Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385325/Gau-510287.inp" -scrdir="/scratch/webmo-1704971/385325/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 510288. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------------------ #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 enol (THF,298) -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 1.30303 0.6221 0.00419 C 2.37956 -0.21353 -0.02996 C 3.61935 0.52993 -0.01957 C 4.80616 -0.1415 -0.03668 N 6.03998 0.38488 -0.06705 C 7.2183 -0.45493 0.09764 H 6.93539 -1.50227 0.01132 H 7.95627 -0.22616 -0.6742 H 7.68082 -0.29768 1.07729 C 6.23475 1.82617 -0.04211 H 5.60632 2.30659 -0.79409 H 5.98905 2.24769 0.93862 H 7.27569 2.04982 -0.26734 H 4.77247 -1.22547 -0.03493 O 2.22002 -1.70452 -0.06885 H 1.26004 -2.12987 -0.07285 C -1.03728 1.10177 0.04331 H -2.03746 0.66297 0.04147 H -0.93096 1.70596 0.94643 H -0.95036 1.75744 -0.82532 H -0.09797 -0.61001 -0.8998 H -0.07903 -0.66171 0.86437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4439 estimate D2E/DX2 ! ! R2 R(1,18) 1.5138 estimate D2E/DX2 ! ! R3 R(1,22) 1.0915 estimate D2E/DX2 ! ! R4 R(1,23) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.3632 estimate D2E/DX2 ! ! R6 R(3,4) 1.4457 estimate D2E/DX2 ! ! R7 R(3,16) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.3637 estimate D2E/DX2 ! ! R9 R(5,6) 1.3417 estimate D2E/DX2 ! ! R10 R(5,15) 1.0845 estimate D2E/DX2 ! ! R11 R(6,7) 1.4563 estimate D2E/DX2 ! ! R12 R(6,11) 1.4546 estimate D2E/DX2 ! ! R13 R(7,8) 1.0883 estimate D2E/DX2 ! ! R14 R(7,9) 1.0921 estimate D2E/DX2 ! ! R15 R(7,10) 1.0947 estimate D2E/DX2 ! ! R16 R(11,12) 1.0914 estimate D2E/DX2 ! ! R17 R(11,13) 1.0954 estimate D2E/DX2 ! ! R18 R(11,14) 1.0882 estimate D2E/DX2 ! ! R19 R(16,17) 1.05 estimate D2E/DX2 ! ! R20 R(18,19) 1.0922 estimate D2E/DX2 ! ! R21 R(18,20) 1.0918 estimate D2E/DX2 ! ! R22 R(18,21) 1.0918 estimate D2E/DX2 ! ! A1 A(2,1,18) 107.7393 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.916 estimate D2E/DX2 ! ! A3 A(2,1,23) 108.92 estimate D2E/DX2 ! ! A4 A(18,1,22) 111.6433 estimate D2E/DX2 ! ! A5 A(18,1,23) 111.6524 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.9113 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6456 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.2121 estimate D2E/DX2 ! ! A9 A(2,3,16) 121.7328 estimate D2E/DX2 ! ! A10 A(4,3,16) 127.0549 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.5422 estimate D2E/DX2 ! ! A12 A(4,5,6) 127.4028 estimate D2E/DX2 ! ! A13 A(4,5,15) 117.7144 estimate D2E/DX2 ! ! A14 A(6,5,15) 114.8803 estimate D2E/DX2 ! ! A15 A(5,6,7) 121.0133 estimate D2E/DX2 ! ! A16 A(5,6,11) 120.761 estimate D2E/DX2 ! ! A17 A(7,6,11) 117.4586 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.6129 estimate D2E/DX2 ! ! A19 A(6,7,9) 110.2444 estimate D2E/DX2 ! ! A20 A(6,7,10) 111.114 estimate D2E/DX2 ! ! A21 A(8,7,9) 108.7356 estimate D2E/DX2 ! ! A22 A(8,7,10) 108.6054 estimate D2E/DX2 ! ! A23 A(9,7,10) 108.4737 estimate D2E/DX2 ! ! A24 A(6,11,12) 110.3182 estimate D2E/DX2 ! ! A25 A(6,11,13) 111.5069 estimate D2E/DX2 ! ! A26 A(6,11,14) 109.1575 estimate D2E/DX2 ! ! A27 A(12,11,13) 108.5618 estimate D2E/DX2 ! ! A28 A(12,11,14) 108.5233 estimate D2E/DX2 ! ! A29 A(13,11,14) 108.7095 estimate D2E/DX2 ! ! A30 A(3,16,17) 120.0 estimate D2E/DX2 ! ! A31 A(1,18,19) 109.5736 estimate D2E/DX2 ! ! A32 A(1,18,20) 111.0819 estimate D2E/DX2 ! ! A33 A(1,18,21) 111.0863 estimate D2E/DX2 ! ! A34 A(19,18,20) 108.2341 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.2307 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.5438 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 179.9149 estimate D2E/DX2 ! ! D2 D(22,1,2,3) -58.8218 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 58.6384 estimate D2E/DX2 ! ! D4 D(2,1,18,19) -179.9863 estimate D2E/DX2 ! ! D5 D(2,1,18,20) -60.4493 estimate D2E/DX2 ! ! D6 D(2,1,18,21) 60.4782 estimate D2E/DX2 ! ! D7 D(22,1,18,19) 60.468 estimate D2E/DX2 ! ! D8 D(22,1,18,20) -179.995 estimate D2E/DX2 ! ! D9 D(22,1,18,21) -59.0675 estimate D2E/DX2 ! ! D10 D(23,1,18,19) -60.4302 estimate D2E/DX2 ! ! D11 D(23,1,18,20) 59.1067 estimate D2E/DX2 ! ! D12 D(23,1,18,21) -179.9658 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.9075 estimate D2E/DX2 ! ! D14 D(1,2,3,16) -0.0467 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 179.3605 estimate D2E/DX2 ! ! D16 D(16,3,4,5) -0.4912 estimate D2E/DX2 ! ! D17 D(2,3,16,17) 0.1625 estimate D2E/DX2 ! ! D18 D(4,3,16,17) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 178.0366 estimate D2E/DX2 ! ! D20 D(3,4,5,15) -1.363 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 171.7148 estimate D2E/DX2 ! ! D22 D(4,5,6,11) 2.0023 estimate D2E/DX2 ! ! D23 D(15,5,6,7) -8.8711 estimate D2E/DX2 ! ! D24 D(15,5,6,11) -178.5836 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 12.6495 estimate D2E/DX2 ! ! D26 D(5,6,7,9) 132.3098 estimate D2E/DX2 ! ! D27 D(5,6,7,10) -107.3951 estimate D2E/DX2 ! ! D28 D(11,6,7,8) -177.3097 estimate D2E/DX2 ! ! D29 D(11,6,7,9) -57.6493 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 62.6458 estimate D2E/DX2 ! ! D31 D(5,6,11,12) -49.9253 estimate D2E/DX2 ! ! D32 D(5,6,11,13) 70.7891 estimate D2E/DX2 ! ! D33 D(5,6,11,14) -169.0862 estimate D2E/DX2 ! ! D34 D(7,6,11,12) 140.0074 estimate D2E/DX2 ! ! D35 D(7,6,11,13) -99.2783 estimate D2E/DX2 ! ! D36 D(7,6,11,14) 20.8464 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 104 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 8 0 1.303025 0.622100 0.004190 3 6 0 2.379557 -0.213531 -0.029955 4 6 0 3.619353 0.529934 -0.019569 5 6 0 4.806164 -0.141498 -0.036684 6 7 0 6.039977 0.384876 -0.067050 7 6 0 7.218295 -0.454931 0.097638 8 1 0 6.935390 -1.502272 0.011319 9 1 0 7.956269 -0.226155 -0.674196 10 1 0 7.680819 -0.297682 1.077292 11 6 0 6.234755 1.826167 -0.042106 12 1 0 5.606321 2.306592 -0.794093 13 1 0 5.989052 2.247694 0.938624 14 1 0 7.275685 2.049818 -0.267339 15 1 0 4.772466 -1.225467 -0.034934 16 8 0 2.220020 -1.704516 -0.068853 17 1 0 1.260040 -2.129867 -0.072848 18 6 0 -1.037276 1.101771 0.043307 19 1 0 -2.037457 0.662971 0.041468 20 1 0 -0.930959 1.705957 0.946427 21 1 0 -0.950357 1.757443 -0.825315 22 1 0 -0.097974 -0.610007 -0.899804 23 1 0 -0.079026 -0.661705 0.864370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443918 0.000000 3 C 2.389306 1.363219 0.000000 4 C 3.657995 2.318283 1.445663 0.000000 5 C 4.808386 3.585629 2.427685 1.363684 0.000000 6 N 6.052598 4.743423 3.709197 2.425431 1.341747 7 C 7.233276 6.013248 4.846436 3.733106 2.436115 8 H 7.096237 6.019680 4.734783 3.889334 2.527373 9 H 7.987985 6.741320 5.613815 4.450736 3.215082 10 H 7.761711 6.532519 5.416314 4.287605 3.086904 11 C 6.496832 5.076798 4.361544 2.919085 2.431585 12 H 6.114065 4.689683 4.164965 2.775688 2.684598 13 H 6.465438 5.047234 4.474844 3.079660 2.838783 14 H 7.563651 6.146932 5.399182 3.967392 3.309623 15 H 4.927415 3.930910 2.598086 2.100319 1.084494 16 O 2.799750 2.501870 1.500000 2.636916 3.021953 17 H 2.475750 2.753380 2.219797 3.555803 4.065699 18 C 1.513842 2.389273 3.661985 4.692030 5.974773 19 H 2.143008 3.340940 4.503706 