalues --- 0.34519 0.34555 0.34616 0.34676 0.34703 Eigenvalues --- 0.34755 0.34954 0.35196 0.35430 0.36224 Eigenvalues --- 0.36569 0.37870 0.40333 0.46091 0.49688 Eigenvalues --- 0.63851 0.892971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06257052D-03 EMin= 1.65313786D-03 Quartic linear search produced a step of 0.37942. Iteration 1 RMS(Cart)= 0.08276842 RMS(Int)= 0.00814358 Iteration 2 RMS(Cart)= 0.01065406 RMS(Int)= 0.00015181 Iteration 3 RMS(Cart)= 0.00014177 RMS(Int)= 0.00010181 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010181 Iteration 1 RMS(Cart)= 0.00005602 RMS(Int)= 0.00001903 Iteration 2 RMS(Cart)= 0.00003014 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000873 RMS(Int)= 0.00002575 Iteration 5 RMS(Cart)= 0.00000469 RMS(Int)= 0.00002677 Iteration 6 RMS(Cart)= 0.00000253 RMS(Int)= 0.00002733 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002764 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54766 -0.00102 -0.00060 -0.00405 -0.00465 2.54301 R2 2.75996 0.00060 0.00217 0.00412 0.00629 2.76625 R3 2.04440 0.00010 -0.00035 0.00056 0.00021 2.04461 R4 2.61001 -0.00186 -0.00367 0.00598 0.00230 2.61231 R5 2.05710 -0.00005 0.00092 -0.00389 -0.00297 2.05413 R6 2.77617 -0.00451 -0.00276 -0.00328 -0.00605 2.77012 R7 2.76897 -0.00338 -0.00383 0.00011 -0.00372 2.76526 R8 2.07035 0.00033 -0.00017 0.00346 0.00329 2.07364 R9 2.05717 -0.00013 -0.00165 -0.00265 -0.00429 2.05288 R10 2.06573 0.00039 0.00197 0.00121 0.00319 2.06892 R11 2.29692 -0.00114 -0.00111 -0.00190 -0.00301 2.29391 R12 2.57038 -0.00019 -0.00030 -0.00156 -0.00186 2.56851 R13 2.72555 0.00004 0.00128 0.00092 0.00220 2.72775 R14 2.86080 -0.00001 -0.00031 -0.00022 -0.00052 2.86027 R15 2.06311 -0.00000 0.00005 0.00007 0.00012 2.06323 R16 2.06307 0.00002 -0.00040 -0.00005 -0.00045 2.06262 R17 2.06462 -0.00003 0.00004 -0.00010 -0.00006 2.06456 R18 2.06295 -0.00001 0.00003 0.00005 0.00008 2.06303 R19 2.06295 0.00001 -0.00023 -0.00001 -0.00025 2.06271 R20 2.06619 0.00044 0.00045 0.00110 0.00155 2.06775 R21 2.06328 -0.00050 0.00027 -0.00398 -0.00371 2.05957 R22 2.06713 0.00037 0.00084 0.00238 0.00322 2.07034 A1 2.08853 0.00031 0.00043 -0.00029 0.00013 2.08866 A2 2.13507 -0.00028 0.00162 0.00146 0.00307 2.13814 A3 2.05954 -0.00002 -0.00207 -0.00117 -0.00325 2.05629 A4 2.20003 -0.00034 0.00043 -0.00361 -0.00339 2.19664 A5 2.04792 0.00065 -0.00300 -0.00212 -0.00531 2.04261 A6 2.02555 0.00027 0.00059 0.00495 0.00530 2.03085 A7 2.08992 -0.00138 0.00692 -0.00801 -0.00152 2.08840 A8 2.03122 0.00110 -0.00894 0.01187 0.00239 2.03361 A9 2.00560 0.00153 0.00463 -0.03167 -0.02718 1.97843 A10 1.92708 -0.00063 0.00107 0.00518 0.00624 1.93332 A11 1.91526 -0.00067 -0.00003 0.00077 0.00073 1.91599 A12 1.94468 0.00045 0.00055 -0.00968 -0.00912 1.93556 A13 1.89810 0.00038 -0.00022 0.00148 0.00124 1.89934 A14 1.88840 0.00021 -0.00145 0.00082 -0.00062 1.88777 A15 1.88925 0.00030 0.00003 0.00159 0.00161 1.89086 A16 2.20777 -0.00008 0.00008 -0.00062 -0.00054 2.20723 A17 1.93488 0.00002 -0.00130 0.00035 -0.00096 1.93392 A18 2.14038 0.00006 0.00122 0.00031 0.00153 2.14191 A19 2.02385 -0.00011 -0.00030 -0.00068 -0.00098 2.02286 A20 1.87974 -0.00001 -0.00015 -0.00012 -0.00028 1.87946 A21 1.89950 -0.00004 -0.00024 -0.00079 -0.00103 1.89847 A22 1.89926 0.00001 -0.00067 -0.00022 -0.00089 1.89837 A23 1.95420 0.00001 0.00067 0.00032 0.00099 1.95519 A24 1.95329 0.00001 -0.00017 0.00012 -0.00005 1.95325 A25 1.87678 0.00002 0.00051 0.00064 0.00115 1.87794 A26 1.91569 -0.00006 -0.00003 -0.00056 -0.00059 1.91510 A27 1.93783 -0.00000 -0.00044 0.00009 -0.00035 1.93748 A28 1.93808 0.00001 0.00037 0.00006 0.00043 1.93851 A29 1.88977 0.00003 -0.00019 0.00013 -0.00006 1.88971 A30 1.88978 0.00002 0.00019 0.00013 0.00032 1.89010 A31 1.89133 0.00000 0.00011 0.00016 0.00027 1.89160 A32 1.93217 0.00050 -0.00378 -0.00290 -0.00672 1.92545 A33 1.92669 -0.00061 -0.00366 -0.00060 -0.00429 1.92239 A34 1.94238 -0.00048 0.00721 -0.00082 0.00641 1.94879 A35 1.87974 0.00019 -0.00181 0.00371 0.00183 1.88156 A36 1.88786 0.00003 0.00310 0.00176 0.00486 1.89273 A37 1.89320 0.00039 -0.00109 -0.00093 -0.00200 1.89120 D1 -3.11935 -0.00223 0.01505 0.02045 0.03536 -3.08399 D2 -0.13340 0.00249 -0.00385 0.01457 0.01084 -0.12256 D3 0.03340 -0.00223 0.01909 0.02057 0.03954 0.07294 D4 3.01935 0.00249 0.00019 0.01469 0.01502 3.03436 D5 -0.02290 0.00005 -0.01026 0.01006 -0.00021 -0.02311 D6 3.10003 0.00003 -0.01012 0.01243 0.00231 3.10233 D7 3.10802 0.00004 -0.01413 0.00996 -0.00415 3.10387 D8 -0.05224 0.00002 -0.01399 0.01234 -0.00164 -0.05388 D9 -1.04720 0.00912 -0.00000 0.00000 -0.00000 -1.04720 D10 2.69508 0.00643 -0.00590 0.05845 0.05286 2.74795 D11 2.24828 0.00441 0.01888 0.00636 0.02520 2.27349 D12 -0.29262 0.00173 0.01298 0.06481 0.07807 -0.21455 D13 -1.86376 -0.00057 0.03063 0.19304 0.22346 -1.64030 D14 0.22827 -0.00092 0.03101 0.19861 0.22942 0.45770 D15 2.32045 -0.00070 0.03138 0.19492 0.22611 2.54656 D16 0.68549 0.00196 0.03183 0.14949 0.18151 0.86700 D17 2.77753 0.00160 0.03221 0.15506 0.18747 2.96500 D18 -1.41348 0.00182 0.03258 0.15137 0.18416 -1.22932 D19 -2.01461 0.00034 0.00059 -0.14511 -0.14447 -2.15908 D20 0.06514 0.00051 -0.00655 -0.14272 -0.14915 -0.08401 D21 2.16838 0.00028 -0.00557 -0.14484 -0.15034 2.01804 D22 1.69872 -0.00122 -0.00611 -0.09674 -0.10296 1.59576 D23 -2.50471 -0.00105 -0.01326 -0.09435 -0.10765 -2.61236 D24 -0.40147 -0.00128 -0.01228 -0.09647 -0.10883 -0.51030 D25 -3.12149 0.00005 -0.00001 -0.00107 -0.00108 -3.12257 D26 0.00228 0.00003 0.00011 0.00118 0.00130 0.00358 D27 -3.13373 0.00002 -0.00423 0.00191 -0.00231 -3.13604 D28 -1.01169 0.00000 -0.00365 0.00176 -0.00189 -1.01358 D29 1.02866 0.00001 -0.00354 0.00196 -0.00158 1.02709 D30 -3.13685 -0.00003 0.00783 -0.00370 0.00413 -3.13272 D31 -1.04809 -0.00004 0.00730 -0.00384 0.00345 -1.04464 D32 1.05741 -0.00003 0.00739 -0.00354 0.00385 1.06126 D33 1.05871 0.00002 0.00783 -0.00284 0.00498 1.06369 D34 -3.13572 0.00001 0.00729 -0.00298 0.00431 -3.13142 D35 -1.03022 0.00002 0.00738 -0.00268 0.00470 -1.02552 D36 -1.05006 -0.00002 0.00681 -0.00398 0.00283 -1.04724 D37 1.03869 -0.00002 0.00627 -0.00412 0.00215 1.04084 D38 -3.13899 -0.00001 0.00636 -0.00382 0.00254 -3.13644 Item Value Threshold Converged? Maximum Force 0.004512 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.425067 0.001800 NO RMS Displacement 0.087856 0.001200 NO Predicted change in Energy=-7.894765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238723 -0.105571 0.109263 2 6 0 0.950994 -0.003587 0.729822 3 7 0 1.197808 -0.289365 2.059627 4 6 0 0.485720 0.451531 3.105007 5 1 0 1.077330 1.311118 3.444463 6 1 0 -0.464268 0.810295 2.719087 7 1 0 0.286273 -0.188620 3.970495 8 6 0 -0.332512 0.163552 -1.326563 9 8 0 0.574558 0.505284 -2.057288 10 8 0 -1.599776 -0.039479 -1.774047 11 6 0 -1.811242 0.171743 -3.186226 12 6 0 -3.272384 -0.095213 -3.477356 13 1 0 -3.468040 0.046750 -4.542793 14 1 0 -3.543421 -1.119176 -3.213029 15 1 0 -3.915012 0.586457 -2.917171 16 1 0 -1.524530 1.195389 -3.435231 17 1 0 -1.155555 -0.499501 -3.743771 18 1 0 -1.147591 -0.368587 0.634069 19 6 0 2.581720 -0.606658 2.413735 20 1 0 2.634739 -1.585681 2.899519 21 1 0 3.199180 -0.645942 1.516498 22 1 0 3.006860 0.140692 3.092718 23 1 0 1.822619 0.164569 0.102478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345706 0.000000 3 N 2.429264 1.382377 0.000000 4 C 3.132038 2.462745 1.465884 0.000000 5 H 3.855200 3.018888 2.119867 1.097325 0.000000 6 H 2.775042 2.573430 2.099199 1.086335 1.775815 7 H 3.897644 3.313314 2.119543 1.094825 1.775301 8 C 1.463837 2.429824 3.743434 4.515667 5.105610 9 O 2.393431 2.858083 4.238973 5.163339 5.583137 10 O 2.324583 3.574504 4.752470 5.328748 6.018626 11 C 3.661962 4.795428 6.065145 6.703278 7.321753 12 C 4.697557 5.962019 7.118883 7.599328 8.295141 13 H 5.665096 6.879744 8.091667 8.618870 9.276599 14 H 4.794376 6.081972 7.139239 7.656284 8.460489 15 H 4.811788 6.109561 7.188638 7.459979 8.119052 16 H 3.988638 4.991336 6.309444 6.882525 7.356172 17 H 3.980154 4.969559 6.265931 7.106617 7.741758 18 H 1.081961 2.132241 2.745794 3.073408 3.958535 19 C 3.676490 2.420438 1.463311 2.447618 2.646404 20 H 4.270017 3.169480 2.109651 2.968289 3.333757 21 H 3.753864 2.466945 2.104193 3.330266 3.471222 22 H 4.415366 3.135390 2.127180 2.540259 2.284011 23 H 2.078980 1.086999 2.104014 3.299216 3.610941 6 7 8 9 10 6 H 0.000000 7 H 1.768378 0.000000 8 C 4.099136 5.344693 0.000000 9 O 4.897545 6.074436 1.213884 0.000000 10 O 4.711660 6.048072 1.359198 2.259362 0.000000 11 C 6.090551 7.466464 2.375933 2.660412 1.443462 12 C 6.863043 8.254892 3.651810 4.144412 2.387883 13 H 7.895603 9.307327 4.493252 4.767661 3.341228 14 H 6.956582 8.193625 3.938792 4.575189 2.648428 15 H 6.612499 8.105028 3.942485 4.571895 2.656849 16 H 6.256843 7.748501 2.632883 2.604063 2.071255 17 H 6.630382 7.854005 2.638168 2.616697 2.070934 18 H 2.490781 3.635944 2.188973 3.312529 2.472206 19 C 3.373282 2.804877 4.803728 5.025451 5.945091 20 H 3.921365 2.934973 5.451988 5.760766 6.493387 21 H 4.121613 3.836180 4.605554 4.581038 5.850253 22 H 3.554813 2.877591 5.539131 5.707151 6.703652 23 H 3.534608 4.176919 2.585876 2.517605 3.908423 11 12 13 14 15 11 C 0.000000 12 C 1.513591 0.000000 13 H 2.144966 1.092516 0.000000 14 H 2.160471 1.091710 1.770125 0.000000 15 H 2.161070 1.091537 1.770230 1.770535 0.000000 16 H 1.091814 2.173113 2.514616 3.079368 2.520632 17 H 1.091490 2.171495 2.506874 2.523409 3.078503 18 H 3.914977 4.636086 5.688312 4.593860 4.602394 19 C 7.159860 8.320881 9.242285 8.333096 8.488204 20 H 7.738966 8.819305 9.762006 8.703478 9.025038 21 H 6.920156 8.192864 9.035854 8.249548 8.472778 22 H 7.914557 9.091227 10.011702 9.179100 9.177678 23 H 4.901079 6.232316 7.041556 6.437001 6.497437 16 17 18 19 20 16 H 0.000000 17 H 1.761815 0.000000 18 H 4.375764 4.379804 0.000000 19 C 7.370147 7.203720 4.139039 0.000000 20 H 8.072357 7.725245 4.573795 1.094205 0.000000 21 H 7.086859 6.830490 4.444100 1.089878 1.764781 22 H 8.016233 8.029515 4.854253 1.095578 1.776559 23 H 4.978091 4.909597 3.064146 2.552045 3.397993 21 22 23 21 H 0.000000 22 H 1.772074 0.000000 23 H 2.133378 3.216291 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9178962 0.4690610 0.4338037 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.8050027022 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000257 -0.008636 -0.002961 Rot= 0.999998 -0.000067 0.000514 0.001971 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 Symmetry not 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) = -479.911758030 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003246358 0.009857445 -0.000044226 2 6 -0.000235934 -0.016684540 -0.000740186 3 7 0.009033098 0.013766462 0.002178140 4 6 -0.004546557 -0.007842283 -0.001075422 5 1 0.000139968 0.000443691 -0.000538043 6 1 -0.001071691 0.000150922 -0.000074699 7 1 0.000565654 0.000408220 -0.001120169 8 6 -0.000493558 0.000213090 0.002162737 9 8 0.000850042 0.000072913 -0.000667132 10 8 -0.000376565 0.000041583 -0.000532052 11 6 0.000095288 -0.000072129 0.000445962 12 6 -0.000034736 -0.000063391 -0.000054745 13 1 -0.000024748 0.000047780 0.000006565 14 1 0.000008774 0.000032788 -0.000027161 15 1 -0.000055425 0.000029177 0.000052539 16 1 -0.000042636 -0.000092918 -0.000026255 17 1 0.000092925 -0.000039099 -0.000089905 18 1 0.000097191 -0.000460207 0.000025162 19 6 -0.001575581 -0.000234665 -0.000501447 20 1 0.000294855 0.000737159 0.000745442 21 1 -0.000059599 -0.000755701 -0.000173797 22 1 -0.000148203 0.000373694 0.000030233 23 1 0.000733796 0.000070011 0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016684540 RMS 0.003322374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009218719 RMS 0.001503830 Search for a local minimum. Step number 13 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.04D-03 DEPred=-7.89D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D+00 1.8239D+00 Trust test= 1.32D+00 RLast= 6.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00241 0.00278 0.00453 0.00746 Eigenvalues --- 0.01031 0.01925 0.02131 0.02283 0.03227 Eigenvalues --- 0.05330 0.05566 0.05680 0.05778 0.06928 Eigenvalues --- 0.07201 0.07403 0.07474 0.07862 0.10924 Eigenvalues --- 0.11974 0.12341 0.12976 0.13613 0.14117 Eigenvalues --- 0.15857 0.15871 0.16012 0.16274 0.17780 Eigenvalues --- 0.18083 0.18506 0.19651 0.20325 0.21021 Eigenvalues --- 0.21824 0.22782 0.26508 0.28291 0.29503 Eigenvalues --- 0.30438 0.32711 0.32928 0.33615 0.34514 Eigenvalues --- 0.34541 0.34570 0.34637 0.34671 0.34710 Eigenvalues --- 0.34811 0.35031 0.35247 0.35810 0.36239 Eigenvalues --- 0.36806 0.37822 0.39680 0.45870 0.49840 Eigenvalues --- 0.65791 0.906091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-1.44938293D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.12943530 RMS(Int)= 0.10814535 Iteration 2 RMS(Cart)= 0.09778748 RMS(Int)= 0.04360061 Iteration 3 RMS(Cart)= 0.06747661 RMS(Int)= 0.00515676 Iteration 4 RMS(Cart)= 0.00531095 RMS(Int)= 0.00116563 Iteration 5 RMS(Cart)= 0.00002698 RMS(Int)= 0.00116545 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116545 Iteration 1 RMS(Cart)= 0.00020650 RMS(Int)= 0.00006880 Iteration 2 RMS(Cart)= 0.00010880 RMS(Int)= 0.00007690 Iteration 3 RMS(Cart)= 0.00005733 RMS(Int)= 0.00008652 Iteration 4 RMS(Cart)= 0.00003021 RMS(Int)= 0.00009261 Iteration 5 RMS(Cart)= 0.00001592 RMS(Int)= 0.00009605 Iteration 6 RMS(Cart)= 0.00000839 RMS(Int)= 0.00009791 Iteration 7 RMS(Cart)= 0.00000442 RMS(Int)= 0.00009891 Iteration 8 RMS(Cart)= 0.00000233 RMS(Int)= 0.00009944 Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00009972 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00009987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54301 0.00147 -0.00930 0.00371 -0.00559 2.53743 R2 2.76625 -0.00122 0.01259 -0.00585 0.00673 2.77298 R3 2.04461 0.00004 0.00042 -0.00010 0.00032 2.04492 R4 2.61231 -0.00150 0.00461 0.00992 0.01453 2.62684 R5 2.05413 0.00059 -0.00595 0.00220 -0.00375 2.05038 R6 2.77012 -0.00307 -0.01210 -0.00220 -0.01429 2.75583 R7 2.76526 -0.00141 -0.00744 0.00386 -0.00357 2.76169 R8 2.07364 0.00026 0.00658 0.00228 0.00887 2.08251 R9 2.05288 0.00101 -0.00859 0.00289 -0.00569 2.04718 R10 2.06892 -0.00123 0.00637 -0.00644 -0.00006 2.06885 R11 2.29391 0.00106 -0.00602 0.00173 -0.00429 2.28962 R12 2.56851 0.00041 -0.00373 0.00299 -0.00074 2.56777 R13 2.72775 -0.00033 0.00439 -0.00305 0.00134 2.72909 R14 2.86027 0.00010 -0.00105 0.00068 -0.00037 2.85991 R15 2.06323 -0.00009 0.00024 0.00014 0.00038 2.06361 R16 2.06262 0.00013 -0.00091 0.00038 -0.00053 2.06209 R17 2.06456 0.00000 -0.00013 0.00008 -0.00004 2.06451 R18 2.06303 -0.00004 0.00017 0.00000 0.00017 2.06320 R19 2.06271 0.00008 -0.00049 0.00001 -0.00048 2.06223 R20 2.06775 -0.00031 0.00311 -0.00378 -0.00067 2.06708 R21 2.05957 0.00014 -0.00742 -0.00181 -0.00923 2.05034 R22 2.07034 0.00022 0.00644 0.00327 0.00971 2.08005 A1 2.08866 -0.00004 0.00026 -0.00157 -0.00131 2.08736 A2 2.13814 -0.00008 0.00615 0.00355 0.00969 2.14783 A3 2.05629 0.00013 -0.00650 -0.00192 -0.00843 2.04786 A4 2.19664 0.00152 -0.00678 0.01459 0.00762 2.20426 A5 2.04261 0.00051 -0.01063 -0.00514 -0.01589 2.02672 A6 2.03085 -0.00124 0.01061 -0.00497 0.00537 2.03623 A7 2.08840 -0.00210 -0.00303 -0.02890 -0.03779 2.05062 A8 2.03361 0.00047 0.00478 -0.01048 -0.01318 2.02043 A9 1.97843 0.00292 -0.05435 -0.00516 -0.06380 1.91463 A10 1.93332 -0.00043 0.01249 0.00281 0.01517 1.94849 A11 1.91599 0.00047 0.00145 0.01248 0.01378 1.92977 A12 1.93556 -0.00063 -0.01825 -0.01873 -0.03694 1.89862 A13 1.89934 -0.00001 0.00249 0.00177 0.00396 1.90330 A14 1.88777 0.00055 -0.00125 0.00338 0.00220 1.88998 A15 1.89086 0.00007 0.00322 -0.00165 0.00158 1.89244 A16 2.20723 -0.00005 -0.00108 0.00343 0.00235 2.20958 A17 1.93392 0.00006 -0.00191 -0.00184 -0.00376 1.93016 A18 2.14191 -0.00001 0.00306 -0.00160 0.00146 2.14337 A19 2.02286 0.00014 -0.00197 -0.00024 -0.00220 2.02066 A20 1.87946 -0.00002 -0.00055 0.00056 0.00000 1.87947 A21 1.89847 0.00001 -0.00205 0.00149 -0.00056 1.89791 A22 1.89837 0.00004 -0.00178 0.00080 -0.00098 1.89738 A23 1.95519 -0.00006 0.00198 -0.00111 0.00086 1.95605 A24 1.95325 0.00004 -0.00009 -0.00066 -0.00076 1.95249 A25 1.87794 -0.00002 0.00230 -0.00094 0.00136 1.87929 A26 1.91510 0.00002 -0.00118 0.00015 -0.00103 1.91407 A27 1.93748 0.00001 -0.00070 -0.00051 -0.00121 1.93627 A28 1.93851 0.00001 0.00086 0.00034 0.00120 1.93970 A29 1.88971 -0.00000 -0.00012 -0.00006 -0.00018 1.88953 A30 1.89010 -0.00002 0.00063 0.00017 0.00080 1.89090 A31 1.89160 -0.00001 0.00054 -0.00008 0.00045 1.89205 A32 1.92545 0.00064 -0.01343 -0.00706 -0.02055 1.90490 A33 1.92239 0.00016 -0.00859 -0.00127 -0.00994 1.91245 A34 1.94879 -0.00065 0.01282 0.00443 0.01731 1.96610 A35 1.88156 -0.00015 0.00365 0.00322 0.00665 1.88821 A36 1.89273 -0.00035 0.00972 -0.00348 0.00634 1.89906 A37 1.89120 0.00036 -0.00400 0.00431 0.00035 1.89154 D1 -3.08399 -0.00291 0.07072 -0.02108 0.04926 -3.03473 D2 -0.12256 0.00233 0.02168 0.00881 0.03084 -0.09172 D3 0.07294 -0.00294 0.07908 -0.02626 0.05247 0.12540 D4 3.03436 0.00230 0.03003 0.00363 0.03404 3.06841 D5 -0.02311 0.00017 -0.00042 0.02135 0.02092 -0.00219 D6 3.10233 -0.00006 0.00461 0.02036 0.02496 3.12729 D7 3.10387 0.00020 -0.00831 0.02634 0.01805 3.12192 D8 -0.05388 -0.00004 -0.00328 0.02535 0.02208 -0.03179 D9 -1.04720 0.00922 -0.00000 0.00000 0.00000 -1.04720 D10 2.74795 0.00610 0.10573 0.07187 0.17887 2.92681 D11 2.27349 0.00385 0.05041 -0.02967 0.02045 2.29393 D12 -0.21455 0.00073 0.15614 0.04219 0.19932 -0.01524 D13 -1.64030 -0.00079 0.44692 0.16593 0.61094 -1.02936 D14 0.45770 -0.00078 0.45884 0.17802 0.63522 1.09291 D15 2.54656 -0.00078 0.45221 0.17218 0.62266 -3.11397 D16 0.86700 0.00145 0.36302 0.09469 0.45933 1.32633 D17 2.96500 0.00147 0.37494 0.10678 0.48360 -2.83458 D18 -1.22932 0.00146 0.36831 0.10094 0.47104 -0.75828 D19 -2.15908 -0.00027 -0.28893 -0.21209 -0.50049 -2.65957 D20 -0.08401 0.00003 -0.29830 -0.21332 -0.51085 -0.59486 D21 2.01804 0.00017 -0.30067 -0.20582 -0.50581 1.51224 D22 1.59576 -0.00141 -0.20593 -0.13604 -0.34276 1.25300 D23 -2.61236 -0.00110 -0.21530 -0.13727 -0.35312 -2.96548 D24 -0.51030 -0.00097 -0.21767 -0.12977 -0.34808 -0.85838 D25 -3.12257 0.00016 -0.00216 -0.00068 -0.00285 -3.12542 D26 0.00358 -0.00007 0.00259 -0.00157 0.00102 0.00460 D27 -3.13604 0.00006 -0.00463 -0.00653 -0.01115 3.13599 D28 -1.01358 -0.00001 -0.00377 -0.00667 -0.01044 -1.02402 D29 1.02709 -0.00001 -0.00315 -0.00652 -0.00967 1.01741 D30 -3.13272 -0.00006 0.00826 0.00877 0.01703 -3.11569 D31 -1.04464 -0.00004 0.00691 0.00847 0.01538 -1.02926 D32 1.06126 -0.00005 0.00769 0.00825 0.01594 1.07720 D33 1.06369 -0.00003 0.00997 0.00724 0.01720 1.08089 D34 -3.13142 -0.00001 0.00862 0.00694 0.01556 -3.11586 D35 -1.02552 -0.00002 0.00940 0.00671 0.01612 -1.00940 D36 -1.04724 0.00000 0.00565 0.00972 0.01537 -1.03186 D37 1.04084 0.00002 0.00430 0.00942 0.01372 1.05457 D38 -3.13644 0.00001 0.00509 0.00920 0.01429 -3.12216 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 1.213766 0.001800 NO RMS Displacement 0.260973 0.001200 NO Predicted change in Energy=-2.124846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250709 -0.141434 0.110523 2 6 0 0.935206 -0.080266 0.737291 3 7 0 1.183001 -0.413864 2.063787 4 6 0 0.462760 0.329875 3.090822 5 1 0 0.669131 1.410683 3.029928 6 1 0 -0.604540 0.167997 2.999974 7 1 0 0.784319 -0.026360 4.074825 8 6 0 -0.322212 0.117486 -1.332083 9 8 0 0.603358 0.395467 -2.062876 10 8 0 -1.599514 -0.009991 -1.777736 11 6 0 -1.794936 0.201616 -3.192893 12 6 0 -3.266788 0.008887 -3.487648 13 1 0 -3.447252 0.136071 -4.557601 14 1 0 -3.593996 -0.992851 -3.202192 15 1 0 -3.874809 0.736848 -2.947941 16 1 0 -1.453603 1.207120 -3.447750 17 1 0 -1.174092 -0.508148 -3.742009 18 1 0 -1.178629 -0.359447 0.622806 19 6 0 2.591118 -0.531342 2.436825 20 1 0 2.683984 -1.233508 3.270400 21 1 0 3.157671 -0.923725 1.598813 22 1 0 3.032811 0.432201 2.733585 23 1 0 1.802469 0.076685 0.104456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342749 0.000000 3 N 2.438233 1.390065 0.000000 4 C 3.100541 2.435268 1.458320 0.000000 5 H 3.431923 2.747710 2.127549 1.102017 0.000000 6 H 2.927434 2.748124 2.100074 1.083322 1.779720 7 H 4.098807 3.341378 2.086476 1.094791 1.780498 8 C 1.467400 2.429509 3.752323 4.497041 4.656421 9 O 2.396112 2.859612 4.245038 5.156032 5.193422 10 O 2.324236 3.571429 4.760546 5.298239 5.502608 11 C 3.662633 4.793692 6.072858 6.678227 6.801247 12 C 4.697463 5.959430 7.127255 7.568938 7.741788 13 H 5.664475 6.876672 8.098422 8.592096 8.725814 14 H 4.782945 6.071738 7.133404 7.603216 7.924048 15 H 4.822829 6.114316 7.212697 7.446260 7.538989 16 H 3.990847 4.987819 6.321100 6.869856 6.819659 17 H 3.978583 4.969542 6.266741 7.075956 7.275886 18 H 1.082128 2.135264 2.767072 3.043095 3.513092 19 C 3.693195 2.415353 1.461421 2.387324 2.795937 20 H 4.448581 3.287071 2.093008 2.722178 3.333048 21 H 3.800531 2.528436 2.091765 3.325681 3.700052 22 H 4.241581 2.940707 2.141554 2.596777 2.575312 23 H 2.064740 1.085015 2.112665 3.282881 3.409163 6 7 8 9 10 6 H 0.000000 7 H 1.766921 0.000000 8 C 4.341540 5.520848 0.000000 9 O 5.209914 6.154840 1.211615 0.000000 10 O 4.883458 6.319446 1.358807 2.257952 0.000000 11 C 6.306327 7.715196 2.374575 2.658257 1.444173 12 C 7.014421 8.579260 3.650860 4.142155 2.388296 13 H 8.074587 9.615163 4.491123 4.764281 3.341125 14 H 6.982211 8.547440 3.928705 4.565440 2.640653 15 H 6.811456 8.462222 3.951652 4.577539 2.665355 16 H 6.585881 7.944741 2.635032 2.609165 2.071617 17 H 6.799698 8.072818 2.631514 2.606787 2.070632 18 H 2.501740 3.985041 2.186894 3.310326 2.462085 19 C 3.319404 2.490497 4.807612 5.005744 5.966215 20 H 3.584932 2.390195 5.660852 5.952008 6.732683 21 H 4.160450 3.545237 4.667318 4.655399 5.904811 22 H 3.656650 2.657992 5.280613 5.376767 6.481202 23 H 3.766438 4.100132 2.565069 2.497362 3.888914 11 12 13 14 15 11 C 0.000000 12 C 1.513397 0.000000 13 H 2.144031 1.092494 0.000000 14 H 2.159502 1.091801 1.770065 0.000000 15 H 2.161561 1.091284 1.770521 1.770694 0.000000 16 H 1.092016 2.173705 2.520625 3.079197 2.516586 17 H 1.091211 2.170576 2.499492 2.526316 3.078056 18 H 3.905660 4.625138 5.677041 4.567910 4.606677 19 C 7.174149 8.349029 9.264412 8.382549 8.509537 20 H 7.993401 9.089909 10.037200 9.020277 9.250288 21 H 6.982489 8.247152 9.091182 8.284891 8.537344 22 H 7.647447 8.863852 9.759113 9.009927 8.949176 23 H 4.881541 6.213306 7.021244 6.418697 6.479540 16 17 18 19 20 16 H 0.000000 17 H 1.762628 0.000000 18 H 4.370259 4.367349 0.000000 19 C 7.349166 7.235699 4.187029 0.000000 20 H 8.258924 8.036466 4.763772 1.093851 0.000000 21 H 7.160457 6.889213 4.480458 1.084994 1.764809 22 H 7.677064 7.779178 4.776853 1.100715 1.784500 23 H 4.949551 4.898698 3.057098 2.536061 3.537920 21 22 23 21 H 0.000000 22 H 1.772522 0.000000 23 H 2.251775 2.924457 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0049357 0.4703519 0.4326348 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.4910825594 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 off. 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-1704971/385257/Gau-439859.chk" B after Tr= -0.000342 -0.045575 -0.000859 Rot= 0.999981 -0.001287 0.001277 0.005916 Ang= -0.71 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 Symmetry not 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) = -479.912739674 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004720515 0.009590553 0.000038956 2 6 0.000947555 -0.019379394 -0.000681263 3 7 0.010122057 0.013951398 0.000608689 4 6 -0.005593171 -0.001434406 0.003526431 5 1 -0.000457734 -0.002262538 0.000307701 6 1 -0.004438795 0.000713586 0.000503295 7 1 -0.002503830 0.000247194 -0.002436243 8 6 -0.002602342 -0.000008355 0.004285156 9 8 0.002713344 0.000574734 -0.001656739 10 8 -0.000001813 0.000153769 -0.000836326 11 6 -0.000115270 -0.000140851 0.000595861 12 6 0.000043274 -0.000186519 -0.000145170 13 1 -0.000122987 0.000138804 0.000027530 14 1 0.000006223 0.000085435 -0.000096926 15 1 -0.000144377 0.000086672 0.000134034 16 1 -0.000083337 -0.000271589 -0.000059932 17 1 0.000224108 -0.000052115 -0.000165156 18 1 0.000380857 -0.000666932 0.000222374 19 6 0.002002342 -0.000683453 -0.002627291 20 1 0.000319292 0.001664404 -0.000729291 21 1 0.002123856 -0.001930341 -0.001495078 22 1 -0.000583238 -0.000731640 0.000038286 23 1 0.002484500 0.000541583 0.000641100 ------------------------------------------------------------------- Cartesian Forces: Max 0.019379394 RMS 0.003697312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011184892 RMS 0.002309896 Search for a local minimum. Step number 14 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.82D-04 DEPred=-2.12D-03 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.75D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00241 0.00278 0.00441 0.00743 Eigenvalues --- 0.01019 0.01926 0.02129 0.02284 0.03204 Eigenvalues --- 0.05324 0.05567 0.05678 0.05786 0.06894 Eigenvalues --- 0.07163 0.07438 0.07526 0.07869 0.10911 Eigenvalues --- 0.11742 0.11958 0.12967 0.13611 0.14079 Eigenvalues --- 0.15798 0.15863 0.16012 0.16271 0.17740 Eigenvalues --- 0.18110 0.18399 0.18958 0.20135 0.20880 Eigenvalues --- 0.21665 0.22785 0.26603 0.28289 0.29482 Eigenvalues --- 0.30440 0.32898 0.33218 0.33560 0.34510 Eigenvalues --- 0.34526 0.34563 0.34639 0.34673 0.34720 Eigenvalues --- 0.35019 0.35031 0.35356 0.35758 0.36259 Eigenvalues --- 0.37667 0.38843 0.39142 0.46261 0.50135 Eigenvalues --- 0.65772 0.905701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.01679094D-04 EMin= 1.49778560D-03 Quartic linear search produced a step of -0.27672. Iteration 1 RMS(Cart)= 0.05642474 RMS(Int)= 0.00374443 Iteration 2 RMS(Cart)= 0.00389269 RMS(Int)= 0.00025791 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00025764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025764 Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000333 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000357 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53743 0.00239 0.00155 0.00260 0.00415 2.54157 R2 2.77298 -0.00198 -0.00186 -0.00306 -0.00492 2.76806 R3 2.04492 -0.00009 -0.00009 0.00002 -0.00007 2.04486 R4 2.62684 -0.00431 -0.00402 -0.00164 -0.00566 2.62118 R5 2.05038 0.00169 0.00104 0.00272 0.00376 2.05414 R6 2.75583 0.00636 0.00396 0.00577 0.00972 2.76555 R7 2.76169 0.00263 0.00099 -0.00048 0.00051 2.76220 R8 2.08251 -0.00232 -0.00245 -0.00373 -0.00619 2.07632 R9 2.04718 0.00422 0.00158 0.00641 0.00798 2.05516 R10 2.06885 -0.00301 0.00002 -0.00432 -0.00430 2.06455 R11 2.28962 0.00320 0.00119 0.00100 0.00219 2.29181 R12 2.56777 0.00038 0.00020 0.00141 0.00162 2.56939 R13 2.72909 -0.00031 -0.00037 -0.00122 -0.00160 2.72750 R14 2.85991 0.00021 0.00010 0.00037 0.00047 2.86038 R15 2.06361 -0.00026 -0.00011 -0.00013 -0.00023 2.06338 R16 2.06209 0.00024 0.00015 0.00035 0.00050 2.06259 R17 2.06451 0.00001 0.00001 0.00000 0.00002 2.06453 R18 2.06320 -0.00011 -0.00005 -0.00009 -0.00014 2.06307 R19 2.06223 0.00020 0.00013 0.00018 0.00031 2.06254 R20 2.06708 -0.00160 0.00019 -0.00270 -0.00251 2.06456 R21 2.05034 0.00296 0.00255 0.00298 0.00553 2.05588 R22 2.08005 -0.00086 -0.00269 0.00088 -0.00181 2.07824 A1 2.08736 -0.00034 0.00036 0.00138 0.00174 2.08910 A2 2.14783 -0.00027 -0.00268 -0.00267 -0.00535 2.14248 A3 2.04786 0.00061 0.00233 0.00122 0.00355 2.05141 A4 2.20426 0.00028 -0.00211 0.00218 0.00008 2.20434 A5 2.02672 0.00267 0.00440 0.00380 0.00820 2.03492 A6 2.03623 -0.00204 -0.00149 -0.00567 -0.00715 2.02908 A7 2.05062 -0.00324 0.01046 -0.01545 -0.00374 2.04688 A8 2.02043 -0.00506 0.00365 -0.00856 -0.00326 2.01717 A9 1.91463 0.01061 0.01765 0.00895 0.02779 1.94242 A10 1.94849 -0.00018 -0.00420 -0.00363 -0.00779 1.94070 A11 1.92977 0.00184 -0.00381 0.00433 0.00054 1.93031 A12 1.89862 0.00066 0.01022 0.00228 0.01249 1.91110 A13 1.90330 -0.00104 -0.00110 -0.00137 -0.00241 1.90090 A14 1.88998 0.00011 -0.00061 0.00175 0.00115 1.89113 A15 1.89244 -0.00146 -0.00044 -0.00343 -0.00390 1.88854 A16 2.20958 -0.00068 -0.00065 0.00002 -0.00063 2.20895 A17 1.93016 0.00046 0.00104 0.00045 0.00149 1.93165 A18 2.14337 0.00021 -0.00040 -0.00048 -0.00088 2.14249 A19 2.02066 0.00079 0.00061 0.00039 0.00100 2.02165 A20 1.87947 -0.00001 -0.00000 0.00016 0.00016 1.87963 A21 1.89791 -0.00001 0.00016 -0.00004 0.00011 1.89802 A22 1.89738 0.00007 0.00027 0.00088 0.00116 1.89854 A23 1.95605 -0.00011 -0.00024 -0.00084 -0.00108 1.95497 A24 1.95249 0.00014 0.00021 0.00037 0.00058 1.95306 A25 1.87929 -0.00008 -0.00038 -0.00048 -0.00086 1.87844 A26 1.91407 0.00013 0.00028 0.00017 0.00045 1.91452 A27 1.93627 0.00004 0.00034 -0.00015 0.00018 1.93645 A28 1.93970 -0.00000 -0.00033 0.00016 -0.00017 1.93953 A29 1.88953 -0.00005 0.00005 0.00003 0.00008 1.88962 A30 1.89090 -0.00010 -0.00022 -0.00015 -0.00037 1.89053 A31 1.89205 -0.00004 -0.00013 -0.00007 -0.00020 1.89185 A32 1.90490 0.00043 0.00569 -0.00086 0.00483 1.90973 A33 1.91245 0.00146 0.00275 -0.00120 0.00156 1.91401 A34 1.96610 -0.00064 -0.00479 0.00234 -0.00247 1.96364 A35 1.88821 -0.00075 -0.00184 -0.00004 -0.00184 1.88637 A36 1.89906 -0.00059 -0.00175 -0.00261 -0.00438 1.89468 A37 1.89154 0.00005 -0.00010 0.00231 0.00221 1.89375 D1 -3.03473 -0.00335 -0.01363 -0.00852 -0.02214 -3.05686 D2 -0.09172 0.00202 -0.00853 -0.00724 -0.01577 -0.10750 D3 0.12540 -0.00332 -0.01452 -0.00424 -0.01876 0.10664 D4 3.06841 0.00205 -0.00942 -0.00296 -0.01240 3.05601 D5 -0.00219 0.00012 -0.00579 0.00740 0.00162 -0.00057 D6 3.12729 -0.00020 -0.00691 0.00632 -0.00058 3.12671 D7 3.12192 0.00008 -0.00499 0.00333 -0.00168 3.12024 D8 -0.03179 -0.00023 -0.00611 0.00225 -0.00387 -0.03566 D9 -1.04720 0.01118 -0.00000 0.00000 0.00000 -1.04720 D10 2.92681 0.00371 -0.04950 0.01293 -0.03663 2.89019 D11 2.29393 0.00531 -0.00566 -0.00224 -0.00788 2.28606 D12 -0.01524 -0.00216 -0.05515 0.01069 -0.04450 -0.05974 D13 -1.02936 -0.00082 -0.16906 0.01485 -0.15385 -1.18321 D14 1.09291 -0.00099 -0.17578 0.01364 -0.16183 0.93109 D15 -3.11397 -0.00128 -0.17230 0.01343 -0.15852 3.01070 D16 1.32633 -0.00026 -0.12710 -0.00427 -0.13169 1.19464 D17 -2.83458 -0.00043 -0.13382 -0.00548 -0.13967 -2.97425 D18 -0.75828 -0.00072 -0.13035 -0.00569 -0.13636 -0.89463 D19 -2.65957 -0.00017 0.13849 -0.10273 0.03573 -2.62384 D20 -0.59486 0.00004 0.14136 -0.10400 0.03729 -0.55757 D21 1.51224 0.00069 0.13997 -0.10036 0.03954 1.55178 D22 1.25300 -0.00145 0.09485 -0.08038 0.01455 1.26755 D23 -2.96548 -0.00124 0.09771 -0.08164 0.01611 -2.94937 D24 -0.85838 -0.00059 0.09632 -0.07800 0.01837 -0.84002 D25 -3.12542 0.00023 0.00079 0.00132 0.00211 -3.12331 D26 0.00460 -0.00008 -0.00028 0.00030 0.00001 0.00461 D27 3.13599 0.00015 0.00309 -0.00061 0.00248 3.13847 D28 -1.02402 0.00000 0.00289 -0.00155 0.00134 -1.02268 D29 1.01741 -0.00005 0.00268 -0.00166 0.00102 1.01843 D30 -3.11569 -0.00017 -0.00471 0.00201 -0.00270 -3.11840 D31 -1.02926 -0.00012 -0.00426 0.00207 -0.00219 -1.03145 D32 1.07720 -0.00014 -0.00441 0.00198 -0.00243 1.07477 D33 1.08089 -0.00009 -0.00476 0.00246 -0.00230 1.07859 D34 -3.11586 -0.00004 -0.00430 0.00251 -0.00179 -3.11765 D35 -1.00940 -0.00005 -0.00446 0.00243 -0.00203 -1.01143 D36 -1.03186 -0.00001 -0.00425 0.00342 -0.00084 -1.03270 D37 1.05457 0.00004 -0.00380 0.00347 -0.00032 1.05425 D38 -3.12216 0.00003 -0.00395 0.00339 -0.00056 -3.12272 Item Value Threshold Converged? Maximum Force 0.006693 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.278154 0.001800 NO RMS Displacement 0.056603 0.001200 NO Predicted change in Energy=-7.188753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245009 -0.149042 0.110848 2 6 0 0.941221 -0.073706 0.740178 3 7 0 1.189075 -0.395632 2.066409 4 6 0 0.455902 0.354453 3.086978 5 1 0 0.774693 1.405610 3.113032 6 1 0 -0.614002 0.315190 2.895878 7 1 0 0.643670 -0.086411 4.068798 8 6 0 -0.323082 0.126082 -1.325759 9 8 0 0.597754 0.429470 -2.054343 10 8 0 -1.598366 -0.020324 -1.773974 11 6 0 -1.798234 0.202590 -3.185910 12 6 0 -3.267183 -0.011047 -3.482000 13 1 0 -3.451348 0.126902 -4.549995 14 1 0 -3.577503 -1.021501 -3.208953 15 1 0 -3.886718 0.699862 -2.932411 16 1 0 -1.474703 1.216384 -3.430411 17 1 0 -1.165503 -0.489894 -3.743970 18 1 0 -1.166482 -0.388340 0.625190 19 6 0 2.597743 -0.544787 2.426892 20 1 0 2.689431 -1.264527 3.243696 21 1 0 3.155071 -0.928200 1.574862 22 1 0 3.053975 0.404342 2.743874 23 1 0 1.814346 0.092525 0.114397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344943 0.000000 3 N 2.437545 1.387068 0.000000 4 C 3.098731 2.434405 1.463465 0.000000 5 H 3.531266 2.801168 2.124053 1.098744 0.000000 6 H 2.847465 2.686448 2.108168 1.087546 1.778945 7 H 4.056974 3.341917 2.098248 1.092515 1.776734 8 C 1.464796 2.430323 3.750414 4.486782 4.748174 9 O 2.394364 2.860158 4.243944 5.143825 5.261741 10 O 2.323940 3.573977 4.760171 5.290495 5.616718 11 C 3.661252 4.795322 6.071963 6.667332 6.909694 12 C 4.696928 5.961658 7.126780 7.559525 7.863721 13 H 5.663939 6.879014 8.098356 8.581476 8.844008 14 H 4.784118 6.075592 7.137327 7.602655 8.049843 15 H 4.821214 6.115170 7.207773 7.430390 7.666433 16 H 3.989618 4.989472 6.317384 6.851753 6.921866 17 H 3.977828 4.971828 6.270042 7.071331 7.373992 18 H 1.082091 2.134157 2.761488 3.040439 3.629844 19 C 3.688077 2.410599 1.461691 2.414918 2.756510 20 H 4.435086 3.277483 2.095722 2.763025 3.288301 21 H 3.782984 2.515549 2.095325 3.349209 3.671353 22 H 4.257036 2.950773 2.139338 2.621105 2.516733 23 H 2.073478 1.087006 2.107039 3.278752 3.434659 6 7 8 9 10 6 H 0.000000 7 H 1.766002 0.000000 8 C 4.235872 5.484615 0.000000 9 O 5.097657 6.145006 1.212773 0.000000 10 O 4.784252 6.258521 1.359662 2.259172 0.000000 11 C 6.197034 7.660104 2.375308 2.659450 1.443329 12 C 6.915427 8.503823 3.651837 4.143669 2.387967 13 H 7.970383 9.544541 4.492410 4.766030 3.340884 14 H 6.916506 8.465126 3.931238 4.568502 2.641686 15 H 6.695341 8.376131 3.950957 4.577620 2.664057 16 H 6.447859 7.900817 2.635252 2.609190 2.070874 17 H 6.711177 8.029648 2.633789 2.609433 2.070929 18 H 2.440536 3.902083 2.186813 3.310776 2.465349 19 C 3.357799 2.593138 4.802465 5.003060 5.960677 20 H 3.678200 2.500778 5.647029 5.942555 6.716417 21 H 4.182943 3.638057 4.650016 4.642658 5.885074 22 H 3.672208 2.793892 5.295645 5.390413 6.498890 23 H 3.699067 4.127928 2.577551 2.509395 3.901958 11 12 13 14 15 11 C 0.000000 12 C 1.513645 0.000000 13 H 2.144585 1.092502 0.000000 14 H 2.159799 1.091728 1.770067 0.000000 15 H 2.161784 1.091450 1.770426 1.770644 0.000000 16 H 1.091894 2.173070 2.519437 3.078789 2.516469 17 H 1.091473 2.171401 2.501040 2.527171 3.078825 18 H 3.908041 4.628639 5.680548 4.573245 4.608730 19 C 7.168454 8.342496 9.258489 8.373988 8.504088 20 H 7.976929 9.071243 10.019324 8.998345 9.233031 21 H 6.962676 8.225470 9.070384 8.259609 8.517798 22 H 7.664657 8.882066 9.777358 9.024727 8.971107 23 H 4.894371 6.226293 7.034576 6.430999 6.492613 16 17 18 19 20 16 H 0.000000 17 H 1.762189 0.000000 18 H 4.372417 4.370340 0.000000 19 C 7.348098 7.228041 4.176122 0.000000 20 H 8.248553 8.017983 4.742609 1.092520 0.000000 21 H 7.147503 6.866545 4.457481 1.087922 1.764920 22 H 7.700009 7.790749 4.788468 1.099759 1.779841 23 H 4.964530 4.909756 3.062266 2.523393 3.521346 21 22 23 21 H 0.000000 22 H 1.775521 0.000000 23 H 2.229884 2.923707 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9741268 0.4709107 0.4335004 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.3692959898 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.84D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.001266 0.007052 0.003328 Rot= 0.999997 -0.000759 -0.000266 -0.002201 Ang= -0.27 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 Symmetry not 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) = -479.913530755 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002883528 0.009583873 0.001525752 2 6 0.000944481 -0.018060462 -0.003128384 3 7 0.006572869 0.012846286 0.001507273 4 6 -0.005049351 -0.004514804 0.001028016 5 1 -0.000274654 -0.000066766 0.000180265 6 1 -0.000669540 0.000386110 0.000019945 7 1 -0.000563607 -0.000409791 -0.001236398 8 6 -0.001597239 -0.000330728 0.002277071 9 8 0.001541247 0.000431130 -0.000960907 10 8 0.000274636 0.000096802 -0.000302721 11 6 -0.000107075 0.000009086 0.000264052 12 6 0.000060763 -0.000146489 -0.000091764 13 1 -0.000079288 0.000114088 0.000025714 14 1 -0.000010691 0.000034493 -0.000083118 15 1 -0.000065301 0.000028994 0.000103345 16 1 -0.000019282 -0.000163357 -0.000092730 17 1 0.000099985 -0.000043861 -0.000039692 18 1 0.000202393 -0.000402924 0.000008745 19 6 0.000632945 0.000289641 -0.001407678 20 1 0.000049087 0.000866888 0.000110250 21 1 0.000574700 -0.001047489 -0.000039778 22 1 -0.000240888 -0.000112700 -0.000055062 23 1 0.000607338 0.000611980 0.000387803 ------------------------------------------------------------------- Cartesian Forces: Max 0.018060462 RMS 0.003223693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009198766 RMS 0.001448431 Search for a local minimum. Step number 15 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -7.91D-04 DEPred=-7.19D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D+00 1.1296D+00 Trust test= 1.10D+00 RLast= 3.77D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00242 0.00285 0.00301 0.00741 Eigenvalues --- 0.01008 0.01902 0.02119 0.02274 0.03028 Eigenvalues --- 0.05332 0.05562 0.05679 0.05782 0.06838 Eigenvalues --- 0.07179 0.07388 0.07500 0.07861 0.10925 Eigenvalues --- 0.11933 0.12249 0.12972 0.13611 0.14082 Eigenvalues --- 0.15812 0.15866 0.16011 0.16272 0.17806 Eigenvalues --- 0.18084 0.18158 0.18962 0.19874 0.20903 Eigenvalues --- 0.21647 0.22785 0.26422 0.28303 0.29522 Eigenvalues --- 0.30449 0.32488 0.32906 0.33573 0.34513 Eigenvalues --- 0.34523 0.34562 0.34636 0.34670 0.34721 Eigenvalues --- 0.34856 0.35069 0.35237 0.35503 0.36223 Eigenvalues --- 0.36755 0.37872 0.39587 0.44905 0.49331 Eigenvalues --- 0.65757 0.898991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.63296080D-04 EMin= 2.29347521D-03 Quartic linear search produced a step of 0.41969. Iteration 1 RMS(Cart)= 0.05686235 RMS(Int)= 0.00306811 Iteration 2 RMS(Cart)= 0.00318052 RMS(Int)= 0.00001945 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00001860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001860 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000514 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000551 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54157 0.00053 0.00174 -0.00149 0.00025 2.54182 R2 2.76806 -0.00108 -0.00207 -0.00197 -0.00403 2.76403 R3 2.04486 -0.00008 -0.00003 -0.00031 -0.00033 2.04452 R4 2.62118 -0.00163 -0.00238 -0.00324 -0.00562 2.61556 R5 2.05414 0.00036 0.00158 0.00034 0.00192 2.05606 R6 2.76555 0.00092 0.00408 0.00149 0.00557 2.77112 R7 2.76220 0.00064 0.00021 0.00126 0.00147 2.76367 R8 2.07632 -0.00014 -0.00260 -0.00154 -0.00413 2.07219 R9 2.05516 0.00064 0.00335 0.00149 0.00484 2.06000 R10 2.06455 -0.00104 -0.00181 -0.00164 -0.00345 2.06111 R11 2.29181 0.00186 0.00092 0.00185 0.00277 2.29458 R12 2.56939 -0.00006 0.00068 -0.00131 -0.00063 2.56876 R13 2.72750 -0.00009 -0.00067 0.00099 0.00033 2.72782 R14 2.86038 0.00010 0.00020 0.00011 0.00031 2.86069 R15 2.06338 -0.00014 -0.00010 -0.00056 -0.00066 2.06272 R16 2.06259 0.00011 0.00021 0.00027 0.00048 2.06306 R17 2.06453 0.00000 0.00001 0.00001 0.00001 2.06454 R18 2.06307 -0.00005 -0.00006 -0.00015 -0.00021 2.06286 R19 2.06254 0.00011 0.00013 0.00036 0.00049 2.06303 R20 2.06456 -0.00048 -0.00106 -0.00113 -0.00218 2.06238 R21 2.05588 0.00069 0.00232 0.00025 0.00258 2.05845 R22 2.07824 -0.00021 -0.00076 0.00076 -0.00000 2.07824 A1 2.08910 -0.00044 0.00073 -0.00092 -0.00019 2.08891 A2 2.14248 0.00008 -0.00225 -0.00124 -0.00348 2.13899 A3 2.05141 0.00036 0.00149 0.00222 0.00371 2.05512 A4 2.20434 0.00047 0.00003 -0.00541 -0.00540 2.19894 A5 2.03492 0.00121 0.00344 0.00421 0.00763 2.04254 A6 2.02908 -0.00084 -0.00300 0.00286 -0.00017 2.02890 A7 2.04688 -0.00058 -0.00157 0.00384 0.00218 2.04906 A8 2.01717 -0.00192 -0.00137 -0.00314 -0.00459 2.01258 A9 1.94242 0.00428 0.01166 -0.01405 -0.00239 1.94003 A10 1.94070 0.00059 -0.00327 0.00295 -0.00033 1.94037 A11 1.93031 0.00040 0.00023 0.00070 0.00092 1.93122 A12 1.91110 -0.00084 0.00524 -0.00312 0.00212 1.91322 A13 1.90090 -0.00043 -0.00101 -0.00297 -0.00399 1.89691 A14 1.89113 0.00040 0.00048 0.00436 0.00484 1.89596 A15 1.88854 -0.00015 -0.00164 -0.00196 -0.00360 1.88494 A16 2.20895 -0.00035 -0.00027 -0.00231 -0.00258 2.20637 A17 1.93165 0.00023 0.00062 0.00190 0.00252 1.93417 A18 2.14249 0.00012 -0.00037 0.00042 0.00005 2.14254 A19 2.02165 0.00047 0.00042 0.00156 0.00198 2.02363 A20 1.87963 -0.00002 0.00007 -0.00025 -0.00018 1.87945 A21 1.89802 0.00002 0.00005 -0.00073 -0.00069 1.89734 A22 1.89854 0.00003 0.00049 0.00010 0.00058 1.89912 A23 1.95497 -0.00005 -0.00045 -0.00015 -0.00060 1.95437 A24 1.95306 0.00007 0.00024 0.00113 0.00137 1.95443 A25 1.87844 -0.00005 -0.00036 -0.00014 -0.00050 1.87794 A26 1.91452 0.00008 0.00019 0.00053 0.00072 1.91525 A27 1.93645 0.00006 0.00008 0.00055 0.00063 1.93708 A28 1.93953 -0.00004 -0.00007 -0.00047 -0.00055 1.93898 A29 1.88962 -0.00004 0.00004 0.00007 0.00011 1.88973 A30 1.89053 -0.00005 -0.00015 -0.00059 -0.00074 1.88979 A31 1.89185 -0.00002 -0.00008 -0.00012 -0.00020 1.89166 A32 1.90973 0.00001 0.00203 -0.00565 -0.00363 1.90611 A33 1.91401 0.00083 0.00066 0.00445 0.00511 1.91912 A34 1.96364 -0.00040 -0.00103 -0.00124 -0.00228 1.96135 A35 1.88637 -0.00034 -0.00077 -0.00100 -0.00177 1.88459 A36 1.89468 -0.00027 -0.00184 -0.00043 -0.00228 1.89240 A37 1.89375 0.00015 0.00093 0.00389 0.00481 1.89856 D1 -3.05686 -0.00286 -0.00929 -0.00071 -0.01003 -3.06689 D2 -0.10750 0.00239 -0.00662 0.01035 0.00376 -0.10374 D3 0.10664 -0.00298 -0.00787 -0.00416 -0.01207 0.09457 D4 3.05601 0.00227 -0.00520 0.00689 0.00172 3.05773 D5 -0.00057 -0.00004 0.00068 -0.01101 -0.01033 -0.01090 D6 3.12671 -0.00017 -0.00024 -0.01044 -0.01068 3.11603 D7 3.12024 0.00007 -0.00070 -0.00777 -0.00848 3.11177 D8 -0.03566 -0.00006 -0.00162 -0.00720 -0.00883 -0.04449 D9 -1.04720 0.00920 0.00000 0.00000 -0.00000 -1.04720 D10 2.89019 0.00521 -0.01537 0.02208 0.00676 2.89695 D11 2.28606 0.00377 -0.00331 -0.01116 -0.01446 2.27160 D12 -0.05974 -0.00022 -0.01868 0.01092 -0.00769 -0.06744 D13 -1.18321 -0.00091 -0.06457 -0.03925 -0.10384 -1.28705 D14 0.93109 -0.00077 -0.06792 -0.04056 -0.10849 0.82259 D15 3.01070 -0.00123 -0.06653 -0.04450 -0.11104 2.89966 D16 1.19464 0.00036 -0.05527 -0.05615 -0.11140 1.08324 D17 -2.97425 0.00049 -0.05862 -0.05746 -0.11606 -3.09031 D18 -0.89463 0.00003 -0.05723 -0.06140 -0.11860 -1.01324 D19 -2.62384 0.00018 0.01500 -0.14239 -0.12736 -2.75120 D20 -0.55757 0.00026 0.01565 -0.14434 -0.12866 -0.68623 D21 1.55178 0.00077 0.01660 -0.13713 -0.12050 1.43128 D22 1.26755 -0.00163 0.00611 -0.12920 -0.12312 1.14443 D23 -2.94937 -0.00154 0.00676 -0.13114 -0.12442 -3.07379 D24 -0.84002 -0.00104 0.00771 -0.12393 -0.11626 -0.95628 D25 -3.12331 0.00011 0.00088 0.00140 0.00228 -3.12103 D26 0.00461 -0.00002 0.00001 0.00191 0.00192 0.00653 D27 3.13847 0.00008 0.00104 0.00996 0.01100 -3.13371 D28 -1.02268 0.00002 0.00056 0.00921 0.00977 -1.01290 D29 1.01843 -0.00001 0.00043 0.00869 0.00912 1.02756 D30 -3.11840 -0.00011 -0.00113 -0.01156 -0.01270 -3.13109 D31 -1.03145 -0.00007 -0.00092 -0.01078 -0.01170 -1.04315 D32 1.07477 -0.00008 -0.00102 -0.01088 -0.01190 1.06287 D33 1.07859 -0.00009 -0.00097 -0.01041 -0.01138 1.06721 D34 -3.11765 -0.00005 -0.00075 -0.00963 -0.01038 -3.12803 D35 -1.01143 -0.00006 -0.00085 -0.00973 -0.01058 -1.02201 D36 -1.03270 -0.00004 -0.00035 -0.01093 -0.01128 -1.04398 D37 1.05425 0.00000 -0.00014 -0.01015 -0.01029 1.04396 D38 -3.12272 -0.00001 -0.00024 -0.01025 -0.01048 -3.13320 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.227560 0.001800 NO RMS Displacement 0.056898 0.001200 NO Predicted change in Energy=-3.802126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240878 -0.154058 0.109862 2 6 0 0.946612 -0.075783 0.736731 3 7 0 1.190826 -0.400452 2.059859 4 6 0 0.453224 0.344943 3.084897 5 1 0 0.841032 1.365383 3.188557 6 1 0 -0.606303 0.397814 2.834022 7 1 0 0.547159 -0.162782 4.045625 8 6 0 -0.324900 0.135424 -1.321403 9 8 0 0.592787 0.464036 -2.045447 10 8 0 -1.596232 -0.028628 -1.773699 11 6 0 -1.799866 0.203910 -3.183718 12 6 0 -3.267967 -0.017663 -3.479020 13 1 0 -3.458059 0.139768 -4.543284 14 1 0 -3.568633 -1.035739 -3.224554 15 1 0 -3.891773 0.677124 -2.913366 16 1 0 -1.484822 1.221998 -3.419764 17 1 0 -1.161883 -0.478404 -3.748775 18 1 0 -1.156540 -0.408430 0.626966 19 6 0 2.601626 -0.537807 2.419853 20 1 0 2.685353 -1.157742 3.314140 21 1 0 3.144089 -1.033006 1.615456 22 1 0 3.078132 0.432223 2.623455 23 1 0 1.821763 0.107870 0.116915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345074 0.000000 3 N 2.431660 1.384094 0.000000 4 C 3.095418 2.436047 1.466415 0.000000 5 H 3.599666 2.845972 2.124732 1.096557 0.000000 6 H 2.803418 2.652258 2.113346 1.090106 1.776700 7 H 4.013889 3.334053 2.100967 1.090691 1.776574 8 C 1.462661 2.428429 3.743998 4.479381 4.817876 9 O 2.392152 2.856066 4.237750 5.133623 5.316846 10 O 2.323902 3.573589 4.754168 5.286377 5.701535 11 C 3.661455 4.794923 6.066679 6.662720 6.994945 12 C 4.697015 5.961427 7.120853 7.554055 7.953193 13 H 5.664659 6.879400 8.093545 8.574927 8.931163 14 H 4.792666 6.082823 7.140102 7.608600 8.144847 15 H 4.812464 6.107376 7.192145 7.414075 7.752845 16 H 3.987378 4.987239 6.310126 6.843673 7.007143 17 H 3.980267 4.972687 6.267499 7.070045 7.452368 18 H 1.081915 2.132123 2.750159 3.033206 3.701142 19 C 3.682818 2.405294 1.462470 2.416021 2.704205 20 H 4.453943 3.291944 2.092922 2.700558 3.127851 21 H 3.807540 2.552908 2.100680 3.361362 3.678449 22 H 4.204485 2.891569 2.138436 2.666587 2.488924 23 H 2.079217 1.088021 2.105113 3.276891 3.460947 6 7 8 9 10 6 H 0.000000 7 H 1.764291 0.000000 8 C 4.173199 5.445585 0.000000 9 O 5.025080 6.123409 1.214239 0.000000 10 O 4.732115 6.202955 1.359327 2.260170 0.000000 11 C 6.138029 7.609625 2.376643 2.662351 1.443501 12 C 6.863788 8.437803 3.652450 4.146394 2.388082 13 H 7.913517 9.481701 4.494132 4.770083 3.341460 14 H 6.894695 8.399839 3.938961 4.577885 2.647569 15 H 6.626070 8.296814 3.943395 4.572741 2.658276 16 H 6.368745 7.859936 2.632334 2.603788 2.070267 17 H 6.664056 7.985806 2.639974 2.620760 2.071686 18 H 2.413273 3.827553 2.187131 3.311062 2.469974 19 C 3.367155 2.646622 4.797374 4.997803 5.955431 20 H 3.672229 2.469188 5.676457 5.977807 6.744848 21 H 4.194948 3.661565 4.693001 4.706643 5.913188 22 H 3.690608 2.963515 5.218296 5.289291 6.434052 23 H 3.655441 4.139158 2.584121 2.512578 3.908420 11 12 13 14 15 11 C 0.000000 12 C 1.513810 0.000000 13 H 2.145260 1.092510 0.000000 14 H 2.160310 1.091619 1.770055 0.000000 15 H 2.161735 1.091708 1.770167 1.770638 0.000000 16 H 1.091546 2.172527 2.515389 3.078596 2.519273 17 H 1.091725 2.172703 2.507151 2.525445 3.079845 18 H 3.912818 4.633567 5.685859 4.587583 4.603681 19 C 7.164027 8.337828 9.255494 8.377313 8.490201 20 H 8.012082 9.104330 10.058040 9.048854 9.241599 21 H 7.000337 8.252216 9.104605 8.275648 8.540382 22 H 7.587506 8.815643 9.704095 8.974052 8.904826 23 H 4.900980 6.233126 7.042372 6.444349 6.492392 16 17 18 19 20 16 H 0.000000 17 H 1.761790 0.000000 18 H 4.375167 4.376303 0.000000 19 C 7.341464 7.226306 4.165933 0.000000 20 H 8.270368 8.071400 4.747896 1.091366 0.000000 21 H 7.201756 6.901011 4.456750 1.089286 1.763952 22 H 7.613461 7.707936 4.756586 1.099758 1.777445 23 H 4.968188 4.918274 3.065454 2.515672 3.545393 21 22 23 21 H 0.000000 22 H 1.779693 0.000000 23 H 2.301253 2.822482 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9703109 0.4714954 0.4342152 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.4953687617 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.85D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000704 0.002152 0.000042 Rot= 0.999992 -0.002333 -0.000113 -0.003160 Ang= -0.45 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 Symmetry not 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) = -479.913983495 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002255676 0.009170952 0.001655406 2 6 0.000650346 -0.016242012 -0.004437124 3 7 0.006490783 0.012364511 0.004587305 4 6 -0.006907174 -0.005992755 -0.001193041 5 1 0.000420695 0.001168030 0.000187359 6 1 0.001385690 -0.000105901 -0.000104143 7 1 0.000271681 -0.000423680 0.000099847 8 6 -0.000034101 0.000184986 0.000096731 9 8 -0.000002895 -0.000044061 -0.000203512 10 8 0.000084036 -0.000082783 -0.000192467 11 6 -0.000002304 0.000193586 0.000376919 12 6 0.000037051 -0.000098198 -0.000016393 13 1 0.000014382 0.000043523 0.000010336 14 1 -0.000042996 -0.000020417 -0.000036083 15 1 0.000074140 -0.000039773 0.000029973 16 1 0.000043712 0.000028901 -0.000150853 17 1 -0.000043357 -0.000037291 0.000068872 18 1 0.000034917 -0.000491858 -0.000124136 19 6 0.000084181 0.000103934 -0.001381727 20 1 0.000054618 0.000337274 0.000247844 21 1 -0.000282285 -0.000199006 0.000205062 22 1 0.000150561 -0.000020240 0.000024294 23 1 -0.000226004 0.000202279 0.000249533 ------------------------------------------------------------------- Cartesian Forces: Max 0.016242012 RMS 0.003148064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008631960 RMS 0.001337326 Search for a local minimum. Step number 16 out of a maximum of 107 on scan point 26 out of 31 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 15 16 DE= -4.53D-04 DEPred=-3.80D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.0454D+00 1.2337D+00 Trust test= 1.19D+00 RLast= 4.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00238 0.00248 0.00285 0.00741 Eigenvalues --- 0.00999 0.01818 0.02102 0.02255 0.02921 Eigenvalues --- 0.05333 0.05572 0.05679 0.05777 0.06820 Eigenvalues --- 0.07189 0.07363 0.07501 0.07865 0.10933 Eigenvalues --- 0.11998 0.12573 0.12980 0.13611 0.14119 Eigenvalues --- 0.15854 0.15888 0.16013 0.16274 0.17474 Eigenvalues --- 0.17889 0.18262 0.18894 0.19858 0.20935 Eigenvalues --- 0.21662 0.22781 0.26539 0.28302 0.29510 Eigenvalues --- 0.30450 0.32730 0.32907 0.33590 0.34510 Eigenvalues --- 0.34532 0.34565 0.34645 0.34671 0.34722 Eigenvalues --- 0.34913 0.35106 0.35434 0.35807 0.36303 Eigenvalues --- 0.37206 0.38634 0.39562 0.45855 0.49367 Eigenvalues --- 0.66134 0.899471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-2.82410033D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64422 -0.64422 Iteration 1 RMS(Cart)= 0.04612818 RMS(Int)= 0.00250405 Iteration 2 RMS(Cart)= 0.00264779 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00003564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003564 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000939 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000975 Iteration 6 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54182 0.00063 0.00016 0.00002 0.00018 2.54200 R2 2.76403 0.00003 -0.00260 0.00301 0.00041 2.76444 R3 2.04452 0.00003 -0.00022 0.00024 0.00002 2.04454 R4 2.61556 0.00115 -0.00362 0.00925 0.00563 2.62119 R5 2.05606 -0.00029 0.00124 -0.00118 0.00006 2.05612 R6 2.77112 -0.00100 0.00359 -0.00598 -0.00239 2.76873 R7 2.76367 -0.00024 0.00095 -0.00102 -0.00008 2.76359 R8 2.07219 0.00125 -0.00266 0.00518 0.00252 2.07471 R9 2.06000 -0.00133 0.00312 -0.00575 -0.00263 2.05737 R10 2.06111 0.00031 -0.00222 0.00291 0.00069 2.06179 R11 2.29458 0.00011 0.00178 -0.00161 0.00017 2.29475 R12 2.56876 -0.00018 -0.00041 0.00018 -0.00023 2.56853 R13 2.72782 -0.00028 0.00021 -0.00141 -0.00120 2.72662 R14 2.86069 -0.00006 0.00020 -0.00025 -0.00005 2.86064 R15 2.06272 0.00007 -0.00042 0.00070 0.00027 2.06299 R16 2.06306 -0.00004 0.00031 -0.00039 -0.00009 2.06297 R17 2.06454 -0.00001 0.00001 -0.00005 -0.00004 2.06451 R18 2.06286 0.00002 -0.00013 0.00015 0.00001 2.06288 R19 2.06303 -0.00005 0.00031 -0.00043 -0.00012 2.06291 R20 2.06238 0.00002 -0.00141 -0.00022 -0.00163 2.06076 R21 2.05845 -0.00020 0.00166 -0.00198 -0.00032 2.05814 R22 2.07824 0.00005 -0.00000 0.00120 0.00119 2.07944 A1 2.08891 -0.00007 -0.00012 0.00046 0.00031 2.08922 A2 2.13899 0.00009 -0.00224 0.00381 0.00154 2.14054 A3 2.05512 -0.00001 0.00239 -0.00407 -0.00171 2.05341 A4 2.19894 0.00163 -0.00348 0.01062 0.00704 2.20598 A5 2.04254 -0.00004 0.00491 -0.00563 -0.00082 2.04173 A6 2.02890 -0.00087 -0.00011 -0.00280 -0.00301 2.02589 A7 2.04906 -0.00030 0.00140 -0.00948 -0.00813 2.04092 A8 2.01258 -0.00185 -0.00295 -0.01543 -0.01840 1.99418 A9 1.94003 0.00387 -0.00154 0.01129 0.00955 1.94958 A10 1.94037 0.00028 -0.00021 0.00050 0.00029 1.94066 A11 1.93122 -0.00049 0.00059 -0.00331 -0.00272 1.92850 A12 1.91322 -0.00052 0.00137 -0.00175 -0.00039 1.91283 A13 1.89691 0.00012 -0.00257 0.00215 -0.00043 1.89648 A14 1.89596 0.00017 0.00312 -0.00101 0.00210 1.89807 A15 1.88494 0.00046 -0.00232 0.00358 0.00126 1.88619 A16 2.20637 0.00024 -0.00166 0.00313 0.00146 2.20784 A17 1.93417 -0.00011 0.00163 -0.00252 -0.00090 1.93328 A18 2.14254 -0.00013 0.00003 -0.00060 -0.00057 2.14198 A19 2.02363 -0.00012 0.00127 -0.00135 -0.00007 2.02355 A20 1.87945 -0.00002 -0.00012 0.00028 0.00016 1.87962 A21 1.89734 0.00008 -0.00044 0.00183 0.00139 1.89873 A22 1.89912 -0.00003 0.00037 -0.00088 -0.00050 1.89862 A23 1.95437 0.00001 -0.00039 0.00035 -0.00004 1.95434 A24 1.95443 -0.00004 0.00088 -0.00142 -0.00054 1.95389 A25 1.87794 -0.00001 -0.00032 -0.00011 -0.00043 1.87751 A26 1.91525 -0.00003 0.00047 -0.00063 -0.00016 1.91508 A27 1.93708 0.00009 0.00040 0.00041 0.00081 1.93789 A28 1.93898 -0.00009 -0.00035 -0.00051 -0.00087 1.93812 A29 1.88973 -0.00001 0.00007 0.00011 0.00017 1.88990 A30 1.88979 0.00004 -0.00048 0.00052 0.00004 1.88983 A31 1.89166 0.00000 -0.00013 0.00014 0.00001 1.89167 A32 1.90611 0.00006 -0.00234 -0.00090 -0.00325 1.90286 A33 1.91912 -0.00021 0.00329 -0.00705 -0.00377 1.91535 A34 1.96135 0.00023 -0.00147 0.00459 0.00311 1.96446 A35 1.88459 0.00006 -0.00114 0.00283 0.00168 1.88628 A36 1.89240 -0.00025 -0.00147 -0.00058 -0.00206 1.89034 A37 1.89856 0.00010 0.00310 0.00119 0.00429 1.90284 D1 -3.06689 -0.00258 -0.00646 -0.01030 -0.01675 -3.08364 D2 -0.10374 0.00225 0.00242 0.00439 0.00680 -0.09694 D3 0.09457 -0.00275 -0.00778 -0.02196 -0.02974 0.06484 D4 3.05773 0.00208 0.00111 -0.00728 -0.00619 3.05154 D5 -0.01090 -0.00004 -0.00666 0.00600 -0.00065 -0.01155 D6 3.11603 -0.00009 -0.00688 0.00642 -0.00045 3.11558 D7 3.11177 0.00013 -0.00546 0.01720 0.01173 3.12350 D8 -0.04449 0.00007 -0.00569 0.01762 0.01193 -0.03256 D9 -1.04720 0.00863 -0.00000 0.00000 0.00000 -1.04720 D10 2.89695 0.00492 0.00436 0.01092 0.01510 2.91205 D11 2.27160 0.00376 -0.00931 -0.01430 -0.02354 2.24806 D12 -0.06744 0.00005 -0.00496 -0.00339 -0.00845 -0.07589 D13 -1.28705 -0.00064 -0.06690 0.04479 -0.02206 -1.30910 D14 0.82259 -0.00063 -0.06989 0.04561 -0.02424 0.79835 D15 2.89966 -0.00069 -0.07154 0.04688 -0.02461 2.87505 D16 1.08324 0.00054 -0.07177 0.02320 -0.04862 1.03462 D17 -3.09031 0.00055 -0.07476 0.02402 -0.05080 -3.14111 D18 -1.01324 0.00049 -0.07641 0.02529 -0.05117 -1.06441 D19 -2.75120 0.00063 -0.08204 -0.04090 -0.12296 -2.87416 D20 -0.68623 0.00062 -0.08288 -0.04217 -0.12507 -0.81130 D21 1.43128 0.00076 -0.07763 -0.04251 -0.12015 1.31113 D22 1.14443 -0.00119 -0.07932 -0.02228 -0.10158 1.04285 D23 -3.07379 -0.00120 -0.08015 -0.02355 -0.10368 3.10571 D24 -0.95628 -0.00106 -0.07490 -0.02389 -0.09877 -1.05505 D25 -3.12103 -0.00001 0.00147 -0.00421 -0.00274 -3.12377 D26 0.00653 -0.00006 0.00124 -0.00376 -0.00253 0.00401 D27 -3.13371 -0.00005 0.00709 -0.01212 -0.00504 -3.13875 D28 -1.01290 0.00000 0.00630 -0.01047 -0.00417 -1.01707 D29 1.02756 0.00003 0.00588 -0.01007 -0.00419 1.02336 D30 -3.13109 0.00001 -0.00818 0.00315 -0.00503 -3.13612 D31 -1.04315 0.00004 -0.00754 0.00313 -0.00441 -1.04756 D32 1.06287 0.00004 -0.00766 0.00324 -0.00443 1.05845 D33 1.06721 -0.00008 -0.00733 0.00050 -0.00683 1.06038 D34 -3.12803 -0.00006 -0.00669 0.00048 -0.00620 -3.13424 D35 -1.02201 -0.00006 -0.00681 0.00059 -0.00622 -1.02823 D36 -1.04398 -0.00006 -0.00727 0.00140 -0.00587 -1.04985 D37 1.04396 -0.00003 -0.00663 0.00139 -0.00524 1.03872 D38 -3.13320 -0.00003 -0.00675 0.00149 -0.00526 -3.13846 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.261684 0.001800 NO RMS Displacement 0.046184 0.001200 NO Predicted change in Energy=-1.513385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245183 -0.173695 0.113602 2 6 0 0.939997 -0.097525 0.745281 3 7 0 1.187450 -0.417285 2.072115 4 6 0 0.448643 0.339442 3.086114 5 1 0 0.852588 1.354334 3.196486 6 1 0 -0.603823 0.410801 2.816813 7 1 0 0.518112 -0.172147 4.047286 8 6 0 -0.326325 0.132093 -1.314658 9 8 0 0.590826 0.473934 -2.033391 10 8 0 -1.595705 -0.033227 -1.771589 11 6 0 -1.797984 0.217769 -3.177984 12 6 0 -3.262704 -0.015361 -3.480944 13 1 0 -3.452290 0.160747 -4.542348 14 1 0 -3.552723 -1.041400 -3.246890 15 1 0 -3.895075 0.661467 -2.903275 16 1 0 -1.492974 1.242256 -3.399752 17 1 0 -1.151515 -0.449908 -3.750736 18 1 0 -1.160203 -0.449383 0.620850 19 6 0 2.606206 -0.529915 2.408489 20 1 0 2.704793 -1.039240 3.367691 21 1 0 3.116731 -1.127488 1.654532 22 1 0 3.100941 0.450007 2.484977 23 1 0 1.814963 0.103724 0.130636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345166 0.000000 3 N 2.438759 1.387072 0.000000 4 C 3.095243 2.431434 1.465151 0.000000 5 H 3.611668 2.850253 2.124848 1.097888 0.000000 6 H 2.788836 2.633063 2.109256 1.088714 1.776383 7 H 4.007055 3.329683 2.099859 1.091055 1.779292 8 C 1.462880 2.428918 3.750142 4.473295 4.820179 9 O 2.393306 2.858235 4.243278 5.123245 5.309918 10 O 2.323271 3.573311 4.761041 5.283514 5.709748 11 C 3.660461 4.794576 6.072862 6.655904 6.996511 12 C 4.695878 5.960741 7.127544 7.551572 7.962397 13 H 5.663502 6.878802 8.100150 8.569869 8.935668 14 H 4.794335 6.083820 7.151963 7.617388 8.164766 15 H 4.808404 6.104584 7.193766 7.405698 7.760634 16 H 3.988177 4.989555 6.315067 6.830184 7.001755 17 H 3.978799 4.971194 6.275143 7.065841 7.452222 18 H 1.081927 2.133103 2.760195 3.047649 3.733447 19 C 3.677475 2.393632 1.462430 2.422816 2.691934 20 H 4.476676 3.298237 2.089898 2.658997 3.031365 21 H 3.819248 2.574049 2.097829 3.364521 3.696404 22 H 4.148370 2.827723 2.141051 2.721815 2.525697 23 H 2.078811 1.088051 2.105840 3.264544 3.448133 6 7 8 9 10 6 H 0.000000 7 H 1.764264 0.000000 8 C 4.150149 5.436550 0.000000 9 O 4.995563 6.115336 1.214331 0.000000 10 O 4.715339 6.192481 1.359206 2.259794 0.000000 11 C 6.115626 7.597424 2.375943 2.661226 1.442866 12 C 6.849308 8.425758 3.651967 4.145421 2.387698 13 H 7.895160 9.468723 4.493379 4.768620 3.340904 14 H 6.897348 8.398351 3.939575 4.575786 2.650066 15 H 6.604134 8.275350 3.942069 4.573310 2.655261 16 H 6.334634 7.842408 2.634606 2.607582 2.070827 17 H 6.646315 7.979596 2.637071 2.615054 2.070738 18 H 2.423166 3.825450 2.186242 3.311134 2.467106 19 C 3.369860 2.678393 4.785375 4.979937 5.947757 20 H 3.654179 2.448525 5.699482 5.994184 6.776322 21 H 4.190435 3.659340 4.717761 4.748213 5.928133 22 H 3.719802 3.082027 5.126837 5.168840 6.356914 23 H 3.627722 4.134982 2.583562 2.513679 3.907668 11 12 13 14 15 11 C 0.000000 12 C 1.513783 0.000000 13 H 2.145103 1.092490 0.000000 14 H 2.160871 1.091627 1.770157 0.000000 15 H 2.161046 1.091645 1.770124 1.770602 0.000000 16 H 1.091689 2.172587 2.512788 3.079126 2.520693 17 H 1.091678 2.172266 2.508608 2.523792 3.079037 18 H 3.909347 4.629644 5.681948 4.586289 4.597060 19 C 7.152944 8.330324 9.246433 8.377192 8.479438 20 H 8.043689 9.141289 10.095462 9.105449 9.261515 21 H 7.022631 8.264813 9.122111 8.277256 8.552156 22 H 7.491497 8.735260 9.613106 8.907853 8.833018 23 H 4.900342 6.232206 7.041589 6.444458 6.490009 16 17 18 19 20 16 H 0.000000 17 H 1.761592 0.000000 18 H 4.374656 4.371595 0.000000 19 C 7.326631 7.215464 4.169890 0.000000 20 H 8.284006 8.117292 4.778207 1.090505 0.000000 21 H 7.239534 6.920546 4.452021 1.089119 1.764198 22 H 7.507447 7.601142 4.737217 1.100391 1.775943 23 H 4.970145 4.916457 3.065591 2.493227 3.546363 21 22 23 21 H 0.000000 22 H 1.782801 0.000000 23 H 2.352178 2.704917 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9692132 0.4720020 0.4347891 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5996859072 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.83D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001619 -0.005782 0.005843 Rot= 0.999999 -0.001371 0.000213 -0.001013 Ang= -0.20 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 Symmetry not 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) = -479.914112000 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395733 0.007539633 0.002469806 2 6 0.000252077 -0.014310549 -0.003866282 3 7 0.005620593 0.011854735 0.000337745 4 6 -0.005254071 -0.005179452 0.000165415 5 1 0.000047943 0.000576294 0.000264625 6 1 0.000635756 -0.000101561 -0.000159419 7 1 0.000271118 -0.000013775 0.000136759 8 6 0.000166616 -0.000071758 -0.000584204 9 8 -0.000204207 -0.000030519 0.000296190 10 8 0.000114735 0.000053837 0.000150231 11 6 -0.000023693 -0.000033079 -0.000080275 12 6 0.000009809 0.000021879 0.000003532 13 1 0.000001425 0.000019307 0.000004667 14 1 0.000007662 -0.000005920 -0.000016600 15 1 -0.000013491 -0.000016306 0.000015247 16 1 0.000013373 -0.000002064 0.000006474 17 1 -0.000006448 -0.000012835 0.000004008 18 1 0.000001013 0.000055623 0.000159076 19 6 -0.000421798 -0.000073397 0.000299551 20 1 0.000311067 -0.000149535 0.000319807 21 1 0.000176397 0.000080327 0.000181032 22 1 -0.000108867 -0.000204224 -0.000100508 23 1 -0.000201275 0.000003338 -0.000006877 ------------------------------------------------------------------- Cartesian Forces: Max 0.014310549 RMS 0.002728233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007563958 RMS 0.001141067 Search for a local minimum. Step number 17 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.29D-04 DEPred=-1.51D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D+00 8.9346D-01 Trust test= 8.49D-01 RLast= 2.