5.658703 6.891185 20 H 2.161642 2.655794 3.949338 4.798074 6.106896 21 H 2.161696 2.656090 3.950400 4.799818 6.112729 22 H 1.091492 2.073184 2.655558 3.986577 5.001504 23 H 1.091437 2.073193 2.654300 3.984891 4.994757 6 7 8 9 10 6 N 0.000000 7 C 1.456307 0.000000 8 H 2.090271 1.088306 0.000000 9 H 2.100990 1.092095 1.772174 0.000000 10 H 2.113709 1.094704 1.772851 1.774457 0.000000 11 C 1.454607 2.488029 3.401801 2.752303 2.802657 12 H 2.099915 3.319586 4.113704 3.457085 3.819407 13 H 2.117561 3.085851 3.977147 3.548388 3.059451 14 H 2.083056 2.531851 3.579217 2.410141 2.735493 15 H 2.049590 2.567758 2.181055 3.397629 3.249054 16 O 4.354037 5.154798 4.720387 5.954540 5.754403 17 H 5.401089 6.191549 5.710565 6.987504 6.775406 18 C 7.114325 8.401234 8.387220 9.119323 8.890038 19 H 8.082948 9.323186 9.230448 10.058692 9.820421 20 H 7.167031 8.473501 8.546731 9.238089 8.842761 21 H 7.164054 8.513126 8.573838 9.126088 9.074175 22 H 6.273573 7.385576 7.148041 8.066540 8.032190 23 H 6.277346 7.340404 7.115917 8.192854 7.771296 11 12 13 14 15 11 C 0.000000 12 H 1.091431 0.000000 13 H 1.095393 1.775461 0.000000 14 H 1.088249 1.769231 1.774521 0.000000 15 H 3.383905 3.707705 3.806671 4.128875 0.000000 16 O 5.346451 5.299245 5.553429 6.300331 2.597233 17 H 6.356016 6.252401 6.523011 7.327726 3.627191 18 C 7.308521 6.803691 7.175236 8.372611 6.259014 19 H 8.354011 7.863014 8.230497 9.420898 7.067325 20 H 7.234577 6.791627 6.941188 8.303040 6.487324 21 H 7.227999 6.579709 7.176853 8.250127 6.501781 22 H 6.839155 6.407551 6.971238 7.864193 4.984775 23 H 6.846535 6.624534 6.729910 7.919905 4.966241 16 17 18 19 20 16 O 0.000000 17 H 1.050000 0.000000 18 C 4.300907 3.966691 0.000000 19 H 4.872707 4.322788 1.092205 0.000000 20 H 4.752976 4.533535 1.091774 1.769494 0.000000 21 H 4.754858 4.534671 1.091771 1.769454 1.772596 22 H 2.694721 2.199553 2.168394 2.503609 3.076706 23 H 2.691462 2.197038 2.168464 2.503475 2.517607 21 22 23 21 H 0.000000 22 H 2.517325 0.000000 23 H 3.076773 1.765033 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.247851 0.136484 0.009414 2 8 0 1.936709 -0.468334 0.010400 3 6 0 0.871338 0.381615 -0.020227 4 6 0 -0.378189 -0.345420 -0.013583 5 6 0 -1.556007 0.341727 -0.027961 6 7 0 -2.796666 -0.168132 -0.061075 7 6 0 -3.963826 0.686432 0.107120 8 1 0 -3.667060 1.730321 0.025664 9 1 0 -4.704501 0.470965 -0.665957 10 1 0 -4.428722 0.530848 1.085916 11 6 0 -3.010504 -1.606818 -0.042769 12 1 0 -2.388226 -2.092079 -0.796767 13 1 0 -2.770731 -2.036031 0.936094 14 1 0 -4.054225 -1.815647 -0.269311 15 1 0 -1.507972 1.425136 -0.021250 16 8 0 1.050600 1.870520 -0.052270 17 1 0 2.016124 2.283146 -0.054055 18 6 0 4.270445 -0.979102 0.047977 19 1 0 5.276345 -0.553570 0.048421 20 1 0 4.155838 -1.585943 0.948298 21 1 0 4.175154 -1.629595 -0.823655 22 1 0 3.354192 0.749241 -0.887567 23 1 0 3.335332 0.793133 0.876820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3930975 0.4794352 0.4248088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 514.8915649810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9959052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 866. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1731 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1446 740. Error on total polarization charges = 0.01609 SCF Done: E(RB3LYP) = -479.796339177 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18338 -19.17553 -14.36051 -10.31719 -10.23647 Alpha occ. eigenvalues -- -10.21213 -10.20650 -10.19732 -10.17028 -10.11486 Alpha occ. eigenvalues -- -1.09491 -1.01162 -0.96782 -0.79397 -0.75970 Alpha occ. eigenvalues -- -0.73209 -0.69638 -0.64181 -0.60219 -0.56108 Alpha occ. eigenvalues -- -0.54829 -0.50752 -0.49952 -0.47988 -0.47543 Alpha occ. eigenvalues -- -0.43980 -0.41420 -0.41126 -0.40996 -0.40744 Alpha occ. eigenvalues -- -0.39168 -0.38839 -0.38227 -0.36756 -0.36317 Alpha occ. eigenvalues -- -0.33342 -0.31895 -0.20759 -0.18474 Alpha virt. eigenvalues -- -0.05710 -0.01712 0.00880 0.01710 0.02995 Alpha virt. eigenvalues -- 0.03609 0.03896 0.04761 0.05069 0.05127 Alpha virt. eigenvalues -- 0.05667 0.05963 0.06167 0.07357 0.07845 Alpha virt. eigenvalues -- 0.09049 0.09235 0.09716 0.10184 0.10876 Alpha virt. eigenvalues -- 0.11211 0.12003 0.12360 0.12695 0.13339 Alpha virt. eigenvalues -- 0.14065 0.14290 0.15667 0.16388 0.17345 Alpha virt. eigenvalues -- 0.17912 0.18103 0.18463 0.19211 0.19725 Alpha virt. eigenvalues -- 0.20501 0.21135 0.21445 0.21602 0.21956 Alpha virt. eigenvalues -- 0.22688 0.23877 0.24151 0.24450 0.24547 Alpha virt. eigenvalues -- 0.25126 0.26738 0.26851 0.27389 0.28013 Alpha virt. eigenvalues -- 0.28785 0.29159 0.29625 0.30561 0.31250 Alpha virt. eigenvalues -- 0.32213 0.33272 0.35303 0.36208 0.37037 Alpha virt. eigenvalues -- 0.39308 0.39786 0.40063 0.42213 0.42676 Alpha virt. eigenvalues -- 0.44214 0.46300 0.46540 0.47413 0.48347 Alpha virt. eigenvalues -- 0.49330 0.51202 0.52178 0.52554 0.53225 Alpha virt. eigenvalues -- 0.53450 0.54994 0.55721 0.56975 0.57450 Alpha virt. eigenvalues -- 0.58511 0.59055 0.59348 0.61043 0.61463 Alpha virt. eigenvalues -- 0.62060 0.63148 0.63712 0.64903 0.65821 Alpha virt. eigenvalues -- 0.66554 0.67905 0.68557 0.69649 0.69801 Alpha virt. eigenvalues -- 0.70383 0.71527 0.73401 0.74910 0.75837 Alpha virt. eigenvalues -- 0.77223 0.78798 0.80258 0.82615 0.83341 Alpha virt. eigenvalues -- 0.84982 0.86929 0.87782 0.88975 0.90168 Alpha virt. eigenvalues -- 0.91078 0.92451 0.92870 0.93968 0.96187 Alpha virt. eigenvalues -- 0.99233 1.00408 1.01133 1.03048 1.03836 Alpha virt. eigenvalues -- 1.05957 1.07299 1.08460 1.09294 1.11743 Alpha virt. eigenvalues -- 1.12683 1.13998 1.15857 1.16490 1.17761 Alpha virt. eigenvalues -- 1.18785 1.19168 1.22021 1.22248 1.23522 Alpha virt. eigenvalues -- 1.24444 1.26632 1.27788 1.29215 1.30813 Alpha virt. eigenvalues -- 1.31820 1.32554 1.34390 1.36153 1.37405 Alpha virt. eigenvalues -- 1.41653 1.42911 1.44859 1.45363 1.46004 Alpha virt. eigenvalues -- 1.49109 1.50693 1.53151 1.54699 1.56315 Alpha virt. eigenvalues -- 1.59064 1.61677 1.64656 1.69815 1.71752 Alpha virt. eigenvalues -- 1.71831 1.75699 1.76587 1.77017 1.79581 Alpha virt. eigenvalues -- 1.80866 1.82146 1.83025 1.85702 1.87063 Alpha virt. eigenvalues -- 1.87483 1.88809 1.89972 1.92078 1.95096 Alpha virt. eigenvalues -- 1.96898 1.98946 2.06699 2.08026 2.10647 Alpha virt. eigenvalues -- 2.13409 2.16712 2.17653 2.19445 2.20929 Alpha virt. eigenvalues -- 2.21916 2.23194 2.24467 2.26916 2.28993 Alpha virt. eigenvalues -- 2.33290 2.33845 2.34302 2.35503 2.36919 Alpha virt. eigenvalues -- 2.38419 2.39340 2.40140 2.45383 2.46726 Alpha virt. eigenvalues -- 2.48194 2.49031 2.51108 2.51970 2.60392 Alpha virt. eigenvalues -- 2.65751 2.66279 2.67871 2.68425 2.70614 Alpha virt. eigenvalues -- 2.71842 2.72923 2.74694 2.77655 2.78900 Alpha virt. eigenvalues -- 2.82439 2.86609 2.87445 2.89612 2.93843 Alpha virt. eigenvalues -- 2.94706 2.96795 3.11398 3.12203 3.14475 Alpha virt. eigenvalues -- 3.16458 3.16862 3.19506 3.20189 3.23266 Alpha virt. eigenvalues -- 3.24315 3.25732 3.28883 3.30210 3.32492 Alpha virt. eigenvalues -- 3.34394 3.35568 3.37875 3.38594 3.40594 Alpha virt. eigenvalues -- 3.41086 3.41737 3.44386 3.45392 3.48543 Alpha virt. eigenvalues -- 3.50120 3.51463 3.52719 3.54711 3.57154 Alpha virt. eigenvalues -- 3.59818 3.63117 3.63776 3.64774 3.66312 Alpha virt. eigenvalues -- 3.69947 3.72821 3.76232 3.77300 3.81221 Alpha virt. eigenvalues -- 3.84260 3.87315 3.95285 3.97229 4.01865 Alpha virt. eigenvalues -- 4.10116 4.18834 4.19487 4.21913 4.22658 Alpha virt. eigenvalues -- 4.23185 4.25165 4.26566 4.30414 4.49424 Alpha virt. eigenvalues -- 4.78928 4.96248 5.00708 5.01496 5.08502 Alpha virt. eigenvalues -- 5.15430 5.18599 5.23670 5.36135 5.44523 Alpha virt. eigenvalues -- 5.55704 5.62084 5.75550 5.83791 6.75367 Alpha virt. eigenvalues -- 6.86504 6.88102 6.96404 7.03138 7.07163 Alpha virt. eigenvalues -- 7.20739 7.30950 7.42087 7.50950 23.78041 Alpha virt. eigenvalues -- 23.86829 23.92384 24.02226 24.04164 24.08798 Alpha virt. eigenvalues -- 24.12758 35.57360 49.89090 49.99387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275489 0.055029 0.151316 -0.301026 -0.064521 0.000096 2 O 0.055029 8.395394 0.037984 -0.062424 0.088848 0.001484 3 C 0.151316 0.037984 8.342664 -3.133732 0.331593 0.004215 4 C -0.301026 -0.062424 -3.133732 12.995210 -2.582586 -0.366601 5 C -0.064521 0.088848 0.331593 -2.582586 7.223328 0.507475 6 N 0.000096 0.001484 0.004215 -0.366601 0.507475 6.464948 7 C 0.000140 0.000904 0.057188 -0.144956 -0.069306 0.342359 8 H 0.000056 0.000017 0.003675 0.019354 0.001059 -0.053503 9 H -0.000012 -0.000002 -0.000898 -0.000730 -0.007607 -0.046232 10 H -0.000017 -0.000008 -0.004190 0.015882 -0.019493 -0.037033 11 C -0.004748 0.000407 -0.140523 -0.038716 -0.006953 0.345824 12 H 0.000058 -0.000182 0.007334 -0.003839 -0.010676 -0.036380 13 H 0.000005 -0.000142 -0.001721 0.012395 -0.008707 -0.037111 14 H -0.000006 0.000017 0.002472 0.005495 -0.003256 -0.036722 15 H 0.002188 0.000095 -0.027905 0.251353 0.197170 -0.106238 16 O 0.016558 -0.064344 0.570751 -0.241373 -0.162760 0.001071 17 H -0.065025 0.003311 -0.118556 0.155437 0.032930 0.000327 18 C 0.105079 -0.039425 0.088061 -0.071017 0.030681 0.000196 19 H -0.050418 0.009530 0.005137 -0.000093 -0.000129 -0.000000 20 H -0.027329 0.000280 -0.008739 0.003609 -0.001302 -0.000000 21 H -0.026880 0.000320 -0.009033 0.004540 -0.001106 -0.000002 22 H 0.435878 -0.036511 -0.035722 0.024277 -0.006943 -0.000011 23 H 0.433963 -0.035490 -0.036613 0.026040 -0.006224 -0.000025 7 8 9 10 11 12 1 C 0.000140 0.000056 -0.000012 -0.000017 -0.004748 0.000058 2 O 0.000904 0.000017 -0.000002 -0.000008 0.000407 -0.000182 3 C 0.057188 0.003675 -0.000898 -0.004190 -0.140523 0.007334 4 C -0.144956 0.019354 -0.000730 0.015882 -0.038716 -0.003839 5 C -0.069306 0.001059 -0.007607 -0.019493 -0.006953 -0.010676 6 N 0.342359 -0.053503 -0.046232 -0.037033 0.345824 -0.036380 7 C 4.960114 0.400413 0.428870 0.405020 -0.046230 0.002247 8 H 0.400413 0.537410 -0.021370 -0.026817 -0.001718 -0.000355 9 H 0.428870 -0.021370 0.557878 -0.047518 -0.005875 0.001346 10 H 0.405020 -0.026817 -0.047518 0.563275 0.007895 -0.000846 11 C -0.046230 -0.001718 -0.005875 0.007895 4.923778 0.419242 12 H 0.002247 -0.000355 0.001346 -0.000846 0.419242 0.531574 13 H -0.009246 -0.000498 -0.001560 0.004765 0.420255 -0.034962 14 H 0.012155 0.000828 0.003354 -0.002577 0.391609 -0.023527 15 H -0.021966 0.009650 0.000666 0.000553 -0.006020 0.000041 16 O -0.000690 -0.000107 0.000003 0.000007 -0.003937 -0.000062 17 H -0.000057 -0.000014 0.000000 -0.000000 0.000845 0.000002 18 C 0.000137 -0.000004 -0.000000 -0.000002 0.000573 0.000083 19 H -0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 20 H -0.000004 0.000000 0.000000 -0.000000 0.000007 0.000000 21 H -0.000003 -0.000000 -0.000000 0.000000 0.000006 -0.000000 22 H -0.000039 0.000000 0.000000 -0.000000 0.000025 0.000002 23 H -0.000039 -0.000000 -0.000000 0.000000 0.000033 -0.000001 13 14 15 16 17 18 1 C 0.000005 -0.000006 0.002188 0.016558 -0.065025 0.105079 2 O -0.000142 0.000017 0.000095 -0.064344 0.003311 -0.039425 3 C -0.001721 0.002472 -0.027905 0.570751 -0.118556 0.088061 4 C 0.012395 0.005495 0.251353 -0.241373 0.155437 -0.071017 5 C -0.008707 -0.003256 0.197170 -0.162760 0.032930 0.030681 6 N -0.037111 -0.036722 -0.106238 0.001071 0.000327 0.000196 7 C -0.009246 0.012155 -0.021966 -0.000690 -0.000057 0.000137 8 H -0.000498 0.000828 0.009650 -0.000107 -0.000014 -0.000004 9 H -0.001560 0.003354 0.000666 0.000003 0.000000 -0.000000 10 H 0.004765 -0.002577 0.000553 0.000007 -0.000000 -0.000002 11 C 0.420255 0.391609 -0.006020 -0.003937 0.000845 0.000573 12 H -0.034962 -0.023527 0.000041 -0.000062 0.000002 0.000083 13 H 0.549904 -0.030764 -0.000289 -0.000021 0.000000 0.000024 14 H -0.030764 0.550558 -0.000080 0.000002 -0.000000 -0.000004 15 H -0.000289 -0.000080 0.596758 0.019456 -0.002606 -0.000816 16 O -0.000021 0.000002 0.019456 8.099029 0.218917 -0.002123 17 H 0.000000 -0.000000 -0.002606 0.218917 0.460773 0.007542 18 C 0.000024 -0.000004 -0.000816 -0.002123 0.007542 5.216897 19 H -0.000000 0.000000 0.000000 0.000270 -0.000069 0.414655 20 H -0.000000 0.000000 0.000000 0.000031 0.000033 0.412985 21 H 0.000000 -0.000000 0.000000 0.000030 0.000032 0.411641 22 H -0.000001 0.000000 0.000010 0.003405 0.000943 -0.032216 23 H 0.000001 -0.000000 -0.000006 0.003385 0.000950 -0.032525 19 20 21 22 23 1 C -0.050418 -0.027329 -0.026880 0.435878 0.433963 2 O 0.009530 0.000280 0.000320 -0.036511 -0.035490 3 C 0.005137 -0.008739 -0.009033 -0.035722 -0.036613 4 C -0.000093 0.003609 0.004540 0.024277 0.026040 5 C -0.000129 -0.001302 -0.001106 -0.006943 -0.006224 6 N -0.000000 -0.000000 -0.000002 -0.000011 -0.000025 7 C -0.000000 -0.000004 -0.000003 -0.000039 -0.000039 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000001 0.000007 0.000006 0.000025 0.000033 12 H -0.000000 0.000000 -0.000000 0.000002 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000001 0.000001 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000010 -0.000006 16 O 0.000270 0.000031 0.000030 0.003405 0.003385 17 H -0.000069 0.000033 0.000032 0.000943 0.000950 18 C 0.414655 0.412985 0.411641 -0.032216 -0.032525 19 H 0.540763 -0.025563 -0.025580 -0.003166 -0.003212 20 H -0.025563 0.544595 -0.030609 0.007006 -0.008290 21 H -0.025580 -0.030609 0.544723 -0.008296 0.006985 22 H -0.003166 0.007006 -0.008296 0.577172 -0.059020 23 H -0.003212 -0.008290 0.006985 -0.059020 0.577117 Mulliken charges: 1 1 C 0.064126 2 O -0.355092 3 C -0.084757 4 C -0.566497 5 C 0.538485 6 N 0.051863 7 C -0.317008 8 H 0.131925 9 H 0.139688 10 H 0.141104 11 C -0.255779 12 H 0.148902 13 H 0.137672 14 H 0.130447 15 H 0.087986 16 O -0.457498 17 H 0.304285 18 C -0.510422 19 H 0.137876 20 H 0.133290 21 H 0.133231 22 H 0.133205 23 H 0.132971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330301 2 O -0.355092 3 C -0.084757 4 C -0.566497 5 C 0.626471 6 N 0.051863 7 C 0.095709 11 C 0.161241 16 O -0.153213 18 C -0.106026 Electronic spatial extent (au): = 2625.1642 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3173 Y= 3.1926 Z= 0.1022 Tot= 3.2100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6791 YY= -62.0535 