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00248 0.00285 0.00750 Eigenvalues --- 0.01058 0.01831 0.02115 0.02259 0.03042 Eigenvalues --- 0.05337 0.05576 0.05680 0.05778 0.06832 Eigenvalues --- 0.07195 0.07379 0.07510 0.07884 0.10935 Eigenvalues --- 0.11986 0.12950 0.13248 0.13613 0.14479 Eigenvalues --- 0.15857 0.15904 0.16013 0.16277 0.17110 Eigenvalues --- 0.18143 0.18576 0.19106 0.19867 0.20975 Eigenvalues --- 0.21665 0.22780 0.26502 0.28300 0.29514 Eigenvalues --- 0.30447 0.32724 0.32901 0.33553 0.34505 Eigenvalues --- 0.34534 0.34563 0.34649 0.34672 0.34713 Eigenvalues --- 0.34909 0.35010 0.35351 0.35653 0.36253 Eigenvalues --- 0.37170 0.38208 0.39516 0.45566 0.49375 Eigenvalues --- 0.66260 0.900031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-4.47413535D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90605 0.20444 -0.11049 Iteration 1 RMS(Cart)= 0.01032385 RMS(Int)= 0.00005285 Iteration 2 RMS(Cart)= 0.00008962 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000313 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000336 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54200 -0.00039 0.00001 -0.00058 -0.00057 2.54143 R2 2.76444 0.00018 -0.00048 0.00109 0.00060 2.76505 R3 2.04454 0.00006 -0.00004 0.00020 0.00016 2.04470 R4 2.62119 0.00004 -0.00115 -0.00035 -0.00150 2.61969 R5 2.05612 -0.00016 0.00021 -0.00048 -0.00027 2.05584 R6 2.76873 0.00001 0.00084 -0.00194 -0.00110 2.76764 R7 2.76359 0.00015 0.00017 -0.00095 -0.00078 2.76281 R8 2.07471 0.00058 -0.00069 0.00234 0.00165 2.07635 R9 2.05737 -0.00058 0.00078 -0.00225 -0.00147 2.05591 R10 2.06179 0.00014 -0.00045 0.00102 0.00058 2.06237 R11 2.29475 -0.00034 0.00029 -0.00056 -0.00027 2.29448 R12 2.56853 -0.00013 -0.00005 -0.00043 -0.00048 2.56805 R13 2.72662 0.00006 0.00015 0.00011 0.00026 2.72689 R14 2.86064 -0.00001 0.00004 -0.00007 -0.00003 2.86060 R15 2.06299 0.00000 -0.00010 0.00002 -0.00008 2.06292 R16 2.06297 0.00000 0.00006 0.00000 0.00006 2.06304 R17 2.06451 -0.00000 0.00001 -0.00001 -0.00001 2.06450 R18 2.06288 0.00000 -0.00002 0.00001 -0.00001 2.06286 R19 2.06291 0.00001 0.00007 -0.00001 0.00005 2.06296 R20 2.06076 0.00038 -0.00009 0.00131 0.00123 2.06198 R21 2.05814 -0.00009 0.00031 -0.00035 -0.00004 2.05810 R22 2.07944 -0.00024 -0.00011 -0.00037 -0.00048 2.07895 A1 2.08922 -0.00008 -0.00005 -0.00031 -0.00036 2.08886 A2 2.14054 -0.00009 -0.00053 -0.00035 -0.00088 2.13966 A3 2.05341 0.00018 0.00057 0.00066 0.00124 2.05464 A4 2.20598 -0.00019 -0.00126 -0.00027 -0.00153 2.20445 A5 2.04173 0.00054 0.00092 -0.00067 0.00024 2.04197 A6 2.02589 0.00014 0.00026 0.00056 0.00081 2.02671 A7 2.04092 0.00013 0.00100 0.00875 0.00972 2.05064 A8 1.99418 -0.00009 0.00122 0.00523 0.00640 2.00058 A9 1.94958 0.00181 -0.00116 -0.00095 -0.00221 1.94736 A10 1.94066 0.00046 -0.00006 0.00189 0.00182 1.94248 A11 1.92850 -0.00046 0.00036 -0.00251 -0.00216 1.92634 A12 1.91283 -0.00014 0.00027 -0.00019 0.00008 1.91291 A13 1.89648 -0.00001 -0.00040 -0.00021 -0.00061 1.89587 A14 1.89807 -0.00017 0.00034 -0.00133 -0.00099 1.89707 A15 1.88619 0.00032 -0.00052 0.00240 0.00188 1.88807 A16 2.20784 -0.00012 -0.00042 -0.00028 -0.00071 2.20713 A17 1.93328 -0.00000 0.00036 -0.00024 0.00013 1.93340 A18 2.14198 0.00012 0.00006 0.00052 0.00058 2.14256 A19 2.02355 0.00001 0.00023 -0.00007 0.00015 2.02371 A20 1.87962 0.00001 -0.00004 0.00006 0.00002 1.87964 A21 1.89873 -0.00003 -0.00021 -0.00010 -0.00030 1.89843 A22 1.89862 0.00001 0.00011 -0.00003 0.00008 1.89870 A23 1.95434 0.00001 -0.00006 0.00012 0.00006 1.95440 A24 1.95389 -0.00001 0.00020 -0.00013 0.00007 1.95397 A25 1.87751 0.00000 -0.00001 0.00007 0.00006 1.87757 A26 1.91508 -0.00001 0.00010 -0.00012 -0.00003 1.91506 A27 1.93789 -0.00001 -0.00001 0.00015 0.00015 1.93804 A28 1.93812 0.00002 0.00002 -0.00011 -0.00009 1.93803 A29 1.88990 0.00000 -0.00000 0.00005 0.00005 1.88995 A30 1.88983 -0.00000 -0.00009 0.00004 -0.00005 1.88978 A31 1.89167 -0.00001 -0.00002 -0.00001 -0.00003 1.89163 A32 1.90286 0.00039 -0.00010 0.00233 0.00223 1.90508 A33 1.91535 0.00031 0.00092 0.00137 0.00229 1.91764 A34 1.96446 -0.00019 -0.00054 -0.00096 -0.00151 1.96296 A35 1.88628 -0.00025 -0.00035 -0.00078 -0.00114 1.88514 A36 1.89034 -0.00011 -0.00006 -0.00021 -0.00027 1.89007 A37 1.90284 -0.00016 0.00013 -0.00177 -0.00164 1.90120 D1 -3.08364 -0.00191 0.00046 0.00385 0.00431 -3.07933 D2 -0.09694 0.00211 -0.00022 0.00082 0.00059 -0.09634 D3 0.06484 -0.00194 0.00146 0.00304 0.00450 0.06934 D4 3.05154 0.00208 0.00077 0.00001 0.00078 3.05232 D5 -0.01155 -0.00006 -0.00108 -0.00347 -0.00455 -0.01610 D6 3.11558 0.00001 -0.00114 -0.00336 -0.00450 3.11107 D7 3.12350 -0.00004 -0.00204 -0.00270 -0.00474 3.11876 D8 -0.03256 0.00003 -0.00210 -0.00260 -0.00469 -0.03725 D9 -1.04720 0.00756 -0.00000 0.00000 -0.00000 -1.04720 D10 2.91205 0.00469 -0.00067 -0.01393 -0.01466 2.89739 D11 2.24806 0.00355 0.00061 0.00310 0.00374 2.25179 D12 -0.07589 0.00068 -0.00006 -0.01083 -0.01092 -0.08681 D13 -1.30910 -0.00095 -0.00940 -0.00036 -0.00975 -1.31886 D14 0.79835 -0.00096 -0.00971 -0.00106 -0.01077 0.78759 D15 2.87505 -0.00094 -0.00996 0.00023 -0.00973 2.86533 D16 1.03462 0.00103 -0.00774 0.01584 0.00810 1.04272 D17 -3.14111 0.00101 -0.00805 0.01514 0.00709 -3.13402 D18 -1.06441 0.00103 -0.00830 0.01643 0.00813 -1.05628 D19 -2.87416 0.00094 -0.00252 0.00355 0.00102 -2.87313 D20 -0.81130 0.00104 -0.00246 0.00479 0.00231 -0.80899 D21 1.31113 0.00094 -0.00202 0.00285 0.00081 1.31194 D22 1.04285 -0.00106 -0.00406 -0.01398 -0.01803 1.02482 D23 3.10571 -0.00095 -0.00401 -0.01275 -0.01675 3.08896 D24 -1.05505 -0.00106 -0.00357 -0.01469 -0.01824 -1.07329 D25 -3.12377 -0.00003 0.00051 0.00018 0.00069 -3.12308 D26 0.00401 0.00004 0.00045 0.00027 0.00072 0.00473 D27 -3.13875 0.00001 0.00169 0.00261 0.00430 -3.13444 D28 -1.01707 0.00001 0.00147 0.00274 0.00421 -1.01286 D29 1.02336 0.00001 0.00140 0.00275 0.00416 1.02752 D30 -3.13612 -0.00002 -0.00093 -0.00446 -0.00539 -3.14151 D31 -1.04756 -0.00003 -0.00088 -0.00438 -0.00525 -1.05281 D32 1.05845 -0.00003 -0.00090 -0.00436 -0.00526 1.05319 D33 1.06038 -0.00000 -0.00062 -0.00445 -0.00506 1.05532 D34 -3.13424 -0.00001 -0.00056 -0.00437 -0.00493 -3.13917 D35 -1.02823 -0.00001 -0.00058 -0.00435 -0.00493 -1.03317 D36 -1.04985 -0.00001 -0.00070 -0.00453 -0.00523 -1.05508 D37 1.03872 -0.00001 -0.00064 -0.00445 -0.00510 1.03362 D38 -3.13846 -0.00001 -0.00066 -0.00444 -0.00510 3.13962 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.041050 0.001800 NO RMS Displacement 0.010316 0.001200 NO Predicted change in Energy=-2.146845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245652 -0.162493 0.112031 2 6 0 0.939766 -0.083889 0.742322 3 7 0 1.187472 -0.405258 2.067891 4 6 0 0.453346 0.340063 3.092841 5 1 0 0.860516 1.352864 3.218208 6 1 0 -0.597812 0.419016 2.823686 7 1 0 0.521963 -0.185125 4.047062 8 6 0 -0.327843 0.140099 -1.317177 9 8 0 0.588229 0.485204 -2.035485 10 8 0 -1.595891 -0.032605 -1.774324 11 6 0 -1.798802 0.213706 -3.181599 12 6 0 -3.263419 -0.021478 -3.483382 13 1 0 -3.454483 0.156389 -4.544223 14 1 0 -3.551496 -1.048427 -3.250957 15 1 0 -3.896299 0.653204 -2.903712 16 1 0 -1.494638 1.237734 -3.406433 17 1 0 -1.151912 -0.455225 -3.752475 18 1 0 -1.159601 -0.437726 0.621627 19 6 0 2.603181 -0.535983 2.408732 20 1 0 2.694631 -1.046651 3.368666 21 1 0 3.110852 -1.138690 1.656968 22 1 0 3.108672 0.438064 2.486241 23 1 0 1.813967 0.117209 0.126796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344866 0.000000 3 N 2.436836 1.386279 0.000000 4 C 3.102643 2.437474 1.464570 0.000000 5 H 3.628809 2.863661 2.126293 1.098759 0.000000 6 H 2.795576 2.636121 2.106631 1.087939 1.776075 7 H 4.009267 3.332584 2.099637 1.091361 1.779614 8 C 1.463199 2.428691 3.748637 4.483135 4.842801 9 O 2.393051 2.857211 4.241428 5.132152 5.331816 10 O 2.323434 3.572911 4.759054 5.294105 5.734007 11 C 3.660846 4.794317 6.071086 6.667588 7.023331 12 C 4.696146 5.960473 7.125612 7.562524 7.987926 13 H 5.663830 6.878570 8.098348 8.580770 8.961367 14 H 4.798246 6.086711 7.152736 7.629577 8.190369 15 H 4.804923 6.101180 7.189013 7.414588 7.784261 16 H 3.987504 4.988505 6.313586 6.844050 7.031777 17 H 3.980125 4.971540 6.273107 7.075852 7.477264 18 H 1.082009 2.132396 2.757080 3.051795 3.745573 19 C 3.678340 2.397553 1.462017 2.420176 2.694416 20 H 4.475787 3.302142 2.091633 2.649983 3.023952 21 H 3.821769 2.581239 2.099088 3.363150 3.702611 22 H 4.153196 2.831579 2.139443 2.725495 2.535121 23 H 2.078577 1.087906 2.105545 3.270837 3.463054 6 7 8 9 10 6 H 0.000000 7 H 1.765087 0.000000 8 C 4.159017 5.440864 0.000000 9 O 5.002261 6.119731 1.214187 0.000000 10 O 4.726713 6.196539 1.358954 2.259803 0.000000 11 C 6.127640 7.602536 2.375964 2.661804 1.443006 12 C 6.861385 8.429916 3.651870 4.145880 2.387814 13 H 7.906682 9.473063 4.493325 4.769214 3.341022 14 H 6.912230 8.402348 3.942593 4.578943 2.652684 15 H 6.613467 8.278713 3.938813 4.570890 2.652872 16 H 6.347360 7.851484 2.632718 2.604637 2.070699 17 H 6.657117 7.981703 2.638972 2.619266 2.070943 18 H 2.428719 3.824274 2.187388 3.311639 2.468815 19 C 3.366091 2.671833 4.788569 4.985371 5.948407 20 H 3.644909 2.433707 5.700951 5.999029 6.774009 21 H 4.188302 3.650230 4.722866 4.757612 5.928795 22 H 3.721862 3.084735 5.134628 5.176954 6.364499 23 H 3.630562 4.138739 2.583201 2.512631 3.906895 11 12 13 14 15 11 C 0.000000 12 C 1.513766 0.000000 13 H 2.145067 1.092486 0.000000 14 H 2.160956 1.091620 1.770178 0.000000 15 H 2.160990 1.091674 1.770114 1.770598 0.000000 16 H 1.091650 2.172584 2.510949 3.079184 2.522377 17 H 1.091712 2.172328 2.510532 2.522185 3.079071 18 H 3.911197 4.631459 5.683789 4.592497 4.594307 19 C 7.154808 8.330590 9.247608 8.377036 8.478176 20 H 8.042723 9.137828 10.093201 9.101292 9.255949 21 H 7.024628 8.264544 9.123356 8.275431 8.550489 22 H 7.500535 8.743633 9.621941 8.915320 8.841238 23 H 4.899682 6.231570 7.041059 6.446403 6.486787 16 17 18 19 20 16 H 0.000000 17 H 1.761623 0.000000 18 H 4.375464 4.374143 0.000000 19 C 7.331735 7.215796 4.166765 0.000000 20 H 8.286758 8.115190 4.772014 1.091154 0.000000 21 H 7.245410 6.921008 4.449725 1.089098 1.763978 22 H 7.520209 7.607372 4.739404 1.100135 1.776086 23 H 4.968516 4.916590 3.065113 2.501350 3.555258 21 22 23 21 H 0.000000 22 H 1.781531 0.000000 23 H 2.366564 2.710385 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9692772 0.4714164 0.4343960 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.4955405467 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.89D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000721 0.006016 -0.002176 Rot= 1.000000 -0.000244 -0.000001 -0.000749 Ang= -0.09 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 Symmetry not 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) = -479.914125960 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001863860 0.007804043 0.002067904 2 6 0.000546934 -0.014360285 -0.003262357 3 7 0.006202908 0.010892387 0.001808039 4 6 -0.005186908 -0.004624429 -0.000400224 5 1 0.000012649 0.000101649 0.000101124 6 1 0.000011346 0.000035453 -0.000032345 7 1 0.000122052 0.000038839 -0.000106343 8 6 0.000092256 -0.000004561 -0.000004359 9 8 -0.000063245 -0.000025972 0.000033684 10 8 -0.000022682 -0.000008940 -0.000006434 11 6 -0.000002383 0.000036627 0.000006067 12 6 0.000006573 0.000003948 0.000008727 13 1 0.000004150 -0.000004144 -0.000003829 14 1 -0.000006334 -0.000005168 -0.000001187 15 1 0.000012241 -0.000008505 -0.000004255 16 1 0.000006062 0.000009905 -0.000010202 17 1 -0.000010948 -0.000003795 0.000012377 18 1 0.000020900 -0.000037581 0.000021818 19 6 0.000012504 0.000173459 -0.000256252 20 1 -0.000010468 0.000045390 -0.000073666 21 1 0.000051375 0.000029202 0.000006765 22 1 0.000082545 -0.000071197 0.000075720 23 1 -0.000017668 -0.000016323 0.000019229 ------------------------------------------------------------------- Cartesian Forces: Max 0.014360285 RMS 0.002678005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007932132 RMS 0.001177176 Search for a local minimum. Step number 18 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.40D-05 DEPred=-2.15D-05 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.0454D+00 1.4658D-01 Trust test= 6.50D-01 RLast= 4.89D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00239 0.00250 0.00283 0.00762 Eigenvalues --- 0.01367 0.01830 0.02128 0.02273 0.03076 Eigenvalues --- 0.05337 0.05580 0.05680 0.05778 0.06838 Eigenvalues --- 0.07196 0.07364 0.07535 0.07874 0.10940 Eigenvalues --- 0.12011 0.12765 0.13168 0.13612 0.14264 Eigenvalues --- 0.15862 0.15983 0.16015 0.16280 0.16643 Eigenvalues --- 0.18246 0.18931 0.19513 0.19805 0.20991 Eigenvalues --- 0.21689 0.22780 0.26562 0.28317 0.29520 Eigenvalues --- 0.30459 0.32755 0.32880 0.33252 0.34498 Eigenvalues --- 0.34519 0.34536 0.34572 0.34664 0.34679 Eigenvalues --- 0.34786 0.35009 0.35295 0.35640 0.36221 Eigenvalues --- 0.37171 0.38071 0.39528 0.46159 0.49600 Eigenvalues --- 0.66260 0.898931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-6.43420860D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69001 0.33101 -0.06708 0.04606 Iteration 1 RMS(Cart)= 0.00504728 RMS(Int)= 0.00001475 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54143 0.00016 0.00017 0.00008 0.00025 2.54168 R2 2.76505 -0.00003 0.00001 -0.00016 -0.00015 2.76489 R3 2.04470 0.00000 -0.00003 0.00001 -0.00002 2.04468 R4 2.61969 -0.00023 0.00084 -0.00073 0.00011 2.61980 R5 2.05584 -0.00003 -0.00000 -0.00017 -0.00017 2.05567 R6 2.76764 -0.00004 0.00003 0.00070 0.00073 2.76837 R7 2.76281 0.00006 0.00017 0.00063 0.00080 2.76362 R8 2.07635 0.00011 -0.00027 0.00052 0.00025 2.07661 R9 2.05591 -0.00000 0.00018 -0.00032 -0.00014 2.05576 R10 2.06237 -0.00010 -0.00001 -0.00038 -0.00039 2.06198 R11 2.29448 -0.00008 -0.00004 -0.00004 -0.00008 2.29440 R12 2.56805 0.00001 0.00017 -0.00004 0.00014 2.56819 R13 2.72689 -0.00000 -0.00012 0.00011 -0.00001 2.72687 R14 2.86060 -0.00001 -0.00001 -0.00002 -0.00002 2.86058 R15 2.06292 0.00001 0.00006 -0.00003 0.00003 2.06295 R16 2.06304 -0.00001 -0.00004 0.00001 -0.00003 2.06301 R17 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R18 2.06286 0.00001 0.00001 0.00000 0.00001 2.06288 R19 2.06296 -0.00001 -0.00004 0.00000 -0.00004 2.06293 R20 2.06198 -0.00009 -0.00031 0.00009 -0.00022 2.06176 R21 2.05810 0.00000 -0.00011 0.00006 -0.00005 2.05805 R22 2.07895 -0.00002 0.00018 -0.00034 -0.00017 2.07879 A1 2.08886 -0.00000 0.00013 -0.00027 -0.00014 2.08872 A2 2.13966 -0.00003 0.00047 -0.00052 -0.00005 2.13961 A3 2.05464 0.00004 -0.00059 0.00079 0.00020 2.05484 A4 2.20445 0.00016 0.00087 -0.00104 -0.00016 2.20429 A5 2.04197 0.00053 -0.00044 0.00036 -0.00008 2.04189 A6 2.02671 -0.00015 -0.00031 0.00063 0.00033 2.02704 A7 2.05064 -0.00069 -0.00328 0.00076 -0.00252 2.04812 A8 2.00058 -0.00075 -0.00216 -0.00037 -0.00252 1.99806 A9 1.94736 0.00305 0.00100 -0.00164 -0.00063 1.94674 A10 1.94248 0.00013 -0.00054 0.00148 0.00093 1.94342 A11 1.92634 0.00001 0.00057 -0.00061 -0.00005 1.92630 A12 1.91291 -0.00015 -0.00013 -0.00122 -0.00135 1.91156 A13 1.89587 -0.00004 0.00036 -0.00018 0.00018 1.89605 A14 1.89707 -0.00005 0.00013 -0.00059 -0.00046 1.89662 A15 1.88807 0.00010 -0.00039 0.00113 0.00074 1.88881 A16 2.20713 0.00001 0.00037 -0.00033 0.00004 2.20717 A17 1.93340 0.00001 -0.00017 0.00019 0.00002 1.93342 A18 2.14256 -0.00002 -0.00019 0.00014 -0.00005 2.14250 A19 2.02371 -0.00004 -0.00014 0.00004 -0.00010 2.02361 A20 1.87964 0.00000 0.00001 0.00002 0.00003 1.87966 A21 1.89843 0.00001 0.00015 -0.00006 0.00010 1.89852 A22 1.89870 -0.00001 -0.00006 -0.00000 -0.00007 1.89863 A23 1.95440 0.00001 0.00001 0.00005 0.00006 1.95445 A24 1.95397 -0.00001 -0.00010 -0.00002 -0.00012 1.95385 A25 1.87757 0.00000 -0.00000 0.00001 0.00001 1.87757 A26 1.91506 -0.00001 -0.00003 0.00001 -0.00001 1.91504 A27 1.93804 0.00001 -0.00006 0.00006 -0.00000 1.93804 A28 1.93803 -0.00001 0.00003 -0.00002 0.00002 1.93805 A29 1.88995 -0.00000 -0.00002 -0.00002 -0.00003 1.88991 A30 1.88978 0.00001 0.00005 -0.00001 0.00004 1.88982 A31 1.89163 -0.00000 0.00002 -0.00003 -0.00001 1.89163 A32 1.90508 -0.00005 -0.00059 0.00041 -0.00018 1.90490 A33 1.91764 0.00005 -0.00102 0.00155 0.00052 1.91817 A34 1.96296 0.00017 0.00064 0.00014 0.00077 1.96373 A35 1.88514 -0.00001 0.00047 -0.00061 -0.00014 1.88500 A36 1.89007 -0.00008 0.00015 -0.00082 -0.00067 1.88940 A37 1.90120 -0.00008 0.00038 -0.00073 -0.00035 1.90085 D1 -3.07933 -0.00210 -0.00123 0.00140 0.00017 -3.07915 D2 -0.09634 0.00209 -0.00021 0.00113 0.00092 -0.09543 D3 0.06934 -0.00210 -0.00147 0.00081 -0.00066 0.06868 D4 3.05232 0.00208 -0.00045 0.00054 0.00009 3.05241 D5 -0.01610 0.00000 0.00187 -0.00069 0.00118 -0.01492 D6 3.11107 0.00002 0.00188 -0.00021 0.00167 3.11274 D7 3.11876 0.00001 0.00211 -0.00014 0.00197 3.12073 D8 -0.03725 0.00003 0.00211 0.00035 0.00246 -0.03479 D9 -1.04720 0.00793 0.00000 0.00000 -0.00000 -1.04720 D10 2.89739 0.00471 0.00455 0.00220 0.00676 2.90415 D11 2.25179 0.00373 -0.00099 0.00029 -0.00071 2.25108 D12 -0.08681 0.00051 0.00356 0.00248 0.00605 -0.08075 D13 -1.31886 -0.00081 0.00734 0.00099 0.00833 -1.31053 D14 0.78759 -0.00076 0.00782 0.00133 0.00915 0.79674 D15 2.86533 -0.00073 0.00761 0.00158 0.00919 2.87452 D16 1.04272 0.00073 0.00160 -0.00063 0.00097 1.04369 D17 -3.13402 0.00078 0.00208 -0.00029 0.00179 -3.13223 D18 -1.05628 0.00081 0.00187 -0.00004 0.00183 -1.05445 D19 -2.87313 0.00075 0.00296 -0.00088 0.00209 -2.87105 D20 -0.80899 0.00073 0.00258 -0.00047 0.00211 -0.80687 D21 1.31194 0.00078 0.00277 -0.00021 0.00256 1.31450 D22 1.02482 -0.00071 0.00913 0.00013 0.00925 1.03407 D23 3.08896 -0.00072 0.00874 0.00054 0.00928 3.09824 D24 -1.07329 -0.00068 0.00893 0.00080 0.00973 -1.06356 D25 -3.12308 -0.00002 -0.00038 -0.00026 -0.00064 -3.12372 D26 0.00473 -0.00000 -0.00036 0.00019 -0.00017 0.00455 D27 -3.13444 -0.00001 -0.00195 0.00137 -0.00057 -3.13502 D28 -1.01286 0.00000 -0.00184 0.00141 -0.00043 -1.01330 D29 1.02752 0.00000 -0.00180 0.00139 -0.00041 1.02711 D30 -3.14151 0.00001 0.00215 -0.00164 0.00051 -3.14101 D31 -1.05281 0.00001 0.00207 -0.00162 0.00045 -1.05236 D32 1.05319 0.00001 0.00208 -0.00163 0.00045 1.05364 D33 1.05532 -0.00000 0.00195 -0.00161 0.00034 1.05566 D34 -3.13917 -0.00000 0.00188 -0.00159 0.00028 -3.13888 D35 -1.03317 -0.00000 0.00189 -0.00160 0.00028 -1.03288 D36 -1.05508 -0.00000 0.00202 -0.00165 0.00037 -1.05471 D37 1.03362 -0.00000 0.00194 -0.00162 0.00032 1.03394 D38 3.13962 -0.00000 0.00195 -0.00164 0.00032 3.13994 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016244 0.001800 NO RMS Displacement 0.005050 0.001200 NO Predicted change in Energy=-3.041174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245829 -0.165818 0.112610 2 6 0 0.939768 -0.088547 0.743014 3 7 0 1.186742 -0.409753 2.068820 4 6 0 0.451543 0.339138 3.090949 5 1 0 0.853935 1.354798 3.209612 6 1 0 -0.600636 0.411056 2.824131 7 1 0 0.526179 -0.180100 4.047735 8 6 0 -0.327260 0.136087 -1.316703 9 8 0 0.589631 0.478336 -2.035261 10 8 0 -1.595955 -0.032984 -1.773627 11 6 0 -1.798279 0.213880 -3.180882 12 6 0 -3.263425 -0.017835 -3.482722 13 1 0 -3.453924 0.160048 -4.543666 14 1 0 -3.554035 -1.043997 -3.249935 15 1 0 -3.894716 0.658590 -2.903388 16 1 0 -1.491596 1.237159 -3.405792 17 1 0 -1.153069 -0.456674 -3.751725 18 1 0 -1.160045 -0.440172 0.622175 19 6 0 2.603805 -0.532827 2.408707 20 1 0 2.698644 -1.045678 3.367013 21 1 0 3.115271 -1.130121 1.655237 22 1 0 3.103937 0.443620 2.489466 23 1 0 1.814062 0.111796 0.127538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344998 0.000000 3 N 2.436909 1.386337 0.000000 4 C 3.100293 2.435996 1.464958 0.000000 5 H 3.621213 2.859147 2.127395 1.098893 0.000000 6 H 2.794820 2.636948 2.106880 1.087863 1.776238 7 H 4.010164 3.331759 2.098854 1.091154 1.779266 8 C 1.463117 2.428632 3.748588 4.480532 4.834047 9 O 2.392964 2.857055 4.241312 5.129959 5.324166 10 O 2.323440 3.573018 4.759176 5.291014 5.723685 11 C 3.660787 4.794301 6.071132 6.664327 7.012443 12 C 4.696189 5.960593 7.125813 7.559205 7.976473 13 H 5.663829 6.878613 8.098483 8.577418 8.949771 14 H 4.798139 6.086937 7.153069 7.626568 8.179864 15 H 4.805233 6.101368 7.189258 7.411079 7.771947 16 H 3.987409 4.988147 6.313255 6.840313 7.019895 17 H 3.980046 4.971736 6.273409 7.073209 7.467912 18 H 1.081997 2.132476 2.757011 3.049489 3.738029 19 C 3.677931 2.396026 1.462443 2.420332 2.695667 20 H 4.476072 3.300775 2.091782 2.653938 3.031503 21 H 3.821855 2.578729 2.099811 3.363843 3.701965 22 H 4.152324 2.831417 2.140286 2.721744 2.532067 23 H 2.078568 1.087814 2.105735 3.269549 3.459202 6 7 8 9 10 6 H 0.000000 7 H 1.765329 0.000000 8 C 4.158948 5.441096 0.000000 9 O 5.003494 6.118857 1.214146 0.000000 10 O 4.725167 6.197850 1.359026 2.259798 0.000000 11 C 6.126451 7.603370 2.375944 2.661672 1.442998 12 C 6.859358 8.431798 3.651903 4.145765 2.387821 13 H 7.904979 9.474655 4.493316 4.769039 3.341022 14 H 6.908982 8.405383 3.942342 4.578526 2.652492 15 H 6.611861 8.280448 3.939203 4.571160 2.653099 16 H 6.347298 7.850803 2.632931 2.604932 2.070777 17 H 6.655826 7.982979 2.638685 2.618682 2.070878 18 H 2.426136 3.826937 2.187431 3.311645 2.468945 19 C 3.366294 2.669711 4.787199 4.982791 5.948088 20 H 3.647197 2.435613 5.699988 5.996259 6.774608 21 H 4.189213 3.651025 4.720883 4.752449 5.929289 22 H 3.719801 3.076047 5.133675 5.176495 6.363183 23 H 3.632070 4.136640 2.582961 2.512228 3.906867 11 12 13 14 15 11 C 0.000000 12 C 1.513754 0.000000 13 H 2.145049 1.092490 0.000000 14 H 2.160950 1.091628 1.770166 0.000000 15 H 2.160976 1.091654 1.770129 1.770582 0.000000 16 H 1.091668 2.172627 2.511107 3.079224 2.522328 17 H 1.091696 2.172221 2.510268 2.522178 3.078980 18 H 3.911314 4.631713 5.684018 4.592280 4.595139 19 C 7.153980 8.330579 9.247251 8.378576 8.477536 20 H 8.042620 9.139015 10.093895 9.103846 9.257152 21 H 7.024056 8.265807 9.123884 8.279359 8.551051 22 H 7.499157 8.742040 9.620338 8.915286 8.837999 23 H 4.899498 6.231506 7.040892 6.446678 6.486575 16 17 18 19 20 16 H 0.000000 17 H 1.761629 0.000000 18 H 4.375830 4.373937 0.000000 19 C 7.328953 7.216012 4.167355 0.000000 20 H 8.284947 8.115359 4.773913 1.091037 0.000000 21 H 7.241633 6.921524 4.452142 1.089071 1.763771 22 H 7.516827 7.608226 4.738080 1.100046 1.775488 23 H 4.967720 4.916880 3.065069 2.498592 3.551961 21 22 23 21 H 0.000000 22 H 1.781215 0.000000 23 H 2.359950 2.711565 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9700560 0.4716347 0.4344962 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5331904557 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000071 -0.002600 0.000446 Rot= 1.000000 0.000228 0.000012 0.000446 Ang= 0.06 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) = -479.914128930 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636884 0.007695194 0.002171694 2 6 0.000132388 -0.014354782 -0.003546031 3 7 0.006559610 0.011375373 0.001655573 4 6 -0.004987948 -0.004730802 -0.000293364 5 1 0.000024621 -0.000000205 -0.000016557 6 1 -0.000027465 0.000014459 -0.000003762 7 1 0.000019829 0.000004451 0.000025292 8 6 -0.000012339 0.000026472 -0.000045502 9 8 -0.000023494 -0.000013905 0.000012945 10 8 0.000023021 -0.000001238 0.000008450 11 6 -0.000001265 0.000008434 -0.000007544 12 6 0.000002635 0.000000619 0.000004344 13 1 0.000002487 0.000000555 0.000000291 14 1 -0.000001314 -0.000001297 -0.000001708 15 1 0.000001340 -0.000001070 0.000000311 16 1 0.000000992 0.000001292 0.000000319 17 1 -0.000000140 -0.000002828 0.000003289 18 1 0.000003831 -0.000006604 0.000012459 19 6 -0.000043524 -0.000006476 0.000021744 20 1 0.000001727 -0.000014924 0.000015399 21 1 -0.000033128 -0.000007714 -0.000018154 22 1 -0.000003642 0.000019946 -0.000002737 23 1 -0.000001337 -0.000004949 0.000003247 ------------------------------------------------------------------- Cartesian Forces: Max 0.014354782 RMS 0.002712800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007874679 RMS 0.001166356 Search for a local minimum. Step number 19 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -2.97D-06 DEPred=-3.04D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D+00 7.6336D-02 Trust test= 9.77D-01 RLast= 2.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00244 0.00281 0.00760 Eigenvalues --- 0.01451 0.01847 0.02129 0.02286 0.03068 Eigenvalues --- 0.05338 0.05576 0.05680 0.05778 0.06874 Eigenvalues --- 0.07193 0.07277 0.07467 0.07874 0.10940 Eigenvalues --- 0.11940 0.13005 0.13357 0.13612 0.14611 Eigenvalues --- 0.15795 0.15866 0.16012 0.16271 0.16706 Eigenvalues --- 0.18198 0.19005 0.19424 0.19867 0.21011 Eigenvalues --- 0.21681 0.22784 0.26564 0.28309 0.29480 Eigenvalues --- 0.30448 0.32810 0.32947 0.33518 0.34327 Eigenvalues --- 0.34517 0.34549 0.34568 0.34667 0.34685 Eigenvalues --- 0.34777 0.35030 0.35310 0.35648 0.36208 Eigenvalues --- 0.37311 0.38002 0.39477 0.46480 0.49670 Eigenvalues --- 0.66267 0.896921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-3.78641007D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90708 0.09141 0.01065 -0.02662 0.01748 Iteration 1 RMS(Cart)= 0.00057095 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54168 -0.00001 -0.00003 0.00001 -0.00001 2.54167 R2 2.76489 0.00003 0.00009 -0.00000 0.00009 2.76498 R3 2.04468 0.00000 0.00001 0.00001 0.00002 2.04470 R4 2.61980 0.00005 0.00014 -0.00004 0.00010 2.61990 R5 2.05567 -0.00000 -0.00002 0.00002 -0.00000 2.05567 R6 2.76837 -0.00012 -0.00019 -0.00022 -0.00040 2.76797 R7 2.76362 -0.00007 -0.00010 -0.00018 -0.00028 2.76334 R8 2.07661 0.00001 0.00007 -0.00002 0.00005 2.07666 R9 2.05576 0.00003 -0.00009 0.00018 0.00008 2.05585 R10 2.06198 0.00002 0.00010 -0.00001 0.00009 2.06207 R11 2.29440 -0.00003 -0.00004 -0.00000 -0.00004 2.29436 R12 2.56819 -0.00003 -0.00000 -0.00007 -0.00007 2.56811 R13 2.72687 0.00000 -0.00002 0.00003 0.00001 2.72688 R14 2.86058 -0.00000 -0.00000 -0.00001 -0.00002 2.86056 R15 2.06295 0.00000 0.00001 -0.00000 0.00001 2.06296 R16 2.06301 0.00000 -0.00001 -0.00000 -0.00001 2.06300 R17 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R18 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R19 2.06293 -0.00000 -0.00001 0.00000 -0.00001 2.06292 R20 2.06176 0.00002 0.00004 0.00002 0.00006 2.06182 R21 2.05805 0.00000 -0.00004 0.00005 0.00001 2.05805 R22 2.07879 0.00002 0.00003 0.00003 0.00006 2.07884 A1 2.08872 0.00002 0.00002 0.00009 0.00011 2.08883 A2 2.13961 -0.00002 0.00008 -0.00021 -0.00013 2.13948 A3 2.05484 0.00001 -0.00010 0.00012 0.00002 2.05487 A4 2.20429 0.00018 0.00018 -0.00007 0.00010 2.20439 A5 2.04189 0.00051 -0.00013 0.00014 0.00001 2.04190 A6 2.02704 -0.00016 -0.00006 -0.00008 -0.00014 2.02690 A7 2.04812 -0.00060 0.00011 -0.00030 -0.00020 2.04793 A8 1.99806 -0.00051 0.00014 0.00017 0.00030 1.99836 A9 1.94674 0.00281 0.00019 0.00013 0.00032 1.94706 A10 1.94342 -0.00005 -0.00008 -0.00018 -0.00026 1.94316 A11 1.92630 0.00003 -0.00003 0.00031 0.00027 1.92657 A12 1.91156 0.00001 0.00008 0.00001 0.00010 1.91166 A13 1.89605 0.00001 0.00005 -0.00006 -0.00001 1.89604 A14 1.89662 0.00000 -0.00002 -0.00018 -0.00020 1.89641 A15 1.88881 0.00001 0.00000 0.00010 0.00010 1.88892 A16 2.20717 0.00000 0.00006 -0.00007 -0.00001 2.20716 A17 1.93342 0.00001 -0.00005 0.00007 0.00002 1.93344 A18 2.14250 -0.00001 -0.00000 -0.00000 -0.00001 2.14250 A19 2.02361 -0.00001 -0.00003 -0.00002 -0.00005 2.02356 A20 1.87966 -0.00000 0.00000 -0.00001 -0.00001 1.87965 A21 1.89852 0.00000 0.00002 -0.00002 -0.00000 1.89852 A22 1.89863 -0.00000 -0.00001 -0.00003 -0.00004 1.89859 A23 1.95445 0.00000 0.00000 0.00002 0.00002 1.95448 A24 1.95385 -0.00000 -0.00002 0.00002 0.00000 1.95385 A25 1.87757 0.00000 0.00000 0.00002 0.00003 1.87760 A26 1.91504 -0.00000 -0.00001 -0.00002 -0.00003 1.91501 A27 1.93804 0.00000 -0.00000 0.00002 0.00002 1.93806 A28 1.93805 -0.00000 0.00000 0.00000 0.00000 1.93805 A29 1.88991 -0.00000 0.00000 -0.00001 -0.00001 1.88991 A30 1.88982 0.00000 0.00001 0.00000 0.00001 1.88983 A31 1.89163 -0.00000 0.00000 0.00000 0.00001 1.89163 A32 1.90490 0.00001 0.00005 0.00007 0.00012 1.90502 A33 1.91817 -0.00006 -0.00018 -0.00018 -0.00036 1.91781 A34 1.96373 -0.00001 -0.00000 0.00003 0.00003 1.96376 A35 1.88500 0.00002 0.00006 -0.00002 0.00005 1.88504 A36 1.88940 0.00001 0.00008 0.00001 0.00010 1.88949 A37 1.90085 0.00003 -0.00001 0.00009 0.00008 1.90093 D1 -3.07915 -0.00208 -0.00000 -0.00020 -0.00020 -3.07935 D2 -0.09543 0.00207 -0.00009 -0.00029 -0.00038 -0.09581 D3 0.06868 -0.00208 -0.00001 0.00009 0.00008 0.06876 D4 3.05241 0.00207 -0.00010 -0.00000 -0.00010 3.05231 D5 -0.01492 0.00001 0.00007 0.00024 0.00031 -0.01461 D6 3.11274 -0.00000 0.00003 0.00020 0.00023 3.11297 D7 3.12073 0.00000 0.00008 -0.00003 0.00005 3.12078 D8 -0.03479 -0.00000 0.00004 -0.00008 -0.00003 -0.03483 D9 -1.04720 0.00787 0.00000 0.00000 0.00000 -1.04720 D10 2.90415 0.00466 -0.00059 -0.00005 -0.00064 2.90351 D11 2.25108 0.00371 0.00010 0.00008 0.00017 2.25126 D12 -0.08075 0.00049 -0.00049 0.00002 -0.00047 -0.08122 D13 -1.31053 -0.00087 0.00085 -0.00016 0.00069 -1.30983 D14 0.79674 -0.00087 0.00084 -0.00015 0.00069 0.79743 D15 2.87452 -0.00084 0.00088 0.00017 0.00105 2.87556 D16 1.04369 0.00086 0.00140 -0.00008 0.00132 1.04501 D17 -3.13223 0.00085 0.00139 -0.00007 0.00132 -3.13091 D18 -1.05445 0.00089 0.00142 0.00025 0.00167 -1.05278 D19 -2.87105 0.00079 0.00091 -0.00000 0.00090 -2.87014 D20 -0.80687 0.00079 0.00091 -0.00009 0.00082 -0.80605 D21 1.31450 0.00078 0.00077 -0.00008 0.00068 1.31519 D22 1.03407 -0.00078 0.00039 0.00014 0.00053 1.03460 D23 3.09824 -0.00078 0.00039 0.00006 0.00045 3.09869 D24 -1.06356 -0.00079 0.00025 0.00006 0.00031 -1.06325 D25 -3.12372 0.00000 -0.00001 0.00003 0.00002 -3.12369 D26 0.00455 -0.00000 -0.00004 -0.00002 -0.00006 0.00450 D27 -3.13502 -0.00000 -0.00019 -0.00017 -0.00037 -3.13538 D28 -1.01330 -0.00000 -0.00018 -0.00017 -0.00035 -1.01364 D29 1.02711 0.00000 -0.00017 -0.00017 -0.00034 1.02677 D30 -3.14101 0.00000 0.00014 -0.00022 -0.00008 -3.14109 D31 -1.05236 0.00000 0.00013 -0.00023 -0.00010 -1.05246 D32 1.05364 0.00000 0.00013 -0.00021 -0.00008 1.05356 D33 1.05566 0.00000 0.00011 -0.00020 -0.00009 1.05557 D34 -3.13888 -0.00000 0.00011 -0.00021 -0.00010 -3.13899 D35 -1.03288 0.00000 0.00011 -0.00019 -0.00008 -1.03296 D36 -1.05471 -0.00000 0.00012 -0.00025 -0.00014 -1.05484 D37 1.03394 -0.00000 0.00011 -0.00026 -0.00015 1.03379 D38 3.13994 -0.00000 0.00011 -0.00024 -0.00013 3.13981 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.743174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245721 -0.165849 0.112566 2 6 0 0.939815 -0.088385 0.743046 3 7 0 1.186892 -0.409478 2.068917 4 6 0 0.451570 0.339393 3.090666 5 1 0 0.853537 1.355353 3.208468 6 1 0 -0.600817 0.410643 2.824308 7 1 0 0.527027 -0.179025 4.047885 8 6 0 -0.327294 0.136205 -1.316754 9 8 0 0.589530 0.478467 -2.035357 10 8 0 -1.595983 -0.032848 -1.773586 11 6 0 -1.798349 0.214141 -3.180819 12 6 0 -3.263393 -0.018069 -3.482726 13 1 0 -3.453910 0.159983 -4.543638 14 1 0 -3.553627 -1.044397 -3.250192 15 1 0 -3.894951 0.657987 -2.903258 16 1 0 -1.492011 1.237561 -3.405575 17 1 0 -1.152881 -0.456129 -3.751697 18 1 0 -1.159883 -0.440253 0.622221 19 6 0 2.603707 -0.533208 2.408960 20 1 0 2.698335 -1.046751 3.366955 21 1 0 3.114788 -1.130256 1.655029 22 1 0 3.104212 0.443035 2.490280 23 1 0 1.814154 0.111879 0.127608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344992 0.000000 3 N 2.437015 1.386392 0.000000 4 C 3.100091 2.435713 1.464745 0.000000 5 H 3.620363 2.858344 2.127047 1.098922 0.000000 6 H 2.794992 2.637088 2.106921 1.087907 1.776289 7 H 4.010492 3.331752 2.098772 1.091201 1.779198 8 C 1.463164 2.428741 3.748773 4.480320 4.833045 9 O 2.392981 2.857191 4.241504 5.129765 5.323188 10 O 2.323459 3.573064 4.759314 5.290745 5.722596 11 C 3.660797 4.794349 6.071268 6.664034 7.011266 12 C 4.696201 5.960625 7.125937 7.558982 7.975430 13 H 5.663821 6.878629 8.098593 8.577153 8.948639 14 H 4.798148 6.086947 7.153220 7.626464 8.179008 15 H 4.805287 6.101440 7.189377 7.410862 7.770950 16 H 3.987495 4.988283 6.313424 6.839982 7.018620 17 H 3.979916 4.971652 6.273457 7.072839 7.466664 18 H 1.082006 2.132403 2.757032 3.049237 3.737209 19 C 3.677992 2.396179 1.462294 2.420299 2.696103 20 H 4.475991 3.300872 2.091764 2.654370 3.032903 21 H 3.821295 2.578316 2.099431 3.363578 3.701984 22 H 4.152868 2.831933 2.140197 2.721712 2.532521 23 H 2.078569 1.087813 2.105695 3.269268 3.458426 6 7 8 9 10 6 H 0.000000 7 H 1.765469 0.000000 8 C 4.159150 5.441378 0.000000 9 O 5.003785 6.118990 1.214125 0.000000 10 O 4.725216 6.198230 1.358986 2.259741 0.000000 11 C 6.126520 7.603691 2.375882 2.661563 1.443004 12 C 6.859430 8.432277 3.651836 4.145653 2.387810 13 H 7.905036 9.475075 4.493225 4.768890 3.340998 14 H 6.909108 8.406101 3.942236 4.578284 2.652540 15 H 6.611922 8.280874 3.939217 4.571220 2.653049 16 H 6.347398 7.850942 2.633006 2.605098 2.070782 17 H 6.655817 7.983255 2.638446 2.618260 2.070852 18 H 2.426059 3.827411 2.187495 3.311678 2.469019 19 C 3.366355 2.669105 4.787466 4.983207 5.948231 20 H 3.647310 2.435404 5.700083 5.996526 6.774534 21 H 4.188951 3.650632 4.720524 4.752249 5.928833 22 H 3.720198 3.074895 5.134480 5.177477 6.363870 23 H 3.632291 4.136411 2.583133 2.512471 3.906983 11 12 13 14 15 11 C 0.000000 12 C 1.513745 0.000000 13 H 2.145015 1.092489 0.000000 14 H 2.160957 1.091631 1.770163 0.000000 15 H 2.160967 1.091650 1.770132 1.770586 0.000000 16 H 1.091671 2.172637 2.511058 3.079243 2.522370 17 H 1.091692 2.172211 2.510278 2.522132 3.078969 18 H 3.911392 4.631802 5.684095 4.592448 4.595186 19 C 7.154178 8.330678 9.247370 8.378549 8.477687 20 H 8.042596 9.138846 10.093750 9.103497 9.257058 21 H 7.023656 8.265269 9.123375 8.278667 8.550570 22 H 7.499924 8.742757 9.621075 8.915845 8.838820 23 H 4.899625 6.231604 7.040977 6.446672 6.486777 16 17 18 19 20 16 H 0.000000 17 H 1.761646 0.000000 18 H 4.375901 4.373952 0.000000 19 C 7.329349 7.216065 4.167216 0.000000 20 H 8.285182 8.115165 4.773599 1.091070 0.000000 21 H 7.241469 6.920992 4.451473 1.089075 1.763831 22 H 7.517822 7.608785 4.738391 1.100076 1.775600 23 H 4.968025 4.916802 3.065027 2.498820 3.552121 21 22 23 21 H 0.000000 22 H 1.781292 0.000000 23 H 2.359568 2.712218 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9702895 0.4716246 0.4344981 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.5371744447 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.87D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000003 0.000107 -0.000000 Rot= 1.000000 0.000005 -0.000001 0.000006 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) = -479.914129093 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001659614 0.007710746 0.002186134 2 6 0.000210633 -0.014388899 -0.003535671 3 7 0.006431978 0.011306454 0.001546014 4 6 -0.004986739 -0.004644817 -0.000183659 5 1 -0.000000945 0.000004828 0.000000863 6 1 0.000004257 0.000001697 -0.000000839 7 1 0.000001245 0.000003608 -0.000003703 8 6 -0.000002426 0.000000281 -0.000001581 9 8 0.000003663 0.000000429 0.000001376 10 8 0.000004217 0.000000656 0.000005702 11 6 -0.000001712 0.000000039 -0.000003371 12 6 0.000000949 0.000001348 -0.000000498 13 1 -0.000000746 0.000000822 -0.000000512 14 1 0.000000435 0.000000566 -0.000000729 15 1 -0.000000543 0.000000157 0.000000404 16 1 -0.000000298 -0.000001049 0.000000133 17 1 0.000000203 0.000000182 -0.000000741 18 1 0.000002274 -0.000003645 0.000002040 19 6 0.000000162 0.000000531 -0.000010142 20 1 -0.000003342 -0.000000393 -0.000001524 21 1 -0.000000252 -0.000001965 0.000002263 22 1 -0.000001026 0.000003704 0.000001802 23 1 -0.000002373 0.000004721 -0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.014388899 RMS 0.002704391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007871024 RMS 0.001165695 Search for a local minimum. Step number 20 out of a maximum of 107 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -1.63D-07 DEPred=-1.74D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 3.65D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00236 0.00242 0.00279 0.00760 Eigenvalues --- 0.01429 0.01875 0.02131 0.02311 0.03045 Eigenvalues --- 0.05336 0.05585 0.05680 0.05778 0.06870 Eigenvalues --- 0.07217 0.07239 0.07397 0.07884 0.10939 Eigenvalues --- 0.11924 0.12875 0.13612 0.13777 0.15362 Eigenvalues --- 0.15864 0.16002 0.16022 0.16282 0.16795 Eigenvalues --- 0.18261 0.18937 0.19526 0.19954 0.21064 Eigenvalues --- 0.21680 0.22759 0.26570 0.28311 0.29108 Eigenvalues --- 0.30439 0.32725 0.33119 0.33549 0.34152 Eigenvalues --- 0.34527 0.34555 0.34573 0.34659 0.34679 Eigenvalues --- 0.34786 0.34998 0.35334 0.35610 0.36182 Eigenvalues --- 0.37233 0.37857 0.39551 0.46259 0.49624 Eigenvalues --- 0.66470 0.896491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-1.36818794D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97059 0.05497 -0.01650 -0.00657 -0.00384 RFO-DIIS coefs: 0.00135 Iteration 1 RMS(Cart)= 0.00010200 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54167 -0.00001 0.00000 -0.00002 -0.00002 2.54165 R2 2.76498 -0.00000 0.00001 -0.00000 0.00000 2.76498 R3 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R4 2.61990 0.00000 0.00001 0.00003 0.00003 2.61993 R5 2.05567 0.00000 -0.00001 0.00001 -0.00000 2.05567 R6 2.76797 0.00000 0.00001 -0.00001 -0.00000 2.76796 R7 2.76334 -0.00001 0.00002 -0.00002 0.00000 2.76334 R8 2.07666 0.00000 0.00003 -0.00001 0.00002 2.07668 R9 2.05585 -0.00000 -0.00003 0.00003 -0.00001 2.05584 R10 2.06207 -0.00001 -0.00000 -0.00001 -0.00002 2.06206 R11 2.29436 0.00000 -0.00001 0.00001 0.00000 2.29437 R12 2.56811 -0.00000 0.00000 -0.00002 -0.00002 2.56810 R13 2.72688 0.00000 -0.00000 0.00002 0.00002 2.72690 R14 2.86056 0.00000 -0.00000 -0.00000 -0.00000 2.86056 R15 2.06296 -0.00000 0.00000 -0.00001 -0.00000 2.06295 R16 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R17 2.06450 0.00000 0.00000 0.00000 0.00000 2.06451 R18 2.06288 -0.00000 0.00000 -0.00000 -0.00000 2.06288 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06182 -0.00000 0.00000 -0.00001 -0.00001 2.06182 R21 2.05805 -0.00000 -0.00001 0.00001 -0.00000 2.05805 R22 2.07884 0.00000 -0.00001 0.00001 0.00001 2.07885 A1 2.08883 -0.00000 -0.00001 -0.00001 -0.00002 2.08881 A2 2.13948 -0.00000 0.00000 -0.00001 -0.00001 2.13947 A3 2.05487 0.00001 0.00001 0.00002 0.00003 2.05489 A4 2.20439 0.00016 0.00000 -0.00006 -0.00006 2.20434 A5 2.04190 0.00051 -0.00001 0.00002 0.00001 2.04191 A6 2.02690 -0.00014 0.00001 0.00006 0.00007 2.02697 A7 2.04793 -0.00055 0.00001 0.00003 0.00004 2.04796 A8 1.99836 -0.00054 -0.00005 -0.00003 -0.00008 1.99828 A9 1.94706 0.00279 -0.00002 -0.00002 -0.00004 1.94702 A10 1.94316 0.00000 0.00005 -0.00004 0.00001 1.94317 A11 1.92657 -0.00000 -0.00004 0.00004 0.00000 1.92658 A12 1.91166 0.00000 -0.00004 0.00004 -0.00000 1.91166 A13 1.89604 -0.00000 0.00000 -0.00003 -0.00003 1.89601 A14 1.89641 -0.00000 -0.00002 0.00000 -0.00001 1.89640 A15 1.88892 0.00000 0.00004 -0.00001 0.00003 1.88894 A16 2.20716 -0.00000 0.00000 -0.00002 -0.00002 2.20714 A17 1.93344 -0.00000 -0.00000 0.00001 0.00000 1.93344 A18 2.14250 0.00000 0.00000 0.00001 0.00002 2.14251 A19 2.02356 0.00000 -0.00000 0.00002 0.00001 2.02357 A20 1.87965 0.00000 0.00000 0.00000 0.00000 1.87966 A21 1.89852 -0.00000 0.00000 -0.00001 -0.00001 1.89851 A22 1.89859 0.00000 -0.00000 0.00001 0.00000 1.89860 A23 1.95448 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A24 1.95385 -0.00000 -0.00001 0.00001 0.00000 1.95385 A25 1.87760 0.00000 -0.00000 0.00000 0.00000 1.87760 A26 1.91501 0.00000 -0.00000 0.00001 0.00000 1.91501 A27 1.93806 -0.00000 0.00000 -0.00000 -0.00000 1.93805 A28 1.93805 0.00000 -0.00000 0.00000 0.00000 1.93805 A29 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A30 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A31 1.89163 -0.00000 -0.00000 -0.00000 -0.00000 1.89163 A32 1.90502 -0.00001 0.00001 -0.00005 -0.00004 1.90498 A33 1.91781 0.00000 0.00003 -0.00001 0.00002 1.91783 A34 1.96376 -0.00000 0.00002 -0.00003 -0.00002 1.96374 A35 1.88504 0.00000 -0.00001 0.00001 -0.00000 1.88504 A36 1.88949 0.00000 -0.00002 0.00003 0.00001 1.88950 A37 1.90093 0.00000 -0.00002 0.00005 0.00003 1.90096 D1 -3.07935 -0.00208 0.00002 -0.00011 -0.00008 -3.07943 D2 -0.09581 0.00208 0.00005 0.00007 0.00012 -0.09569 D3 0.06876 -0.00208 -0.00004 -0.00016 -0.00019 0.06857 D4 3.05231 0.00207 -0.00001 0.00002 0.00001 3.05232 D5 -0.01461 -0.00000 -0.00001 -0.00003 -0.00004 -0.01464 D6 3.11297 -0.00000 0.00001 -0.00003 -0.00002 3.11295 D7 3.12078 0.00000 0.00005 0.00002 0.00007 3.12085 D8 -0.03483 0.00000 0.00006 0.00002 0.00008 -0.03475 D9 -1.04720 0.00787 -0.00000 0.00000 -0.00000 -1.04720 D10 2.90351 0.00468 0.00009 0.00003 0.00011 2.90362 D11 2.25126 0.00370 -0.00003 -0.00017 -0.00020 2.25106 D12 -0.08122 0.00050 0.00006 -0.00014 -0.00008 -0.08131 D13 -1.30983 -0.00085 0.00019 0.00002 0.00021 -1.30962 D14 0.79743 -0.00085 0.00020 -0.00002 0.00018 0.79761 D15 2.87556 -0.00085 0.00021 0.00001 0.00022 2.87578 D16 1.04501 0.00085 0.00009 -0.00001 0.00008 1.04509 D17 -3.13091 0.00085 0.00010 -0.00005 0.00005 -3.13086 D18 -1.05278 0.00085 0.00010 -0.00001 0.00009 -1.05269 D19 -2.87014 0.00079 -0.00010 0.00003 -0.00007 -2.87021 D20 -0.80605 0.00079 -0.00009 0.00000 -0.00008 -0.80614 D21 1.31519 0.00080 -0.00008 0.00004 -0.00004 1.31515 D22 1.03460 -0.00080 -0.00003 0.00003 0.00000 1.03461 D23 3.09869 -0.00080 -0.00002 0.00000 -0.00001 3.09868 D24 -1.06325 -0.00079 -0.00001 0.00004 0.00003 -1.06322 D25 -3.12369 -0.00000 -0.00002 -0.00000 -0.00002 -3.12372 D26 0.00450 -0.00000 -0.00001 -0.00001 -0.00001 0.00449 D27 -3.13538 0.00000 0.00001 0.00005 0.00006 -3.13532 D28 -1.01364 0.00000 0.00001 0.00004 0.00005 -1.01359 D29 1.02677 0.00000 0.00001 0.00003 0.00005 1.02682 D30 -3.14109 -0.00000 -0.00003 -0.00006 -0.00009 -3.14118 D31 -1.05246 -0.00000 -0.00003 -0.00006 -0.00009 -1.05255 D32 1.05356 -0.00000 -0.00003 -0.00006 -0.00009 1.05347 D33 1.05557 -0.00000 -0.00004 -0.00004 -0.00008 1.05549 D34 -3.13899 -0.00000 -0.00004 -0.00004 -0.00008 -3.13907 D35 -1.03296 -0.00000 -0.00004 -0.00004 -0.00008 -1.03304 D36 -1.05484 0.00000 -0.00003 -0.00005 -0.00008 -1.05492 D37 1.03379 0.00000 -0.00003 -0.00005 -0.00008 1.03371 D38 3.13981 0.00000 -0.00003 -0.00005 -0.00008 3.13973 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.689899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.345 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4632 -DE/DX = 0.0 ! ! R3 R(1,18) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3864 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4647 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4623 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2141 -DE/DX = 0.0 ! ! R12 R(8,10) 1.359 -DE/DX = 0.0 ! ! R13 R(10,11) 1.443 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5137 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0911 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0891 -DE/DX = 0.0 ! ! R22 R(19,22) 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.681 -DE/DX = 0.0 ! ! A2 A(2,1,18) 122.5829 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.7351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.3023 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 116.9921 -DE/DX = 0.0005 ! ! A6 A(3,2,23) 116.1329 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.3377 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 114.4979 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 111.5584 -DE/DX = 0.0028 ! ! A10 A(3,4,5) 111.3347 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.3845 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.5301 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.635 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.6565 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.2269 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.4609 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.7779 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.7561 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9414 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6963 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.7771 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.7814 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9832 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9472 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5785 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7219 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0424 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.042 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2837 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2795 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3826 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.1496 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.8824 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.5149 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.005 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.26 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.9152 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.4338 -DE/DX = -0.0021 ! ! D2 D(8,1,2,23) -5.4894 -DE/DX = 0.0021 ! ! D3 D(18,1,2,3) 3.9399 -DE/DX = -0.0021 ! ! D4 D(18,1,2,23) 174.8842 -DE/DX = 0.0021 ! ! D5 D(2,1,8,9) -0.8369 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 178.3602 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 178.8074 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -1.9955 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -59.9999 -DE/DX = 0.0079 ! ! D10 D(1,2,3,19) 166.3587 -DE/DX = 0.0047 ! ! D11 D(23,2,3,4) 128.9876 -DE/DX = 0.0037 ! ! D12 D(23,2,3,19) -4.6538 -DE/DX = 0.0005 ! ! D13 D(2,3,4,5) -75.0479 -DE/DX = -0.0008 ! ! D14 D(2,3,4,6) 45.6893 -DE/DX = -0.0009 ! ! D15 D(2,3,4,7) 164.7576 -DE/DX = -0.0009 ! ! D16 D(19,3,4,5) 59.8748 -DE/DX = 0.0009 ! ! D17 D(19,3,4,6) -179.388 -DE/DX = 0.0008 ! ! D18 D(19,3,4,7) -60.3196 -DE/DX = 0.0009 ! ! D19 D(2,3,19,20) -164.4471 -DE/DX = 0.0008 ! ! D20 D(2,3,19,21) -46.1835 -DE/DX = 0.0008 ! ! D21 D(2,3,19,22) 75.3547 -DE/DX = 0.0008 ! ! D22 D(4,3,19,20) 59.2784 -DE/DX = -0.0008 ! ! D23 D(4,3,19,21) 177.542 -DE/DX = -0.0008 ! ! D24 D(4,3,19,22) -60.9198 -DE/DX = -0.0008 ! ! D25 D(1,8,10,11) -178.9745 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.2576 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.6442 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.0773 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.8298 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9711 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3015 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3647 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4797 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8507 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.1845 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.438 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2315 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.8978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04423852 RMS(Int)= 0.01552996 Iteration 2 RMS(Cart)= 0.00227101 RMS(Int)= 0.01550160 Iteration 3 RMS(Cart)= 0.00002357 RMS(Int)= 0.01550160 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01550160 Iteration 1 RMS(Cart)= 0.02447137 RMS(Int)= 0.00826681 Iteration 2 RMS(Cart)= 0.01302805 RMS(Int)= 0.00923747 Iteration 3 RMS(Cart)= 0.00695770 RMS(Int)= 0.01040971 Iteration 4 RMS(Cart)= 0.00372182 RMS(Int)= 0.01116621 Iteration 5 RMS(Cart)= 0.00199259 RMS(Int)= 0.01160048 Iteration 6 RMS(Cart)= 0.00106726 RMS(Int)= 0.01184047 Iteration 7 RMS(Cart)= 0.00057178 RMS(Int)= 0.01197101 Iteration 8 RMS(Cart)= 0.00030637 RMS(Int)= 0.01204151 Iteration 9 RMS(Cart)= 0.00016417 RMS(Int)= 0.01207944 Iteration 10 RMS(Cart)= 0.00008797 RMS(Int)= 0.01209980 Iteration 11 RMS(Cart)= 0.00004714 RMS(Int)= 0.01211073 Iteration 12 RMS(Cart)= 0.00002526 RMS(Int)= 0.01211659 Iteration 13 RMS(Cart)= 0.00001354 RMS(Int)= 0.01211973 Iteration 14 RMS(Cart)= 0.00000726 RMS(Int)= 0.01212142 Iteration 15 RMS(Cart)= 0.00000389 RMS(Int)= 0.01212232 Iteration 16 RMS(Cart)= 0.00000208 RMS(Int)= 0.01212280 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.01212306 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.01212320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213592 -0.191929 0.119565 2 6 0 0.983862 -0.168799 0.731805 3 7 0 1.227329 -0.413101 2.074828 4 6 0 0.366405 0.287522 3.031552 5 1 0 0.655650 1.343549 3.131815 6 1 0 -0.673003 0.240453 2.711530 7 1 0 0.444610 -0.189928 4.009718 8 6 0 -0.298995 0.082492 -1.315121 9 8 0 0.625286 0.355435 -2.053884 10 8 0 -1.582113 -0.023439 -1.750562 11 6 0 -1.790958 0.203481 -3.160249 12 6 0 -3.271451 0.049318 -3.436650 13 1 0 -3.467272 0.214527 -4.498682 14 1 0 -3.616532 -0.953370 -3.176707 15 1 0 -3.854656 0.773386 -2.864193 16 1 0 -1.429836 1.202484 -3.412644 17 1 0 -1.193412 -0.515476 -3.724380 18 1 0 -1.134397 -0.402002 0.647882 19 6 0 2.649091 -0.460195 2.414221 20 1 0 2.769271 -0.940088 3.386775 21 1 0 3.186399 -1.054910 1.676808 22 1 0 3.103435 0.540543 2.465104 23 1 0 1.859625 0.020046 0.114776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345091 0.000000 3 N 2.438898 1.386604 0.000000 4 C 3.007647 2.424524 1.465395 0.000000 5 H 3.490978 2.855690 2.128346 1.099503 0.000000 6 H 2.667639 2.613809 2.108028 1.088576 1.777295 7 H 3.945444 3.322041 2.099108 1.091277 1.779552 8 C 1.463190 2.428740 3.750604 4.402086 4.719836 9 O 2.393158 2.857177 4.242566 5.092474 5.279088 10 O 2.323491 3.573164 4.762185 5.173203 5.542007 11 C 3.660820 4.794403 6.074229 6.557413 6.846584 12 C 4.696314 5.960812 7.129463 7.424848 7.761565 13 H 5.663907 6.878774 8.102112 8.450256 8.746294 14 H 4.798458 6.087334 7.164740 7.479711 7.957689 15 H 4.805412 6.101653 7.185280 7.267270 7.524629 16 H 3.987497 4.988267 6.307375 6.752132 6.870159 17 H 3.980030 4.971749 6.285004 6.980003 7.340463 18 H 1.082188 2.132709 2.759356 2.899954 3.524364 19 C 3.678637 2.385042 1.462469 2.480088 2.782489 20 H 4.486856 3.291115 2.092010 2.721576 3.122082 21 H 3.837928 2.555268 2.099595 3.404383 3.778140 22 H 4.128043 2.828442 2.140450 2.806460 2.661010 23 H 2.084031 1.087819 2.104571 3.287679 3.507669 6 7 8 9 10 6 H 0.000000 7 H 1.766234 0.000000 8 C 4.047067 5.383408 0.000000 9 O 4.940440 6.090759 1.214316 0.000000 10 O 4.561402 6.108695 1.359125 2.260124 0.000000 11 C 5.977372 7.520702 2.375939 2.661835 1.443027 12 C 6.677468 8.325548 3.652052 4.146120 2.387897 13 H 7.732772 9.373328 4.493381 4.769269 3.341050 14 H 6.690360 8.289779 3.942659 4.578943 2.652833 15 H 6.441709 8.164699 3.939503 4.571779 2.653216 16 H 6.245303 7.780991 2.633018 2.605235 2.070892 17 H 6.501014 7.912356 2.638574 2.618531 2.071025 18 H 2.210040 3.720240 2.187695 3.312059 2.469067 19 C 3.408169 2.734665 4.784738 4.972424 5.953088 20 H 3.701200 2.520882 5.706817 5.989643 6.794632 21 H 4.200429 3.702441 4.732156 4.739878 5.962341 22 H 3.796349 3.160502 5.106510 5.157203 6.328055 23 H 3.633995 4.149330 2.590009 2.517770 3.914963 11 12 13 14 15 11 C 0.000000 12 C 1.513943 0.000000 13 H 2.145124 1.092498 0.000000 14 H 2.161317 1.091803 1.770276 0.000000 15 H 2.161317 1.091838 1.770295 1.770891 0.000000 16 H 1.091843 2.172997 2.511311 3.079774 2.522831 17 H 1.091881 2.172562 2.510555 2.522539 3.079498 18 H 3.911462 4.631856 5.684147 4.592655 4.595216 19 C 7.157459 8.339372 9.254911 8.411880 8.466528 20 H 8.060208 9.166700 10.119686 9.157399 9.267524 21 H 7.053705 8.310873 9.166215 8.357439 8.575536 22 H 7.464133 8.701217 9.579916 8.900548 8.767591 23 H 4.907768 6.240307 7.049656 6.462947 6.488049 16 17 18 19 20 16 H 0.000000 17 H 1.761948 0.000000 18 H 4.376017 4.374132 0.000000 19 C 7.304417 7.242258 4.175898 0.000000 20 H 8.273767 8.151790 4.798927 1.091147 0.000000 21 H 7.232426 6.974709 4.489350 1.089111 1.763850 22 H 7.452290 7.608402 4.706369 1.100224 1.775784 23 H 4.966025 4.934261 3.070260 2.478172 3.529206 21 22 23 21 H 0.000000 22 H 1.781506 0.000000 23 H 2.314261 2.709617 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9014385 0.4783155 0.4367005 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.1278905217 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.11D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.023011 -0.028691 0.002371 Rot= 0.999975 0.003883 -0.000800 0.005919 Ang= 0.82 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) = -479.916414226 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672584 0.005468199 -0.000854652 2 6 -0.001265340 -0.006502811 0.002847000 3 7 0.002859595 0.009129648 -0.011927709 4 6 0.002332814 -0.005528734 0.002900908 5 1 -0.000151128 -0.000488649 -0.000262006 6 1 0.001619317 -0.000387001 0.000456823 7 1 -0.000126273 0.000126366 0.000243252 8 6 0.000408998 -0.001698360 0.001312914 9 8 0.000067765 0.000401199 -0.000273226 10 8 -0.000297538 0.000185245 -0.000388591 11 6 0.000056686 0.000097180 0.000149859 12 6 0.000022183 0.000006012 0.000039139 13 1 -0.000022235 -0.000000604 -0.000005116 14 1 0.000043576 0.000096365 -0.000011969 15 1 0.000065675 -0.000075580 -0.000052914 16 1 -0.000073116 -0.000102040 -0.000041655 17 1 -0.000073305 0.000074407 0.000046770 18 1 0.000179205 0.000063297 -0.000914515 19 6 -0.002884665 0.002506504 0.006725954 20 1 0.000478512 0.000047958 0.000245692 21 1 -0.000940698 0.000115783 0.000052317 22 1 -0.000038579 -0.000289587 0.000060886 23 1 -0.000588867 -0.003244798 -0.000349160 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927709 RMS 0.002540747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009712049 RMS 0.001739334 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00217 0.00236 0.00242 0.00279 0.00760 Eigenvalues --- 0.01456 0.01871 0.02128 0.02291 0.03038 Eigenvalues --- 0.05336 0.05586 0.05679 0.05779 0.06869 Eigenvalues --- 0.07217 0.07237 0.07399 0.07879 0.10940 Eigenvalues --- 0.11938 0.12889 0.13611 0.13846 0.15362 Eigenvalues --- 0.15865 0.16009 0.16074 0.16281 0.16926 Eigenvalues --- 0.18239 0.19047 0.19621 0.20015 0.21113 Eigenvalues --- 0.21806 0.22761 0.26571 0.28311 0.29149 Eigenvalues --- 0.30441 0.32761 0.33150 0.33550 0.34152 Eigenvalues --- 0.34527 0.34555 0.34573 0.34658 0.34679 Eigenvalues --- 0.34785 0.34998 0.35334 0.35612 0.36187 Eigenvalues --- 0.37246 0.37928 0.39584 0.46241 0.49617 Eigenvalues --- 0.66515 0.896501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09271227D-03 EMin= 2.16642111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05069160 RMS(Int)= 0.00130784 Iteration 2 RMS(Cart)= 0.00244045 RMS(Int)= 0.00031007 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00031007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031007 Iteration 1 RMS(Cart)= 0.00009577 RMS(Int)= 0.00003321 Iteration 2 RMS(Cart)= 0.00005117 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00002734 RMS(Int)= 0.00004182 Iteration 4 RMS(Cart)= 0.00001461 RMS(Int)= 0.00004485 Iteration 5 RMS(Cart)= 0.00000780 RMS(Int)= 0.00004659 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00004754 Iteration 7 RMS(Cart)= 0.00000223 RMS(Int)= 0.00004806 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00004834 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54185 0.00153 0.00000 0.00332 0.00332 2.54517 R2 2.76503 -0.00096 0.00000 -0.00334 -0.00334 2.76168 R3 2.04504 -0.00061 0.00000 -0.00109 -0.00109 2.04395 R4 2.62030 -0.00183 0.00000 -0.02127 -0.02127 2.59903 R5 2.05568 -0.00084 0.00000 -0.00186 -0.00186 2.05382 R6 2.76919 -0.00298 0.00000 -0.00367 -0.00367 2.76553 R7 2.76367 -0.00172 0.00000 -0.00086 -0.00086 2.76281 R8 2.07776 -0.00053 0.00000 -0.00337 -0.00337 2.07439 R9 2.05711 -0.00166 0.00000 -0.00013 -0.00013 2.05698 R10 2.06221 0.00015 0.00000 -0.00214 -0.00214 2.06007 R11 2.29473 0.00031 0.00000 0.00062 0.00062 2.29534 R12 2.56837 0.00033 0.00000 0.00109 0.00109 2.56947 R13 2.72692 -0.00011 0.00000 0.00049 0.00049 2.72741 R14 2.86094 -0.00010 0.00000 -0.00022 -0.00022 2.86071 R15 2.06328 -0.00011 0.00000 -0.00061 -0.00061 2.06267 R16 2.06336 -0.00011 0.00000 -0.00018 -0.00018 2.06317 R17 2.06452 0.00001 0.00000 0.00001 0.00001 2.06453 R18 2.06321 -0.00010 0.00000 -0.00032 -0.00032 2.06289 R19 2.06328 -0.00011 0.00000 -0.00013 -0.00013 2.06315 R20 2.06197 0.00025 0.00000 0.00102 0.00102 2.06299 R21 2.05812 -0.00056 0.00000 -0.00001 -0.00001 2.05812 R22 2.07912 -0.00028 0.00000 -0.00198 -0.00198 2.07714 A1 2.08867 -0.00064 0.00000 -0.00577 -0.00577 2.08291 A2 2.13958 0.00103 0.00000 0.00447 0.00447 2.14405 A3 2.05491 -0.00039 0.00000 0.00131 0.00131 2.05623 A4 2.20700 0.00321 0.00000 0.00779 0.00622 2.21322 A5 2.05049 -0.00184 0.00000 -0.01015 -0.01173 2.03876 A6 2.02486 -0.00135 0.00000 -0.00164 -0.00322 2.02164 A7 2.03193 0.00562 0.00000 0.03194 0.03230 2.06423 A8 1.98356 0.00496 0.00000 0.03298 0.03331 2.01688 A9 2.02087 -0.00971 0.00000 -0.05379 -0.05426 1.96661 A10 1.94356 -0.00014 0.00000 -0.00250 -0.00250 1.94106 A11 1.92662 -0.00048 0.00000 0.00296 0.00296 1.92957 A12 1.91126 0.00047 0.00000 0.00473 0.00473 1.91599 A13 1.89602 0.00027 0.00000 -0.00342 -0.00342 1.89261 A14 1.89613 -0.00001 0.00000 0.00112 0.00112 1.89725 A15 1.88917 -0.00011 0.00000 -0.00300 -0.00301 1.88616 A16 2.20714 0.00010 0.00000 0.00015 0.00015 2.20729 A17 1.93331 0.00026 0.00000 0.00174 0.00174 1.93505 A18 2.14265 -0.00035 0.00000 -0.00187 -0.00187 2.14078 A19 2.02345 -0.00002 0.00000 -0.00010 -0.00010 2.02336 A20 1.87955 0.00001 0.00000 -0.00035 -0.00035 1.87920 A21 1.89847 0.00006 0.00000 -0.00028 -0.00028 1.89819 A22 1.89861 -0.00000 0.00000 0.00034 0.00034 1.89896 A23 1.95455 -0.00005 0.00000 -0.00023 -0.00023 1.95432 A24 1.95389 -0.00001 0.00000 0.00021 0.00021 1.95411 A25 1.87762 0.00001 0.00000 0.00031 0.00031 1.87792 A26 1.91491 0.00004 0.00000 0.00052 0.00052 1.91543 A27 1.93813 -0.00002 0.00000 0.00023 0.00023 1.93836 A28 1.93810 -0.00001 0.00000 -0.00049 -0.00049 1.93760 A29 1.88985 -0.00000 0.00000 0.00015 0.00015 1.89000 A30 1.88984 -0.00001 0.00000 -0.00022 -0.00022 1.88962 A31 1.89165 0.00001 0.00000 -0.00018 -0.00018 1.89147 A32 1.90507 0.00085 0.00000 0.00175 0.00175 1.90682 A33 1.91779 -0.00128 0.00000 0.00020 0.00020 1.91799 A34 1.96373 0.00024 0.00000 0.00177 0.00177 1.96550 A35 1.88493 0.00015 0.00000 -0.00239 -0.00239 1.88254 A36 1.88950 -0.00033 0.00000 0.00059 0.00059 1.89009 A37 1.90103 0.00039 0.00000 -0.00210 -0.00210 1.89893 D1 -3.13534 0.00022 0.00000 0.06410 0.06405 -3.07128 D2 -0.03977 0.00072 0.00000 -0.04519 -0.04514 -0.08491 D3 0.01267 -0.00017 0.00000 0.06119 0.06114 0.07381 D4 3.10823 0.00032 0.00000 -0.04810 -0.04805 3.06018 D5 -0.01464 -0.00043 0.00000 -0.01326 -0.01326 -0.02790 D6 3.11295 0.00005 0.00000 -0.01157 -0.01157 3.10138 D7 3.12085 -0.00005 0.00000 -0.01048 -0.01048 3.11037 D8 -0.03475 0.00044 0.00000 -0.00879 -0.00879 -0.04354 D9 -0.83776 0.00239 0.00000 0.00000 0.00000 -0.83776 D10 3.02973 0.00544 0.00000 0.00902 0.00816 3.03790 D11 2.34927 0.00192 0.00000 0.10808 0.10846 2.45774 D12 -0.06642 0.00497 0.00000 0.11710 0.11662 0.05020 D13 -1.33265 -0.00129 0.00000 0.01641 0.01665 -1.31600 D14 0.77489 -0.00136 0.00000 0.01243 0.01267 0.78756 D15 2.85311 -0.00149 0.00000 0.01349 0.01374 2.86685 D16 1.06756 0.00185 0.00000 0.04412 0.04388 1.11144 D17 -3.10809 0.00177 0.00000 0.04014 0.03990 -3.06819 D18 -1.02986 0.00164 0.00000 0.04120 0.04097 -0.98890 D19 -2.84893 0.00186 0.00000 0.01880 0.01856 -2.83037 D20 -0.78496 0.00179 0.00000 0.01706 0.01682 -0.76814 D21 1.33638 0.00154 0.00000 0.01572 0.01548 1.35186 D22 1.01378 -0.00170 0.00000 -0.00906 -0.00881 1.00497 D23 3.07775 -0.00177 0.00000 -0.01080 -0.01056 3.06719 D24 -1.08410 -0.00201 0.00000 -0.01213 -0.01189 -1.09599 D25 -3.12371 -0.00032 0.00000 0.00068 0.00068 -3.12304 D26 0.00449 0.00014 0.00000 0.00231 0.00231 0.00679 D27 -3.13532 -0.00000 0.00000 0.00564 0.00564 -3.12969 D28 -1.01359 -0.00003 0.00000 0.00499 0.00499 -1.00860 D29 1.02683 0.00001 0.00000 0.00539 0.00539 1.03222 D30 -3.14118 0.00002 0.00000 -0.00825 -0.00825 3.13375 D31 -1.05263 0.00003 0.00000 -0.00759 -0.00759 -1.06022 D32 1.05350 0.00001 0.00000 -0.00801 -0.00801 1.04550 D33 1.05557 -0.00003 0.00000 -0.00755 -0.00755 1.04802 D34 -3.13907 -0.00002 0.00000 -0.00689 -0.00689 3.13723 D35 -1.03293 -0.00003 0.00000 -0.00730 -0.00730 -1.04024 D36 -1.05495 0.00001 0.00000 -0.00793 -0.00793 -1.06288 D37 1.03360 0.00002 0.00000 -0.00727 -0.00727 1.02633 D38 3.13973 0.00000 0.00000 -0.00768 -0.00768 3.13205 Item Value Threshold Converged? Maximum Force 0.010550 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.179513 0.001800 NO RMS Displacement 0.050075 0.001200 NO Predicted change in Energy=-1.090890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233180 -0.134864 0.118764 2 6 0 0.968956 -0.121993 0.725974 3 7 0 1.226817 -0.395198 2.049017 4 6 0 0.398207 0.254666 3.065276 5 1 0 0.675280 1.309661 3.188563 6 1 0 -0.653693 0.204896 2.789825 7 1 0 0.521616 -0.253288 4.021919 8 6 0 -0.310120 0.096143 -1.322231 9 8 0 0.620215 0.334499 -2.065884 10 8 0 -1.593143 -0.004185 -1.761070 11 6 0 -1.791698 0.181756 -3.178486 12 6 0 -3.273920 0.049118 -3.456136 13 1 0 -3.463986 0.192427 -4.522390 14 1 0 -3.639095 -0.939887 -3.172968 15 1 0 -3.844409 0.797933 -2.903160 16 1 0 -1.409683 1.164586 -3.460481 17 1 0 -1.206852 -0.566619 -3.716891 18 1 0 -1.158117 -0.307007 0.652373 19 6 0 2.640319 -0.441826 2.419592 20 1 0 2.745491 -0.963120 3.372990 21 1 0 3.201592 -0.998786 1.670642 22 1 0 3.083467 0.558760 2.522735 23 1 0 1.840683 -0.017672 0.085337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 N 2.434182 1.375346 0.000000 4 C 3.038473 2.437203 1.463455 0.000000 5 H 3.512210 2.863603 2.123512 1.097718 0.000000 6 H 2.725222 2.645624 2.108371 1.088506 1.773603 7 H 3.977231 3.328754 2.099950 1.090144 1.777893 8 C 1.461421 2.424616 3.737500 4.447142 4.773982 9 O 2.391918 2.850347 4.222895 5.136581 5.344454 10 O 2.323866 3.572621 4.756241 5.227437 5.600964 11 C 3.660749 4.791481 6.063918 6.617066 6.920799 12 C 4.696793 5.959977 7.124659 7.487028 7.831805 13 H 5.664410 6.877148 8.095205 8.514287 8.822728 14 H 4.804563 6.091374 7.158416 7.526118 8.008956 15 H 4.800324 6.097980 7.187834 7.342831 7.602535 16 H 3.985439 4.983935 6.303858 6.832417 6.969785 17 H 3.980792 4.966980 6.260817 7.017729 7.399199 18 H 1.081610 2.136372 2.765196 2.925701 3.522389 19 C 3.693918 2.400852 1.462015 2.434969 2.742336 20 H 4.488705 3.297008 2.093277 2.662223 3.079825 21 H 3.866826 2.577951 2.099338 3.372701 3.743697 22 H 4.154556 2.857084 2.140465 2.756346 2.608936 23 H 2.077441 1.086834 2.091745 3.321889 3.570713 6 7 8 9 10 6 H 0.000000 7 H 1.763332 0.000000 8 C 4.127817 5.419763 0.000000 9 O 5.021708 6.116908 1.214643 0.000000 10 O 4.651551 6.162566 1.359704 2.259773 0.000000 11 C 6.075881 7.575390 2.376571 2.660552 1.443284 12 C 6.775093 8.391595 3.652380 4.144699 2.387698 13 H 7.833671 9.438692 4.494126 4.768155 3.341198 14 H 6.765948 8.339625 3.947235 4.581639 2.656109 15 H 6.553048 8.253724 3.934850 4.566034 2.648766 16 H 6.368583 7.856627 2.631107 2.598928 2.070672 17 H 6.575604 7.935677 2.641549 2.622215 2.071422 18 H 2.255037 3.765400 2.186479 3.311030 2.470962 19 C 3.377253 2.663062 4.795387 4.980261 5.965875 20 H 3.641263 2.422930 5.701219 5.981803 6.789836 21 H 4.191019 3.642326 4.742181 4.733159 5.979579 22 H 3.763365 3.077345 5.149195 5.212804 6.366991 23 H 3.685879 4.158381 2.572966 2.498263 3.898790 11 12 13 14 15 11 C 0.000000 12 C 1.513824 0.000000 13 H 2.145399 1.092502 0.000000 14 H 2.161247 1.091635 1.770236 0.000000 15 H 2.160810 1.091771 1.770103 1.770583 0.000000 16 H 1.091518 2.172480 2.508567 3.079245 2.524467 17 H 1.091783 2.172532 2.513888 2.520116 3.079101 18 H 3.913540 4.635007 5.687235 4.603154 4.591173 19 C 7.167295 8.351254 9.265848 8.423529 8.480589 20 H 8.051004 9.159416 10.110881 9.144017 9.269204 21 H 7.059793 8.325516 9.176196 8.382067 8.590343 22 H 7.510878 8.742025 9.624818 8.937551 8.803011 23 H 4.887383 6.221387 7.029567 6.441662 6.474303 16 17 18 19 20 16 H 0.000000 17 H 1.761805 0.000000 18 H 4.375436 4.377241 0.000000 19 C 7.318356 7.243806 4.191582 0.000000 20 H 8.275804 8.126786 4.803165 1.091685 0.000000 21 H 7.229970 6.974717 4.530176 1.089109 1.762750 22 H 7.506949 7.655472 4.715808 1.099178 1.775748 23 H 4.953326 4.903647 3.065624 2.503612 3.538533 21 22 23 21 H 0.000000 22 H 1.779316 0.000000 23 H 2.308214 2.796014 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9584563 0.4755863 0.4341581 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.0350896067 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.89D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.005788 0.012944 -0.009172 Rot= 1.000000 0.000624 -0.000120 -0.000074 Ang= 0.07 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 Symmetry not 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) = -479.917556098 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002023120 0.007706764 -0.000101276 2 6 -0.001078097 -0.014209503 -0.003041925 3 7 0.006756591 0.011507058 0.002936074 4 6 -0.004042808 -0.004745545 -0.001195569 5 1 0.000287316 0.000314836 0.000062267 6 1 0.000672584 -0.000209360 0.000142201 7 1 0.000361235 -0.000542896 0.000173298 8 6 -0.000117545 -0.000582830 0.001120696 9 8 0.000410548 0.000089739 -0.000477491 10 8 -0.000351379 -0.000005072 -0.000437717 11 6 0.000058930 0.000081724 0.000544380 12 6 -0.000013992 0.000022526 0.000004931 13 1 0.000009862 -0.000042256 -0.000026486 14 1 -0.000014291 -0.000002781 0.000026433 15 1 0.000046904 -0.000022158 -0.000040756 16 1 0.000006189 0.000053406 -0.000106413 17 1 -0.000029124 0.000038718 -0.000010700 18 1 -0.000060478 0.000207497 -0.000489742 19 6 -0.000202328 -0.000295723 0.000836448 20 1 -0.000168922 0.000289656 -0.000258415 21 1 -0.000281400 0.000152946 -0.000248271 22 1 -0.000254025 0.000202132 0.000182934 23 1 0.000027350 -0.000008877 0.000405097 ------------------------------------------------------------------- Cartesian Forces: Max 0.014209503 RMS 0.002714377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006993902 RMS 0.001158192 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.09D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D+00 6.8205D-01 Trust test= 1.05D+00 RLast= 2.27D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00243 0.00281 0.00764 Eigenvalues --- 0.01437 0.01882 0.02153 0.02420 0.02943 Eigenvalues --- 0.05338 0.05588 0.05681 0.05776 0.06880 Eigenvalues --- 0.07200 0.07233 0.07381 0.07878 0.10940 Eigenvalues --- 0.11872 0.12884 0.13609 0.13811 0.15460 Eigenvalues --- 0.15867 0.15920 0.16015 0.16304 0.16908 Eigenvalues --- 0.18234 0.18903 0.19802 0.20153 0.21152 Eigenvalues --- 0.21783 0.22764 0.26267 0.28228 0.28718 Eigenvalues --- 0.30392 0.32742 0.33005 0.33526 0.34027 Eigenvalues --- 0.34528 0.34555 0.34574 0.34660 0.34675 Eigenvalues --- 0.34788 0.35029 0.35310 0.35578 0.36181 Eigenvalues --- 0.36832 0.37679 0.39231 0.46147 0.49590 Eigenvalues --- 0.65754 0.896291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01703724D-04 EMin= 2.15288983D-03 Quartic linear search produced a step of 0.08110. Iteration 1 RMS(Cart)= 0.02248494 RMS(Int)= 0.00039570 Iteration 2 RMS(Cart)= 0.00041942 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002670 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000392 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000421 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 0.00178 0.00027 0.00147 0.00174 2.54692 R2 2.76168 -0.00065 -0.00027 -0.00083 -0.00110 2.76058 R3 2.04395 -0.00022 -0.00009 -0.00054 -0.00063 2.04332 R4 2.59903 0.00179 -0.00173 0.00348 0.00175 2.60078 R5 2.05382 -0.00022 -0.00015 -0.00056 -0.00072 2.05310 R6 2.76553 -0.00133 -0.00030 -0.00334 -0.00364 2.76189 R7 2.76281 -0.00076 -0.00007 -0.00054 -0.00061 2.76220 R8 2.07439 0.00038 -0.00027 0.00067 0.00039 2.07478 R9 2.05698 -0.00068 -0.00001 -0.00165 -0.00166 2.05532 R10 2.06007 0.00045 -0.00017 0.00183 0.00165 2.06172 R11 2.29534 0.00062 0.00005 0.00039 0.00044 2.29578 R12 2.56947 0.00028 0.00009 0.00058 0.00067 2.57014 R13 2.72741 -0.00038 0.00004 -0.00095 -0.00091 2.72650 R14 2.86071 -0.00002 -0.00002 0.00005 0.00003 2.86075 R15 2.06267 0.00008 -0.00005 0.00025 0.00020 2.06287 R16 2.06317 -0.00004 -0.00001 -0.00013 -0.00014 2.06303 R17 2.06453 0.00002 0.00000 0.00003 0.00003 2.06456 R18 2.06289 0.00001 -0.00003 0.00005 0.00003 2.06292 R19 2.06315 -0.00006 -0.00001 -0.00014 -0.00015 2.06300 R20 2.06299 -0.00038 0.00008 -0.00071 -0.00063 2.06236 R21 2.05812 -0.00005 -0.00000 -0.00023 -0.00023 2.05789 R22 2.07714 0.00010 -0.00016 -0.00025 -0.00041 2.07674 A1 2.08291 -0.00005 -0.00047 -0.00130 -0.00177 2.08114 A2 2.14405 0.00050 0.00036 0.00383 0.00419 2.14824 A3 2.05623 -0.00046 0.00011 -0.00253 -0.00242 2.05380 A4 2.21322 0.00250 0.00050 0.00640 0.00677 2.21999 A5 2.03876 -0.00033 -0.00095 -0.00222 -0.00331 2.03545 A6 2.02164 -0.00167 -0.00026 -0.00413 -0.00452 2.01712 A7 2.06423 0.00042 0.00262 0.00215 0.00480 2.06902 A8 2.01688 -0.00010 0.00270 -0.00083 0.00190 2.01878 A9 1.96661 0.00100 -0.00440 -0.00262 -0.00706 1.95955 A10 1.94106 0.00002 -0.00020 0.00059 0.00038 1.94144 A11 1.92957 -0.00003 0.00024 0.00032 0.00056 1.93013 A12 1.91599 -0.00077 0.00038 -0.00408 -0.00369 1.91229 A13 1.89261 0.00027 -0.00028 0.00284 0.00256 1.89517 A14 1.89725 0.00028 0.00009 0.00073 0.00082 1.89807 A15 1.88616 0.00025 -0.00024 -0.00035 -0.00059 1.88556 A16 2.20729 0.00017 0.00001 0.00079 0.00081 2.20809 A17 1.93505 -0.00008 0.00014 -0.00078 -0.00064 1.93441 A18 2.14078 -0.00009 -0.00015 -0.00000 -0.00015 2.14063 A19 2.02336 -0.00006 -0.00001 0.00007 0.00006 2.02341 A20 1.87920 0.00001 -0.00003 0.00016 0.00014 1.87933 A21 1.89819 0.00009 -0.00002 0.00088 0.00085 1.89904 A22 1.89896 -0.00002 0.00003 0.00004 0.00007 1.89902 A23 1.95432 -0.00002 -0.00002 -0.00015 -0.00017 1.95415 A24 1.95411 -0.00004 0.00002 -0.00054 -0.00052 1.95358 A25 1.87792 -0.00001 0.00002 -0.00034 -0.00032 1.87761 A26 1.91543 -0.00001 0.00004 -0.00011 -0.00007 1.91536 A27 1.93836 0.00001 0.00002 -0.00015 -0.00013 1.93823 A28 1.93760 -0.00002 -0.00004 0.00016 0.00012 1.93772 A29 1.89000 -0.00000 0.00001 -0.00006 -0.00005 1.88995 A30 1.88962 0.00002 -0.00002 0.00017 0.00015 1.88977 A31 1.89147 0.00000 -0.00001 -0.00000 -0.00002 1.89145 A32 1.90682 -0.00003 0.00014 0.00030 0.00044 1.90726 A33 1.91799 -0.00035 0.00002 -0.00068 -0.00067 1.91732 A34 1.96550 -0.00034 0.00014 -0.00437 -0.00423 1.96127 A35 1.88254 0.00036 -0.00019 0.00312 0.00293 1.88547 A36 1.89009 0.00007 0.00005 0.00035 0.00039 1.89048 A37 1.89893 0.00033 -0.00017 0.00162 0.00144 1.90037 D1 -3.07128 -0.00170 0.00519 0.00770 0.01289 -3.05839 D2 -0.08491 0.00213 -0.00366 0.00772 0.00406 -0.08085 D3 0.07381 -0.00171 0.00496 0.00933 0.01429 0.08809 D4 3.06018 0.00212 -0.00390 0.00935 0.00545 3.06563 D5 -0.02790 0.00002 -0.00108 0.01123 0.01015 -0.01775 D6 3.10138 0.00016 -0.00094 0.01251 0.01157 3.11295 D7 3.11037 0.00003 -0.00085 0.00969 0.00884 3.11921 D8 -0.04354 0.00017 -0.00071 0.01097 0.01026 -0.03327 D9 -0.83776 0.00699 0.00000 0.00000 0.00000 -0.83776 D10 3.03790 0.00485 0.00066 0.00283 0.00342 3.04132 D11 2.45774 0.00310 0.00880 -0.00015 0.00867 2.46641 D12 0.05020 0.00096 0.00946 0.00268 0.01209 0.06230 D13 -1.31600 -0.00098 0.00135 0.00843 0.00980 -1.30619 D14 0.78756 -0.00064 0.00103 0.01262 0.01367 0.80123 D15 2.86685 -0.00084 0.00111 0.00983 0.01096 2.87781 D16 1.11144 0.00067 0.00356 0.00631 0.00985 1.12129 D17 -3.06819 0.00101 0.00324 0.01051 0.01372 -3.05447 D18 -0.98890 0.00082 0.00332 0.00771 0.01101 -0.97789 D19 -2.83037 0.00089 0.00151 0.04242 0.04391 -2.78646 D20 -0.76814 0.00109 0.00136 0.04600 0.04734 -0.72080 D21 1.35186 0.00104 0.00126 0.04461 0.04585 1.39771 D22 1.00497 -0.00093 -0.00071 0.04316 0.04247 1.04744 D23 3.06719 -0.00072 -0.00086 0.04674 0.04590 3.11309 D24 -1.09599 -0.00077 -0.00096 0.04535 0.04441 -1.05158 D25 -3.12304 -0.00015 0.00005 -0.00338 -0.00333 -3.12636 D26 0.00679 -0.00002 0.00019 -0.00215 -0.00196 0.00483 D27 -3.12969 -0.00005 0.00046 -0.00637 -0.00591 -3.13560 D28 -1.00860 -0.00002 0.00040 -0.00594 -0.00554 -1.01414 D29 1.03222 0.00000 0.00044 -0.00584 -0.00540 1.02682 D30 3.13375 0.00007 -0.00067 0.00411 0.00344 3.13719 D31 -1.06022 0.00007 -0.00062 0.00387 0.00325 -1.05697 D32 1.04550 0.00006 -0.00065 0.00387 0.00322 1.04871 D33 1.04802 -0.00003 -0.00061 0.00301 0.00240 1.05042 D34 3.13723 -0.00003 -0.00056 0.00277 0.00221 3.13944 D35 -1.04024 -0.00003 -0.00059 0.00277 0.00218 -1.03806 D36 -1.06288 0.00003 -0.00064 0.00394 0.00330 -1.05958 D37 1.02633 0.00002 -0.00059 0.00370 0.00311 1.02944 D38 3.13205 0.00002 -0.00062 0.00370 0.00308 3.13513 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.101970 0.001800 NO RMS Displacement 0.022492 0.001200 NO Predicted change in Energy=-5.801535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241307 -0.133271 0.118971 2 6 0 0.960594 -0.120191 0.728684 3 7 0 1.225589 -0.393079 2.051347 4 6 0 0.405257 0.250873 3.075284 5 1 0 0.673997 1.308890 3.192842 6 1 0 -0.649159 0.187775 2.816136 7 1 0 0.549161 -0.255793 4.030743 8 6 0 -0.311816 0.082969 -1.324052 9 8 0 0.623117 0.298792 -2.069199 10 8 0 -1.596197 -0.000692 -1.763513 11 6 0 -1.790537 0.176950 -3.182088 12 6 0 -3.273532 0.057039 -3.461489 13 1 0 -3.459849 0.191105 -4.529622 14 1 0 -3.649551 -0.925132 -3.168834 15 1 0 -3.837275 0.817380 -2.917558 16 1 0 -1.398195 1.153667 -3.471462 17 1 0 -1.212749 -0.581280 -3.714133 18 1 0 -1.170218 -0.293242 0.648777 19 6 0 2.639838 -0.432865 2.418587 20 1 0 2.755088 -0.992838 3.348211 21 1 0 3.208839 -0.944826 1.643973 22 1 0 3.062271 0.570977 2.565446 23 1 0 1.831380 -0.023209 0.086257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347771 0.000000 3 N 2.439951 1.376273 0.000000 4 C 3.050476 2.439800 1.461528 0.000000 5 H 3.516574 2.862950 2.122253 1.097925 0.000000 6 H 2.746655 2.653979 2.106413 1.087628 1.774696 7 H 3.992720 3.330355 2.096285 1.091018 1.779296 8 C 1.460838 2.423639 3.739459 4.460554 4.782995 9 O 2.392069 2.849137 4.221440 5.149317 5.358354 10 O 2.323155 3.572465 4.761261 5.242430 5.606625 11 C 3.659691 4.790736 6.067190 6.631869 6.927839 12 C 4.695774 5.959596 7.129941 7.503364 7.837744 13 H 5.663360 6.876554 8.099614 8.530957 8.830321 14 H 4.801337 6.090322 7.162427 7.537472 8.009672 15 H 4.801586 6.098661 7.196375 7.364385 7.611185 16 H 3.985700 4.982752 6.306987 6.850355 6.980761 17 H 3.979585 4.967357 6.262720 7.028983 7.405326 18 H 1.081277 2.139320 2.777959 2.943827 3.527069 19 C 3.698512 2.402790 1.461694 2.427365 2.738194 20 H 4.488344 3.292969 2.093068 2.672641 3.106932 21 H 3.858466 2.563666 2.098490 3.367257 3.728760 22 H 4.170712 2.875492 2.137078 2.724357 2.577206 23 H 2.075865 1.086455 2.089346 3.323136 3.572799 6 7 8 9 10 6 H 0.000000 7 H 1.762950 0.000000 8 C 4.155231 5.434139 0.000000 9 O 5.049506 6.125547 1.214875 0.000000 10 O 4.680341 6.183934 1.360059 2.260197 0.000000 11 C 6.105862 7.595155 2.376499 2.660657 1.442803 12 C 6.805366 8.416911 3.652543 4.144971 2.387448 13 H 7.865122 9.463177 4.494161 4.768217 3.340859 14 H 6.786810 8.361286 3.944613 4.578524 2.654389 15 H 6.590579 8.286821 3.937954 4.569873 2.650187 16 H 6.405302 7.877934 2.634005 2.604392 2.070951 17 H 6.599507 7.949426 2.639203 2.617391 2.070997 18 H 2.280422 3.794121 2.184134 3.309675 2.467020 19 C 3.370570 2.646003 4.794339 4.974204 5.968310 20 H 3.642231 2.423881 5.691511 5.963383 6.785850 21 H 4.188186 3.639413 4.718108 4.692567 5.965796 22 H 3.739573 3.024296 5.172118 5.244377 6.384984 23 H 3.694567 4.154173 2.567788 2.491902 3.894925 11 12 13 14 15 11 C 0.000000 12 C 1.513842 0.000000 13 H 2.145379 1.092518 0.000000 14 H 2.161179 1.091649 1.770230 0.000000 15 H 2.160848 1.091690 1.770147 1.770517 0.000000 16 H 1.091625 2.172459 2.509311 3.079219 2.523689 17 H 1.091706 2.172119 2.512182 2.520633 3.078785 18 H 3.909144 4.630434 5.682677 4.595709 4.589708 19 C 7.167123 8.353637 9.266775 8.427219 8.484724 20 H 8.042134 9.155245 10.103831 9.137607 9.273402 21 H 7.038680 8.312076 9.158330 8.378605 8.576751 22 H 7.532539 8.759593 9.644809 8.953707 8.816336 23 H 4.882666 6.217159 7.024911 6.438143 6.470173 16 17 18 19 20 16 H 0.000000 17 H 1.761623 0.000000 18 H 4.372858 4.372614 0.000000 19 C 7.315427 7.243943 4.203361 0.000000 20 H 8.268324 8.111092 4.815018 1.091354 0.000000 21 H 7.196951 6.956429 4.537743 1.088987 1.764263 22 H 7.528582 7.683528 4.725934 1.098961 1.775556 23 H 4.946975 4.901135 3.065768 2.502236 3.526154 21 22 23 21 H 0.000000 22 H 1.779959 0.000000 23 H 2.274478 2.830994 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9703639 0.4749270 0.4333383 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.9380500696 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001360 -0.004393 -0.000554 Rot= 0.999996 0.001792 0.000005 0.002166 Ang= 0.32 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 Symmetry not 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -479.917621786 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001240446 0.007773574 0.000972623 2 6 -0.001112216 -0.014916085 -0.002750464 3 7 0.006791937 0.011836692 0.001771973 4 6 -0.004396754 -0.005100198 -0.000391937 5 1 0.000147299 0.000172954 0.000093132 6 1 -0.000088862 -0.000033646 -0.000043170 7 1 0.000110840 -0.000038600 -0.000124569 8 6 -0.000091404 -0.000066518 0.000609877 9 8 0.000123545 0.000029115 -0.000287894 10 8 -0.000121036 0.000017397 -0.000275759 11 6 0.000030951 -0.000059445 0.000276294 12 6 -0.000008833 0.000024758 -0.000014704 13 1 0.000000562 -0.000021554 -0.000010517 14 1 0.000000303 -0.000001763 0.000017005 15 1 0.000003378 0.000007326 -0.000014643 16 1 0.000005203 0.000037418 -0.000020408 17 1 0.000009606 0.000012216 -0.000041464 18 1 -0.000096580 0.000084600 -0.000054663 19 6 -0.000161158 -0.000144989 0.000010538 20 1 -0.000048510 0.000127149 -0.000026725 21 1 -0.000094853 0.000067460 0.000009085 22 1 0.000130837 0.000162792 0.000123530 23 1 0.000106190 0.000029346 0.000172861 ------------------------------------------------------------------- Cartesian Forces: Max 0.014916085 RMS 0.002771599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007564133 RMS 0.001136259 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 27 out of 31 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 1 2 3 DE= -6.57D-05 DEPred=-5.80D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D+00 3.6107D-01 Trust test= 1.13D+00 RLast= 1.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00238 0.00244 0.00279 0.00758 Eigenvalues --- 0.01364 0.01870 0.02153 0.02452 0.02904 Eigenvalues --- 0.05337 0.05588 0.05681 0.05776 0.06868 Eigenvalues --- 0.07192 0.07255 0.07369 0.07878 0.10935 Eigenvalues --- 0.11890 0.12932 0.13610 0.13847 0.15461 Eigenvalues --- 0.15867 0.16011 0.16187 0.16345 0.17174 Eigenvalues --- 0.18257 0.19281 0.19801 0.20271 0.21100 Eigenvalues --- 0.21752 0.22768 0.25197 0.27522 0.28419 Eigenvalues --- 0.30382 0.32639 0.32832 0.33448 0.33830 Eigenvalues --- 0.34527 0.34557 0.34626 0.34661 0.34703 Eigenvalues --- 0.34819 0.34985 0.35298 0.35642 0.36161 Eigenvalues --- 0.36763 0.37550 0.38929 0.45603 0.49621 Eigenvalues --- 0.62264 0.894031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19182475D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06566 -0.06566 Iteration 1 RMS(Cart)= 0.00483670 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54692 0.00064 0.00011 0.00072 0.00083 2.54775 R2 2.76058 -0.00024 -0.00007 -0.00063 -0.00070 2.75988 R3 2.04332 0.00004 -0.00004 0.00021 0.00017 2.04348 R4 2.60078 0.00043 0.00012 0.00065 0.00076 2.60154 R5 2.05310 -0.00001 -0.00005 -0.00006 -0.00011 2.05299 R6 2.76189 -0.00016 -0.00024 0.00037 0.00013 2.76202 R7 2.76220 -0.00014 -0.00004 -0.00042 -0.00046 2.76174 R8 2.07478 0.00021 0.00003 0.00038 0.00041 2.07518 R9 2.05532 0.00010 -0.00011 0.00025 0.00014 2.05546 R10 2.06172 -0.00008 0.00011 -0.00017 -0.00006 2.06166 R11 2.29578 0.00028 0.00003 0.00020 0.00023 2.29601 R12 2.57014 0.00010 0.00004 0.00046 0.00050 2.57064 R13 2.72650 -0.00019 -0.00006 -0.00070 -0.00076 2.72574 R14 2.86075 0.00001 0.00000 0.00008 0.00008 2.86083 R15 2.06287 0.00004 0.00001 0.00016 0.00017 2.06304 R16 2.06303 0.00002 -0.00001 0.00005 0.00004 2.06306 R17 2.06456 0.00001 0.00000 0.00002 0.00002 2.06458 R18 2.06292 0.00001 0.00000 0.00002 0.00003 2.06294 R19 2.06300 -0.00000 -0.00001 -0.00002 -0.00003 2.06297 R20 2.06236 -0.00009 -0.00004 -0.00013 -0.00017 2.06219 R21 2.05789 -0.00009 -0.00002 -0.00031 -0.00033 2.05756 R22 2.07674 0.00022 -0.00003 0.00064 0.00061 2.07735 A1 2.08114 0.00012 -0.00012 0.00044 0.00032 2.08146 A2 2.14824 0.00004 0.00027 0.00034 0.00062 2.14886 A3 2.05380 -0.00017 -0.00016 -0.00079 -0.00096 2.05285 A4 2.21999 0.00096 0.00044 0.00257 0.00301 2.22301 A5 2.03545 0.00033 -0.00022 -0.00024 -0.00046 2.03499 A6 2.01712 -0.00074 -0.00030 -0.00251 -0.00281 2.01431 A7 2.06902 -0.00074 0.00031 -0.00272 -0.00241 2.06662 A8 2.01878 -0.00021 0.00012 0.00071 0.00083 2.01961 A9 1.95955 0.00235 -0.00046 -0.00136 -0.00183 1.95772 A10 1.94144 0.00002 0.00003 -0.00023 -0.00020 1.94124 A11 1.93013 0.00002 0.00004 -0.00001 0.00002 1.93016 A12 1.91229 -0.00024 -0.00024 -0.00097 -0.00121 1.91108 A13 1.89517 0.00008 0.00017 0.00108 0.00124 1.89641 A14 1.89807 0.00003 0.00005 -0.00018 -0.00012 1.89795 A15 1.88556 0.00010 -0.00004 0.00034 0.00030 1.88586 A16 2.20809 0.00016 0.00005 0.00082 0.00087 2.20897 A17 1.93441 0.00003 -0.00004 -0.00012 -0.00017 1.93424 A18 2.14063 -0.00018 -0.00001 -0.00070 -0.00071 2.13992 A19 2.02341 -0.00006 0.00000 -0.00019 -0.00019 2.02322 A20 1.87933 0.00002 0.00001 0.00021 0.00022 1.87956 A21 1.89904 0.00001 0.00006 0.00025 0.00031 1.89935 A22 1.89902 0.00000 0.00000 0.00028 0.00029 1.89931 A23 1.95415 -0.00002 -0.00001 -0.00023 -0.00025 1.95391 A24 1.95358 -0.00001 -0.00003 -0.00021 -0.00025 1.95333 A25 1.87761 -0.00000 -0.00002 -0.00027 -0.00029 1.87731 A26 1.91536 0.00000 -0.00000 0.00002 0.00002 1.91538 A27 1.93823 -0.00001 -0.00001 -0.00017 -0.00018 1.93805 A28 1.93772 0.00000 0.00001 0.00010 0.00011 1.93783 A29 1.88995 0.00000 -0.00000 -0.00002 -0.00003 1.88993 A30 1.88977 0.00000 0.00001 0.00006 0.00007 1.88984 A31 1.89145 0.00000 -0.00000 0.00001 0.00001 1.89146 A32 1.90726 -0.00006 0.00003 -0.00013 -0.00010 1.90716 A33 1.91732 -0.00008 -0.00004 -0.00028 -0.00032 1.91699 A34 1.96127 0.00012 -0.00028 0.00052 0.00024 1.96152 A35 1.88547 0.00009 0.00019 0.00066 0.00085 1.88632 A36 1.89048 -0.00008 0.00003 -0.00092 -0.00089 1.88959 A37 1.90037 0.00001 0.00009 0.00015 0.00025 1.90062 D1 -3.05839 -0.00202 0.00085 0.00135 0.00220 -3.05620 D2 -0.08085 0.00204 0.00027 -0.00033 -0.00007 -0.08092 D3 0.08809 -0.00197 0.00094 0.00465 0.00559 0.09368 D4 3.06563 0.00210 0.00036 0.00297 0.00332 3.06895 D5 -0.01775 0.00004 0.00067 0.00337 0.00404 -0.01371 D6 3.11295 0.00004 0.00076 0.00332 0.00408 3.11703 D7 3.11921 -0.00000 0.00058 0.00026 0.00084 3.12005 D8 -0.03327 -0.00001 0.00067 0.00020 0.00088 -0.03240 D9 -0.83776 0.00756 0.00000 0.00000 -0.00000 -0.83776 D10 3.04132 0.00472 0.00022 0.00500 0.00522 3.04654 D11 2.46641 0.00345 0.00057 0.00149 0.00206 2.46847 D12 0.06230 0.00061 0.00079 0.00649 0.00728 0.06958 D13 -1.30619 -0.00100 0.00064 -0.00264 -0.00199 -1.30819 D14 0.80123 -0.00087 0.00090 -0.00144 -0.00054 0.80069 D15 2.87781 -0.00089 0.00072 -0.00163 -0.00092 2.87690 D16 1.12129 0.00079 0.00065 -0.00662 -0.00597 1.11532 D17 -3.05447 0.00092 0.00090 -0.00542 -0.00452 -3.05899 D18 -0.97789 0.00090 0.00072 -0.00562 -0.00489 -0.98278 D19 -2.78646 0.00071 0.00288 -0.00373 -0.00085 -2.78731 D20 -0.72080 0.00074 0.00311 -0.00318 -0.00007 -0.72087 D21 1.39771 0.00077 0.00301 -0.00283 0.00018 1.39789 D22 1.04744 -0.00076 0.00279 0.00159 0.00438 1.05182 D23 3.11309 -0.00073 0.00301 0.00214 0.00516 3.11825 D24 -1.05158 -0.00069 0.00292 0.00250 0.00541 -1.04617 D25 -3.12636 -0.00000 -0.00022 -0.00008 -0.00030 -3.12666 D26 0.00483 -0.00001 -0.00013 -0.00012 -0.00025 0.00458 D27 -3.13560 -0.00000 -0.00039 -0.00149 -0.00188 -3.13749 D28 -1.01414 -0.00001 -0.00036 -0.00150 -0.00186 -1.01600 D29 1.02682 -0.00000 -0.00035 -0.00153 -0.00188 1.02493 D30 3.13719 0.00002 0.00023 0.00315 0.00337 3.14056 D31 -1.05697 0.00001 0.00021 0.00302 0.00324 -1.05373 D32 1.04871 0.00001 0.00021 0.00299 0.00320 1.05191 D33 1.05042 0.00000 0.00016 0.00283 0.00299 1.05341 D34 3.13944 -0.00000 0.00015 0.00271 0.00286 -3.14089 D35 -1.03806 -0.00000 0.00014 0.00268 0.00282 -1.03524 D36 -1.05958 0.00003 0.00022 0.00350 0.00372 -1.05586 D37 1.02944 0.00002 0.00020 0.00338 0.00359 1.03303 D38 3.13513 0.00002 0.00020 0.00335 0.00355 3.13867 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.018068 0.001800 NO RMS Displacement 0.004835 0.001200 NO Predicted change in Energy=-5.903830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242830 -0.136198 0.118640 2 6 0 0.958853 -0.123035 0.729750 3 7 0 1.226799 -0.396360 2.052149 4 6 0 0.405785 0.247758 3.075535 5 1 0 0.674929 1.305875 3.193269 6 1 0 -0.648622 0.183696 2.816266 7 1 0 0.550465 -0.259169 4.030701 8 6 0 -0.312225 0.078430 -1.324304 9 8 0 0.623150 0.289231 -2.070533 10 8 0 -1.597246 -0.000131 -1.763655 11 6 0 -1.790616 0.176871 -3.182032 12 6 0 -3.273798 0.060520 -3.462173 13 1 0 -3.458845 0.190858 -4.530998 14 1 0 -3.652961 -0.919377 -3.165926 15 1 0 -3.835680 0.824671 -2.921698 16 1 0 -1.395766 1.152394 -3.472365 17 1 0 -1.214646 -0.583109 -3.713591 18 1 0 -1.173022 -0.292085 0.647593 19 6 0 2.641059 -0.428167 2.419159 20 1 0 2.759546 -0.988100 3.348294 21 1 0 3.212678 -0.935520 1.643685 22 1 0 3.057750 0.578160 2.567817 23 1 0 1.829991 -0.027214 0.087723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348210 0.000000 3 N 2.442530 1.376678 0.000000 4 C 3.051451 2.438459 1.461599 0.000000 5 H 3.517841 2.862049 2.122338 1.098141 0.000000 6 H 2.746668 2.651718 2.106547 1.087703 1.775727 7 H 3.993578 3.328903 2.095451 1.090985 1.779367 8 C 1.460468 2.423915 3.740917 4.461255 4.784304 9 O 2.392360 2.850305 4.222669 5.150824 5.361330 10 O 2.322927 3.572928 4.763674 5.243219 5.607097 11 C 3.658973 4.790778 6.068776 6.632221 6.928061 12 C 4.695496 5.959970 7.132452 7.504400 7.838257 13 H 5.662937 6.876776 8.101723 8.532172 8.831515 14 H 4.799035 6.089276 7.163374 7.536012 8.007606 15 H 4.803696 6.100718 7.201303 7.368152 7.613802 16 H 3.985605 4.982842 6.308466 6.851201 6.981548 17 H 3.978712 4.967800 6.264127 7.029109 7.405638 18 H 1.081364 2.140145 2.782588 2.946009 3.528296 19 C 3.700602 2.403545 1.461451 2.425727 2.733462 20 H 4.491177 3.293571 2.092716 2.672439 3.103544 21 H 3.860727 2.564203 2.097916 3.365857 3.723605 22 H 4.171644 2.876723 2.137285 2.720269 2.568773 23 H 2.075914 1.086398 2.087841 3.321294 3.571514 6 7 8 9 10 6 H 0.000000 7 H 1.763177 0.000000 8 C 4.155546 5.434546 0.000000 9 O 5.050677 6.126261 1.214998 0.000000 10 O 4.680743 6.185009 1.360324 2.260102 0.000000 11 C 6.106044 7.595677 2.376233 2.659759 1.442398 12 C 6.806285 8.418453 3.652632 4.144294 2.387356 13 H 7.866365 9.464660 4.494079 4.767206 3.340691 14 H 6.784501 8.360390 3.943058 4.576652 2.652799 15 H 6.594878 8.291491 3.939959 4.570814 2.651782 16 H 6.406518 7.878853 2.634697 2.605035 2.070892 17 H 6.599046 7.949504 2.638312 2.614978 2.070869 18 H 2.281339 3.796961 2.183261 3.309436 2.465628 19 C 3.369580 2.645034 4.795002 4.974329 5.970124 20 H 3.643044 2.424264 5.692665 5.963175 6.788943 21 H 4.187747 3.639048 4.718262 4.690531 5.968274 22 H 3.735575 3.021196 5.172531 5.246432 6.384753 23 H 3.692282 4.151874 2.567892 2.492924 3.895419 11 12 13 14 15 11 C 0.000000 12 C 1.513884 0.000000 13 H 2.145436 1.092528 0.000000 14 H 2.161100 1.091662 1.770233 0.000000 15 H 2.160951 1.091674 1.770190 1.770519 0.000000 16 H 1.091716 2.172394 2.510289 3.079135 2.522661 17 H 1.091727 2.171998 2.510699 2.521586 3.078760 18 H 3.907348 4.629013 5.681199 4.592006 4.590939 19 C 7.167925 8.355502 9.268048 8.429066 8.487786 20 H 8.044022 9.158783 10.106512 9.141118 9.278790 21 H 7.039737 8.314821 9.159949 8.382698 8.580230 22 H 7.531829 8.758838 9.644128 8.952770 8.815607 23 H 4.882800 6.217565 7.025093 6.437776 6.471642 16 17 18 19 20 16 H 0.000000 17 H 1.761524 0.000000 18 H 4.371520 4.371081 0.000000 19 C 7.314655 7.245764 4.207634 0.000000 20 H 8.268599 8.113473 4.821133 1.091264 0.000000 21 H 7.195214 6.958864 4.543190 1.088814 1.764593 22 H 7.526443 7.684921 4.726947 1.099284 1.775174 23 H 4.946838 4.901920 3.066219 2.500838 3.524018 21 22 23 21 H 0.000000 22 H 1.780239 0.000000 23 H 2.271093 2.832797 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9740601 0.4747831 0.4331474 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.9134291448 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.71D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000204 -0.002555 -0.000087 Rot= 1.000000 0.000309 -0.000038 0.000489 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) = -479.917628255 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965425 0.007834515 0.001693147 2 6 -0.000709736 -0.015189629 -0.003001531 3 7 0.006000398 0.012404398 0.001545039 4 6 -0.004373113 -0.005237023 -0.000175430 5 1 0.000027294 0.000042078 0.000034994 6 1 -0.000027674 0.000026957 -0.000011069 7 1 0.000019645 0.000022647 -0.000019692 8 6 -0.000060089 0.000016043 0.000112446 9 8 0.000044809 0.000002919 -0.000039668 10 8 -0.000001843 0.000007767 -0.000043308 11 6 0.000000233 -0.000031282 0.000037503 12 6 -0.000002898 0.000012247 0.000002043 13 1 0.000002582 -0.000005549 0.000001403 14 1 0.000000933 -0.000000184 0.000004298 15 1 -0.000010667 0.000006281 -0.000003271 16 1 -0.000000766 0.000002528 0.000006960 17 1 0.000010062 0.000003408 -0.000015176 18 1 -0.000015761 0.000007046 -0.000030199 19 6 0.000005081 -0.000007993 -0.000064561 20 1 -0.000042693 0.000026562 -0.000018243 21 1 0.000027256 -0.000001801 -0.000014230 22 1 0.000027761 0.000016287 0.000015156 23 1 0.000044612 0.000041781 -0.000016614 ------------------------------------------------------------------- Cartesian Forces: Max 0.015189629 RMS 0.002808643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007642552 RMS 0.001137117 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 27 out of 31 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 1 2 3 4 DE= -6.47D-06 DEPred=-5.90D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D+00 6.5249D-02 Trust test= 1.10D+00 RLast= 2.17D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00239 0.00243 0.00275 0.00762 Eigenvalues --- 0.01400 0.01880 0.02153 0.02402 0.02959 Eigenvalues --- 0.05337 0.05589 0.05682 0.05776 0.06849 Eigenvalues --- 0.07151 0.07235 0.07404 0.07879 0.10935 Eigenvalues --- 0.11750 0.12919 0.13611 0.13827 0.15501 Eigenvalues --- 0.15867 0.16007 0.16065 0.16298 0.17191 Eigenvalues --- 0.18256 0.18944 0.19816 0.20070 0.21299 Eigenvalues --- 0.21795 0.22775 0.23649 0.27260 0.28428 Eigenvalues --- 0.30370 0.32773 0.32913 0.33462 0.33749 Eigenvalues --- 0.34528 0.34556 0.34624 0.34639 0.34689 Eigenvalues --- 0.34734 0.34954 0.35294 0.35625 0.36195 Eigenvalues --- 0.36993 0.37450 0.38989 0.45229 0.49617 Eigenvalues --- 0.61558 0.892441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00352117D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31571 -0.36469 0.04897 Iteration 1 RMS(Cart)= 0.00166882 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54775 0.00003 0.00018 -0.00023 -0.00005 2.54770 R2 2.75988 -0.00006 -0.00017 0.00001 -0.00016 2.75972 R3 2.04348 -0.00000 0.00008 -0.00008 0.00000 2.04349 R4 2.60154 0.00012 0.00016 0.00013 0.00029 2.60183 R5 2.05299 0.00005 0.00000 0.00015 0.00015 2.05315 R6 2.76202 0.00006 0.00022 -0.00016 0.00006 2.76208 R7 2.76174 -0.00000 -0.00012 0.00007 -0.00004 2.76170 R8 2.07518 0.00005 0.00011 0.00005 0.00016 2.07534 R9 2.05546 0.00003 0.00013 -0.00008 0.00004 2.05550 R10 2.06166 -0.00003 -0.00010 0.00009 -0.00001 2.06165 R11 2.29601 0.00006 0.00005 0.00004 0.00009 2.29611 R12 2.57064 0.00001 0.00012 -0.00011 0.00001 2.57065 R13 2.72574 -0.00003 -0.00020 0.00006 -0.00014 2.72560 R14 2.86083 0.00001 0.00002 0.00001 0.00003 2.86086 R15 2.06304 0.00000 0.00004 -0.00004 0.00001 2.06305 R16 2.06306 0.00001 0.00002 0.00002 0.00003 2.06310 R17 2.06458 -0.00000 0.00000 -0.00001 -0.00001 2.06457 R18 2.06294 0.00000 0.00001 -0.00000 0.00001 2.06295 R19 2.06297 0.00001 -0.00000 0.00003 0.00002 2.06299 R20 2.06219 -0.00003 -0.00002 -0.00007 -0.00009 2.06209 R21 2.05756 0.00003 -0.00009 0.00014 0.00004 2.05761 R22 2.07735 0.00003 0.00021 -0.00013 0.00008 2.07743 A1 2.08146 0.00001 0.00019 -0.00018 0.00001 2.08146 A2 2.14886 0.00003 -0.00001 0.00039 0.00038 2.14924 A3 2.05285 -0.00004 -0.00018 -0.00021 -0.00039 2.05245 A4 2.22301 0.00036 0.00062 0.00029 0.00091 2.22391 A5 2.03499 0.00043 0.00002 -0.00040 -0.00039 2.03460 A6 2.01431 -0.00025 -0.00067 0.00031 -0.00036 2.01395 A7 2.06662 -0.00051 -0.00100 0.00121 0.00021 2.06683 A8 2.01961 -0.00057 0.00017 -0.00059 -0.00043 2.01918 A9 1.95772 0.00257 -0.00023 0.00038 0.00015 1.95787 A10 1.94124 0.00001 -0.00008 -0.00004 -0.00012 1.94112 A11 1.93016 0.00003 -0.00002 0.00002 -0.00000 1.93015 A12 1.91108 -0.00002 -0.00020 0.00028 0.00008 1.91116 A13 1.89641 -0.00001 0.00027 -0.00023 0.00004 1.89645 A14 1.89795 -0.00002 -0.00008 -0.00018 -0.00026 1.89769 A15 1.88586 0.00002 0.00012 0.00015 0.00027 1.88613 A16 2.20897 0.00000 0.00024 -0.00015 0.00009 2.20906 A17 1.93424 -0.00000 -0.00002 -0.00001 -0.00003 1.93422 A18 2.13992 -0.00000 -0.00022 0.00015 -0.00007 2.13985 A19 2.02322 0.00002 -0.00006 0.00014 0.00008 2.02331 A20 1.87956 -0.00000 0.00006 -0.00006 0.00001 1.87956 A21 1.89935 -0.00000 0.00006 -0.00013 -0.00007 1.89928 A22 1.89931 0.00001 0.00009 0.00003 0.00012 1.89943 A23 1.95391 -0.00000 -0.00007 0.00002 -0.00005 1.95385 A24 1.95333 0.00000 -0.00005 0.00012 0.00006 1.95340 A25 1.87731 -0.00000 -0.00008 0.00001 -0.00007 1.87724 A26 1.91538 -0.00000 0.00001 -0.00005 -0.00004 1.91534 A27 1.93805 -0.00001 -0.00005 -0.00003 -0.00008 1.93796 A28 1.93783 0.00001 0.00003 0.00012 0.00015 1.93798 A29 1.88993 0.00000 -0.00001 -0.00002 -0.00002 1.88990 A30 1.88984 -0.00000 0.00002 -0.00002 -0.00000 1.88984 A31 1.89146 -0.00000 0.00000 -0.00001 -0.00000 1.89146 A32 1.90716 -0.00007 -0.00005 -0.00035 -0.00040 1.90676 A33 1.91699 0.00003 -0.00007 0.00031 0.00024 1.91723 A34 1.96152 0.00003 0.00028 -0.00024 0.00005 1.96156 A35 1.88632 0.00002 0.00012 0.00009 0.00021 1.88653 A36 1.88959 0.00000 -0.00030 0.00018 -0.00012 1.88947 A37 1.90062 -0.00002 0.00001 0.00002 0.00003 1.90065 D1 -3.05620 -0.00206 0.00006 -0.00091 -0.00085 -3.05704 D2 -0.08092 0.00203 -0.00022 0.00055 0.00033 -0.08059 D3 0.09368 -0.00205 0.00106 -0.00156 -0.00050 0.09318 D4 3.06895 0.00204 0.00078 -0.00010 0.00068 3.06963 D5 -0.01371 0.00001 0.00078 -0.00059 0.00019 -0.01352 D6 3.11703 -0.00000 0.00072 -0.00066 0.00006 3.11709 D7 3.12005 0.00000 -0.00017 0.00003 -0.00014 3.11991 D8 -0.03240 -0.00001 -0.00023 -0.00004 -0.00026 -0.03266 D9 -0.83776 0.00764 -0.00000 0.00000 -0.00000 -0.83776 D10 3.04654 0.00463 0.00148 -0.00144 0.00004 3.04658 D11 2.46847 0.00354 0.00023 -0.00138 -0.00116 2.46731 D12 0.06958 0.00052 0.00171 -0.00283 -0.00112 0.06846 D13 -1.30819 -0.00088 -0.00111 -0.00342 -0.00453 -1.31272 D14 0.80069 -0.00087 -0.00084 -0.00373 -0.00457 0.79612 D15 2.87690 -0.00085 -0.00083 -0.00336 -0.00419 2.87271 D16 1.11532 0.00083 -0.00237 -0.00243 -0.00480 1.11052 D17 -3.05899 0.00084 -0.00210 -0.00274 -0.00484 -3.06382 D18 -0.98278 0.00087 -0.00208 -0.00237 -0.00446 -0.98724 D19 -2.78731 0.00081 -0.00242 0.00134 -0.00108 -2.78839 D20 -0.72087 0.00082 -0.00234 0.00142 -0.00092 -0.72179 D21 1.39789 0.00084 -0.00219 0.00151 -0.00068 1.39721 D22 1.05182 -0.00083 -0.00070 -0.00039 -0.00109 1.05073 D23 3.11825 -0.00083 -0.00062 -0.00031 -0.00093 3.11732 D24 -1.04617 -0.00081 -0.00047 -0.00023 -0.00069 -1.04686 D25 -3.12666 0.00001 0.00007 0.00016 0.00023 -3.12644 D26 0.00458 -0.00000 0.00002 0.00009 0.00011 0.00469 D27 -3.13749 0.00000 -0.00030 0.00040 0.00009 -3.13739 D28 -1.01600 -0.00000 -0.00032 0.00031 -0.00001 -1.01601 D29 1.02493 -0.00000 -0.00033 0.00027 -0.00006 1.02487 D30 3.14056 0.00000 0.00090 0.00026 0.00116 -3.14146 D31 -1.05373 -0.00000 0.00086 0.00019 0.00105 -1.05268 D32 1.05191 -0.00000 0.00085 0.00024 0.00109 1.05301 D33 1.05341 0.00001 0.00083 0.00045 0.00127 1.05468 D34 -3.14089 0.00000 0.00079 0.00037 0.00116 -3.13972 D35 -1.03524 0.00000 0.00078 0.00042 0.00121 -1.03403 D36 -1.05586 0.00001 0.00101 0.00034 0.00135 -1.05451 D37 1.03303 0.00000 0.00098 0.00026 0.00124 1.03427 D38 3.13867 0.00001 0.00097 0.00031 0.00128 3.13996 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007045 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-4.355904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243538 -0.136995 0.118711 2 6 0 0.957917 -0.123699 0.730210 3 7 0 1.226658 -0.396524 2.052711 4 6 0 0.406219 0.247681 3.076547 5 1 0 0.678471 1.304785 3.196997 6 1 0 -0.648055 0.187391 2.815742 7 1 0 0.548362 -0.261608 4.030829 8 6 0 -0.312543 0.078323 -1.324062 9 8 0 0.622981 0.289679 -2.070029 10 8 0 -1.597420 -0.000418 -1.763823 11 6 0 -1.790514 0.176919 -3.182120 12 6 0 -3.273634 0.060405 -3.462614 13 1 0 -3.458309 0.189827 -4.531610 14 1 0 -3.652837 -0.919279 -3.165700 15 1 0 -3.835790 0.824967 -2.922979 16 1 0 -1.395831 1.152641 -3.472024 17 1 0 -1.214221 -0.582697 -3.713889 18 1 0 -1.174082 -0.293146 0.646969 19 6 0 2.641254 -0.427750 2.418384 20 1 0 2.760230 -0.986409 3.348165 21 1 0 3.212396 -0.936005 1.643115 22 1 0 3.058006 0.578808 2.565619 23 1 0 1.829027 -0.026892 0.088158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348184 0.000000 3 N 2.443191 1.376831 0.000000 4 C 3.052696 2.438768 1.461630 0.000000 5 H 3.522027 2.864209 2.122346 1.098225 0.000000 6 H 2.746422 2.650540 2.106590 1.087726 1.775837 7 H 3.993407 3.328790 2.095529 1.090978 1.779267 8 C 1.460383 2.423823 3.741285 4.462137 4.788142 9 O 2.392381 2.850333 4.222829 5.151310 5.364241 10 O 2.322840 3.572835 4.764268 5.244551 5.611860 11 C 3.658848 4.790675 6.069235 6.633367 6.932612 12 C 4.695353 5.959840 7.133037 7.505799 7.843344 13 H 5.662778 6.876635 8.102222 8.533580 8.836711 14 H 4.798192 6.088523 7.163418 7.536802 8.011904 15 H 4.804324 6.101261 7.202632 7.370361 7.619901 16 H 3.985514 4.982765 6.308728 6.852016 6.985823 17 H 3.978655 4.967784 6.264680 7.030319 7.409806 18 H 1.081366 2.140341 2.783945 2.948338 3.533834 19 C 3.700683 2.403332 1.461429 2.425854 2.731379 20 H 4.491491 3.293370 2.092369 2.671726 3.099377 21 H 3.860790 2.564354 2.098086 3.366076 3.722427 22 H 4.171321 2.876216 2.137331 2.720784 2.566683 23 H 2.075712 1.086479 2.087809 3.321181 3.572397 6 7 8 9 10 6 H 0.000000 7 H 1.763363 0.000000 8 C 4.154810 5.434296 0.000000 9 O 5.049431 6.126170 1.215049 0.000000 10 O 4.680703 6.184707 1.360330 2.260111 0.000000 11 C 6.105708 7.595346 2.376236 2.659778 1.442325 12 C 6.806434 8.418019 3.652641 4.144330 2.387317 13 H 7.866455 9.464279 4.494067 4.767209 3.340620 14 H 6.784621 8.358985 3.942639 4.576538 2.652226 15 H 6.595535 8.291977 3.940467 4.571072 2.652396 16 H 6.405223 7.878629 2.634656 2.604975 2.070781 17 H 6.599217 7.949243 2.638416 2.615077 2.070905 18 H 2.282804 3.797146 2.182935 3.309260 2.465122 19 C 3.369843 2.647222 4.794469 4.973327 5.969911 20 H 3.643855 2.425640 5.692565 5.962638 6.789235 21 H 4.188096 3.640477 4.717859 4.689862 5.967988 22 H 3.735057 3.025137 5.171142 5.244251 6.383774 23 H 3.690740 4.152090 2.567442 2.492495 3.895007 11 12 13 14 15 11 C 0.000000 12 C 1.513902 0.000000 13 H 2.145421 1.092523 0.000000 14 H 2.161057 1.091665 1.770216 0.000000 15 H 2.161082 1.091687 1.770194 1.770531 0.000000 16 H 1.091720 2.172375 2.510688 3.079085 2.522345 17 H 1.091745 2.172074 2.510258 2.522033 3.078910 18 H 3.906773 4.628368 5.680549 4.590503 4.591231 19 C 7.167415 8.355258 9.267604 8.428474 8.488319 20 H 8.044080 9.159151 10.106662 9.141245 9.279860 21 H 7.039218 8.314438 9.159314 8.381909 8.580627 22 H 7.530350 8.757740 9.642838 8.951408 8.815312 23 H 4.882349 6.217134 7.024610 6.436985 6.471690 16 17 18 19 20 16 H 0.000000 17 H 1.761499 0.000000 18 H 4.370993 4.370645 0.000000 19 C 7.313863 7.245238 4.208660 0.000000 20 H 8.268213 8.113683 4.822435 1.091214 0.000000 21 H 7.194640 6.958250 4.543871 1.088838 1.764707 22 H 7.524565 7.683309 4.727800 1.099327 1.775092 23 H 4.946302 4.901616 3.066240 2.500071 3.523557 21 22 23 21 H 0.000000 22 H 1.780312 0.000000 23 H 2.271142 2.831091 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9742477 0.4747344 0.4331140 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.9009403238 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.71D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000220 -0.000168 0.000203 Rot= 1.000000 -0.000035 0.000008 -0.000048 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) = -479.917628762 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001013235 0.007798417 0.001801179 2 6 -0.000565446 -0.015055455 -0.002963609 3 7 0.005886035 0.012411006 0.001324918 4 6 -0.004324964 -0.005192491 -0.000188056 5 1 0.000003920 0.000005617 0.000010097 6 1 0.000003205 0.000015034 -0.000004699 7 1 0.000008180 0.000011544 -0.000001716 8 6 0.000000396 0.000005696 -0.000013448 9 8 -0.000005960 -0.000003718 0.000009863 10 8 0.000002555 -0.000003861 -0.000000777 11 6 -0.000002166 0.000006772 0.000009773 12 6 0.000001201 -0.000000861 -0.000001559 13 1 -0.000000363 -0.000000420 -0.000001161 14 1 -0.000001132 -0.000000273 0.000000395 15 1 0.000002701 -0.000000669 -0.000000710 16 1 0.000000251 0.000000829 -0.000003657 17 1 -0.000002159 -0.000000502 -0.000000358 18 1 -0.000003065 -0.000003350 0.000009083 19 6 -0.000010646 0.000006515 0.000004841 20 1 0.000003625 -0.000001269 0.000003989 21 1 0.000001043 -0.000002253 0.000002407 22 1 0.000009626 0.000000922 0.000002269 23 1 0.000006398 0.000002770 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.015055455 RMS 0.002789717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007607692 RMS 0.001131448 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 27 out of 31 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 1 2 3 4 5 DE= -5.06D-07 DEPred=-4.36D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.22D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00193 0.00232 0.00240 0.00275 0.00761 Eigenvalues --- 0.01415 0.01881 0.02156 0.02450 0.02929 Eigenvalues --- 0.05331 0.05603 0.05682 0.05778 0.06910 Eigenvalues --- 0.06986 0.07235 0.07376 0.07880 0.10935 Eigenvalues --- 0.12028 0.12932 0.13612 0.13839 0.15527 Eigenvalues --- 0.15879 0.16011 0.16235 0.16401 0.17156 Eigenvalues --- 0.18393 0.18950 0.20087 0.20550 0.21593 Eigenvalues --- 0.21860 0.22778 0.24007 0.27301 0.28440 Eigenvalues --- 0.30386 0.32765 0.32845 0.33503 0.33723 Eigenvalues --- 0.34529 0.34553 0.34619 0.34631 0.34697 Eigenvalues --- 0.34772 0.34996 0.35325 0.35589 0.36198 Eigenvalues --- 0.36720 0.37429 0.39002 0.45741 0.49769 Eigenvalues --- 0.61478 0.894431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.87395250D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38029 -0.39498 0.01147 0.00323 Iteration 1 RMS(Cart)= 0.00070757 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54770 0.00001 -0.00004 0.00007 0.00003 2.54773 R2 2.75972 0.00000 -0.00005 0.00003 -0.00001 2.75971 R3 2.04349 0.00001 0.00000 0.00002 0.00002 2.04351 R4 2.60183 -0.00002 0.00009 -0.00016 -0.00007 2.60177 R5 2.05315 0.00000 0.00006 -0.00004 0.00002 2.05317 R6 2.76208 0.00002 0.00003 -0.00000 0.00003 2.76211 R7 2.76170 0.00001 -0.00001 -0.00002 -0.00003 2.76167 R8 2.07534 0.00001 0.00005 -0.00001 0.00004 2.07538 R9 2.05550 -0.00000 0.00002 -0.00005 -0.00003 2.05547 R10 2.06165 -0.00001 -0.00001 0.00001 0.00000 2.06165 R11 2.29611 -0.00001 0.00003 -0.00004 -0.00001 2.29610 R12 2.57065 -0.00000 -0.00000 0.00001 0.00001 2.57066 R13 2.72560 -0.00000 -0.00004 0.00002 -0.00002 2.72557 R14 2.86086 -0.00000 0.00001 -0.00001 -0.00000 2.86086 R15 2.06305 0.00000 -0.00000 0.00001 0.00001 2.06306 R16 2.06310 -0.00000 0.00001 -0.00001 0.00000 2.06310 R17 2.06457 0.00000 -0.00000 0.00001 0.00000 2.06457 R18 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R19 2.06299 -0.00000 0.00001 -0.00002 -0.00001 2.06298 R20 2.06209 0.00000 -0.00003 0.00004 0.00001 2.06211 R21 2.05761 -0.00000 0.00002 -0.00002 0.00000 2.05761 R22 2.07743 0.00000 0.00002 -0.00001 0.00002 2.07744 A1 2.08146 0.00001 0.00000 0.00006 0.00006 2.08152 A2 2.14924 -0.00001 0.00012 -0.00020 -0.00007 2.14917 A3 2.05245 0.00000 -0.00013 0.00014 0.00001 2.05247 A4 2.22391 0.00016 0.00028 -0.00028 -0.00000 2.22391 A5 2.03460 0.00052 -0.00013 0.00019 0.00005 2.03466 A6 2.01395 -0.00015 -0.00008 0.00005 -0.00003 2.01391 A7 2.06683 -0.00055 0.00010 -0.00005 0.00005 2.06687 A8 2.01918 -0.00049 -0.00018 0.00033 0.00015 2.01933 A9 1.95787 0.00252 0.00011 -0.00013 -0.00003 1.95784 A10 1.94112 0.00000 -0.00004 -0.00002 -0.00006 1.94105 A11 1.93015 0.00001 -0.00000 0.00001 0.00001 1.93016 A12 1.91116 0.00000 0.00006 0.00002 0.00008 1.91124 A13 1.89645 -0.00001 -0.00001 -0.00005 -0.00006 1.89639 A14 1.89769 -0.00001 -0.00010 -0.00004 -0.00013 1.89756 A15 1.88613 0.00001 0.00010 0.00007 0.00017 1.88631 A16 2.20906 -0.00000 0.00002 -0.00003 -0.00001 2.20905 A17 1.93422 0.00000 -0.00001 0.00001 0.00000 1.93422 A18 2.13985 0.00000 -0.00001 0.00002 0.00001 2.13986 A19 2.02331 0.00000 0.00003 -0.00003 0.00001 2.02331 A20 1.87956 0.00000 -0.00000 0.00002 0.00002 1.87958 A21 1.89928 0.00000 -0.00003 0.00009 0.00005 1.89934 A22 1.89943 -0.00000 0.00004 -0.00005 -0.00001 1.89942 A23 1.95385 -0.00000 -0.00002 0.00002 0.00000 1.95386 A24 1.95340 -0.00000 0.00003 -0.00008 -0.00005 1.95335 A25 1.87724 0.00000 -0.00002 0.00001 -0.00001 1.87723 A26 1.91534 0.00000 -0.00001 0.00002 0.00000 1.91535 A27 1.93796 0.00000 -0.00003 0.00004 0.00001 1.93797 A28 1.93798 -0.00000 0.00005 -0.00007 -0.00001 1.93797 A29 1.88990 -0.00000 -0.00001 0.00001 -0.00000 1.88990 A30 1.88984 0.00000 -0.00000 0.00001 0.00001 1.88985 A31 1.89146 0.00000 -0.00000 0.00000 0.00000 1.89146 A32 1.90676 0.00000 -0.00015 0.00015 -0.00000 1.90675 A33 1.91723 -0.00000 0.00010 -0.00007 0.00002 1.91726 A34 1.96156 0.00001 0.00003 0.00003 0.00006 1.96162 A35 1.88653 -0.00000 0.00006 -0.00009 -0.00003 1.88650 A36 1.88947 -0.00001 -0.00003 -0.00002 -0.00005 1.88942 A37 1.90065 -0.00000 0.00000 -0.00001 -0.00001 1.90064 D1 -3.05704 -0.00202 -0.00040 0.00025 -0.00015 -3.05719 D2 -0.08059 0.00202 0.00011 -0.00013 -0.00002 -0.08061 D3 0.09318 -0.00202 -0.00032 0.00018 -0.00014 0.09305 D4 3.06963 0.00202 0.00019 -0.00020 -0.00001 3.06963 D5 -0.01352 0.00000 -0.00002 0.00009 0.00007 -0.01345 D6 3.11709 0.00000 -0.00007 0.00012 0.00005 3.11714 D7 3.11991 0.00000 -0.00009 0.00016 0.00006 3.11998 D8 -0.03266 -0.00000 -0.00015 0.00019 0.00004 -0.03262 D9 -0.83776 0.00761 -0.00000 0.00000 -0.00000 -0.83776 D10 3.04658 0.00461 -0.00007 -0.00013 -0.00021 3.04637 D11 2.46731 0.00355 -0.00050 0.00037 -0.00014 2.46717 D12 0.06846 0.00055 -0.00057 0.00023 -0.00035 0.06811 D13 -1.31272 -0.00088 -0.00173 -0.00032 -0.00204 -1.31476 D14 0.79612 -0.00088 -0.00177 -0.00039 -0.00216 0.79396 D15 2.87271 -0.00087 -0.00161 -0.00027 -0.00189 2.87082 D16 1.11052 0.00087 -0.00177 0.00000 -0.00177 1.10875 D17 -3.06382 0.00087 -0.00182 -0.00007 -0.00189 -3.06571 D18 -0.98724 0.00088 -0.00166 0.00004 -0.00161 -0.98885 D19 -2.78839 0.00081 -0.00054 0.00012 -0.00042 -2.78880 D20 -0.72179 0.00081 -0.00050 0.00006 -0.00044 -0.72223 D21 1.39721 0.00081 -0.00041 0.00002 -0.00039 1.39682 D22 1.05073 -0.00081 -0.00061 -0.00003 -0.00064 1.05009 D23 3.11732 -0.00082 -0.00058 -0.00009 -0.00067 3.11666 D24 -1.04686 -0.00081 -0.00049 -0.00013 -0.00061 -1.04748 D25 -3.12644 0.00000 0.00010 -0.00010 -0.00000 -3.12644 D26 0.00469 -0.00000 0.00005 -0.00007 -0.00002 0.00467 D27 -3.13739 -0.00000 0.00008 -0.00009 -0.00001 -3.13740 D28 -1.01601 0.00000 0.00004 -0.00001 0.00004 -1.01597 D29 1.02487 0.00000 0.00002 0.00002 0.00004 1.02491 D30 -3.14146 0.00000 0.00038 -0.00016 0.00022 -3.14125 D31 -1.05268 0.00000 0.00034 -0.00012 0.00022 -1.05246 D32 1.05301 0.00000 0.00036 -0.00014 0.00022 1.05322 D33 1.05468 -0.00000 0.00043 -0.00029 0.00014 1.05482 D34 -3.13972 -0.00000 0.00039 -0.00025 0.00014 -3.13958 D35 -1.03403 -0.00000 0.00041 -0.00027 0.00014 -1.03390 D36 -1.05451 0.00000 0.00045 -0.00026 0.00019 -1.05433 D37 1.03427 0.00000 0.00041 -0.00022 0.00019 1.03446 D38 3.13996 0.00000 0.00043 -0.00024 0.00019 3.14015 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003339 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-3.144073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243433 -0.137080 0.118603 2 6 0 0.958018 -0.123610 0.730138 3 7 0 1.226755 -0.396388 2.052613 4 6 0 0.406225 0.247675 3.076488 5 1 0 0.679783 1.304299 3.198376 6 1 0 -0.647869 0.189158 2.814630 7 1 0 0.546927 -0.262765 4.030370 8 6 0 -0.312539 0.078398 -1.324134 9 8 0 0.622923 0.289980 -2.070108 10 8 0 -1.597427 -0.000506 -1.763849 11 6 0 -1.790618 0.176968 -3.182103 12 6 0 -3.273725 0.060231 -3.462567 13 1 0 -3.458433 0.189534 -4.531573 14 1 0 -3.652801 -0.919476 -3.165561 15 1 0 -3.835963 0.824768 -2.922989 16 1 0 -1.396094 1.152770 -3.471970 17 1 0 -1.214253 -0.582518 -3.713979 18 1 0 -1.173928 -0.293494 0.646897 19 6 0 2.641284 -0.427727 2.418471 20 1 0 2.760035 -0.986002 3.348519 21 1 0 3.212442 -0.936454 1.643521 22 1 0 3.058270 0.578795 2.565356 23 1 0 1.829168 -0.026554 0.088158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348199 0.000000 3 N 2.443172 1.376796 0.000000 4 C 3.052733 2.438788 1.461646 0.000000 5 H 3.523479 2.865055 2.122331 1.098246 0.000000 6 H 2.745643 2.649869 2.106597 1.087708 1.775799 7 H 3.992791 3.328647 2.095601 1.090979 1.779200 8 C 1.460376 2.423872 3.741293 4.462147 4.789639 9 O 2.392365 2.850390 4.222860 5.151330 5.365539 10 O 2.322838 3.572873 4.764253 5.244528 5.613544 11 C 3.658834 4.790718 6.069228 6.633331 6.934282 12 C 4.695358 5.959885 7.133024 7.505759 7.845133 13 H 5.662777 6.876679 8.102210 8.533555 8.838533 14 H 4.798090 6.088475 7.163311 7.536651 8.013499 15 H 4.804447 6.101395 7.202705 7.370409 7.621879 16 H 3.985543 4.982840 6.308743 6.851996 6.987542 17 H 3.978643 4.967850 6.264723 7.030336 7.411350 18 H 1.081379 2.140324 2.783865 2.948332 3.535426 19 C 3.700738 2.403402 1.461412 2.425828 2.730504 20 H 4.491530 3.293464 2.092358 2.671400 3.097655 21 H 3.861016 2.564646 2.098090 3.366068 3.721950 22 H 4.171369 2.876188 2.137366 2.721073 2.565983 23 H 2.075769 1.086489 2.087765 3.321158 3.572914 6 7 8 9 10 6 H 0.000000 7 H 1.763461 0.000000 8 C 4.153803 5.433763 0.000000 9 O 5.048340 6.125939 1.215045 0.000000 10 O 4.679754 6.183850 1.360334 2.260117 0.000000 11 C 6.104656 7.594553 2.376232 2.659791 1.442312 12 C 6.805508 8.416995 3.652649 4.144345 2.387323 13 H 7.865492 9.463316 4.494070 4.767218 3.340623 14 H 6.783905 8.357655 3.942582 4.576529 2.652144 15 H 6.594560 8.291059 3.940548 4.571113 2.652495 16 H 6.403883 7.878081 2.634684 2.605005 2.070810 17 H 6.598410 7.948518 2.638419 2.615106 2.070886 18 H 2.282270 3.796073 2.182947 3.309264 2.465134 19 C 3.369869 2.647973 4.794615 4.973553 5.970007 20 H 3.644152 2.426075 5.692745 5.962960 6.789328 21 H 4.188138 3.640862 4.718304 4.690500 5.968333 22 H 3.734892 3.026769 5.171159 5.244221 6.383817 23 H 3.689972 4.152225 2.567585 2.492655 3.895145 11 12 13 14 15 11 C 0.000000 12 C 1.513900 0.000000 13 H 2.145422 1.092525 0.000000 14 H 2.161061 1.091668 1.770218 0.000000 15 H 2.161069 1.091683 1.770196 1.770530 0.000000 16 H 1.091724 2.172378 2.510743 3.079093 2.522286 17 H 1.091746 2.172040 2.510153 2.522066 3.078877 18 H 3.906773 4.628387 5.680566 4.590370 4.591408 19 C 7.167555 8.355360 9.267723 8.428448 8.488503 20 H 8.044250 9.159244 10.106784 9.141232 9.279973 21 H 7.039671 8.314799 9.159706 8.382071 8.581080 22 H 7.530370 8.757793 9.642892 8.951352 8.815492 23 H 4.882507 6.217290 7.024766 6.437078 6.471898 16 17 18 19 20 16 H 0.000000 17 H 1.761493 0.000000 18 H 4.371052 4.370629 0.000000 19 C 7.314074 7.245418 4.208602 0.000000 20 H 8.268423 8.113978 4.822281 1.091220 0.000000 21 H 7.195255 6.958714 4.543886 1.088840 1.764694 22 H 7.524633 7.683304 4.727883 1.099336 1.775071 23 H 4.946475 4.901811 3.066273 2.500167 3.523778 21 22 23 21 H 0.000000 22 H 1.780317 0.000000 23 H 2.271678 2.830840 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9742202 0.4747256 0.4331087 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.8992355647 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.71D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000013 0.000052 -0.000053 Rot= 1.000000 -0.000014 -0.000004 -0.000029 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) = -479.917628798 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012090 0.007792710 0.001813929 2 6 -0.000552575 -0.015036760 -0.002989659 3 7 0.005860712 0.012411371 0.001362164 4 6 -0.004300602 -0.005170300 -0.000187893 5 1 0.000001231 -0.000001344 0.000000873 6 1 0.000001087 0.000003775 0.000001320 7 1 0.000000922 0.000004009 0.000000098 8 6 0.000002532 0.000001270 -0.000006828 9 8 -0.000003269 -0.000000896 0.000004039 10 8 0.000001951 0.000001548 0.000002631 11 6 0.000000758 -0.000001812 -0.000002041 12 6 -0.000000509 0.000000887 0.000000445 13 1 0.000000067 0.000000564 0.000000042 14 1 0.000000569 0.000000610 -0.000000250 15 1 -0.000000876 0.000000112 0.000000251 16 1 -0.000000533 -0.000000294 0.000001214 17 1 0.000000308 -0.000000156 -0.000000351 18 1 0.000001428 -0.000002638 0.000002121 19 6 -0.000000660 0.000001526 -0.000000403 20 1 0.000000019 -0.000001699 0.000000016 21 1 -0.000000167 -0.000000933 -0.000000022 22 1 0.000000502 0.000000142 -0.000000021 23 1 -0.000000806 -0.000001691 -0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.015036760 RMS 0.002786866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007603135 RMS 0.001130776 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 27 out of 31 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 1 2 3 4 5 6 DE= -3.62D-08 DEPred=-3.14D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.91D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00168 0.00238 0.00241 0.00275 0.00761 Eigenvalues --- 0.01393 0.01882 0.02155 0.02460 0.02949 Eigenvalues --- 0.05342 0.05633 0.05684 0.05781 0.06717 Eigenvalues --- 0.06911 0.07238 0.07359 0.07883 0.10940 Eigenvalues --- 0.11937 0.12962 0.13612 0.13905 0.15504 Eigenvalues --- 0.15890 0.16011 0.16241 0.16323 0.17189 Eigenvalues --- 0.18374 0.19180 0.20111 0.20456 0.21552 Eigenvalues --- 0.21985 0.22783 0.23881 0.27309 0.28434 Eigenvalues --- 0.30392 0.32767 0.32899 0.33443 0.33693 Eigenvalues --- 0.34530 0.34552 0.34604 0.34644 0.34699 Eigenvalues --- 0.34776 0.34998 0.35299 0.35623 0.36210 Eigenvalues --- 0.36684 0.37433 0.39057 0.45705 0.49782 Eigenvalues --- 0.61375 0.893321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.25355646D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12521 -0.10937 -0.02089 0.00505 0.00000 Iteration 1 RMS(Cart)= 0.00014890 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54773 -0.00000 -0.00000 0.00000 0.00000 2.54773 R2 2.75971 0.00000 -0.00000 0.00000 -0.00000 2.75971 R3 2.04351 0.00000 0.00000 -0.00000 0.00000 2.04351 R4 2.60177 -0.00000 -0.00001 -0.00001 -0.00001 2.60175 R5 2.05317 0.00000 0.00001 -0.00000 0.00000 2.05317 R6 2.76211 0.00001 0.00000 0.00001 0.00001 2.76212 R7 2.76167 -0.00000 -0.00000 -0.00001 -0.00001 2.76166 R8 2.07538 -0.00000 0.00001 -0.00000 0.00000 2.07539 R9 2.05547 -0.00000 -0.00000 -0.00000 -0.00001 2.05546 R10 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R11 2.29610 -0.00001 -0.00000 -0.00000 -0.00000 2.29610 R12 2.57066 -0.00000 -0.00000 -0.00001 -0.00001 2.57065 R13 2.72557 0.00000 -0.00000 0.00000 0.00000 2.72558 R14 2.86086 0.00000 -0.00000 0.00000 0.00000 2.86086 R15 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R16 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R17 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R18 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R19 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R20 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R21 2.05761 0.00000 0.00000 -0.00000 0.00000 2.05761 R22 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A1 2.08152 -0.00000 0.00001 -0.00001 -0.00000 2.08152 A2 2.14917 -0.00000 -0.00001 -0.00002 -0.00002 2.14914 A3 2.05247 0.00000 0.00000 0.00003 0.00003 2.05249 A4 2.22391 0.00016 -0.00000 -0.00002 -0.00002 2.22389 A5 2.03466 0.00051 0.00000 0.00000 0.00000 2.03466 A6 2.01391 -0.00014 0.00000 0.00002 0.00002 2.01393 A7 2.06687 -0.00053 0.00002 0.00004 0.00006 2.06693 A8 2.01933 -0.00051 0.00001 0.00002 0.00003 2.01936 A9 1.95784 0.00253 0.00001 -0.00000 0.00000 1.95784 A10 1.94105 -0.00000 -0.00001 -0.00003 -0.00003 1.94102 A11 1.93016 0.00000 0.00000 0.00003 0.00003 1.93019 A12 1.91124 0.00000 0.00002 0.00001 0.00003 1.91127 A13 1.89639 -0.00000 -0.00001 -0.00001 -0.00002 1.89637 A14 1.89756 -0.00000 -0.00002 -0.00002 -0.00004 1.89752 A15 1.88631 -0.00000 0.00002 0.00001 0.00004 1.88634 A16 2.20905 -0.00000 -0.00000 -0.00000 -0.00001 2.20904 A17 1.93422 -0.00000 0.00000 0.00000 0.00000 1.93422 A18 2.13986 0.00000 0.00000 0.00000 0.00000 2.13987 A19 2.02331 -0.00000 0.00000 -0.00001 -0.00000 2.02331 A20 1.87958 0.00000 0.00000 0.00000 0.00000 1.87958 A21 1.89934 -0.00000 0.00000 -0.00002 -0.00001 1.89932 A22 1.89942 0.00000 -0.00000 0.00001 0.00001 1.89943 A23 1.95386 -0.00000 0.00000 -0.00001 -0.00001 1.95385 A24 1.95335 0.00000 -0.00000 0.00001 0.00001 1.95336 A25 1.87723 0.00000 -0.00000 0.00000 0.00000 1.87723 A26 1.91535 -0.00000 -0.00000 -0.00000 -0.00000 1.91534 A27 1.93797 -0.00000 0.00000 -0.00000 -0.00000 1.93797 A28 1.93797 0.00000 0.00000 0.00001 0.00001 1.93797 A29 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A30 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A31 1.89146 -0.00000 0.00000 -0.00000 -0.00000 1.89146 A32 1.90675 -0.00000 -0.00001 0.00000 -0.00000 1.90675 A33 1.91726 -0.00000 0.00001 -0.00001 0.00000 1.91726 A34 1.96162 0.00000 0.00001 -0.00000 0.00000 1.96163 A35 1.88650 -0.00000 -0.00000 -0.00001 -0.00001 1.88649 A36 1.88942 0.00000 -0.00000 0.00001 0.00000 1.88942 A37 1.90064 0.00000 -0.00000 0.00000 0.00000 1.90065 D1 -3.05719 -0.00202 -0.00004 0.00000 -0.00004 -3.05723 D2 -0.08061 0.00202 0.00000 -0.00004 -0.00004 -0.08065 D3 0.09305 -0.00202 -0.00005 -0.00004 -0.00009 0.09296 D4 3.06963 0.00202 -0.00001 -0.00008 -0.00009 3.06954 D5 -0.01345 -0.00000 -0.00001 -0.00001 -0.00001 -0.01347 D6 3.11714 -0.00000 -0.00001 -0.00000 -0.00001 3.11713 D7 3.11998 0.00000 0.00000 0.00003 0.00004 3.12001 D8 -0.03262 0.00000 -0.00000 0.00004 0.00004 -0.03258 D9 -0.83776 0.00760 -0.00000 0.00000 0.00000 -0.83776 D10 3.04637 0.00460 -0.00005 -0.00006 -0.00012 3.04625 D11 2.46717 0.00355 -0.00005 0.00005 0.00000 2.46717 D12 0.06811 0.00055 -0.00010 -0.00002 -0.00011 0.06800 D13 -1.31476 -0.00087 -0.00032 -0.00009 -0.00041 -1.31517 D14 0.79396 -0.00087 -0.00034 -0.00010 -0.00043 0.79353 D15 2.87082 -0.00087 -0.00030 -0.00006 -0.00036 2.87047 D16 1.10875 0.00087 -0.00027 -0.00002 -0.00028 1.10847 D17 -3.06571 0.00087 -0.00029 -0.00002 -0.00031 -3.06602 D18 -0.98885 0.00087 -0.00025 0.00002 -0.00023 -0.98908 D19 -2.78880 0.00082 -0.00007 0.00020 0.00013 -2.78867 D20 -0.72223 0.00082 -0.00007 0.00019 0.00012 -0.72212 D21 1.39682 0.00082 -0.00006 0.00019 0.00013 1.39694 D22 1.05009 -0.00082 -0.00012 0.00012 0.00000 1.05009 D23 3.11666 -0.00082 -0.00012 0.00011 -0.00001 3.11664 D24 -1.04748 -0.00082 -0.00012 0.00011 -0.00001 -1.04748 D25 -3.12644 -0.00000 0.00000 -0.00000 0.00000 -3.12643 D26 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D27 -3.13740 0.00000 0.00001 0.00002 0.00003 -3.13738 D28 -1.01597 -0.00000 0.00001 -0.00000 0.00001 -1.01596 D29 1.02491 -0.00000 0.00001 -0.00000 0.00001 1.02492 D30 -3.14125 -0.00000 0.00003 -0.00009 -0.00006 -3.14131 D31 -1.05246 -0.00000 0.00003 -0.00009 -0.00006 -1.05252 D32 1.05322 -0.00000 0.00003 -0.00009 -0.00006 1.05316 D33 1.05482 0.00000 0.00002 -0.00006 -0.00004 1.05478 D34 -3.13958 0.00000 0.00002 -0.00006 -0.00004 -3.13962 D35 -1.03390 0.00000 0.00002 -0.00006 -0.00004 -1.03394 D36 -1.05433 0.00000 0.00003 -0.00007 -0.00004 -1.05437 D37 1.03446 -0.00000 0.00003 -0.00007 -0.00005 1.03441 D38 3.14015 -0.00000 0.00003 -0.00007 -0.00005 3.14010 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.791667D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3482 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4604 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3768 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4616 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4614 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R10 R(4,7) 1.091 -DE/DX = 0.0 ! ! R11 R(8,9) 1.215 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3603 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4423 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5139 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0917 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0912 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0888 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.2624 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.1381 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4206 -DE/DX = 0.0002 ! ! A5 A(1,2,23) 116.5772 -DE/DX = 0.0005 ! ! A6 A(3,2,23) 115.3888 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.4232 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 115.6991 -DE/DX = -0.0005 ! ! A9 A(4,3,19) 112.1757 -DE/DX = 0.0025 ! ! A10 A(3,4,5) 111.2142 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.5901 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.5058 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.6549 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7222 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.0774 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.5692 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8225 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.6052 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9272 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6922 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.824 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8287 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9477 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9189 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5573 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7412 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0376 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0372 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2834 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2802 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3725 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.249 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.8507 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.3928 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.0884 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.2556 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.8989 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.164 -DE/DX = -0.002 ! ! D2 D(8,1,2,23) -4.6185 -DE/DX = 0.002 ! ! D3 D(18,1,2,3) 5.3312 -DE/DX = -0.002 ! ! D4 D(18,1,2,23) 175.8767 -DE/DX = 0.002 ! ! D5 D(2,1,8,9) -0.7707 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 178.599 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 178.7614 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -1.8689 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -47.9999 -DE/DX = 0.0076 ! ! D10 D(1,2,3,19) 174.5441 -DE/DX = 0.0046 ! ! D11 D(23,2,3,4) 141.3586 -DE/DX = 0.0036 ! ! D12 D(23,2,3,19) 3.9026 -DE/DX = 0.0006 ! ! D13 D(2,3,4,5) -75.3302 -DE/DX = -0.0009 ! ! D14 D(2,3,4,6) 45.4908 -DE/DX = -0.0009 ! ! D15 D(2,3,4,7) 164.486 -DE/DX = -0.0009 ! ! D16 D(19,3,4,5) 63.5269 -DE/DX = 0.0009 ! ! D17 D(19,3,4,6) -175.6522 -DE/DX = 0.0009 ! ! D18 D(19,3,4,7) -56.657 -DE/DX = 0.0009 ! ! D19 D(2,3,19,20) -159.7867 -DE/DX = 0.0008 ! ! D20 D(2,3,19,21) -41.3809 -DE/DX = 0.0008 ! ! D21 D(2,3,19,22) 80.0316 -DE/DX = 0.0008 ! ! D22 D(4,3,19,20) 60.1656 -DE/DX = -0.0008 ! ! D23 D(4,3,19,21) 178.5714 -DE/DX = -0.0008 ! ! D24 D(4,3,19,22) -60.0161 -DE/DX = -0.0008 ! ! D25 D(1,8,10,11) -179.1317 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.2674 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.7599 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.211 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.7231 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9802 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3017 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3453 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.4366 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.8848 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2378 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4084 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2702 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04240953 RMS(Int)= 0.01558641 Iteration 2 RMS(Cart)= 0.00218731 RMS(Int)= 0.01556010 Iteration 3 RMS(Cart)= 0.00002481 RMS(Int)= 0.01556010 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.01556010 Iteration 1 RMS(Cart)= 0.02361193 RMS(Int)= 0.00836140 Iteration 2 RMS(Cart)= 0.01266103 RMS(Int)= 0.00934223 Iteration 3 RMS(Cart)= 0.00681283 RMS(Int)= 0.01053719 Iteration 4 RMS(Cart)= 0.00367255 RMS(Int)= 0.01131526 Iteration 5 RMS(Cart)= 0.00198160 RMS(Int)= 0.01176574 Iteration 6 RMS(Cart)= 0.00106975 RMS(Int)= 0.01201677 Iteration 7 RMS(Cart)= 0.00057765 RMS(Int)= 0.01215444 Iteration 8 RMS(Cart)= 0.00031197 RMS(Int)= 0.01222939 Iteration 9 RMS(Cart)= 0.00016850 RMS(Int)= 0.01227004 Iteration 10 RMS(Cart)= 0.00009101 RMS(Int)= 0.01229204 Iteration 11 RMS(Cart)= 0.00004916 RMS(Int)= 0.01230394 Iteration 12 RMS(Cart)= 0.00002655 RMS(Int)= 0.01231038 Iteration 13 RMS(Cart)= 0.00001434 RMS(Int)= 0.01231385 Iteration 14 RMS(Cart)= 0.00000775 RMS(Int)= 0.01231573 Iteration 15 RMS(Cart)= 0.00000418 RMS(Int)= 0.01231674 Iteration 16 RMS(Cart)= 0.00000226 RMS(Int)= 0.01231729 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.01231759 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.01231775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216767 -0.159074 0.127093 2 6 0 0.991131 -0.201663 0.724674 3 7 0 1.260510 -0.395597 2.061061 4 6 0 0.334215 0.190142 3.028960 5 1 0 0.494607 1.272605 3.128515 6 1 0 -0.696518 0.017445 2.725327 7 1 0 0.483061 -0.276842 4.003749 8 6 0 -0.291063 0.023640 -1.319936 9 8 0 0.646027 0.160313 -2.081530 10 8 0 -1.583972 0.010211 -1.743144 11 6 0 -1.784081 0.162988 -3.163334 12 6 0 -3.275131 0.127655 -3.424166 13 1 0 -3.465251 0.240739 -4.494074 14 1 0 -3.707878 -0.820136 -3.097707 15 1 0 -3.784396 0.937798 -2.898300 16 1 0 -1.336048 1.106125 -3.482767 17 1 0 -1.260322 -0.642787 -3.681753 18 1 0 -1.148338 -0.246519 0.669627 19 6 0 2.677566 -0.347548 2.415908 20 1 0 2.829794 -0.871321 3.361148 21 1 0 3.267353 -0.851217 1.651655 22 1 0 3.046286 0.682046 2.529353 23 1 0 1.863961 -0.119002 0.082947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348308 0.000000 3 N 2.445102 1.376992 0.000000 4 C 2.974284 2.427918 1.462169 0.000000 5 H 3.400632 2.863294 2.123432 1.098801 0.000000 6 H 2.648045 2.626553 2.107560 