ZZ= -64.1232 XY= 5.3915 XZ= -0.4133 YZ= 0.2495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.2728 YY= -11.1016 ZZ= -13.1713 XY= 5.3915 XZ= -0.4133 YZ= 0.2495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5402 YYY= 15.3679 ZZZ= 0.6487 XYY= 5.0568 XXY= 14.0875 XXZ= 0.5382 XZZ= 4.2120 YZZ= 1.6519 YYZ= -0.5707 XYZ= -0.8890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2464.4720 YYYY= -445.1008 ZZZZ= -100.2452 XXXY= 36.6317 XXXZ= 2.5415 YYYX= 37.5617 YYYZ= 0.3079 ZZZX= -2.5240 ZZZY= -0.5438 XXYY= -508.7324 XXZZ= -502.5674 YYZZ= -94.3791 XXYZ= 2.1957 YYXZ= 0.3425 ZZXY= 2.0437 N-N= 5.148915649810D+02 E-N=-2.149515197454D+03 KE= 4.773315669299D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006416736 0.001519935 0.000200647 2 8 0.005399522 -0.043271632 -0.001207739 3 6 0.040412741 0.013189676 0.000200890 4 6 -0.052037114 -0.014103234 -0.001470075 5 6 -0.001363729 -0.021379542 -0.001188298 6 7 -0.005991284 -0.002083105 0.002275193 7 6 0.000100369 -0.000302194 -0.001221408 8 1 -0.000434165 0.000095122 0.000084095 9 1 0.000023286 0.000275689 0.000140645 10 1 -0.000282691 0.000668860 -0.000084324 11 6 0.000500497 0.004937676 -0.001334414 12 1 -0.000670028 -0.001224954 0.002377136 13 1 -0.000265061 -0.000755560 -0.001194095 14 1 0.001092095 -0.001085941 0.000159178 15 1 0.011185172 -0.007037463 0.000564416 16 8 -0.037844747 0.034175458 0.001014283 17 1 0.049799464 0.035409410 0.000594933 18 6 -0.001404163 -0.000667553 0.000006844 19 1 0.000242758 0.000083689 -0.000003859 20 1 0.000446755 -0.000610567 -0.000204855 21 1 0.000453852 -0.000619840 0.000155695 22 1 -0.001487170 0.001462867 -0.002333368 23 1 -0.001459624 0.001323204 0.002468480 ------------------------------------------------------------------- Cartesian Forces: Max 0.052037114 RMS 0.014112994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070486721 RMS 0.014045685 Search for a local minimum. Step number 1 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00583 0.00947 0.00969 0.01111 Eigenvalues --- 0.01248 0.01400 0.01485 0.02178 0.02462 Eigenvalues --- 0.02499 0.02569 0.05371 0.05651 0.05735 Eigenvalues --- 0.05835 0.07360 0.07399 0.07543 0.07603 Eigenvalues --- 0.11247 0.13606 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21945 0.22000 Eigenvalues --- 0.24610 0.24754 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30968 0.32377 0.34197 0.34275 Eigenvalues --- 0.34559 0.34572 0.34608 0.34609 0.34641 Eigenvalues --- 0.34647 0.34648 0.35009 0.35016 0.35457 Eigenvalues --- 0.37430 0.37648 0.38819 0.39053 0.39877 Eigenvalues --- 0.52210 0.52302 0.56815 RFO step: Lambda=-5.04218443D-02 EMin= 3.68972032D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.12276841 RMS(Int)= 0.00219998 Iteration 2 RMS(Cart)= 0.00728985 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00001169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72861 0.00757 0.00000 0.01355 0.01355 2.74216 R2 2.86075 -0.00112 0.00000 -0.00244 -0.00244 2.85830 R3 2.06262 0.00123 0.00000 0.00245 0.00245 2.06507 R4 2.06252 0.00125 0.00000 0.00249 0.00249 2.06501 R5 2.57611 -0.02164 0.00000 -0.02978 -0.02978 2.54633 R6 2.73191 -0.06293 0.00000 -0.11321 -0.11321 2.61870 R7 2.83459 -0.07049 0.00000 -0.14863 -0.14863 2.68596 R8 2.57699 0.01716 0.00000 0.02365 0.02365 2.60064 R9 2.53554 -0.00529 0.00000 -0.00675 -0.00675 2.52878 R10 2.04940 0.00669 0.00000 0.01304 0.01304 2.06243 R11 2.75202 -0.00101 0.00000 -0.00188 -0.00188 2.75015 R12 2.74881 0.00191 0.00000 0.00354 0.00354 2.75234 R13 2.05660 0.00002 0.00000 0.00005 0.00005 2.05665 R14 2.06376 -0.00003 0.00000 -0.00006 -0.00006 2.06370 R15 2.06869 -0.00010 0.00000 -0.00020 -0.00020 2.06849 R16 2.06251 -0.00179 0.00000 -0.00357 -0.00357 2.05894 R17 2.06999 -0.00131 0.00000 -0.00263 -0.00263 2.06736 R18 2.05649 0.00079 0.00000 0.00156 0.00156 2.05805 R19 1.98421 -0.05987 0.00000 -0.10517 -0.10517 1.87904 R20 2.06397 -0.00026 0.00000 -0.00052 -0.00052 2.06344 R21 2.06315 -0.00046 0.00000 -0.00091 -0.00091 2.06224 R22 2.06315 -0.00045 0.00000 -0.00090 -0.00090 2.06225 A1 1.88041 0.00055 0.00000 0.00053 0.00053 1.88093 A2 1.90094 0.00076 0.00000 0.00391 0.00390 1.90484 A3 1.90101 0.00077 0.00000 0.00399 0.00397 1.90499 A4 1.94854 -0.00216 0.00000 -0.00986 -0.00988 1.93867 A5 1.94870 -0.00217 0.00000 -0.00988 -0.00990 1.93880 A6 1.88341 0.00236 0.00000 0.01181 0.01175 1.89516 A7 2.03585 0.01896 0.00000 0.04980 0.04980 2.08565 A8 1.94102 0.04317 0.00000 0.11338 0.11337 2.05439 A9 2.12464 -0.02736 0.00000 -0.07186 -0.07186 2.05278 A10 2.21753 -0.01581 0.00000 -0.04152 -0.04152 2.17601 A11 2.08640 -0.02799 0.00000 -0.07351 -0.07351 2.01290 A12 2.22360 -0.01212 0.00000 -0.03535 -0.03535 2.18825 A13 2.05450 0.01772 0.00000 0.06140 0.06140 2.11591 A14 2.00504 -0.00560 0.00000 -0.02604 -0.02604 1.97900 A15 2.11208 0.00028 0.00000 0.00090 0.00089 2.11297 A16 2.10768 0.00048 0.00000 0.00144 0.00143 2.10911 A17 2.05004 -0.00070 0.00000 -0.00172 -0.00172 2.04832 A18 1.91311 -0.00034 0.00000 -0.00102 -0.00102 1.91209 A19 1.92413 0.00007 0.00000 0.00031 0.00031 1.92444 A20 1.93930 -0.00090 0.00000 -0.00368 -0.00368 1.93562 A21 1.89779 0.00044 0.00000 0.00224 0.00224 1.90004 A22 1.89552 0.00060 0.00000 0.00217 0.00217 1.89769 A23 1.89322 0.00017 0.00000 0.00013 0.00013 1.89335 A24 1.92542 -0.00066 0.00000 -0.00253 -0.00253 1.92288 A25 1.94616 -0.00044 0.00000 -0.00253 -0.00254 1.94362 A26 1.90516 -0.00123 0.00000 -0.00369 -0.00369 1.90147 A27 1.89476 -0.00027 0.00000 -0.00273 -0.00274 1.89202 A28 1.89409 0.00183 0.00000 0.00866 0.00866 1.90275 A29 1.89734 0.00086 0.00000 0.00326 0.00326 1.90060 A30 2.09440 -0.02423 0.00000 -0.09087 -0.09087 2.00353 A31 1.91242 0.00031 0.00000 0.00141 0.00141 1.91383 A32 1.93875 -0.00077 0.00000 -0.00302 -0.00302 1.93572 A33 1.93882 -0.00079 0.00000 -0.00308 -0.00308 1.93574 A34 1.88904 0.00032 0.00000 0.00143 0.00143 1.89047 A35 1.88898 0.00032 0.00000 0.00141 0.00141 1.89039 A36 1.89445 0.00067 0.00000 0.00207 0.00207 1.89651 D1 3.14011 0.00002 0.00000 0.00032 0.00032 3.14043 D2 -1.02663 -0.00182 0.00000 -0.00899 -0.00902 -1.03565 D3 1.02343 0.00187 0.00000 0.00962 0.00964 1.03307 D4 -3.14135 -0.00001 0.00000 -0.00005 -0.00005 -3.14140 D5 -1.05504 0.00010 0.00000 0.00074 0.00074 -1.05430 D6 1.05554 -0.00011 0.00000 -0.00078 -0.00077 1.05477 D7 1.05537 -0.00000 0.00000 0.00066 0.00067 1.05603 D8 -3.14151 0.00010 0.00000 0.00145 0.00145 -3.14005 D9 -1.03092 -0.00010 0.00000 -0.00007 -0.00006 -1.03098 D10 -1.05471 0.00000 0.00000 -0.00067 -0.00068 -1.05539 D11 1.03161 0.00011 0.00000 0.00011 0.00011 1.03171 D12 -3.14100 -0.00010 0.00000 -0.00140 -0.00141 3.14078 D13 -3.13998 0.00022 0.00000 0.00235 0.00237 -3.13761 D14 -0.00081 0.00009 0.00000 0.00103 0.00101 0.00020 D15 3.13043 -0.00050 0.00000 -0.00587 -0.00589 3.12454 D16 -0.00857 -0.00035 0.00000 -0.00443 -0.00440 -0.01297 D17 0.00284 0.00000 0.00000 0.00024 0.00020 0.00304 D18 3.14159 -0.00006 0.00000 -0.00108 -0.00104 3.14055 D19 3.10732 -0.00007 0.00000 -0.00039 -0.00038 3.10695 D20 -0.02379 -0.00011 0.00000 -0.00148 -0.00149 -0.02528 D21 2.99699 0.00061 0.00000 0.00709 0.00710 3.00409 D22 0.03495 0.00035 