1.088314 1.776728 7 H 3.941077 3.319054 2.095844 1.091074 1.779594 8 C 1.460410 2.423884 3.743565 4.396771 4.686780 9 O 2.392579 2.850421 4.224652 5.120080 5.329605 10 O 2.322863 3.572978 4.767361 5.146338 5.444924 11 C 3.658839 4.790760 6.072550 6.544649 6.783144 12 C 4.695448 5.960059 7.136774 7.394195 7.645878 13 H 5.662833 6.876800 8.106018 8.428199 8.651536 14 H 4.798353 6.088825 7.174817 7.409132 7.797839 15 H 4.804592 6.101636 7.198908 7.256332 7.398950 16 H 3.985549 4.982833 6.303278 6.784644 6.862074 17 H 3.978730 4.967920 6.276592 6.947661 7.288913 18 H 1.081580 2.140647 2.785832 2.820477 3.324626 19 C 3.694775 2.392827 1.461600 2.481176 2.810342 20 H 4.499772 3.283310 2.092652 2.732209 3.178623 21 H 3.865547 2.542126 2.098243 3.403630 3.792079 22 H 4.138340 2.874278 2.137664 2.801233 2.686787 23 H 2.081582 1.086499 2.086527 3.333870 3.617622 6 7 8 9 10 6 H 0.000000 7 H 1.764192 0.000000 8 C 4.065537 5.388059 0.000000 9 O 4.992866 6.103137 1.215254 0.000000 10 O 4.555751 6.114066 1.360478 2.260516 0.000000 11 C 5.990018 7.529971 2.376266 2.660026 1.442333 12 C 6.669157 8.334359 3.652843 4.144782 2.387393 13 H 7.735340 9.384564 4.494191 4.767541 3.340654 14 H 6.608900 8.263765 3.942975 4.577160 2.652413 15 H 6.481298 8.205170 3.940849 4.571679 2.652672 16 H 6.335192 7.827495 2.634692 2.605119 2.070938 17 H 6.465637 7.889248 2.638516 2.615311 2.071077 18 H 2.121255 3.711974 2.183179 3.309702 2.465188 19 C 3.407844 2.709629 4.786133 4.961050 5.965435 20 H 3.691754 2.504695 5.696776 5.954482 6.805309 21 H 4.197573 3.689788 4.717844 4.672388 5.983484 22 H 3.806400 3.108606 5.136966 5.224336 6.335999 23 H 3.681962 4.159866 2.575374 2.499267 3.903786 11 12 13 14 15 11 C 0.000000 12 C 1.514103 0.000000 13 H 2.145517 1.092537 0.000000 14 H 2.161442 1.091858 1.770356 0.000000 15 H 2.161442 1.091887 1.770378 1.770861 0.000000 16 H 1.091915 2.172758 2.511004 3.079664 2.522765 17 H 1.091950 2.172415 2.510417 2.522517 3.079447 18 H 3.906848 4.628433 5.680608 4.590543 4.591461 19 C 7.162045 8.352657 9.264347 8.449686 8.464625 20 H 8.057699 9.181969 10.127625 9.190244 9.284455 21 H 7.051931 8.338240 9.180975 8.438677 8.580783 22 H 7.483887 8.701267 9.587669 8.918469 8.728290 23 H 4.891428 6.226631 7.034133 6.453955 6.473685 16 17 18 19 20 16 H 0.000000 17 H 1.761824 0.000000 18 H 4.371185 4.370821 0.000000 19 C 7.281252 7.264681 4.206810 0.000000 20 H 8.252497 8.147621 4.843573 1.091325 0.000000 21 H 7.168318 6.999180 4.563811 1.088859 1.764718 22 H 7.451864 7.673323 4.681419 1.099495 1.775303 23 H 4.945231 4.920209 3.071547 2.481309 3.499346 21 22 23 21 H 0.000000 22 H 1.780483 0.000000 23 H 2.228563 2.832750 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9062213 0.4806261 0.4353862 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4283719401 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.98D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.018396 -0.028070 0.003923 Rot= 0.999973 0.004115 -0.000694 0.006022 Ang= 0.84 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) = -479.919874087 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159939 0.005063353 -0.000494152 2 6 -0.000920153 -0.006244135 0.002555570 3 7 0.001677018 0.009059787 -0.010832435 4 6 0.003033005 -0.004972341 0.002597286 5 1 -0.000262300 -0.000398652 -0.000237528 6 1 0.001455239 -0.000439413 0.000380617 7 1 0.000015099 0.000131215 0.000209039 8 6 0.000292179 -0.001606251 0.000866340 9 8 -0.000051167 0.000350217 -0.000149798 10 8 -0.000153856 0.000199215 -0.000316855 11 6 0.000043058 0.000124025 0.000097373 12 6 0.000014078 0.000006473 0.000045550 13 1 -0.000020533 -0.000000544 0.000000086 14 1 0.000056482 0.000102529 -0.000023543 15 1 0.000064789 -0.000094055 -0.000054089 16 1 -0.000085633 -0.000109064 -0.000024755 17 1 -0.000062632 0.000088944 0.000060107 18 1 0.000315550 0.000092673 -0.001014583 19 6 -0.002951556 0.001532703 0.006345643 20 1 0.000448610 0.000098798 0.000271768 21 1 -0.000845244 0.000054599 0.000017731 22 1 -0.000072493 -0.000283613 -0.000040553 23 1 -0.000829602 -0.002756460 -0.000258819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010832435 RMS 0.002362230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009197931 RMS 0.001617999 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00168 0.00237 0.00241 0.00275 0.00761 Eigenvalues --- 0.01409 0.01881 0.02156 0.02446 0.02944 Eigenvalues --- 0.05341 0.05633 0.05683 0.05782 0.06717 Eigenvalues --- 0.06911 0.07235 0.07361 0.07877 0.10940 Eigenvalues --- 0.11983 0.12962 0.13612 0.13978 0.15503 Eigenvalues --- 0.15892 0.16012 0.16253 0.16328 0.17200 Eigenvalues --- 0.18347 0.19209 0.20196 0.20446 0.21530 Eigenvalues --- 0.22165 0.22781 0.23910 0.27312 0.28441 Eigenvalues --- 0.30399 0.32789 0.32925 0.33463 0.33701 Eigenvalues --- 0.34530 0.34552 0.34604 0.34644 0.34699 Eigenvalues --- 0.34774 0.34998 0.35299 0.35625 0.36217 Eigenvalues --- 0.36694 0.37455 0.39102 0.45700 0.49780 Eigenvalues --- 0.61392 0.893311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88256698D-03 EMin= 1.68021705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05770224 RMS(Int)= 0.00140746 Iteration 2 RMS(Cart)= 0.00225110 RMS(Int)= 0.00021801 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00021800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021800 Iteration 1 RMS(Cart)= 0.00006819 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00003670 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00003142 Iteration 4 RMS(Cart)= 0.00001063 RMS(Int)= 0.00003373 Iteration 5 RMS(Cart)= 0.00000572 RMS(Int)= 0.00003506 Iteration 6 RMS(Cart)= 0.00000308 RMS(Int)= 0.00003580 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003621 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54793 0.00125 0.00000 0.00429 0.00429 2.55222 R2 2.75977 -0.00062 0.00000 -0.00358 -0.00358 2.75620 R3 2.04389 -0.00079 0.00000 -0.00198 -0.00198 2.04191 R4 2.60214 -0.00144 0.00000 -0.01408 -0.01408 2.58806 R5 2.05319 -0.00072 0.00000 -0.00174 -0.00174 2.05145 R6 2.76310 -0.00301 0.00000 -0.00700 -0.00700 2.75610 R7 2.76202 -0.00167 0.00000 -0.00227 -0.00227 2.75975 R8 2.07643 -0.00045 0.00000 -0.00185 -0.00185 2.07458 R9 2.05662 -0.00141 0.00000 -0.00012 -0.00012 2.05650 R10 2.06183 0.00013 0.00000 -0.00082 -0.00082 2.06101 R11 2.29650 0.00009 0.00000 0.00103 0.00103 2.29753 R12 2.57093 0.00020 0.00000 0.00189 0.00189 2.57282 R13 2.72561 -0.00009 0.00000 -0.00120 -0.00120 2.72442 R14 2.86124 -0.00011 0.00000 -0.00009 -0.00009 2.86115 R15 2.06342 -0.00012 0.00000 -0.00022 -0.00022 2.06320 R16 2.06349 -0.00012 0.00000 -0.00027 -0.00027 2.06322 R17 2.06459 0.00000 0.00000 -0.00002 -0.00002 2.06458 R18 2.06331 -0.00012 0.00000 -0.00025 -0.00025 2.06306 R19 2.06337 -0.00013 0.00000 -0.00028 -0.00028 2.06309 R20 2.06231 0.00025 0.00000 -0.00019 -0.00019 2.06212 R21 2.05765 -0.00050 0.00000 -0.00034 -0.00034 2.05731 R22 2.07774 -0.00029 0.00000 -0.00100 -0.00100 2.07675 A1 2.08137 -0.00064 0.00000 -0.00610 -0.00610 2.07527 A2 2.14926 0.00105 0.00000 0.01023 0.01023 2.15949 A3 2.05253 -0.00041 0.00000 -0.00417 -0.00418 2.04835 A4 2.22666 0.00293 0.00000 0.01772 0.01660 2.24326 A5 2.04374 -0.00180 0.00000 -0.01201 -0.01315 2.03058 A6 2.01172 -0.00110 0.00000 -0.00954 -0.01067 2.00105 A7 2.05115 0.00529 0.00000 0.02914 0.02939 2.08054 A8 2.00497 0.00471 0.00000 0.02887 0.02911 2.03408 A9 2.02675 -0.00920 0.00000 -0.05338 -0.05364 1.97311 A10 1.94136 0.00016 0.00000 0.00118 0.00117 1.94254 A11 1.93022 -0.00064 0.00000 0.00155 0.00154 1.93177 A12 1.91084 0.00027 0.00000 -0.00206 -0.00206 1.90878 A13 1.89636 0.00028 0.00000 0.00157 0.00156 1.89793 A14 1.89735 -0.00003 0.00000 0.00194 0.00194 1.89929 A15 1.88656 -0.00004 0.00000 -0.00429 -0.00429 1.88227 A16 2.20905 0.00009 0.00000 0.00214 0.00214 2.21119 A17 1.93407 0.00022 0.00000 0.00055 0.00055 1.93462 A18 2.14001 -0.00031 0.00000 -0.00266 -0.00266 2.13735 A19 2.02317 -0.00001 0.00000 -0.00002 -0.00002 2.02315 A20 1.87945 0.00002 0.00000 -0.00005 -0.00005 1.87941 A21 1.89929 0.00005 0.00000 0.00049 0.00049 1.89978 A22 1.89945 -0.00002 0.00000 0.00062 0.00062 1.90007 A23 1.95393 -0.00005 0.00000 -0.00048 -0.00048 1.95345 A24 1.95341 -0.00001 0.00000 -0.00015 -0.00015 1.95326 A25 1.87725 0.00001 0.00000 -0.00037 -0.00037 1.87688 A26 1.91522 0.00004 0.00000 0.00032 0.00032 1.91554 A27 1.93805 -0.00002 0.00000 -0.00027 -0.00027 1.93778 A28 1.93802 -0.00001 0.00000 0.00010 0.00010 1.93812 A29 1.88986 -0.00000 0.00000 -0.00003 -0.00003 1.88984 A30 1.88986 -0.00001 0.00000 0.00002 0.00002 1.88988 A31 1.89147 0.00001 0.00000 -0.00014 -0.00014 1.89134 A32 1.90683 0.00085 0.00000 0.00097 0.00097 1.90780 A33 1.91722 -0.00115 0.00000 -0.00034 -0.00034 1.91689 A34 1.96164 0.00009 0.00000 -0.00110 -0.00110 1.96054 A35 1.88638 0.00015 0.00000 0.00228 0.00228 1.88866 A36 1.88945 -0.00028 0.00000 -0.00049 -0.00049 1.88895 A37 1.90068 0.00035 0.00000 -0.00119 -0.00119 1.89949 D1 -3.11361 0.00022 0.00000 0.06488 0.06490 -3.04871 D2 -0.02426 0.00075 0.00000 -0.02946 -0.02949 -0.05375 D3 0.03658 -0.00012 0.00000 0.06997 0.07000 0.10658 D4 3.12593 0.00041 0.00000 -0.02437 -0.02438 3.10154 D5 -0.01347 -0.00040 0.00000 0.00238 0.00236 -0.01110 D6 3.11713 0.00012 0.00000 0.00603 0.00602 3.12315 D7 3.12001 -0.00007 0.00000 -0.00236 -0.00235 3.11766 D8 -0.03258 0.00045 0.00000 0.00130 0.00131 -0.03127 D9 -0.62832 0.00244 0.00000 0.00000 0.00000 -0.62832 D10 -3.10811 0.00481 0.00000 0.01379 0.01324 -3.09487 D11 2.56470 0.00194 0.00000 0.09295 0.09314 2.65784 D12 0.08490 0.00431 0.00000 0.10674 0.10638 0.19128 D13 -1.33937 -0.00105 0.00000 0.04373 0.04390 -1.29547 D14 0.76957 -0.00103 0.00000 0.04755 0.04772 0.81729 D15 2.84654 -0.00130 0.00000 0.04192 0.04209 2.88863 D16 1.13226 0.00184 0.00000 0.06105 0.06088 1.19313 D17 -3.04198 0.00186 0.00000 0.06486 0.06469 -2.97729 D18 -0.96502 0.00159 0.00000 0.05924 0.05907 -0.90595 D19 -2.76600 0.00164 0.00000 0.02286 0.02269 -2.74330 D20 -0.69955 0.00165 0.00000 0.02601 0.02585 -0.67370 D21 1.41953 0.00135 0.00000 0.02352 0.02336 1.44289 D22 1.02788 -0.00159 0.00000 0.00479 0.00495 1.03283 D23 3.09433 -0.00158 0.00000 0.00794 0.00811 3.10244 D24 -1.06978 -0.00188 0.00000 0.00545 0.00562 -1.06416 D25 -3.12643 -0.00035 0.00000 -0.00337 -0.00337 -3.12980 D26 0.00467 0.00014 0.00000 0.00015 0.00015 0.00482 D27 -3.13738 -0.00000 0.00000 -0.00189 -0.00189 -3.13927 D28 -1.01596 -0.00002 0.00000 -0.00222 -0.00222 -1.01818 D29 1.02494 0.00000 0.00000 -0.00204 -0.00204 1.02289 D30 -3.14131 0.00002 0.00000 0.00214 0.00214 -3.13917 D31 -1.05260 0.00003 0.00000 0.00214 0.00214 -1.05046 D32 1.05320 0.00001 0.00000 0.00185 0.00185 1.05505 D33 1.05486 -0.00002 0.00000 0.00185 0.00185 1.05671 D34 -3.13962 -0.00002 0.00000 0.00186 0.00186 -3.13777 D35 -1.03382 -0.00003 0.00000 0.00157 0.00157 -1.03226 D36 -1.05440 0.00001 0.00000 0.00278 0.00278 -1.05162 D37 1.03430 0.00001 0.00000 0.00278 0.00278 1.03708 D38 3.14010 -0.00000 0.00000 0.00249 0.00249 -3.14059 Item Value Threshold Converged? Maximum Force 0.009991 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.207521 0.001800 NO RMS Displacement 0.057137 0.001200 NO Predicted change in Energy=-9.899768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240155 -0.113696 0.124273 2 6 0 0.969443 -0.163428 0.722984 3 7 0 1.259454 -0.383820 2.043198 4 6 0 0.370410 0.154194 3.066559 5 1 0 0.493456 1.240099 3.170873 6 1 0 -0.668796 -0.058195 2.823179 7 1 0 0.592876 -0.318688 4.023837 8 6 0 -0.303594 0.020026 -1.326714 9 8 0 0.638666 0.105750 -2.090237 10 8 0 -1.595488 0.030192 -1.756286 11 6 0 -1.784939 0.143193 -3.181009 12 6 0 -3.275178 0.139612 -3.448479 13 1 0 -3.457727 0.221621 -4.522522 14 1 0 -3.734806 -0.784487 -3.092601 15 1 0 -3.764499 0.980279 -2.952757 16 1 0 -1.310690 1.063352 -3.528031 17 1 0 -1.280916 -0.691919 -3.671513 18 1 0 -1.177256 -0.155182 0.660621 19 6 0 2.668894 -0.323034 2.420749 20 1 0 2.820672 -0.889445 3.341030 21 1 0 3.280098 -0.772416 1.639909 22 1 0 3.011592 0.707212 2.590689 23 1 0 1.833227 -0.151219 0.065556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350576 0.000000 3 N 2.450320 1.369542 0.000000 4 C 3.016887 2.439687 1.458468 0.000000 5 H 3.413608 2.861576 2.120264 1.097821 0.000000 6 H 2.733296 2.665656 2.105363 1.088253 1.776876 7 H 3.992814 3.325889 2.090813 1.090637 1.779676 8 C 1.458516 2.419822 3.736645 4.446699 4.727807 9 O 2.392601 2.845362 4.208366 5.163996 5.383969 10 O 2.322527 3.572554 4.770553 5.209603 5.486753 11 C 3.657491 4.787672 6.069466 6.608916 6.836717 12 C 4.694687 5.959005 7.141105 7.465671 7.696070 13 H 5.661970 6.874840 8.107221 8.500196 8.708472 14 H 4.796959 6.088872 7.174928 7.461178 7.823571 15 H 4.804778 6.101586 7.215292 7.349290 7.463012 16 H 3.983818 4.977461 6.303851 6.865951 6.939849 17 H 3.978129 4.965382 6.261495 6.988877 7.327983 18 H 1.080531 2.147620 2.810934 2.877416 3.322568 19 C 3.712169 2.407492 1.460398 2.434717 2.781834 20 H 4.507547 3.287600 2.092230 2.677368 3.159089 21 H 3.888862 2.559442 2.096819 3.370493 3.762903 22 H 4.163047 2.901157 2.135436 2.740095 2.638483 23 H 2.074553 1.085579 2.072290 3.352481 3.657013 6 7 8 9 10 6 H 0.000000 7 H 1.761038 0.000000 8 C 4.166665 5.435695 0.000000 9 O 5.087042 6.128960 1.215800 0.000000 10 O 4.673121 6.190353 1.361479 2.260238 0.000000 11 C 6.110369 7.601128 2.376545 2.658016 1.441700 12 C 6.794560 8.426588 3.653286 4.142963 2.386807 13 H 7.862299 9.473097 4.494706 4.765487 3.340156 14 H 6.702564 8.342031 3.941930 4.574332 2.650683 15 H 6.635001 8.327479 3.942584 4.571280 2.653077 16 H 6.481339 7.909760 2.636014 2.604657 2.070654 17 H 6.554183 7.928985 2.638201 2.611801 2.070868 18 H 2.223644 3.804119 2.177953 3.306490 2.459821 19 C 3.372279 2.622929 4.795504 4.965348 5.979745 20 H 3.624298 2.398971 5.689992 5.937190 6.806675 21 H 4.183779 3.620793 4.719286 4.654281 5.995803 22 H 3.766319 2.992753 5.177715 5.282387 6.370223 23 H 3.724682 4.151446 2.556119 2.477994 3.886915 11 12 13 14 15 11 C 0.000000 12 C 1.514055 0.000000 13 H 2.145699 1.092528 0.000000 14 H 2.161107 1.091727 1.770226 0.000000 15 H 2.161358 1.091740 1.770263 1.770548 0.000000 16 H 1.091801 2.172288 2.511432 3.079033 2.521709 17 H 1.091808 2.172157 2.509438 2.522951 3.079130 18 H 3.900824 4.623081 5.675165 4.585167 4.586895 19 C 7.171729 8.366234 9.275837 8.462703 8.483027 20 H 8.050776 9.182362 10.123646 9.185691 9.299038 21 H 7.052247 8.348361 9.184876 8.462013 8.590161 22 H 7.525778 8.735972 9.627339 8.946443 8.758983 23 H 4.870112 6.207159 7.013107 6.432571 6.459492 16 17 18 19 20 16 H 0.000000 17 H 1.761377 0.000000 18 H 4.364336 4.366487 0.000000 19 C 7.290209 7.269989 4.233095 0.000000 20 H 8.250186 8.126364 4.869000 1.091226 0.000000 21 H 7.152131 7.001466 4.605213 1.088681 1.765950 22 H 7.499846 7.719998 4.692050 1.098967 1.774479 23 H 4.926790 4.894479 3.068733 2.504954 3.499822 21 22 23 21 H 0.000000 22 H 1.779151 0.000000 23 H 2.226636 2.915775 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9697124 0.4771708 0.4325110 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.1967803286 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.57D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.006760 0.004555 -0.007891 Rot= 0.999996 0.002064 -0.000097 0.002124 Ang= 0.34 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 Symmetry not 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) = -479.920816174 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266351 0.006744809 0.001749906 2 6 -0.000560036 -0.013137264 -0.002039676 3 7 0.004017549 0.011580379 0.000442619 4 6 -0.003240321 -0.004876355 -0.000219975 5 1 -0.000195919 -0.000001629 0.000023617 6 1 0.000125590 0.000043710 -0.000207514 7 1 0.000154541 0.000125265 0.000074493 8 6 0.000044481 -0.000050867 -0.000628709 9 8 -0.000144968 -0.000032035 0.000259068 10 8 0.000144665 -0.000002033 0.000184444 11 6 -0.000010931 0.000080597 -0.000030396 12 6 0.000007817 -0.000022641 -0.000004694 13 1 -0.000006460 0.000012202 -0.000013426 14 1 0.000008033 0.000015474 -0.000010273 15 1 0.000021184 -0.000021756 0.000000927 16 1 -0.000021028 -0.000021101 -0.000021013 17 1 -0.000022071 -0.000002709 0.000015189 18 1 0.000033407 -0.000091108 0.000402189 19 6 -0.000072677 -0.000134175 0.000452363 20 1 0.000102624 -0.000091821 -0.000001787 21 1 0.000008611 0.000014056 -0.000115275 22 1 -0.000122819 -0.000086521 -0.000089581 23 1 -0.000004921 -0.000044476 -0.000222496 ------------------------------------------------------------------- Cartesian Forces: Max 0.013137264 RMS 0.002442588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006404055 RMS 0.000988377 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.42D-04 DEPred=-9.90D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D+00 7.0823D-01 Trust test= 9.52D-01 RLast= 2.36D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00238 0.00241 0.00275 0.00761 Eigenvalues --- 0.01421 0.01897 0.02159 0.02452 0.02986 Eigenvalues --- 0.05345 0.05633 0.05684 0.05780 0.06717 Eigenvalues --- 0.06904 0.07232 0.07359 0.07873 0.10935 Eigenvalues --- 0.12033 0.12962 0.13611 0.13920 0.15505 Eigenvalues --- 0.15890 0.16012 0.16264 0.16336 0.17135 Eigenvalues --- 0.18380 0.19031 0.19990 0.20443 0.21346 Eigenvalues --- 0.21971 0.22776 0.25150 0.27372 0.28454 Eigenvalues --- 0.30398 0.32778 0.32878 0.33458 0.33710 Eigenvalues --- 0.34530 0.34548 0.34592 0.34636 0.34697 Eigenvalues --- 0.34776 0.34990 0.35281 0.35650 0.36205 Eigenvalues --- 0.36623 0.37481 0.39093 0.45730 0.49807 Eigenvalues --- 0.61553 0.893341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.98745438D-05 EMin= 1.69983900D-03 Quartic linear search produced a step of -0.00814. Iteration 1 RMS(Cart)= 0.01754211 RMS(Int)= 0.00028381 Iteration 2 RMS(Cart)= 0.00030290 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55222 -0.00041 -0.00003 -0.00023 -0.00026 2.55196 R2 2.75620 0.00024 0.00003 0.00074 0.00077 2.75696 R3 2.04191 0.00017 0.00002 0.00026 0.00028 2.04218 R4 2.58806 -0.00055 0.00011 -0.00059 -0.00048 2.58758 R5 2.05145 0.00013 0.00001 0.00006 0.00007 2.05152 R6 2.75610 -0.00004 0.00006 0.00004 0.00009 2.75620 R7 2.75975 -0.00003 0.00002 0.00004 0.00005 2.75981 R8 2.07458 -0.00002 0.00002 -0.00031 -0.00029 2.07429 R9 2.05650 -0.00008 0.00000 0.00011 0.00011 2.05661 R10 2.06101 0.00004 0.00001 -0.00021 -0.00020 2.06081 R11 2.29753 -0.00028 -0.00001 -0.00049 -0.00050 2.29703 R12 2.57282 -0.00015 -0.00002 -0.00026 -0.00027 2.57255 R13 2.72442 0.00007 0.00001 0.00069 0.00070 2.72512 R14 2.86115 -0.00003 0.00000 -0.00016 -0.00016 2.86099 R15 2.06320 -0.00002 0.00000 -0.00010 -0.00010 2.06311 R16 2.06322 -0.00001 0.00000 -0.00013 -0.00013 2.06309 R17 2.06458 0.00002 0.00000 0.00004 0.00004 2.06462 R18 2.06306 -0.00002 0.00000 -0.00005 -0.00005 2.06302 R19 2.06309 -0.00003 0.00000 -0.00010 -0.00010 2.06299 R20 2.06212 0.00006 0.00000 0.00023 0.00023 2.06235 R21 2.05731 0.00008 0.00000 0.00034 0.00034 2.05765 R22 2.07675 -0.00013 0.00001 -0.00053 -0.00052 2.07622 A1 2.07527 0.00016 0.00005 0.00108 0.00113 2.07639 A2 2.15949 -0.00046 -0.00008 -0.00360 -0.00368 2.15581 A3 2.04835 0.00030 0.00003 0.00254 0.00257 2.05092 A4 2.24326 -0.00144 -0.00014 -0.00705 -0.00718 2.23608 A5 2.03058 0.00097 0.00011 0.00249 0.00260 2.03319 A6 2.00105 0.00084 0.00009 0.00413 0.00422 2.00527 A7 2.08054 -0.00107 -0.00024 -0.00388 -0.00412 2.07642 A8 2.03408 0.00002 -0.00024 0.00256 0.00232 2.03640 A9 1.97311 0.00220 0.00044 0.00067 0.00110 1.97422 A10 1.94254 0.00023 -0.00001 0.00237 0.00236 1.94490 A11 1.93177 -0.00032 -0.00001 -0.00104 -0.00106 1.93071 A12 1.90878 0.00004 0.00002 -0.00141 -0.00140 1.90738 A13 1.89793 -0.00007 -0.00001 -0.00078 -0.00079 1.89714 A14 1.89929 -0.00010 -0.00002 0.00044 0.00043 1.89972 A15 1.88227 0.00021 0.00003 0.00039 0.00042 1.88269 A16 2.21119 -0.00010 -0.00002 -0.00084 -0.00086 2.21033 A17 1.93462 -0.00005 -0.00000 0.00003 0.00002 1.93464 A18 2.13735 0.00015 0.00002 0.00082 0.00084 2.13819 A19 2.02315 0.00001 0.00000 -0.00011 -0.00011 2.02304 A20 1.87941 0.00003 0.00000 0.00000 0.00001 1.87941 A21 1.89978 0.00001 -0.00000 0.00011 0.00010 1.89988 A22 1.90007 -0.00001 -0.00001 -0.00032 -0.00033 1.89974 A23 1.95345 -0.00002 0.00000 0.00008 0.00009 1.95354 A24 1.95326 -0.00002 0.00000 -0.00013 -0.00013 1.95313 A25 1.87688 0.00001 0.00000 0.00025 0.00026 1.87713 A26 1.91554 0.00001 -0.00000 0.00011 0.00011 1.91564 A27 1.93778 0.00000 0.00000 0.00011 0.00011 1.93789 A28 1.93812 -0.00002 -0.00000 -0.00027 -0.00027 1.93784 A29 1.88984 -0.00000 0.00000 0.00003 0.00003 1.88987 A30 1.88988 0.00000 -0.00000 0.00002 0.00002 1.88990 A31 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A32 1.90780 0.00019 -0.00001 0.00177 0.00177 1.90956 A33 1.91689 -0.00010 0.00000 -0.00131 -0.00130 1.91558 A34 1.96054 -0.00016 0.00001 -0.00038 -0.00037 1.96017 A35 1.88866 -0.00002 -0.00002 -0.00030 -0.00031 1.88834 A36 1.88895 0.00006 0.00000 0.00104 0.00104 1.89000 A37 1.89949 0.00004 0.00001 -0.00081 -0.00080 1.89869 D1 -3.04871 -0.00164 -0.00053 0.00253 0.00200 -3.04671 D2 -0.05375 0.00170 0.00024 -0.00086 -0.00062 -0.05437 D3 0.10658 -0.00168 -0.00057 0.00121 0.00064 0.10722 D4 3.10154 0.00166 0.00020 -0.00218 -0.00198 3.09957 D5 -0.01110 -0.00001 -0.00002 0.00170 0.00168 -0.00943 D6 3.12315 0.00004 -0.00005 0.00229 0.00224 3.12539 D7 3.11766 0.00002 0.00002 0.00288 0.00290 3.12057 D8 -0.03127 0.00007 -0.00001 0.00348 0.00347 -0.02780 D9 -0.62832 0.00640 -0.00000 0.00000 -0.00000 -0.62832 D10 -3.09487 0.00383 -0.00011 0.00067 0.00057 -3.09431 D11 2.65784 0.00310 -0.00076 0.00343 0.00267 2.66051 D12 0.19128 0.00053 -0.00087 0.00411 0.00324 0.19452 D13 -1.29547 -0.00075 -0.00036 0.04447 0.04411 -1.25136 D14 0.81729 -0.00089 -0.00039 0.04438 0.04399 0.86128 D15 2.88863 -0.00080 -0.00034 0.04334 0.04300 2.93162 D16 1.19313 0.00101 -0.00050 0.04459 0.04410 1.23723 D17 -2.97729 0.00086 -0.00053 0.04450 0.04397 -2.93332 D18 -0.90595 0.00095 -0.00048 0.04346 0.04298 -0.86297 D19 -2.74330 0.00068 -0.00018 0.01711 0.01693 -2.72637 D20 -0.67370 0.00071 -0.00021 0.01704 0.01683 -0.65687 D21 1.44289 0.00058 -0.00019 0.01484 0.01465 1.45754 D22 1.03283 -0.00056 -0.00004 0.01954 0.01949 1.05233 D23 3.10244 -0.00053 -0.00007 0.01946 0.01940 3.12183 D24 -1.06416 -0.00066 -0.00005 0.01726 0.01722 -1.04694 D25 -3.12980 -0.00005 0.00003 -0.00118 -0.00116 -3.13096 D26 0.00482 -0.00000 -0.00000 -0.00063 -0.00063 0.00419 D27 -3.13927 -0.00001 0.00002 -0.00194 -0.00192 -3.14119 D28 -1.01818 -0.00001 0.00002 -0.00177 -0.00176 -1.01993 D29 1.02289 0.00001 0.00002 -0.00159 -0.00158 1.02132 D30 -3.13917 0.00000 -0.00002 -0.00196 -0.00198 -3.14115 D31 -1.05046 0.00001 -0.00002 -0.00178 -0.00180 -1.05226 D32 1.05505 0.00000 -0.00002 -0.00189 -0.00190 1.05314 D33 1.05671 -0.00002 -0.00002 -0.00215 -0.00216 1.05455 D34 -3.13777 -0.00001 -0.00002 -0.00196 -0.00198 -3.13975 D35 -1.03226 -0.00002 -0.00001 -0.00207 -0.00208 -1.03434 D36 -1.05162 -0.00001 -0.00002 -0.00244 -0.00246 -1.05408 D37 1.03708 0.00000 -0.00002 -0.00225 -0.00228 1.03481 D38 -3.14059 -0.00000 -0.00002 -0.00236 -0.00238 3.14021 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.079634 0.001800 NO RMS Displacement 0.017539 0.001200 NO Predicted change in Energy=-2.385223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231857 -0.113259 0.122376 2 6 0 0.978665 -0.163622 0.718850 3 7 0 1.261280 -0.384922 2.040254 4 6 0 0.364318 0.156704 3.054834 5 1 0 0.454707 1.248144 3.128733 6 1 0 -0.669725 -0.092979 2.824972 7 1 0 0.607632 -0.283242 4.022566 8 6 0 -0.299484 0.017993 -1.329054 9 8 0 0.641075 0.099412 -2.094720 10 8 0 -1.592554 0.031921 -1.754504 11 6 0 -1.786043 0.144439 -3.179100 12 6 0 -3.276969 0.142630 -3.442237 13 1 0 -3.462671 0.226334 -4.515631 14 1 0 -3.736558 -0.781404 -3.086220 15 1 0 -3.763763 0.983144 -2.943887 16 1 0 -1.311531 1.063654 -3.528099 17 1 0 -1.284739 -0.691843 -3.670244 18 1 0 -1.166145 -0.153969 0.663959 19 6 0 2.667927 -0.326713 2.428587 20 1 0 2.816846 -0.907889 3.340232 21 1 0 3.284717 -0.761516 1.643646 22 1 0 3.006655 0.701515 2.616011 23 1 0 1.842963 -0.154531 0.061983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350437 0.000000 3 N 2.445714 1.369290 0.000000 4 C 3.004599 2.436566 1.458517 0.000000 5 H 3.370900 2.841681 2.121851 1.097666 0.000000 6 H 2.737912 2.675430 2.104707 1.088312 1.776296 7 H 3.993134 3.326637 2.089774 1.090532 1.779738 8 C 1.458921 2.420859 3.735045 4.436028 4.685503 9 O 2.392228 2.845932 4.209186 5.157304 5.351521 10 O 2.322768 3.573077 4.766373 5.193712 5.432907 11 C 3.658093 4.788791 6.066964 6.594401 6.784384 12 C 4.695173 5.959769 7.136646 7.447892 7.637094 13 H 5.662561 6.875850 8.103640 8.483079 8.650216 14 H 4.798379 6.090447 7.170518 7.443775 7.766042 15 H 4.804001 6.100929 7.208629 7.328623 7.398812 16 H 3.984569 4.978732 6.302721 6.853177 6.889633 17 H 3.978352 4.966503 6.259888 6.976109 7.281161 18 H 1.080677 2.145533 2.799985 2.855716 3.266219 19 C 3.711188 2.409026 1.460426 2.435671 2.805124 20 H 4.503401 3.287018 2.093615 2.688811 3.205138 21 H 3.885974 2.555505 2.096049 3.370952 3.775338 22 H 4.167737 2.908682 2.134988 2.733374 2.659723 23 H 2.076109 1.085619 2.074847 3.352673 3.646876 6 7 8 9 10 6 H 0.000000 7 H 1.761270 0.000000 8 C 4.171969 5.436307 0.000000 9 O 5.094956 6.129334 1.215534 0.000000 10 O 4.673201 6.189885 1.361335 2.260398 0.000000 11 C 6.111579 7.601090 2.376660 2.658722 1.442072 12 C 6.791991 8.425839 3.653285 4.143517 2.387038 13 H 7.860468 9.472478 4.494823 4.766303 3.340503 14 H 6.694893 8.345957 3.942100 4.574121 2.651739 15 H 6.634067 8.321316 3.942136 4.572162 2.652095 16 H 6.489316 7.906317 2.636939 2.607107 2.071011 17 H 6.551695 7.932676 2.637378 2.610961 2.070904 18 H 2.218136 3.800425 2.180086 3.307651 2.462792 19 C 3.369224 2.605278 4.800439 4.974939 5.981518 20 H 3.617423 2.395076 5.689552 5.940315 6.803116 21 H 4.180919 3.613141 4.721343 4.658908 5.997061 22 H 3.767048 2.950162 5.192427 5.305609 6.379850 23 H 3.735170 4.150762 2.560240 2.482014 3.890652 11 12 13 14 15 11 C 0.000000 12 C 1.513970 0.000000 13 H 2.145718 1.092551 0.000000 14 H 2.161093 1.091701 1.770245 0.000000 15 H 2.161048 1.091689 1.770253 1.770488 0.000000 16 H 1.091750 2.172234 2.510722 3.079002 2.522147 17 H 1.091739 2.171937 2.510202 2.522007 3.078755 18 H 3.904155 4.626489 5.678629 4.589613 4.588813 19 C 7.176766 8.368311 9.279669 8.463880 8.482089 20 H 8.049575 9.178238 10.120938 9.179455 9.293577 21 H 7.056361 8.351012 9.189113 8.465834 8.588968 22 H 7.540795 8.746351 9.640451 8.954631 8.765292 23 H 4.874801 6.211406 7.017790 6.437019 6.462580 16 17 18 19 20 16 H 0.000000 17 H 1.761446 0.000000 18 H 4.367733 4.369060 0.000000 19 C 7.297350 7.276855 4.224199 0.000000 20 H 8.252542 8.125050 4.857473 1.091347 0.000000 21 H 7.155676 7.008724 4.597725 1.088860 1.765993 22 H 7.518508 7.737862 4.685575 1.098689 1.775022 23 H 4.931886 4.899056 3.068731 2.512175 3.501843 21 22 23 21 H 0.000000 22 H 1.778559 0.000000 23 H 2.224577 2.934289 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9635831 0.4777607 0.4329101 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.2959979935 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.56D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.002745 -0.000706 -0.001463 Rot= 1.000000 0.000368 -0.000075 0.000665 Ang= 0.09 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 Symmetry not 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) = -479.920844148 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311691 0.006870878 0.001253355 2 6 -0.001053474 -0.013653809 -0.002058821 3 7 0.004595553 0.011838078 0.000922374 4 6 -0.003259180 -0.005110544 -0.000021885 5 1 -0.000003061 0.000030623 -0.000028880 6 1 -0.000038230 0.000028836 -0.000051968 7 1 0.000021055 0.000091707 0.000005645 8 6 -0.000159552 0.000014122 0.000063857 9 8 0.000044295 0.000001500 -0.000046415 10 8 0.000104376 0.000020641 -0.000077630 11 6 0.000008062 -0.000046190 0.000118023 12 6 -0.000008155 0.000004307 -0.000004058 13 1 0.000003742 0.000004612 0.000000404 14 1 0.000005472 0.000005337 -0.000000593 15 1 -0.000013781 0.000005791 0.000001314 16 1 -0.000000377 0.000006144 0.000000493 17 1 0.000013198 -0.000003165 -0.000020466 18 1 0.000012854 -0.000005207 0.000044012 19 6 0.000038594 -0.000164518 -0.000027160 20 1 -0.000028130 0.000003486 -0.000021483 21 1 0.000008419 0.000026532 -0.000000585 22 1 -0.000015461 0.000021017 -0.000020819 23 1 0.000035472 0.000009823 -0.000028712 ------------------------------------------------------------------- Cartesian Forces: Max 0.013653809 RMS 0.002524154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006544836 RMS 0.000978778 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 28 out of 31 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 1 2 3 DE= -2.80D-05 DEPred=-2.39D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D+00 3.4909D-01 Trust test= 1.17D+00 RLast= 1.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00237 0.00241 0.00275 0.00763 Eigenvalues --- 0.01405 0.01896 0.02159 0.02446 0.02990 Eigenvalues --- 0.05345 0.05636 0.05686 0.05781 0.06677 Eigenvalues --- 0.06899 0.07234 0.07367 0.07857 0.10936 Eigenvalues --- 0.11967 0.12965 0.13609 0.13902 0.15518 Eigenvalues --- 0.15891 0.16012 0.16261 0.16331 0.17222 Eigenvalues --- 0.18392 0.19086 0.20148 0.20441 0.21476 Eigenvalues --- 0.22108 0.22780 0.24227 0.27465 0.28444 Eigenvalues --- 0.30398 0.32801 0.32929 0.33459 0.33718 Eigenvalues --- 0.34530 0.34554 0.34616 0.34645 0.34700 Eigenvalues --- 0.34830 0.34990 0.35287 0.35618 0.36223 Eigenvalues --- 0.36678 0.37540 0.39100 0.45810 0.49666 Eigenvalues --- 0.61293 0.894211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.62676886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24719 -0.24719 Iteration 1 RMS(Cart)= 0.00419357 RMS(Int)= 0.00001934 Iteration 2 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55196 -0.00006 -0.00007 0.00002 -0.00005 2.55191 R2 2.75696 -0.00003 0.00019 -0.00026 -0.00008 2.75689 R3 2.04218 0.00001 0.00007 -0.00006 0.00000 2.04219 R4 2.58758 -0.00009 -0.00012 0.00004 -0.00008 2.58750 R5 2.05152 0.00005 0.00002 0.00008 0.00010 2.05162 R6 2.75620 0.00011 0.00002 0.00026 0.00028 2.75648 R7 2.75981 -0.00002 0.00001 -0.00018 -0.00017 2.75964 R8 2.07429 0.00003 -0.00007 0.00014 0.00007 2.07436 R9 2.05661 0.00004 0.00003 0.00017 0.00019 2.05681 R10 2.06081 -0.00003 -0.00005 -0.00016 -0.00021 2.06060 R11 2.29703 0.00006 -0.00012 0.00016 0.00003 2.29706 R12 2.57255 -0.00011 -0.00007 -0.00016 -0.00023 2.57232 R13 2.72512 -0.00010 0.00017 -0.00038 -0.00020 2.72492 R14 2.86099 0.00001 -0.00004 0.00008 0.00004 2.86103 R15 2.06311 0.00000 -0.00002 0.00003 0.00001 2.06312 R16 2.06309 0.00002 -0.00003 0.00008 0.00004 2.06313 R17 2.06462 -0.00000 0.00001 -0.00001 0.00000 2.06462 R18 2.06302 -0.00001 -0.00001 -0.00001 -0.00002 2.06300 R19 2.06299 0.00001 -0.00002 0.00005 0.00003 2.06302 R20 2.06235 -0.00002 0.00006 -0.00012 -0.00006 2.06229 R21 2.05765 -0.00001 0.00008 -0.00010 -0.00002 2.05763 R22 2.07622 0.00001 -0.00013 0.00018 0.00005 2.07627 A1 2.07639 0.00002 0.00028 -0.00007 0.00021 2.07660 A2 2.15581 -0.00006 -0.00091 0.00021 -0.00070 2.15510 A3 2.05092 0.00004 0.00064 -0.00014 0.00050 2.05142 A4 2.23608 -0.00008 -0.00177 0.00041 -0.00136 2.23471 A5 2.03319 0.00049 0.00064 0.00000 0.00065 2.03383 A6 2.00527 -0.00001 0.00104 -0.00030 0.00074 2.00601 A7 2.07642 -0.00056 -0.00102 0.00030 -0.00072 2.07569 A8 2.03640 -0.00045 0.00057 -0.00038 0.00020 2.03659 A9 1.97422 0.00218 0.00027 0.00095 0.00122 1.97544 A10 1.94490 -0.00006 0.00058 -0.00083 -0.00025 1.94465 A11 1.93071 -0.00002 -0.00026 0.00024 -0.00002 1.93070 A12 1.90738 0.00008 -0.00035 0.00056 0.00021 1.90759 A13 1.89714 -0.00001 -0.00019 -0.00015 -0.00034 1.89680 A14 1.89972 -0.00003 0.00011 -0.00024 -0.00013 1.89959 A15 1.88269 0.00004 0.00010 0.00045 0.00055 1.88324 A16 2.21033 -0.00000 -0.00021 0.00010 -0.00012 2.21022 A17 1.93464 0.00002 0.00001 0.00015 0.00016 1.93480 A18 2.13819 -0.00002 0.00021 -0.00025 -0.00004 2.13815 A19 2.02304 0.00000 -0.00003 0.00004 0.00001 2.02305 A20 1.87941 0.00001 0.00000 0.00008 0.00008 1.87949 A21 1.89988 -0.00001 0.00002 -0.00012 -0.00009 1.89979 A22 1.89974 0.00001 -0.00008 0.00021 0.00013 1.89987 A23 1.95354 -0.00001 0.00002 -0.00014 -0.00012 1.95342 A24 1.95313 0.00000 -0.00003 0.00009 0.00006 1.95319 A25 1.87713 -0.00000 0.00006 -0.00012 -0.00006 1.87707 A26 1.91564 -0.00001 0.00003 -0.00007 -0.00004 1.91560 A27 1.93789 -0.00001 0.00003 -0.00004 -0.00001 1.93789 A28 1.93784 0.00002 -0.00007 0.00013 0.00007 1.93791 A29 1.88987 0.00001 0.00001 0.00002 0.00002 1.88989 A30 1.88990 -0.00000 0.00001 -0.00003 -0.00003 1.88987 A31 1.89134 -0.00000 0.00000 -0.00001 -0.00001 1.89133 A32 1.90956 -0.00003 0.00044 -0.00044 -0.00001 1.90956 A33 1.91558 0.00003 -0.00032 0.00028 -0.00004 1.91554 A34 1.96017 -0.00004 -0.00009 0.00005 -0.00005 1.96013 A35 1.88834 0.00002 -0.00008 0.00018 0.00010 1.88845 A36 1.89000 0.00003 0.00026 0.00005 0.00031 1.89030 A37 1.89869 -0.00001 -0.00020 -0.00011 -0.00031 1.89838 D1 -3.04671 -0.00176 0.00049 -0.00097 -0.00048 -3.04719 D2 -0.05437 0.00174 -0.00015 -0.00005 -0.00021 -0.05457 D3 0.10722 -0.00175 0.00016 -0.00053 -0.00037 0.10685 D4 3.09957 0.00174 -0.00049 0.00039 -0.00010 3.09947 D5 -0.00943 0.00001 0.00041 -0.00064 -0.00022 -0.00965 D6 3.12539 -0.00000 0.00055 -0.00083 -0.00028 3.12511 D7 3.12057 -0.00000 0.00072 -0.00105 -0.00033 3.12023 D8 -0.02780 -0.00001 0.00086 -0.00125 -0.00039 -0.02819 D9 -0.62832 0.00654 -0.00000 0.00000 0.00000 -0.62832 D10 -3.09431 0.00397 0.00014 -0.00165 -0.00151 -3.09582 D11 2.66051 0.00306 0.00066 -0.00092 -0.00026 2.66025 D12 0.19452 0.00048 0.00080 -0.00258 -0.00178 0.19275 D13 -1.25136 -0.00076 0.01090 0.00038 0.01129 -1.24007 D14 0.86128 -0.00082 0.01087 -0.00020 0.01067 0.87195 D15 2.93162 -0.00073 0.01063 0.00084 0.01147 2.94309 D16 1.23723 0.00082 0.01090 0.00151 0.01241 1.24964 D17 -2.93332 0.00075 0.01087 0.00093 0.01180 -2.92152 D18 -0.86297 0.00084 0.01062 0.00197 0.01259 -0.85038 D19 -2.72637 0.00073 0.00418 -0.00125 0.00293 -2.72344 D20 -0.65687 0.00075 0.00416 -0.00113 0.00303 -0.65383 D21 1.45754 0.00073 0.00362 -0.00104 0.00258 1.46012 D22 1.05233 -0.00074 0.00482 -0.00260 0.00222 1.05454 D23 3.12183 -0.00072 0.00479 -0.00248 0.00232 3.12415 D24 -1.04694 -0.00073 0.00426 -0.00239 0.00187 -1.04508 D25 -3.13096 0.00000 -0.00029 0.00030 0.00002 -3.13094 D26 0.00419 -0.00000 -0.00016 0.00012 -0.00003 0.00415 D27 -3.14119 0.00001 -0.00047 0.00063 0.00015 -3.14103 D28 -1.01993 -0.00000 -0.00043 0.00044 0.00000 -1.01993 D29 1.02132 -0.00001 -0.00039 0.00035 -0.00004 1.02127 D30 -3.14115 -0.00001 -0.00049 -0.00011 -0.00060 3.14144 D31 -1.05226 -0.00001 -0.00044 -0.00016 -0.00060 -1.05286 D32 1.05314 -0.00001 -0.00047 -0.00011 -0.00058 1.05257 D33 1.05455 0.00000 -0.00053 0.00007 -0.00046 1.05409 D34 -3.13975 -0.00000 -0.00049 0.00002 -0.00047 -3.14021 D35 -1.03434 0.00000 -0.00051 0.00007 -0.00044 -1.03479 D36 -1.05408 0.00001 -0.00061 0.00026 -0.00035 -1.05443 D37 1.03481 0.00001 -0.00056 0.00021 -0.00035 1.03446 D38 3.14021 0.00001 -0.00059 0.00026 -0.00033 3.13989 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.019731 0.001800 NO RMS Displacement 0.004194 0.001200 NO Predicted change in Energy=-1.293180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230470 -0.113105 0.122186 2 6 0 0.980234 -0.163386 0.718240 3 7 0 1.261468 -0.384658 2.039900 4 6 0 0.362918 0.157708 3.052894 5 1 0 0.445384 1.250355 3.118292 6 1 0 -0.669931 -0.101017 2.827218 7 1 0 0.611973 -0.272890 4.023242 8 6 0 -0.298893 0.018565 -1.329129 9 8 0 0.641341 0.100647 -2.095149 10 8 0 -1.592003 0.031982 -1.754085 11 6 0 -1.786050 0.144824 -3.178470 12 6 0 -3.277074 0.142588 -3.441169 13 1 0 -3.463087 0.227146 -4.514443 14 1 0 -3.736139 -0.781953 -3.085823 15 1 0 -3.764157 0.982454 -2.941979 16 1 0 -1.312086 1.064402 -3.527273 17 1 0 -1.284507 -0.691006 -3.670192 18 1 0 -1.164192 -0.154138 0.664723 19 6 0 2.667759 -0.328745 2.429518 20 1 0 2.815358 -0.912294 3.339822 21 1 0 3.284761 -0.762108 1.643959 22 1 0 3.007359 0.698770 2.619411 23 1 0 1.844780 -0.154142 0.061612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350412 0.000000 3 N 2.444841 1.369248 0.000000 4 C 3.002416 2.436143 1.458668 0.000000 5 H 3.360424 2.836366 2.121837 1.097705 0.000000 6 H 2.740523 2.678567 2.104905 1.088414 1.776192 7 H 3.994181 3.327258 2.089972 1.090421 1.779596 8 C 1.458881 2.420949 3.734658 4.433902 4.674484 9 O 2.392137 2.846001 4.209360 5.155883 5.342302 10 O 2.322760 3.573088 4.765522 5.190816 5.419910 11 C 3.657962 4.788702 6.066226 6.591519 6.771314 12 C 4.695176 5.959780 7.135718 7.444638 7.623015 13 H 5.662500 6.875797 8.102786 8.479842 8.636071 14 H 4.798791 6.090788 7.169865 7.441040 7.752835 15 H 4.803780 6.100770 7.207290 7.324716 7.383690 16 H 3.984341 4.978612 6.302093 6.850280 6.876541 17 H 3.978328 4.966464 6.259472 6.973823 7.269450 18 H 1.080679 2.145114 2.797871 2.851785 3.253203 19 C 3.710797 2.409057 1.460336 2.436704 2.811924 20 H 4.502105 3.286523 2.093507 2.691039 3.216038 21 H 3.885080 2.554656 2.095937 3.371695 3.779646 22 H 4.168790 2.909811 2.134897 2.733812 2.667742 23 H 2.076539 1.085673 2.075335 3.352750 3.643379 6 7 8 9 10 6 H 0.000000 7 H 1.761617 0.000000 8 C 4.174588 5.437141 0.000000 9 O 5.098019 6.129853 1.215551 0.000000 10 O 4.675065 6.190958 1.361212 2.260279 0.000000 11 C 6.113464 7.601951 2.376476 2.658526 1.441964 12 C 6.793321 8.427025 3.653171 4.143369 2.387039 13 H 7.861895 9.473554 4.494647 4.766058 3.340453 14 H 6.695473 8.348894 3.942266 4.574139 2.652044 15 H 6.635644 8.321100 3.941880 4.571992 2.651932 16 H 6.492312 7.905735 2.636697 2.606852 2.070856 17 H 6.553023 7.934758 2.637328 2.610817 2.070925 18 H 2.218896 3.801120 2.180370 3.307833 2.463390 19 C 3.369006 2.601793 4.800946 4.976280 5.981490 20 H 3.614993 2.393910 5.688951 5.940649 6.801792 21 H 4.180518 3.611664 4.721364 4.659715 5.996674 22 H 3.768993 2.941554 5.194704 5.308754 6.381708 23 H 3.738338 4.150714 2.561118 2.482902 3.891384 11 12 13 14 15 11 C 0.000000 12 C 1.513991 0.000000 13 H 2.145706 1.092551 0.000000 14 H 2.161099 1.091690 1.770252 0.000000 15 H 2.161125 1.091703 1.770247 1.770482 0.000000 16 H 1.091755 2.172173 2.510440 3.078951 2.522288 17 H 1.091763 2.172016 2.510373 2.521955 3.078867 18 H 3.904640 4.627166 5.679265 4.590823 4.589113 19 C 7.177061 8.368283 9.279810 8.463704 8.481849 20 H 8.048514 9.176729 10.119618 9.177583 9.291992 21 H 7.056307 8.350729 9.189014 8.465475 8.588455 22 H 7.543146 8.748375 9.642664 8.956395 8.767153 23 H 4.875493 6.212158 7.018483 6.437946 6.463248 16 17 18 19 20 16 H 0.000000 17 H 1.761432 0.000000 18 H 4.368014 4.369690 0.000000 19 C 7.298177 7.277232 4.222421 0.000000 20 H 8.252280 8.123925 4.854665 1.091315 0.000000 21 H 7.156031 7.008813 4.595837 1.088852 1.766026 22 H 7.521504 7.740200 4.685093 1.098715 1.775213 23 H 4.932621 4.899696 3.068820 2.512919 3.501925 21 22 23 21 H 0.000000 22 H 1.778376 0.000000 23 H 2.224183 2.936219 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9620721 0.4779020 0.4330207 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3219356823 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.56D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000396 0.000252 -0.000074 Rot= 1.000000 -0.000030 -0.000003 0.000003 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) = -479.920845555 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312034 0.006918541 0.001196029 2 6 -0.001128501 -0.013710577 -0.002006415 3 7 0.004611202 0.011760055 0.000906755 4 6 -0.003172983 -0.004965893 -0.000123128 5 1 -0.000003869 0.000003641 -0.000004403 6 1 -0.000010607 0.000003571 -0.000009874 7 1 0.000004886 0.000008812 -0.000002804 8 6 -0.000099172 0.000008094 0.000076351 9 8 0.000056436 0.000001941 -0.000043811 10 8 0.000032590 0.000001505 -0.000046395 11 6 -0.000001848 -0.000007069 0.000059597 12 6 -0.000001495 -0.000000623 -0.000003009 13 1 0.000001907 -0.000000096 0.000000700 14 1 -0.000001780 -0.000000054 0.000001126 15 1 -0.000001350 0.000001821 -0.000000633 16 1 0.000002170 0.000003256 -0.000007487 17 1 0.000001245 0.000001832 -0.000007821 18 1 -0.000005670 -0.000000311 -0.000007211 19 6 0.000030403 -0.000040988 0.000004662 20 1 -0.000000949 0.000009302 -0.000000061 21 1 -0.000001811 0.000003599 0.000002645 22 1 -0.000001520 0.000000184 0.000003074 23 1 0.000002752 -0.000000545 0.000012111 ------------------------------------------------------------------- Cartesian Forces: Max 0.013710577 RMS 0.002519005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006544395 RMS 0.000977839 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 28 out of 31 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 1 2 3 4 DE= -1.41D-06 DEPred=-1.29D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 5.0454D+00 8.8904D-02 Trust test= 1.09D+00 RLast= 2.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00145 0.00236 0.00242 0.00275 0.00763 Eigenvalues --- 0.01308 0.01898 0.02160 0.02435 0.02984 Eigenvalues --- 0.05334 0.05638 0.05685 0.05782 0.06650 Eigenvalues --- 0.06902 0.07234 0.07359 0.07813 0.10937 Eigenvalues --- 0.12063 0.12963 0.13609 0.13902 0.15482 Eigenvalues --- 0.15892 0.16011 0.16266 0.16342 0.17158 Eigenvalues --- 0.18382 0.19075 0.20117 0.20415 0.21465 Eigenvalues --- 0.22116 0.22780 0.24655 0.27738 0.28425 Eigenvalues --- 0.30406 0.32807 0.32907 0.33469 0.33726 Eigenvalues --- 0.34530 0.34553 0.34611 0.34644 0.34699 Eigenvalues --- 0.34825 0.34992 0.35288 0.35691 0.36228 Eigenvalues --- 0.36577 0.37572 0.39191 0.45801 0.49063 Eigenvalues --- 0.61469 0.894371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93281721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18686 -0.21393 0.02707 Iteration 1 RMS(Cart)= 0.00045652 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55191 0.00002 -0.00000 0.00004 0.00004 2.55194 R2 2.75689 -0.00003 -0.00003 -0.00006 -0.00009 2.75679 R3 2.04219 0.00000 -0.00001 0.00002 0.00001 2.04220 R4 2.58750 -0.00005 -0.00000 -0.00017 -0.00017 2.58733 R5 2.05162 -0.00001 0.00002 -0.00002 -0.00000 2.05162 R6 2.75648 0.00002 0.00005 0.00000 0.00005 2.75653 R7 2.75964 0.00003 -0.00003 0.00003 0.00000 2.75964 R8 2.07436 0.00000 0.00002 -0.00001 0.00002 2.07438 R9 2.05681 0.00001 0.00003 -0.00000 0.00003 2.05684 R10 2.06060 -0.00000 -0.00003 0.00001 -0.00002 2.06057 R11 2.29706 0.00007 0.00002 0.00007 0.00009 2.29715 R12 2.57232 -0.00003 -0.00004 -0.00003 -0.00007 2.57225 R13 2.72492 -0.00004 -0.00006 -0.00008 -0.00013 2.72478 R14 2.86103 0.00000 0.00001 0.00000 0.00001 2.86104 R15 2.06312 0.00001 0.00000 0.00002 0.00002 2.06314 R16 2.06313 0.00000 0.00001 0.00000 0.00001 2.06314 R17 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R18 2.06300 0.00000 -0.00000 0.00001 0.00000 2.06300 R19 2.06302 0.00000 0.00001 -0.00000 0.00000 2.06302 R20 2.06229 -0.00001 -0.00002 0.00001 -0.00001 2.06228 R21 2.05763 -0.00000 -0.00001 -0.00000 -0.00001 2.05762 R22 2.07627 0.00000 0.00002 -0.00002 0.00001 2.07628 A1 2.07660 0.00000 0.00001 0.00003 0.00004 2.07664 A2 2.15510 0.00001 -0.00003 0.00002 -0.00002 2.15509 A3 2.05142 -0.00001 0.00002 -0.00005 -0.00002 2.05140 A4 2.23471 0.00015 -0.00006 0.00006 -0.00000 2.23471 A5 2.03383 0.00040 0.00005 -0.00003 0.00002 2.03385 A6 2.00601 -0.00013 0.00002 -0.00005 -0.00002 2.00599 A7 2.07569 -0.00047 -0.00002 0.00006 0.00004 2.07573 A8 2.03659 -0.00042 -0.00003 0.00026 0.00023 2.03682 A9 1.97544 0.00205 0.00020 0.00005 0.00025 1.97569 A10 1.94465 -0.00000 -0.00011 0.00006 -0.00005 1.94460 A11 1.93070 -0.00000 0.00003 -0.00008 -0.00006 1.93064 A12 1.90759 0.00000 0.00008 -0.00001 0.00007 1.90766 A13 1.89680 -0.00000 -0.00004 -0.00004 -0.00009 1.89671 A14 1.89959 -0.00000 -0.00004 0.00004 -0.00000 1.89958 A15 1.88324 0.00001 0.00009 0.00004 0.00013 1.88337 A16 2.21022 -0.00001 0.00000 -0.00004 -0.00003 2.21018 A17 1.93480 0.00001 0.00003 0.00003 0.00006 1.93486 A18 2.13815 -0.00000 -0.00003 0.00000 -0.00003 2.13812 A19 2.02305 0.00002 0.00001 0.00008 0.00009 2.02314 A20 1.87949 0.00000 0.00001 0.00002 0.00003 1.87952 A21 1.89979 0.00000 -0.00002 0.00008 0.00006 1.89984 A22 1.89987 0.00000 0.00003 0.00002 0.00005 1.89992 A23 1.95342 -0.00000 -0.00002 -0.00001 -0.00003 1.95338 A24 1.95319 -0.00000 0.00001 -0.00005 -0.00004 1.95315 A25 1.87707 -0.00000 -0.00002 -0.00005 -0.00006 1.87701 A26 1.91560 -0.00000 -0.00001 -0.00001 -0.00003 1.91557 A27 1.93789 0.00000 -0.00000 0.00002 0.00001 1.93790 A28 1.93791 0.00000 0.00002 -0.00001 0.00001 1.93792 A29 1.88989 0.00000 0.00000 0.00000 0.00000 1.88990 A30 1.88987 0.00000 -0.00001 0.00000 -0.00000 1.88987 A31 1.89133 -0.00000 -0.00000 0.00000 -0.00000 1.89133 A32 1.90956 0.00000 -0.00005 0.00006 0.00001 1.90957 A33 1.91554 0.00000 0.00003 -0.00002 0.00001 1.91555 A34 1.96013 -0.00000 0.00000 -0.00001 -0.00001 1.96012 A35 1.88845 0.00000 0.00003 0.00002 0.00005 1.88850 A36 1.89030 -0.00000 0.00003 -0.00007 -0.00004 1.89026 A37 1.89838 0.00000 -0.00004 0.00002 -0.00002 1.89836 D1 -3.04719 -0.00177 -0.00014 -0.00020 -0.00034 -3.04753 D2 -0.05457 0.00175 -0.00002 -0.00033 -0.00035 -0.05493 D3 0.10685 -0.00176 -0.00009 -0.00001 -0.00010 0.10675 D4 3.09947 0.00175 0.00004 -0.00015 -0.00011 3.09936 D5 -0.00965 0.00000 -0.00009 0.00019 0.00010 -0.00955 D6 3.12511 0.00000 -0.00011 0.00016 0.00005 3.12516 D7 3.12023 -0.00000 -0.00014 0.00002 -0.00013 3.12011 D8 -0.02819 -0.00000 -0.00017 -0.00001 -0.00018 -0.02837 D9 -0.62832 0.00654 0.00000 0.00000 0.00000 -0.62832 D10 -3.09582 0.00403 -0.00030 -0.00057 -0.00087 -3.09669 D11 2.66025 0.00304 -0.00012 0.00014 0.00001 2.66026 D12 0.19275 0.00053 -0.00042 -0.00044 -0.00086 0.19189 D13 -1.24007 -0.00078 0.00092 -0.00034 0.00058 -1.23949 D14 0.87195 -0.00079 0.00080 -0.00041 0.00040 0.87235 D15 2.94309 -0.00078 0.00098 -0.00041 0.00057 2.94366 D16 1.24964 0.00079 0.00113 0.00030 0.00142 1.25106 D17 -2.92152 0.00078 0.00101 0.00023 0.00124 -2.92028 D18 -0.85038 0.00079 0.00119 0.00022 0.00141 -0.84897 D19 -2.72344 0.00074 0.00009 0.00040 0.00049 -2.72295 D20 -0.65383 0.00074 0.00011 0.00045 0.00056 -0.65327 D21 1.46012 0.00074 0.00009 0.00045 0.00054 1.46066 D22 1.05454 -0.00075 -0.00011 -0.00015 -0.00026 1.05429 D23 3.12415 -0.00074 -0.00009 -0.00009 -0.00018 3.12396 D24 -1.04508 -0.00074 -0.00012 -0.00009 -0.00021 -1.04529 D25 -3.13094 0.00000 0.00003 -0.00000 0.00003 -3.13091 D26 0.00415 -0.00000 0.00001 -0.00003 -0.00002 0.00413 D27 -3.14103 0.00000 0.00008 0.00000 0.00008 -3.14095 D28 -1.01993 -0.00000 0.00005 0.00005 0.00010 -1.01983 D29 1.02127 0.00000 0.00003 0.00005 0.00008 1.02136 D30 3.14144 0.00000 -0.00006 0.00024 0.00018 -3.14156 D31 -1.05286 0.00000 -0.00006 0.00024 0.00018 -1.05268 D32 1.05257 0.00000 -0.00006 0.00025 0.00020 1.05276 D33 1.05409 -0.00000 -0.00003 0.00014 0.00011 1.05420 D34 -3.14021 -0.00000 -0.00003 0.00014 0.00011 -3.14011 D35 -1.03479 -0.00000 -0.00003 0.00015 0.00012 -1.03466 D36 -1.05443 0.00000 0.00000 0.00024 0.00024 -1.05418 D37 1.03446 0.00000 -0.00000 0.00024 0.00024 1.03470 D38 3.13989 0.00000 0.00000 0.00025 0.00026 3.14014 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001741 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.522090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3504 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4589 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3692 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4603 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0884 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2156 -DE/DX = 0.0001 ! ! R12 R(8,10) 1.3612 -DE/DX = 0.0 ! ! R13 R(10,11) 1.442 -DE/DX = 0.0 ! ! R14 R(11,12) 1.514 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0913 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0889 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.9802 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.4784 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5378 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0397 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 116.5299 -DE/DX = 0.0004 ! ! A6 A(3,2,23) 114.9362 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 118.9285 -DE/DX = -0.0005 ! ! A8 A(2,3,19) 116.688 -DE/DX = -0.0004 ! ! A9 A(4,3,19) 113.1843 -DE/DX = 0.002 ! ! A10 A(3,4,5) 111.4202 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.6207 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.2971 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.6784 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.8382 -DE/DX = 0.0 ! ! A15 A(6,4,7) 107.9018 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6361 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.8556 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.507 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9122 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6868 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8497 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8548 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.9225 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.9093 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5484 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7558 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0327 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.034 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2829 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2815 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3652 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.4095 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.7526 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.3069 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.2 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.3065 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.7689 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.5913 -DE/DX = -0.0018 ! ! D2 D(8,1,2,23) -3.1269 -DE/DX = 0.0017 ! ! D3 D(18,1,2,3) 6.122 -DE/DX = -0.0018 ! ! D4 D(18,1,2,23) 177.5865 -DE/DX = 0.0018 ! ! D5 D(2,1,8,9) -0.5529 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.0557 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 178.7761 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -1.6154 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0 -DE/DX = 0.0065 ! ! D10 D(1,2,3,19) -177.3775 -DE/DX = 0.004 ! ! D11 D(23,2,3,4) 152.4211 -DE/DX = 0.003 ! ! D12 D(23,2,3,19) 11.0436 -DE/DX = 0.0005 ! ! D13 D(2,3,4,5) -71.0509 -DE/DX = -0.0008 ! ! D14 D(2,3,4,6) 49.959 -DE/DX = -0.0008 ! ! D15 D(2,3,4,7) 168.6268 -DE/DX = -0.0008 ! ! D16 D(19,3,4,5) 71.5991 -DE/DX = 0.0008 ! ! D17 D(19,3,4,6) -167.391 -DE/DX = 0.0008 ! ! D18 D(19,3,4,7) -48.7232 -DE/DX = 0.0008 ! ! D19 D(2,3,19,20) -156.0415 -DE/DX = 0.0007 ! ! D20 D(2,3,19,21) -37.4619 -DE/DX = 0.0007 ! ! D21 D(2,3,19,22) 83.6589 -DE/DX = 0.0007 ! ! D22 D(4,3,19,20) 60.4209 -DE/DX = -0.0007 ! ! D23 D(4,3,19,21) 179.0006 -DE/DX = -0.0007 ! ! D24 D(4,3,19,22) -59.8786 -DE/DX = -0.0007 ! ! D25 D(1,8,10,11) -179.3895 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.238 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) -179.968 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.4376 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.5147 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -180.009 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3247 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3076 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3947 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9211 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.2888 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.4142 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.2701 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04106659 RMS(Int)= 0.01564685 Iteration 2 RMS(Cart)= 0.00217786 RMS(Int)= 0.01562196 Iteration 3 RMS(Cart)= 0.00002642 RMS(Int)= 0.01562195 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01562195 Iteration 1 RMS(Cart)= 0.02306043 RMS(Int)= 0.00846068 Iteration 2 RMS(Cart)= 0.01246903 RMS(Int)= 0.00945201 Iteration 3 RMS(Cart)= 0.00676451 RMS(Int)= 0.01067061 Iteration 4 RMS(Cart)= 0.00367591 RMS(Int)= 0.01147122 Iteration 5 RMS(Cart)= 0.00199926 RMS(Int)= 0.01193873 Iteration 6 RMS(Cart)= 0.00108785 RMS(Int)= 0.01220141 Iteration 7 RMS(Cart)= 0.00059208 RMS(Int)= 0.01234666 Iteration 8 RMS(Cart)= 0.00032229 RMS(Int)= 0.01242637 Iteration 9 RMS(Cart)= 0.00017545 RMS(Int)= 0.01246996 Iteration 10 RMS(Cart)= 0.00009551 RMS(Int)= 0.01249374 Iteration 11 RMS(Cart)= 0.00005200 RMS(Int)= 0.01250670 Iteration 12 RMS(Cart)= 0.00002831 RMS(Int)= 0.01251376 Iteration 13 RMS(Cart)= 0.00001541 RMS(Int)= 0.01251761 Iteration 14 RMS(Cart)= 0.00000839 RMS(Int)= 0.01251970 Iteration 15 RMS(Cart)= 0.00000457 RMS(Int)= 0.01252084 Iteration 16 RMS(Cart)= 0.00000249 RMS(Int)= 0.01252146 Iteration 17 RMS(Cart)= 0.00000135 RMS(Int)= 0.01252180 Iteration 18 RMS(Cart)= 0.00000074 RMS(Int)= 0.01252199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209251 -0.132323 0.131896 2 6 0 1.002394 -0.239746 0.718695 3 7 0 1.288200 -0.380020 2.050539 4 6 0 0.303816 0.094909 3.017197 5 1 0 0.273989 1.192140 3.053557 6 1 0 -0.689708 -0.272704 2.764880 7 1 0 0.560122 -0.283273 4.007422 8 6 0 -0.284382 -0.036747 -1.321902 9 8 0 0.651448 -0.033247 -2.098075 10 8 0 -1.578723 0.043673 -1.735933 11 6 0 -1.780158 0.128812 -3.161172 12 6 0 -3.271425 0.210261 -3.410788 13 1 0 -3.462918 0.276184 -4.484419 14 1 0 -3.782263 -0.674501 -3.025449 15 1 0 -3.701531 1.091993 -2.931363 16 1 0 -1.254734 1.007969 -3.539882 17 1 0 -1.335301 -0.749448 -3.633609 18 1 0 -1.138319 -0.101294 0.683453 19 6 0 2.694827 -0.242631 2.418970 20 1 0 2.882627 -0.790135 3.344286 21 1 0 3.322996 -0.668706 1.638289 22 1 0 2.985086 0.805924 2.573350 23 1 0 1.867953 -0.247090 0.063363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350540 0.000000 3 N 2.446406 1.369368 0.000000 4 C 2.939359 2.425513 1.459108 0.000000 5 H 3.244044 2.834158 2.122818 1.098239 0.000000 6 H 2.680139 2.655403 2.105687 1.088987 1.777024 7 H 3.954038 3.318617 2.090179 1.090532 1.780049 8 C 1.458873 2.420958 3.736872 4.380764 4.578928 9 O 2.392361 2.846050 4.211496 5.128672 5.308800 10 O 2.322760 3.573191 4.768242 5.112614 5.262198 11 C 3.657901 4.788716 6.069239 6.520455 6.631217 12 C 4.695198 5.959922 7.138957 7.356266 7.437863 13 H 5.662472 6.875870 8.106134 8.396152 8.463127 14 H 4.798875 6.091024 7.180667 7.334958 7.542669 15 H 4.804011 6.101095 7.203026 7.240327 7.185683 16 H 3.984376 4.978644 6.296494 6.801326 6.770845 17 H 3.978425 4.966606 6.271266 6.901656 7.146871 18 H 1.080899 2.145475 2.799036 2.750383 3.047126 19 C 3.698181 2.399014 1.460553 2.487718 2.884739 20 H 4.506870 3.275963 2.093842 2.746008 3.289214 21 H 3.877331 2.532756 2.096111 3.405869 3.842157 22 H 4.128534 2.909336 2.135232 2.809226 2.780253 23 H 2.081501 1.085683 2.074284 3.359855 3.681489 6 7 8 9 10 6 H 0.000000 7 H 1.762412 0.000000 8 C 4.113606 5.401450 0.000000 9 O 5.050185 6.111296 1.215826 0.000000 10 O 4.598669 6.137400 1.361326 2.260692 0.000000 11 C 6.038906 7.552183 2.376483 2.658787 1.441919 12 C 6.710991 8.363861 3.653339 4.143844 2.387076 13 H 7.781022 9.413246 4.494722 4.766382 3.340423 14 H 6.576720 8.274699 3.942585 4.574825 2.652209 15 H 6.586399 8.258315 3.942248 4.572631 2.652233 16 H 6.458281 7.869104 2.636750 2.607004 2.071007 17 H 6.448623 7.886400 2.637492 2.611127 2.071103 18 H 2.136111 3.737190 2.180556 3.308291 2.463412 19 C 3.402298 2.661164 4.786669 4.962150 5.967279 20 H 3.655821 2.467932 5.689539 5.930458 6.812306 21 H 4.186623 3.659893 4.709063 4.636959 5.993305 22 H 3.834610 3.020490 5.154852 5.288883 6.322918 23 H 3.720280 4.155398 2.568219 2.489463 3.898921 11 12 13 14 15 11 C 0.000000 12 C 1.514205 0.000000 13 H 2.145782 1.092565 0.000000 14 H 2.161517 1.091900 1.770417 0.000000 15 H 2.161528 1.091921 1.770441 1.770839 0.000000 16 H 1.091975 2.172567 2.510725 3.079570 2.522731 17 H 1.091986 2.172386 2.510488 2.522518 3.079463 18 H 3.904619 4.627096 5.679186 4.590748 4.589214 19 C 7.162503 8.353882 9.265191 8.472361 8.445156 20 H 8.056489 9.192615 10.133686 9.219960 9.288558 21 H 7.050747 8.351775 9.188525 8.499129 8.563045 22 H 7.486706 8.678055 9.574418 8.907032 8.665710 23 H 4.883405 6.220297 7.026686 6.453556 6.463797 16 17 18 19 20 16 H 0.000000 17 H 1.761758 0.000000 18 H 4.368132 4.369889 0.000000 19 C 7.257475 7.289205 4.210106 0.000000 20 H 8.230595 8.153747 4.870579 1.091439 0.000000 21 H 7.111983 7.035564 4.597499 1.088852 1.766096 22 H 7.442344 7.720833 4.625713 1.098886 1.775456 23 H 4.930488 4.917398 3.073018 2.496523 3.476912 21 22 23 21 H 0.000000 22 H 1.778498 0.000000 23 H 2.185247 2.942254 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8943599 0.4829566 0.4354962 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7865418481 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.04D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.013740 -0.027353 0.005635 Rot= 0.999972 0.004304 -0.000584 0.006126 Ang= 0.86 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) = -479.922717335 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739586 0.003715047 -0.000167413 2 6 -0.000368333 -0.004027254 0.002054709 3 7 0.000140828 0.007180323 -0.009595618 4 6 0.003851074 -0.003694278 0.002387429 5 1 -0.000319188 -0.000320819 -0.000149686 6 1 0.001111029 -0.000476931 -0.000136071 7 1 0.000150052 0.000214234 0.000219285 8 6 0.000131615 -0.001420970 0.000420901 9 8 -0.000164047 0.000294591 -0.000016240 10 8 -0.000002812 0.000189252 -0.000258630 11 6 0.000033606 0.000140018 0.000062614 12 6 0.000004169 0.000008138 0.000050409 13 1 -0.000018012 -0.000000161 0.000005460 14 1 0.000071712 0.000106247 -0.000035593 15 1 0.000060917 -0.000111269 -0.000054160 16 1 -0.000095581 -0.000110973 -0.000009267 17 1 -0.000052853 0.000103934 0.000066510 18 1 0.000347056 0.000018530 -0.000708056 19 6 -0.002875387 0.000636964 0.005879153 20 1 0.000418604 0.000154175 0.000309753 21 1 -0.000740389 0.000006886 0.000002273 22 1 -0.000115780 -0.000281305 -0.000147562 23 1 -0.000828694 -0.002324380 -0.000180200 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595618 RMS 0.001971102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008422986 RMS 0.001395528 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.00236 0.00242 0.00275 0.00763 Eigenvalues --- 0.01322 0.01897 0.02160 0.02421 0.02976 Eigenvalues --- 0.05334 0.05638 0.05684 0.05782 0.06649 Eigenvalues --- 0.06902 0.07231 0.07360 0.07808 0.10937 Eigenvalues --- 0.12103 0.12964 0.13609 0.13975 0.15471 Eigenvalues --- 0.15892 0.16011 0.16272 0.16351 0.17156 Eigenvalues --- 0.18372 0.19093 0.20158 0.20420 0.21439 Eigenvalues --- 0.22297 0.22779 0.24663 0.27748 0.28434 Eigenvalues --- 0.30414 0.32818 0.32938 0.33489 0.33736 Eigenvalues --- 0.34530 0.34553 0.34610 0.34644 0.34699 Eigenvalues --- 0.34826 0.34992 0.35288 0.35693 0.36234 Eigenvalues --- 0.36586 0.37598 0.39229 0.45791 0.49056 Eigenvalues --- 0.61487 0.894371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42364504D-03 EMin= 1.45376891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04484800 RMS(Int)= 0.00108747 Iteration 2 RMS(Cart)= 0.00150121 RMS(Int)= 0.00016426 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00016425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016425 Iteration 1 RMS(Cart)= 0.00007074 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00003841 RMS(Int)= 0.00002956 Iteration 3 RMS(Cart)= 0.00002086 RMS(Int)= 0.00003337 Iteration 4 RMS(Cart)= 0.00001133 RMS(Int)= 0.00003587 Iteration 5 RMS(Cart)= 0.00000615 RMS(Int)= 0.00003733 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00003814 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00003859 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55215 0.00089 0.00000 0.00332 0.00332 2.55547 R2 2.75687 -0.00028 0.00000 -0.00194 -0.00194 2.75493 R3 2.04260 -0.00066 0.00000 -0.00157 -0.00157 2.04104 R4 2.58773 -0.00121 0.00000 -0.01209 -0.01209 2.57564 R5 2.05164 -0.00054 0.00000 -0.00101 -0.00101 2.05063 R6 2.75731 -0.00309 0.00000 -0.00717 -0.00717 2.75014 R7 2.76005 -0.00162 0.00000 -0.00353 -0.00353 2.75651 R8 2.07537 -0.00032 0.00000 -0.00136 -0.00136 2.07401 R9 2.05789 -0.00082 0.00000 0.00107 0.00107 2.05896 R10 2.06081 0.00016 0.00000 -0.00075 -0.00075 2.06006 R11 2.29758 -0.00012 0.00000 0.00013 0.00013 2.29771 R12 2.57253 0.00007 0.00000 0.00096 0.00096 2.57350 R13 2.72483 -0.00008 0.00000 -0.00065 -0.00065 2.72418 R14 2.86143 -0.00011 0.00000 -0.00020 -0.00020 2.86124 R15 2.06353 -0.00013 0.00000 -0.00037 -0.00037 2.06317 R16 2.06356 -0.00013 0.00000 -0.00033 -0.00033 2.06322 R17 2.06465 -0.00000 0.00000 -0.00001 -0.00001 2.06464 R18 2.06339 -0.00013 0.00000 -0.00037 -0.00037 2.06303 R19 2.06343 -0.00014 0.00000 -0.00036 -0.00036 2.06308 R20 2.06252 0.00026 0.00000 0.00002 0.00002 2.06254 R21 2.05763 -0.00043 0.00000 0.00011 0.00011 2.05774 R22 2.07659 -0.00032 0.00000 -0.00117 -0.00117 2.07543 A1 2.07647 -0.00036 0.00000 -0.00275 -0.00275 2.07372 A2 2.15521 0.00062 0.00000 0.00297 0.00296 2.15817 A3 2.05145 -0.00026 0.00000 -0.00027 -0.00027 2.05118 A4 2.23697 0.00139 0.00000 0.00445 0.00366 2.24063 A5 2.04152 -0.00106 0.00000 -0.00353 -0.00434 2.03718 A6 2.00422 -0.00033 0.00000 -0.00304 -0.00383 2.00039 A7 2.06031 0.00417 0.00000 0.02242 0.02260 2.08291 A8 2.02274 0.00485 0.00000 0.02962 0.02977 2.05251 A9 2.03981 -0.00842 0.00000 -0.04402 -0.04432 1.99548 A10 1.94491 0.00044 0.00000 0.00357 0.00357 1.94848 A11 1.93064 -0.00122 0.00000 -0.00261 -0.00261 1.92803 A12 1.90723 0.00023 0.00000 -0.00145 -0.00146 1.90577 A13 1.89669 0.00037 0.00000 0.00017 0.00017 1.89686 A14 1.89947 -0.00007 0.00000 0.00128 0.00128 1.90075 A15 1.88362 0.00026 0.00000 -0.00103 -0.00103 1.88259 A16 2.21020 0.00007 0.00000 0.00075 0.00075 2.21095 A17 1.93469 0.00018 0.00000 0.00061 0.00061 1.93530 A18 2.13827 -0.00025 0.00000 -0.00133 -0.00134 2.13694 A19 2.02298 0.00002 0.00000 -0.00004 -0.00004 2.02294 A20 1.87937 0.00003 0.00000 0.00007 0.00007 1.87944 A21 1.89982 0.00004 0.00000 0.00026 0.00026 1.90008 A22 1.89994 -0.00003 0.00000 0.00032 0.00032 1.90026 A23 1.95347 -0.00005 0.00000 -0.00042 -0.00042 1.95304 A24 1.95320 0.00000 0.00000 -0.00007 -0.00007 1.95313 A25 1.87702 0.00001 0.00000 -0.00012 -0.00012 1.87690 A26 1.91543 0.00004 0.00000 0.00026 0.00026 1.91569 A27 1.93799 -0.00002 0.00000 -0.00020 -0.00020 1.93778 A28 1.93798 -0.00002 0.00000 0.00003 0.00003 1.93801 A29 1.88987 -0.00000 0.00000 0.00002 0.00002 1.88989 A30 1.88988 -0.00000 0.00000 0.00001 0.00001 1.88989 A31 1.89134 0.00001 0.00000 -0.00013 -0.00013 1.89122 A32 1.90963 0.00085 0.00000 0.00262 0.00262 1.91225 A33 1.91552 -0.00100 0.00000 -0.00120 -0.00120 1.91432 A34 1.96014 -0.00007 0.00000 -0.00143 -0.00143 1.95871 A35 1.88840 0.00014 0.00000 0.00192 0.00191 1.89031 A36 1.89031 -0.00022 0.00000 0.00034 0.00034 1.89065 A37 1.89835 0.00031 0.00000 -0.00213 -0.00214 1.89621 D1 -3.10450 0.00036 0.00000 0.05272 0.05279 -3.05171 D2 0.00205 0.00049 0.00000 -0.02591 -0.02598 -0.02394 D3 0.04979 0.00011 0.00000 0.05726 0.05734 0.10712 D4 -3.12685 0.00024 0.00000 -0.02137 -0.02144 3.13490 D5 -0.00955 -0.00032 0.00000 0.00719 0.00719 -0.00236 D6 3.12516 0.00020 0.00000 0.01167 0.01166 3.13682 D7 3.12011 -0.00008 0.00000 0.00295 0.00295 3.12305 D8 -0.02837 0.00045 0.00000 0.00742 0.00742 -0.02095 D9 -0.41888 0.00175 0.00000 0.00000 0.00000 -0.41888 D10 -2.96509 0.00365 0.00000 0.00179 0.00123 -2.96386 D11 2.75713 0.00163 0.00000 0.07723 0.07741 2.83453 D12 0.21091 0.00353 0.00000 0.07902 0.07863 0.28955 D13 -1.26459 -0.00082 0.00000 0.06142 0.06158 -1.20301 D14 0.84744 -0.00088 0.00000 0.06225 0.06241 0.90985 D15 2.91879 -0.00116 0.00000 0.05852 0.05867 2.97747 D16 1.27585 0.00180 0.00000 0.08477 0.08462 1.36047 D17 -2.89530 0.00174 0.00000 0.08561 0.08545 -2.80985 D18 -0.82395 0.00146 0.00000 0.08187 0.08171 -0.74224 D19 -2.69901 0.00118 0.00000 0.01802 0.01784 -2.68117 D20 -0.62944 0.00127 0.00000 0.02121 0.02104 -0.60840 D21 1.48448 0.00093 0.00000 0.01672 0.01655 1.50103 D22 1.03080 -0.00128 0.00000 -0.00307 -0.00290 1.02790 D23 3.10038 -0.00119 0.00000 0.00013 0.00030 3.10068 D24 -1.06889 -0.00153 0.00000 -0.00437 -0.00419 -1.07308 D25 -3.13091 -0.00037 0.00000 -0.00527 -0.00527 -3.13617 D26 0.00413 0.00013 0.00000 -0.00100 -0.00101 0.00313 D27 -3.14095 0.00000 0.00000 -0.00076 -0.00076 3.14148 D28 -1.01983 -0.00001 0.00000 -0.00108 -0.00108 -1.02091 D29 1.02137 0.00000 0.00000 -0.00090 -0.00090 1.02047 D30 -3.14156 0.00002 0.00000 0.00019 0.00019 -3.14137 D31 -1.05276 0.00003 0.00000 0.00026 0.00026 -1.05250 D32 1.05280 0.00001 0.00000 -0.00001 -0.00001 1.05279 D33 1.05427 -0.00002 0.00000 0.00008 0.00008 1.05435 D34 -3.14011 -0.00001 0.00000 0.00015 0.00015 -3.13996 D35 -1.03454 -0.00003 0.00000 -0.00013 -0.00013 -1.03467 D36 -1.05423 0.00000 0.00000 0.00059 0.00059 -1.05364 D37 1.03458 0.00001 0.00000 0.00066 0.00066 1.03524 D38 3.14014 -0.00000 0.00000 0.00038 0.00038 3.14053 Item Value Threshold Converged? Maximum Force 0.008949 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.163272 0.001800 NO RMS Displacement 0.044705 0.001200 NO Predicted change in Energy=-7.489044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214173 -0.097340 0.123213 2 6 0 1.000264 -0.204086 0.708411 3 7 0 1.291441 -0.366379 2.029985 4 6 0 0.328672 0.068419 3.030967 5 1 0 0.240409 1.162014 3.059487 6 1 0 -0.653469 -0.355718 2.824479 7 1 0 0.646522 -0.285975 4.011668 8 6 0 -0.290723 -0.042008 -1.331569 9 8 0 0.642635 -0.079645 -2.109919 10 8 0 -1.584012 0.058429 -1.746191 11 6 0 -1.785622 0.114057 -3.172512 12 6 0 -3.274956 0.222876 -3.422606 13 1 0 -3.466782 0.267281 -4.497276 14 1 0 -3.804623 -0.640601 -3.015565 15 1 0 -3.684512 1.125018 -2.964039 16 1 0 -1.241716 0.971936 -3.572756 17 1 0 -1.361263 -0.784619 -3.624561 18 1 0 -1.140811 -0.034549 0.674531 19 6 0 2.685397 -0.228067 2.436821 20 1 0 2.861001 -0.809951 3.343375 21 1 0 3.336137 -0.611867 1.652629 22 1 0 2.957492 0.816601 2.638885 23 1 0 1.857437 -0.265828 0.045848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352298 0.000000 3 N 2.444388 1.362968 0.000000 4 C 2.962632 2.433016 1.455314 0.000000 5 H 3.227123 2.823325 2.121444 1.097521 0.000000 6 H 2.748923 2.689901 2.100954 1.089555 1.777008 7 H 3.987037 3.323153 2.085534 1.090137 1.779958 8 C 1.457845 2.419594 3.729411 4.407671 4.584009 9 O 2.391927 2.843654 4.200235 5.152592 5.331628 10 O 2.322799 3.573859 4.765312 5.145843 5.257467 11 C 3.657314 4.787895 6.063424 6.554043 6.636327 12 C 4.695079 5.960294 7.136523 7.393146 7.433526 13 H 5.662273 6.875744 8.102305 8.433236 8.464543 14 H 4.799832 6.094709 7.176534 7.358491 7.517843 15 H 4.802972 6.099224 7.205876 7.291238 7.189523 16 H 3.982384 4.973720 6.292748 6.847746 6.798490 17 H 3.979193 4.968750 6.259845 6.919510 7.143615 18 H 1.080070 2.148044 2.804142 2.778988 3.004588 19 C 3.711789 2.414052 1.458684 2.448483 2.880625 20 H 4.509319 3.282141 2.094103 2.698486 3.291920 21 H 3.899815 2.552281 2.093668 3.377493 3.835288 22 H 4.150103 2.932452 2.132118 2.761195 2.771056 23 H 2.079890 1.085148 2.065735 3.370427 3.706147 6 7 8 9 10 6 H 0.000000 7 H 1.761891 0.000000 8 C 4.183627 5.430297 0.000000 9 O 5.109245 6.125065 1.215896 0.000000 10 O 4.682783 6.184403 1.361835 2.260381 0.000000 11 C 6.120978 7.595249 2.376584 2.657642 1.441573 12 C 6.799489 8.420532 3.653525 4.142727 2.386777 13 H 7.868352 9.467180 4.494965 4.765201 3.340196 14 H 6.642067 8.325891 3.942290 4.573071 2.651616 15 H 6.699757 8.331221 3.942678 4.572192 2.651955 16 H 6.559978 7.916519 2.637307 2.607009 2.070749 17 H 6.501926 7.911501 2.637298 2.608973 2.070898 18 H 2.227763 3.793977 2.178793 3.306943 2.462716 19 C 3.363718 2.576918 4.805483 4.986757 5.983938 20 H 3.581491 2.371726 5.690185 5.932361 6.812922 21 H 4.166029 3.592395 4.731204 4.657787 6.017403 22 H 3.801028 2.905303 5.201213 5.358447 6.358378 23 H 3.746134 4.146619 2.561634 2.481479 3.893600 11 12 13 14 15 11 C 0.000000 12 C 1.514101 0.000000 13 H 2.145874 1.092558 0.000000 14 H 2.161135 1.091707 1.770269 0.000000 15 H 2.161316 1.091732 1.770293 1.770449 0.000000 16 H 1.091781 2.172027 2.510417 3.078836 2.522147 17 H 1.091810 2.172108 2.510246 2.522227 3.079040 18 H 3.903538 4.626811 5.678805 4.591296 4.588486 19 C 7.181342 8.370307 9.283123 8.486404 8.460252 20 H 8.056158 9.192128 10.132970 9.213867 9.293617 21 H 7.073992 8.376238 9.212705 8.531314 8.580204 22 H 7.534125 8.714218 9.617580 8.934341 8.695062 23 H 4.875863 6.213732 7.019365 6.447607 6.458101 16 17 18 19 20 16 H 0.000000 17 H 1.761381 0.000000 18 H 4.366078 4.369599 0.000000 19 C 7.278546 7.309279 4.216987 0.000000 20 H 8.236521 8.147410 4.872215 1.091452 0.000000 21 H 7.125294 7.067117 4.618770 1.088909 1.767375 22 H 7.499464 7.774722 4.623768 1.098270 1.775186 23 H 4.922510 4.909285 3.072169 2.530552 3.489541 21 22 23 21 H 0.000000 22 H 1.776681 0.000000 23 H 2.210891 3.017551 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9413155 0.4803956 0.4336430 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6976074235 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.79D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.002087 0.004086 -0.009640 Rot= 0.999996 0.001853 -0.000300 0.001908 Ang= 0.31 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 Symmetry not 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) = -479.923417095 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446999 0.004974760 0.000932332 2 6 -0.001042299 -0.010054157 -0.001384318 3 7 0.002733409 0.009197529 0.000607328 4 6 -0.002061875 -0.003968325 0.000090091 5 1 -0.000147366 0.000030484 0.000039904 6 1 0.000015562 0.000080121 -0.000192908 7 1 0.000028428 0.000188095 -0.000020301 8 6 -0.000135529 0.000033525 -0.000059190 9 8 0.000038024 -0.000026198 -0.000025751 10 8 0.000076882 -0.000013776 0.000008803 11 6 -0.000019763 0.000043372 0.000039033 12 6 0.000011690 -0.000018761 -0.000008495 13 1 -0.000004761 0.000001420 -0.000004963 14 1 -0.000005271 -0.000001189 -0.000001331 15 1 0.000015929 -0.000006508 -0.000001062 16 1 0.000001957 -0.000001278 -0.000026443 17 1 -0.000010844 0.000006533 -0.000000170 18 1 -0.000059369 -0.000138528 0.000226100 19 6 0.000111559 -0.000386140 0.000105485 20 1 0.000026328 -0.000010618 -0.000042465 21 1 0.000040973 0.000024433 -0.000067684 22 1 -0.000058424 -0.000003833 -0.000044742 23 1 -0.000002238 0.000049040 -0.000169255 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054157 RMS 0.001875791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629505 RMS 0.000717422 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 29 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.00D-04 DEPred=-7.49D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D+00 7.1438D-01 Trust test= 9.34D-01 RLast= 2.38D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00236 0.00242 0.00275 0.00763 Eigenvalues --- 0.01324 0.01913 0.02162 0.02416 0.03052 Eigenvalues --- 0.05337 0.05638 0.05685 0.05781 0.06648 Eigenvalues --- 0.06892 0.07232 0.07369 0.07803 0.10934 Eigenvalues --- 0.12088 0.12966 0.13609 0.13926 0.15478 Eigenvalues --- 0.15890 0.16012 0.16277 0.16367 0.17140 Eigenvalues --- 0.18351 0.18937 0.19971 0.20471 0.21322 Eigenvalues --- 0.22181 0.22774 0.25476 0.27924 0.28441 Eigenvalues --- 0.30430 0.32822 0.32935 0.33488 0.33738 Eigenvalues --- 0.34530 0.34552 0.34610 0.34644 0.34700 Eigenvalues --- 0.34828 0.34989 0.35282 0.35722 0.36227 Eigenvalues --- 0.36610 0.37621 0.39230 0.45790 0.49055 Eigenvalues --- 0.61593 0.894361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84119686D-05 EMin= 1.50742934D-03 Quartic linear search produced a step of -0.02616. Iteration 1 RMS(Cart)= 0.01312669 RMS(Int)= 0.00013128 Iteration 2 RMS(Cart)= 0.00014617 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000609 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55547 -0.00040 -0.00009 -0.00030 -0.00039 2.55508 R2 2.75493 0.00008 0.00005 0.00001 0.00007 2.75499 R3 2.04104 0.00016 0.00004 0.00030 0.00034 2.04137 R4 2.57564 -0.00001 0.00032 -0.00054 -0.00023 2.57541 R5 2.05063 0.00010 0.00003 0.00014 0.00016 2.05080 R6 2.75014 0.00028 0.00019 0.00050 0.00069 2.75083 R7 2.75651 0.00007 0.00009 -0.00043 -0.00034 2.75617 R8 2.07401 0.00004 0.00004 0.00013 0.00017 2.07418 R9 2.05896 -0.00001 -0.00003 0.00023 0.00021 2.05917 R10 2.06006 -0.00007 0.00002 -0.00057 -0.00055 2.05951 R11 2.29771 0.00005 -0.00000 0.00011 0.00011 2.29782 R12 2.57350 -0.00006 -0.00003 -0.00036 -0.00039 2.57311 R13 2.72418 0.00000 0.00002 -0.00020 -0.00018 2.72400 R14 2.86124 -0.00002 0.00001 -0.00004 -0.00004 2.86120 R15 2.06317 0.00001 0.00001 0.00006 0.00006 2.06323 R16 2.06322 -0.00001 0.00001 -0.00002 -0.00001 2.06321 R17 2.06464 0.00001 0.00000 0.00001 0.00001 2.06464 R18 2.06303 0.00000 0.00001 0.00000 0.00001 2.06304 R19 2.06308 -0.00001 0.00001 -0.00004 -0.00003 2.06305 R20 2.06254 -0.00003 -0.00000 -0.00004 -0.00004 2.06250 R21 2.05774 0.00006 -0.00000 0.00017 0.00017 2.05791 R22 2.07543 -0.00003 0.00003 -0.00011 -0.00008 2.07535 A1 2.07372 0.00017 0.00007 0.00125 0.00132 2.07504 A2 2.15817 -0.00026 -0.00008 -0.00243 -0.00251 2.15566 A3 2.05118 0.00009 0.00001 0.00121 0.00121 2.05239 A4 2.24063 -0.00096 -0.00010 -0.00537 -0.00544 2.23519 A5 2.03718 0.00057 0.00011 0.00187 0.00201 2.03918 A6 2.00039 0.00060 0.00010 0.00344 0.00356 2.00395 A7 2.08291 -0.00090 -0.00059 -0.00200 -0.00261 2.08029 A8 2.05251 -0.00014 -0.00078 0.00312 0.00233 2.05484 A9 1.99548 0.00181 0.00116 0.00322 0.00438 1.99986 A10 1.94848 0.00016 -0.00009 0.00107 0.00097 1.94946 A11 1.92803 -0.00023 0.00007 -0.00131 -0.00124 1.92678 A12 1.90577 0.00012 0.00004 0.00039 0.00043 1.90620 A13 1.89686 -0.00008 -0.00000 -0.00151 -0.00151 1.89535 A14 1.90075 -0.00012 -0.00003 -0.00024 -0.00027 1.90048 A15 1.88259 0.00015 0.00003 0.00164 0.00166 1.88425 A16 2.21095 -0.00001 -0.00002 -0.00043 -0.00045 2.21050 A17 1.93530 0.00000 -0.00002 0.00037 0.00036 1.93566 A18 2.13694 0.00001 0.00003 0.00006 0.00009 2.13703 A19 2.02294 0.00004 0.00000 0.00029 0.00029 2.02324 A20 1.87944 0.00001 -0.00000 0.00014 0.00014 1.87958 A21 1.90008 0.00001 -0.00001 0.00031 0.00030 1.90038 A22 1.90026 -0.00000 -0.00001 0.00004 0.00004 1.90029 A23 1.95304 -0.00000 0.00001 -0.00007 -0.00006 1.95299 A24 1.95313 -0.00001 0.00000 -0.00024 -0.00024 1.95289 A25 1.87690 -0.00000 0.00000 -0.00016 -0.00016 1.87674 A26 1.91569 0.00001 -0.00001 -0.00001 -0.00001 1.91568 A27 1.93778 0.00001 0.00001 0.00012 0.00012 1.93791 A28 1.93801 -0.00002 -0.00000 -0.00013 -0.00013 1.93788 A29 1.88989 -0.00001 -0.00000 0.00002 0.00002 1.88991 A30 1.88989 0.00000 -0.00000 -0.00001 -0.00001 1.88989 A31 1.89122 0.00000 0.00000 0.00000 0.00001 1.89123 A32 1.91225 0.00007 -0.00007 0.00098 0.00091 1.91316 A33 1.91432 0.00000 0.00003 -0.00068 -0.00064 1.91368 A34 1.95871 -0.00011 0.00004 -0.00025 -0.00021 1.95850 A35 1.89031 -0.00000 -0.00005 0.00014 0.00009 1.89040 A36 1.89065 0.00004 -0.00001 0.00058 0.00057 1.89122 A37 1.89621 0.00000 0.00006 -0.00076 -0.00070 1.89551 D1 -3.05171 -0.00128 -0.00138 -0.00190 -0.00328 -3.05499 D2 -0.02394 0.00121 0.00068 -0.00224 -0.00156 -0.02550 D3 0.10712 -0.00133 -0.00150 -0.00401 -0.00551 0.10161 D4 3.13490 0.00117 0.00056 -0.00436 -0.00379 3.13111 D5 -0.00236 -0.00000 -0.00019 0.00072 0.00053 -0.00183 D6 3.13682 0.00000 -0.00031 0.00076 0.00046 3.13728 D7 3.12305 0.00004 -0.00008 0.00267 0.00259 3.12564 D8 -0.02095 0.00004 -0.00019 0.00271 0.00252 -0.01844 D9 -0.41888 0.00463 -0.00000 0.00000 -0.00000 -0.41888 D10 -2.96386 0.00267 -0.00003 -0.00876 -0.00877 -2.97263 D11 2.83453 0.00218 -0.00202 0.00041 -0.00162 2.83291 D12 0.28955 0.00022 -0.00206 -0.00834 -0.01039 0.27916 D13 -1.20301 -0.00056 -0.00161 0.02925 0.02763 -1.17537 D14 0.90985 -0.00072 -0.00163 0.02715 0.02552 0.93537 D15 2.97747 -0.00059 -0.00153 0.02861 0.02707 3.00454 D16 1.36047 0.00074 -0.00221 0.03777 0.03556 1.39603 D17 -2.80985 0.00058 -0.00224 0.03568 0.03344 -2.77641 D18 -0.74224 0.00071 -0.00214 0.03713 0.03500 -0.70724 D19 -2.68117 0.00051 -0.00047 0.01605 0.01560 -2.66557 D20 -0.60840 0.00055 -0.00055 0.01641 0.01587 -0.59253 D21 1.50103 0.00048 -0.00043 0.01482 0.01440 1.51543 D22 1.02790 -0.00048 0.00008 0.00947 0.00954 1.03744 D23 3.10068 -0.00044 -0.00001 0.00983 0.00981 3.11049 D24 -1.07308 -0.00051 0.00011 0.00824 0.00834 -1.06474 D25 -3.13617 -0.00001 0.00014 -0.00039 -0.00026 -3.13643 D26 0.00313 -0.00001 0.00003 -0.00035 -0.00033 0.00280 D27 3.14148 -0.00001 0.00002 -0.00058 -0.00056 3.14092 D28 -1.02091 -0.00000 0.00003 -0.00040 -0.00037 -1.02128 D29 1.02047 0.00000 0.00002 -0.00039 -0.00037 1.02010 D30 -3.14137 0.00001 -0.00001 0.00013 0.00012 -3.14125 D31 -1.05250 0.00001 -0.00001 0.00022 0.00021 -1.05228 D32 1.05279 0.00001 0.00000 0.00022 0.00022 1.05301 D33 1.05435 -0.00001 -0.00000 -0.00031 -0.00031 1.05404 D34 -3.13996 -0.00001 -0.00000 -0.00021 -0.00022 -3.14017 D35 -1.03467 -0.00001 0.00000 -0.00021 -0.00021 -1.03488 D36 -1.05364 -0.00000 -0.00002 0.00013 0.00011 -1.05353 D37 1.03524 0.00000 -0.00002 0.00022 0.00020 1.03544 D38 3.14053 0.00000 -0.00001 0.00022 0.00021 3.14073 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.061913 0.001800 NO RMS Displacement 0.013136 0.001200 NO Predicted change in Energy=-1.370639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207647 -0.097950 0.121635 2 6 0 1.007390 -0.202838 0.705448 3 7 0 1.293003 -0.362940 2.028379 4 6 0 0.323366 0.074524 3.022073 5 1 0 0.213533 1.166606 3.028527 6 1 0 -0.650906 -0.371525 2.824079 7 1 0 0.648649 -0.253212 4.009262 8 6 0 -0.287608 -0.040455 -1.332914 9 8 0 0.644434 -0.075256 -2.113059 10 8 0 -1.581675 0.058251 -1.744841 11 6 0 -1.786504 0.116089 -3.170520 12 6 0 -3.276585 0.221711 -3.417386 13 1 0 -3.470697 0.267550 -4.491590 14 1 0 -3.803444 -0.643688 -3.010762 15 1 0 -3.687254 1.122107 -2.956427 16 1 0 -1.245511 0.975905 -3.570648 17 1 0 -1.361099 -0.780750 -3.625209 18 1 0 -1.132830 -0.040221 0.676288 19 6 0 2.685697 -0.235407 2.442350 20 1 0 2.856101 -0.828356 3.342678 21 1 0 3.337486 -0.612672 1.655740 22 1 0 2.961497 0.805821 2.656561 23 1 0 1.865350 -0.263293 0.043644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352092 0.000000 3 N 2.440869 1.362848 0.000000 4 C 2.953686 2.431372 1.455678 0.000000 5 H 3.197892 2.811100 2.122513 1.097610 0.000000 6 H 2.752185 2.695737 2.100474 1.089663 1.776204 7 H 3.983841 3.323616 2.085936 1.089845 1.779621 8 C 1.457880 2.420394 3.728354 4.399139 4.553055 9 O 2.391739 2.844642 4.201774 5.147338 5.306957 10 O 2.322948 3.574260 4.762180 5.133508 5.218837 11 C 3.657443 4.788599 6.061466 6.542284 6.597872 12 C 4.695236 5.960742 7.132973 7.378885 7.390775 13 H 5.662414 6.876316 8.099404 8.419459 8.422233 14 H 4.799949 6.094973 7.172555 7.344487 7.475713 15 H 4.803194 6.099548 7.201153 7.274954 7.144074 16 H 3.982874 4.974937 6.291714 6.836507 6.761234 17 H 3.979386 4.969739 6.259543 6.910519 7.109421 18 H 1.080248 2.146587 2.795883 2.763400 2.966843 19 C 3.711610 2.415493 1.458504 2.452089 2.901868 20 H 4.505014 3.280851 2.094580 2.707900 3.325918 21 H 3.896971 2.549582 2.093117 3.379944 3.848306 22 H 4.157658 2.939859 2.131780 2.761907 2.796395 23 H 2.081042 1.085235 2.068015 3.370886 3.699005 6 7 8 9 10 6 H 0.000000 7 H 1.762810 0.000000 8 C 4.185951 5.427770 0.000000 9 O 5.112828 6.124908 1.215952 0.000000 10 O 4.682527 6.179082 1.361630 2.260303 0.000000 11 C 6.120667 7.590495 2.376549 2.657874 1.441479 12 C 6.797206 8.413568 3.653455 4.142928 2.386807 13 H 7.866298 9.460692 4.494903 4.765420 3.340185 14 H 6.637616 8.321920 3.942102 4.573031 2.651704 15 H 6.698104 8.319398 3.942707 4.572578 2.652017 16 H 6.562138 7.909084 2.637806 2.607949 2.070911 17 H 6.501166 7.912176 2.637240 2.608924 2.070836 18 H 2.225987 3.785202 2.179746 3.307620 2.464350 19 C 3.361125 2.570037 4.809487 4.994412 5.985755 20 H 3.574455 2.376545 5.689012 5.934954 6.809021 21 H 4.162984 3.591396 4.732948 4.663174 6.017660 22 H 3.803111 2.881079 5.214286 5.375346 6.369585 23 H 3.751543 4.148083 2.565112 2.485429 3.896672 11 12 13 14 15 11 C 0.000000 12 C 1.514081 0.000000 13 H 2.145850 1.092563 0.000000 14 H 2.161211 1.091713 1.770290 0.000000 15 H 2.161194 1.091717 1.770280 1.770447 0.000000 16 H 1.091815 2.171995 2.510250 3.078893 2.522054 17 H 1.091802 2.171913 2.509971 2.522178 3.078820 18 H 3.905080 4.628440 5.680431 4.592460 4.590501 19 C 7.185293 8.372232 9.286208 8.485993 8.461923 20 H 8.054036 9.187542 10.129418 9.205968 9.289699 21 H 7.076662 8.377275 9.214977 8.530539 8.580706 22 H 7.548120 8.726264 9.631143 8.943381 8.706983 23 H 4.879633 6.217190 7.023072 6.450530 6.461515 16 17 18 19 20 16 H 0.000000 17 H 1.761299 0.000000 18 H 4.368258 4.370740 0.000000 19 C 7.285453 7.313633 4.211677 0.000000 20 H 8.238486 8.144844 4.862341 1.091428 0.000000 21 H 7.130398 7.070599 4.612023 1.088997 1.767487 22 H 7.517046 7.788625 4.626098 1.098229 1.775500 23 H 4.927086 4.913066 3.072309 2.535259 3.490631 21 22 23 21 H 0.000000 22 H 1.776270 0.000000 23 H 2.210906 3.028511 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9349107 0.4808595 0.4339411 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7571295687 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.002110 0.001405 -0.000807 Rot= 1.000000 -0.000023 -0.000048 0.000002 Ang= -0.01 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 Symmetry not 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) = -479.923432723 A.U. after 9 cycles NFock= 9 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110942 0.005003739 0.000556959 2 6 -0.001161528 -0.010097198 -0.001054389 3 7 0.002889904 0.009133733 0.000497319 4 6 -0.001841063 -0.003882646 -0.000031804 5 1 0.000020700 -0.000041301 -0.000035831 6 1 -0.000055016 0.000006619 0.000012696 7 1 -0.000007613 0.000011041 0.000011569 8 6 0.000041908 -0.000017193 0.000078607 9 8 0.000022637 0.000001267 -0.000027771 10 8 -0.000056572 0.000011997 0.000020438 11 6 0.000006653 -0.000009709 -0.000040685 12 6 0.000000732 0.000005721 0.000004398 13 1 -0.000003013 0.000000645 -0.000001289 14 1 0.000005204 -0.000000107 -0.000001354 15 1 -0.000003357 0.000000710 0.000001717 16 1 -0.000001829 -0.000002719 0.000011687 17 1 0.000006225 -0.000002146 0.000004498 18 1 -0.000013068 -0.000018690 -0.000014497 19 6 0.000041160 -0.000105697 -0.000015838 20 1 0.000015473 -0.000003539 0.000006057 21 1 0.000005474 -0.000005763 0.000016798 22 1 -0.000016385 -0.000012629 -0.000003643 23 1 -0.000007567 0.000023866 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097198 RMS 0.001866181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004624528 RMS 0.000695398 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 29 out of 31 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 1 2 3 DE= -1.56D-05 DEPred=-1.37D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 5.0454D+00 2.5232D-01 Trust test= 1.14D+00 RLast= 8.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00235 0.00241 0.00275 0.00764 Eigenvalues --- 0.01146 0.01911 0.02163 0.02411 0.03073 Eigenvalues --- 0.05341 0.05638 0.05685 0.05781 0.06633 Eigenvalues --- 0.06893 0.07232 0.07370 0.07809 0.10933 Eigenvalues --- 0.12158 0.12966 0.13610 0.13944 0.15472 Eigenvalues --- 0.15891 0.16012 0.16277 0.16391 0.17129 Eigenvalues --- 0.18377 0.18919 0.20133 0.20592 0.21358 Eigenvalues --- 0.22230 0.22776 0.25475 0.27880 0.28560 Eigenvalues --- 0.30412 0.32847 0.32926 0.33510 0.33740 Eigenvalues --- 0.34531 0.34553 0.34612 0.34645 0.34703 Eigenvalues --- 0.34847 0.34990 0.35298 0.35753 0.36242 Eigenvalues --- 0.36569 0.37700 0.39269 0.45801 0.49066 Eigenvalues --- 0.61962 0.894301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60963018D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09671 -0.09671 Iteration 1 RMS(Cart)= 0.00257129 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55508 0.00003 -0.00004 0.00012 0.00008 2.55517 R2 2.75499 -0.00005 0.00001 -0.00018 -0.00018 2.75482 R3 2.04137 0.00000 0.00003 -0.00001 0.00002 2.04139 R4 2.57541 0.00006 -0.00002 -0.00019 -0.00021 2.57519 R5 2.05080 -0.00001 0.00002 -0.00000 0.00001 2.05081 R6 2.75083 0.00005 0.00007 -0.00016 -0.00009 2.75074 R7 2.75617 0.00003 -0.00003 -0.00025 -0.00028 2.75589 R8 2.07418 -0.00004 0.00002 -0.00010 -0.00008 2.07410 R9 2.05917 0.00004 0.00002 0.00010 0.00012 2.05929 R10 2.05951 0.00000 -0.00005 0.00004 -0.00001 2.05950 R11 2.29782 0.00004 0.00001 0.00003 0.00004 2.29786 R12 2.57311 0.00005 -0.00004 0.00014 0.00010 2.57321 R13 2.72400 0.00002 -0.00002 -0.00000 -0.00002 2.72398 R14 2.86120 0.00000 -0.00000 0.00002 0.00002 2.86121 R15 2.06323 -0.00001 0.00001 -0.00002 -0.00001 2.06322 R16 2.06321 0.00000 -0.00000 0.00001 0.00001 2.06322 R17 2.06464 0.00000 0.00000 0.00001 0.00001 2.06465 R18 2.06304 -0.00000 0.00000 -0.00001 -0.00001 2.06303 R19 2.06305 0.00000 -0.00000 0.00001 0.00001 2.06305 R20 2.06250 0.00001 -0.00000 0.00004 0.00004 2.06254 R21 2.05791 -0.00001 0.00002 -0.00004 -0.00003 2.05788 R22 2.07535 -0.00002 -0.00001 -0.00002 -0.00003 2.07532 A1 2.07504 -0.00002 0.00013 -0.00011 0.00002 2.07506 A2 2.15566 0.00003 -0.00024 0.00019 -0.00006 2.15560 A3 2.05239 -0.00001 0.00012 -0.00007 0.00005 2.05244 A4 2.23519 0.00003 -0.00053 -0.00009 -0.00061 2.23457 A5 2.03918 0.00023 0.00019 0.00004 0.00024 2.03942 A6 2.00395 -0.00004 0.00034 0.00005 0.00039 2.00434 A7 2.08029 -0.00036 -0.00025 0.00074 0.00048 2.08077 A8 2.05484 -0.00028 0.00023 0.00078 0.00100 2.05584 A9 1.99986 0.00137 0.00042 0.00064 0.00106 2.00092 A10 1.94946 -0.00008 0.00009 -0.00060 -0.00051 1.94895 A11 1.92678 0.00006 -0.00012 0.00035 0.00023 1.92701 A12 1.90620 0.00003 0.00004 0.00036 0.00041 1.90660 A13 1.89535 -0.00001 -0.00015 -0.00015 -0.00029 1.89506 A14 1.90048 0.00001 -0.00003 -0.00003 -0.00005 1.90043 A15 1.88425 -0.00002 0.00016 0.00008 0.00024 1.88449 A16 2.21050 0.00001 -0.00004 0.00009 0.00004 2.21054 A17 1.93566 -0.00001 0.00003 -0.00003 0.00000 1.93566 A18 2.13703 -0.00000 0.00001 -0.00006 -0.00005 2.13698 A19 2.02324 -0.00003 0.00003 -0.00013 -0.00010 2.02314 A20 1.87958 -0.00001 0.00001 -0.00002 -0.00000 1.87958 A21 1.90038 -0.00000 0.00003 -0.00009 -0.00006 1.90033 A22 1.90029 -0.00000 0.00000 0.00002 0.00003 1.90032 A23 1.95299 0.00000 -0.00001 -0.00002 -0.00002 1.95297 A24 1.95289 0.00001 -0.00002 0.00008 0.00006 1.95294 A25 1.87674 -0.00000 -0.00002 0.00001 -0.00000 1.87674 A26 1.91568 0.00001 -0.00000 0.00005 0.00005 1.91573 A27 1.93791 -0.00001 0.00001 -0.00006 -0.00005 1.93786 A28 1.93788 0.00000 -0.00001 0.00002 0.00001 1.93789 A29 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A30 1.88989 -0.00000 -0.00000 -0.00000 -0.00000 1.88988 A31 1.89123 0.00000 0.00000 -0.00001 -0.00001 1.89122 A32 1.91316 0.00002 0.00009 0.00004 0.00013 1.91329 A33 1.91368 0.00002 -0.00006 0.00010 0.00004 1.91372 A34 1.95850 -0.00002 -0.00002 -0.00004 -0.00007 1.95844 A35 1.89040 -0.00002 0.00001 -0.00012 -0.00011 1.89029 A36 1.89122 -0.00000 0.00006 -0.00004 0.00002 1.89124 A37 1.89551 0.00000 -0.00007 0.00006 -0.00001 1.89550 D1 -3.05499 -0.00125 -0.00032 0.00011 -0.00021 -3.05520 D2 -0.02550 0.00126 -0.00015 0.00012 -0.00003 -0.02553 D3 0.10161 -0.00127 -0.00053 -0.00055 -0.00109 0.10053 D4 3.13111 0.00125 -0.00037 -0.00054 -0.00091 3.13020 D5 -0.00183 -0.00001 0.00005 -0.00051 -0.00046 -0.00228 D6 3.13728 -0.00001 0.00004 -0.00053 -0.00049 3.13679 D7 3.12564 0.00001 0.00025 0.00012 0.00037 3.12601 D8 -0.01844 0.00001 0.00024 0.00009 0.00034 -0.01810 D9 -0.41888 0.00462 -0.00000 0.00000 0.00000 -0.41888 D10 -2.97263 0.00286 -0.00085 -0.00406 -0.00491 -2.97754 D11 2.83291 0.00214 -0.00016 -0.00001 -0.00017 2.83274 D12 0.27916 0.00038 -0.00100 -0.00407 -0.00508 0.27408 D13 -1.17537 -0.00060 0.00267 -0.00291 -0.00024 -1.17561 D14 0.93537 -0.00062 0.00247 -0.00327 -0.00080 0.93457 D15 3.00454 -0.00058 0.00262 -0.00274 -0.00012 3.00442 D16 1.39603 0.00060 0.00344 0.00107 0.00451 1.40055 D17 -2.77641 0.00058 0.00323 0.00072 0.00395 -2.77246 D18 -0.70724 0.00062 0.00338 0.00125 0.00463 -0.70261 D19 -2.66557 0.00057 0.00151 0.00213 0.00364 -2.66193 D20 -0.59253 0.00057 0.00154 0.00207 0.00360 -0.58892 D21 1.51543 0.00057 0.00139 0.00218 0.00357 1.51900 D22 1.03744 -0.00058 0.00092 -0.00178 -0.00086 1.03658 D23 3.11049 -0.00058 0.00095 -0.00184 -0.00090 3.10959 D24 -1.06474 -0.00057 0.00081 -0.00173 -0.00093 -1.06567 D25 -3.13643 0.00000 -0.00002 0.00016 0.00013 -3.13629 D26 0.00280 0.00000 -0.00003 0.00013 0.00010 0.00290 D27 3.14092 0.00000 -0.00005 0.00006 0.00001 3.14092 D28 -1.02128 0.00000 -0.00004 -0.00002 -0.00006 -1.02133 D29 1.02010 -0.00000 -0.00004 -0.00004 -0.00007 1.02002 D30 -3.14125 -0.00000 0.00001 -0.00015 -0.00014 -3.14139 D31 -1.05228 -0.00000 0.00002 -0.00016 -0.00014 -1.05242 D32 1.05301 -0.00000 0.00002 -0.00020 -0.00018 1.05284 D33 1.05404 0.00001 -0.00003 -0.00002 -0.00005 1.05399 D34 -3.14017 0.00000 -0.00002 -0.00003 -0.00005 -3.14023 D35 -1.03488 0.00000 -0.00002 -0.00007 -0.00009 -1.03497 D36 -1.05353 -0.00000 0.00001 -0.00009 -0.00008 -1.05360 D37 1.03544 -0.00000 0.00002 -0.00009 -0.00008 1.03536 D38 3.14073 -0.00000 0.00002 -0.00013 -0.00011 3.14062 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010590 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.986915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207212 -0.096361 0.121359 2 6 0 1.008035 -0.200314 0.705002 3 7 0 1.293134 -0.360216 2.027952 4 6 0 0.323184 0.076312 3.021683 5 1 0 0.213119 1.168327 3.028128 6 1 0 -0.651106 -0.369676 2.823281 7 1 0 0.648257 -0.251320 4.008969 8 6 0 -0.287440 -0.038617 -1.333073 9 8 0 0.644524 -0.071979 -2.113406 10 8 0 -1.581745 0.058428 -1.744821 11 6 0 -1.786710 0.116159 -3.170475 12 6 0 -3.276948 0.219850 -3.417259 13 1 0 -3.471217 0.265703 -4.491438 14 1 0 -3.802584 -0.646371 -3.010817 15 1 0 -3.688822 1.119561 -2.956028 16 1 0 -1.246900 0.976779 -3.570459 17 1 0 -1.360077 -0.780023 -3.625323 18 1 0 -1.132407 -0.040357 0.676191 19 6 0 2.685851 -0.238171 2.442971 20 1 0 2.854021 -0.833960 3.341866 21 1 0 3.336906 -0.615474 1.655789 22 1 0 2.964769 0.801635 2.659948 23 1 0 1.866116 -0.259915 0.043267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352136 0.000000 3 N 2.440441 1.362734 0.000000 4 C 2.953475 2.431574 1.455631 0.000000 5 H 3.197722 2.811047 2.122081 1.097567 0.000000 6 H 2.751750 2.696023 2.100644 1.089728 1.776034 7 H 3.983635 3.323889 2.086182 1.089839 1.779548 8 C 1.457787 2.420362 3.728019 4.398860 4.552730 9 O 2.391698 2.844650 4.201740 5.147269 5.306585 10 O 2.322914 3.574289 4.761723 5.133092 5.218664 11 C 3.657341 4.788536 6.061023 6.541869 6.597655 12 C 4.695220 5.960760 7.132492 7.378450 7.390751 13 H 5.662395 6.876326 8.098966 8.419045 8.422169 14 H 4.799973 6.094944 7.171988 7.344065 7.475819 15 H 4.803164 6.099646 7.200672 7.274447 7.144064 16 H 3.982725 4.974922 6.291385 6.836105 6.760895 17 H 3.979211 4.969480 6.259016 6.910091 7.109109 18 H 1.080259 2.146604 2.795141 2.762913 2.966980 19 C 3.712116 2.415996 1.458355 2.452755 2.904316 20 H 4.504094 3.280583 2.094558 2.708552 3.328956 21 H 3.896758 2.549508 2.093004 3.380348 3.850105 22 H 4.160804 2.941857 2.131591 2.763135 2.800285 23 H 2.081234 1.085242 2.068174 3.371150 3.698875 6 7 8 9 10 6 H 0.000000 7 H 1.763011 0.000000 8 C 4.185347 5.427539 0.000000 9 O 5.112549 6.125002 1.215973 0.000000 10 O 4.681551 6.178588 1.361682 2.260339 0.000000 11 C 6.119701 7.590027 2.376512 2.657760 1.441468 12 C 6.796097 8.412972 3.653463 4.142843 2.386801 13 H 7.865230 9.460142 4.494921 4.765332 3.340205 14 H 6.636647 8.321265 3.942135 4.572969 2.651719 15 H 6.696713 8.318699 3.942684 4.572490 2.651942 16 H 6.561084 7.908702 2.637705 2.607754 2.070855 17 H 6.500425 7.911722 2.637166 2.608764 2.070851 18 H 2.224882 3.784532 2.179704 3.307617 2.464338 19 C 3.361133 2.569886 4.810280 4.995518 5.986481 20 H 3.573570 2.376950 5.688269 5.934853 6.807846 21 H 4.162654 3.591503 4.733069 4.663811 6.017592 22 H 3.804365 2.880069 5.217960 5.378814 6.373785 23 H 3.751924 4.148500 2.565363 2.485728 3.896966 11 12 13 14 15 11 C 0.000000 12 C 1.514089 0.000000 13 H 2.145897 1.092567 0.000000 14 H 2.161178 1.091708 1.770288 0.000000 15 H 2.161211 1.091720 1.770285 1.770441 0.000000 16 H 1.091809 2.171982 2.510262 3.078853 2.522081 17 H 1.091808 2.171965 2.510102 2.522166 3.078868 18 H 3.905053 4.628509 5.680501 4.592508 4.590608 19 C 7.186106 8.372996 9.287056 8.485884 8.463397 20 H 8.052930 9.186135 10.128106 9.203378 9.289161 21 H 7.076690 8.377150 9.214955 8.529389 8.581378 22 H 7.552500 8.730976 9.635946 8.947143 8.712665 23 H 4.879826 6.217437 7.023314 6.450654 6.461893 16 17 18 19 20 16 H 0.000000 17 H 1.761299 0.000000 18 H 4.368261 4.370579 0.000000 19 C 7.287247 7.313503 4.211857 0.000000 20 H 8.238724 8.142681 4.860785 1.091448 0.000000 21 H 7.131635 7.069573 4.611412 1.088983 1.767419 22 H 7.522420 7.791699 4.629372 1.098213 1.775514 23 H 4.927402 4.912981 3.072448 2.535945 3.490880 21 22 23 21 H 0.000000 22 H 1.776237 0.000000 23 H 2.211306 3.030008 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9348841 0.4808495 0.4339245 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7538745814 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000084 0.001373 -0.000169 Rot= 1.000000 -0.000063 -0.000005 -0.000156 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.923433696 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106406 0.005001148 0.000511693 2 6 -0.001199361 -0.010090392 -0.000956714 3 7 0.002887859 0.008937260 0.000473844 4 6 -0.001836338 -0.003797705 -0.000086921 5 1 0.000001866 -0.000014286 -0.000001398 6 1 -0.000007929 -0.000008400 0.000030050 7 1 0.000003666 -0.000015090 -0.000010003 8 6 0.000028173 -0.000003410 0.000069462 9 8 0.000021420 0.000000745 -0.000024408 10 8 -0.000040124 0.000000664 0.000011995 11 6 0.000001629 0.000003522 -0.000038186 12 6 0.000002920 -0.000000159 0.000004207 13 1 0.000000204 -0.000000078 0.000000733 14 1 -0.000000829 -0.000002248 -0.000000655 15 1 -0.000000057 -0.000000157 0.000000949 16 1 0.000000150 -0.000001331 0.000003443 17 1 -0.000000349 0.000000383 0.000004734 18 1 0.000000430 0.000006396 -0.000024312 19 6 0.000027316 -0.000022766 -0.000010550 20 1 0.000010415 0.000001242 0.000006797 21 1 0.000002134 -0.000003161 0.000006761 22 1 0.000002677 -0.000007877 0.000009349 23 1 -0.000012277 0.000015700 0.000019131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010090392 RMS 0.001848267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630746 RMS 0.000696315 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 29 out of 31 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 1 2 3 4 DE= -9.74D-07 DEPred=-7.99D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.25D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00134 0.00230 0.00241 0.00275 0.00761 Eigenvalues --- 0.00886 0.01924 0.02163 0.02431 0.03068 Eigenvalues --- 0.05342 0.05641 0.05685 0.05782 0.06744 Eigenvalues --- 0.06922 0.07236 0.07391 0.07845 0.10934 Eigenvalues --- 0.12157 0.12963 0.13612 0.13950 0.15541 Eigenvalues --- 0.15890 0.16012 0.16275 0.16442 0.17112 Eigenvalues --- 0.18317 0.19078 0.19955 0.20659 0.21374 Eigenvalues --- 0.22293 0.22777 0.26530 0.28284 0.29444 Eigenvalues --- 0.30378 0.32852 0.32903 0.33562 0.33685 Eigenvalues --- 0.34531 0.34554 0.34616 0.34650 0.34701 Eigenvalues --- 0.34844 0.34996 0.35261 0.35882 0.36333 Eigenvalues --- 0.36407 0.37860 0.39247 0.45773 0.48944 Eigenvalues --- 0.62540 0.893671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.80589148D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30454 -0.24674 -0.05780 Iteration 1 RMS(Cart)= 0.00128857 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55517 0.00005 0.00000 0.00007 0.00007 2.55524 R2 2.75482 -0.00003 -0.00005 -0.00005 -0.00010 2.75472 R3 2.04139 -0.00001 0.00003 -0.00004 -0.00002 2.04138 R4 2.57519 0.00004 -0.00008 0.00003 -0.00005 2.57514 R5 2.05081 -0.00002 0.00001 -0.00006 -0.00004 2.05077 R6 2.75074 0.00003 0.00001 0.00000 0.00002 2.75076 R7 2.75589 0.00004 -0.00011 0.00007 -0.00003 2.75586 R8 2.07410 -0.00001 -0.00002 -0.00004 -0.00006 2.07404 R9 2.05929 0.00000 0.00005 -0.00002 0.00003 2.05932 R10 2.05950 -0.00000 -0.00004 0.00002 -0.00002 2.05948 R11 2.29786 0.00003 0.00002 0.00002 0.00004 2.29789 R12 2.57321 0.00004 0.00001 0.00009 0.00010 2.57330 R13 2.72398 0.00002 -0.00002 0.00007 0.00005 2.72403 R14 2.86121 -0.00000 0.00000 -0.00001 -0.00001 2.86121 R15 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06322 R16 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06321 R17 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R18 2.06303 0.00000 -0.00000 0.00001 0.00000 2.06303 R19 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R20 2.06254 0.00001 0.00001 0.00003 0.00003 2.06257 R21 2.05788 -0.00000 0.00000 -0.00002 -0.00002 2.05786 R22 2.07532 -0.00001 -0.00001 -0.00000 -0.00002 2.07531 A1 2.07506 -0.00003 0.00008 -0.00020 -0.00011 2.07494 A2 2.15560 0.00003 -0.00016 0.00033 0.00017 2.15577 A3 2.05244 -0.00001 0.00009 -0.00014 -0.00005 2.05239 A4 2.23457 0.00016 -0.00050 0.00064 0.00014 2.23471 A5 2.03942 0.00017 0.00019 -0.00030 -0.00011 2.03930 A6 2.00434 -0.00012 0.00033 -0.00034 -0.00001 2.00433 A7 2.08077 -0.00030 -0.00001 0.00015 0.00014 2.08091 A8 2.05584 -0.00030 0.00044 -0.00010 0.00034 2.05618 A9 2.00092 0.00131 0.00057 0.00000 0.00057 2.00149 A10 1.94895 0.00000 -0.00010 0.00010 0.00000 1.94895 A11 1.92701 0.00004 -0.00000 0.00017 0.00017 1.92718 A12 1.90660 -0.00003 0.00015 -0.00028 -0.00014 1.90647 A13 1.89506 -0.00000 -0.00018 0.00021 0.00003 1.89509 A14 1.90043 0.00001 -0.00003 0.00009 0.00006 1.90049 A15 1.88449 -0.00002 0.00017 -0.00031 -0.00014 1.88435 A16 2.21054 0.00001 -0.00001 0.00007 0.00006 2.21060 A17 1.93566 -0.00000 0.00002 -0.00003 -0.00001 1.93565 A18 2.13698 -0.00001 -0.00001 -0.00004 -0.00005 2.13694 A19 2.02314 -0.00001 -0.00001 -0.00002 -0.00004 2.02310 A20 1.87958 -0.00001 0.00001 -0.00005 -0.00004 1.87953 A21 1.90033 0.00000 -0.00000 0.00001 0.00001 1.90033 A22 1.90032 0.00000 0.00001 -0.00003 -0.00002 1.90030 A23 1.95297 0.00000 -0.00001 0.00004 0.00003 1.95300 A24 1.95294 0.00000 0.00000 0.00001 0.00001 1.95295 A25 1.87674 -0.00000 -0.00001 0.00003 0.00002 1.87676 A26 1.91573 0.00000 0.00001 0.00000 0.00002 1.91574 A27 1.93786 0.00000 -0.00001 0.00001 0.00001 1.93787 A28 1.93789 -0.00000 -0.00000 -0.00002 -0.00002 1.93787 A29 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A30 1.88988 0.00000 -0.00000 0.00000 0.00000 1.88989 A31 1.89122 0.00000 -0.00000 0.00000 -0.00000 1.89122 A32 1.91329 0.00001 0.00009 -0.00001 0.00008 1.91337 A33 1.91372 0.00000 -0.00003 0.00003 0.00001 1.91373 A34 1.95844 0.00001 -0.00003 0.00007 0.00004 1.95847 A35 1.89029 -0.00001 -0.00003 -0.00003 -0.00006 1.89023 A36 1.89124 -0.00001 0.00004 -0.00011 -0.00007 1.89117 A37 1.89550 -0.00000 -0.00004 0.00004 -0.00001 1.89549 D1 -3.05520 -0.00126 -0.00025 0.00026 0.00001 -3.05519 D2 -0.02553 0.00127 -0.00010 0.00023 0.00013 -0.02540 D3 0.10053 -0.00126 -0.00065 0.00060 -0.00005 0.10048 D4 3.13020 0.00127 -0.00050 0.00057 0.00007 3.13027 D5 -0.00228 -0.00000 -0.00011 -0.00011 -0.00022 -0.00250 D6 3.13679 -0.00000 -0.00012 -0.00013 -0.00025 3.13653 D7 3.12601 -0.00000 0.00026 -0.00042 -0.00016 3.12585 D8 -0.01810 -0.00000 0.00025 -0.00044 -0.00020 -0.01830 D9 -0.41888 0.00463 0.00000 0.00000 0.00000 -0.41888 D10 -2.97754 0.00292 -0.00200 -0.00008 -0.00209 -2.97962 D11 2.83274 0.00213 -0.00014 0.00004 -0.00011 2.83263 D12 0.27408 0.00042 -0.00215 -0.00005 -0.00220 0.27189 D13 -1.17561 -0.00059 0.00152 -0.00015 0.00138 -1.17424 D14 0.93457 -0.00056 0.00123 0.00031 0.00154 0.93611 D15 3.00442 -0.00058 0.00153 -0.00014 0.00139 3.00581 D16 1.40055 0.00057 0.00343 -0.00010 0.00333 1.40388 D17 -2.77246 0.00060 0.00314 0.00036 0.00349 -2.76896 D18 -0.70261 0.00058 0.00343 -0.00009 0.00334 -0.69927 D19 -2.66193 0.00057 0.00201 0.00008 0.00209 -2.65984 D20 -0.58892 0.00056 0.00202 0.00006 0.00208 -0.58685 D21 1.51900 0.00057 0.00192 0.00018 0.00210 1.52110 D22 1.03658 -0.00057 0.00029 -0.00005 0.00024 1.03682 D23 3.10959 -0.00057 0.00029 -0.00007 0.00022 3.10981 D24 -1.06567 -0.00056 0.00020 0.00004 0.00024 -1.06543 D25 -3.13629 0.00000 0.00003 0.00004 0.00006 -3.13623 D26 0.00290 0.00000 0.00001 0.00002 0.00003 0.00293 D27 3.14092 -0.00000 -0.00003 0.00002 -0.00001 3.14091 D28 -1.02133 0.00000 -0.00004 0.00004 0.00001 -1.02133 D29 1.02002 0.00000 -0.00004 0.00006 0.00002 1.02004 D30 -3.14139 0.00000 -0.00004 -0.00012 -0.00015 -3.14154 D31 -1.05242 -0.00000 -0.00003 -0.00011 -0.00014 -1.05257 D32 1.05284 0.00000 -0.00004 -0.00011 -0.00015 1.05268 D33 1.05399 0.00000 -0.00003 -0.00012 -0.00015 1.05384 D34 -3.14023 0.00000 -0.00003 -0.00011 -0.00014 -3.14037 D35 -1.03497 0.00000 -0.00004 -0.00011 -0.00015 -1.03512 D36 -1.05360 -0.00000 -0.00002 -0.00019 -0.00021 -1.05381 D37 1.03536 -0.00000 -0.00001 -0.00019 -0.00020 1.03517 D38 3.14062 -0.00000 -0.00002 -0.00018 -0.00021 3.14041 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005486 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-1.780974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207513 -0.095560 0.121423 2 6 0 1.007783 -0.199232 0.705100 3 7 0 1.293075 -0.359090 2.027985 4 6 0 0.323245 0.077105 3.021992 5 1 0 0.211872 1.168961 3.027602 6 1 0 -0.650683 -0.370269 2.824843 7 1 0 0.649483 -0.249360 4.009272 8 6 0 -0.287564 -0.037833 -1.332968 9 8 0 0.644494 -0.070759 -2.113239 10 8 0 -1.581911 0.058591 -1.744898 11 6 0 -1.786678 0.116159 -3.170614 12 6 0 -3.276933 0.219127 -3.417576 13 1 0 -3.471106 0.265001 -4.491771 14 1 0 -3.802194 -0.647396 -3.011287 15 1 0 -3.689296 1.118587 -2.956292 16 1 0 -1.247205 0.977005 -3.570558 17 1 0 -1.359566 -0.779861 -3.625324 18 1 0 -1.132819 -0.039826 0.676080 19 6 0 2.686010 -0.239422 2.442907 20 1 0 2.853728 -0.836863 3.340812 21 1 0 3.336442 -0.616245 1.654994 22 1 0 2.966275 0.799668 2.661532 23 1 0 1.865805 -0.258487 0.043294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352173 0.000000 3 N 2.440531 1.362707 0.000000 4 C 2.953781 2.431654 1.455639 0.000000 5 H 3.196995 2.810595 2.122068 1.097536 0.000000 6 H 2.753243 2.696864 2.100786 1.089747 1.776046 7 H 3.984152 3.323920 2.086085 1.089831 1.779554 8 C 1.457736 2.420268 3.727953 4.399088 4.551963 9 O 2.391703 2.844559 4.201609 5.147393 5.305876 10 O 2.322904 3.574280 4.761790 5.133537 5.217982 11 C 3.657334 4.788491 6.061037 6.542299 6.597006 12 C 4.695197 5.960728 7.132562 7.378990 7.390147 13 H 5.662384 6.876294 8.099019 8.419562 8.421546 14 H 4.800013 6.094937 7.172108 7.344699 7.475297 15 H 4.803050 6.099589 7.200733 7.274960 7.143433 16 H 3.982723 4.974913 6.291411 6.836509 6.760287 17 H 3.979146 4.969310 6.258870 6.910358 7.108358 18 H 1.080251 2.146725 2.795449 2.763530 2.966313 19 C 3.712474 2.416202 1.458338 2.453199 2.906333 20 H 4.503908 3.280406 2.094617 2.709303 3.331791 21 H 3.896481 2.549284 2.092988 3.380646 3.851487 22 H 4.162514 2.942978 2.131596 2.763627 2.803056 23 H 2.081177 1.085219 2.068124 3.371165 3.698540 6 7 8 9 10 6 H 0.000000 7 H 1.762930 0.000000 8 C 4.186856 5.427921 0.000000 9 O 5.113887 6.125117 1.215993 0.000000 10 O 4.683336 6.179354 1.361733 2.260373 0.000000 11 C 6.121487 7.590734 2.376552 2.657740 1.441496 12 C 6.797968 8.413934 3.653483 4.142816 2.386781 13 H 7.867095 9.461053 4.494961 4.765324 3.340205 14 H 6.638466 8.322505 3.942200 4.572968 2.651757 15 H 6.698610 8.319576 3.942621 4.572420 2.651818 16 H 6.562937 7.909186 2.637730 2.607704 2.070881 17 H 6.501917 7.912317 2.637174 2.608732 2.070855 18 H 2.226843 3.785587 2.179618 3.307582 2.464245 19 C 3.361029 2.569249 4.810407 4.995468 5.986791 20 H 3.572790 2.377119 5.687740 5.934163 6.807435 21 H 4.162477 3.591236 4.732431 4.663016 6.017047 22 H 3.804972 2.878261 5.219666 5.380218 6.375878 23 H 3.752628 4.148313 2.565110 2.485453 3.896783 11 12 13 14 15 11 C 0.000000 12 C 1.514085 0.000000 13 H 2.145904 1.092567 0.000000 14 H 2.161181 1.091711 1.770288 0.000000 15 H 2.161192 1.091720 1.770286 1.770443 0.000000 16 H 1.091807 2.171998 2.510242 3.078868 2.522137 17 H 1.091805 2.171966 2.510192 2.522106 3.078855 18 H 3.904987 4.628423 5.680421 4.592535 4.590383 19 C 7.186306 8.373304 9.287318 8.485957 8.464045 20 H 8.052347 9.185637 10.127535 9.202518 9.289158 21 H 7.075964 8.376487 9.214229 8.528497 8.581060 22 H 7.554580 8.733283 9.638230 8.949136 8.715405 23 H 4.879570 6.217193 7.023067 6.450421 6.461656 16 17 18 19 20 16 H 0.000000 17 H 1.761307 0.000000 18 H 4.368176 4.370485 0.000000 19 C 7.287774 7.313152 4.212478 0.000000 20 H 8.238617 8.141384 4.860928 1.091466 0.000000 21 H 7.131246 7.068311 4.611379 1.088974 1.767390 22 H 7.524880 7.793098 4.631343 1.098204 1.775478 23 H 4.927190 4.912597 3.072454 2.535989 3.490578 21 22 23 21 H 0.000000 22 H 1.776219 0.000000 23 H 2.210959 3.030824 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9350873 0.4808181 0.4338979 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7444247476 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000105 0.000585 0.000032 Rot= 1.000000 -0.000014 0.000006 -0.000045 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) = -479.923433871 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122849 0.005008833 0.000538105 2 6 -0.001187534 -0.010089958 -0.000925598 3 7 0.002851013 0.008899390 0.000420752 4 6 -0.001793737 -0.003813009 -0.000072763 5 1 0.000000815 -0.000005720 0.000001641 6 1 -0.000009330 -0.000005556 0.000004383 7 1 -0.000000912 -0.000006548 -0.000002776 8 6 0.000014276 0.000006437 0.000027145 9 8 0.000006647 -0.000000507 -0.000007960 10 8 -0.000015514 0.000000441 0.000003110 11 6 0.000000698 -0.000001452 -0.000015652 12 6 0.000000733 0.000000796 0.000001621 13 1 0.000000256 -0.000000306 0.000000078 14 1 0.000000494 -0.000000600 -0.000000383 15 1 -0.000001039 0.000000053 -0.000000016 16 1 -0.000000573 -0.000000294 0.000003164 17 1 0.000000612 0.000000410 0.000000977 18 1 0.000001539 0.000001848 -0.000004179 19 6 0.000007071 0.000009401 0.000009768 20 1 0.000002295 0.000002206 0.000002514 21 1 -0.000002117 -0.000003077 0.000002109 22 1 0.000003018 -0.000004657 0.000005467 23 1 -0.000001562 0.000001871 0.000008493 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089958 RMS 0.001844442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632341 RMS 0.000696428 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 29 out of 31 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 1 2 3 4 5 DE= -1.75D-07 DEPred=-1.78D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 8.02D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00164 0.00227 0.00241 0.00275 0.00735 Eigenvalues --- 0.00780 0.01921 0.02162 0.02436 0.03064 Eigenvalues --- 0.05334 0.05643 0.05686 0.05783 0.06721 Eigenvalues --- 0.06902 0.07239 0.07395 0.07817 0.10934 Eigenvalues --- 0.12096 0.12956 0.13611 0.13945 0.15549 Eigenvalues --- 0.15890 0.16011 0.16277 0.16578 0.17005 Eigenvalues --- 0.18345 0.19223 0.20054 0.20524 0.21508 Eigenvalues --- 0.22403 0.22781 0.25795 0.28143 0.28319 Eigenvalues --- 0.30360 0.32820 0.32874 0.33548 0.33651 Eigenvalues --- 0.34529 0.34555 0.34619 0.34656 0.34700 Eigenvalues --- 0.34830 0.34995 0.35201 0.35724 0.36181 Eigenvalues --- 0.36348 0.37601 0.39035 0.46119 0.48998 Eigenvalues --- 0.61155 0.892681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.25412441D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96965 0.19332 -0.19485 0.03188 Iteration 1 RMS(Cart)= 0.00041882 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55524 0.00003 0.00002 0.00003 0.00005 2.55529 R2 2.75472 -0.00001 -0.00003 -0.00002 -0.00005 2.75467 R3 2.04138 -0.00000 -0.00001 0.00000 -0.00001 2.04137 R4 2.57514 -0.00001 -0.00003 -0.00005 -0.00008 2.57507 R5 2.05077 -0.00001 -0.00000 -0.00001 -0.00001 2.05075 R6 2.75076 0.00001 -0.00004 0.00004 0.00001 2.75077 R7 2.75586 0.00002 -0.00003 0.00004 0.00000 2.75586 R8 2.07404 -0.00001 -0.00002 -0.00000 -0.00002 2.07402 R9 2.05932 0.00001 0.00001 -0.00000 0.00001 2.05933 R10 2.05948 -0.00000 0.00002 -0.00001 0.00001 2.05949 R11 2.29789 0.00001 0.00000 0.00001 0.00001 2.29791 R12 2.57330 0.00002 0.00003 0.00002 0.00005 2.57335 R13 2.72403 0.00001 0.00000 0.00003 0.00003 2.72406 R14 2.86121 0.00000 0.00000 -0.00001 -0.00000 2.86120 R15 2.06322 -0.00000 -0.00000 -0.00000 -0.00001 2.06321 R16 2.06321 -0.00000 0.00000 -0.00001 -0.00000 2.06321 R17 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R18 2.06303 0.00000 -0.00000 0.00000 0.00000 2.06303 R19 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R20 2.06257 0.00000 0.00001 0.00001 0.00001 2.06258 R21 2.05786 -0.00000 -0.00001 0.00001 -0.00000 2.05786 R22 2.07531 -0.00000 -0.00000 -0.00001 -0.00001 2.07529 A1 2.07494 -0.00001 -0.00004 -0.00001 -0.00005 2.07489 A2 2.15577 0.00001 0.00007 -0.00001 0.00006 2.15583 A3 2.05239 0.00000 -0.00003 0.00002 -0.00001 2.05238 A4 2.23471 0.00010 0.00007 0.00011 0.00018 2.23489 A5 2.03930 0.00020 -0.00002 -0.00007 -0.00009 2.03922 A6 2.00433 -0.00009 -0.00005 -0.00004 -0.00009 2.00424 A7 2.08091 -0.00031 0.00016 -0.00005 0.00011 2.08102 A8 2.05618 -0.00028 0.00008 0.00007 0.00015 2.05633 A9 2.00149 0.00128 0.00001 -0.00004 -0.00003 2.00146 A10 1.94895 0.00000 -0.00011 0.00011 -0.00001 1.94895 A11 1.92718 0.00001 0.00007 -0.00004 0.00004 1.92722 A12 1.90647 -0.00001 0.00006 -0.00007 -0.00002 1.90645 A13 1.89509 -0.00000 -0.00000 0.00003 0.00003 1.89512 A14 1.90049 0.00000 -0.00000 0.00001 0.00001 1.90050 A15 1.88435 -0.00000 -0.00001 -0.00005 -0.00006 1.88430 A16 2.21060 0.00000 0.00002 0.00001 0.00003 2.21063 A17 1.93565 0.00000 -0.00001 0.00000 -0.00001 1.93564 A18 2.13694 -0.00000 -0.00001 -0.00001 -0.00002 2.13691 A19 2.02310 -0.00000 -0.00002 0.00001 -0.00001 2.02309 A20 1.87953 -0.00000 -0.00000 -0.00001 -0.00002 1.87951 A21 1.90033 -0.00000 -0.00002 0.00000 -0.00002 1.90032 A22 1.90030 0.00000 0.00000 -0.00001 -0.00001 1.90029 A23 1.95300 0.00000 -0.00000 0.00001 0.00001 1.95301 A24 1.95295 0.00000 0.00002 -0.00000 0.00001 1.95297 A25 1.87676 0.00000 0.00000 0.00001 0.00001 1.87678 A26 1.91574 -0.00000 0.00001 -0.00000 0.00000 1.91575 A27 1.93787 -0.00000 -0.00001 0.00001 -0.00000 1.93786 A28 1.93787 0.00000 0.00001 -0.00000 0.00000 1.93787 A29 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A30 1.88989 -0.00000 -0.00000 0.00000 -0.00000 1.88989 A31 1.89122 -0.00000 -0.00000 0.00000 -0.00000 1.89122 A32 1.91337 0.00000 -0.00001 0.00001 -0.00000 1.91337 A33 1.91373 -0.00000 0.00003 -0.00003 0.00000 1.91373 A34 1.95847 0.00001 -0.00000 0.00005 0.00004 1.95852 A35 1.89023 -0.00000 -0.00002 -0.00000 -0.00002 1.89021 A36 1.89117 -0.00001 -0.00001 -0.00004 -0.00006 1.89112 A37 1.89549 0.00000 0.00002 0.00002 0.00004 1.89553 D1 -3.05519 -0.00127 0.00007 -0.00014 -0.00007 -3.05525 D2 -0.02540 0.00126 0.00004 -0.00013 -0.00009 -0.02549 D3 0.10048 -0.00127 -0.00000 0.00006 0.00006 0.10054 D4 3.13027 0.00127 -0.00003 0.00007 0.00004 3.13030 D5 -0.00250 0.00000 -0.00008 0.00009 0.00000 -0.00250 D6 3.13653 -0.00000 -0.00009 0.00006 -0.00002 3.13651 D7 3.12585 -0.00000 -0.00002 -0.00010 -0.00012 3.12573 D8 -0.01830 -0.00000 -0.00002 -0.00013 -0.00015 -0.01844 D9 -0.41888 0.00463 0.00000 0.00000 0.00000 -0.41888 D10 -2.97962 0.00295 -0.00046 0.00005 -0.00041 -2.98004 D11 2.83263 0.00213 0.00003 0.00000 0.00003 2.83266 D12 0.27189 0.00044 -0.00043 0.00005 -0.00038 0.27150 D13 -1.17424 -0.00058 -0.00096 -0.00009 -0.00106 -1.17529 D14 0.93611 -0.00058 -0.00099 -0.00001 -0.00100 0.93511 D15 3.00581 -0.00058 -0.00093 -0.00013 -0.00105 3.00475 D16 1.40388 0.00057 -0.00050 -0.00010 -0.00060 1.40328 D17 -2.76896 0.00058 -0.00053 -0.00001 -0.00054 -2.76950 D18 -0.69927 0.00058 -0.00046 -0.00014 -0.00060 -0.69986 D19 -2.65984 0.00056 0.00003 0.00018 0.00022 -2.65962 D20 -0.58685 0.00056 0.00002 0.00017 0.00019 -0.58666 D21 1.52110 0.00056 0.00006 0.00020 0.00026 1.52136 D22 1.03682 -0.00056 -0.00045 0.00023 -0.00022 1.03660 D23 3.10981 -0.00056 -0.00047 0.00022 -0.00025 3.10956 D24 -1.06543 -0.00056 -0.00042 0.00025 -0.00017 -1.06560 D25 -3.13623 0.00000 0.00003 0.00001 0.00003 -3.13620 D26 0.00293 -0.00000 0.00003 -0.00002 0.00001 0.00294 D27 3.14091 0.00000 0.00002 0.00001 0.00003 3.14094 D28 -1.02133 -0.00000 0.00000 0.00002 0.00002 -1.02130 D29 1.02004 -0.00000 -0.00000 0.00003 0.00003 1.02007 D30 -3.14154 -0.00000 -0.00002 0.00002 -0.00000 -3.14154 D31 -1.05257 -0.00000 -0.00003 0.00002 -0.00001 -1.05257 D32 1.05268 -0.00000 -0.00003 0.00002 -0.00001 1.05267 D33 1.05384 0.00000 0.00001 0.00002 0.00002 1.05386 D34 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D35 -1.03512 0.00000 -0.00000 0.00002 0.00002 -1.03510 D36 -1.05381 -0.00000 -0.00001 -0.00000 -0.00001 -1.05382 D37 1.03517 -0.00000 -0.00001 -0.00000 -0.00002 1.03515 D38 3.14041 -0.00000 -0.00002 0.00000 -0.00002 3.14040 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.036342D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207742 -0.095457 0.121446 2 6 0 1.007573 -0.199005 0.705172 3 7 0 1.293069 -0.358806 2.027978 4 6 0 0.323431 0.077240 3.022243 5 1 0 0.212720 1.169148 3.028645 6 1 0 -0.650758 -0.369432 2.824763 7 1 0 0.649421 -0.250155 4.009303 8 6 0 -0.287677 -0.037688 -1.332924 9 8 0 0.644434 -0.070470 -2.113149 10 8 0 -1.582030 0.058565 -1.744960 11 6 0 -1.786680 0.116116 -3.170710 12 6 0 -3.276928 0.218926 -3.417774 13 1 0 -3.471034 0.264785 -4.491981 14 1 0 -3.802120 -0.647660 -3.011528 15 1 0 -3.689424 1.118336 -2.956511 16 1 0 -1.247266 0.977025 -3.570587 17 1 0 -1.359430 -0.779858 -3.625378 18 1 0 -1.133095 -0.039740 0.676020 19 6 0 2.686063 -0.239530 2.442823 20 1 0 2.853691 -0.837130 3.340647 21 1 0 3.336349 -0.616438 1.654834 22 1 0 2.966624 0.799439 2.661616 23 1 0 1.865554 -0.258211 0.043320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352202 0.000000 3 N 2.440626 1.362666 0.000000 4 C 2.954081 2.431703 1.455643 0.000000 5 H 3.198097 2.811078 2.122059 1.097525 0.000000 6 H 2.753043 2.696622 2.100820 1.089753 1.776061 7 H 3.984230 3.323878 2.086082 1.089836 1.779556 8 C 1.457710 2.420234 3.727940 4.399335 4.553036 9 O 2.391703 2.844526 4.201523 5.147535 5.306702 10 O 2.322899 3.574288 4.761875 5.133942 5.219371 11 C 3.657334 4.788487 6.061085 6.542686 6.598370 12 C 4.695190 5.960730 7.132662 7.379464 7.391677 13 H 5.662381 6.876295 8.099100 8.420019 8.423049 14 H 4.800000 6.094940 7.172239 7.345206 7.476860 15 H 4.803043 6.099598 7.200855 7.275465 7.145027 16 H 3.982704 4.974883 6.291397 6.836820 6.761533 17 H 3.979130 4.969282 6.258872 6.910681 7.109593 18 H 1.080247 2.146782 2.795687 2.764040 2.967739 19 C 3.712635 2.416279 1.458340 2.453181 2.906026 20 H 4.503966 3.280409 2.094620 2.709182 3.331250 21 H 3.896573 2.549373 2.092989 3.380632 3.851329 22 H 4.162920 2.943203 2.131622 2.763710 2.802746 23 H 2.081141 1.085212 2.068024 3.371150 3.698835 6 7 8 9 10 6 H 0.000000 7 H 1.762903 0.000000 8 C 4.186674 5.427954 0.000000 9 O 5.113695 6.125090 1.216000 0.000000 10 O 4.683248 6.179500 1.361759 2.260388 0.000000 11 C 6.121418 7.590871 2.376577 2.657737 1.441511 12 C 6.797955 8.414138 3.653501 4.142810 2.386776 13 H 7.867079 9.461244 4.494986 4.765325 3.340208 14 H 6.638583 8.322637 3.942218 4.572972 2.651744 15 H 6.698512 8.319910 3.942627 4.572401 2.651807 16 H 6.562718 7.909369 2.637724 2.607662 2.070881 17 H 6.501921 7.912296 2.637199 2.608743 2.070863 18 H 2.226756 3.785817 2.179585 3.307570 2.464214 19 C 3.361120 2.569413 4.810420 4.995369 5.986903 20 H 3.572960 2.377067 5.687668 5.934010 6.807444 21 H 4.162544 3.591277 4.732358 4.662851 6.017032 22 H 3.805041 2.878774 5.219924 5.380305 6.376289 23 H 3.752415 4.148260 2.564972 2.485305 3.896681 11 12 13 14 15 11 C 0.000000 12 C 1.514084 0.000000 13 H 2.145906 1.092567 0.000000 14 H 2.161178 1.091711 1.770286 0.000000 15 H 2.161195 1.091721 1.770286 1.770443 0.000000 16 H 1.091803 2.172002 2.510259 3.078868 2.522141 17 H 1.091803 2.171973 2.510210 2.522107 3.078863 18 H 3.904970 4.628399 5.680399 4.592523 4.590342 19 C 7.186352 8.373413 9.287394 8.486049 8.464245 20 H 8.052297 9.185641 10.127509 9.202491 9.289263 21 H 7.075869 8.376432 9.214139 8.528402 8.581109 22 H 7.554922 8.733723 9.638634 8.949556 8.715964 23 H 4.879438 6.217069 7.022938 6.450294 6.461552 16 17 18 19 20 16 H 0.000000 17 H 1.761313 0.000000 18 H 4.368125 4.370472 0.000000 19 C 7.287810 7.313073 4.212775 0.000000 20 H 8.238577 8.141202 4.861124 1.091473 0.000000 21 H 7.131176 7.068075 4.611571 1.088972 1.767380 22 H 7.525208 7.793280 4.631901 1.098199 1.775442 23 H 4.927046 4.912432 3.072447 2.535981 3.490548 21 22 23 21 H 0.000000 22 H 1.776236 0.000000 23 H 2.211004 3.030916 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9353557 0.4807937 0.4338808 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7398635586 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.78D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000072 0.000123 0.000006 Rot= 1.000000 -0.000004 0.000001 -0.000018 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) = -479.923433903 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142736 0.005013714 0.000564570 2 6 -0.001183450 -0.010084869 -0.000953318 3 7 0.002831226 0.008892232 0.000455308 4 6 -0.001796073 -0.003825471 -0.000073755 5 1 -0.000001481 -0.000000507 0.000001524 6 1 -0.000001541 -0.000001812 -0.000000369 7 1 0.000000454 -0.000001262 -0.000001910 8 6 0.000003768 0.000002897 0.000005465 9 8 0.000001717 -0.000000119 -0.000001441 10 8 -0.000003438 -0.000000273 0.000000486 11 6 0.000000530 -0.000000051 -0.000002855 12 6 0.000000335 -0.000000075 0.000000222 13 1 0.000000212 -0.000000155 -0.000000339 14 1 0.000000412 -0.000000417 -0.000000330 15 1 -0.000000209 -0.000000321 -0.000000156 16 1 -0.000000172 0.000000318 0.000000785 17 1 0.000000390 0.000000337 -0.000000005 18 1 0.000000889 0.000000028 0.000000224 19 6 0.000003934 0.000001994 0.000004793 20 1 -0.000000950 0.000001149 -0.000000755 21 1 -0.000000961 0.000000263 -0.000000003 22 1 -0.000000444 0.000000014 0.000000901 23 1 0.000002116 0.000002386 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.010084869 RMS 0.001844109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004633994 RMS 0.000696651 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 29 out of 31 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 1 2 3 4 5 6 DE= -3.18D-08 DEPred=-3.04D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.24D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00161 0.00230 0.00241 0.00276 0.00759 Eigenvalues --- 0.00835 0.01902 0.02164 0.02465 0.03109 Eigenvalues --- 0.05324 0.05645 0.05686 0.05784 0.06671 Eigenvalues --- 0.06884 0.07237 0.07415 0.07814 0.10935 Eigenvalues --- 0.12108 0.12969 0.13611 0.13982 0.15562 Eigenvalues --- 0.15889 0.16012 0.16277 0.16599 0.17293 Eigenvalues --- 0.18311 0.19229 0.19976 0.20316 0.21625 Eigenvalues --- 0.22150 0.22775 0.25055 0.27572 0.28279 Eigenvalues --- 0.30385 0.32778 0.32895 0.33520 0.33708 Eigenvalues --- 0.34527 0.34555 0.34622 0.34653 0.34709 Eigenvalues --- 0.34817 0.34989 0.35236 0.35703 0.36076 Eigenvalues --- 0.36388 0.37427 0.38893 0.46140 0.49029 Eigenvalues --- 0.59628 0.891741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.79673218D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.09440 -0.10842 0.00772 0.00630 0.00000 Iteration 1 RMS(Cart)= 0.00005784 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55529 0.00001 0.00000 0.00001 0.00001 2.55530 R2 2.75467 -0.00000 -0.00000 -0.00001 -0.00001 2.75466 R3 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R4 2.57507 -0.00000 -0.00001 -0.00000 -0.00001 2.57506 R5 2.05075 0.00000 -0.00000 0.00000 0.00000 2.05076 R6 2.75077 -0.00000 0.00000 0.00000 0.00000 2.75077 R7 2.75586 0.00000 0.00000 0.00001 0.00001 2.75587 R8 2.07402 0.00000 -0.00000 -0.00000 -0.00000 2.07402 R9 2.05933 0.00000 -0.00000 0.00000 0.00000 2.05934 R10 2.05949 -0.00000 0.00000 -0.00000 -0.00000 2.05949 R11 2.29791 0.00000 0.00000 0.00000 0.00000 2.29791 R12 2.57335 0.00000 0.00000 0.00001 0.00001 2.57336 R13 2.72406 0.00000 0.00000 0.00000 0.00001 2.72407 R14 2.86120 0.00000 -0.00000 -0.00000 -0.00000 2.86120 R15 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R16 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R17 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R18 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R19 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R20 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R21 2.05786 -0.00000 0.00000 -0.00000 -0.00000 2.05786 R22 2.07529 -0.00000 -0.00000 -0.00000 -0.00000 2.07529 A1 2.07489 -0.00000 -0.00000 -0.00001 -0.00001 2.07488 A2 2.15583 0.00000 0.00000 -0.00000 0.00000 2.15583 A3 2.05238 0.00000 -0.00000 0.00001 0.00001 2.05239 A4 2.23489 0.00007 0.00002 0.00001 0.00003 2.23492 A5 2.03922 0.00021 -0.00001 -0.00000 -0.00001 2.03921 A6 2.00424 -0.00007 -0.00001 -0.00000 -0.00002 2.00423 A7 2.08102 -0.00031 0.00001 0.00000 0.00001 2.08102 A8 2.05633 -0.00029 0.00000 0.00000 0.00001 2.05633 A9 2.00146 0.00130 -0.00002 -0.00001 -0.00003 2.00143 A10 1.94895 0.00000 0.00000 0.00001 0.00002 1.94896 A11 1.92722 -0.00000 -0.00000 -0.00000 -0.00000 1.92722 A12 1.90645 -0.00000 -0.00000 -0.00001 -0.00001 1.90644 A13 1.89512 -0.00000 0.00000 0.00000 0.00001 1.89512 A14 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A15 1.88430 0.00000 -0.00000 -0.00000 -0.00001 1.88429 A16 2.21063 0.00000 0.00000 0.00000 0.00000 2.21063 A17 1.93564 -0.00000 -0.00000 -0.00000 -0.00000 1.93564 A18 2.13691 -0.00000 -0.00000 -0.00000 -0.00000 2.13691 A19 2.02309 -0.00000 -0.00000 -0.00000 -0.00000 2.02309 A20 1.87951 -0.00000 -0.00000 -0.00000 -0.00000 1.87951 A21 1.90032 -0.00000 -0.00000 -0.00000 -0.00000 1.90031 A22 1.90029 0.00000 -0.00000 -0.00000 -0.00000 1.90029 A23 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A24 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A25 1.87678 0.00000 0.00000 0.00000 0.00000 1.87678 A26 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A27 1.93786 -0.00000 -0.00000 -0.00000 -0.00000 1.93786 A28 1.93787 0.00000 0.00000 0.00000 0.00000 1.93788 A29 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A30 1.88989 -0.00000 -0.00000 0.00000 0.00000 1.88989 A31 1.89122 -0.00000 -0.00000 -0.00000 -0.00000 1.89122 A32 1.91337 -0.00000 -0.00000 -0.00001 -0.00001 1.91336 A33 1.91373 -0.00000 -0.00000 -0.00001 -0.00001 1.91372 A34 1.95852 0.00000 0.00000 -0.00000 0.00000 1.95852 A35 1.89021 0.00000 -0.00000 0.00001 0.00001 1.89022 A36 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A37 1.89553 0.00000 0.00000 0.00001 0.00001 1.89554 D1 -3.05525 -0.00127 -0.00001 -0.00005 -0.00006 -3.05531 D2 -0.02549 0.00126 -0.00001 0.00001 0.00000 -0.02549 D3 0.10054 -0.00127 0.00001 -0.00002 -0.00001 0.10054 D4 3.13030 0.00127 0.00001 0.00005 0.00005 3.13036 D5 -0.00250 0.00000 0.00001 0.00003 0.00003 -0.00247 D6 3.13651 0.00000 0.00000 0.00002 0.00003 3.13654 D7 3.12573 -0.00000 -0.00001 -0.00000 -0.00002 3.12572 D8 -0.01844 -0.00000 -0.00001 -0.00001 -0.00002 -0.01847 D9 -0.41888 0.00463 0.00000 0.00000 0.00000 -0.41888 D10 -2.98004 0.00295 0.00002 0.00001 0.00003 -2.98000 D11 2.83266 0.00213 0.00001 -0.00006 -0.00006 2.83260 D12 0.27150 0.00044 0.00003 -0.00005 -0.00003 0.27148 D13 -1.17529 -0.00057 -0.00012 0.00000 -0.00011 -1.17541 D14 0.93511 -0.00057 -0.00011 0.00001 -0.00010 0.93501 D15 3.00475 -0.00057 -0.00012 0.00000 -0.00012 3.00464 D16 1.40328 0.00057 -0.00013 -0.00000 -0.00013 1.40314 D17 -2.76950 0.00058 -0.00013 0.00001 -0.00012 -2.76962 D18 -0.69986 0.00057 -0.00013 -0.00000 -0.00014 -0.70000 D19 -2.65962 0.00056 -0.00003 -0.00002 -0.00005 -2.65968 D20 -0.58666 0.00056 -0.00003 -0.00002 -0.00006 -0.58671 D21 1.52136 0.00056 -0.00003 -0.00002 -0.00005 1.52131 D22 1.03660 -0.00056 -0.00002 -0.00002 -0.00003 1.03656 D23 3.10956 -0.00056 -0.00002 -0.00002 -0.00004 3.10953 D24 -1.06560 -0.00056 -0.00001 -0.00001 -0.00003 -1.06563 D25 -3.13620 0.00000 0.00000 -0.00000 -0.00000 -3.13620 D26 0.00294 -0.00000 -0.00000 -0.00001 -0.00001 0.00293 D27 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14095 D28 -1.02130 -0.00000 0.00000 -0.00000 0.00000 -1.02130 D29 1.02007 0.00000 0.00000 -0.00000 0.00000 1.02008 D30 -3.14154 -0.00000 0.00000 0.00002 0.00002 -3.14152 D31 -1.05257 -0.00000 0.00000 0.00002 0.00002 -1.05255 D32 1.05267 -0.00000 0.00000 0.00002 0.00002 1.05269 D33 1.05386 0.00000 0.00000 0.00002 0.00003 1.05389 D34 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14032 D35 -1.03510 0.00000 0.00000 0.00002 0.00002 -1.03508 D36 -1.05382 -0.00000 0.00000 0.00002 0.00002 -1.05380 D37 1.03515 -0.00000 0.00000 0.00002 0.00002 1.03517 D38 3.14040 -0.00000 0.00000 0.00001 0.00002 3.14041 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.344385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4577 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4556 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4583 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0898 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R11 R(8,9) 1.216 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3618 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4415 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0915 -DE/DX = 0.0 ! ! R21 R(19,21) 1.089 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8826 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.5199 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.5927 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0495 -DE/DX = 0.0001 ! ! A5 A(1,2,23) 116.8384 -DE/DX = 0.0002 ! ! A6 A(3,2,23) 114.8347 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 119.2335 -DE/DX = -0.0003 ! ! A8 A(2,3,19) 117.8188 -DE/DX = -0.0003 ! ! A9 A(4,3,19) 114.6752 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 111.6664 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.4214 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.2317 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.5824 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.8905 -DE/DX = 0.0 ! ! A15 A(6,4,7) 107.9623 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6596 