0.00000 0.00317 0.00318 0.03812 D23 -0.15483 0.00077 0.00000 0.00860 0.00860 -0.14623 D24 -3.11687 0.00051 0.00000 0.00469 0.00468 -3.11219 D25 0.22078 -0.00039 0.00000 -0.00389 -0.00389 0.21689 D26 2.30924 -0.00002 0.00000 -0.00157 -0.00157 2.30768 D27 -1.87440 -0.00035 0.00000 -0.00360 -0.00359 -1.87799 D28 -3.09464 -0.00003 0.00000 0.00021 0.00021 -3.09443 D29 -1.00617 0.00034 0.00000 0.00253 0.00253 -1.00364 D30 1.09337 0.00002 0.00000 0.00050 0.00050 1.09387 D31 -0.87136 0.00123 0.00000 0.01093 0.01092 -0.86044 D32 1.23550 0.00014 0.00000 0.00408 0.00409 1.23959 D33 -2.95111 0.00014 0.00000 0.00413 0.00413 -2.94698 D34 2.44359 0.00088 0.00000 0.00690 0.00690 2.45049 D35 -1.73273 -0.00020 0.00000 0.00006 0.00006 -1.73267 D36 0.36384 -0.00020 0.00000 0.00010 0.00010 0.36394 Item Value Threshold Converged? Maximum Force 0.070487 0.000450 NO RMS Force 0.014046 0.000300 NO Maximum Displacement 0.600930 0.001800 NO RMS Displacement 0.122795 0.001200 NO Predicted change in Energy=-2.637361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015316 -0.036957 0.000117 2 8 0 1.285617 0.664464 0.002355 3 6 0 2.433175 -0.041069 -0.029066 4 6 0 3.624817 0.666210 -0.020844 5 6 0 4.766042 -0.102811 -0.032778 6 7 0 6.017867 0.368956 -0.065655 7 6 0 7.159525 -0.519135 0.095125 8 1 0 6.830977 -1.553389 0.012415 9 1 0 7.903938 -0.322129 -0.679240 10 1 0 7.630200 -0.377002 1.073086 11 6 0 6.276531 1.802131 -0.044862 12 1 0 5.660965 2.305879 -0.789456 13 1 0 6.054226 2.232989 0.935843 14 1 0 7.326521 1.975331 -0.276390 15 1 0 4.713971 -1.192926 -0.024050 16 8 0 2.334355 -1.458562 -0.063524 17 1 0 1.404892 -1.811868 -0.064066 18 6 0 -1.084803 1.000287 0.040926 19 1 0 -2.057522 0.504179 0.040477 20 1 0 -1.011474 1.610512 0.942683 21 1 0 -1.034089 1.656288 -0.829715 22 1 0 -0.054602 -0.648678 -0.902711 23 1 0 -0.032304 -0.695010 0.871217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451090 0.000000 3 C 2.418039 1.347462 0.000000 4 C 3.677416 2.339316 1.385757 0.000000 5 C 4.751296 3.564169 2.333686 1.376201 0.000000 6 N 6.016620 4.741956 3.608251 2.411857 1.338175 7 C 7.161093 5.992688 4.752090 3.729967 2.432786 8 H 6.982332 5.972436 4.650752 3.899639 2.523921 9 H 7.922955 6.726077 5.516427 4.440853 3.211293 10 H 7.697620 6.518040 5.323219 4.281129 3.082453 11 C 6.525879 5.119155 4.262514 2.884871 2.431158 12 H 6.163251 4.739713 4.062633 2.724918 2.678663 13 H 6.518948 5.106007 4.383423 3.045008 2.837888 14 H 7.588114 6.187778 5.298290 3.934681 3.306671 15 H 4.838823 3.899257 2.555157 2.154682 1.091393 16 O 2.720837 2.368846 1.421351 2.486317 2.784261 17 H 2.255072 2.480093 2.048004 3.327282 3.770833 18 C 1.512548 2.394400 3.669535 4.721858 5.954380 19 H 2.142689 3.347196 4.524212 5.684980 6.850900 20 H 2.157980 2.656284 3.941779 4.828590 6.104645 21 H 2.157997 2.656518 3.942586 4.831142 6.113187 22 H 1.092790 2.083188 2.705823 4.005590 4.928830 23 H 1.092756 2.083268 2.704947 4.002903 4.918540 6 7 8 9 10 6 N 0.000000 7 C 1.455315 0.000000 8 H 2.088697 1.088331 0.000000 9 H 2.100321 1.092064 1.773593 0.000000 10 H 2.110167 1.094598 1.774166 1.774427 0.000000 11 C 1.456478 2.487478 3.401500 2.750157 2.798365 12 H 2.098318 3.317962 4.111675 3.456805 3.813765 13 H 2.116350 3.082642 3.974005 3.543805 3.051980 14 H 2.082648 2.527503 3.575029 2.402919 2.728879 15 H 2.035031 2.539475 2.147784 3.370972 3.220843 16 O 4.111945 4.918329 4.498263 5.717591 5.523371 17 H 5.102503 5.900195 5.432777 6.695921 6.488946 18 C 7.131469 8.383348 8.317550 9.113994 8.883330 19 H 8.077219 9.273841 9.123585 10.021550 9.782368 20 H 7.209011 8.486399 8.507626 9.265544 8.868243 21 H 7.209098 8.527785 8.536421 9.155605 9.100815 22 H 6.213785 7.283961 7.004796 7.968371 7.939381 23 H 6.214043 7.235721 6.969863 8.094869 7.671757 11 12 13 14 15 11 C 0.000000 12 H 1.089543 0.000000 13 H 1.094002 1.771051 0.000000 14 H 1.089074 1.773859 1.776128 0.000000 15 H 3.378223 3.704630 3.801917 4.114237 0.000000 16 O 5.115977 5.075858 5.335141 6.062892 2.394722 17 H 6.065825 5.966255 6.243156 7.032329 3.366704 18 C 7.405374 6.920946 7.299737 8.473592 6.200015 19 H 8.434952 7.969314 8.342118 9.503944 6.981221 20 H 7.357104 6.928584 7.093070 8.434535 6.447833 21 H 7.354076 6.726614 7.327618 8.384972 6.465858 22 H 6.842925 6.435056 7.000148 7.858669 4.879297 23 H 6.846628 6.646539 6.754495 7.912018 4.855569 16 17 18 19 20 16 O 0.000000 17 H 0.994347 0.000000 18 C 4.212776 3.757369 0.000000 19 H 4.811627 4.166931 1.091928 0.000000 20 H 4.650401 4.308718 1.091291 1.769792 0.000000 21 H 4.651425 4.308475 1.091295 1.769747 1.773133 22 H 2.658433 2.046084 2.161215 2.496071 3.070019 23 H 2.656657 2.046378 2.161288 2.495935 2.505855 21 22 23 21 H 0.000000 22 H 2.505512 0.000000 23 H 3.070072 1.774674 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.237260 0.224886 0.007456 2 8 0 1.961802 -0.467113 0.010426 3 6 0 0.819497 0.246860 -0.021793 4 6 0 -0.377347 -0.451572 -0.012831 5 6 0 -1.512848 0.325860 -0.025633 6 7 0 -2.768130 -0.136665 -0.058027 7 6 0 -3.903188 0.760025 0.101756 8 1 0 -3.566993 1.791728 0.017926 9 1 0 -4.649024 0.567689 -0.672413 10 1 0 -4.374918 0.622446 1.079859 11 6 0 -3.037394 -1.567863 -0.035678 12 1 0 -2.425560 -2.076965 -0.779706 13 1 0 -2.818301 -1.999285 0.945502 14 1 0 -4.088633 -1.733540 -0.267044 15 1 0 -1.452712 1.415569 -0.018092 16 8 0 0.928806 1.663544 -0.057795 17 1 0 1.860858 2.009961 -0.058699 18 6 0 4.329671 -0.820426 0.049424 19 1 0 5.306035 -0.331532 0.048459 20 1 0 4.251812 -1.429108 0.951844 21 1 0 4.274119 -1.476983 -0.820503 22 1 0 3.311719 0.835087 -0.896038 23 1 0 3.289733 0.883517 0.877839 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8412792 0.4822017 0.4333332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.8607753515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.46D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.003261 -0.000226 -0.002666 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.24D-15 for 1431 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1358 832. Error on total polarization charges = 0.01627 SCF Done: E(RB3LYP) = -479.824717070 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256274 0.001790576 0.000065885 2 8 -0.000613314 -0.016068607 -0.000459192 3 6 0.015498906 -0.010022771 0.000014694 4 6 -0.019695824 -0.002626694 -0.000894660 5 6 -0.001725951 -0.007648788 -0.001272108 6 7 -0.002494887 -0.001622045 0.002342060 7 6 0.000745167 0.000115129 -0.000962181 8 1 -0.000099931 -0.000011381 0.000119180 9 1 0.000088805 -0.000008641 0.000135105 10 1 0.000052963 0.000300262 -0.000113186 11 6 0.001634161 0.002800511 -0.001487384 12 1 -0.000677462 -0.000781489 0.001651232 13 1 -0.000235416 -0.000421015 -0.000496860 14 1 0.000513514 -0.000754182 0.000145360 15 1 0.005003482 -0.001927702 0.000564112 16 8 -0.018564159 0.022179761 0.000350328 17 1 0.021941805 0.012962241 0.000250351 18 6 -0.000622050 0.000461585 0.000020450 19 1 0.000315136 -0.000238871 -0.000008268 20 1 0.000272543 -0.000303837 -0.000144295 21 1 0.000279257 -0.000306870 0.000126072 22 1 -0.000665115 0.001076657 -0.001633611 23 1 -0.000695356 0.001056171 0.001686915 ------------------------------------------------------------------- Cartesian Forces: Max 0.022179761 RMS 0.006162583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035289801 RMS 0.005581915 Search for a local minimum. Step number 2 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-02 DEPred=-2.64D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0315D-01 Trust test= 1.08D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00583 0.00947 0.00969 0.01111 Eigenvalues --- 0.01304 0.01398 0.01485 0.02178 0.02462 Eigenvalues --- 0.02502 0.02569 0.05409 0.05681 0.05814 Eigenvalues --- 0.05838 0.07403 0.07427 0.07549 0.07623 Eigenvalues --- 0.11170 0.13593 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16199 0.21981 0.22078 Eigenvalues --- 0.23781 0.24626 0.24785 0.25000 0.25000 Eigenvalues --- 0.27455 0.28371 0.30968 0.34197 0.34275 Eigenvalues --- 0.34559 0.34572 0.34608 0.34609 0.34639 Eigenvalues --- 0.34645 0.34647 0.35009 0.35016 0.35480 Eigenvalues --- 0.37427 0.37640 0.38383 0.39291 0.39838 Eigenvalues --- 0.52047 0.52594 0.56859 RFO step: Lambda=-1.69445130D-03 EMin= 3.68969521D-03 Quartic linear search produced a step of 0.45054. Iteration 1 RMS(Cart)= 0.03242169 RMS(Int)= 0.00028863 Iteration 2 RMS(Cart)= 0.00061161 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74216 -0.00047 0.00611 -0.01130 -0.00520 2.73697 R2 2.85830 -0.00047 -0.00110 -0.00034 -0.00144 2.85686 R3 2.06507 0.00079 0.00111 0.00151 0.00261 2.06769 R4 2.06501 0.00075 0.00112 0.00129 0.00242 2.06743 R5 2.54633 -0.00491 -0.01342 0.00605 -0.00737 2.53897 R6 2.61870 -0.02091 -0.05100 0.00219 -0.04882 2.56988 R7 2.68596 -0.03529 -0.06696 -0.04685 -0.11381 2.57215 R8 2.60064 0.00784 0.01066 0.00610 0.01675 2.61740 R9 2.52878 -0.00059 -0.00304 0.00287 -0.00017 2.52862 R10 2.06243 0.00169 0.00587 -0.00257 0.00331 2.06574 R11 2.75015 0.00027 -0.00085 0.00237 0.00152 2.75167 R12 2.75234 0.00107 0.00159 0.00160 0.00319 2.75554 R13 2.05665 0.00002 0.00002 0.00006 0.00008 2.05673 R14 2.06370 -0.00003 -0.00003 -0.00008 -0.00011 2.06360 R15 2.06849 -0.00004 -0.00009 -0.00003 -0.00012 2.06837 R16 2.05894 -0.00110 -0.00161 -0.00199 -0.00360 2.05534 R17 2.06736 -0.00056 -0.00118 -0.00044 -0.00162 2.06574 R18 2.05805 0.00034 0.00070 0.00028 0.00098 2.05903 R19 1.87904 -0.02512 -0.04738 -0.01718 -0.06456 1.81448 R20 2.06344 -0.00017 -0.00024 -0.00031 -0.00055 2.06290 R21 2.06224 -0.00027 -0.00041 -0.00047 -0.00088 2.06136 R22 2.06225 -0.00028 -0.00041 -0.00053 -0.00094 2.06131 A1 1.88093 -0.00020 0.00024 -0.00450 -0.00429 1.87664 A2 1.90484 0.00043 0.00176 -0.00086 0.00086 1.90570 A3 1.90499 0.00049 0.00179 -0.00064 0.00110 1.90609 A4 1.93867 -0.00107 -0.00445 -0.00162 -0.00608 1.93259 A5 1.93880 -0.00119 -0.00446 -0.00300 -0.00747 1.93134 A6 1.89516 0.00156 0.00529 0.01048 0.01574 1.91090 A7 2.08565 0.01154 0.02244 0.02631 0.04874 2.13439 A8 2.05439 0.01044 0.05108 -0.03134 0.01970 2.07409 A9 2.05278 -0.00802 -0.03238 0.01182 -0.02059 2.03218 A10 2.17601 -0.00242 -0.01871 0.01957 0.00083 2.17684 A11 2.01290 -0.00729 -0.03312 0.01735 -0.01577 1.99713 A12 2.18825 -0.00315 -0.01593 0.00930 -0.00663 2.18162 A13 2.11591 0.00681 0.02766 0.00012 0.02778 2.14369 A14 1.97900 -0.00366 -0.01173 -0.00941 -0.02114 1.95786 A15 2.11297 0.00089 0.00040 0.00544 0.00579 2.11877 A16 2.10911 0.00088 0.00065 0.00493 0.00552 2.11463 A17 2.04832 -0.00171 -0.00078 -0.00770 -0.00854 2.03978 A18 1.91209 -0.00002 -0.00046 0.00115 0.00069 1.91278 A19 1.92444 0.00018 0.00014 0.00122 0.00136 1.92580 A20 1.93562 -0.00029 -0.00166 0.00071 -0.00095 1.93468 A21 1.90004 0.00008 0.00101 -0.00095 0.00006 1.90010 A22 1.89769 0.00017 0.00098 -0.00038 0.00060 1.89829 A23 1.89335 -0.00011 0.00006 -0.00183 -0.00178 1.89157 A24 1.92288 -0.00052 -0.00114 -0.00229 -0.00344 1.91944 A25 1.94362 -0.00039 -0.00115 -0.00268 -0.00384 1.93978 A26 1.90147 -0.00069 -0.00166 -0.00091 -0.00258 1.89889 A27 1.89202 -0.00020 -0.00123 -0.00231 -0.00358 1.88844 A28 1.90275 0.00130 0.00390 0.00655 0.01045 1.91319 A29 1.90060 0.00056 0.00147 0.00191 0.00337 1.90397 A30 2.00353 -0.00812 -0.04094 0.01496 -0.02598 1.97755 A31 1.91383 -0.00038 0.00063 -0.00502 -0.00439 1.90943 A32 1.93572 -0.00034 -0.00136 -0.00006 -0.00142 1.93430 A33 1.93574 -0.00032 -0.00139 0.00031 -0.00108 1.93467 A34 1.89047 0.00037 0.00064 0.00152 0.00216 1.89263 A35 1.89039 0.00037 0.00064 0.00179 0.00242 1.89282 A36 1.89651 0.00034 0.00093 0.00159 0.00252 1.89903 D1 3.14043 -0.00004 0.00015 -0.00271 -0.00256 3.13787 D2 -1.03565 -0.00120 -0.00406 -0.00783 -0.01192 -1.04757 D3 1.03307 0.00123 0.00434 0.00396 0.00833 1.04141 D4 -3.14140 0.00001 -0.00002 0.00008 0.00006 -3.14134 D5 -1.05430 0.00000 0.00033 -0.00129 -0.00096 -1.05526 D6 1.05477 -0.00001 -0.00035 0.00089 0.00054 1.05531 D7 1.05603 0.00023 0.00030 0.00489 0.00519 1.06122 D8 -3.14005 0.00022 0.00065 0.00352 0.00417 -3.13589 D9 -1.03098 0.00021 -0.00003 0.00570 0.00567 -1.02531 D10 -1.05539 -0.00022 -0.00031 -0.00527 -0.00557 -1.06096 D11 1.03171 -0.00022 0.00005 -0.00665 -0.00659 1.02512 D12 3.14078 -0.00023 -0.00063 -0.00447 -0.00509 3.13569 D13 -3.13761 -0.00001 0.00107 -0.01196 -0.01087 3.13470 D14 0.00020 0.00009 0.00046 0.00510 0.00554 0.00574 D15 3.12454 -0.00027 -0.00266 0.00649 0.00392 3.12846 D16 -0.01297 -0.00036 -0.00198 -0.01185 -0.01392 -0.02689 D17 0.00304 -0.00017 0.00009 -0.03087 -0.03071 -0.02767 D18 3.14055 -0.00004 -0.00047 -0.01264 -0.01318 3.12738 D19 3.10695 -0.00004 -0.00017 -0.00047 -0.00062 3.10633 D20 -0.02528 -0.00012 -0.00067 -0.00193 -0.00263 -0.02791 D21 3.00409 0.00054 0.00320 0.01535 0.01862 3.02271 D22 0.03812 0.00030 0.00143 -0.00208 -0.00070 0.03743 D23 -0.14623 0.00066 0.00387 0.01675 0.02067 -0.12556 D24 -3.11219 0.00042 0.00211 -0.00068 0.00136 -3.11084 D25 0.21689 -0.00039 -0.00175 -0.01479 -0.01653 0.20036 D26 2.30768 -0.00020 -0.00071 -0.01448 -0.01517 2.29251 D27 -1.87799 -0.00041 -0.00162 -0.01551 -0.01711 -1.89511 D28 -3.09443 0.00008 0.00009 0.00323 0.00330 -3.09113 D29 -1.00364 0.00027 0.00114 0.00354 0.00466 -0.99899 D30 1.09387 0.00006 0.00022 0.00251 0.00271 1.09658 D31 -0.86044 0.00110 0.00492 0.02162 0.02651 -0.83393 D32 1.23959 0.00025 0.00184 0.01543 0.01726 1.25685 D33 -2.94698 0.00025 0.00186 0.01555 0.01739 -2.92959 D34 2.45049 0.00063 0.00311 0.00358 0.00670 2.45718 D35 -1.73267 -0.00022 0.00003 -0.00260 -0.00255 -1.73522 D36 0.36394 -0.00022 0.00005 -0.00249 -0.00242 0.36152 Item Value Threshold Converged? Maximum Force 0.035290 0.000450 NO RMS Force 0.005582 0.000300 NO Maximum Displacement 0.150806 0.001800 NO RMS Displacement 0.032323 0.001200 NO Predicted change in Energy=-5.271669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001426 -0.057459 -0.005710 2 8 0 1.280784 0.621346 0.006786 3 6 0 2.447187 -0.045085 -0.016436 4 6 0 3.607794 0.663682 -0.010804 5 6 0 4.753893 -0.114000 -0.019629 6 7 0 6.003997 0.361882 -0.055008 7 6 0 7.155146 -0.518678 0.085538 8 1 0 6.833108 -1.555482 0.008800 9 1 0 7.885744 -0.316724 -0.700541 10 1 0 7.641756 -0.371980 1.054915 11 6 0 6.265930 1.796268 -0.041669 12 1 0 5.631479 2.296620 -0.769736 13 1 0 6.060365 2.225450 0.942458 14 1 0 7.312956 1.964327 -0.292074 15 1 0 4.728632 -1.206748 -0.004604 16 8 0 2.368333 -1.403236 -0.059653 17 1 0 1.466345 -1.732065 -0.044226 18 6 0 -1.076378 1.001941 0.033067 19 1 0 -2.056906 0.522177 0.024974 20 1 0 -0.994878 1.605190 0.938247 21 1 0 -1.006339 1.658945 -0.834854 22 1 0 -0.078258 -0.657831 -0.916984 23 1 0 -0.067978 -0.710848 0.869034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448340 0.000000 3 C 2.445815 1.343564 0.000000 4 C 3.677766 2.327462 1.359924 0.000000 5 C 4.752824 3.550200 2.307738 1.385067 0.000000 6 N 6.017402 4.730738 3.580225 2.415538 1.338086 7 C 7.169153 5.984478 4.732818 3.740449 2.437383 8 H 6.994009 5.963798 4.638776 3.915064 2.530180 9 H 7.919121 6.708635 5.488141 4.442723 3.211421 10 H 7.720005 6.522824 5.313963 4.298976 3.092078 11 C 6.533116 5.121960 4.239578 2.889531 2.436363 12 H 6.150034 4.726318 4.023775 2.708831 2.672809 13 H 6.543809 5.127672 4.373770 3.059891 2.847017 14 H 7.591317 6.187084 5.271568 3.936879 3.307941 15 H 4.864909 3.902526 2.560194 2.180556 1.093143 16 O 2.723283 2.299154 1.361124 2.410560 2.711942 17 H 2.225259 2.361266 1.951595 3.213491 3.664248 18 C 1.511785 2.387835 3.676169 4.696574 5.936342 19 H 2.138610 3.339213 4.539863 5.666581 6.840592 20 H 2.155940 2.648434 3.934798 4.792883 6.076307 21 H 2.156180 2.648755 3.937050 4.791642 6.081793 22 H 1.094174 2.082461 2.750330 4.019271 4.944764 23 H 1.094035 2.082636 2.748336 4.021785 4.939271 6 7 8 9 10 6 N 0.000000 7 C 1.456119 0.000000 8 H 2.089924 1.088375 0.000000 9 H 2.101949 1.092008 1.773620 0.000000 10 H 2.110151 1.094532 1.774526 1.773192 0.000000 11 C 1.458167 2.483115 3.399775 2.742744 2.792256 12 H 2.095904 3.313451 4.109589 3.451965 3.806834 13 H 2.114474 3.076214 3.970428 3.534700 3.043039 14 H 2.082643 2.516507 3.565086 2.387075 2.716767 15 H 2.022300 2.523793 2.133217 3.353182 3.210250 16 O 4.041499 4.870020 4.467895 5.659776 5.487689 17 H 4.997501 5.818212 5.369929 6.606256 6.418227 18 C 7.109791 8.370962 8.312699 9.088272 8.884688 19 H 8.062893 9.270865 9.129583 10.004320 9.794097 20 H 7.177507 8.465270 8.493002 9.232812 8.860826 21 H 7.171844 8.496999 8.514765 9.109909 9.082149 22 H 6.227090 7.303872 7.030636 7.974242 7.972999 23 H 6.234861 7.268034 7.005598 8.116686 7.719416 11 12 13 14 15 11 C 0.000000 12 H 1.087640 0.000000 13 H 1.093142 1.766527 0.000000 14 H 1.089591 1.779310 1.777988 0.000000 15 H 3.373835 3.697857 3.801371 4.100864 0.000000 16 O 5.042659 4.984102 5.272825 5.986969 2.369103 17 H 5.956942 5.839949 6.143329 6.921532 3.304549 18 C 7.385528 6.878665 7.297743 8.450611 6.211108 19 H 8.420057 7.930415 8.344639 9.485496 7.002398 20 H 7.329125 6.877782 7.082456 8.406115 6.446280 21 H 7.316686 6.668696 7.308767 8.342574 6.464627 22 H 6.858390 6.430519 7.032320 7.867419 4.923408 23 H 6.872657 6.649380 6.795869 7.936178 4.900677 16 17 18 19 20 16 O 0.000000 17 H 0.960182 0.000000 18 C 4.202321 3.734462 0.000000 19 H 4.826709 4.183264 1.091639 0.000000 20 H 4.621430 4.261472 1.090827 1.770562 0.000000 21 H 4.622369 4.270621 1.090801 1.770660 1.773953 22 H 2.697490 2.074002 2.157240 2.488926 3.066486 23 H 2.697679 2.056958 2.156237 2.487694 2.495589 21 22 23 21 H 0.000000 22 H 2.497104 0.000000 23 H 3.065889 1.786834 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.250302 0.246445 0.000741 2 8 0 1.966629 -0.424155 0.013697 3 6 0 0.804520 0.249665 -0.011457 4 6 0 -0.360593 -0.451667 -0.005238 5 6 0 -1.501698 0.333298 -0.016186 6 7 0 -2.754793 -0.134658 -0.051458 7 6 0 -3.900380 0.753489 0.086773 8 1 0 -3.571683 1.788074 0.008335 9 1 0 -4.631781 0.554762 -0.699382 10 1 0 -4.388498 0.611679 1.056119 11 6 0 -3.025887 -1.567316 -0.035654 12 1 0 -2.394208 -2.073042 -0.762417 13 1 0 -2.823656 -1.995995 0.949382 14 1 0 -4.073814 -1.729146 -0.286391 15 1 0 -1.469469 1.425888 -0.003145 16 8 0 0.892069 1.607203 -0.057111 17 1 0 1.796129 1.930295 -0.041735 18 6 0 4.321296 -0.819742 0.042115 19 1 0 5.304873 -0.346263 0.033743 20 1 0 4.235404 -1.420797 0.948348 21 1 0 4.247585 -1.477875 -0.824645 22 1 0 3.334365 0.844624 -0.911581 23 1 0 3.323353 0.900981 0.874330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9594291 0.4840993 0.4362889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8371961704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.40D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000489 0.000053 -0.001054 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9795747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1095 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1621 511. Error on total polarization charges = 0.01634 SCF Done: E(RB3LYP) = -479.828907820 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002856195 -0.000005491 -0.000099706 2 8 -0.004439952 -0.000006876 0.000584965 3 6 0.000880431 -0.002723376 -0.001506786 4 6 0.006635836 0.005592337 0.000058572 5 6 -0.003037476 -0.000700474 -0.000911334 6 7 -0.000323982 -0.000389518 0.001716253 7 6 -0.000118265 -0.000104571 -0.000495927 8 1 -0.000066237 -0.000090980 0.000170043 9 1 -0.000059084 0.000025780 -0.000071256 10 1 0.000018422 0.000201360 -0.000046749 11 6 0.001017850 0.000803571 -0.000870186 12 1 -0.000647323 -0.000035111 0.000524157 13 1 0.000079855 -0.000064219 0.000099904 14 1 -0.000103477 -0.000252471 0.000027887 15 1 0.001740354 -0.000873755 0.000462959 16 8 0.002898014 0.000859878 -0.000041012 17 1 -0.005788230 -0.002176126 0.000274235 18 6 -0.000933078 0.000194468 0.000074910 19 1 -0.000104026 0.000028691 -0.000015992 20 1 0.000157608 -0.000065993 -0.000053041 21 1 0.000168600 -0.000087557 0.000022748 22 1 -0.000362894 -0.000037911 -0.000182073 23 1 -0.000469141 -0.000091656 0.000277430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635836 RMS 0.001634184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006570972 RMS 0.001232119 Search for a local minimum. Step number 3 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.19D-03 DEPred=-5.27D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2701D-01 Trust test= 7.95D-01 RLast= 1.76D-01 DXMaxT set to 5.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00583 0.00946 0.00968 0.01111 Eigenvalues --- 0.01316 0.01391 0.01484 0.02178 0.02461 Eigenvalues --- 0.02503 0.02569 0.05482 0.05694 0.05872 Eigenvalues --- 0.05875 0.07430 0.07460 0.07538 0.07635 Eigenvalues --- 0.11106 0.13556 0.15767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16441 0.22019 0.22042 Eigenvalues --- 0.23903 0.24701 0.24835 0.25000 0.25387 Eigenvalues --- 0.27362 0.30897 0.31237 0.34197 0.34275 Eigenvalues --- 0.34559 0.34572 0.34608 0.34609 0.34638 Eigenvalues --- 0.34645 0.34649 0.35009 0.35016 0.35473 Eigenvalues --- 0.37436 0.37636 0.39015 0.39463 0.47069 Eigenvalues --- 0.52043 0.54375 0.56885 RFO step: Lambda=-5.82229071D-04 EMin= 3.68736743D-03 Quartic linear search produced a step of -0.06398. Iteration 1 RMS(Cart)= 0.03062814 RMS(Int)= 0.00036867 Iteration 2 RMS(Cart)= 0.00082676 RMS(Int)= 0.00007549 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73697 -0.00109 0.00033 -0.00289 -0.00256 2.73441 R2 2.85686 0.00053 0.00009 0.00144 0.00153 2.85839 R3 2.06769 0.00020 -0.00017 0.00081 0.00064 2.06833 