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9042 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.4361 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.9146 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6883 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8801 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8787 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8991 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8967 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5315 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7642 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0313 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.032 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2833 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2826 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3587 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.628 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.6485 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.2147 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3012 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.353 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.6056 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.0531 -DE/DX = -0.0013 ! ! D2 D(8,1,2,23) -1.4606 -DE/DX = 0.0013 ! ! D3 D(18,1,2,3) 5.7607 -DE/DX = -0.0013 ! ! D4 D(18,1,2,23) 179.3532 -DE/DX = 0.0013 ! ! D5 D(2,1,8,9) -0.1431 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.7088 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.0913 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -1.0567 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.9999 -DE/DX = 0.0046 ! ! D10 D(1,2,3,19) -170.7435 -DE/DX = 0.0029 ! ! D11 D(23,2,3,4) 162.2996 -DE/DX = 0.0021 ! ! D12 D(23,2,3,19) 15.5559 -DE/DX = 0.0004 ! ! D13 D(2,3,4,5) -67.3393 -DE/DX = -0.0006 ! ! D14 D(2,3,4,6) 53.578 -DE/DX = -0.0006 ! ! D15 D(2,3,4,7) 172.1596 -DE/DX = -0.0006 ! ! D16 D(19,3,4,5) 80.4018 -DE/DX = 0.0006 ! ! D17 D(19,3,4,6) -158.6809 -DE/DX = 0.0006 ! ! D18 D(19,3,4,7) -40.0992 -DE/DX = 0.0006 ! ! D19 D(2,3,19,20) -152.3852 -DE/DX = 0.0006 ! ! D20 D(2,3,19,21) -33.6131 -DE/DX = 0.0006 ! ! D21 D(2,3,19,22) 87.1675 -DE/DX = 0.0006 ! ! D22 D(4,3,19,20) 59.3927 -DE/DX = -0.0006 ! ! D23 D(4,3,19,21) 178.1649 -DE/DX = -0.0006 ! ! D24 D(4,3,19,22) -61.0545 -DE/DX = -0.0006 ! ! D25 D(1,8,10,11) -179.6908 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.1685 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.9629 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.5165 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.4459 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -179.9973 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3079 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.3138 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.382 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9287 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.307 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3796 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3097 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04017548 RMS(Int)= 0.01572611 Iteration 2 RMS(Cart)= 0.00222568 RMS(Int)= 0.01570233 Iteration 3 RMS(Cart)= 0.00002853 RMS(Int)= 0.01570233 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.01570233 Iteration 1 RMS(Cart)= 0.02284204 RMS(Int)= 0.00859014 Iteration 2 RMS(Cart)= 0.01249194 RMS(Int)= 0.00959491 Iteration 3 RMS(Cart)= 0.00684963 RMS(Int)= 0.01084408 Iteration 4 RMS(Cart)= 0.00376055 RMS(Int)= 0.01167410 Iteration 5 RMS(Cart)= 0.00206591 RMS(Int)= 0.01216398 Iteration 6 RMS(Cart)= 0.00113532 RMS(Int)= 0.01244209 Iteration 7 RMS(Cart)= 0.00062402 RMS(Int)= 0.01259743 Iteration 8 RMS(Cart)= 0.00034302 RMS(Int)= 0.01268355 Iteration 9 RMS(Cart)= 0.00018857 RMS(Int)= 0.01273110 Iteration 10 RMS(Cart)= 0.00010366 RMS(Int)= 0.01275731 Iteration 11 RMS(Cart)= 0.00005699 RMS(Int)= 0.01277173 Iteration 12 RMS(Cart)= 0.00003133 RMS(Int)= 0.01277967 Iteration 13 RMS(Cart)= 0.00001722 RMS(Int)= 0.01278403 Iteration 14 RMS(Cart)= 0.00000947 RMS(Int)= 0.01278643 Iteration 15 RMS(Cart)= 0.00000521 RMS(Int)= 0.01278775 Iteration 16 RMS(Cart)= 0.00000286 RMS(Int)= 0.01278848 Iteration 17 RMS(Cart)= 0.00000157 RMS(Int)= 0.01278888 Iteration 18 RMS(Cart)= 0.00000086 RMS(Int)= 0.01278910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192895 -0.113458 0.132104 2 6 0 1.018301 -0.275630 0.711307 3 7 0 1.311978 -0.352413 2.039960 4 6 0 0.278207 0.008455 2.999617 5 1 0 0.060129 1.084342 2.975606 6 1 0 -0.642169 -0.537338 2.790563 7 1 0 0.609412 -0.262142 4.002178 8 6 0 -0.280372 -0.093881 -1.322889 9 8 0 0.641940 -0.208127 -2.107452 10 8 0 -1.569572 0.071082 -1.729788 11 6 0 -1.781327 0.099105 -3.155418 12 6 0 -3.264372 0.287778 -3.396425 13 1 0 -3.463609 0.313865 -4.470372 14 1 0 -3.839609 -0.531947 -2.961140 15 1 0 -3.616333 1.224740 -2.959870 16 1 0 -1.192198 0.912475 -3.584228 17 1 0 -1.414371 -0.835148 -3.585588 18 1 0 -1.108774 0.016580 0.690388 19 6 0 2.703861 -0.146953 2.424605 20 1 0 2.918720 -0.706761 3.336801 21 1 0 3.359544 -0.513427 1.636160 22 1 0 2.932499 0.911840 2.606562 23 1 0 1.875754 -0.353037 0.050625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352321 0.000000 3 N 2.441650 1.362887 0.000000 4 C 2.908511 2.421736 1.455971 0.000000 5 H 3.095844 2.809745 2.122928 1.098030 0.000000 6 H 2.729272 2.673753 2.101498 1.090268 1.776882 7 H 3.955158 3.316203 2.086156 1.089976 1.780051 8 C 1.457751 2.420235 3.729768 4.359649 4.470034 9 O 2.391971 2.844576 4.203665 5.124585 5.276975 10 O 2.322916 3.574387 4.763788 5.077941 5.081668 11 C 3.657335 4.788518 6.063362 6.491098 6.476967 12 C 4.695261 5.960887 7.134921 7.316915 7.231154 13 H 5.662417 6.876396 8.101517 8.360335 8.273630 14 H 4.800189 6.095232 7.182067 7.264921 7.284593 15 H 4.803229 6.099876 7.195413 7.222346 6.983263 16 H 3.982746 4.974889 6.285088 6.806347 6.680515 17 H 3.979205 4.969332 6.269992 6.851380 6.993415 18 H 1.080475 2.147154 2.795987 2.693756 2.780049 19 C 3.694303 2.406878 1.458597 2.497717 2.967997 20 H 4.506023 3.269661 2.094989 2.756363 3.392647 21 H 3.878400 2.528502 2.093205 3.409695 3.902964 22 H 4.116099 2.943847 2.132009 2.831230 2.901114 23 H 2.084069 1.085227 2.067679 3.373335 3.730692 6 7 8 9 10 6 H 0.000000 7 H 1.763576 0.000000 8 C 4.153076 5.401515 0.000000 9 O 5.074236 6.109956 1.216245 0.000000 10 O 4.654442 6.141209 1.361917 2.260835 0.000000 11 C 6.087481 7.554953 2.376610 2.657978 1.441543 12 C 6.770198 8.369465 3.653693 4.143265 2.386835 13 H 7.836214 9.418354 4.495098 4.765648 3.340227 14 H 6.580710 8.267671 3.942580 4.573612 2.651969 15 H 6.709549 8.278759 3.942982 4.573032 2.652029 16 H 6.560675 7.885371 2.637771 2.607811 2.071063 17 H 6.429641 7.873895 2.637278 2.608918 2.071071 18 H 2.221550 3.741364 2.179847 3.308081 2.464256 19 C 3.388546 2.624638 4.790842 4.979438 5.963955 20 H 3.606523 2.444037 5.685290 5.922184 6.813232 21 H 4.164965 3.636539 4.709668 4.636077 5.997287 22 H 3.861635 2.953424 5.174418 5.359377 6.307096 23 H 3.725743 4.150501 2.569549 2.490099 3.901285 11 12 13 14 15 11 C 0.000000 12 C 1.514299 0.000000 13 H 2.145996 1.092584 0.000000 14 H 2.161595 1.091934 1.770467 0.000000 15 H 2.161606 1.091949 1.770490 1.770819 0.000000 16 H 1.092027 2.172423 2.510556 3.079509 2.522651 17 H 1.092032 2.172384 2.510469 2.522627 3.079497 18 H 3.905042 4.628411 5.680411 4.592603 4.590412 19 C 7.163387 8.348244 9.262330 8.483600 8.415401 20 H 8.055357 9.195437 10.135470 9.239569 9.278237 21 H 7.054287 8.357338 9.193996 8.541857 8.532736 22 H 7.488732 8.650232 9.557760 8.885116 8.600598 23 H 4.884403 6.222033 7.028014 6.462826 6.458753 16 17 18 19 20 16 H 0.000000 17 H 1.761689 0.000000 18 H 4.368287 4.370674 0.000000 19 C 7.239319 7.318187 4.191711 0.000000 20 H 8.211103 8.167719 4.873134 1.091628 0.000000 21 H 7.071351 7.082402 4.597963 1.088977 1.767452 22 H 7.439020 7.764661 4.561261 1.098374 1.775755 23 H 4.921992 4.927413 3.074625 2.522699 3.465812 21 22 23 21 H 0.000000 22 H 1.776354 0.000000 23 H 2.177448 3.041289 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697174 0.4848512 0.4365111 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1247114387 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.48D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.008797 -0.027178 0.007094 Rot= 0.999970 0.004523 -0.000465 0.006341 Ang= 0.89 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) = -479.924447535 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523737 0.001228107 -0.000035418 2 6 0.000350656 0.000589157 0.001211095 3 7 -0.001206974 0.003239071 -0.007967028 4 6 0.004219739 -0.001690999 0.002173177 5 1 -0.000200551 -0.000239051 0.000062912 6 1 0.000776946 -0.000258079 -0.000609261 7 1 0.000182081 0.000306234 0.000239513 8 6 0.000019732 -0.001278356 0.000029358 9 8 -0.000281227 0.000268470 0.000142116 10 8 0.000096950 0.000171655 -0.000170292 11 6 0.000020544 0.000159217 -0.000015912 12 6 0.000001920 0.000006926 0.000058671 13 1 -0.000015216 0.000000324 0.000009506 14 1 0.000085828 0.000106519 -0.000047923 15 1 0.000055215 -0.000127559 -0.000052536 16 1 -0.000104874 -0.000111727 0.000010690 17 1 -0.000043540 0.000118322 0.000076146 18 1 0.000243447 -0.000244756 -0.000305663 19 6 -0.002669630 -0.000165512 0.005213163 20 1 0.000403560 0.000194950 0.000330438 21 1 -0.000624630 -0.000008469 -0.000030364 22 1 -0.000155788 -0.000255544 -0.000238199 23 1 -0.000630451 -0.002008903 -0.000084190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967028 RMS 0.001462986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007799222 RMS 0.001167932 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00161 0.00229 0.00241 0.00276 0.00758 Eigenvalues --- 0.00834 0.01902 0.02165 0.02454 0.03098 Eigenvalues --- 0.05323 0.05645 0.05685 0.05785 0.06671 Eigenvalues --- 0.06884 0.07234 0.07416 0.07809 0.10935 Eigenvalues --- 0.12165 0.12968 0.13610 0.14036 0.15527 Eigenvalues --- 0.15890 0.16012 0.16278 0.16609 0.17264 Eigenvalues --- 0.18307 0.19234 0.19983 0.20346 0.21596 Eigenvalues --- 0.22239 0.22784 0.25072 0.27600 0.28283 Eigenvalues --- 0.30392 0.32798 0.32903 0.33564 0.33707 Eigenvalues --- 0.34527 0.34555 0.34622 0.34653 0.34709 Eigenvalues --- 0.34818 0.34989 0.35236 0.35706 0.36080 Eigenvalues --- 0.36397 0.37447 0.38921 0.46131 0.49022 Eigenvalues --- 0.59644 0.891741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.82209539D-04 EMin= 1.60979174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03162998 RMS(Int)= 0.00068749 Iteration 2 RMS(Cart)= 0.00098054 RMS(Int)= 0.00019081 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019081 Iteration 1 RMS(Cart)= 0.00013625 RMS(Int)= 0.00005199 Iteration 2 RMS(Cart)= 0.00007493 RMS(Int)= 0.00005807 Iteration 3 RMS(Cart)= 0.00004121 RMS(Int)= 0.00006565 Iteration 4 RMS(Cart)= 0.00002266 RMS(Int)= 0.00007070 Iteration 5 RMS(Cart)= 0.00001246 RMS(Int)= 0.00007369 Iteration 6 RMS(Cart)= 0.00000685 RMS(Int)= 0.00007538 Iteration 7 RMS(Cart)= 0.00000377 RMS(Int)= 0.00007633 Iteration 8 RMS(Cart)= 0.00000207 RMS(Int)= 0.00007685 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00007714 Iteration 10 RMS(Cart)= 0.00000063 RMS(Int)= 0.00007730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55552 0.00056 0.00000 0.00300 0.00300 2.55852 R2 2.75475 -0.00004 0.00000 -0.00206 -0.00206 2.75269 R3 2.04180 -0.00039 0.00000 -0.00084 -0.00084 2.04096 R4 2.57548 -0.00071 0.00000 -0.01056 -0.01056 2.56492 R5 2.05078 -0.00030 0.00000 -0.00029 -0.00029 2.05049 R6 2.75139 -0.00277 0.00000 -0.00719 -0.00719 2.74420 R7 2.75635 -0.00155 0.00000 -0.00544 -0.00544 2.75090 R8 2.07498 -0.00020 0.00000 -0.00045 -0.00045 2.07452 R9 2.06031 -0.00041 0.00000 0.00083 0.00083 2.06114 R10 2.05976 0.00020 0.00000 -0.00049 -0.00049 2.05927 R11 2.29837 -0.00033 0.00000 0.00010 0.00010 2.29847 R12 2.57365 -0.00001 0.00000 0.00101 0.00101 2.57466 R13 2.72412 -0.00004 0.00000 -0.00036 -0.00036 2.72376 R14 2.86161 -0.00012 0.00000 -0.00034 -0.00034 2.86127 R15 2.06363 -0.00014 0.00000 -0.00040 -0.00040 2.06323 R16 2.06364 -0.00015 0.00000 -0.00043 -0.00043 2.06321 R17 2.06468 -0.00001 0.00000 -0.00002 -0.00002 2.06466 R18 2.06346 -0.00014 0.00000 -0.00038 -0.00038 2.06308 R19 2.06349 -0.00015 0.00000 -0.00042 -0.00042 2.06307 R20 2.06288 0.00026 0.00000 0.00025 0.00025 2.06313 R21 2.05787 -0.00035 0.00000 0.00028 0.00028 2.05815 R22 2.07563 -0.00032 0.00000 -0.00106 -0.00106 2.07457 A1 2.07470 -0.00002 0.00000 -0.00022 -0.00022 2.07448 A2 2.15595 0.00013 0.00000 -0.00142 -0.00142 2.15454 A3 2.05245 -0.00011 0.00000 0.00167 0.00167 2.05411 A4 2.23610 0.00004 0.00000 -0.00212 -0.00261 2.23349 A5 2.04369 -0.00028 0.00000 0.00192 0.00142 2.04511 A6 2.00339 0.00024 0.00000 0.00037 -0.00010 2.00329 A7 2.06644 0.00318 0.00000 0.02210 0.02198 2.08843 A8 2.04292 0.00490 0.00000 0.03310 0.03304 2.07595 A9 2.05875 -0.00780 0.00000 -0.03398 -0.03479 2.02396 A10 1.94922 0.00053 0.00000 0.00353 0.00353 1.95275 A11 1.92722 -0.00147 0.00000 -0.00483 -0.00482 1.92239 A12 1.90601 0.00025 0.00000 0.00086 0.00086 1.90687 A13 1.89511 0.00035 0.00000 -0.00205 -0.00205 1.89306 A14 1.90045 -0.00019 0.00000 -0.00141 -0.00141 1.89904 A15 1.88452 0.00054 0.00000 0.00396 0.00396 1.88848 A16 2.21066 0.00003 0.00000 0.00030 0.00030 2.21095 A17 1.93546 0.00015 0.00000 0.00075 0.00075 1.93621 A18 2.13707 -0.00018 0.00000 -0.00104 -0.00104 2.13602 A19 2.02292 0.00003 0.00000 -0.00000 -0.00000 2.02292 A20 1.87935 0.00004 0.00000 -0.00002 -0.00002 1.87933 A21 1.90030 0.00003 0.00000 0.00040 0.00040 1.90069 A22 1.90030 -0.00004 0.00000 0.00014 0.00014 1.90044 A23 1.95309 -0.00005 0.00000 -0.00024 -0.00024 1.95285 A24 1.95303 0.00000 0.00000 -0.00019 -0.00019 1.95284 A25 1.87680 0.00001 0.00000 -0.00006 -0.00006 1.87674 A26 1.91559 0.00003 0.00000 0.00024 0.00024 1.91583 A27 1.93794 -0.00002 0.00000 -0.00007 -0.00007 1.93787 A28 1.93794 -0.00002 0.00000 -0.00011 -0.00011 1.93783 A29 1.88988 -0.00000 0.00000 0.00001 0.00001 1.88989 A30 1.88989 -0.00000 0.00000 0.00003 0.00003 1.88992 A31 1.89123 0.00001 0.00000 -0.00010 -0.00010 1.89113 A32 1.91341 0.00088 0.00000 0.00413 0.00413 1.91754 A33 1.91371 -0.00086 0.00000 -0.00106 -0.00107 1.91265 A34 1.95855 -0.00023 0.00000 -0.00251 -0.00251 1.95604 A35 1.89012 0.00013 0.00000 0.00183 0.00182 1.89194 A36 1.89119 -0.00017 0.00000 -0.00015 -0.00014 1.89104 A37 1.89548 0.00027 0.00000 -0.00213 -0.00214 1.89334 D1 -3.11306 0.00082 0.00000 0.03690 0.03709 -3.07597 D2 0.03227 -0.00018 0.00000 -0.02448 -0.02468 0.00759 D3 0.04279 0.00054 0.00000 0.03432 0.03451 0.07730 D4 -3.09506 -0.00046 0.00000 -0.02706 -0.02726 -3.12232 D5 -0.00247 -0.00029 0.00000 0.00761 0.00761 0.00515 D6 3.13654 0.00022 0.00000 0.01206 0.01206 -3.13459 D7 3.12572 -0.00003 0.00000 0.01002 0.01002 3.13573 D8 -0.01847 0.00049 0.00000 0.01446 0.01446 -0.00400 D9 -0.20944 -0.00022 0.00000 0.00000 0.00000 -0.20944 D10 -2.84464 0.00149 0.00000 -0.03319 -0.03430 -2.87894 D11 2.92848 0.00075 0.00000 0.06019 0.06053 2.98901 D12 0.29328 0.00246 0.00000 0.02700 0.02623 0.31951 D13 -1.20153 -0.00065 0.00000 -0.00101 -0.00068 -1.20221 D14 0.90904 -0.00086 0.00000 -0.00456 -0.00422 0.90483 D15 2.97869 -0.00092 0.00000 -0.00207 -0.00174 2.97695 D16 1.42907 0.00134 0.00000 0.05213 0.05179 1.48086 D17 -2.74354 0.00113 0.00000 0.04859 0.04825 -2.69529 D18 -0.67390 0.00107 0.00000 0.05107 0.05073 -0.62317 D19 -2.63420 0.00066 0.00000 0.03375 0.03349 -2.60071 D20 -0.56133 0.00083 0.00000 0.03783 0.03757 -0.52376 D21 1.54665 0.00043 0.00000 0.03275 0.03249 1.57914 D22 1.01151 -0.00087 0.00000 -0.01581 -0.01555 0.99596 D23 3.08438 -0.00070 0.00000 -0.01172 -0.01146 3.07291 D24 -1.09083 -0.00110 0.00000 -0.01681 -0.01654 -1.10737 D25 -3.13620 -0.00038 0.00000 -0.00608 -0.00607 3.14092 D26 0.00294 0.00011 0.00000 -0.00185 -0.00185 0.00108 D27 3.14095 0.00000 0.00000 -0.00127 -0.00127 3.13968 D28 -1.02131 -0.00001 0.00000 -0.00134 -0.00134 -1.02265 D29 1.02009 -0.00000 0.00000 -0.00111 -0.00111 1.01898 D30 -3.14152 0.00002 0.00000 0.00012 0.00012 -3.14140 D31 -1.05262 0.00003 0.00000 0.00025 0.00025 -1.05237 D32 1.05274 0.00001 0.00000 0.00000 0.00000 1.05274 D33 1.05396 -0.00002 0.00000 -0.00021 -0.00021 1.05375 D34 -3.14032 -0.00001 0.00000 -0.00008 -0.00008 -3.14041 D35 -1.03496 -0.00003 0.00000 -0.00033 -0.00033 -1.03529 D36 -1.05385 0.00000 0.00000 0.00017 0.00017 -1.05369 D37 1.03505 0.00001 0.00000 0.00029 0.00029 1.03534 D38 3.14041 -0.00001 0.00000 0.00005 0.00005 3.14046 Item Value Threshold Converged? Maximum Force 0.007740 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.141628 0.001800 NO RMS Displacement 0.031498 0.001200 NO Predicted change in Energy=-5.010950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190020 -0.082507 0.119583 2 6 0 1.025581 -0.232842 0.696458 3 7 0 1.316965 -0.321855 2.019118 4 6 0 0.298938 0.002446 3.002600 5 1 0 0.061439 1.074225 3.007528 6 1 0 -0.616025 -0.553168 2.793360 7 1 0 0.651983 -0.283703 3.993037 8 6 0 -0.284452 -0.091995 -1.333985 9 8 0 0.632952 -0.228878 -2.120758 10 8 0 -1.573880 0.079561 -1.739220 11 6 0 -1.790241 0.088218 -3.164213 12 6 0 -3.272268 0.285973 -3.403051 13 1 0 -3.475246 0.297724 -4.476539 14 1 0 -3.852815 -0.521988 -2.953552 15 1 0 -3.614546 1.232128 -2.979370 16 1 0 -1.195994 0.889831 -3.607319 17 1 0 -1.433000 -0.855259 -3.581668 18 1 0 -1.102280 0.055867 0.680922 19 6 0 2.696857 -0.149659 2.449649 20 1 0 2.884426 -0.749013 3.342697 21 1 0 3.369729 -0.486233 1.662152 22 1 0 2.928993 0.897982 2.681509 23 1 0 1.877653 -0.346851 0.034370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353910 0.000000 3 N 2.436499 1.357298 0.000000 4 C 2.925421 2.429333 1.452167 0.000000 5 H 3.121136 2.824719 2.121872 1.097789 0.000000 6 H 2.748106 2.682252 2.095091 1.090708 1.775735 7 H 3.969017 3.318071 2.083270 1.089719 1.778747 8 C 1.456662 2.420479 3.722992 4.376669 4.508708 9 O 2.391199 2.844447 4.197033 5.139443 5.322032 10 O 2.323033 3.575937 4.758490 5.098849 5.118130 11 C 3.656934 4.789229 6.057211 6.511652 6.518536 12 C 4.695208 5.962101 7.129546 7.339364 7.268457 13 H 5.662298 6.877416 8.095846 8.382672 8.313986 14 H 4.801392 6.099584 7.175941 7.279274 7.307788 15 H 4.801994 6.098247 7.191630 7.253374 7.027144 16 H 3.980856 4.971748 6.280122 6.834713 6.735825 17 H 3.980126 4.973368 6.262238 6.862059 7.026647 18 H 1.080031 2.147414 2.790375 2.712279 2.793635 19 C 3.710496 2.423584 1.455716 2.465543 2.958808 20 H 4.503878 3.274801 2.095534 2.713873 3.377246 21 H 3.900555 2.547901 2.090044 3.386055 3.897415 22 H 4.153681 2.973578 2.127298 2.796833 2.891403 23 H 2.086243 1.085074 2.062576 3.380050 3.762680 6 7 8 9 10 6 H 0.000000 7 H 1.766261 0.000000 8 C 4.166244 5.412100 0.000000 9 O 5.080714 6.114070 1.216298 0.000000 10 O 4.675695 6.159968 1.362451 2.260711 0.000000 11 C 6.105967 7.571592 2.376891 2.657295 1.441350 12 C 6.793769 8.392043 3.653894 4.142474 2.386516 13 H 7.858155 9.439587 4.495409 4.764904 3.340015 14 H 6.595816 8.282819 3.942221 4.571824 2.651416 15 H 6.745578 8.313572 3.943364 4.573072 2.651546 16 H 6.586904 7.909337 2.638738 2.608911 2.071021 17 H 6.434259 7.877181 2.637009 2.606678 2.070833 18 H 2.251613 3.763357 2.179577 3.307797 2.465777 19 C 3.355017 2.565448 4.817407 5.015435 5.986515 20 H 3.548702 2.371341 5.687250 5.932033 6.810941 21 H 4.143711 3.586110 4.741866 4.676171 6.027331 22 H 3.832166 2.881191 5.237411 5.440899 6.363059 23 H 3.724650 4.144551 2.571389 2.491540 3.903912 11 12 13 14 15 11 C 0.000000 12 C 1.514118 0.000000 13 H 2.146005 1.092573 0.000000 14 H 2.161236 1.091735 1.770304 0.000000 15 H 2.161200 1.091727 1.770319 1.770413 0.000000 16 H 1.091813 2.171931 2.510204 3.078854 2.522078 17 H 1.091805 2.171916 2.510166 2.522123 3.078812 18 H 3.906328 4.630403 5.682330 4.594427 4.592691 19 C 7.190693 8.371040 9.288008 8.498907 8.439039 20 H 8.055641 9.191365 10.133191 9.224138 9.280630 21 H 7.088658 8.388605 9.227773 8.571531 8.560174 22 H 7.556411 8.709309 9.623525 8.931022 8.658816 23 H 4.886068 6.223986 7.029744 6.465030 6.460653 16 17 18 19 20 16 H 0.000000 17 H 1.761297 0.000000 18 H 4.369587 4.371407 0.000000 19 C 7.274729 7.343730 4.195721 0.000000 20 H 8.224254 8.160778 4.860731 1.091761 0.000000 21 H 7.106806 7.120395 4.610374 1.089124 1.768843 22 H 7.520966 7.831234 4.578501 1.097815 1.775317 23 H 4.923269 4.928958 3.075746 2.558037 3.481431 21 22 23 21 H 0.000000 22 H 1.774652 0.000000 23 H 2.212553 3.108419 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9104119 0.4824034 0.4348040 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.0136312027 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.40D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000526 0.010327 -0.010526 Rot= 0.999999 0.001392 -0.000416 0.000612 Ang= 0.18 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 Symmetry not 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) = -479.924949576 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540495 0.001910385 0.000375221 2 6 -0.000641390 -0.004000927 -0.000838614 3 7 0.000979073 0.004104058 0.000537964 4 6 -0.000894293 -0.001760679 0.000073800 5 1 -0.000020406 -0.000024082 0.000063797 6 1 0.000090604 0.000062948 0.000075786 7 1 -0.000013597 0.000058493 0.000031994 8 6 -0.000104884 -0.000084609 -0.000140454 9 8 -0.000038148 0.000017913 0.000035602 10 8 0.000120419 0.000006921 -0.000005132 11 6 -0.000012412 -0.000021458 0.000083336 12 6 -0.000007559 0.000004155 -0.000018559 13 1 -0.000007451 0.000002392 -0.000006443 14 1 0.000010355 0.000002805 -0.000001763 15 1 -0.000003529 0.000001985 -0.000000008 16 1 0.000002728 0.000006583 -0.000002776 17 1 0.000010374 -0.000002147 -0.000013155 18 1 -0.000022107 -0.000021298 -0.000013849 19 6 0.000053890 -0.000316715 -0.000067001 20 1 0.000002610 -0.000031487 -0.000013318 21 1 0.000038981 0.000030626 -0.000012199 22 1 -0.000007113 0.000021848 -0.000032407 23 1 -0.000076639 0.000032292 -0.000111822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104058 RMS 0.000793327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795028 RMS 0.000288815 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 30 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-04 DEPred=-5.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D+00 4.7386D-01 Trust test= 1.00D+00 RLast= 1.58D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00230 0.00241 0.00276 0.00761 Eigenvalues --- 0.00811 0.01906 0.02165 0.02476 0.03106 Eigenvalues --- 0.05325 0.05646 0.05686 0.05783 0.06669 Eigenvalues --- 0.06881 0.07239 0.07416 0.07802 0.10932 Eigenvalues --- 0.12141 0.12969 0.13610 0.14013 0.15526 Eigenvalues --- 0.15892 0.16011 0.16277 0.16588 0.17211 Eigenvalues --- 0.18308 0.19245 0.19981 0.20391 0.21610 Eigenvalues --- 0.22512 0.22791 0.25169 0.27608 0.28287 Eigenvalues --- 0.30402 0.32812 0.33045 0.33580 0.33711 Eigenvalues --- 0.34527 0.34556 0.34625 0.34657 0.34721 Eigenvalues --- 0.34822 0.34997 0.35238 0.35706 0.36097 Eigenvalues --- 0.36438 0.37519 0.39020 0.46160 0.49012 Eigenvalues --- 0.59689 0.891701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44436010D-05 EMin= 1.60814350D-03 Quartic linear search produced a step of 0.01253. Iteration 1 RMS(Cart)= 0.00938353 RMS(Int)= 0.00005513 Iteration 2 RMS(Cart)= 0.00007788 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55852 -0.00036 0.00004 -0.00022 -0.00019 2.55833 R2 2.75269 0.00007 -0.00003 -0.00019 -0.00021 2.75248 R3 2.04096 0.00001 -0.00001 0.00004 0.00003 2.04099 R4 2.56492 0.00055 -0.00013 0.00014 0.00001 2.56493 R5 2.05049 0.00000 -0.00000 -0.00005 -0.00005 2.05044 R6 2.74420 0.00038 -0.00009 0.00044 0.00035 2.74455 R7 2.75090 0.00001 -0.00007 -0.00060 -0.00067 2.75023 R8 2.07452 -0.00002 -0.00001 -0.00018 -0.00019 2.07433 R9 2.06114 -0.00012 0.00001 0.00001 0.00002 2.06116 R10 2.05927 0.00001 -0.00001 -0.00021 -0.00022 2.05905 R11 2.29847 -0.00005 0.00000 0.00010 0.00010 2.29857 R12 2.57466 -0.00012 0.00001 -0.00003 -0.00002 2.57464 R13 2.72376 -0.00004 -0.00000 -0.00001 -0.00001 2.72374 R14 2.86127 0.00001 -0.00000 0.00003 0.00003 2.86130 R15 2.06323 0.00001 -0.00001 0.00001 0.00001 2.06324 R16 2.06321 0.00001 -0.00001 0.00001 0.00000 2.06322 R17 2.06466 0.00001 -0.00000 0.00003 0.00003 2.06469 R18 2.06308 -0.00001 -0.00000 -0.00002 -0.00002 2.06306 R19 2.06307 0.00000 -0.00001 0.00001 0.00000 2.06307 R20 2.06313 0.00001 0.00000 0.00011 0.00011 2.06324 R21 2.05815 0.00002 0.00000 -0.00003 -0.00003 2.05812 R22 2.07457 0.00001 -0.00001 0.00002 0.00001 2.07458 A1 2.07448 0.00001 -0.00000 0.00001 0.00001 2.07449 A2 2.15454 0.00002 -0.00002 -0.00005 -0.00006 2.15447 A3 2.05411 -0.00003 0.00002 0.00005 0.00007 2.05418 A4 2.23349 -0.00018 -0.00003 -0.00160 -0.00164 2.23184 A5 2.04511 -0.00000 0.00002 0.00002 0.00003 2.04514 A6 2.00329 0.00023 -0.00000 0.00160 0.00159 2.00488 A7 2.08843 -0.00006 0.00028 0.00114 0.00137 2.08980 A8 2.07595 -0.00030 0.00041 0.00217 0.00254 2.07850 A9 2.02396 0.00063 -0.00044 0.00333 0.00284 2.02680 A10 1.95275 0.00007 0.00004 0.00035 0.00039 1.95315 A11 1.92239 0.00006 -0.00006 0.00058 0.00052 1.92291 A12 1.90687 0.00003 0.00001 -0.00014 -0.00013 1.90675 A13 1.89306 -0.00004 -0.00003 -0.00031 -0.00034 1.89272 A14 1.89904 -0.00008 -0.00002 -0.00046 -0.00048 1.89856 A15 1.88848 -0.00004 0.00005 -0.00004 0.00001 1.88849 A16 2.21095 -0.00001 0.00000 -0.00001 -0.00000 2.21095 A17 1.93621 0.00001 0.00001 0.00013 0.00014 1.93635 A18 2.13602 -0.00000 -0.00001 -0.00013 -0.00014 2.13588 A19 2.02292 -0.00001 -0.00000 -0.00011 -0.00011 2.02281 A20 1.87933 0.00003 -0.00000 0.00011 0.00011 1.87944 A21 1.90069 -0.00001 0.00000 -0.00015 -0.00014 1.90055 A22 1.90044 -0.00001 0.00000 0.00008 0.00008 1.90052 A23 1.95285 -0.00001 -0.00000 -0.00007 -0.00008 1.95278 A24 1.95284 -0.00000 -0.00000 0.00007 0.00007 1.95291 A25 1.87674 -0.00000 -0.00000 -0.00005 -0.00005 1.87669 A26 1.91583 0.00001 0.00000 0.00013 0.00013 1.91596 A27 1.93787 -0.00001 -0.00000 -0.00009 -0.00009 1.93779 A28 1.93783 0.00000 -0.00000 0.00000 -0.00000 1.93783 A29 1.88989 0.00000 0.00000 -0.00001 -0.00001 1.88988 A30 1.88992 -0.00001 0.00000 -0.00002 -0.00002 1.88990 A31 1.89113 0.00000 -0.00000 -0.00001 -0.00001 1.89112 A32 1.91754 -0.00000 0.00005 0.00044 0.00049 1.91803 A33 1.91265 0.00004 -0.00001 0.00002 0.00000 1.91265 A34 1.95604 -0.00004 -0.00003 -0.00001 -0.00004 1.95600 A35 1.89194 -0.00001 0.00002 -0.00016 -0.00013 1.89181 A36 1.89104 0.00004 -0.00000 0.00016 0.00015 1.89120 A37 1.89334 -0.00003 -0.00003 -0.00046 -0.00048 1.89286 D1 -3.07597 -0.00043 0.00046 -0.00027 0.00019 -3.07578 D2 0.00759 0.00051 -0.00031 0.00006 -0.00025 0.00734 D3 0.07730 -0.00047 0.00043 -0.00184 -0.00141 0.07589 D4 -3.12232 0.00047 -0.00034 -0.00151 -0.00185 -3.12418 D5 0.00515 -0.00003 0.00010 -0.00059 -0.00049 0.00465 D6 -3.13459 0.00000 0.00015 -0.00063 -0.00048 -3.13507 D7 3.13573 0.00001 0.00013 0.00089 0.00102 3.13675 D8 -0.00400 0.00004 0.00018 0.00085 0.00103 -0.00298 D9 -0.20944 0.00180 0.00000 0.00000 -0.00000 -0.20944 D10 -2.87894 0.00099 -0.00043 -0.01639 -0.01684 -2.89578 D11 2.98901 0.00089 0.00076 -0.00028 0.00048 2.98949 D12 0.31951 0.00008 0.00033 -0.01668 -0.01636 0.30315 D13 -1.20221 -0.00028 -0.00001 0.00845 0.00845 -1.19376 D14 0.90483 -0.00025 -0.00005 0.00869 0.00864 0.91346 D15 2.97695 -0.00024 -0.00002 0.00890 0.00888 2.98583 D16 1.48086 0.00026 0.00065 0.02409 0.02474 1.50560 D17 -2.69529 0.00030 0.00060 0.02433 0.02493 -2.67036 D18 -0.62317 0.00030 0.00064 0.02454 0.02517 -0.59799 D19 -2.60071 0.00032 0.00042 0.01902 0.01944 -2.58127 D20 -0.52376 0.00033 0.00047 0.01911 0.01958 -0.50418 D21 1.57914 0.00030 0.00041 0.01853 0.01894 1.59808 D22 0.99596 -0.00029 -0.00019 0.00378 0.00359 0.99955 D23 3.07291 -0.00028 -0.00014 0.00387 0.00372 3.07664 D24 -1.10737 -0.00031 -0.00021 0.00330 0.00309 -1.10429 D25 3.14092 -0.00002 -0.00008 -0.00004 -0.00012 3.14080 D26 0.00108 0.00001 -0.00002 -0.00008 -0.00011 0.00098 D27 3.13968 0.00000 -0.00002 -0.00049 -0.00050 3.13917 D28 -1.02265 0.00000 -0.00002 -0.00060 -0.00061 -1.02326 D29 1.01898 -0.00001 -0.00001 -0.00069 -0.00070 1.01827 D30 -3.14140 -0.00001 0.00000 -0.00024 -0.00024 3.14154 D31 -1.05237 -0.00001 0.00000 -0.00022 -0.00022 -1.05260 D32 1.05274 -0.00001 0.00000 -0.00030 -0.00030 1.05245 D33 1.05375 -0.00000 -0.00000 -0.00009 -0.00009 1.05366 D34 -3.14041 -0.00000 -0.00000 -0.00007 -0.00007 -3.14048 D35 -1.03529 -0.00000 -0.00000 -0.00014 -0.00015 -1.03543 D36 -1.05369 0.00001 0.00000 -0.00003 -0.00003 -1.05371 D37 1.03534 0.00001 0.00000 -0.00001 -0.00001 1.03533 D38 3.14046 0.00001 0.00000 -0.00008 -0.00008 3.14038 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.045182 0.001800 NO RMS Displacement 0.009388 0.001200 NO Predicted change in Energy=-6.771970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189074 -0.077378 0.118803 2 6 0 1.027025 -0.224688 0.695176 3 7 0 1.316969 -0.312743 2.018221 4 6 0 0.298096 0.008960 3.001954 5 1 0 0.051654 1.078629 3.001548 6 1 0 -0.612920 -0.555147 2.798238 7 1 0 0.655602 -0.268256 3.993204 8 6 0 -0.284072 -0.087394 -1.334611 9 8 0 0.633440 -0.221786 -2.121774 10 8 0 -1.574087 0.080388 -1.739529 11 6 0 -1.790687 0.088277 -3.164483 12 6 0 -3.273403 0.280985 -3.403270 13 1 0 -3.476572 0.292271 -4.476744 14 1 0 -3.851076 -0.529078 -2.953883 15 1 0 -3.618938 1.225850 -2.979349 16 1 0 -1.199265 0.892008 -3.607542 17 1 0 -1.430139 -0.853880 -3.582081 18 1 0 -1.101602 0.057509 0.680584 19 6 0 2.697703 -0.158799 2.451751 20 1 0 2.880211 -0.772923 3.335842 21 1 0 3.368113 -0.489093 1.659529 22 1 0 2.938703 0.883334 2.698912 23 1 0 1.879065 -0.337047 0.032811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353811 0.000000 3 N 2.435437 1.357302 0.000000 4 C 2.925295 2.430463 1.452352 0.000000 5 H 3.115208 2.823001 2.122232 1.097691 0.000000 6 H 2.754502 2.687283 2.095628 1.090719 1.775448 7 H 3.969999 3.319162 2.083253 1.089603 1.778267 8 C 1.456550 2.420302 3.722311 4.376529 4.502732 9 O 2.391144 2.844315 4.197028 5.139873 5.317704 10 O 2.323048 3.575843 4.757462 5.098219 5.110512 11 C 3.656852 4.788989 6.056299 6.511087 6.511140 12 C 4.695370 5.962101 7.128576 7.338699 7.260436 13 H 5.662450 6.877383 8.094977 8.382083 8.306117 14 H 4.801634 6.099521 7.174769 7.278538 7.299532 15 H 4.802178 6.098456 7.190699 7.252584 7.018978 16 H 3.980684 4.971596 6.279496 6.834275 6.729019 17 H 3.979917 4.972773 6.261215 6.861546 7.019578 18 H 1.080046 2.147301 2.788520 2.711139 2.785598 19 C 3.712514 2.425090 1.455361 2.467586 2.972387 20 H 4.500404 3.272304 2.095618 2.718481 3.397165 21 H 3.898324 2.545698 2.089725 3.387501 3.906107 22 H 4.166884 2.982815 2.126961 2.798065 2.909430 23 H 2.086150 1.085045 2.063588 3.381567 3.762575 6 7 8 9 10 6 H 0.000000 7 H 1.766181 0.000000 8 C 4.172215 5.413068 0.000000 9 O 5.086360 6.115194 1.216353 0.000000 10 O 4.681782 6.160949 1.362443 2.260663 0.000000 11 C 6.111887 7.572576 2.376800 2.657023 1.441343 12 C 6.799705 8.393245 3.653923 4.142274 2.386618 13 H 7.864095 9.440819 4.495465 4.764697 3.340163 14 H 6.601002 8.284937 3.942163 4.571403 2.651562 15 H 6.751933 8.313876 3.943489 4.573161 2.651537 16 H 6.593336 7.909367 2.638754 2.608994 2.070915 17 H 6.439376 7.878973 2.636682 2.605840 2.070888 18 H 2.258011 3.763952 2.179533 3.307807 2.465910 19 C 3.352219 2.560905 4.820023 5.018195 5.989344 20 H 3.540962 2.373963 5.682937 5.927673 6.806490 21 H 4.141213 3.585042 4.739693 4.674200 6.025218 22 H 3.833160 2.865991 5.253371 5.456605 6.380420 23 H 3.728960 4.145636 2.571250 2.491406 3.903806 11 12 13 14 15 11 C 0.000000 12 C 1.514134 0.000000 13 H 2.146125 1.092589 0.000000 14 H 2.161177 1.091723 1.770304 0.000000 15 H 2.161215 1.091730 1.770319 1.770398 0.000000 16 H 1.091817 2.171894 2.510244 3.078776 2.522081 17 H 1.091807 2.171983 2.510373 2.522115 3.078864 18 H 3.906446 4.630823 5.682748 4.594893 4.593159 19 C 7.193662 8.374294 9.291350 8.499676 8.444765 20 H 8.050663 9.186583 10.128170 9.215765 9.279853 21 H 7.086442 8.386578 9.225730 8.567488 8.560321 22 H 7.574869 8.728672 9.643400 8.947072 8.681165 23 H 4.885761 6.223868 7.029578 6.464652 6.460943 16 17 18 19 20 16 H 0.000000 17 H 1.761271 0.000000 18 H 4.369663 4.371371 0.000000 19 C 7.280494 7.343661 4.197445 0.000000 20 H 8.223424 8.151278 4.857453 1.091821 0.000000 21 H 7.107068 7.115531 4.608195 1.089109 1.768794 22 H 7.542826 7.845736 4.591263 1.097821 1.775468 23 H 4.923298 4.928021 3.075655 2.559925 3.478835 21 22 23 21 H 0.000000 22 H 1.774335 0.000000 23 H 2.210564 3.117733 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9111799 0.4823256 0.4346627 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9827880711 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000149 0.004043 -0.000563 Rot= 1.000000 -0.000001 -0.000000 -0.000237 Ang= -0.03 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 Symmetry not 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) = -479.924958244 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312465 0.001971754 0.000173828 2 6 -0.000651069 -0.004103211 -0.000283444 3 7 0.000970105 0.003956144 0.000181102 4 6 -0.000705557 -0.001739772 -0.000018648 5 1 0.000032674 -0.000009442 -0.000003447 6 1 0.000009406 0.000021559 0.000028389 7 1 -0.000007054 0.000004032 0.000050871 8 6 -0.000064865 -0.000010070 -0.000101241 9 8 -0.000019585 0.000011043 0.000034897 10 8 0.000063372 -0.000011939 -0.000034367 11 6 -0.000000370 -0.000001555 0.000074203 12 6 -0.000004178 -0.000001280 -0.000006237 13 1 0.000005622 -0.000000540 0.000002766 14 1 -0.000002483 -0.000001756 0.000000835 15 1 -0.000002171 0.000001460 0.000000591 16 1 0.000003221 0.000004229 -0.000013359 17 1 0.000000790 -0.000001803 -0.000009790 18 1 -0.000008502 0.000010823 -0.000006873 19 6 0.000063538 -0.000073735 -0.000061799 20 1 0.000020775 -0.000013835 0.000018002 21 1 0.000013017 0.000007591 0.000001656 22 1 -0.000002552 -0.000014408 -0.000012397 23 1 -0.000026599 -0.000005287 -0.000015538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103211 RMS 0.000776045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859244 RMS 0.000283729 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 30 out of 31 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 1 2 3 DE= -8.67D-06 DEPred=-6.77D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 5.0454D+00 1.8573D-01 Trust test= 1.28D+00 RLast= 6.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00160 0.00217 0.00241 0.00276 0.00645 Eigenvalues --- 0.00771 0.01910 0.02166 0.02460 0.03083 Eigenvalues --- 0.05324 0.05646 0.05686 0.05783 0.06661 Eigenvalues --- 0.06880 0.07240 0.07411 0.07797 0.10935 Eigenvalues --- 0.12134 0.12977 0.13611 0.14018 0.15546 Eigenvalues --- 0.15891 0.16012 0.16277 0.16659 0.17345 Eigenvalues --- 0.18307 0.19246 0.20009 0.20404 0.21639 Eigenvalues --- 0.22383 0.22785 0.25165 0.27590 0.28297 Eigenvalues --- 0.30409 0.32799 0.32883 0.33598 0.33749 Eigenvalues --- 0.34528 0.34556 0.34625 0.34662 0.34721 Eigenvalues --- 0.34809 0.34990 0.35238 0.35720 0.36098 Eigenvalues --- 0.36409 0.37308 0.38920 0.45561 0.49103 Eigenvalues --- 0.59576 0.891521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.79280854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25649 -0.25649 Iteration 1 RMS(Cart)= 0.00402311 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55833 -0.00009 -0.00005 0.00004 -0.00001 2.55832 R2 2.75248 0.00005 -0.00005 0.00003 -0.00003 2.75245 R3 2.04099 0.00000 0.00001 0.00002 0.00002 2.04101 R4 2.56493 0.00012 0.00000 -0.00012 -0.00012 2.56481 R5 2.05044 -0.00001 -0.00001 -0.00002 -0.00003 2.05041 R6 2.74455 0.00013 0.00009 0.00004 0.00013 2.74467 R7 2.75023 0.00006 -0.00017 0.00001 -0.00016 2.75007 R8 2.07433 -0.00002 -0.00005 -0.00003 -0.00008 2.07426 R9 2.06116 -0.00002 0.00001 -0.00008 -0.00007 2.06109 R10 2.05905 0.00004 -0.00006 0.00014 0.00009 2.05914 R11 2.29857 -0.00004 0.00003 -0.00001 0.00002 2.29859 R12 2.57464 -0.00007 -0.00000 -0.00002 -0.00003 2.57462 R13 2.72374 -0.00005 -0.00000 -0.00014 -0.00014 2.72360 R14 2.86130 0.00000 0.00001 0.00000 0.00001 2.86131 R15 2.06324 0.00001 0.00000 0.00003 0.00003 2.06326 R16 2.06322 0.00001 0.00000 0.00002 0.00002 2.06324 R17 2.06469 -0.00000 0.00001 -0.00002 -0.00001 2.06469 R18 2.06306 0.00000 -0.00001 0.00001 0.00001 2.06307 R19 2.06307 0.00000 0.00000 0.00001 0.00001 2.06308 R20 2.06324 0.00003 0.00003 0.00009 0.00012 2.06336 R21 2.05812 0.00000 -0.00001 -0.00003 -0.00004 2.05808 R22 2.07458 -0.00002 0.00000 -0.00005 -0.00005 2.07453 A1 2.07449 0.00001 0.00000 -0.00003 -0.00003 2.07446 A2 2.15447 0.00001 -0.00002 0.00011 0.00009 2.15456 A3 2.05418 -0.00001 0.00002 -0.00008 -0.00006 2.05412 A4 2.23184 0.00001 -0.00042 0.00040 -0.00002 2.23182 A5 2.04514 0.00002 0.00001 -0.00022 -0.00021 2.04493 A6 2.00488 0.00001 0.00041 -0.00021 0.00020 2.00508 A7 2.08980 -0.00015 0.00035 0.00023 0.00056 2.09036 A8 2.07850 -0.00019 0.00065 0.00030 0.00093 2.07943 A9 2.02680 0.00058 0.00073 0.00072 0.00143 2.02823 A10 1.95315 -0.00005 0.00010 -0.00047 -0.00037 1.95277 A11 1.92291 0.00005 0.00013 0.00021 0.00034 1.92325 A12 1.90675 0.00004 -0.00003 0.00025 0.00022 1.90696 A13 1.89272 0.00000 -0.00009 0.00012 0.00003 1.89276 A14 1.89856 -0.00001 -0.00012 -0.00011 -0.00023 1.89833 A15 1.88849 -0.00003 0.00000 0.00001 0.00001 1.88851 A16 2.21095 -0.00002 -0.00000 -0.00002 -0.00002 2.21093 A17 1.93635 0.00000 0.00004 -0.00000 0.00003 1.93638 A18 2.13588 0.00001 -0.00004 0.00002 -0.00002 2.13587 A19 2.02281 0.00002 -0.00003 0.00010 0.00007 2.02289 A20 1.87944 0.00000 0.00003 -0.00001 0.00002 1.87946 A21 1.90055 0.00000 -0.00004 0.00014 0.00011 1.90066 A22 1.90052 0.00000 0.00002 0.00005 0.00007 1.90059 A23 1.95278 -0.00000 -0.00002 -0.00003 -0.00005 1.95272 A24 1.95291 -0.00000 0.00002 -0.00008 -0.00006 1.95285 A25 1.87669 -0.00000 -0.00001 -0.00006 -0.00007 1.87662 A26 1.91596 -0.00001 0.00003 -0.00008 -0.00004 1.91592 A27 1.93779 0.00000 -0.00002 0.00006 0.00004 1.93782 A28 1.93783 0.00000 -0.00000 -0.00001 -0.00001 1.93783 A29 1.88988 0.00000 -0.00000 0.00002 0.00001 1.88990 A30 1.88990 0.00000 -0.00001 0.00001 -0.00000 1.88990 A31 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A32 1.91803 0.00002 0.00013 0.00022 0.00034 1.91837 A33 1.91265 0.00001 0.00000 0.00001 0.00001 1.91266 A34 1.95600 -0.00001 -0.00001 -0.00002 -0.00003 1.95597 A35 1.89181 -0.00001 -0.00003 -0.00007 -0.00011 1.89170 A36 1.89120 -0.00000 0.00004 -0.00011 -0.00007 1.89113 A37 1.89286 -0.00001 -0.00012 -0.00003 -0.00015 1.89270 D1 -3.07578 -0.00049 0.00005 0.00013 0.00018 -3.07560 D2 0.00734 0.00051 -0.00006 -0.00053 -0.00060 0.00675 D3 0.07589 -0.00049 -0.00036 0.00026 -0.00010 0.07579 D4 -3.12418 0.00050 -0.00048 -0.00040 -0.00087 -3.12505 D5 0.00465 -0.00001 -0.00013 -0.00087 -0.00099 0.00366 D6 -3.13507 -0.00001 -0.00012 -0.00101 -0.00113 -3.13621 D7 3.13675 -0.00000 0.00026 -0.00099 -0.00073 3.13602 D8 -0.00298 -0.00000 0.00026 -0.00114 -0.00087 -0.00385 D9 -0.20944 0.00186 -0.00000 0.00000 -0.00000 -0.20944 D10 -2.89578 0.00114 -0.00432 -0.00324 -0.00755 -2.90333 D11 2.98949 0.00088 0.00012 0.00065 0.00077 2.99026 D12 0.30315 0.00017 -0.00420 -0.00259 -0.00678 0.29637 D13 -1.19376 -0.00027 0.00217 -0.00457 -0.00240 -1.19616 D14 0.91346 -0.00026 0.00222 -0.00459 -0.00237 0.91109 D15 2.98583 -0.00024 0.00228 -0.00430 -0.00202 2.98381 D16 1.50560 0.00024 0.00635 -0.00152 0.00482 1.51042 D17 -2.67036 0.00025 0.00639 -0.00155 0.00485 -2.66551 D18 -0.59799 0.00027 0.00646 -0.00125 0.00520 -0.59279 D19 -2.58127 0.00026 0.00499 0.00228 0.00727 -2.57400 D20 -0.50418 0.00026 0.00502 0.00233 0.00736 -0.49683 D21 1.59808 0.00025 0.00486 0.00229 0.00715 1.60523 D22 0.99955 -0.00026 0.00092 -0.00072 0.00020 0.99975 D23 3.07664 -0.00025 0.00096 -0.00067 0.00028 3.07692 D24 -1.10429 -0.00026 0.00079 -0.00071 0.00007 -1.10421 D25 3.14080 0.00000 -0.00003 0.00018 0.00015 3.14094 D26 0.00098 0.00000 -0.00003 0.00004 0.00002 0.00099 D27 3.13917 0.00000 -0.00013 0.00033 0.00020 3.13938 D28 -1.02326 -0.00000 -0.00016 0.00037 0.00021 -1.02305 D29 1.01827 0.00000 -0.00018 0.00041 0.00023 1.01850 D30 3.14154 0.00000 -0.00006 -0.00008 -0.00015 3.14140 D31 -1.05260 -0.00000 -0.00006 -0.00007 -0.00013 -1.05273 D32 1.05245 0.00000 -0.00008 -0.00004 -0.00011 1.05234 D33 1.05366 -0.00000 -0.00002 -0.00024 -0.00026 1.05340 D34 -3.14048 -0.00001 -0.00002 -0.00023 -0.00024 -3.14072 D35 -1.03543 -0.00000 -0.00004 -0.00019 -0.00023 -1.03566 D36 -1.05371 0.00000 -0.00001 -0.00008 -0.00009 -1.05380 D37 1.03533 0.00000 -0.00000 -0.00007 -0.00008 1.03526 D38 3.14038 0.00000 -0.00002 -0.00004 -0.00006 3.14032 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.018379 0.001800 NO RMS Displacement 0.004024 0.001200 NO Predicted change in Energy=-8.925138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189179 -0.074418 0.118612 2 6 0 1.027011 -0.220542 0.695083 3 7 0 1.316865 -0.308558 2.018086 4 6 0 0.297999 0.011698 3.002398 5 1 0 0.052429 1.081523 3.003866 6 1 0 -0.613426 -0.551328 2.797723 7 1 0 0.655192 -0.267334 3.993302 8 6 0 -0.283994 -0.084460 -1.334799 9 8 0 0.633893 -0.216938 -2.121863 10 8 0 -1.574291 0.080618 -1.739878 11 6 0 -1.790822 0.088036 -3.164768 12 6 0 -3.273887 0.277939 -3.403669 13 1 0 -3.476938 0.288934 -4.477163 14 1 0 -3.850093 -0.533247 -2.954409 15 1 0 -3.621252 1.222122 -2.979712 16 1 0 -1.200917 0.892835 -3.607947 17 1 0 -1.428521 -0.853457 -3.582373 18 1 0 -1.101984 0.059288 0.680248 19 6 0 2.698231 -0.162879 2.452171 20 1 0 2.878673 -0.782649 3.332818 21 1 0 3.367101 -0.491444 1.657957 22 1 0 2.943659 0.876828 2.705006 23 1 0 1.878997 -0.332569 0.032619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353805 0.000000 3 N 2.435363 1.357240 0.000000 4 C 2.925915 2.430864 1.452419 0.000000 5 H 3.117573 2.824122 2.122000 1.097649 0.000000 6 H 2.754099 2.687293 2.095899 1.090680 1.775404 7 H 3.970314 3.319441 2.083504 1.089649 1.778123 8 C 1.456535 2.420262 3.722204 4.377126 4.505186 9 O 2.391127 2.844247 4.196907 5.140346 5.319511 10 O 2.323049 3.575822 4.757367 5.098961 5.113818 11 C 3.656807 4.788929 6.056152 6.511753 6.514340 12 C 4.695321 5.962044 7.128423 7.339411 7.264064 13 H 5.662379 6.877300 8.094802 8.382771 8.309659 14 H 4.801695 6.099403 7.174514 7.279229 7.303301 15 H 4.802056 6.098503 7.190685 7.253364 7.022741 16 H 3.980758 4.971854 6.279714 6.835189 6.732202 17 H 3.979970 4.972609 6.260926 6.862111 7.022528 18 H 1.080058 2.147357 2.788539 2.711936 2.788697 19 C 3.713551 2.425626 1.455275 2.468672 2.975428 20 H 4.499381 3.271432 2.095836 2.720302 3.401618 21 H 3.897515 2.544904 2.089643 3.388224 3.908036 22 H 4.172407 2.986228 2.126842 2.799359 2.913834 23 H 2.085998 1.085029 2.063649 3.381961 3.763550 6 7 8 9 10 6 H 0.000000 7 H 1.766197 0.000000 8 C 4.171837 5.413332 0.000000 9 O 5.086251 6.115410 1.216362 0.000000 10 O 4.681073 6.161251 1.362428 2.260648 0.000000 11 C 6.111165 7.572795 2.376778 2.657047 1.441267 12 C 6.798750 8.393459 3.653905 4.142303 2.386579 13 H 7.863187 9.441012 4.495417 4.764691 3.340088 14 H 6.600255 8.284865 3.942285 4.571577 2.651639 15 H 6.750621 8.314407 3.943373 4.573079 2.651464 16 H 6.592674 7.910127 2.638760 2.608940 2.070938 17 H 6.439044 7.878848 2.636833 2.606107 2.070877 18 H 2.257264 3.764395 2.179492 3.307779 2.465875 19 C 3.352219 2.561251 4.820887 5.018586 5.990577 20 H 3.540423 2.376059 5.681248 5.925590 6.804879 21 H 4.140923 3.585877 4.738429 4.672560 6.024109 22 H 3.834198 2.864593 5.259452 5.461686 6.387709 23 H 3.729051 4.145957 2.570976 2.491074 3.903546 11 12 13 14 15 11 C 0.000000 12 C 1.514140 0.000000 13 H 2.146097 1.092585 0.000000 14 H 2.161213 1.091727 1.770312 0.000000 15 H 2.161220 1.091735 1.770319 1.770404 0.000000 16 H 1.091832 2.171874 2.510082 3.078791 2.522128 17 H 1.091817 2.171951 2.510323 2.522079 3.078847 18 H 3.906338 4.630697 5.682609 4.594990 4.592842 19 C 7.194759 8.375642 9.292606 8.499931 8.447451 20 H 8.048658 9.184722 10.126100 9.212368 9.279880 21 H 7.085099 8.385388 9.224400 8.565253 8.560452 22 H 7.582331 8.736845 9.651593 8.953902 8.690989 23 H 4.885464 6.223585 7.029256 6.464138 6.460954 16 17 18 19 20 16 H 0.000000 17 H 1.761248 0.000000 18 H 4.369577 4.371461 0.000000 19 C 7.283056 7.343208 4.198893 0.000000 20 H 8.223413 8.147196 4.857018 1.091886 0.000000 21 H 7.107232 7.112671 4.607813 1.089090 1.768763 22 H 7.551896 7.851177 4.597308 1.097794 1.775453 23 H 4.923535 4.927389 3.075585 2.560112 3.477534 21 22 23 21 H 0.000000 22 H 1.774199 0.000000 23 H 2.209393 3.120545 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9117294 0.4822557 0.4345725 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9619170649 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000062 0.002150 -0.000107 Rot= 1.000000 -0.000081 0.000014 -0.000240 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924959170 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228037 0.002032825 0.000124483 2 6 -0.000610047 -0.004187818 -0.000159040 3 7 0.000920156 0.003821198 0.000074701 4 6 -0.000550710 -0.001662262 -0.000011877 5 1 0.000004859 -0.000005378 0.000000084 6 1 0.000001143 -0.000007915 0.000006115 7 1 0.000002896 -0.000005458 0.000014148 8 6 -0.000038889 -0.000003054 -0.000047965 9 8 -0.000007823 0.000003856 0.000013144 10 8 0.000041478 -0.000002958 -0.000017661 11 6 -0.000000321 -0.000003214 0.000038177 12 6 -0.000004565 0.000001974 -0.000004442 13 1 0.000001094 -0.000001271 -0.000000216 14 1 0.000000409 -0.000000353 0.000000552 15 1 -0.000001335 -0.000000570 -0.000000449 16 1 0.000001332 0.000001965 -0.000002224 17 1 0.000001714 -0.000001520 -0.000004615 18 1 0.000001239 0.000016309 -0.000006323 19 6 0.000018216 0.000011817 -0.000016374 20 1 0.000000275 -0.000004032 0.000009209 21 1 0.000000576 0.000000452 -0.000003127 22 1 -0.000001219 -0.000009429 -0.000001900 23 1 -0.000008515 0.000004836 -0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187818 RMS 0.000767689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881099 RMS 0.000285165 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 30 out of 31 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 1 2 3 4 DE= -9.25D-07 DEPred=-8.93D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.90D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00153 0.00224 0.00241 0.00276 0.00651 Eigenvalues --- 0.00770 0.01923 0.02166 0.02487 0.03059 Eigenvalues --- 0.05323 0.05646 0.05686 0.05783 0.06677 Eigenvalues --- 0.06879 0.07238 0.07400 0.07791 0.10934 Eigenvalues --- 0.12110 0.12975 0.13611 0.14020 0.15538 Eigenvalues --- 0.15888 0.16011 0.16277 0.16554 0.17290 Eigenvalues --- 0.18308 0.19260 0.20003 0.20392 0.21447 Eigenvalues --- 0.22114 0.22786 0.25259 0.27585 0.28301 Eigenvalues --- 0.30429 0.32665 0.32838 0.33589 0.33754 Eigenvalues --- 0.34528 0.34557 0.34625 0.34667 0.34738 Eigenvalues --- 0.34791 0.34981 0.35223 0.35677 0.36076 Eigenvalues --- 0.36389 0.36948 0.38872 0.45060 0.49272 Eigenvalues --- 0.59508 0.891031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.77541072D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86463 0.19890 -0.06353 Iteration 1 RMS(Cart)= 0.00034135 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55832 -0.00002 -0.00001 -0.00002 -0.00003 2.55830 R2 2.75245 0.00003 -0.00001 0.00007 0.00006 2.75251 R3 2.04101 -0.00000 -0.00000 0.00000 0.00000 2.04101 R4 2.56481 0.00001 0.00002 0.00001 0.00003 2.56484 R5 2.05041 -0.00000 0.00000 -0.00001 -0.00001 2.05040 R6 2.74467 0.00002 0.00000 0.00003 0.00004 2.74471 R7 2.75007 0.00001 -0.00002 0.00006 0.00004 2.75011 R8 2.07426 -0.00001 -0.00000 -0.00002 -0.00003 2.07423 R9 2.06109 0.00000 0.00001 0.00001 0.00002 2.06111 R10 2.05914 0.00002 -0.00003 0.00005 0.00003 2.05917 R11 2.29859 -0.00001 0.00000 -0.00001 -0.00001 2.29858 R12 2.57462 -0.00004 0.00000 -0.00008 -0.00008 2.57454 R13 2.72360 -0.00003 0.00002 -0.00007 -0.00005 2.72355 R14 2.86131 0.00001 0.00000 0.00001 0.00001 2.86132 R15 2.06326 0.00000 -0.00000 0.00001 0.00001 2.06327 R16 2.06324 0.00000 -0.00000 0.00001 0.00001 2.06324 R17 2.06469 -0.00000 0.00000 -0.00000 0.00000 2.06469 R18 2.06307 -0.00000 -0.00000 0.00000 -0.00000 2.06307 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06336 0.00001 -0.00001 0.00003 0.00002 2.06339 R21 2.05808 0.00000 0.00000 -0.00000 0.00000 2.05808 R22 2.07453 -0.00001 0.00001 -0.00003 -0.00002 2.07451 A1 2.07446 -0.00000 0.00000 -0.00002 -0.00001 2.07445 A2 2.15456 0.00001 -0.00002 0.00005 0.00004 2.15460 A3 2.05412 -0.00000 0.00001 -0.00004 -0.00003 2.05410 A4 2.23182 0.00003 -0.00010 0.00012 0.00002 2.23184 A5 2.04493 0.00003 0.00003 -0.00008 -0.00005 2.04487 A6 2.00508 -0.00001 0.00007 -0.00004 0.00003 2.00511 A7 2.09036 -0.00010 0.00001 -0.00004 -0.00003 2.09033 A8 2.07943 -0.00013 0.00004 -0.00010 -0.00007 2.07936 A9 2.02823 0.00045 -0.00001 0.00020 0.00019 2.02842 A10 1.95277 -0.00000 0.00008 -0.00008 -0.00000 1.95277 A11 1.92325 0.00000 -0.00001 0.00003 0.00002 1.92327 A12 1.90696 0.00000 -0.00004 0.00000 -0.00003 1.90693 A13 1.89276 0.00000 -0.00003 0.00009 0.00006 1.89282 A14 1.89833 0.00000 0.00000 0.00002 0.00002 1.89834 A15 1.88851 -0.00001 -0.00000 -0.00006 -0.00006 1.88845 A16 2.21093 -0.00001 0.00000 -0.00004 -0.00003 2.21090 A17 1.93638 0.00000 0.00000 0.00001 0.00001 1.93640 A18 2.13587 0.00000 -0.00001 0.00003 0.00002 2.13589 A19 2.02289 0.00001 -0.00002 0.00004 0.00003 2.02292 A20 1.87946 0.00001 0.00000 0.00003 0.00004 1.87950 A21 1.90066 -0.00000 -0.00002 0.00002 -0.00001 1.90065 A22 1.90059 -0.00000 -0.00000 0.00002 0.00001 1.90061 A23 1.95272 -0.00000 0.00000 -0.00002 -0.00002 1.95271 A24 1.95285 -0.00000 0.00001 -0.00002 -0.00001 1.95284 A25 1.87662 -0.00000 0.00001 -0.00003 -0.00002 1.87661 A26 1.91592 -0.00000 0.00001 -0.00003 -0.00001 1.91591 A27 1.93782 -0.00000 -0.00001 0.00000 -0.00001 1.93782 A28 1.93783 0.00000 0.00000 0.00002 0.00002 1.93784 A29 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A30 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A31 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A32 1.91837 -0.00000 -0.00002 0.00002 0.00000 1.91838 A33 1.91266 -0.00000 -0.00000 -0.00003 -0.00003 1.91263 A34 1.95597 0.00000 0.00000 0.00002 0.00002 1.95599 A35 1.89170 0.00000 0.00001 0.00001 0.00001 1.89172 A36 1.89113 -0.00000 0.00002 -0.00002 -0.00000 1.89112 A37 1.89270 -0.00000 -0.00001 0.00000 -0.00001 1.89270 D1 -3.07560 -0.00051 -0.00001 0.00016 0.00015 -3.07544 D2 0.00675 0.00053 0.00006 -0.00001 0.00005 0.00680 D3 0.07579 -0.00051 -0.00008 0.00051 0.00043 0.07623 D4 -3.12505 0.00053 0.00000 0.00033 0.00033 -3.12472 D5 0.00366 0.00000 0.00010 0.00001 0.00012 0.00378 D6 -3.13621 0.00000 0.00012 -0.00001 0.00011 -3.13609 D7 3.13602 -0.00000 0.00016 -0.00031 -0.00015 3.13587 D8 -0.00385 -0.00000 0.00018 -0.00033 -0.00015 -0.00400 D9 -0.20944 0.00188 0.00000 0.00000 0.00000 -0.20944 D10 -2.90333 0.00123 -0.00005 -0.00021 -0.00026 -2.90359 D11 2.99026 0.00086 -0.00007 0.00018 0.00010 2.99036 D12 0.29637 0.00021 -0.00012 -0.00004 -0.00016 0.29621 D13 -1.19616 -0.00025 0.00086 -0.00004 0.00082 -1.19534 D14 0.91109 -0.00024 0.00087 0.00004 0.00091 0.91200 D15 2.98381 -0.00024 0.00084 -0.00001 0.00083 2.98464 D16 1.51042 0.00024 0.00092 0.00009 0.00101 1.51143 D17 -2.66551 0.00025 0.00093 0.00017 0.00110 -2.66441 D18 -0.59279 0.00024 0.00090 0.00012 0.00101 -0.59178 D19 -2.57400 0.00025 0.00025 -0.00019 0.00006 -2.57394 D20 -0.49683 0.00025 0.00025 -0.00019 0.00006 -0.49677 D21 1.60523 0.00025 0.00024 -0.00019 0.00005 1.60527 D22 0.99975 -0.00025 0.00020 -0.00034 -0.00014 0.99961 D23 3.07692 -0.00025 0.00020 -0.00033 -0.00014 3.07678 D24 -1.10421 -0.00025 0.00019 -0.00033 -0.00015 -1.10436 D25 3.14094 0.00000 -0.00003 0.00008 0.00005 3.14100 D26 0.00099 0.00000 -0.00001 0.00006 0.00005 0.00104 D27 3.13938 0.00000 -0.00006 0.00001 -0.00005 3.13933 D28 -1.02305 0.00000 -0.00007 0.00002 -0.00005 -1.02310 D29 1.01850 -0.00000 -0.00008 0.00001 -0.00007 1.01843 D30 3.14140 0.00000 0.00000 0.00009 0.00010 3.14150 D31 -1.05273 -0.00000 0.00000 0.00008 0.00009 -1.05264 D32 1.05234 -0.00000 -0.00000 0.00009 0.00009 1.05243 D33 1.05340 -0.00000 0.00003 0.00006 0.00009 1.05349 D34 -3.14072 -0.00000 0.00003 0.00005 0.00008 -3.14064 D35 -1.03566 -0.00000 0.00002 0.00006 0.00008 -1.03558 D36 -1.05380 0.00000 0.00001 0.00012 0.00013 -1.05367 D37 1.03526 0.00000 0.00001 0.00011 0.00012 1.03538 D38 3.14032 0.00000 0.00000 0.00012 0.00013 3.14045 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.492650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3538 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4565 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3572 -DE/DX = 0.0 ! ! R5 R(2,23) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4524 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0907 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0896 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2164 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3624 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4413 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5141 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0919 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0891 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.8577 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.4474 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.6926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8739 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.1657 -DE/DX = 0.0 ! ! A6 A(3,2,23) 114.8826 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7686 -DE/DX = -0.0001 ! ! A8 A(2,3,19) 119.1425 -DE/DX = -0.0001 ! ! A9 A(4,3,19) 116.2091 -DE/DX = 0.0005 ! ! A10 A(3,4,5) 111.8857 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.1941 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.261 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.447 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7661 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.2035 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6771 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9466 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.3761 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.903 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6851 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.8998 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.8959 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8828 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.89 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5227 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7743 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.0291 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0292 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2831 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.2832 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3531 -DE/DX = 0.0 ! ! A32 A(3,19,20) 109.9147 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.5872 -DE/DX = 0.0 ! ! A34 A(3,19,22) 112.0686 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.3867 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.3535 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.4439 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.2187 -DE/DX = -0.0005 ! ! D2 D(8,1,2,23) 0.3865 -DE/DX = 0.0005 ! ! D3 D(18,1,2,3) 4.3427 -DE/DX = -0.0005 ! ! D4 D(18,1,2,23) -179.0521 -DE/DX = 0.0005 ! ! D5 D(2,1,8,9) 0.2096 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6915 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) 179.6805 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) -0.2205 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -11.9999 -DE/DX = 0.0019 ! ! D10 D(1,2,3,19) -166.3486 -DE/DX = 0.0012 ! ! D11 D(23,2,3,4) 171.3293 -DE/DX = 0.0009 ! ! D12 D(23,2,3,19) 16.9806 -DE/DX = 0.0002 ! ! D13 D(2,3,4,5) -68.5348 -DE/DX = -0.0002 ! ! D14 D(2,3,4,6) 52.2017 -DE/DX = -0.0002 ! ! D15 D(2,3,4,7) 170.9599 -DE/DX = -0.0002 ! ! D16 D(19,3,4,5) 86.5409 -DE/DX = 0.0002 ! ! D17 D(19,3,4,6) -152.7226 -DE/DX = 0.0002 ! ! D18 D(19,3,4,7) -33.9644 -DE/DX = 0.0002 ! ! D19 D(2,3,19,20) -147.4793 -DE/DX = 0.0002 ! ! D20 D(2,3,19,21) -28.4662 -DE/DX = 0.0002 ! ! D21 D(2,3,19,22) 91.9726 -DE/DX = 0.0002 ! ! D22 D(4,3,19,20) 57.2813 -DE/DX = -0.0002 ! ! D23 D(4,3,19,21) 176.2944 -DE/DX = -0.0002 ! ! D24 D(4,3,19,22) -63.2668 -DE/DX = -0.0002 ! ! D25 D(1,8,10,11) 179.9629 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) 0.0568 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.873 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.6164 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.356 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9888 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3168 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2944 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3555 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.9501 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3389 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3784 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3159 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03941908 RMS(Int)= 0.01582467 Iteration 2 RMS(Cart)= 0.00229673 RMS(Int)= 0.01580196 Iteration 3 RMS(Cart)= 0.00003078 RMS(Int)= 0.01580195 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.01580195 Iteration 1 RMS(Cart)= 0.02277092 RMS(Int)= 0.00874956 Iteration 2 RMS(Cart)= 0.01262714 RMS(Int)= 0.00977050 Iteration 3 RMS(Cart)= 0.00701234 RMS(Int)= 0.01105693 Iteration 4 RMS(Cart)= 0.00389648 RMS(Int)= 0.01192304 Iteration 5 RMS(Cart)= 0.00216565 RMS(Int)= 0.01244056 Iteration 6 RMS(Cart)= 0.00120380 RMS(Int)= 0.01273788 Iteration 7 RMS(Cart)= 0.00066919 RMS(Int)= 0.01290591 Iteration 8 RMS(Cart)= 0.00037201 RMS(Int)= 0.01300013 Iteration 9 RMS(Cart)= 0.00020681 RMS(Int)= 0.01305275 Iteration 10 RMS(Cart)= 0.00011497 RMS(Int)= 0.01308208 Iteration 11 RMS(Cart)= 0.00006391 RMS(Int)= 0.01309841 Iteration 12 RMS(Cart)= 0.00003553 RMS(Int)= 0.01310749 Iteration 13 RMS(Cart)= 0.00001975 RMS(Int)= 0.01311255 Iteration 14 RMS(Cart)= 0.00001098 RMS(Int)= 0.01311536 Iteration 15 RMS(Cart)= 0.00000610 RMS(Int)= 0.01311692 Iteration 16 RMS(Cart)= 0.00000339 RMS(Int)= 0.01311779 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.01311827 Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.01311854 Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01311869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181491 -0.092157 0.129025 2 6 0 1.026016 -0.297837 0.705819 3 7 0 1.327189 -0.301487 2.029474 4 6 0 0.268359 -0.061717 2.994721 5 1 0 -0.080605 0.979174 2.969642 6 1 0 -0.581267 -0.715760 2.792197 7 1 0 0.637956 -0.283638 3.995628 8 6 0 -0.284129 -0.141087 -1.323146 9 8 0 0.619605 -0.356392 -2.108672 10 8 0 -1.563464 0.093676 -1.729008 11 6 0 -1.786354 0.070779 -3.152752 12 6 0 -3.255724 0.347742 -3.392685 13 1 0 -3.463119 0.338332 -4.465382 14 1 0 -3.880390 -0.410731 -2.916351 15 1 0 -3.539988 1.325150 -2.997376 16 1 0 -1.148399 0.822244 -3.622791 17 1 0 -1.486974 -0.904658 -3.541968 18 1 0 -1.081183 0.117207 0.689170 19 6 0 2.707117 -0.065705 2.428122 20 1 0 2.940938 -0.648329 3.321717 21 1 0 3.376812 -0.379428 1.628606 22 1 0 2.898457 0.993298 2.645894 23 1 0 1.875383 -0.428678 0.043425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353909 0.000000 3 N 2.435497 1.357491 0.000000 4 C 2.900949 2.422575 1.452691 0.000000 5 H 3.037603 2.824935 2.122708 1.098116 0.000000 6 H 2.764270 2.666645 2.096563 1.091171 1.776218 7 H 3.957118 3.312648 2.083536 1.089801 1.778671 8 C 1.456615 2.420279 3.723189 4.353793 4.441219 9 O 2.391415 2.844285 4.198565 5.123947 5.297481 10 O 2.323073 3.575901 4.757964 5.068860 5.006025 11 C 3.656801 4.788932 6.057079 6.483119 6.420161 12 C 4.695408 5.962198 7.129124 7.306557 7.138578 13 H 5.662418 6.877381 8.095652 8.350875 8.193391 14 H 4.801838 6.099646 7.182757 7.230124 7.142486 15 H 4.802358 6.098863 7.183634 7.234096 6.905964 16 H 3.980849 4.971873 6.272114 6.824958 6.680193 17 H 3.980029 4.972629 6.270909 6.820560 6.922987 18 H 1.080297 2.147750 2.787827 2.677470 2.635279 19 C 3.691965 2.417915 1.455580 2.503715 3.025955 20 H 4.500241 3.260781 2.096276 2.755670 3.449992 21 H 3.872053 2.526744 2.089910 3.410233 3.949419 22 H 4.122975 2.989474 2.127281 2.855197 2.996635 23 H 2.085979 1.085039 2.064240 3.380434 3.790868 6 7 8 9 10 6 H 0.000000 7 H 1.766772 0.000000 8 C 4.165884 5.399992 0.000000 9 O 5.058632 6.104762 1.216612 0.000000 10 O 4.696934 6.144923 1.362547 2.261083 0.000000 11 C 6.116641 7.556602 2.376768 2.657295 1.441267 12 C 6.821768 8.375354 3.654083 4.142786 2.386654 13 H 7.879634 9.423076 4.495494 4.765015 3.340103 14 H 6.600361 8.258756 3.942600 4.572226 2.651859 15 H 6.814580 8.303344 3.943794 4.573794 2.651780 16 H 6.621115 7.902806 2.638813 2.609133 2.071112 17 H 6.401377 7.855975 2.636863 2.606263 2.071073 18 H 2.316565 3.748171 2.179776 3.308308 2.465914 19 C 3.371734 2.604994 4.798463 5.002470 5.961962 20 H 3.562424 2.427114 5.677420 5.912946 6.808085 21 H 4.139258 3.621230 4.708730 4.644348 5.991972 22 H 3.879532 2.926126 5.212386 5.442493 6.313305 23 H 3.697742 4.143932 2.571715 2.492734 3.903849 11 12 13 14 15 11 C 0.000000 12 C 1.514373 0.000000 13 H 2.146188 1.092602 0.000000 14 H 2.161649 1.091962 1.770511 0.000000 15 H 2.161671 1.091972 1.770525 1.770797 0.000000 16 H 1.092073 2.172308 2.510391 3.079458 2.522649 17 H 1.092059 2.172387 2.510551 2.522657 3.079527 18 H 3.906378 4.630693 5.682598 4.595003 4.592980 19 C 7.166315 8.343153 9.260424 8.489857 8.390282 20 H 8.048798 9.190972 10.130368 9.246645 9.264338 21 H 7.051408 8.350610 9.188935 8.562978 8.493964 22 H 7.511511 8.646105 9.563936 8.880463 8.567975 23 H 4.886033 6.223981 7.029741 6.472211 6.453575 16 17 18 19 20 16 H 0.000000 17 H 1.761635 0.000000 18 H 4.369737 4.371658 0.000000 19 C 7.229592 7.344128 4.172365 0.000000 20 H 8.192158 8.172042 4.867628 1.092078 0.000000 21 H 7.035533 7.118084 4.582893 1.089102 1.768875 22 H 7.463425 7.818176 4.520381 1.097963 1.775805 23 H 4.914184 4.938324 3.075104 2.551531 3.454106 21 22 23 21 H 0.000000 22 H 1.774282 0.000000 23 H 2.183922 3.137123 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8512368 0.4850205 0.4371104 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.2214074761 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.003528 -0.027092 0.007635 Rot= 0.999967 0.004718 -0.000333 0.006582 Ang= 0.93 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) = -479.924703329 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725194 -0.002181738 0.000086630 2 6 0.001343307 0.007310344 -0.000173810 3 7 -0.001900657 -0.002410940 -0.005528860 4 6 0.003668967 0.000982805 0.001691214 5 1 -0.000055460 -0.000193620 0.000350370 6 1 0.000511568 0.000023316 -0.000739279 7 1 0.000141536 0.000328273 0.000241133 8 6 -0.000154542 -0.001241559 -0.000236964 9 8 -0.000338163 0.000287073 0.000263079 10 8 0.000200900 0.000155020 -0.000113508 11 6 0.000011690 0.000171923 -0.000048362 12 6 -0.000002556 0.000008647 0.000064803 13 1 -0.000011915 -0.000000178 0.000013258 14 1 0.000098387 0.000104544 -0.000058062 15 1 0.000049706 -0.000139984 -0.000049799 16 1 -0.000113377 -0.000109421 0.000022566 17 1 -0.000034550 0.000130096 0.000076809 18 1 0.000095712 -0.000450120 -0.000026449 19 6 -0.002208755 -0.000925672 0.004150961 20 1 0.000397588 0.000210324 0.000335801 21 1 -0.000470038 0.000011722 -0.000069242 22 1 -0.000202443 -0.000216943 -0.000303820 23 1 -0.000301713 -0.001853911 0.000051532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310344 RMS 0.001467215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006804838 RMS 0.001034741 Search for a local minimum. Step number 1 out of a maximum of 107 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00152 0.00224 0.00241 0.00276 0.00651 Eigenvalues --- 0.00770 0.01923 0.02167 0.02483 0.03051 Eigenvalues --- 0.05322 0.05646 0.05685 0.05784 0.06677 Eigenvalues --- 0.06878 0.07235 0.07400 0.07786 0.10934 Eigenvalues --- 0.12158 0.12974 0.13610 0.14062 0.15470 Eigenvalues --- 0.15889 0.16011 0.16277 0.16548 0.17234 Eigenvalues --- 0.18304 0.19253 0.20006 0.20408 0.21395 Eigenvalues --- 0.22182 0.22815 0.25242 0.27613 0.28302 Eigenvalues --- 0.30435 0.32679 0.32842 0.33626 0.33759 Eigenvalues --- 0.34528 0.34557 0.34624 0.34668 0.34738 Eigenvalues --- 0.34795 0.34981 0.35223 0.35679 0.36080 Eigenvalues --- 0.36397 0.36957 0.38888 0.45044 0.49261 Eigenvalues --- 0.59522 0.891031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.22564686D-04 EMin= 1.52173007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04328357 RMS(Int)= 0.00132823 Iteration 2 RMS(Cart)= 0.00173422 RMS(Int)= 0.00030666 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00030666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030666 Iteration 1 RMS(Cart)= 0.00020015 RMS(Int)= 0.00007805 Iteration 2 RMS(Cart)= 0.00011150 RMS(Int)= 0.00008715 Iteration 3 RMS(Cart)= 0.00006211 RMS(Int)= 0.00009868 Iteration 4 RMS(Cart)= 0.00003460 RMS(Int)= 0.00010646 Iteration 5 RMS(Cart)= 0.00001927 RMS(Int)= 0.00011113 Iteration 6 RMS(Cart)= 0.00001074 RMS(Int)= 0.00011382 Iteration 7 RMS(Cart)= 0.00000598 RMS(Int)= 0.00011534 Iteration 8 RMS(Cart)= 0.00000333 RMS(Int)= 0.00011620 Iteration 9 RMS(Cart)= 0.00000186 RMS(Int)= 0.00011667 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00011694 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55852 0.00033 0.00000 0.00223 0.00223 2.56074 R2 2.75260 0.00011 0.00000 -0.00165 -0.00165 2.75096 R3 2.04146 -0.00018 0.00000 -0.00038 -0.00038 2.04109 R4 2.56529 0.00010 0.00000 -0.00776 -0.00776 2.55752 R5 2.05043 -0.00004 0.00000 0.00030 0.00030 2.05073 R6 2.74519 -0.00190 0.00000 -0.00606 -0.00606 2.73913 R7 2.75065 -0.00138 0.00000 -0.00679 -0.00679 2.74386 R8 2.07514 -0.00017 0.00000 -0.00033 -0.00033 2.07481 R9 2.06201 -0.00027 0.00000 -0.00036 -0.00036 2.06165 R10 2.05943 0.00020 0.00000 0.00024 0.00024 2.05966 R11 2.29906 -0.00047 0.00000 -0.00008 -0.00008 2.29899 R12 2.57484 -0.00010 0.00000 0.00048 0.00048 2.57532 R13 2.72360 -0.00002 0.00000 -0.00063 -0.00063 2.72297 R14 2.86175 -0.00013 0.00000 -0.00029 -0.00029 2.86146 R15 2.06372 -0.00015 0.00000 -0.00038 -0.00038 2.06334 R16 2.06369 -0.00015 0.00000 -0.00041 -0.00041 2.06328 R17 2.06472 -0.00001 0.00000 -0.00001 -0.00001 2.06470 R18 2.06351 -0.00015 0.00000 -0.00043 -0.00043 2.06308 R19 2.06353 -0.00016 0.00000 -0.00044 -0.00044 2.06309 R20 2.06373 0.00025 0.00000 0.00077 0.00077 2.06450 R21 2.05810 -0.00024 0.00000 0.00025 0.00025 2.05835 R22 2.07485 -0.00030 0.00000 -0.00087 -0.00087 2.07398 A1 2.07426 0.00024 0.00000 0.00054 0.00054 2.07480 A2 2.15473 -0.00017 0.00000 -0.00180 -0.00181 2.15292 A3 2.05415 -0.00006 0.00000 0.00133 0.00132 2.05547 A4 2.23151 -0.00026 0.00000 -0.00048 -0.00087 2.23064 A5 2.04474 0.00023 0.00000 0.00307 0.00268 2.04742 A6 2.00564 0.00015 0.00000 -0.00012 -0.00051 2.00513 A7 2.07801 0.00258 0.00000 0.02376 0.02288 2.10089 A8 2.06797 0.00421 0.00000 0.03066 0.02985 2.09782 A9 2.07405 -0.00680 0.00000 -0.02636 -0.02790 2.04615 A10 1.95293 0.00062 0.00000 0.00333 0.00333 1.95626 A11 1.92333 -0.00127 0.00000 -0.00352 -0.00352 1.91981 A12 1.90652 0.00020 0.00000 0.00146 0.00147 1.90799 A13 1.89281 0.00022 0.00000 -0.00181 -0.00181 1.89101 A14 1.89840 -0.00035 0.00000 -0.00471 -0.00471 1.89369 A15 1.88859 0.00059 0.00000 0.00531 0.00531 1.89391 A16 2.21093 -0.00002 0.00000 0.00007 0.00006 2.21099 A17 1.93621 0.00013 0.00000 0.00067 0.00067 1.93687 A18 2.13605 -0.00011 0.00000 -0.00074 -0.00074 2.13531 A19 2.02274 0.00005 0.00000 0.00013 0.00013 2.02287 A20 1.87933 0.00005 0.00000 0.00026 0.00026 1.87959 A21 1.90065 0.00003 0.00000 0.00018 0.00018 1.90082 A22 1.90061 -0.00004 0.00000 0.00033 0.00033 1.90093 A23 1.95279 -0.00004 0.00000 -0.00037 -0.00037 1.95241 A24 1.95291 0.00000 0.00000 -0.00017 -0.00017 1.95274 A25 1.87662 0.00001 0.00000 -0.00019 -0.00019 1.87643 A26 1.91575 0.00003 0.00000 0.00020 0.00020 1.91595 A27 1.93790 -0.00002 0.00000 -0.00017 -0.00017 1.93773 A28 1.93792 -0.00002 0.00000 0.00001 0.00001 1.93793 A29 1.88989 -0.00000 0.00000 0.00001 0.00001 1.88990 A30 1.88990 -0.00000 0.00000 0.00004 0.00004 1.88993 A31 1.89113 0.00001 0.00000 -0.00010 -0.00010 1.89104 A32 1.91841 0.00090 0.00000 0.00526 0.00526 1.92367 A33 1.91265 -0.00067 0.00000 -0.00028 -0.00028 1.91236 A34 1.95602 -0.00039 0.00000 -0.00349 -0.00349 1.95253 A35 1.89162 0.00009 0.00000 0.00178 0.00177 1.89339 A36 1.89122 -0.00013 0.00000 -0.00107 -0.00107 1.89015 A37 1.89260 0.00022 0.00000 -0.00213 -0.00214 1.89046 D1 -3.13410 0.00161 0.00000 0.03176 0.03207 -3.10203 D2 0.06546 -0.00109 0.00000 -0.02305 -0.02337 0.04210 D3 0.01758 0.00126 0.00000 0.02381 0.02413 0.04170 D4 -3.06605 -0.00144 0.00000 -0.03100 -0.03131 -3.09736 D5 0.00378 -0.00030 0.00000 0.00603 0.00603 0.00980 D6 -3.13609 0.00022 0.00000 0.01076 0.01076 -3.12534 D7 3.13587 0.00003 0.00000 0.01350 0.01351 -3.13381 D8 -0.00400 0.00055 0.00000 0.01823 0.01823 0.01424 D9 -0.00000 -0.00296 0.00000 0.00000 0.00000 0.00000 D10 -2.76326 -0.00145 0.00000 -0.07473 -0.07642 -2.83968 D11 3.08472 -0.00030 0.00000 0.05386 0.05439 3.13911 D12 0.32146 0.00121 0.00000 -0.02086 -0.02203 0.29943 D13 -1.22297 -0.00037 0.00000 -0.07258 -0.07207 -1.29504 D14 0.88451 -0.00054 0.00000 -0.07507 -0.07457 0.80995 D15 2.95711 -0.00046 0.00000 -0.06980 -0.06929 2.88783 D16 1.53897 0.00052 0.00000 0.01486 0.01435 1.55333 D17 -2.63673 0.00035 0.00000 0.01237 0.01186 -2.62487 D18 -0.56413 0.00043 0.00000 0.01765 0.01714 -0.54700 D19 -2.54652 0.00013 0.00000 0.05509 0.05471 -2.49182 D20 -0.46943 0.00038 0.00000 0.06029 0.05992 -0.40952 D21 1.63253 -0.00006 0.00000 0.05514 0.05477 1.68730 D22 0.97253 -0.00041 0.00000 -0.03044 -0.03007 0.94246 D23 3.04962 -0.00017 0.00000 -0.02523 -0.02486 3.02476 D24 -1.13161 -0.00061 0.00000 -0.03038 -0.03000 -1.16161 D25 3.14100 -0.00039 0.00000 -0.00642 -0.00642 3.13458 D26 0.00104 0.00010 0.00000 -0.00193 -0.00193 -0.00089 D27 3.13933 -0.00000 0.00000 -0.00223 -0.00223 3.13710 D28 -1.02311 -0.00001 0.00000 -0.00242 -0.00242 -1.02553 D29 1.01844 -0.00001 0.00000 -0.00237 -0.00237 1.01608 D30 3.14150 0.00002 0.00000 0.00022 0.00022 -3.14148 D31 -1.05271 0.00003 0.00000 0.00026 0.00026 -1.05245 D32 1.05249 0.00002 0.00000 0.00003 0.00003 1.05252 D33 1.05356 -0.00002 0.00000 0.00005 0.00005 1.05361 D34 -3.14064 -0.00001 0.00000 0.00009 0.00009 -3.14055 D35 -1.03545 -0.00003 0.00000 -0.00013 -0.00013 -1.03558 D36 -1.05373 0.00000 0.00000 0.00068 0.00068 -1.05305 D37 1.03525 0.00001 0.00000 0.00073 0.00073 1.03598 D38 3.14045 -0.00001 0.00000 0.00050 0.00050 3.14095 Item Value Threshold Converged? Maximum Force 0.006191 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.156568 0.001800 NO RMS Displacement 0.043143 0.001200 NO Predicted change in Energy=-4.337725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180823 -0.054468 0.116045 2 6 0 1.031905 -0.238037 0.692114 3 7 0 1.330006 -0.250127 2.012203 4 6 0 0.288620 -0.050927 3.000557 5 1 0 -0.036306 0.996546 3.052494 6 1 0 -0.578146 -0.667759 2.758750 7 1 0 0.660989 -0.346558 3.981315 8 6 0 -0.288866 -0.128432 -1.333798 9 8 0 0.612662 -0.353014 -2.119198 10 8 0 -1.569652 0.099574 -1.739792 11 6 0 -1.795483 0.060119 -3.162371 12 6 0 -3.266233 0.328653 -3.402463 13 1 0 -3.475890 0.306378 -4.474522 14 1 0 -3.886742 -0.426700 -2.916363 15 1 0 -3.553514 1.309070 -3.017561 16 1 0 -1.161817 0.808768 -3.642135 17 1 0 -1.493161 -0.918040 -3.541748 18 1 0 -1.080755 0.147623 0.678085 19 6 0 2.703933 -0.085728 2.452167 20 1 0 2.900942 -0.719631 3.319855 21 1 0 3.381145 -0.377473 1.650484 22 1 0 2.923363 0.953675 2.727867 23 1 0 1.878568 -0.393514 0.031321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355087 0.000000 3 N 2.432345 1.353383 0.000000 4 C 2.922465 2.432364 1.449486 0.000000 5 H 3.122218 2.869959 2.122076 1.097941 0.000000 6 H 2.741876 2.654790 2.091122 1.090980 1.774764 7 H 3.966646 3.311828 2.081894 1.089927 1.775628 8 C 1.455743 2.420902 3.719042 4.373343 4.535297 9 O 2.390619 2.844724 4.194477 5.138887 5.384131 10 O 2.323081 3.577184 4.754763 5.093794 5.110940 11 C 3.656264 4.789579 6.053193 6.506728 6.526572 12 C 4.695363 5.963278 7.125939 7.333467 7.248792 13 H 5.662241 6.878279 8.092214 8.377113 8.304399 14 H 4.802904 6.103260 7.178885 7.251538 7.244221 15 H 4.801434 6.097646 7.181810 7.268379 7.022392 16 H 3.978875 4.969299 6.269129 6.853336 6.791178 17 H 3.980884 4.976338 6.265999 6.835817 7.019408 18 H 1.080096 2.147617 2.783854 2.703422 2.729352 19 C 3.712178 2.432420 1.451989 2.477030 3.006762 20 H 4.494899 3.260408 2.097195 2.715390 3.412356 21 H 3.891844 2.541032 2.086679 3.390138 3.941133 22 H 4.180184 3.023588 2.121344 2.832923 2.977727 23 H 2.088833 1.085200 2.060431 3.385508 3.837512 6 7 8 9 10 6 H 0.000000 7 H 1.770110 0.000000 8 C 4.138056 5.403723 0.000000 9 O 5.031050 6.100708 1.216571 0.000000 10 O 4.669986 6.156773 1.362803 2.260815 0.000000 11 C 6.088628 7.565176 2.376789 2.656700 1.440933 12 C 6.795528 8.390421 3.654178 4.142134 2.386491 13 H 7.852776 9.436168 4.495590 4.764306 3.339949 14 H 6.573570 8.262339 3.941850 4.570070 2.651450 15 H 6.791645 8.335911 3.944540 4.574561 2.651656 16 H 6.594857 7.923030 2.639850 2.611102 2.070796 17 H 6.371512 7.846237 2.636067 2.603343 2.070854 18 H 2.290552 3.766857 2.179671 3.308035 2.467278 19 C 3.347356 2.565141 4.826199 5.034107 5.989189 20 H 3.524426 2.365185 5.672819 5.912185 6.801275 21 H 4.121711 3.582314 4.736765 4.677135 6.019297 22 H 3.858829 2.894836 5.290226 5.526374 6.393485 23 H 3.680968 4.133662 2.575187 2.495774 3.907710 11 12 13 14 15 11 C 0.000000 12 C 1.514219 0.000000 13 H 2.146194 1.092594 0.000000 14 H 2.161220 1.091734 1.770329 0.000000 15 H 2.161369 1.091740 1.770353 1.770361 0.000000 16 H 1.091871 2.171755 2.510019 3.078691 2.522024 17 H 1.091843 2.171964 2.510076 2.522250 3.078935 18 H 3.907377 4.632490 5.684297 4.596027 4.595791 19 C 7.196461 8.372054 9.291016 8.507313 8.427279 20 H 8.042616 9.182729 10.122697 9.222195 9.270301 21 H 7.081846 8.379649 9.219668 8.583746 8.527870 22 H 7.600056 8.733997 9.656284 8.952111 8.665228 23 H 4.889182 6.227470 7.032971 6.475240 6.457708 16 17 18 19 20 16 H 0.000000 17 H 1.761173 0.000000 18 H 4.371269 4.371808 0.000000 19 C 7.272185 7.364466 4.186369 0.000000 20 H 8.204348 8.150405 4.856438 1.092487 0.000000 21 H 7.075132 7.142153 4.596720 1.089232 1.770442 22 H 7.568792 7.894116 4.569933 1.097505 1.775079 23 H 4.917693 4.940699 3.077130 2.576132 3.459199 21 22 23 21 H 0.000000 22 H 1.772645 0.000000 23 H 2.209001 3.190278 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8960811 0.4822475 0.4349538 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.0023917187 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.51D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.001668 0.019363 -0.009803 Rot= 0.999999 0.001086 -0.000322 -0.000678 Ang= 0.15 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 Symmetry not 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) = -479.925139210 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068924 -0.001567822 0.000274722 2 6 0.000509829 0.002830803 -0.000912038 3 7 -0.000541721 -0.002163434 0.000439204 4 6 -0.000290535 0.001335611 0.000127693 5 1 -0.000086961 -0.000066982 0.000078779 6 1 0.000051085 -0.000056074 0.000051036 7 1 0.000017082 -0.000073560 -0.000005659 8 6 -0.000025622 -0.000049679 0.000011163 9 8 0.000020319 0.000006728 -0.000026229 10 8 0.000004899 -0.000015622 0.000042035 11 6 -0.000003066 0.000016155 -0.000031958 12 6 0.000009967 -0.000009914 0.000001474 13 1 -0.000002183 0.000001490 0.000000272 14 1 -0.000003566 -0.000003938 -0.000000289 15 1 0.000005959 0.000001119 0.000002436 16 1 0.000000755 -0.000000722 -0.000012713 17 1 -0.000002823 0.000001150 0.000004800 18 1 0.000023643 0.000091733 0.000025097 19 6 0.000372107 -0.000251296 0.000005414 20 1 0.000000990 -0.000031629 -0.000040039 21 1 0.000054667 0.000044493 0.000005565 22 1 0.000023464 -0.000034620 -0.000013728 23 1 -0.000069366 -0.000003991 -0.000027040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830803 RMS 0.000524221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202099 RMS 0.000218384 Search for a local minimum. Step number 2 out of a maximum of 107 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.36D-04 DEPred=-4.34D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D+00 6.2814D-01 Trust test= 1.00D+00 RLast= 2.09D-01 DXMaxT set to 3.00D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00225 0.00241 0.00276 0.00627 Eigenvalues --- 0.00771 0.01922 0.02167 0.02481 0.03008 Eigenvalues --- 0.05324 0.05645 0.05686 0.05783 0.06699 Eigenvalues --- 0.06873 0.07244 0.07398 0.07773 0.10932 Eigenvalues --- 0.12142 0.12978 0.13611 0.14054 0.15462 Eigenvalues --- 0.15890 0.16011 0.16276 0.16588 0.17086 Eigenvalues --- 0.18295 0.19384 0.19999 0.20423 0.21472 Eigenvalues --- 0.22409 0.22872 0.25336 0.27611 0.28330 Eigenvalues --- 0.30468 0.32828 0.33023 0.33656 0.33762 Eigenvalues --- 0.34529 0.34558 0.34625 0.34673 0.34778 Eigenvalues --- 0.34804 0.35015 0.35242 0.35696 0.36163 Eigenvalues --- 0.36608 0.37009 0.38911 0.44979 0.49236 Eigenvalues --- 0.59548 0.891071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91067520D-05 EMin= 1.53580606D-03 Quartic linear search produced a step of 0.04996. Iteration 1 RMS(Cart)= 0.01726828 RMS(Int)= 0.00020101 Iteration 2 RMS(Cart)= 0.00027622 RMS(Int)= 0.00003747 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003747 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000526 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 -0.00030 0.00011 -0.00012 -0.00001 2.56074 R2 2.75096 0.00001 -0.00008 -0.00045 -0.00054 2.75042 R3 2.04109 0.00001 -0.00002 0.00004 0.00002 2.04110 R4 2.55752 0.00056 -0.00039 0.00007 -0.00032 2.55720 R5 2.05073 -0.00004 0.00002 -0.00031 -0.00029 2.05044 R6 2.73913 0.00055 -0.00030 0.00137 0.00106 2.74019 R7 2.74386 0.00038 -0.00034 0.00044 0.00010 2.74396 R8 2.07481 -0.00003 -0.00002 -0.00067 -0.00069 2.07412 R9 2.06165 -0.00002 -0.00002 0.00048 0.00046 2.06211 R10 2.05966 0.00002 0.00001 -0.00006 -0.00005 2.05962 R11 2.29899 0.00003 -0.00000 0.00029 0.00028 2.29927 R12 2.57532 -0.00001 0.00002 -0.00008 -0.00006 2.57527 R13 2.72297 0.00004 -0.00003 -0.00022 -0.00025 2.72271 R14 2.86146 -0.00001 -0.00001 0.00003 0.00001 2.86147 R15 2.06334 0.00001 -0.00002 0.00006 0.00004 2.06338 R16 2.06328 -0.00000 -0.00002 0.00003 0.00001 2.06329 R17 2.06470 0.00000 -0.00000 0.00001 0.00001 2.06471 R18 2.06308 0.00000 -0.00002 0.00002 -0.00000 2.06308 R19 2.06309 0.00000 -0.00002 0.00002 -0.00000 2.06309 R20 2.06450 -0.00001 0.00004 0.00029 0.00033 2.06483 R21 2.05835 0.00002 0.00001 -0.00016 -0.00015 2.05820 R22 2.07398 -0.00003 -0.00004 -0.00030 -0.00034 2.07364 A1 2.07480 -0.00001 0.00003 -0.00016 -0.00013 2.07467 A2 2.15292 -0.00003 -0.00009 -0.00024 -0.00033 2.15259 A3 2.05547 0.00003 0.00007 0.00039 0.00045 2.05592 A4 2.23064 -0.00029 -0.00004 -0.00209 -0.00216 2.22848 A5 2.04742 0.00008 0.00013 0.00042 0.00053 2.04794 A6 2.00513 0.00021 -0.00003 0.00168 0.00163 2.00676 A7 2.10089 0.00002 0.00114 0.00004 0.00098 2.10187 A8 2.09782 -0.00014 0.00149 0.00223 0.00353 2.10136 A9 2.04615 0.00007 -0.00139 0.00483 0.00321 2.04937 A10 1.95626 0.00024 0.00017 0.00085 0.00101 1.95727 A11 1.91981 -0.00005 -0.00018 0.00025 0.00007 1.91988 A12 1.90799 -0.00010 0.00007 -0.00093 -0.00086 1.90713 A13 1.89101 -0.00004 -0.00009 0.00027 0.00018 1.89119 A14 1.89369 -0.00002 -0.00024 0.00076 0.00053 1.89422 A15 1.89391 -0.00004 0.00027 -0.00125 -0.00098 1.89293 A16 2.21099 0.00001 0.00000 -0.00008 -0.00008 2.21091 A17 1.93687 0.00000 0.00003 0.00027 0.00030 1.93718 A18 2.13531 -0.00001 -0.00004 -0.00019 -0.00023 2.13508 A19 2.02287 -0.00001 0.00001 0.00005 0.00006 2.02292 A20 1.87959 -0.00001 0.00001 0.00002 0.00004 1.87963 A21 1.90082 0.00001 0.00001 0.00025 0.00025 1.90108 A22 1.90093 -0.00000 0.00002 0.00005 0.00007 1.90100 A23 1.95241 0.00000 -0.00002 -0.00007 -0.00009 1.95233 A24 1.95274 0.00000 -0.00001 -0.00011 -0.00012 1.95263 A25 1.87643 -0.00000 -0.00001 -0.00013 -0.00014 1.87629 A26 1.91595 0.00000 0.00001 0.00003 0.00004 1.91599 A27 1.93773 0.00000 -0.00001 0.00006 0.00005 1.93778 A28 1.93793 -0.00001 0.00000 -0.00010 -0.00010 1.93784 A29 1.88990 -0.00000 0.00000 0.00002 0.00002 1.88992 A30 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A31 1.89104 0.00000 -0.00000 -0.00000 -0.00001 1.89103 A32 1.92367 -0.00003 0.00026 0.00064 0.00090 1.92458 A33 1.91236 0.00007 -0.00001 -0.00006 -0.00007 1.91229 A34 1.95253 0.00003 -0.00017 0.00026 0.00008 1.95262 A35 1.89339 -0.00003 0.00009 -0.00030 -0.00021 1.89318 A36 1.89015 0.00001 -0.00005 0.00000 -0.00005 1.89010 A37 1.89046 -0.00006 -0.00011 -0.00058 -0.00069 1.88977 D1 -3.10203 0.00046 0.00160 0.00183 0.00345 -3.09858 D2 0.04210 -0.00034 -0.00117 -0.00136 -0.00254 0.03955 D3 0.04170 0.00047 0.00121 0.00376 0.00498 0.04668 D4 -3.09736 -0.00033 -0.00156 0.00056 -0.00102 -3.09837 D5 0.00980 -0.00001 0.00030 -0.00203 -0.00173 0.00807 D6 -3.12534 -0.00001 0.00054 -0.00277 -0.00223 -3.12757 D7 -3.13381 -0.00001 0.00067 -0.00385 -0.00318 -3.13699 D8 0.01424 -0.00001 0.00091 -0.00459 -0.00367 0.01056 D9 0.00000 -0.00120 0.00000 0.00000 0.00000 0.00000 D10 -2.83968 -0.00103 -0.00382 -0.02807 -0.03197 -2.87165 D11 3.13911 -0.00042 0.00272 0.00313 0.00587 -3.13820 D12 0.29943 -0.00025 -0.00110 -0.02494 -0.02610 0.27333 D13 -1.29504 0.00011 -0.00360 0.01316 0.00959 -1.28545 D14 0.80995 0.00019 -0.00373 0.01423 0.01053 0.82048 D15 2.88783 0.00005 -0.00346 0.01229 0.00886 2.89668 D16 1.55333 -0.00009 0.00072 0.04002 0.04070 1.59403 D17 -2.62487 -0.00002 0.00059 0.04108 0.04165 -2.58323 D18 -0.54700 -0.00015 0.00086 0.03914 0.03997 -0.50703 D19 -2.49182 -0.00006 0.00273 0.03478 0.03751 -2.45431 D20 -0.40952 -0.00006 0.00299 0.03477 0.03776 -0.37175 D21 1.68730 -0.00007 0.00274 0.03416 0.03690 1.72420 D22 0.94246 0.00012 -0.00150 0.00836 0.00686 0.94932 D23 3.02476 0.00011 -0.00124 0.00835 0.00711 3.03187 D24 -1.16161 0.00010 -0.00150 0.00775 0.00625 -1.15536 D25 3.13458 -0.00000 -0.00032 0.00088 0.00056 3.13514 D26 -0.00089 -0.00000 -0.00010 0.00019 0.00009 -0.00080 D27 3.13710 -0.00000 -0.00011 0.00001 -0.00010 3.13699 D28 -1.02553 -0.00000 -0.00012 0.00009 -0.00004 -1.02556 D29 1.01608 0.00000 -0.00012 0.00009 -0.00002 1.01605 D30 -3.14148 0.00000 0.00001 -0.00037 -0.00036 3.14135 D31 -1.05245 0.00000 0.00001 -0.00029 -0.00028 -1.05273 D32 1.05252 0.00000 0.00000 -0.00032 -0.00032 1.05220 D33 1.05361 -0.00000 0.00000 -0.00065 -0.00065 1.05296 D34 -3.14055 -0.00000 0.00000 -0.00057 -0.00056 -3.14111 D35 -1.03558 -0.00000 -0.00001 -0.00060 -0.00061 -1.03619 D36 -1.05305 -0.00000 0.00003 -0.00036 -0.00032 -1.05337 D37 1.03598 -0.00000 0.00004 -0.00028 -0.00024 1.03574 D38 3.14095 -0.00000 0.00002 -0.00031 -0.00028 3.14066 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.085125 0.001800 NO RMS Displacement 0.017282 0.001200 NO Predicted change in Energy=-1.633908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179113 -0.041718 0.114524 2 6 0 1.034675 -0.220331 0.689908 3 7 0 1.330408 -0.232661 2.010353 4 6 0 0.286828 -0.039913 2.998498 5 1 0 -0.050640 1.003429 3.045668 6 1 0 -0.572786 -0.668748 2.761020 7 1 0 0.663543 -0.326836 3.980154 8 6 0 -0.287826 -0.118180 -1.334855 9 8 0 0.614433 -0.339231 -2.120650 10 8 0 -1.570039 0.102034 -1.740546 11 6 0 -1.796503 0.058656 -3.162774 12 6 0 -3.268873 0.318537 -3.402502 13 1 0 -3.478993 0.293449 -4.474411 14 1 0 -3.884913 -0.439481 -2.914872 15 1 0 -3.561362 1.297941 -3.018953 16 1 0 -1.167352 0.809817 -3.644601 17 1 0 -1.489060 -0.918526 -3.540566 18 1 0 -1.078868 0.159479 0.677185 19 6 0 2.706048 -0.102196 2.456466 20 1 0 2.893281 -0.764677 3.304977 21 1 0 3.379879 -0.379453 1.646937 22 1 0 2.940795 0.924946 2.763049 23 1 0 1.881184 -0.376337 0.029298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355084 0.000000 3 N 2.430901 1.353213 0.000000 4 C 2.921372 2.433396 1.450049 0.000000 5 H 3.114554 2.867944 2.122991 1.097576 0.000000 6 H 2.748106 2.659796 2.091846 1.091222 1.774778 7 H 3.966669 3.312824 2.081753 1.089903 1.775648 8 C 1.455459 2.420559 3.717822 4.371990 4.528051 9 O 2.390446 2.844288 4.193944 5.138345 5.379210 10 O 2.323063 3.577088 4.753299 5.091821 5.101855 11 C 3.656050 4.789213 6.051750 6.504710 6.518081 12 C 4.695303 5.963113 7.124339 7.331050 7.239130 13 H 5.662143 6.878035 8.090692 8.374778 8.295135 14 H 4.802958 6.102853 7.176363 7.247829 7.232681 15 H 4.801351 6.097898 7.180952 7.266921 7.013668 16 H 3.979038 4.969717 6.269295 6.853279 6.785589 17 H 3.980506 4.975301 6.263586 6.832649 7.010095 18 H 1.080105 2.147436 2.781316 2.700625 2.716471 19 C 3.716518 2.434783 1.452041 2.479981 3.028019 20 H 4.487903 3.254123 2.098015 2.722647 3.443851 21 H 3.889574 2.537954 2.086613 3.392487 3.954400 22 H 4.205111 3.040209 2.121309 2.833713 3.005780 23 H 2.089033 1.085045 2.061208 3.386931 3.838514 6 7 8 9 10 6 H 0.000000 7 H 1.769662 0.000000 8 C 4.142525 5.403514 0.000000 9 O 5.034756 6.101014 1.216720 0.000000 10 O 4.674688 6.156235 1.362773 2.260777 0.000000 11 C 6.092449 7.564513 2.376692 2.656491 1.440799 12 C 6.799458 8.389518 3.654111 4.141964 2.386422 13 H 7.856419 9.435308 4.495532 4.764096 3.339875 14 H 6.575599 8.260904 3.941919 4.570006 2.651589 15 H 6.797613 8.335300 3.944316 4.574335 2.651394 16 H 6.600881 7.923449 2.640013 2.611033 2.070879 17 H 6.372749 7.845064 2.636035 2.603157 2.070790 18 H 2.298792 3.765913 2.179713 3.308151 2.467787 19 C 3.341330 2.558107 4.830905 5.037959 5.995126 20 H 3.509802 2.370505 5.662635 5.900134 6.791886 21 H 4.116848 3.581222 4.734069 4.673759 6.017355 22 H 3.858123 2.869525 5.320236 5.555234 6.427066 23 H 3.683718 4.134533 2.575298 2.495658 3.907957 11 12 13 14 15 11 C 0.000000 12 C 1.514226 0.000000 13 H 2.146228 1.092597 0.000000 14 H 2.161263 1.091733 1.770345 0.000000 15 H 2.161305 1.091738 1.770352 1.770354 0.000000 16 H 1.091893 2.171717 2.509763 3.078699 2.522099 17 H 1.091848 2.171893 2.510136 2.522120 3.078838 18 H 3.907742 4.633063 5.684848 4.597338 4.595684 19 C 7.202409 8.378795 9.297759 8.509160 8.439255 20 H 8.031423 9.172555 10.111597 9.205226 9.268705 21 H 7.079561 8.377943 9.217800 8.578515 8.530241 22 H 7.635956 8.771643 9.695014 8.982802 8.709117 23 H 4.889164 6.227615 7.033030 6.474566 6.458820 16 17 18 19 20 16 H 0.000000 17 H 1.761105 0.000000 18 H 4.371339 4.372616 0.000000 19 C 7.284093 7.364082 4.190453 0.000000 20 H 8.201488 8.129578 4.851527 1.092661 0.000000 21 H 7.077573 7.134939 4.594703 1.089154 1.770388 22 H 7.612365 7.921967 4.592870 1.097325 1.775041 23 H 4.919153 4.939275 3.077136 2.578119 3.450395 21 22 23 21 H 0.000000 22 H 1.771993 0.000000 23 H 2.205188 3.207727 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8999092 0.4821479 0.4346924 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9592278972 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.48D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= 0.000445 0.008400 -0.000996 Rot= 1.000000 -0.000053 -0.000002 -0.000579 Ang= -0.07 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 Symmetry not 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) = -479.925158972 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187873 -0.001205121 0.000086543 2 6 0.000357249 0.002200479 -0.000239194 3 7 -0.000429721 -0.001907597 0.000190665 4 6 0.000051748 0.000892388 0.000062494 5 1 0.000003211 0.000008083 0.000002830 6 1 -0.000029676 0.000014976 -0.000011364 7 1 -0.000016552 0.000022137 -0.000014269 8 6 0.000111800 0.000057989 -0.000035469 9 8 -0.000026560 -0.000012765 0.000008821 10 8 -0.000062091 0.000008154 0.000052716 11 6 -0.000008345 -0.000011166 -0.000088403 12 6 0.000009495 0.000001568 0.000005003 13 1 -0.000001906 -0.000000614 0.000000873 14 1 -0.000002980 -0.000005047 0.000002004 15 1 -0.000001849 0.000004465 0.000001400 16 1 0.000000131 0.000001447 0.000011152 17 1 -0.000000392 -0.000002088 0.000004181 18 1 0.000005848 -0.000000991 0.000009299 19 6 0.000211164 -0.000084586 -0.000012557 20 1 0.000012905 -0.000013011 -0.000013352 21 1 0.000018500 0.000003832 -0.000004519 22 1 -0.000031640 -0.000023603 -0.000008087 23 1 0.000017534 0.000051072 -0.000010767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200479 RMS 0.000404287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023784 RMS 0.000161349 Search for a local minimum. Step number 3 out of a maximum of 107 on scan point 31 out of 31 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 1 2 3 DE= -1.98D-05 DEPred=-1.63D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D+00 3.2109D-01 Trust test= 1.21D+00 RLast= 1.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 Eigenvalues --- 0.00138 0.00212 0.00241 0.00276 0.00537 Eigenvalues --- 0.00770 0.01923 0.02167 0.02526 0.03188 Eigenvalues --- 0.05325 0.05645 0.05686 0.05783 0.06731 Eigenvalues --- 0.06871 0.07251 0.07423 0.07781 0.10931 Eigenvalues --- 0.12147 0.12980 0.13612 0.14046 0.15462 Eigenvalues --- 0.15893 0.16011 0.16277 0.16637 0.17049 Eigenvalues --- 0.18307 0.19384 0.20057 0.20477 0.21501 Eigenvalues --- 0.22437 0.22899 0.25295 0.27599 0.28313 Eigenvalues --- 0.30430 0.32750 0.32841 0.33643 0.33765 Eigenvalues --- 0.34528 0.34558 0.34626 0.34674 0.34762 Eigenvalues --- 0.34802 0.34991 0.35225 0.35683 0.36108 Eigenvalues --- 0.36443 0.36917 0.38908 0.45041 0.49044 Eigenvalues --- 0.59567 0.891131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.36442477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39503 -0.39503 Iteration 1 RMS(Cart)= 0.00826766 RMS(Int)= 0.00004896 Iteration 2 RMS(Cart)= 0.00006566 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001729 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 -0.00003 -0.00000 0.00008 0.00007 2.56081 R2 2.75042 0.00003 -0.00021 0.00011 -0.00010 2.75032 R3 2.04110 -0.00000 0.00001 -0.00004 -0.00003 2.04107 R4 2.55720 0.00015 -0.00013 -0.00008 -0.00021 2.55699 R5 2.05044 0.00001 -0.00012 0.00008 -0.00004 2.05040 R6 2.74019 0.00015 0.00042 -0.00022 0.00020 2.74039 R7 2.74396 0.00018 0.00004 0.00013 0.00016 2.74412 R8 2.07412 0.00001 -0.00027 0.00010 -0.00017 2.07394 R9 2.06211 0.00002 0.00018 -0.00005 0.00013 2.06224 R10 2.05962 -0.00002 -0.00002 -0.00001 -0.00003 2.05959 R11 2.29927 -0.00002 0.00011 -0.00004 0.00007 2.29934 R12 2.57527 0.00007 -0.00002 0.00021 0.00019 2.57546 R13 2.72271 0.00007 -0.00010 0.00022 0.00012 2.72283 R14 2.86147 -0.00000 0.00001 -0.00001 -0.00001 2.86146 R15 2.06338 -0.00000 0.00002 -0.00002 -0.00001 2.06337 R16 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R17 2.06471 -0.00000 0.00000 0.00000 0.00000 2.06471 R18 2.06308 0.00001 -0.00000 0.00002 0.00002 2.06310 R19 2.06309 0.00000 -0.00000 0.00001 0.00001 2.06310 R20 2.06483 -0.00000 0.00013 0.00008 0.00021 2.06504 R21 2.05820 0.00001 -0.00006 -0.00002 -0.00008 2.05813 R22 2.07364 -0.00003 -0.00013 -0.00013 -0.00027 2.07337 A1 2.07467 0.00000 -0.00005 -0.00011 -0.00016 2.07450 A2 2.15259 -0.00001 -0.00013 0.00024 0.00011 2.15270 A3 2.05592 0.00001 0.00018 -0.00013 0.00005 2.05597 A4 2.22848 -0.00003 -0.00085 0.00052 -0.00033 2.22815 A5 2.04794 0.00001 0.00021 -0.00037 -0.00017 2.04778 A6 2.00676 0.00002 0.00064 -0.00014 0.00050 2.00726 A7 2.10187 0.00001 0.00039 0.00053 0.00081 2.10269 A8 2.10136 -0.00007 0.00140 -0.00004 0.00126 2.10261 A9 2.04937 -0.00000 0.00127 0.00037 0.00154 2.05091 A10 1.95727 -0.00002 0.00040 -0.00074 -0.00034 1.95693 A11 1.91988 0.00002 0.00003 0.00019 0.00022 1.92009 A12 1.90713 0.00002 -0.00034 0.00063 0.00029 1.90743 A13 1.89119 -0.00001 0.00007 -0.00017 -0.00010 1.89108 A14 1.89422 -0.00001 0.00021 -0.00041 -0.00021 1.89401 A15 1.89293 0.00000 -0.00039 0.00053 0.00014 1.89307 A16 2.21091 0.00002 -0.00003 0.00016 0.00013 2.21104 A17 1.93718 -0.00001 0.00012 -0.00009 0.00003 1.93721 A18 2.13508 -0.00000 -0.00009 -0.00006 -0.00015 2.13493 A19 2.02292 -0.00001 0.00002 -0.00006 -0.00004 2.02288 A20 1.87963 -0.00001 0.00001 -0.00009 -0.00008 1.87955 A21 1.90108 -0.00000 0.00010 -0.00015 -0.00005 1.90103 A22 1.90100 0.00000 0.00003 -0.00001 0.00002 1.90102 A23 1.95233 0.00001 -0.00003 0.00007 0.00004 1.95236 A24 1.95263 0.00000 -0.00005 0.00007 0.00002 1.95265 A25 1.87629 0.00000 -0.00006 0.00010 0.00004 1.87633 A26 1.91599 0.00000 0.00001 0.00001 0.00003 1.91601 A27 1.93778 -0.00000 0.00002 -0.00004 -0.00002 1.93776 A28 1.93784 0.00000 -0.00004 0.00005 0.00002 1.93785 A29 1.88992 -0.00000 0.00001 -0.00003 -0.00002 1.88990 A30 1.88993 -0.00000 -0.00000 0.00001 0.00000 1.88993 A31 1.89103 0.00000 -0.00000 -0.00000 -0.00000 1.89102 A32 1.92458 0.00001 0.00036 0.00020 0.00056 1.92514 A33 1.91229 0.00002 -0.00003 -0.00003 -0.00006 1.91223 A34 1.95262 -0.00004 0.00003 -0.00040 -0.00037 1.95225 A35 1.89318 -0.00001 -0.00008 -0.00007 -0.00015 1.89303 A36 1.89010 0.00001 -0.00002 -0.00000 -0.00002 1.89007 A37 1.88977 0.00001 -0.00027 0.00032 0.00004 1.88981 D1 -3.09858 0.00025 0.00136 -0.00308 -0.00171 -3.10029 D2 0.03955 -0.00031 -0.00100 -0.00039 -0.00139 0.03816 D3 0.04668 0.00027 0.00197 -0.00244 -0.00047 0.04621 D4 -3.09837 -0.00029 -0.00040 0.00025 -0.00015 -3.09853 D5 0.00807 0.00002 -0.00068 0.00084 0.00016 0.00823 D6 -3.12757 -0.00001 -0.00088 0.00052 -0.00036 -3.12793 D7 -3.13699 0.00000 -0.00126 0.00025 -0.00101 -3.13800 D8 0.01056 -0.00002 -0.00145 -0.00008 -0.00153 0.00903 D9 0.00000 -0.00102 0.00000 0.00000 -0.00000 0.00000 D10 -2.87165 -0.00077 -0.01263 -0.00373 -0.01636 -2.88801 D11 -3.13820 -0.00048 0.00232 -0.00263 -0.00031 -3.13851 D12 0.27333 -0.00023 -0.01031 -0.00636 -0.01667 0.25666 D13 -1.28545 0.00012 0.00379 -0.00843 -0.00464 -1.29009 D14 0.82048 0.00011 0.00416 -0.00901 -0.00484 0.81564 D15 2.89668 0.00013 0.00350 -0.00786 -0.00436 2.89232 D16 1.59403 -0.00013 0.01608 -0.00487 0.01121 1.60524 D17 -2.58323 -0.00015 0.01645 -0.00545 0.01100 -2.57222 D18 -0.50703 -0.00012 0.01579 -0.00430 0.01149 -0.49554 D19 -2.45431 -0.00011 0.01482 0.00504 0.01986 -2.43444 D20 -0.37175 -0.00011 0.01492 0.00506 0.01999 -0.35177 D21 1.72420 -0.00011 0.01458 0.00517 0.01976 1.74396 D22 0.94932 0.00013 0.00271 0.00139 0.00409 0.95341 D23 3.03187 0.00013 0.00281 0.00141 0.00421 3.03608 D24 -1.15536 0.00013 0.00247 0.00152 0.00398 -1.15138 D25 3.13514 0.00002 0.00022 0.00039 0.00061 3.13576 D26 -0.00080 -0.00001 0.00004 0.00008 0.00012 -0.00068 D27 3.13699 -0.00000 -0.00004 -0.00005 -0.00009 3.13690 D28 -1.02556 -0.00000 -0.00001 -0.00010 -0.00012 -1.02568 D29 1.01605 0.00000 -0.00001 -0.00007 -0.00008 1.01597 D30 3.14135 -0.00000 -0.00014 0.00026 0.00012 3.14147 D31 -1.05273 -0.00000 -0.00011 0.00021 0.00010 -1.05263 D32 1.05220 -0.00000 -0.00013 0.00021 0.00009 1.05229 D33 1.05296 0.00001 -0.00026 0.00046 0.00021 1.05317 D34 -3.14111 0.00000 -0.00022 0.00041 0.00018 -3.14093 D35 -1.03619 0.00001 -0.00024 0.00041 0.00017 -1.03601 D36 -1.05337 -0.00000 -0.00013 0.00024 0.00011 -1.05326 D37 1.03574 -0.00000 -0.00010 0.00018 0.00009 1.03582 D38 3.14066 -0.00000 -0.00011 0.00019 0.00008 3.14074 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.040614 0.001800 NO RMS Displacement 0.008267 0.001200 NO Predicted change in Energy=-2.690972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179529 -0.038175 0.114324 2 6 0 1.034824 -0.213298 0.689680 3 7 0 1.330305 -0.223934 2.010082 4 6 0 0.286761 -0.033268 2.998825 5 1 0 -0.049807 1.010148 3.048604 6 1 0 -0.573483 -0.660726 2.759668 7 1 0 0.663100 -0.322779 3.979846 8 6 0 -0.287618 -0.113756 -1.335092 9 8 0 0.615467 -0.331301 -2.120978 10 8 0 -1.570620 0.102123 -1.740959 11 6 0 -1.796651 0.058368 -3.163309 12 6 0 -3.269905 0.313063 -3.403142 13 1 0 -3.479850 0.287449 -4.475074 14 1 0 -3.883285 -0.447270 -2.915736 15 1 0 -3.565939 1.291333 -3.019401 16 1 0 -1.170100 0.811954 -3.644730 17 1 0 -1.485650 -0.917589 -3.541354 18 1 0 -1.079848 0.160658 0.676890 19 6 0 2.707084 -0.110081 2.457513 20 1 0 2.890329 -0.786169 3.296250 21 1 0 3.378542 -0.380230 1.643676 22 1 0 2.949050 0.910720 2.778804 23 1 0 1.881568 -0.367240 0.028921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355122 0.000000 3 N 2.430639 1.353102 0.000000 4 C 2.921951 2.433959 1.450154 0.000000 5 H 3.118623 2.870150 2.122779 1.097484 0.000000 6 H 2.746018 2.659266 2.092145 1.091293 1.774695 7 H 3.966521 3.312908 2.082043 1.089886 1.775428 8 C 1.455405 2.420427 3.717527 4.372554 4.531722 9 O 2.390505 2.844219 4.193826 5.138993 5.382067 10 O 2.323122 3.577127 4.753104 5.092519 5.106594 11 C 3.656129 4.789215 6.051572 6.505451 6.522669 12 C 4.695355 5.963132 7.124135 7.331780 7.244307 13 H 5.662219 6.878061 8.090510 8.375523 8.300194 14 H 4.802753 6.102588 7.176008 7.248636 7.238299 15 H 4.801625 6.098215 7.180873 7.267524 7.018756 16 H 3.979251 4.969904 6.269130 6.853733 6.789334 17 H 3.980365 4.974984 6.263322 6.833550 7.014653 18 H 1.080088 2.147521 2.781034 2.701224 2.721699 19 C 3.718634 2.435639 1.452128 2.481306 3.033932 20 H 4.484214 3.250429 2.098574 2.726516 3.454342 21 H 3.887902 2.535938 2.086614 3.393511 3.957341 22 H 4.217566 3.048297 2.121016 2.833250 3.012610 23 H 2.088946 1.085023 2.061415 3.387518 3.840038 6 7 8 9 10 6 H 0.000000 7 H 1.769797 0.000000 8 C 4.141009 5.403344 0.000000 9 O 5.034166 6.101016 1.216760 0.000000 10 O 4.672459 6.156108 1.362874 2.260807 0.000000 11 C 6.090558 7.564411 2.376801 2.656429 1.440862 12 C 6.796999 8.389359 3.654181 4.141892 2.386402 13 H 7.854139 9.435152 4.495642 4.764058 3.339893 14 H 6.573475 8.260398 3.941889 4.569887 2.651481 15 H 6.794334 8.335442 3.944434 4.574305 2.651402 16 H 6.598564 7.923535 2.640102 2.610959 2.070898 17 H 6.371884 7.844704 2.636099 2.603055 2.070858 18 H 2.295440 3.765780 2.179680 3.308199 2.467849 19 C 3.340153 2.557461 4.832402 5.038489 5.997579 20 H 3.507371 2.375412 5.656927 5.893069 6.786944 21 H 4.116140 3.582543 4.731257 4.670074 6.015199 22 H 3.857207 2.861746 5.333828 5.567413 6.442788 23 H 3.683801 4.134786 2.574908 2.495268 3.907733 11 12 13 14 15 11 C 0.000000 12 C 1.514221 0.000000 13 H 2.146244 1.092598 0.000000 14 H 2.161251 1.091744 1.770341 0.000000 15 H 2.161317 1.091744 1.770361 1.770365 0.000000 16 H 1.091890 2.171736 2.509884 3.078709 2.522079 17 H 1.091848 2.171905 2.510136 2.522152 3.078859 18 H 3.907863 4.633167 5.684964 4.597369 4.595828 19 C 7.204557 8.381570 9.300373 8.509904 8.444605 20 H 8.025393 9.167260 10.105707 9.197037 9.267517 21 H 7.076870 8.375731 9.215337 8.574781 8.530195 22 H 7.652248 8.789144 9.712774 8.997374 8.729784 23 H 4.888841 6.227322 7.032736 6.473866 6.458983 16 17 18 19 20 16 H 0.000000 17 H 1.761130 0.000000 18 H 4.371353 4.372742 0.000000 19 C 7.288352 7.363253 4.193420 0.000000 20 H 8.198676 8.119070 4.849726 1.092774 0.000000 21 H 7.076629 7.129772 4.593961 1.089113 1.770350 22 H 7.631444 7.934336 4.605720 1.097182 1.775001 23 H 4.919236 4.938411 3.077097 2.577920 3.445076 21 22 23 21 H 0.000000 22 H 1.771872 0.000000 23 H 2.201939 3.214741 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9016544 0.4820471 0.4345266 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9247358011 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.46D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000048 0.003727 -0.000208 Rot= 1.000000 -0.000035 0.000014 -0.000330 Ang= -0.04 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 Symmetry not 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) = -479.925161855 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219222 -0.001048375 -0.000038314 2 6 0.000328234 0.002144039 -0.000023146 3 7 -0.000310245 -0.001988251 0.000013333 4 6 0.000136034 0.000876799 0.000008731 5 1 -0.000002400 0.000013027 -0.000020549 6 1 -0.000003265 0.000003930 0.000019403 7 1 0.000000890 0.000001017 -0.000019199 8 6 0.000069116 0.000021597 -0.000006081 9 8 -0.000014222 -0.000000338 0.000018496 10 8 -0.000041571 0.000003767 0.000025061 11 6 0.000001451 -0.000001763 -0.000032673 12 6 0.000001954 -0.000002183 0.000002730 13 1 -0.000001368 0.000000998 -0.000000549 14 1 0.000000312 -0.000000217 0.000000056 15 1 0.000000058 0.000000726 0.000000713 16 1 -0.000001641 -0.000000534 0.000003701 17 1 -0.000000869 -0.000000419 0.000004462 18 1 -0.000000347 -0.000003406 0.000006147 19 6 0.000057093 -0.000031644 0.000017107 20 1 0.000007239 -0.000000779 0.000002834 21 1 0.000001584 0.000009219 0.000002421 22 1 -0.000022495 0.000001390 -0.000001624 23 1 0.000013678 0.000001402 0.000016940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144039 RMS 0.000393924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946267 RMS 0.000145384 Search for a local minimum. Step number 4 out of a maximum of 107 on scan point 31 out of 31 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 1 2 3 4 DE= -2.88D-06 DEPred=-2.69D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 5.0454D+00 1.4194D-01 Trust test= 1.07D+00 RLast= 4.73D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00114 0.00218 0.00241 0.00276 0.00583 Eigenvalues --- 0.00774 0.01924 0.02167 0.02489 0.03103 Eigenvalues --- 0.05325 0.05645 0.05686 0.05783 0.06752 Eigenvalues --- 0.06873 0.07234 0.07414 0.07778 0.10931 Eigenvalues --- 0.12141 0.12981 0.13611 0.14035 0.15441 Eigenvalues --- 0.15890 0.16011 0.16275 0.16565 0.16995 Eigenvalues --- 0.18310 0.19414 0.20077 0.20416 0.21385 Eigenvalues --- 0.22391 0.22887 0.25616 0.27644 0.28283 Eigenvalues --- 0.30428 0.32671 0.32878 0.33624 0.33770 Eigenvalues --- 0.34528 0.34558 0.34626 0.34676 0.34776 Eigenvalues --- 0.34808 0.34985 0.35218 0.35662 0.36041 Eigenvalues --- 0.36403 0.37031 0.38929 0.45145 0.48964 Eigenvalues --- 0.59714 0.891231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.95369528D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92153 0.19814 -0.11968 Iteration 1 RMS(Cart)= 0.00137739 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56081 0.00006 -0.00001 0.00008 0.00007 2.56088 R2 2.75032 -0.00002 -0.00006 0.00001 -0.00005 2.75027 R3 2.04107 0.00000 0.00000 0.00000 0.00001 2.04108 R4 2.55699 0.00000 -0.00002 -0.00004 -0.00006 2.55693 R5 2.05040 0.00000 -0.00003 0.00002 -0.00001 2.05039 R6 2.74039 0.00002 0.00011 -0.00001 0.00010 2.74049 R7 2.74412 0.00005 -0.00000 0.00010 0.00010 2.74423 R8 2.07394 0.00001 -0.00007 0.00005 -0.00002 2.07393 R9 2.06224 -0.00000 0.00004 -0.00000 0.00004 2.06229 R10 2.05959 -0.00002 -0.00000 -0.00004 -0.00004 2.05954 R11 2.29934 -0.00002 0.00003 -0.00004 -0.00001 2.29933 R12 2.57546 0.00004 -0.00002 0.00010 0.00008 2.57554 R13 2.72283 0.00002 -0.00004 0.00007 0.00003 2.72287 R14 2.86146 -0.00000 0.00000 -0.00000 -0.00000 2.86146 R15 2.06337 -0.00000 0.00001 -0.00001 -0.00000 2.06337 R16 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R17 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R18 2.06310 -0.00000 -0.00000 0.00000 0.00000 2.06310 R19 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R20 2.06504 0.00000 0.00002 0.00001 0.00004 2.06508 R21 2.05813 -0.00000 -0.00001 -0.00002 -0.00003 2.05810 R22 2.07337 -0.00000 -0.00002 -0.00002 -0.00004 2.07333 A1 2.07450 -0.00001 -0.00000 -0.00004 -0.00005 2.07445 A2 2.15270 -0.00000 -0.00005 0.00003 -0.00002 2.15268 A3 2.05597 0.00001 0.00005 0.00002 0.00007 2.05604 A4 2.22815 0.00006 -0.00023 0.00027 0.00004 2.22818 A5 2.04778 -0.00001 0.00008 -0.00006 0.00002 2.04780 A6 2.00726 -0.00005 0.00016 -0.00021 -0.00005 2.00720 A7 2.10269 0.00005 0.00005 -0.00009 -0.00007 2.10262 A8 2.10261 0.00004 0.00032 -0.00005 0.00024 2.10285 A9 2.05091 -0.00015 0.00026 -0.00007 0.00016 2.05107 A10 1.95693 -0.00003 0.00015 -0.00031 -0.00016 1.95677 A11 1.92009 0.00003 -0.00001 0.00018 0.00017 1.92026 A12 1.90743 -0.00001 -0.00013 0.00008 -0.00004 1.90738 A13 1.89108 -0.00000 0.00003 -0.00005 -0.00002 1.89106 A14 1.89401 0.00002 0.00008 0.00002 0.00010 1.89411 A15 1.89307 -0.00001 -0.00013 0.00008 -0.00004 1.89302 A16 2.21104 0.00000 -0.00002 0.00004 0.00002 2.21106 A17 1.93721 -0.00001 0.00003 -0.00007 -0.00004 1.93717 A18 2.13493 0.00001 -0.00002 0.00003 0.00001 2.13494 A19 2.02288 -0.00001 0.00001 -0.00005 -0.00004 2.02284 A20 1.87955 -0.00000 0.00001 -0.00003 -0.00002 1.87953 A21 1.90103 -0.00000 0.00003 -0.00004 -0.00000 1.90103 A22 1.90102 -0.00000 0.00001 -0.00002 -0.00002 1.90101 A23 1.95236 0.00000 -0.00001 0.00002 0.00001 1.95237 A24 1.95265 0.00000 -0.00002 0.00002 0.00001 1.95266 A25 1.87633 0.00000 -0.00002 0.00004 0.00002 1.87635 A26 1.91601 0.00000 0.00000 0.00001 0.00001 1.91603 A27 1.93776 -0.00000 0.00001 -0.00001 -0.00000 1.93775 A28 1.93785 -0.00000 -0.00001 0.00000 -0.00001 1.93784 A29 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A30 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A31 1.89102 0.00000 -0.00000 -0.00000 -0.00000 1.89102 A32 1.92514 0.00002 0.00006 0.00007 0.00014 1.92527 A33 1.91223 0.00001 -0.00000 0.00002 0.00002 1.91225 A34 1.95225 -0.00004 0.00004 -0.00025 -0.00021 1.95204 A35 1.89303 -0.00000 -0.00001 0.00005 0.00004 1.89307 A36 1.89007 0.00001 -0.00000 0.00003 0.00003 1.89010 A37 1.88981 0.00001 -0.00009 0.00008 -0.00001 1.88980 D1 -3.10029 0.00025 0.00055 -0.00111 -0.00056 -3.10085 D2 0.03816 -0.00028 -0.00020 -0.00024 -0.00044 0.03772 D3 0.04621 0.00025 0.00063 -0.00086 -0.00022 0.04598 D4 -3.09853 -0.00027 -0.00011 0.00001 -0.00010 -3.09863 D5 0.00823 0.00001 -0.00022 0.00010 -0.00012 0.00811 D6 -3.12793 -0.00000 -0.00024 0.00000 -0.00024 -3.12817 D7 -3.13800 -0.00000 -0.00030 -0.00013 -0.00043 -3.13843 D8 0.00903 -0.00001 -0.00032 -0.00023 -0.00055 0.00848 D9 0.00000 -0.00095 0.00000 0.00000 -0.00000 -0.00000 D10 -2.88801 -0.00064 -0.00254 0.00102 -0.00152 -2.88953 D11 -3.13851 -0.00043 0.00073 -0.00085 -0.00012 -3.13863 D12 0.25666 -0.00013 -0.00182 0.00017 -0.00164 0.25502 D13 -1.29009 0.00014 0.00151 0.00058 0.00209 -1.28799 D14 0.81564 0.00014 0.00164 0.00044 0.00208 0.81772 D15 2.89232 0.00014 0.00140 0.00070 0.00210 2.89442 D16 1.60524 -0.00013 0.00399 -0.00041 0.00358 1.60882 D17 -2.57222 -0.00013 0.00412 -0.00055 0.00357 -2.56865 D18 -0.49554 -0.00013 0.00388 -0.00029 0.00359 -0.49195 D19 -2.43444 -0.00014 0.00293 0.00029 0.00323 -2.43121 D20 -0.35177 -0.00012 0.00295 0.00042 0.00337 -0.34840 D21 1.74396 -0.00013 0.00287 0.00037 0.00324 1.74719 D22 0.95341 0.00013 0.00050 0.00129 0.00178 0.95519 D23 3.03608 0.00014 0.00052 0.00141 0.00193 3.03801 D24 -1.15138 0.00014 0.00044 0.00136 0.00179 -1.14959 D25 3.13576 0.00001 0.00002 0.00012 0.00014 3.13590 D26 -0.00068 -0.00000 0.00000 0.00003 0.00003 -0.00065 D27 3.13690 0.00000 -0.00001 0.00005 0.00004 3.13695 D28 -1.02568 -0.00000 0.00001 0.00003 0.00004 -1.02564 D29 1.01597 0.00000 0.00000 0.00005 0.00005 1.01602 D30 3.14147 -0.00000 -0.00005 -0.00002 -0.00008 3.14139 D31 -1.05263 0.00000 -0.00004 -0.00003 -0.00007 -1.05270 D32 1.05229 -0.00000 -0.00005 -0.00003 -0.00008 1.05221 D33 1.05317 0.00000 -0.00009 0.00003 -0.00007 1.05310 D34 -3.14093 0.00000 -0.00008 0.00002 -0.00006 -3.14099 D35 -1.03601 0.00000 -0.00009 0.00002 -0.00007 -1.03608 D36 -1.05326 -0.00000 -0.00005 -0.00006 -0.00010 -1.05337 D37 1.03582 -0.00000 -0.00004 -0.00006 -0.00009 1.03573 D38 3.14074 -0.00000 -0.00004 -0.00007 -0.00011 3.14063 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006158 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-1.415940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179650 -0.037984 0.114320 2 6 0 1.034758 -0.212946 0.689700 3 7 0 1.330317 -0.223259 2.010055 4 6 0 0.286725 -0.032359 2.998777 5 1 0 -0.051220 1.010689 3.046687 6 1 0 -0.572787 -0.661416 2.761094 7 1 0 0.663781 -0.319599 3.980165 8 6 0 -0.287587 -0.113232 -1.335098 9 8 0 0.615623 -0.330234 -2.120983 10 8 0 -1.570718 0.102131 -1.740973 11 6 0 -1.796647 0.058459 -3.163358 12 6 0 -3.269994 0.312577 -3.403222 13 1 0 -3.479884 0.287094 -4.475169 14 1 0 -3.883076 -0.448112 -2.915994 15 1 0 -3.566456 1.290645 -3.019294 16 1 0 -1.170381 0.812364 -3.644644 17 1 0 -1.485226 -0.917331 -3.541488 18 1 0 -1.079983 0.160771 0.676897 19 6 0 2.707243 -0.111184 2.457660 20 1 0 2.890388 -0.789428 3.294702 21 1 0 3.378506 -0.379465 1.643063 22 1 0 2.949506 0.908734 2.781441 23 1 0 1.881511 -0.366918 0.028969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355160 0.000000 3 N 2.430666 1.353070 0.000000 4 C 2.921923 2.433927 1.450207 0.000000 5 H 3.116887 2.869149 2.122706 1.097475 0.000000 6 H 2.747478 2.660074 2.092330 1.091314 1.774692 7 H 3.966792 3.313029 2.082039 1.089862 1.775465 8 C 1.455378 2.420402 3.717495 4.372511 4.529802 9 O 2.390491 2.844181 4.193769 5.138954 5.380294 10 O 2.323105 3.577143 4.753114 5.092486 5.104511 11 C 3.656112 4.789214 6.051567 6.505428 6.520576 12 C 4.695340 5.963143 7.124152 7.331768 7.242181 13 H 5.662210 6.878074 8.090526 8.375516 8.298050 14 H 4.802747 6.102575 7.176071 7.248767 7.236352 15 H 4.801588 6.098245 7.180853 7.267361 7.016508 16 H 3.979253 4.969954 6.269101 6.853595 6.787177 17 H 3.980290 4.974879 6.263277 6.833597 7.012680 18 H 1.080091 2.147547 2.781067 2.701170 2.719672 19 C 3.718972 2.435825 1.452183 2.481517 3.035567 20 H 4.483819 3.249882 2.098734 2.727597 3.457599 21 H 3.887690 2.535702 2.086662 3.393751 3.957993 22 H 4.219174 3.049559 2.120900 2.832542 3.014151 23 H 2.088987 1.085018 2.061348 3.387482 3.839254 6 7 8 9 10 6 H 0.000000 7 H 1.769767 0.000000 8 C 4.142539 5.403676 0.000000 9 O 5.035540 6.101347 1.216755 0.000000 10 O 4.674128 6.156481 1.362916 2.260848 0.000000 11 C 6.092223 7.564823 2.376820 2.656440 1.440878 12 C 6.798704 8.389794 3.654203 4.141903 2.386399 13 H 7.855850 9.435608 4.495672 4.764080 3.339903 14 H 6.575169 8.261201 3.941944 4.569927 2.651498 15 H 6.795990 8.335480 3.944410 4.574276 2.651347 16 H 6.600199 7.923586 2.640087 2.610917 2.070910 17 H 6.373427 7.845430 2.636109 2.603091 2.070861 18 H 2.297197 3.766039 2.179701 3.308217 2.467865 19 C 3.339674 2.556793 4.832600 5.038534 5.997914 20 H 3.506380 2.376631 5.656131 5.891949 6.786337 21 H 4.116091 3.582647 4.730810 4.669474 6.014853 22 H 3.856466 2.858370 5.335643 5.569184 6.444786 23 H 3.684401 4.134859 2.574883 2.495217 3.907760 11 12 13 14 15 11 C 0.000000 12 C 1.514220 0.000000 13 H 2.146255 1.092599 0.000000 14 H 2.161247 1.091745 1.770344 0.000000 15 H 2.161311 1.091746 1.770362 1.770366 0.000000 16 H 1.091888 2.171738 2.509877 3.078708 2.522101 17 H 1.091848 2.171909 2.510191 2.522121 3.078858 18 H 3.907894 4.633203 5.685004 4.597493 4.595758 19 C 7.204835 8.381937 9.300714 8.510111 8.445203 20 H 8.024571 9.166619 10.104957 9.196144 9.267367 21 H 7.076416 8.375349 9.214910 8.574397 8.529909 22 H 7.654383 8.791339 9.715034 8.999221 8.732248 23 H 4.888838 6.227331 7.032748 6.473783 6.459084 16 17 18 19 20 16 H 0.000000 17 H 1.761140 0.000000 18 H 4.371323 4.372790 0.000000 19 C 7.288829 7.363181 4.193823 0.000000 20 H 8.198177 8.117626 4.849704 1.092793 0.000000 21 H 7.076205 7.129148 4.593850 1.089099 1.770379 22 H 7.633959 7.936044 4.607097 1.097159 1.775017 23 H 4.919368 4.938222 3.077128 2.577940 3.444033 21 22 23 21 H 0.000000 22 H 1.771835 0.000000 23 H 2.201466 3.216210 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9018446 0.4820378 0.4345096 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9195484224 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.45D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000011 0.000336 -0.000006 Rot= 1.000000 -0.000013 0.000003 -0.000026 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) = -479.925162018 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189395 -0.001029352 -0.000009055 2 6 0.000339618 0.002142156 -0.000024088 3 7 -0.000321728 -0.001991182 0.000015513 4 6 0.000161479 0.000874922 -0.000002407 5 1 0.000000141 0.000007514 -0.000011826 6 1 -0.000003445 0.000003857 0.000005201 7 1 -0.000001566 0.000004544 -0.000011288 8 6 0.000035698 0.000008353 0.000000338 9 8 -0.000011593 0.000000357 0.000010100 10 8 -0.000019175 0.000002927 0.000012450 11 6 0.000000052 -0.000000009 -0.000019651 12 6 0.000001071 -0.000001526 0.000001751 13 1 -0.000000906 0.000000453 -0.000000071 14 1 0.000000077 0.000000242 0.000000028 15 1 0.000000185 0.000000026 0.000000082 16 1 -0.000001205 -0.000000398 0.000002138 17 1 -0.000000731 0.000000264 0.000002419 18 1 -0.000001204 -0.000011695 0.000005160 19 6 0.000013910 -0.000020350 0.000014698 20 1 0.000005354 0.000001849 0.000001759 21 1 -0.000001485 0.000003223 0.000000645 22 1 -0.000013363 0.000002656 -0.000001282 23 1 0.000008214 0.000001168 0.000007386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142156 RMS 0.000393142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946021 RMS 0.000144812 Search for a local minimum. Step number 5 out of a maximum of 107 on scan point 31 out of 31 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 1 2 3 4 5 DE= -1.63D-07 DEPred=-1.42D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.00D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00101 0.00219 0.00241 0.00276 0.00574 Eigenvalues --- 0.00778 0.01968 0.02175 0.02477 0.02839 Eigenvalues --- 0.05324 0.05645 0.05686 0.05783 0.06783 Eigenvalues --- 0.06870 0.07229 0.07419 0.07718 0.10932 Eigenvalues --- 0.12160 0.12989 0.13611 0.13977 0.15308 Eigenvalues --- 0.15892 0.16011 0.16276 0.16567 0.16979 Eigenvalues --- 0.18272 0.19332 0.19833 0.20386 0.21497 Eigenvalues --- 0.22470 0.22916 0.24819 0.27550 0.28298 Eigenvalues --- 0.30440 0.32830 0.33088 0.33588 0.33782 Eigenvalues --- 0.34529 0.34559 0.34628 0.34676 0.34792 Eigenvalues --- 0.34813 0.35039 0.35241 0.35791 0.36149 Eigenvalues --- 0.36569 0.37026 0.38901 0.44977 0.49011 Eigenvalues --- 0.59246 0.890041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.39022900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70083 -0.69155 -0.01471 0.00544 Iteration 1 RMS(Cart)= 0.00094785 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56088 0.00003 0.00005 0.00002 0.00007 2.56095 R2 2.75027 -0.00001 -0.00003 -0.00001 -0.00004 2.75023 R3 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R4 2.55693 -0.00002 -0.00004 -0.00006 -0.00010 2.55683 R5 2.05039 0.00000 -0.00001 0.00001 0.00000 2.05039 R6 2.74049 -0.00001 0.00007 -0.00005 0.00002 2.74051 R7 2.74423 0.00001 0.00007 -0.00004 0.00004 2.74426 R8 2.07393 0.00001 -0.00001 0.00002 0.00001 2.07393 R9 2.06229 -0.00000 0.00003 0.00000 0.00003 2.06231 R10 2.05954 -0.00001 -0.00003 -0.00002 -0.00005 2.05949 R11 2.29933 -0.00002 -0.00001 -0.00001 -0.00002 2.29931 R12 2.57554 0.00002 0.00006 0.00001 0.00007 2.57561 R13 2.72287 0.00001 0.00002 0.00003 0.00005 2.72292 R14 2.86146 -0.00000 -0.00000 -0.00000 -0.00001 2.86146 R15 2.06337 -0.00000 -0.00000 -0.00000 -0.00001 2.06336 R16 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R17 2.06471 0.00000 0.00000 -0.00000 0.00000 2.06471 R18 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R19 2.06310 -0.00000 0.00000 -0.00000 0.00000 2.06310 R20 2.06508 0.00000 0.00003 -0.00000 0.00003 2.06511 R21 2.05810 -0.00000 -0.00002 -0.00000 -0.00002 2.05808 R22 2.07333 -0.00000 -0.00003 0.00000 -0.00003 2.07330 A1 2.07445 0.00000 -0.00003 0.00003 -0.00001 2.07445 A2 2.15268 -0.00000 -0.00001 -0.00005 -0.00006 2.15262 A3 2.05604 0.00000 0.00004 0.00002 0.00007 2.05610 A4 2.22818 0.00002 0.00003 -0.00002 0.00001 2.22819 A5 2.04780 -0.00000 0.00001 0.00002 0.00002 2.04782 A6 2.00720 -0.00002 -0.00004 0.00001 -0.00003 2.00717 A7 2.10262 0.00005 -0.00005 0.00007 0.00002 2.10264 A8 2.10285 0.00005 0.00016 0.00005 0.00021 2.10306 A9 2.05107 -0.00016 0.00011 -0.00012 -0.00001 2.05106 A10 1.95677 -0.00002 -0.00012 -0.00006 -0.00018 1.95659 A11 1.92026 0.00001 0.00012 0.00002 0.00015 1.92041 A12 1.90738 -0.00000 -0.00002 0.00005 0.00002 1.90740 A13 1.89106 -0.00000 -0.00002 -0.00005 -0.00006 1.89100 A14 1.89411 0.00001 0.00006 -0.00001 0.00006 1.89417 A15 1.89302 -0.00000 -0.00002 0.00005 0.00002 1.89305 A16 2.21106 0.00000 0.00002 0.00000 0.00002 2.21108 A17 1.93717 -0.00000 -0.00003 0.00001 -0.00002 1.93715 A18 2.13494 0.00000 0.00001 -0.00001 -0.00000 2.13494 A19 2.02284 -0.00000 -0.00003 -0.00001 -0.00004 2.02281 A20 1.87953 -0.00000 -0.00001 -0.00001 -0.00002 1.87951 A21 1.90103 -0.00000 -0.00000 -0.00001 -0.00001 1.90102 A22 1.90101 -0.00000 -0.00001 -0.00001 -0.00002 1.90099 A23 1.95237 0.00000 0.00001 0.00001 0.00001 1.95239 A24 1.95266 0.00000 0.00001 0.00000 0.00001 1.95266 A25 1.87635 0.00000 0.00002 0.00001 0.00002 1.87638 A26 1.91603 0.00000 0.00001 0.00000 0.00001 1.91604 A27 1.93775 0.00000 -0.00000 0.00000 -0.00000 1.93775 A28 1.93784 -0.00000 -0.00001 0.00000 -0.00001 1.93784 A29 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88991 A30 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A31 1.89102 0.00000 -0.00000 0.00000 -0.00000 1.89102 A32 1.92527 0.00001 0.00010 0.00005 0.00015 1.92542 A33 1.91225 0.00000 0.00001 -0.00000 0.00001 1.91225 A34 1.95204 -0.00002 -0.00015 -0.00007 -0.00022 1.95181 A35 1.89307 -0.00000 0.00003 0.00001 0.00004 1.89311 A36 1.89010 0.00000 0.00002 -0.00000 0.00002 1.89012 A37 1.88980 0.00001 -0.00000 0.00001 0.00001 1.88981 D1 -3.10085 0.00025 -0.00043 -0.00024 -0.00067 -3.10152 D2 0.03772 -0.00027 -0.00031 -0.00001 -0.00031 0.03741 D3 0.04598 0.00025 -0.00019 -0.00051 -0.00069 0.04529 D4 -3.09863 -0.00027 -0.00007 -0.00027 -0.00034 -3.09897 D5 0.00811 0.00000 -0.00007 0.00005 -0.00002 0.00809 D6 -3.12817 -0.00000 -0.00016 0.00009 -0.00006 -3.12823 D7 -3.13843 0.00000 -0.00030 0.00030 0.00000 -3.13843 D8 0.00848 -0.00000 -0.00038 0.00034 -0.00004 0.00844 D9 -0.00000 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 D10 -2.88953 -0.00064 -0.00104 0.00002 -0.00102 -2.89056 D11 -3.13863 -0.00043 -0.00012 -0.00023 -0.00035 -3.13898 D12 0.25502 -0.00013 -0.00116 -0.00021 -0.00138 0.25364 D13 -1.28799 0.00014 0.00137 0.00008 0.00145 -1.28654 D14 0.81772 0.00013 0.00135 0.00000 0.00135 0.81907 D15 2.89442 0.00014 0.00138 0.00010 0.00148 2.89591 D16 1.60882 -0.00013 0.00239 0.00009 0.00248 1.61130 D17 -2.56865 -0.00013 0.00238 0.00000 0.00238 -2.56628 D18 -0.49195 -0.00013 0.00241 0.00010 0.00251 -0.48944 D19 -2.43121 -0.00014 0.00224 -0.00011 0.00214 -2.42908 D20 -0.34840 -0.00013 0.00234 -0.00006 0.00228 -0.34611 D21 1.74719 -0.00013 0.00225 -0.00009 0.00216 1.74935 D22 0.95519 0.00013 0.00125 -0.00011 0.00114 0.95633 D23 3.03801 0.00014 0.00135 -0.00006 0.00129 3.03929 D24 -1.14959 0.00013 0.00126 -0.00010 0.00116 -1.14843 D25 3.13590 0.00000 0.00010 -0.00005 0.00005 3.13595 D26 -0.00065 -0.00000 0.00002 -0.00001 0.00001 -0.00064 D27 3.13695 -0.00000 0.00003 -0.00001 0.00002 3.13696 D28 -1.02564 -0.00000 0.00003 -0.00001 0.00002 -1.02563 D29 1.01602 0.00000 0.00004 -0.00000 0.00003 1.01605 D30 3.14139 0.00000 -0.00005 0.00005 0.00000 3.14139 D31 -1.05270 0.00000 -0.00005 0.00005 0.00001 -1.05269 D32 1.05221 0.00000 -0.00005 0.00005 0.00000 1.05221 D33 1.05310 0.00000 -0.00004 0.00006 0.00002 1.05312 D34 -3.14099 0.00000 -0.00004 0.00006 0.00002 -3.14096 D35 -1.03608 0.00000 -0.00004 0.00006 0.00002 -1.03606 D36 -1.05337 -0.00000 -0.00007 0.00004 -0.00003 -1.05340 D37 1.03573 -0.00000 -0.00006 0.00004 -0.00002 1.03570 D38 3.14063 -0.00000 -0.00007 0.00004 -0.00003 3.14061 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004628 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-4.709153D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179752 -0.038157 0.114313 2 6 0 1.034710 -0.212936 0.689718 3 7 0 1.330317 -0.222843 2.010009 4 6 0 0.286782 -0.031652 2.998748 5 1 0 -0.052064 1.011173 3.045195 6 1 0 -0.572291 -0.661765 2.762203 7 1 0 0.664355 -0.317150 3.980416 8 6 0 -0.287582 -0.113012 -1.335112 9 8 0 0.615715 -0.329493 -2.121022 10 8 0 -1.570811 0.102021 -1.740980 11 6 0 -1.796639 0.058618 -3.163417 12 6 0 -3.270056 0.312317 -3.403281 13 1 0 -3.479903 0.287029 -4.475241 14 1 0 -3.882910 -0.448686 -2.916258 15 1 0 -3.566845 1.290198 -3.019126 16 1 0 -1.170588 0.812844 -3.644472 17 1 0 -1.484887 -0.916988 -3.541741 18 1 0 -1.080144 0.160144 0.676960 19 6 0 2.707303 -0.111910 2.457776 20 1 0 2.890383 -0.791441 3.293805 21 1 0 3.378471 -0.379035 1.642735 22 1 0 2.949674 0.907485 2.783065 23 1 0 1.881511 -0.366762 0.029014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355196 0.000000 3 N 2.430654 1.353015 0.000000 4 C 2.921929 2.433903 1.450216 0.000000 5 H 3.115682 2.868413 2.122589 1.097479 0.000000 6 H 2.748509 2.660657 2.092454 1.091330 1.774667 7 H 3.967003 3.313113 2.082043 1.089836 1.775482 8 C 1.455357 2.420408 3.717458 4.372512 4.528394 9 O 2.390474 2.844187 4.193739 5.138965 5.378951 10 O 2.323102 3.577181 4.753103 5.092499 5.103001 11 C 3.656118 4.789251 6.051562 6.505465 6.519031 12 C 4.695346 5.963181 7.124151 7.331806 7.240629 13 H 5.662221 6.878117 8.090529 8.375559 8.296471 14 H 4.802736 6.102592 7.176130 7.248969 7.235019 15 H 4.801600 6.098298 7.180786 7.267224 7.014808 16 H 3.979248 4.969986 6.268997 6.853428 6.785431 17 H 3.980257 4.974867 6.263317 6.833786 7.011314 18 H 1.080093 2.147547 2.781011 2.701106 2.718408 19 C 3.719186 2.435940 1.452202 2.481535 3.036525 20 H 4.483563 3.249533 2.098867 2.728200 3.459656 21 H 3.887573 2.535557 2.086678 3.393817 3.958301 22 H 4.220164 3.050333 2.120749 2.831871 3.014945 23 H 2.089033 1.085018 2.061278 3.387445 3.838590 6 7 8 9 10 6 H 0.000000 7 H 1.769772 0.000000 8 C 4.143692 5.403952 0.000000 9 O 5.036631 6.101645 1.216743 0.000000 10 O 4.675369 6.156788 1.362954 2.260869 0.000000 11 C 6.093518 7.565186 2.376848 2.656439 1.440906 12 C 6.799998 8.390161 3.654227 4.141898 2.386400 13 H 7.857164 9.435998 4.495704 4.764088 3.339917 14 H 6.576514 8.261903 3.941965 4.569927 2.651483 15 H 6.797153 8.335479 3.944422 4.574253 2.651335 16 H 6.601357 7.923561 2.640085 2.610883 2.070924 17 H 6.374770 7.846139 2.636120 2.603098 2.070870 18 H 2.298193 3.766153 2.179725 3.308230 2.467907 19 C 3.339274 2.556207 4.832736 5.038598 5.998130 20 H 3.505642 2.377306 5.655670 5.891338 6.785984 21 H 4.116026 3.582598 4.730570 4.669170 6.014677 22 H 3.855803 2.855882 5.336724 5.570238 6.445970 23 H 3.684901 4.134914 2.574916 2.495252 3.907833 11 12 13 14 15 11 C 0.000000 12 C 1.514217 0.000000 13 H 2.146260 1.092600 0.000000 14 H 2.161243 1.091745 1.770344 0.000000 15 H 2.161304 1.091746 1.770361 1.770366 0.000000 16 H 1.091884 2.171743 2.509900 3.078708 2.522097 17 H 1.091845 2.171909 2.510213 2.522113 3.078854 18 H 3.907962 4.633275 5.685079 4.597542 4.595841 19 C 7.205025 8.382170 9.300935 8.510263 8.445549 20 H 8.024119 9.166256 10.104540 9.195644 9.267260 21 H 7.076186 8.375151 9.214694 8.574202 8.529754 22 H 7.655632 8.792618 9.716349 9.000316 8.733665 23 H 4.888901 6.227394 7.032817 6.473785 6.459199 16 17 18 19 20 16 H 0.000000 17 H 1.761152 0.000000 18 H 4.371380 4.372810 0.000000 19 C 7.289076 7.363206 4.194052 0.000000 20 H 8.197859 8.116861 4.849585 1.092807 0.000000 21 H 7.075950 7.128846 4.593766 1.089089 1.770407 22 H 7.635361 7.937077 4.607996 1.097143 1.775027 23 H 4.919479 4.938185 3.077152 2.577939 3.443405 21 22 23 21 H 0.000000 22 H 1.771822 0.000000 23 H 2.201167 3.217060 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9020464 0.4820288 0.4344971 Standard basis: 6-311+G(2d,p) (5D, 7F) 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9171102388 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 off. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.45D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385257/Gau-439859.chk" B after Tr= -0.000014 0.000157 -0.000017 Rot= 1.000000 -0.000008 0.000001 -0.000014 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) = -479.925162069 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168122 -0.001033820 0.000016251 2 6 0.000340379 0.002163596 -0.000051134 3 7 -0.000315628 -0.002017151 0.000048182 4 6 0.000149775 0.000891585 -0.000020349 5 1 0.000000811 0.000000451 -0.000002412 6 1 -0.000001491 0.000000061 0.000000280 7 1 -0.000001077 0.000000989 -0.000003534 8 6 0.000001311 0.000000469 0.000009069 9 8 0.000001676 -0.000000616 -0.000002291 10 8 -0.000002754 0.000000599 0.000000139 11 6 -0.000000095 0.000000280 -0.000000596 12 6 -0.000000106 -0.000000573 0.000000464 13 1 -0.000000527 0.000000210 -0.000000165 14 1 0.000000112 0.000000279 -0.000000009 15 1 -0.000000025 -0.000000101 0.000000121 16 1 -0.000000576 -0.000000133 0.000000189 17 1 -0.000000092 0.000000164 0.000000272 18 1 -0.000001570 -0.000005365 0.000000671 19 6 -0.000003760 -0.000003844 0.000002979 20 1 0.000000798 0.000001887 -0.000001568 21 1 -0.000000323 -0.000000181 0.000000833 22 1 0.000000097 0.000002650 0.000000875 23 1 0.000001189 -0.000001438 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163596 RMS 0.000397196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945432 RMS 0.000144497 Search for a local minimum. Step number 6 out of a maximum of 107 on scan point 31 out of 31 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 1 2 3 4 5 6 DE= -5.14D-08 DEPred=-4.71D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.89D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00102 0.00219 0.00241 0.00276 0.00566 Eigenvalues --- 0.00780 0.01934 0.02168 0.02492 0.02660 Eigenvalues --- 0.05326 0.05646 0.05686 0.05783 0.06761 Eigenvalues --- 0.06872 0.07240 0.07422 0.07688 0.10932 Eigenvalues --- 0.12152 0.12985 0.13611 0.13988 0.15221 Eigenvalues --- 0.15891 0.16011 0.16277 0.16475 0.17026 Eigenvalues --- 0.18249 0.18989 0.19881 0.20386 0.21480 Eigenvalues --- 0.22369 0.22904 0.24345 0.27489 0.28295 Eigenvalues --- 0.30433 0.32810 0.32883 0.33617 0.33770 Eigenvalues --- 0.34528 0.34558 0.34628 0.34677 0.34778 Eigenvalues --- 0.34792 0.35008 0.35228 0.35796 0.36135 Eigenvalues --- 0.36506 0.36656 0.38838 0.44655 0.48995 Eigenvalues --- 0.58954 0.890871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.67453738D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.99912 0.00088 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007736 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56095 0.00001 -0.00000 0.00001 0.00001 2.56096 R2 2.75023 -0.00001 0.00000 -0.00002 -0.00002 2.75021 R3 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R4 2.55683 -0.00000 0.00000 -0.00001 -0.00001 2.55682 R5 2.05039 -0.00000 -0.00000 0.00000 0.00000 2.05039 R6 2.74051 -0.00001 -0.00000 -0.00001 -0.00001 2.74050 R7 2.74426 -0.00000 -0.00000 -0.00000 -0.00000 2.74426 R8 2.07393 0.00000 -0.00000 0.00000 0.00000 2.07394 R9 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06232 R10 2.05949 -0.00000 0.00000 -0.00001 -0.00001 2.05948 R11 2.29931 0.00000 0.00000 0.00000 0.00000 2.29931 R12 2.57561 0.00000 -0.00000 0.00001 0.00001 2.57562 R13 2.72292 0.00000 -0.00000 0.00000 0.00000 2.72292 R14 2.86146 -0.00000 0.00000 -0.00000 -0.00000 2.86146 R15 2.06336 -0.00000 0.00000 -0.00000 -0.00000 2.06336 R16 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R17 2.06471 0.00000 -0.00000 0.00000 0.00000 2.06472 R18 2.06310 -0.00000 0.00000 -0.00000 -0.00000 2.06310 R19 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R20 2.06511 -0.00000 -0.00000 -0.00001 -0.00001 2.06510 R21 2.05808 -0.00000 0.00000 -0.00000 -0.00000 2.05808 R22 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 A1 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A2 2.15262 -0.00000 0.00000 -0.00001 -0.00001 2.15262 A3 2.05610 -0.00000 -0.00000 0.00000 0.00000 2.05611 A4 2.22819 0.00000 -0.00000 0.00002 0.00002 2.22821 A5 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A6 2.00717 -0.00000 0.00000 -0.00002 -0.00002 2.00715 A7 2.10264 0.00004 -0.00000 -0.00000 -0.00000 2.10263 A8 2.10306 0.00004 -0.00000 0.00001 0.00001 2.10307 A9 2.05106 -0.00014 0.00000 -0.00004 -0.00004 2.05102 A10 1.95659 -0.00000 0.00000 -0.00003 -0.00003 1.95656 A11 1.92041 0.00000 -0.00000 0.00002 0.00002 1.92043 A12 1.90740 0.00000 -0.00000 0.00001 0.00001 1.90741 A13 1.89100 0.00000 0.00000 -0.00001 -0.00001 1.89099 A14 1.89417 0.00000 -0.00000 0.00001 0.00001 1.89418 A15 1.89305 -0.00000 -0.00000 0.00001 0.00001 1.89305 A16 2.21108 0.00000 -0.00000 0.00001 0.00001 2.21109 A17 1.93715 -0.00000 0.00000 -0.00000 -0.00000 1.93715 A18 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A19 2.02281 -0.00000 0.00000 -0.00000 -0.00000 2.02280 A20 1.87951 0.00000 0.00000 0.00000 0.00000 1.87951 A21 1.90102 -0.00000 0.00000 -0.00000 -0.00000 1.90102 A22 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A23 1.95239 -0.00000 -0.00000 -0.00000 -0.00000 1.95238 A24 1.95266 0.00000 -0.00000 0.00000 0.00000 1.95267 A25 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A26 1.91604 0.00000 -0.00000 0.00000 0.00000 1.91604 A27 1.93775 0.00000 0.00000 0.00000 0.00000 1.93775 A28 1.93784 -0.00000 0.00000 -0.00000 -0.00000 1.93783 A29 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A30 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A31 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A32 1.92542 0.00000 -0.00000 0.00001 0.00001 1.92543 A33 1.91225 0.00000 -0.00000 0.00001 0.00001 1.91226 A34 1.95181 -0.00000 0.00000 -0.00001 -0.00001 1.95180 A35 1.89311 -0.00000 -0.00000 0.00000 0.00000 1.89311 A36 1.89012 -0.00000 -0.00000 -0.00000 -0.00000 1.89012 A37 1.88981 0.00000 -0.00000 0.00000 0.00000 1.88982 D1 -3.10152 0.00027 0.00000 -0.00006 -0.00006 -3.10158 D2 0.03741 -0.00027 0.00000 -0.00001 -0.00001 0.03740 D3 0.04529 0.00026 0.00000 -0.00019 -0.00019 0.04510 D4 -3.09897 -0.00027 0.00000 -0.00013 -0.00013 -3.09910 D5 0.00809 -0.00000 0.00000 -0.00004 -0.00004 0.00806 D6 -3.12823 -0.00000 0.00000 -0.00003 -0.00003 -3.12826 D7 -3.13843 0.00000 -0.00000 0.00008 0.00008 -3.13835 D8 0.00844 0.00000 0.00000 0.00009 0.00009 0.00852 D9 -0.00000 -0.00095 0.00000 0.00000 -0.00000 -0.00000 D10 -2.89056 -0.00065 0.00000 0.00012 0.00013 -2.89043 D11 -3.13898 -0.00042 0.00000 -0.00005 -0.00005 -3.13904 D12 0.25364 -0.00013 0.00000 0.00007 0.00007 0.25372 D13 -1.28654 0.00013 -0.00000 0.00012 0.00011 -1.28643 D14 0.81907 0.00013 -0.00000 0.00009 0.00009 0.81916 D15 2.89591 0.00013 -0.00000 0.00012 0.00012 2.89602 D16 1.61130 -0.00013 -0.00000 0.00000 -0.00000 1.61130 D17 -2.56628 -0.00013 -0.00000 -0.00002 -0.00002 -2.56630 D18 -0.48944 -0.00013 -0.00000 0.00000 0.00000 -0.48944 D19 -2.42908 -0.00013 -0.00000 -0.00009 -0.00009 -2.42917 D20 -0.34611 -0.00013 -0.00000 -0.00008 -0.00009 -0.34620 D21 1.74935 -0.00013 -0.00000 -0.00008 -0.00009 1.74926 D22 0.95633 0.00013 -0.00000 0.00002 0.00002 0.95635 D23 3.03929 0.00013 -0.00000 0.00003 0.00003 3.03933 D24 -1.14843 0.00013 -0.00000 0.00003 0.00003 -1.14840 D25 3.13595 -0.00000 -0.00000 -0.00001 -0.00001 3.13594 D26 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D27 3.13696 0.00000 -0.00000 0.00001 0.00001 3.13697 D28 -1.02563 -0.00000 -0.00000 0.00000 0.00000 -1.02562 D29 1.01605 -0.00000 -0.00000 0.00001 0.00001 1.01606 D30 3.14139 -0.00000 -0.00000 -0.00001 -0.00001 3.14139 D31 -1.05269 0.00000 -0.00000 -0.00001 -0.00001 -1.05270 D32 1.05221 0.00000 -0.00000 -0.00001 -0.00001 1.05220 D33 1.05312 -0.00000 -0.00000 -0.00001 -0.00001 1.05311 D34 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D35 -1.03606 -0.00000 -0.00000 -0.00001 -0.00001 -1.03607 D36 -1.05340 -0.00000 0.00000 -0.00001 -0.00001 -1.05340 D37 1.03570 0.00000 0.00000 -0.00001 -0.00001 1.03570 D38 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.649459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4554 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0801 -DE/DX = 0.0 ! ! R4 R(2,3) 1.353 -DE/DX = 0.0 ! ! R5 R(2,23) 1.085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4502 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4522 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0975 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0898 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2167 -DE/DX = 0.0 ! ! R12 R(8,10) 1.363 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4409 -DE/DX = 0.0 ! ! R14 R(11,12) 1.5142 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0918 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0926 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0917 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0928 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0891 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.857 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.3363 -DE/DX = 0.0 ! ! A3 A(8,1,18) 117.806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.6661 -DE/DX = 0.0 ! ! A5 A(1,2,23) 117.3314 -DE/DX = 0.0 ! ! A6 A(3,2,23) 115.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4722 -DE/DX = 0.0 ! ! A8 A(2,3,19) 120.4964 -DE/DX = 0.0 ! ! A9 A(4,3,19) 117.517 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 112.1042 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.0314 -DE/DX = 0.0 ! ! A12 A(3,4,7) 109.2862 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.3463 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.5277 -DE/DX = 0.0 ! ! A15 A(6,4,7) 108.4636 -DE/DX = 0.0 ! ! A16 A(1,8,9) 126.6858 -DE/DX = 0.0 ! ! A17 A(1,8,10) 110.9906 -DE/DX = 0.0 ! ! A18 A(9,8,10) 122.3229 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.8983 -DE/DX = 0.0 ! ! A20 A(10,11,12) 107.6881 -DE/DX = 0.0 ! ! A21 A(10,11,16) 108.9206 -DE/DX = 0.0 ! ! A22 A(10,11,17) 108.9186 -DE/DX = 0.0 ! ! A23 A(12,11,16) 111.8635 -DE/DX = 0.0 ! ! A24 A(12,11,17) 111.8794 -DE/DX = 0.0 ! ! A25 A(16,11,17) 107.5084 -DE/DX = 0.0 ! ! A26 A(11,12,13) 109.7809 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.025 -DE/DX = 0.0 ! ! A28 A(11,12,15) 111.0298 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2836 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.285 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3476 -DE/DX = 0.0 ! ! A32 A(3,19,20) 110.3186 -DE/DX = 0.0 ! ! A33 A(3,19,21) 109.5641 -DE/DX = 0.0 ! ! A34 A(3,19,22) 111.8306 -DE/DX = 0.0 ! ! A35 A(20,19,21) 108.4673 -DE/DX = 0.0 ! ! A36 A(20,19,22) 108.296 -DE/DX = 0.0 ! ! A37 A(21,19,22) 108.2784 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.7041 -DE/DX = 0.0003 ! ! D2 D(8,1,2,23) 2.1435 -DE/DX = -0.0003 ! ! D3 D(18,1,2,3) 2.5948 -DE/DX = 0.0003 ! ! D4 D(18,1,2,23) -177.5577 -DE/DX = -0.0003 ! ! D5 D(2,1,8,9) 0.4637 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.2344 -DE/DX = 0.0 ! ! D7 D(18,1,8,9) -179.8186 -DE/DX = 0.0 ! ! D8 D(18,1,8,10) 0.4833 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = -0.0009 ! ! D10 D(1,2,3,19) -165.6167 -DE/DX = -0.0006 ! ! D11 D(23,2,3,4) -179.8506 -DE/DX = -0.0004 ! ! D12 D(23,2,3,19) 14.5328 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -73.7134 -DE/DX = 0.0001 ! ! D14 D(2,3,4,6) 46.9293 -DE/DX = 0.0001 ! ! D15 D(2,3,4,7) 165.9232 -DE/DX = 0.0001 ! ! D16 D(19,3,4,5) 92.3206 -DE/DX = -0.0001 ! ! D17 D(19,3,4,6) -147.0368 -DE/DX = -0.0001 ! ! D18 D(19,3,4,7) -28.0428 -DE/DX = -0.0001 ! ! D19 D(2,3,19,20) -139.1758 -DE/DX = -0.0001 ! ! D20 D(2,3,19,21) -19.8308 -DE/DX = -0.0001 ! ! D21 D(2,3,19,22) 100.2304 -DE/DX = -0.0001 ! ! D22 D(4,3,19,20) 54.7938 -DE/DX = 0.0001 ! ! D23 D(4,3,19,21) 174.1387 -DE/DX = 0.0001 ! ! D24 D(4,3,19,22) -65.8 -DE/DX = 0.0001 ! ! D25 D(1,8,10,11) 179.6768 -DE/DX = 0.0 ! ! D26 D(9,8,10,11) -0.0367 -DE/DX = 0.0 ! ! D27 D(8,10,11,12) 179.7348 -DE/DX = 0.0 ! ! D28 D(8,10,11,16) -58.7641 -DE/DX = 0.0 ! ! D29 D(8,10,11,17) 58.2156 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 179.9886 -DE/DX = 0.0 ! ! D31 D(10,11,12,14) -60.3148 -DE/DX = 0.0 ! ! D32 D(10,11,12,15) 60.2872 -DE/DX = 0.0 ! ! D33 D(16,11,12,13) 60.3394 -DE/DX = 0.0 ! ! D34 D(16,11,12,14) -179.964 -DE/DX = 0.0 ! ! D35 D(16,11,12,15) -59.3621 -DE/DX = 0.0 ! ! D36 D(17,11,12,13) -60.3551 -DE/DX = 0.0 ! ! D37 D(17,11,12,14) 59.3415 -DE/DX = 0.0 ! ! D38 D(17,11,12,15) 179.9434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -479.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.924972 -0.924960 -0.923434 -0.920845 -0.917627 R1 1.356376 1.353776 1.352217 1.350428 1.348177 R2 1.453931 1.456597 1.457686 1.458831 1.460440 R3 1.080156 1.080048 1.080239 1.080678 1.081371 R4 1.349961 1.357257 1.362666 1.369145 1.376818 R5 1.084767 1.085018 1.085214 1.085679 1.086493 R6 1.451237 1.452444 1.455698 1.458665 1.461621 R7 1.451816 1.455302 1.458358 1.460374 1.461384 R8 1.088641 1.089672 1.089835 1.090420 1.090989 R9 1.094855 1.090694 1.089722 1.088445 1.087717 R10 1.094855 1.097627 1.097528 1.097699 1.098254 R11 1.217123 1.216356 1.216003 1.215605 1.215034 R12 1.363370 1.362357 1.361791 1.361184 1.360309 R13 1.440529 1.441216 1.441493 1.441830 1.442331 R14 1.514344 1.514149 1.514089 1.514009 1.513892 R15 1.091941 1.091821 1.091819 1.091803 1.091747 R16 1.091941 1.091843 1.091791 1.091749 1.091720 R17 1.092611 1.092584 1.092566 1.092550 1.092525 R18 1.091741 1.091735 1.091722 1.091704 1.091684 R19 1.091741 1.091728 1.091712 1.091694 1.091667 R20 1.088630 1.089097 1.088961 1.088842 1.088839 R21 1.094927 1.091900 1.091459 1.091303 1.091236 R22 1.094927 1.097775 1.098195 1.098699 1.099340 A1 118.835206 118.857447 118.883128 118.977276 119.260783 A2 123.238504 123.451484 123.520896 123.486729 123.147254 A3 117.926290 117.688534 117.591163 117.532034 117.590247 A4 127.271882 127.876929 128.053847 128.047255 127.418460 A5 117.416956 117.159485 116.833773 116.527669 116.577532 A6 115.311162 114.885386 114.836464 114.931835 115.390837 A7 120.278848 119.770792 119.234275 118.940029 118.425556 A8 121.453908 119.138609 117.818474 116.703302 115.702729 A9 118.267244 116.219943 114.668122 113.200511 112.181056 A10 109.453658 109.260456 109.227510 109.304822 109.512113 A11 111.043381 110.194581 110.418696 110.609781 110.591844 A12 111.043381 111.884825 111.664645 111.418385 111.212250 A13 108.537394 108.200566 107.968677 107.909805 108.078830 A14 108.537394 108.765176 108.888544 108.838450 108.713896 A15 108.151926 108.451690 108.586968 108.675636 108.655642 A16 126.716517 126.674056 126.661586 126.636143 126.570229 A17 111.033594 110.947912 110.903689 110.859206 110.819996 A18 122.249890 122.377954 122.434566 122.503443 122.606691 A19 115.893204 115.905452 115.912994 115.916992 115.925932 A20 107.700224 107.689133 107.689293 107.692145 107.689915 A21 108.953739 108.900182 108.879263 108.856588 108.826289 A22 108.953739 108.898780 108.880683 108.858721 108.821631 A23 111.841651 111.887793 111.892278 111.897135 111.921615 A24 111.841651 111.881310 111.901936 111.925549 111.949701 A25 107.491017 107.519222 107.530971 107.541983 107.559373 A26 109.793793 109.772421 109.763707 109.753815 109.741844 A27 111.012630 111.032086 111.032193 111.034547 111.036885 A28 111.012630 111.027391 111.031914 111.034005 111.037495 A29 108.295481 108.283602 108.282658 108.282247 108.280000 A30 108.295481 108.283064 108.282888 108.282395 108.283457 A31 108.342974 108.353403 108.358637 108.365052 108.372439 A32 109.513737 109.584932 109.645100 109.747268 109.850329 A33 111.161925 109.914666 109.623498 109.407436 109.251763 A34 111.161925 112.072758 112.212347 112.303110 112.392518 A35 108.302002 108.386530 108.306145 108.208890 108.086893 A36 108.302002 108.442462 108.608260 108.771312 108.900395 A37 108.308197 108.353159 108.356027 108.307016 108.253476 D1 180.000000 176.209390 175.070625 174.615074 175.163022 D2 0.000000 -0.388453 1.460712 3.143292 4.615063 D3 0.000000 -4.383998 -5.747663 -6.127779 -5.325398 D4 180.000000 179.018159 -179.357576 -177.599561 -175.873357 D5 0.000000 -0.221846 0.117603 0.556673 0.766396 D6 180.000000 179.677776 -179.739283 -179.048796 -178.603812 D7 180.000000 -179.662725 -179.112668 -178.744657 -178.772196 D8 0.000000 0.236896 1.030445 1.649874 1.857597 D9 0.000000 11.999958 23.999915 35.999902 47.999899 D10 180.000000 166.374181 170.729074 177.448383 -174.526916 D11 180.000000 -171.336823 -162.282776 -152.413773 -141.356345 D12 0.000000 -16.962599 -15.553617 -10.965293 -3.883160 D13 180.000000 -171.004233 -172.135414 -168.530900 -164.450406 D14 -60.187947 -52.249637 -53.550222 -49.855048 -45.448450 D15 60.187947 68.492597 67.369912 71.142641 75.373261 D16 0.000000 33.898864 40.135399 48.750753 56.676630 D17 119.812053 152.653460 158.720591 167.426605 175.678586 D18 -119.812053 -86.604305 -80.359275 -71.575706 -63.499703 D19 0.000000 28.471306 33.617286 37.435324 41.350933 D20 119.632903 147.482826 152.390759 156.021395 159.756297 D21 -119.632903 -91.966865 -87.162774 -83.682269 -80.062973 D22 180.000000 -176.266672 -178.172068 -178.961934 -178.586381 D23 -60.367097 -57.255152 -59.398595 -60.375863 -60.181017 D24 60.367097 63.295157 61.047872 59.920473 59.999713 D25 180.000000 -179.954781 179.711665 179.405041 179.133650 D26 0.000000 -0.050110 -0.152313 -0.219570 -0.265912 D27 180.000000 -179.832575 179.926900 179.779755 179.739493 D28 -58.498524 -58.313291 -58.560521 -58.713336 -58.743055 D29 58.498523 58.656789 58.401831 58.237298 58.190863 D30 180.000000 -179.996981 179.982721 179.977801 179.978190 D31 -60.288094 -60.301379 -60.328426 -60.338772 -60.347449 D32 60.288094 60.311058 60.293759 60.294532 60.299142 D33 60.315067 60.363676 60.366362 60.384632 60.409193 D34 -179.973027 -179.940722 -179.944785 -179.931941 -179.916445 D35 -59.396839 -59.328286 -59.322601 -59.298636 -59.269854 D36 -60.315067 -60.363225 -60.393420 -60.409486 -60.441831 D37 59.396839 59.332377 59.295433 59.273941 59.232531 D38 179.973027 179.944814 179.917617 179.907245 179.879122 6 7 8 9 10 Eigenvalues -- -0.914128 -0.910793 -0.908106 -0.906298 -0.905328 R1 1.344982 1.340809 1.336422 1.332783 1.330503 R2 1.463272 1.467196 1.471812 1.475762 1.478305 R3 1.082003 1.082377 1.082497 1.082463 1.082393 R4 1.386365 1.397579 1.408603 1.417484 1.422928 R5 1.087818 1.089664 1.091727 1.093501 1.094634 R6 1.464738 1.467392 1.468959 1.469149 1.467845 R7 1.462250 1.462892 1.463159 1.463762 1.464799 R8 1.091169 1.091269 1.091359 1.091453 1.091474 R9 1.087904 1.088375 1.088892 1.089405 1.089854 R10 1.098978 1.099759 1.100764 1.101765 1.102647 R11 1.214111 1.212938 1.211674 1.210659 1.210027 R12 1.358926 1.357173 1.355213 1.353621 1.352623 R13 1.443076 1.443901 1.444903 1.445683 1.446175 R14 1.513725 1.513555 1.513348 1.513180 1.513086 R15 1.091702 1.091631 1.091550 1.091464 1.091437 R16 1.091645 1.091593 1.091513 1.091482 1.091431 R17 1.092488 1.092449 1.092407 1.092375 1.092355 R18 1.091654 1.091609 1.091561 1.091523 1.091494 R19 1.091631 1.091582 1.091538 1.091503 1.091486 R20 1.089080 1.089493 1.089958 1.090241 1.090284 R21 1.091077 1.090961 1.090950 1.091072 1.091265 R22 1.100056 1.100983 1.102002 1.102821 1.103244 A1 119.671165 120.134078 120.540504 120.828394 120.994310 A2 122.595231 122.002281 121.498850 121.133680 120.924451 A3 117.732652 117.863336 117.960642 118.037864 118.081208 A4 126.286998 125.048484 123.945611 123.202466 122.840171 A5 116.995650 117.642548 118.348037 118.922210 119.281365 A6 116.148801 116.927699 117.534440 117.825681 117.871364 A7 117.328491 115.797636 113.967723 112.217344 111.023394 A8 114.497839 113.176557 111.985734 111.067148 110.576995 A9 111.583585 111.178778 110.954368 110.824765 110.845333 A10 109.543712 109.322875 109.067957 108.910025 108.897940 A11 110.373851 110.153086 109.946868 109.796929 109.718185 A12 111.339522 111.734293 112.204633 112.549614 112.724139 A13 108.239712 108.325665 108.416375 108.474416 108.474585 A14 108.652248 108.600801 108.512948 108.427818 108.372249 A15 108.618782 108.627746 108.609375 108.593635 108.560608 A16 126.458768 126.333690 126.218875 126.135374 126.088509 A17 110.777440 110.715388 110.636599 110.569856 110.522653 A18 122.758790 122.945268 123.140147 123.292475 123.388310 A19 115.936684 115.965217 115.991455 116.013203 116.031384 A20 107.691889 107.703519 107.704980 107.708495 107.707631 A21 108.772785 108.718929 108.650468 108.603884 108.571506 A22 108.774435 108.719661 108.658583 108.605264 108.576554 A23 111.948354 111.984008 112.028777 112.071059 112.095921 A24 111.991764 112.025387 112.067932 112.092050 112.108209 A25 107.583850 107.605639 107.639025 107.663195 107.680479 A26 109.721493 109.699196 109.674071 109.653239 109.641467 A27 111.042052 111.047587 111.051906 111.060695 111.058941 A28 111.043948 111.046771 111.053538 111.054931 111.060345 A29 108.279112 108.279069 108.279673 108.279887 108.281520 A30 108.282813 108.283970 108.283649 108.283590 108.283204 A31 108.382746 108.395800 108.409727 108.420320 108.427324 A32 109.880916 109.870015 109.827618 109.772896 109.726484 A33 109.150314 109.124226 109.136085 109.118131 109.049843 A34 112.509073 112.608164 112.665951 112.700190 112.742453 A35 108.001343 107.996748 108.077764 108.198985 108.328474 A36 108.924132 108.823725 108.667770 108.563627 108.521410 A37 108.261421 108.301406 108.352239 108.379447 108.370440 D1 176.450248 178.079545 179.568606 -179.620973 -179.594029 D2 5.472140 5.407172 4.459634 2.999877 1.396670 D3 -3.912813 -2.125925 -0.454360 0.471453 0.471255 D4 -174.890921 -174.798298 -175.563332 -176.907696 -178.538046 D5 0.855000 0.821334 0.717594 0.510584 0.169058 D6 -178.344329 -178.329218 -178.536302 -178.950206 -179.572611 D7 -178.799427 -178.981572 -179.260236 -179.579049 -179.894418 D8 2.001245 1.867876 1.485868 0.960161 0.363913 D9 59.999875 71.999911 83.999914 95.999893 108.000003 D10 -166.328959 -157.951585 -149.019323 -139.328921 -128.530896 D11 -128.955018 -115.280455 -100.854326 -86.593986 -72.977503 D12 4.716148 14.768050 26.126436 38.077200 50.491598 D13 -164.740721 -167.925221 -171.790224 -175.085687 -177.099537 D14 -45.654643 -49.004316 -53.037011 -56.445203 -58.512198 D15 75.058067 71.832193 67.947860 64.645985 62.598602 D16 60.318032 61.073533 60.695507 60.109326 59.585274 D17 179.404111 -180.005563 179.448720 178.749809 178.172613 D18 -59.883180 -59.169053 -59.566409 -60.159002 -60.716587 D19 46.193819 50.983743 54.914749 57.620162 59.013622 D20 164.452503 169.214863 173.226443 176.036213 177.518937 D21 -75.350836 -70.492121 -66.370941 -63.517003 -62.065340 D22 -177.518612 -176.673644 -176.497277 -176.926185 -177.414443 D23 -59.259927 -58.442524 -58.185584 -58.510134 -58.909128 D24 60.936733 61.850492 62.217033 61.936651 61.506595 D25 178.988306 178.988897 179.146672 179.397864 179.719751 D26 -0.245939 -0.195678 -0.134465 -0.081152 -0.030225 D27 179.500052 179.519055 179.463845 179.825950 179.798894 D28 -58.980249 -58.942713 -58.982943 -58.594911 -58.611356 D29 57.927021 57.930493 57.858712 58.220714 58.191405 D30 179.960238 179.965967 179.959584 179.985793 179.984163 D31 -60.376407 -60.381658 -60.400808 -60.382257 -60.390567 D32 60.291082 60.308013 60.314005 60.352871 60.355916 D33 60.439942 60.483296 60.533667 60.589851 60.613887 D34 -179.896703 -179.864329 -179.826725 -179.778199 -179.760843 D35 -59.229214 -59.174658 -59.111912 -59.043071 -59.014361 D36 -60.491597 -60.525826 -60.581194 -60.604072 -60.632028 D37 59.171758 59.126549 59.058414 59.027879 58.993242 D38 179.839246 179.816221 179.773226 179.763007 179.739725 11 12 13 14 15 Eigenvalues -- -0.905082 -0.905663 -0.923683 -0.924975 -0.925225 R1 1.329860 1.331748 1.350933 1.353167 1.355130 R2 1.479038 1.477203 1.459972 1.457463 1.455385 R3 1.082362 1.082460 1.080164 1.080067 1.080040 R4 1.424163 1.418527 1.365058 1.358556 1.353302 R5 1.095030 1.094423 1.085593 1.085221 1.084953 R6 1.465079 1.460858 1.457915 1.455157 1.452690 R7 1.465897 1.464934 1.453431 1.451673 1.450690 R8 1.091427 1.091316 1.098128 1.097866 1.097224 R9 1.090170 1.090229 1.090021 1.089529 1.089005 R10 1.103339 1.103591 1.091282 1.091743 1.092680 R11 1.209824 1.210294 1.215167 1.216034 1.216703 R12 1.352402 1.353131 1.360893 1.361968 1.363022 R13 1.446266 1.445985 1.442034 1.441434 1.440858 R14 1.513082 1.513120 1.513969 1.514097 1.514233 R15 1.091430 1.091451 1.091722 1.091789 1.091854 R16 1.091429 1.091444 1.091797 1.091838 1.091885 R17 1.092351 1.092365 1.092542 1.092574 1.092598 R18 1.091482 1.091494 1.091700 1.091724 1.091748 R19 1.091484 1.091509 1.091692 1.091721 1.091745 R20 1.090051 1.089604 1.090013 1.090441 1.091406 R21 1.091458 1.091620 1.099092 1.098351 1.097324 R22 1.103177 1.102655 1.090217 1.089998 1.089646 A1 121.043584 120.948047 119.158037 118.977157 118.836729 A2 120.862720 121.008464 123.259477 123.343447 123.383622 A3 118.093695 118.043486 117.579089 117.679374 117.777893 A4 122.755291 123.018371 127.824060 127.796517 127.708115 A5 119.368209 119.007796 117.601765 117.422603 117.273575 A6 117.876170 117.934514 114.554863 114.780141 115.004874 A7 110.693360 111.533472 117.270721 118.841985 120.363730 A8 110.744596 112.636040 118.580389 119.585039 120.357999 A9 111.184894 112.398172 114.737881 116.128372 117.373971 A10 108.989104 109.097692 111.758314 111.918627 111.898510 A11 109.702102 109.696054 109.653611 109.592286 109.564937 A12 112.807566 112.923807 109.858279 109.977262 110.242414 A13 108.396676 108.248316 108.379943 108.360625 108.325618 A14 108.337737 108.283955 108.598811 108.426942 108.299096 A15 108.507497 108.478278 108.519949 108.485261 108.423233 A16 126.081379 126.119455 126.573471 126.640432 126.698951 A17 110.511327 110.535859 110.877111 110.933687 110.978168 A18 123.407274 123.343031 122.546065 122.424526 122.322608 A19 116.039470 116.020178 115.917933 115.910210 115.902155 A20 107.713485 107.706284 107.694260 107.688565 107.687838 A21 108.566242 108.586663 108.843322 108.883312 108.921248 A22 108.571346 108.585708 108.848515 108.887110 108.923510 A23 112.103844 112.103024 111.929670 111.902478 111.874358 A24 112.103444 112.086650 111.909281 111.886731 111.864013 A25 107.681395 107.673394 107.545841 107.526749 107.507783 A26 109.640533 109.647423 109.751242 109.768772 109.781319 A27 111.057678 111.058090 111.041134 111.034479 111.029722 A28 111.061850 111.059775 111.030668 111.027119 111.024767 A29 108.282307 108.282747 108.282401 108.284042 108.284713 A30 108.282421 108.280203 108.279576 108.281348 108.284285 A31 108.428024 108.424458 108.366945 108.356200 108.347156 A32 109.689266 109.696845 109.810004 109.921343 110.134803 A33 108.953008 108.946506 112.296022 112.166863 111.977829 A34 112.790536 112.830837 109.092718 109.197323 109.300826 A35 108.437133 108.448288 108.535895 108.451238 108.356807 A36 108.531529 108.505482 108.479032 108.415898 108.368812 A37 108.342162 108.314595 108.546403 108.606797 108.619997 D1 179.922740 179.762173 177.728630 177.042125 177.299889 D2 -0.290985 -2.567669 -3.967060 -2.626715 -1.291460 D3 -0.088289 -0.257250 -1.583959 -2.901959 -3.193540 D4 179.697986 177.412908 176.720351 177.429201 178.215111 D5 -0.074382 -0.426043 -0.864604 -0.579857 -0.351526 D6 179.875846 179.116264 178.478444 179.002012 179.460379 D7 179.936350 179.592818 178.486900 179.367395 -179.885846 D8 -0.113422 -0.864875 -2.170052 -1.050736 -0.073941 D9 120.000020 132.000005 144.000088 156.000050 168.000042 D10 -116.209863 -100.528879 -0.780608 3.028954 4.115118 D11 -59.789271 -45.693714 -34.347810 -24.323710 -13.381490 D12 64.000846 81.777402 -179.128507 -177.294806 -177.266414 D13 -177.590436 -175.447547 -82.071101 -88.978834 -99.589740 D14 -59.052809 -57.028945 38.130926 31.261319 20.575054 D15 62.034911 64.095367 157.313663 150.436514 139.819470 D16 58.872758 56.952988 64.038619 64.906228 64.763278 D17 177.410386 175.371590 -175.759354 -174.853619 -175.071928 D18 -61.501895 -63.504098 -56.576617 -55.678424 -55.827512 D19 58.862259 55.732148 -50.810371 -49.717002 -49.182500 D20 177.419981 174.303976 70.047218 71.024387 71.460427 D21 -62.235612 -65.364917 -169.573624 -168.532632 -168.131681 D22 -177.630191 -177.255525 163.550374 156.602550 146.463542 D23 -59.072468 -58.683697 -75.592036 -82.656061 -92.893531 D24 61.271938 61.647410 44.787122 37.786920 27.514362 D25 -179.931858 -179.493074 -179.229494 -179.556121 -179.823964 D26 0.019955 0.064357 0.144624 0.046406 -0.002429 D27 -179.988083 -179.822635 -179.663124 -179.710245 -179.772418 D28 -58.388393 -58.216308 -58.123422 -58.183422 -58.257828 D29 58.409737 58.591320 58.818755 58.779726 58.724165 D30 -179.989871 -179.991922 -179.992418 -179.995678 -179.995780 D31 -60.365021 -60.361815 -60.306297 -60.300376 -60.294529 D32 60.382511 60.380072 60.331597 60.317031 60.306639 D33 60.637848 60.615764 60.410017 60.377373 60.347774 D34 -179.737303 -179.754129 -179.903862 -179.927325 -179.950974 D35 -58.989770 -59.012241 -59.265968 -59.309918 -59.349807 D36 -60.611535 -60.610529 -60.400598 -60.373428 -60.342711 D37 59.013315 59.019578 59.285523 59.321874 59.358541 D38 179.760847 179.761466 179.923417 179.939281 179.959709 16 17 18 19 20 Eigenvalues -- -0.924971 -0.925226 -0.924976 -0.923684 -0.921227 R1 1.356394 1.355136 1.353157 1.350934 1.348560 R2 1.454199 1.455382 1.457458 1.459952 1.462724 R3 1.080099 1.080050 1.080075 1.080168 1.080355 R4 1.349824 1.353276 1.358552 1.365022 1.372701 R5 1.084736 1.084949 1.085234 1.085599 1.086055 R6 1.451701 1.452768 1.455106 1.457940 1.460826 R7 1.451270 1.450659 1.451662 1.453461 1.455623 R8 1.094921 1.092680 1.091741 1.091280 1.091058 R9 1.088642 1.089003 1.089530 1.090026 1.090466 R10 1.094929 1.097197 1.097869 1.098123 1.098306 R11 1.217138 1.216753 1.216022 1.215154 1.214223 R12 1.363468 1.362924 1.361992 1.360938 1.359768 R13 1.440624 1.440914 1.441428 1.442024 1.442690 R14 1.514281 1.514216 1.514101 1.513973 1.513827 R15 1.091888 1.091874 1.091845 1.091800 1.091749 R16 1.091892 1.091848 1.091782 1.091721 1.091656 R17 1.092617 1.092600 1.092572 1.092542 1.092508 R18 1.091759 1.091745 1.091719 1.091692 1.091662 R19 1.091758 1.091747 1.091727 1.091699 1.091673 R20 1.094821 1.097335 1.098358 1.099087 1.099685 R21 1.094817 1.091421 1.090431 1.090006 1.089783 R22 1.088623 1.089644 1.090003 1.090212 1.090446 A1 118.822959 118.831068 118.973575 119.159804 119.365510 A2 123.278594 123.382453 123.344137 123.259890 123.161410 A3 117.898446 117.784626 117.682279 117.576727 117.459494 A4 127.298435 127.710913 127.799992 127.827437 127.852166 A5 117.389092 117.269874 117.419438 117.603329 117.719824 A6 115.312473 115.005783 114.779848 114.549812 114.309854 A7 121.448371 120.363457 118.839343 117.275326 115.720220 A8 120.271437 120.356810 119.587489 118.580531 117.568100 A9 118.280191 117.373237 116.123467 114.733831 113.333528 A10 111.163452 110.241995 109.975704 109.857344 109.766963 A11 109.505887 109.560554 109.592568 109.655260 109.753242 A12 111.165437 111.896125 111.917554 111.760227 111.554905 A13 108.300918 108.427002 108.483091 108.518368 108.530712 A14 108.310037 108.302698 108.428886 108.595753 108.774582 A15 108.304070 108.325729 108.363216 108.381851 108.395580 A16 126.708030 126.691460 126.638899 126.576061 126.507095 A17 111.023948 110.985025 110.934883 110.875433 110.807894 A18 122.268022 122.323229 122.424812 122.545206 122.679379 A19 115.895573 115.901583 115.909280 115.917598 115.927360 A20 107.685000 107.687166 107.690024 107.694016 107.698819 A21 108.937776 108.917926 108.884311 108.848959 108.808939 A22 108.939699 108.920191 108.885160 108.843381 108.797483 A23 111.859649 111.867022 111.885632 111.908936 111.935072 A24 111.858613 111.876423 111.903083 111.929878 111.959162 A25 107.499642 107.509680 107.526698 107.545743 107.566903 A26 109.789185 109.780909 109.767792 109.751933 109.733592 A27 111.026616 111.026253 111.026651 111.029079 111.033321 A28 111.023974 111.029106 111.036028 111.041315 111.048488 A29 108.284628 108.283336 108.281779 108.279733 108.277549 A30 108.285348 108.284859 108.283658 108.282886 108.280874 A31 108.342170 108.347466 108.356040 108.367061 108.378148 A32 111.038523 111.975948 112.168301 112.293072 112.442071 A33 111.040530 110.140035 109.924099 109.813283 109.756205 A34 109.434032 109.303652 109.196458 109.092030 108.981235 A35 108.165102 108.353897 108.452047 108.533707 108.616125 A36 108.543627 108.614670 108.604624 108.546787 108.418762 A37 108.546216 108.370819 108.413758 108.481342 108.544338 D1 179.995707 -177.308243 -177.071301 -177.720838 -178.944253 D2 -0.009212 1.283407 2.601460 3.979791 5.257289 D3 0.010368 3.198501 2.893760 1.573517 -0.320296 D4 -179.994551 -178.209848 -177.433480 -176.725855 -176.118754 D5 0.019717 0.386901 0.583485 0.827801 1.128147 D6 -179.975796 -179.420741 -178.990523 -178.520498 -178.021554 D7 -179.994151 179.908618 -179.383554 -178.506519 -177.573678 D8 0.010336 0.100977 1.042437 2.145182 3.276621 D9 179.999961 -168.000003 -156.000045 -144.000067 -132.000087 D10 -0.012457 -4.124278 -3.042124 0.780407 6.368736 D11 0.004792 13.381291 24.319890 34.343111 43.918906 D12 179.992374 177.257016 177.277811 179.123585 -177.712271 D13 -119.655621 -139.786235 -150.474176 -157.326015 -162.279724 D14 -0.028183 -20.540165 -31.302421 -38.144777 -43.078578 D15 119.604418 99.620288 88.940485 82.061984 77.078343 D16 60.356557 55.869753 55.651560 56.563171 57.613529 D17 -180.016005 175.115823 174.823315 175.744409 176.814675 D18 -60.383404 -64.723724 -64.933778 -64.048830 -63.028404 D19 -60.216712 -71.400464 -71.053651 -70.055572 -69.675056 D20 60.170667 49.241114 49.691619 50.799554 51.344289 D21 179.979213 168.197638 168.505760 169.567147 170.088313 D22 119.771258 92.944639 82.614492 75.586367 69.645754 D23 -119.841362 -146.413783 -156.640238 -163.558508 -169.334901 D24 -0.032816 -27.457259 -37.826096 -44.790915 -50.590877 D25 179.982704 179.805132 179.522898 179.239785 178.970277 D26 -0.013042 -0.012339 -0.072148 -0.139363 -0.217736 D27 -179.958011 179.814824 179.659174 179.626596 179.616584 D28 -58.453228 -58.681789 -58.832889 -58.855586 -58.854543 D29 58.537334 58.298760 58.129668 58.086754 58.065322 D30 179.995785 179.988807 179.983096 179.996046 -179.998633 D31 -60.299941 -60.314117 -60.330007 -60.328330 -60.334912 D32 60.292288 60.288029 60.287926 60.308761 60.323924 D33 60.329577 60.341253 60.364007 60.404043 60.439993 D34 -179.966149 -179.961672 -179.949096 -179.920334 -179.896286 D35 -59.373919 -59.359525 -59.331163 -59.283242 -59.237450 D36 -60.336258 -60.355251 -60.386379 -60.406349 -60.437024 D37 59.368017 59.341824 59.300518 59.269275 59.226697 D38 179.960246 179.943971 179.918452 179.906366 179.885533 21 22 23 24 25 Eigenvalues -- -0.917657 -0.913178 -0.908177 -0.903334 -0.899824 R1 1.346046 1.343322 1.340250 1.336759 1.333343 R2 1.465677 1.468769 1.471947 1.475226 1.478351 R3 1.080666 1.081101 1.081665 1.082351 1.083070 R4 1.381762 1.392476 1.405087 1.419293 1.431450 R5 1.086562 1.087041 1.087387 1.087475 1.087398 R6 1.463544 1.465797 1.467282 1.467485 1.465310 R7 1.458128 1.460933 1.463813 1.465967 1.465298 R8 1.090996 1.091055 1.091252 1.091558 1.091908 R9 1.090864 1.091202 1.091434 1.091493 1.091151 R10 1.098553 1.098947 1.099512 1.100296 1.101389 R11 1.213249 1.212253 1.211260 1.210265 1.209408 R12 1.358555 1.357295 1.356005 1.354673 1.353340 R13 1.443439 1.444198 1.444943 1.445748 1.446527 R14 1.513665 1.513509 1.513350 1.513194 1.513036 R15 1.091688 1.091624 1.091566 1.091485 1.091408 R16 1.091589 1.091526 1.091471 1.091424 1.091375 R17 1.092475 1.092439 1.092403 1.092366 1.092336 R18 1.091631 1.091598 1.091568 1.091536 1.091511 R19 1.091642 1.091613 1.091581 1.091548 1.091513 R20 1.100133 1.100468 1.100661 1.100910 1.101587 R21 1.089667 1.089609 1.089587 1.089639 1.090044 R22 1.090722 1.091018 1.091359 1.091708 1.092001 A1 119.579145 119.810707 120.072029 120.376673 120.721751 A2 123.061337 122.957728 122.840774 122.683280 122.432367 A3 117.331772 117.192459 117.046591 116.914323 116.840620 A4 127.850510 127.735695 127.413712 126.784517 125.865367 A5 117.750979 117.738383 117.781919 118.036144 118.536675 A6 114.088936 113.982240 114.102661 114.588258 115.432341 A7 114.214469 112.821418 111.759835 111.311602 112.008771 A8 116.620182 115.722409 114.913104 114.149233 113.464388 A9 112.039543 110.953057 110.204945 110.028095 110.930435 A10 109.662657 109.536719 109.397587 109.234765 109.021187 A11 109.874792 109.990722 110.069999 110.062861 109.902299 A12 111.378712 111.299330 111.391194 111.785870 112.663575 A13 108.515355 108.469642 108.396653 108.307260 108.220122 A14 108.945252 109.091474 109.162173 109.070764 108.657186 A15 108.404631 108.395905 108.363445 108.307078 108.272978 A16 126.435831 126.362098 126.282122 126.187573 126.075634 A17 110.732927 110.653945 110.586561 110.529181 110.504099 A18 122.823455 122.974934 123.122720 123.277206 123.418649 A19 115.935783 115.948226 115.959603 115.976206 115.998254 A20 107.702628 107.706244 107.714552 107.717189 107.719413 A21 108.765398 108.718393 108.673727 108.623070 108.566844 A22 108.747086 108.698378 108.646847 108.596010 108.554998 A23 111.965535 111.996166 112.027895 112.063251 112.099774 A24 111.990232 112.022115 112.051237 112.082237 112.109716 A25 107.590417 107.614704 107.636344 107.662968 107.688213 A26 109.714242 109.694014 109.672923 109.652457 109.634763 A27 111.039198 111.044569 111.051933 111.062209 111.065324 A28 111.054546 111.060764 111.065945 111.066292 111.073342 A29 108.275150 108.273157 108.271262 108.269932 108.267658 A30 108.278712 108.276497 108.273660 108.271333 108.269208 A31 108.390077 108.402902 108.416125 108.429624 108.441486 A32 112.645311 112.926299 113.267334 113.590560 113.663163 A33 109.725979 109.700190 109.679649 109.653699 109.670129 A34 108.863129 108.735496 108.604696 108.526339 108.626562 A35 108.695966 108.753492 108.784488 108.739275 108.520423 A36 108.235970 108.029146 107.844381 107.767623 107.946754 A37 108.587168 108.598998 108.547249 108.432231 108.273967 D1 179.489608 177.917268 176.744073 176.582316 178.152089 D2 6.297171 6.934918 6.963624 5.915721 3.058403 D3 -2.478935 -4.422545 -5.643305 -5.320249 -2.709043 D4 -175.671372 -175.404895 -175.423753 -175.986844 -177.802728 D5 1.471957 1.846094 2.157722 2.376665 1.547972 D6 -177.529774 -177.081002 -176.796659 -176.748356 -177.999824 D7 -176.670947 -175.946751 -175.590222 -175.827524 -177.637457 D8 4.327322 5.126152 5.455397 5.047456 2.814747 D9 -120.000120 -108.000071 -96.000124 -84.000108 -72.000092 D10 13.285457 21.299053 30.542847 41.295038 54.548365 D11 53.401556 63.266690 74.097998 86.942572 103.227454 D12 -173.312867 -167.434186 -159.359031 -147.762282 -130.224089 D13 -166.078806 -169.040339 -171.092098 -172.257340 -172.072947 D14 -46.886064 -49.910244 -52.088681 -53.466988 -53.612980 D15 73.249258 70.239633 68.132751 66.936991 67.220089 D16 58.515751 59.250557 59.842797 60.180712 60.017681 D17 177.708492 178.380651 178.846214 178.971063 178.477648 D18 -62.156185 -61.469472 -60.932354 -60.624957 -60.689283 D19 -69.869131 -70.195088 -70.452343 -70.143093 -69.090562 D20 51.366812 51.285883 51.286420 51.741202 52.573260 D21 170.074554 169.917027 169.765709 170.020639 170.729849 D22 64.386185 60.006574 56.883744 55.827612 58.024172 D23 -174.377872 -178.512455 178.622506 177.711907 179.687994 D24 -55.670130 -59.881311 -62.898204 -64.008656 -62.155417 D25 178.750539 178.622638 178.623937 178.805045 179.360560 D26 -0.293751 -0.347464 -0.369637 -0.350263 -0.201555 D27 179.654097 179.705988 179.709741 179.879054 179.926291 D28 -58.803400 -58.739813 -58.718897 -58.534905 -58.475068 D29 58.092478 58.132159 58.125896 58.285885 58.322564 D30 -179.989103 -179.996187 -180.001919 179.977920 -179.971638 D31 -60.337168 -60.356418 -60.373493 -60.402055 -60.363907 D32 60.344839 60.349672 60.357841 60.353583 60.413659 D33 60.482559 60.512809 60.537861 60.557371 60.653932 D34 -179.865506 -179.847421 -179.833713 -179.822604 -179.738337 D35 -59.183499 -59.141331 -59.102380 -59.066967 -58.960771 D36 -60.468618 -60.514395 -60.560924 -60.623576 -60.605890 D37 59.183317 59.125375 59.067503 58.996448 59.001840 D38 179.865324 179.831465 179.798836 179.752086 179.779406 26 27 28 29 30 Eigenvalues -- -0.914129 -0.917629 -0.920846 -0.923434 -0.924959 R1 1.344992 1.348199 1.350412 1.352202 1.353805 R2 1.463164 1.460376 1.458881 1.457710 1.456535 R3 1.082006 1.081379 1.080679 1.080247 1.080058 R4 1.386392 1.376796 1.369248 1.362666 1.357240 R5 1.087813 1.086489 1.085673 1.085212 1.085029 R6 1.464745 1.461646 1.458668 1.455643 1.452419 R7 1.462294 1.461412 1.460336 1.458340 1.455275 R8 1.098922 1.098246 1.097705 1.097525 1.097649 R9 1.087907 1.087708 1.088414 1.089753 1.090680 R10 1.091201 1.090979 1.090421 1.089836 1.089649 R11 1.214125 1.215045 1.215551 1.216000 1.216362 R12 1.358986 1.360334 1.361212 1.361759 1.362428 R13 1.443004 1.442312 1.441964 1.441511 1.441267 R14 1.513745 1.513900 1.513991 1.514084 1.514140 R15 1.091671 1.091724 1.091755 1.091803 1.091832 R16 1.091692 1.091746 1.091763 1.091803 1.091817 R17 1.092489 1.092525 1.092551 1.092567 1.092585 R18 1.091631 1.091668 1.091690 1.091711 1.091727 R19 1.091650 1.091683 1.091703 1.091721 1.091735 R20 1.091070 1.091220 1.091315 1.091473 1.091886 R21 1.089075 1.088840 1.088852 1.088972 1.089090 R22 1.100076 1.099336 1.098715 1.098199 1.097794 A1 119.680980 119.262448 118.980210 118.882588 118.857720 A2 122.582902 123.138103 123.478369 123.519920 123.447361 A3 117.735111 117.597685 117.537766 117.592732 117.692650 A4 126.302339 127.420601 128.039734 128.049506 127.873923 A5 116.992091 116.577185 116.529925 116.838422 117.165653 A6 116.132929 115.388758 114.936191 114.834651 114.882566 A7 117.337657 118.423180 118.928547 119.233550 119.768597 A8 114.497856 115.699102 116.688029 117.818774 119.142484 A9 111.558361 112.175693 113.184282 114.675213 116.209083 A10 111.334723 111.214238 111.420240 111.666375 111.885687 A11 110.384547 110.590106 110.620724 110.421448 110.194125 A12 109.530070 109.505830 109.297054 109.231728 109.261016 A13 108.634972 108.654922 108.678426 108.582355 108.446972 A14 108.656474 108.722188 108.838217 108.890472 108.766107 A15 108.226894 108.077424 107.901790 107.962332 108.203469 A16 126.460940 126.569220 126.636142 126.659600 126.677144 A17 110.777943 110.822495 110.855632 110.904155 110.946642 A18 122.756087 122.605195 122.507037 122.436075 122.376138 A19 115.941430 115.927159 115.912191 115.914627 115.903017 A20 107.696258 107.692172 107.686797 107.688274 107.685098 A21 108.777113 108.823972 108.849723 108.880095 108.899788 A22 108.781430 108.828701 108.854764 108.878713 108.895859 A23 111.983178 111.947714 111.922526 111.899069 111.882813 A24 111.947239 111.918949 111.909315 111.896716 111.889987 A25 107.578515 107.557289 107.548402 107.531490 107.522687 A26 109.721947 109.741226 109.755763 109.764189 109.774296 A27 111.042396 111.037570 111.032715 111.031252 111.029089 A28 111.042049 111.037245 111.034047 111.032026 111.029209 A29 108.283713 108.283356 108.282865 108.283271 108.283137 A30 108.279531 108.280240 108.281525 108.282557 108.283162 A31 108.382591 108.372485 108.365155 108.358723 108.353062 A32 109.149616 109.248969 109.409529 109.627968 109.914718 A33 109.882410 109.850742 109.752594 109.648509 109.587210 A34 112.514919 112.392815 112.306926 112.214686 112.068596 A35 108.005005 108.088412 108.199990 108.301172 108.386702 A36 108.260023 108.255605 108.306475 108.353003 108.353519 A37 108.915162 108.898919 108.768905 108.605628 108.443879 D1 -176.433764 -175.164043 -174.591329 -175.053131 -176.218721 D2 -5.489407 -4.618478 -3.126885 -1.460596 0.386522 D3 3.939875 5.331165 6.122041 5.760678 4.342682 D4 174.884231 175.876730 177.586485 179.353212 -179.052074 D5 -0.836942 -0.770677 -0.552851 -0.143148 0.209553 D6 178.360165 178.598969 179.055671 179.708843 -179.691481 D7 178.807359 178.761422 178.776109 179.091317 179.680524 D8 -1.995534 -1.868932 -1.615370 -1.056691 -0.220510 D9 -59.999895 -47.999907 -35.999960 -23.999866 -11.999939 D10 166.358733 174.544077 -177.377476 -170.743479 -166.348643 D11 128.987551 141.358572 152.421086 162.299557 171.329324 D12 -4.653822 3.902556 11.043569 15.555944 16.980620 D13 -75.047929 -75.330151 -71.050932 -67.339347 -68.534810 D14 45.689254 45.490804 49.959031 53.577985 52.201707 D15 164.757626 164.486030 168.626843 172.159648 170.959922 D16 59.874826 63.526852 71.599070 80.401793 86.540883 D17 -179.387990 -175.652193 -167.390967 -158.680875 -152.722600 D18 -60.319619 -56.656967 -48.723155 -40.099211 -33.964385 D19 -164.447138 -159.786655 -156.041544 -152.385227 -147.479313 D20 -46.183540 -41.380872 -37.461884 -33.613076 -28.466159 D21 75.354680 80.031643 83.658905 87.167540 91.972634 D22 59.278410 60.165578 60.420908 59.392744 57.281290 D23 177.542009 178.571361 179.000569 178.164895 176.294445 D24 -60.919772 -60.016125 -59.878643 -61.054489 -63.266762 D25 -178.974518 -179.131672 -179.389536 -179.690804 179.962861 D26 0.257647 0.267357 0.237965 0.168516 0.056842 D27 -179.644163 -179.759934 -179.967977 179.962882 179.872967 D28 -58.077330 -58.210990 -58.437612 -58.516462 -58.616403 D29 58.829848 58.723081 58.514664 58.445875 58.355969 D30 -179.971134 -179.980227 -180.008963 -179.997259 179.988837 D31 -60.301545 -60.301657 -60.324665 -60.307926 -60.316822 D32 60.364698 60.345285 60.307563 60.313808 60.294389 D33 60.479697 60.436639 60.394650 60.381971 60.355541 D34 -179.850714 -179.884791 -179.921052 -179.928697 -179.950118 D35 -59.184470 -59.237849 -59.288824 -59.306962 -59.338907 D36 -60.438044 -60.408394 -60.414233 -60.379590 -60.378434 D37 59.231545 59.270176 59.270065 59.309742 59.315907 D38 179.897788 179.917118 179.902293 179.931476 179.927119 31 Eigenvalues -- -0.925162 R1 1.355196 R2 1.455357 R3 1.080093 R4 1.353015 R5 1.085018 R6 1.450216 R7 1.452202 R8 1.097479 R9 1.091330 R10 1.089836 R11 1.216743 R12 1.362954 R13 1.440906 R14 1.514217 R15 1.091884 R16 1.091845 R17 1.092600 R18 1.091745 R19 1.091746 R20 1.092807 R21 1.089089 R22 1.097143 A1 118.857045 A2 123.336296 A3 117.806014 A4 127.666094 A5 117.331428 A6 115.002320 A7 120.472221 A8 120.496374 A9 117.516951 A10 112.104234 A11 110.031447 A12 109.286231 A13 108.346298 A14 108.527723 A15 108.463594 A16 126.685769 A17 110.990621 A18 122.322905 A19 115.898325 A20 107.688061 A21 108.920554 A22 108.918565 A23 111.863455 A24 111.879382 A25 107.508442 A26 109.780946 A27 111.025014 A28 111.029845 A29 108.283585 A30 108.285004 A31 108.347557 A32 110.318609 A33 109.564072 A34 111.830585 A35 108.467319 A36 108.296008 A37 108.278411 D1 -177.704074 D2 2.143463 D3 2.594782 D4 -177.557681 D5 0.463670 D6 -179.234380 D7 -179.818606 D8 0.483344 D9 -0.000037 D10 -165.616680 D11 -179.850590 D12 14.532767 D13 -73.713355 D14 46.929265 D15 165.923195 D16 92.320618 D17 -147.036763 D18 -28.042833 D19 -139.175813 D20 -19.830834 D21 100.230418 D22 54.793751 D23 174.138730 D24 -65.800018 D25 179.676782 D26 -0.036678 D27 179.734779 D28 -58.764073 D29 58.215556 D30 179.988602 D31 -60.314773 D32 60.287152 D33 60.339361 D34 -179.964014 D35 -59.362090 D36 -60.355121 D37 59.341504 D38 179.943429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179752 -0.038157 0.114313 2 6 0 1.034710 -0.212936 0.689718 3 7 0 1.330317 -0.222843 2.010009 4 6 0 0.286782 -0.031652 2.998748 5 1 0 -0.052064 1.011173 3.045195 6 1 0 -0.572291 -0.661765 2.762203 7 1 0 0.664355 -0.317150 3.980416 8 6 0 -0.287582 -0.113012 -1.335112 9 8 0 0.615715 -0.329493 -2.121022 10 8 0 -1.570811 0.102021 -1.740980 11 6 0 -1.796639 0.058618 -3.163417 12 6 0 -3.270056 0.312317 -3.403281 13 1 0 -3.479903 0.287029 -4.475241 14 1 0 -3.882910 -0.448686 -2.916258 15 1 0 -3.566845 1.290198 -3.019126 16 1 0 -1.170588 0.812844 -3.644472 17 1 0 -1.484887 -0.916988 -3.541741 18 1 0 -1.080144 0.160144 0.676960 19 6 0 2.707303 -0.111910 2.457776 20 1 0 2.890383 -0.791441 3.293805 21 1 0 3.378471 -0.379035 1.642735 22 1 0 2.949674 0.907485 2.783065 23 1 0 1.881511 -0.366762 0.029014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355196 0.000000 3 N 2.430654 1.353015 0.000000 4 C 2.921929 2.433903 1.450216 0.000000 5 H 3.115682 2.868413 2.122589 1.097479 0.000000 6 H 2.748509 2.660657 2.092454 1.091330 1.774667 7 H 3.967003 3.313113 2.082043 1.089836 1.775482 8 C 1.455357 2.420408 3.717458 4.372512 4.528394 9 O 2.390474 2.844187 4.193739 5.138965 5.378951 10 O 2.323102 3.577181 4.753103 5.092499 5.103001 11 C 3.656118 4.789251 6.051562 6.505465 6.519031 12 C 4.695346 5.963181 7.124151 7.331806 7.240629 13 H 5.662221 6.878117 8.090529 8.375559 8.296471 14 H 4.802736 6.102592 7.176130 7.248969 7.235019 15 H 4.801600 6.098298 7.180786 7.267224 7.014808 16 H 3.979248 4.969986 6.268997 6.853428 6.785431 17 H 3.980257 4.974867 6.263317 6.833786 7.011314 18 H 1.080093 2.147547 2.781011 2.701106 2.718408 19 C 3.719186 2.435940 1.452202 2.481535 3.036525 20 H 4.483563 3.249533 2.098867 2.728200 3.459656 21 H 3.887573 2.535557 2.086678 3.393817 3.958301 22 H 4.220164 3.050333 2.120749 2.831871 3.014945 23 H 2.089033 1.085018 2.061278 3.387445 3.838590 6 7 8 9 10 6 H 0.000000 7 H 1.769772 0.000000 8 C 4.143692 5.403952 0.000000 9 O 5.036631 6.101645 1.216743 0.000000 10 O 4.675369 6.156788 1.362954 2.260869 0.000000 11 C 6.093518 7.565186 2.376848 2.656439 1.440906 12 C 6.799998 8.390161 3.654227 4.141898 2.386400 13 H 7.857164 9.435998 4.495704 4.764088 3.339917 14 H 6.576514 8.261903 3.941965 4.569927 2.651483 15 H 6.797153 8.335479 3.944422 4.574253 2.651335 16 H 6.601357 7.923561 2.640085 2.610883 2.070924 17 H 6.374770 7.846139 2.636120 2.603098 2.070870 18 H 2.298193 3.766153 2.179725 3.308230 2.467907 19 C 3.339274 2.556207 4.832736 5.038598 5.998130 20 H 3.505642 2.377306 5.655670 5.891338 6.785984 21 H 4.116026 3.582598 4.730570 4.669170 6.014677 22 H 3.855803 2.855882 5.336724 5.570238 6.445970 23 H 3.684901 4.134914 2.574916 2.495252 3.907833 11 12 13 14 15 11 C 0.000000 12 C 1.514217 0.000000 13 H 2.146260 1.092600 0.000000 14 H 2.161243 1.091745 1.770344 0.000000 15 H 2.161304 1.091746 1.770361 1.770366 0.000000 16 H 1.091884 2.171743 2.509900 3.078708 2.522097 17 H 1.091845 2.171909 2.510213 2.522113 3.078854 18 H 3.907962 4.633275 5.685079 4.597542 4.595841 19 C 7.205025 8.382170 9.300935 8.510263 8.445549 20 H 8.024119 9.166256 10.104540 9.195644 9.267260 21 H 7.076186 8.375151 9.214694 8.574202 8.529754 22 H 7.655632 8.792618 9.716349 9.000316 8.733665 23 H 4.888901 6.227394 7.032817 6.473785 6.459199 16 17 18 19 20 16 H 0.000000 17 H 1.761152 0.000000 18 H 4.371380 4.372810 0.000000 19 C 7.289076 7.363206 4.194052 0.000000 20 H 8.197859 8.116861 4.849585 1.092807 0.000000 21 H 7.075950 7.128846 4.593766 1.089089 1.770407 22 H 7.635361 7.937077 4.607996 1.097143 1.775027 23 H 4.919479 4.938185 3.077152 2.577939 3.443405 21 22 23 21 H 0.000000 22 H 1.771822 0.000000 23 H 2.201167 3.217060 0.000000 Symmetry turned off by external request. Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9020464 0.4820288 0.4344971 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.14527 -19.08134 -14.35829 -10.27675 -10.21842 Alpha occ. eigenvalues -- -10.21781 -10.21480 -10.21326 -10.15928 -10.15430 Alpha occ. eigenvalues -- -1.08147 -0.99375 -0.97324 -0.78904 -0.76160 Alpha occ. eigenvalues -- -0.74573 -0.69753 -0.63566 -0.58190 -0.55014 Alpha occ. eigenvalues -- -0.53101 -0.49464 -0.48704 -0.47939 -0.46866 Alpha occ. eigenvalues -- -0.44825 -0.42431 -0.42095 -0.41055 -0.40545 Alpha occ. eigenvalues -- -0.39727 -0.38420 -0.38101 -0.35647 -0.34107 Alpha occ. eigenvalues -- -0.32513 -0.28688 -0.26085 -0.21415 Alpha virt. eigenvalues -- -0.02161 -0.00701 0.01325 0.01720 0.03069 Alpha virt. eigenvalues -- 0.03309 0.03667 0.04241 0.04657 0.05002 Alpha virt. eigenvalues -- 0.05796 0.05983 0.07634 0.07890 0.08466 Alpha virt. eigenvalues -- 0.08657 0.08812 0.09971 0.10165 0.10942 Alpha virt. eigenvalues -- 0.11628 0.12133 0.12822 0.13631 0.14029 Alpha virt. eigenvalues -- 0.15585 0.15815 0.16687 0.17006 0.17917 Alpha virt. eigenvalues -- 0.18319 0.18782 0.19741 0.20582 0.20692 Alpha virt. eigenvalues -- 0.21104 0.21416 0.21764 0.21849 0.23081 Alpha virt. eigenvalues -- 0.23719 0.24027 0.24461 0.24507 0.25518 Alpha virt. eigenvalues -- 0.26189 0.26792 0.28039 0.28550 0.28971 Alpha virt. eigenvalues -- 0.30002 0.30466 0.31177 0.31354 0.31855 Alpha virt. eigenvalues -- 0.33065 0.34949 0.35968 0.37170 0.38695 Alpha virt. eigenvalues -- 0.39310 0.40530 0.41183 0.41943 0.42627 Alpha virt. eigenvalues -- 0.45386 0.45551 0.46982 0.48009 0.49174 Alpha virt. eigenvalues -- 0.50086 0.50632 0.52503 0.53280 0.54958 Alpha virt. eigenvalues -- 0.56184 0.56391 0.57121 0.57695 0.57953 Alpha virt. eigenvalues -- 0.58759 0.59925 0.60613 0.61696 0.62477 Alpha virt. eigenvalues -- 0.63080 0.64402 0.64707 0.65280 0.65893 Alpha virt. eigenvalues -- 0.67494 0.67896 0.69626 0.70408 0.70723 Alpha virt. eigenvalues -- 0.71842 0.73426 0.73878 0.74956 0.75347 Alpha virt. eigenvalues -- 0.77666 0.78167 0.79166 0.82041 0.83977 Alpha virt. eigenvalues -- 0.84967 0.86157 0.87437 0.88384 0.91394 Alpha virt. eigenvalues -- 0.91909 0.93543 0.93930 0.94738 0.96020 Alpha virt. eigenvalues -- 0.98051 1.00280 1.01407 1.03839 1.06029 Alpha virt. eigenvalues -- 1.07555 1.09313 1.10748 1.11046 1.12276 Alpha virt. eigenvalues -- 1.13371 1.14798 1.16252 1.17018 1.17678 Alpha virt. eigenvalues -- 1.19758 1.20548 1.21160 1.21905 1.24115 Alpha virt. eigenvalues -- 1.24559 1.26761 1.27836 1.29418 1.32207 Alpha virt. eigenvalues -- 1.32862 1.33454 1.39039 1.41629 1.43091 Alpha virt. eigenvalues -- 1.45253 1.46134 1.46898 1.47810 1.49476 Alpha virt. eigenvalues -- 1.52939 1.56383 1.56998 1.57124 1.60746 Alpha virt. eigenvalues -- 1.61344 1.66176 1.70874 1.72713 1.73605 Alpha virt. eigenvalues -- 1.75147 1.76178 1.77888 1.77914 1.80394 Alpha virt. eigenvalues -- 1.80915 1.83602 1.85730 1.86341 1.87050 Alpha virt. eigenvalues -- 1.90669 1.92107 1.93322 1.96511 2.03109 Alpha virt. eigenvalues -- 2.04520 2.06183 2.14095 2.14707 2.16295 Alpha virt. eigenvalues -- 2.17358 2.19212 2.20459 2.21763 2.22815 Alpha virt. eigenvalues -- 2.23441 2.25696 2.28839 2.31171 2.32437 Alpha virt. eigenvalues -- 2.32588 2.32977 2.35700 2.38561 2.39083 Alpha virt. eigenvalues -- 2.39814 2.41268 2.45571 2.47976 2.50248 Alpha virt. eigenvalues -- 2.50766 2.52540 2.58111 2.65291 2.67087 Alpha virt. eigenvalues -- 2.67484 2.68858 2.69149 2.70093 2.72461 Alpha virt. eigenvalues -- 2.75111 2.76626 2.77822 2.79780 2.81871 Alpha virt. eigenvalues -- 2.83897 2.87066 2.87989 2.90501 2.92714 Alpha virt. eigenvalues -- 2.97409 3.00370 3.11098 3.12181 3.16644 Alpha virt. eigenvalues -- 3.18021 3.18914 3.20497 3.21368 3.22953 Alpha virt. eigenvalues -- 3.25193 3.28710 3.30383 3.32212 3.32985 Alpha virt. eigenvalues -- 3.35901 3.36958 3.39138 3.40260 3.40703 Alpha virt. eigenvalues -- 3.41795 3.43868 3.45038 3.48188 3.49797 Alpha virt. eigenvalues -- 3.51563 3.53869 3.55600 3.56621 3.59610 Alpha virt. eigenvalues -- 3.61987 3.62721 3.64346 3.67364 3.69136 Alpha virt. eigenvalues -- 3.73118 3.74394 3.75538 3.78655 3.82611 Alpha virt. eigenvalues -- 3.90653 3.95959 3.96822 4.02343 4.07331 Alpha virt. eigenvalues -- 4.11600 4.16728 4.20820 4.21586 4.23810 Alpha virt. eigenvalues -- 4.23857 4.24277 4.25643 4.47537 4.51414 Alpha virt. eigenvalues -- 4.80759 5.01507 5.02676 5.09463 5.09847 Alpha virt. eigenvalues -- 5.16351 5.19527 5.32628 5.39468 5.47690 Alpha virt. eigenvalues -- 5.56729 5.75284 5.85554 6.13136 6.80174 Alpha virt. eigenvalues -- 6.93116 6.97039 7.02756 7.07985 7.14342 Alpha virt. eigenvalues -- 7.25865 7.30031 7.48271 7.53782 23.87783 Alpha virt. eigenvalues -- 23.93879 24.01140 24.03260 24.07240 24.09044 Alpha virt. eigenvalues -- 24.21412 35.57853 50.03361 50.06426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.661909 0.144307 -0.139132 0.121386 0.027169 0.015842 2 C 0.144307 5.517254 0.329914 -0.111569 -0.020745 -0.012279 3 N -0.139132 0.329914 6.467996 0.336834 -0.041216 -0.049298 4 C 0.121386 -0.111569 0.336834 4.937179 0.422856 0.413278 5 H 0.027169 -0.020745 -0.041216 0.422856 0.569445 -0.044885 6 H 0.015842 -0.012279 -0.049298 0.413278 -0.044885 0.559399 7 H -0.005783 0.008096 -0.041500 0.391428 -0.035084 -0.018851 8 C -1.646191 -0.049559 -0.026183 -0.124052 -0.004677 0.000951 9 O 0.013466 -0.021669 0.004414 -0.002406 -0.000019 -0.000040 10 O -0.110964 0.038682 -0.000504 -0.000974 -0.000060 -0.000161 11 C -0.364903 -0.046538 0.000448 -0.006062 -0.000067 0.000152 12 C -0.015290 0.012746 -0.000214 0.000641 0.000031 0.000020 13 H 0.002789 -0.000010 0.000000 0.000005 -0.000000 -0.000000 14 H 0.001844 -0.000752 -0.000002 0.000005 0.000000 -0.000000 15 H -0.001267 -0.000772 -0.000000 -0.000011 -0.000000 0.000000 16 H 0.020633 -0.005117 -0.000029 0.000071 0.000001 -0.000001 17 H 0.013055 -0.003212 -0.000021 0.000014 -0.000000 0.000002 18 H 0.373622 -0.092847 -0.008422 -0.008293 -0.000516 -0.000957 19 C -0.059589 -0.118418 0.340074 -0.062825 -0.007375 0.002895 20 H -0.007792 0.000038 -0.055440 -0.006016 -0.002327 0.001605 21 H 0.005947 0.015447 -0.055645 0.000611 -0.000680 -0.000266 22 H 0.019957 -0.028941 -0.033791 0.008310 0.007069 -0.001366 23 H 0.009843 0.381327 -0.079478 0.003552 -0.000418 0.000131 7 8 9 10 11 12 1 C -0.005783 -1.646191 0.013466 -0.110964 -0.364903 -0.015290 2 C 0.008096 -0.049559 -0.021669 0.038682 -0.046538 0.012746 3 N -0.041500 -0.026183 0.004414 -0.000504 0.000448 -0.000214 4 C 0.391428 -0.124052 -0.002406 -0.000974 -0.006062 0.000641 5 H -0.035084 -0.004677 -0.000019 -0.000060 -0.000067 0.000031 6 H -0.018851 0.000951 -0.000040 -0.000161 0.000152 0.000020 7 H 0.563576 0.003879 0.000007 0.000023 0.000016 -0.000004 8 C 0.003879 6.790864 0.389161 0.165546 0.064752 0.077093 9 O 0.000007 0.389161 8.268867 -0.074956 -0.083836 0.006318 10 O 0.000023 0.165546 -0.074956 8.420823 0.126308 -0.053353 11 C 0.000016 0.064752 -0.083836 0.126308 5.275114 0.080142 12 C -0.000004 0.077093 0.006318 -0.053353 0.080142 5.222037 13 H -0.000000 0.004936 0.000489 0.011470 -0.057442 0.416032 14 H 0.000000 -0.005623 -0.000184 -0.001343 -0.029132 0.412815 15 H 0.000000 -0.004906 -0.000194 -0.001385 -0.030497 0.416841 16 H -0.000000 -0.019515 -0.000374 -0.038750 0.434478 -0.040623 17 H 0.000000 -0.017813 -0.000331 -0.039099 0.438231 -0.039864 18 H 0.000194 0.050914 0.002989 0.009979 0.009476 -0.001589 19 C 0.010665 0.030191 0.002436 0.000919 0.000616 -0.000088 20 H 0.006168 -0.000704 -0.000009 -0.000001 -0.000010 0.000000 21 H 0.000738 0.001150 -0.000203 0.000004 -0.000007 -0.000003 22 H -0.003403 -0.003917 -0.000006 -0.000010 -0.000010 0.000000 23 H -0.000129 0.019962 0.009491 0.000656 0.002533 -0.000181 13 14 15 16 17 18 1 C 0.002789 0.001844 -0.001267 0.020633 0.013055 0.373622 2 C -0.000010 -0.000752 -0.000772 -0.005117 -0.003212 -0.092847 3 N 0.000000 -0.000002 -0.000000 -0.000029 -0.000021 -0.008422 4 C 0.000005 0.000005 -0.000011 0.000071 0.000014 -0.008293 5 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000516 6 H -0.000000 -0.000000 0.000000 -0.000001 0.000002 -0.000957 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000194 8 C 0.004936 -0.005623 -0.004906 -0.019515 -0.017813 0.050914 9 O 0.000489 -0.000184 -0.000194 -0.000374 -0.000331 0.002989 10 O 0.011470 -0.001343 -0.001385 -0.038750 -0.039099 0.009979 11 C -0.057442 -0.029132 -0.030497 0.434478 0.438231 0.009476 12 C 0.416032 0.412815 0.416841 -0.040623 -0.039864 -0.001589 13 H 0.562610 -0.028203 -0.028190 -0.003437 -0.003394 -0.000001 14 H -0.028203 0.564594 -0.033061 0.007142 -0.007817 0.000001 15 H -0.028190 -0.033061 0.564331 -0.007851 0.007151 -0.000001 16 H -0.003437 0.007142 -0.007851 0.575747 -0.044837 0.000038 17 H -0.003394 -0.007817 0.007151 -0.044837 0.574934 0.000034 18 H -0.000001 0.000001 -0.000001 0.000038 0.000034 0.583111 19 C -0.000001 -0.000001 -0.000001 -0.000059 -0.000007 -0.000135 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000022 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000068 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000030 23 H -0.000000 0.000000 0.000000 0.000002 0.000017 0.007082 19 20 21 22 23 1 C -0.059589 -0.007792 0.005947 0.019957 0.009843 2 C -0.118418 0.000038 0.015447 -0.028941 0.381327 3 N 0.340074 -0.055440 -0.055645 -0.033791 -0.079478 4 C -0.062825 -0.006016 0.000611 0.008310 0.003552 5 H -0.007375 -0.002327 -0.000680 0.007069 -0.000418 6 H 0.002895 0.001605 -0.000266 -0.001366 0.000131 7 H 0.010665 0.006168 0.000738 -0.003403 -0.000129 8 C 0.030191 -0.000704 0.001150 -0.003917 0.019962 9 O 0.002436 -0.000009 -0.000203 -0.000006 0.009491 10 O 0.000919 -0.000001 0.000004 -0.000010 0.000656 11 C 0.000616 -0.000010 -0.000007 -0.000010 0.002533 12 C -0.000088 0.000000 -0.000003 0.000000 -0.000181 13 H -0.000001 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000001 0.000000 0.000000 -0.000000 0.000000 16 H -0.000059 -0.000000 -0.000000 0.000000 0.000002 17 H -0.000007 0.000000 0.000000 -0.000000 0.000017 18 H -0.000135 0.000022 0.000068 0.000030 0.007082 19 C 4.946111 0.432509 0.401732 0.406414 -0.015918 20 H 0.432509 0.580068 -0.019181 -0.052852 0.000463 21 H 0.401732 -0.019181 0.550116 -0.031803 0.007910 22 H 0.406414 -0.052852 -0.031803 0.586829 -0.000071 23 H -0.015918 0.000463 0.007910 -0.000071 0.537195 Mulliken charges: 1 1 C -0.080857 2 C 0.064616 3 N 0.051197 4 C -0.313962 5 H 0.131502 6 H 0.133831 7 H 0.119966 8 C 0.303742 9 O -0.513410 10 O -0.452847 11 C 0.186239 12 C -0.493508 13 H 0.122346 14 H 0.119717 15 H 0.119813 16 H 0.122481 17 H 0.122957 18 H 0.075205 19 C -0.310144 20 H 0.123459 21 H 0.124066 22 H 0.127561 23 H 0.116032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005652 2 C 0.180648 3 N 0.051197 4 C 0.071337 8 C 0.303742 9 O -0.513410 10 O -0.452847 11 C 0.431677 12 C -0.131632 19 C 0.064941 Electronic spatial extent (au): = 2616.7778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3443 Y= 0.3834 Z= 3.8778 Tot= 3.9119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7232 YY= -63.2154 ZZ= -53.4815 XY= 0.2646 XZ= 9.9187 YZ= -1.3254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0835 YY= -5.4087 ZZ= 4.3252 XY= 0.2646 XZ= 9.9187 YZ= -1.3254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.2122 YYY= 9.3857 ZZZ= 71.2391 XYY= 7.3415 XXY= 0.6215 XXZ= 26.3338 XZZ= -3.9551 YZZ= 4.9641 YYZ= 17.5915 XYZ= -2.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1217.3640 YYYY= -108.8783 ZZZZ= -2016.1721 XXXY= 44.2551 XXXZ= -577.0862 YYYX= 48.4702 YYYZ= 34.8334 ZZZX= -506.2508 ZZZY= 12.9479 XXYY= -226.2657 XXZZ= -524.9363 YYZZ= -375.9173 XXYZ= 8.4129 YYXZ= -202.4635 ZZXY= 15.7117 N-N= 5.249171102388D+02 E-N=-2.169916223054D+03 KE= 4.779593147435D+02 B after Tr= -0.325492 -0.085244 0.206710 Rot= 0.076655 0.537238 -0.012507 0.839847 Ang= 171.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 C,10,B10,8,A9,1,D8,0 C,11,B11,10,A10,8,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,8,D13,0 H,11,B16,10,A15,8,D14,0 H,1,B17,2,A16,3,D15,0 C,3,B18,4,A17,5,D16,0 H,19,B19,3,A18,2,D17,0 H,19,B20,3,A19,2,D18,0 H,19,B21,3,A20,2,D19,0 H,2,B22,1,A21,8,D20,0 Variables: B1=1.35519563 B2=1.35301513 B3=1.45021563 B4=1.09747853 B5=1.09132979 B6=1.0898356 B7=1.45535653 B8=1.21674308 B9=1.36295361 B10=1.44090579 B11=1.51421732 B12=1.09259999 B13=1.09174476 B14=1.09174598 B15=1.09188396 B16=1.09184513 B17=1.08009336 B18=1.45220248 B19=1.09280651 B20=1.08908888 B21=1.09714283 B22=1.08501835 A1=127.66609441 A2=120.47222144 A3=112.10423376 A4=110.03144683 A5=109.28623073 A6=118.85704464 A7=126.68576875 A8=110.99062142 A9=115.89832493 A10=107.68806106 A11=109.78094636 A12=111.02501403 A13=111.02984505 A14=108.92055372 A15=108.91856453 A16=123.3362964 A17=117.51695072 A18=110.31860882 A19=109.56407174 A20=111.83058521 A21=117.33142791 D1=0. D2=-73.71335488 D3=46.92926457 D4=165.92319474 D5=-177.7040743 D6=0.46367045 D7=-179.23438028 D8=179.67678171 D9=179.73477866 D10=179.98860222 D11=-60.31477294 D12=60.2871518 D13=-58.76407287 D14=58.21555554 D15=2.59478194 D16=92.32061777 D17=-139.17581302 D18=-19.83083398 D19=100.23041774 D20=2.14346263 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\24-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C7H13O 2N ethyl (E)-3-(dimethylamino)acrylate Cs\\0,1\C,-0.1797517779,-0.0381 572516,0.1143125362\C,1.034709638,-0.2129355601,0.68971778\N,1.3303167 051,-0.2228432495,2.0100087463\C,0.2867817579,-0.0316523268,2.99874846 59\H,-0.0520641053,1.0111733035,3.0451953513\H,-0.5722907415,-0.661764 716,2.7622034811\H,0.6643549981,-0.3171497177,3.9804160892\C,-0.287582 2715,-0.1130118714,-1.3351121781\O,0.6157145685,-0.3294931558,-2.12102 20928\O,-1.5708105208,0.1020211621,-1.74097988\C,-1.7966393089,0.05861 81243,-3.1634168874\C,-3.2700558915,0.3123168051,-3.4032806866\H,-3.47 99034485,0.2870285674,-4.4752411521\H,-3.8829104869,-0.4486858143,-2.9 162582142\H,-3.5668451272,1.2901975414,-3.0191261581\H,-1.1705880297,0 .81284409,-3.6444715296\H,-1.4848866004,-0.9169877197,-3.5417411947\H, -1.0801441455,0.1601437555,0.6769598212\C,2.7073026725,-0.1119095456,2 .4577758845\H,2.8903826422,-0.7914409017,3.2938051476\H,3.3784713876,- 0.3790345116,1.6427351545\H,2.9496735235,0.9074853533,2.7830646897\H,1 .881510883,-0.3667623607,0.0290137738\\Version=ES64L-G16RevC.01\HF=-47 9.9249718,-479.9249596,-479.9234345,-479.9208446,-479.9176272,-479.914 1284,-479.9107929,-479.9081058,-479.9062977,-479.9053277,-479.9050821, -479.9056635,-479.9236834,-479.9249746,-479.9252251,-479.9249706,-479. 9252258,-479.9249755,-479.9236837,-479.9212272,-479.9176569,-479.91317 79,-479.9081773,-479.9033345,-479.899824,-479.9141291,-479.9176288,-47 9.9208456,-479.9234339,-479.9249592,-479.9251621\RMSD=8.758e-09,1.437e -09,7.094e-09,3.053e-09,5.725e-09,6.447e-09,7.587e-09,4.568e-09,4.653e -09,7.481e-09,3.763e-09,7.010e-09,6.078e-09,2.605e-09,1.844e-09,8.538e -09,2.665e-09,2.081e-09,7.941e-09,5.623e-09,3.366e-09,5.484e-09,6.189e -09,6.168e-09,6.203e-09,3.856e-09,7.702e-09,4.729e-09,2.219e-09,7.082e -09,5.537e-09\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 1 days 1 hours 24 minutes 19.1 seconds. Elapsed time: 0 days 1 hours 36 minutes 36.3 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun May 24 12:23:45 2026.