R4 2.06743 0.00031 -0.00015 0.00109 0.00093 2.06836 R5 2.53897 0.00265 0.00047 0.00381 0.00429 2.54325 R6 2.56988 0.00657 0.00312 0.01022 0.01334 2.58322 R7 2.57215 0.00148 0.00728 -0.00777 -0.00048 2.57167 R8 2.61740 -0.00047 -0.00107 0.00083 -0.00024 2.61715 R9 2.52862 -0.00016 0.00001 -0.00035 -0.00034 2.52827 R10 2.06574 0.00084 -0.00021 0.00267 0.00246 2.06820 R11 2.75167 -0.00026 -0.00010 -0.00054 -0.00064 2.75103 R12 2.75554 0.00053 -0.00020 0.00165 0.00144 2.75698 R13 2.05673 0.00008 -0.00001 0.00023 0.00023 2.05696 R14 2.06360 0.00002 0.00001 0.00005 0.00006 2.06366 R15 2.06837 -0.00001 0.00001 -0.00004 -0.00003 2.06834 R16 2.05534 0.00001 0.00023 -0.00032 -0.00009 2.05525 R17 2.06574 0.00006 0.00010 -0.00002 0.00008 2.06582 R18 2.05903 -0.00015 -0.00006 -0.00029 -0.00035 2.05868 R19 1.81448 0.00618 0.00413 0.00767 0.01180 1.82628 R20 2.06290 0.00009 0.00003 0.00018 0.00022 2.06312 R21 2.06136 -0.00007 0.00006 -0.00028 -0.00022 2.06114 R22 2.06131 -0.00007 0.00006 -0.00029 -0.00023 2.06109 A1 1.87664 0.00022 0.00027 0.00072 0.00100 1.87765 A2 1.90570 0.00014 -0.00005 0.00217 0.00212 1.90782 A3 1.90609 0.00023 -0.00007 0.00290 0.00284 1.90893 A4 1.93259 -0.00032 0.00039 -0.00358 -0.00320 1.92939 A5 1.93134 -0.00042 0.00048 -0.00441 -0.00393 1.92740 A6 1.91090 0.00017 -0.00101 0.00232 0.00130 1.91221 A7 2.13439 -0.00192 -0.00312 -0.00198 -0.00510 2.12929 A8 2.07409 0.00176 -0.00126 0.01045 0.00885 2.08294 A9 2.03218 -0.00442 0.00132 -0.01944 -0.01845 2.01373 A10 2.17684 0.00267 -0.00005 0.00953 0.00915 2.18598 A11 1.99713 -0.00147 0.00101 -0.00815 -0.00714 1.98999 A12 2.18162 -0.00131 0.00042 -0.00682 -0.00640 2.17522 A13 2.14369 0.00247 -0.00178 0.01738 0.01560 2.15928 A14 1.95786 -0.00116 0.00135 -0.01054 -0.00919 1.94867 A15 2.11877 -0.00000 -0.00037 0.00157 0.00111 2.11988 A16 2.11463 0.00029 -0.00035 0.00266 0.00222 2.11685 A17 2.03978 -0.00024 0.00055 -0.00079 -0.00033 2.03945 A18 1.91278 0.00006 -0.00004 0.00067 0.00063 1.91341 A19 1.92580 -0.00011 -0.00009 -0.00052 -0.00061 1.92519 A20 1.93468 -0.00018 0.00006 -0.00146 -0.00140 1.93327 A21 1.90010 0.00010 -0.00000 0.00109 0.00109 1.90119 A22 1.89829 0.00007 -0.00004 0.00060 0.00056 1.89885 A23 1.89157 0.00006 0.00011 -0.00033 -0.00022 1.89136 A24 1.91944 -0.00014 0.00022 -0.00113 -0.00091 1.91853 A25 1.93978 -0.00015 0.00025 -0.00228 -0.00204 1.93774 A26 1.89889 -0.00015 0.00016 -0.00039 -0.00022 1.89867 A27 1.88844 -0.00013 0.00023 -0.00279 -0.00256 1.88588 A28 1.91319 0.00048 -0.00067 0.00595 0.00528 1.91847 A29 1.90397 0.00011 -0.00022 0.00080 0.00058 1.90455 A30 1.97755 0.00011 0.00166 -0.00400 -0.00234 1.97521 A31 1.90943 0.00019 0.00028 0.00112 0.00140 1.91084 A32 1.93430 -0.00021 0.00009 -0.00159 -0.00150 1.93280 A33 1.93467 -0.00024 0.00007 -0.00183 -0.00176 1.93291 A34 1.89263 0.00006 -0.00014 0.00108 0.00094 1.89357 A35 1.89282 0.00006 -0.00016 0.00098 0.00082 1.89364 A36 1.89903 0.00014 -0.00016 0.00035 0.00019 1.89921 D1 3.13787 -0.00002 0.00016 -0.00034 -0.00017 3.13770 D2 -1.04757 -0.00019 0.00076 -0.00298 -0.00222 -1.04980 D3 1.04141 0.00023 -0.00053 0.00289 0.00235 1.04376 D4 -3.14134 -0.00002 -0.00000 -0.00053 -0.00053 3.14131 D5 -1.05526 0.00005 0.00006 0.00053 0.00059 -1.05467 D6 1.05531 -0.00007 -0.00003 -0.00132 -0.00136 1.05396 D7 1.06122 -0.00015 -0.00033 -0.00155 -0.00188 1.05934 D8 -3.13589 -0.00008 -0.00027 -0.00049 -0.00075 -3.13664 D9 -1.02531 -0.00020 -0.00036 -0.00234 -0.00270 -1.02801 D10 -1.06096 0.00014 0.00036 0.00091 0.00126 -1.05970 D11 1.02512 0.00022 0.00042 0.00197 0.00239 1.02751 D12 3.13569 0.00010 0.00033 0.00012 0.00044 3.13613 D13 3.13470 0.00040 0.00070 0.02324 0.02379 -3.12469 D14 0.00574 -0.00034 -0.00035 -0.02165 -0.02186 -0.01613 D15 3.12846 -0.00084 -0.00025 -0.05509 -0.05557 3.07289 D16 -0.02689 -0.00009 0.00089 -0.00640 -0.00527 -0.03216 D17 -0.02767 0.00024 0.00196 -0.02343 -0.02159 -0.04926 D18 3.12738 -0.00053 0.00084 -0.07127 -0.07030 3.05707 D19 3.10633 -0.00017 0.00004 -0.00609 -0.00604 3.10029 D20 -0.02791 -0.00023 0.00017 -0.00921 -0.00906 -0.03697 D21 3.02271 0.00041 -0.00119 0.02535 0.02417 3.04688 D22 0.03743 0.00011 0.00004 -0.00122 -0.00118 0.03625 D23 -0.12556 0.00048 -0.00132 0.02828 0.02696 -0.09859 D24 -3.11084 0.00018 -0.00009 0.00171 0.00161 -3.10922 D25 0.20036 -0.00032 0.00106 -0.02767 -0.02661 0.17376 D26 2.29251 -0.00022 0.00097 -0.02622 -0.02525 2.26726 D27 -1.89511 -0.00033 0.00109 -0.02792 -0.02682 -1.92193 D28 -3.09113 0.00001 -0.00021 -0.00190 -0.00212 -3.09325 D29 -0.99899 0.00010 -0.00030 -0.00045 -0.00076 -0.99975 D30 1.09658 -0.00001 -0.00017 -0.00216 -0.00233 1.09425 D31 -0.83393 0.00070 -0.00170 0.04870 0.04700 -0.78693 D32 1.25685 0.00035 -0.00110 0.04302 0.04192 1.29877 D33 -2.92959 0.00029 -0.00111 0.04234 0.04123 -2.88836 D34 2.45718 0.00040 -0.00043 0.02309 0.02266 2.47985 D35 -1.73522 0.00005 0.00016 0.01741 0.01757 -1.71764 D36 0.36152 -0.00001 0.00015 0.01674 0.01689 0.37841 Item Value Threshold Converged? Maximum Force 0.006571 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.102250 0.001800 NO RMS Displacement 0.030660 0.001200 NO Predicted change in Energy=-3.006415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005971 -0.059235 -0.017797 2 8 0 1.276426 0.633379 -0.017815 3 6 0 2.448320 -0.026277 -0.070545 4 6 0 3.617320 0.681925 -0.047519 5 6 0 4.754526 -0.108047 -0.019992 6 7 0 6.007157 0.361543 -0.039782 7 6 0 7.152997 -0.524046 0.108826 8 1 0 6.824331 -1.560123 0.050985 9 1 0 7.880733 -0.338444 -0.683955 10 1 0 7.645095 -0.363494 1.073206 11 6 0 6.278902 1.794913 -0.048661 12 1 0 5.628231 2.291054 -0.765131 13 1 0 6.096869 2.234708 0.935461 14 1 0 7.321398 1.952648 -0.322752 15 1 0 4.733811 -1.201668 0.016999 16 8 0 2.352751 -1.383380 -0.103671 17 1 0 1.442562 -1.702141 -0.040977 18 6 0 -1.084513 0.986506 0.054427 19 1 0 -2.059872 0.495997 0.055966 20 1 0 -0.993070 1.577589 0.966515 21 1 0 -1.035269 1.656083 -0.805123 22 1 0 -0.085788 -0.647081 -0.936478 23 1 0 -0.044750 -0.724716 0.849702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446987 0.000000 3 C 2.443141 1.345832 0.000000 4 C 3.686739 2.341586 1.366983 0.000000 5 C 4.748807 3.556248 2.308209 1.384937 0.000000 6 N 6.015960 4.738586 3.580038 2.411229 1.337905 7 C 7.163244 5.990806 4.734335 3.738959 2.437685 8 H 6.981937 5.966192 4.638635 3.914257 2.529359 9 H 7.907820 6.708582 5.475841 4.429774 3.204232 10 H 7.722634 6.537892 5.331825 4.309512 3.100923 11 C 6.541291 5.135648 4.241530 2.884920 2.438401 12 H 6.139396 4.716416 3.995536 2.673580 2.659751 13 H 6.577987 5.168139 4.408629 3.086349 2.864136 14 H 7.593164 6.194768 5.265609 3.925644 3.305595 15 H 4.864035 3.914349 2.571513 2.190579 1.094443 16 O 2.695943 2.287612 1.360867 2.422349 2.720662 17 H 2.182538 2.341536 1.954723 3.226977 3.675688 18 C 1.512595 2.388294 3.677262 4.712791 5.941209 19 H 2.140428 3.339940 4.540107 5.681179 6.841540 20 H 2.155492 2.647838 3.935867 4.804808 6.070373 21 H 2.155546 2.647585 3.937681 4.813474 6.103303 22 H 1.094512 2.083062 2.748989 4.033548 4.955718 23 H 1.094529 2.083870 2.747738 4.024226 4.916269 6 7 8 9 10 6 N 0.000000 7 C 1.455781 0.000000 8 H 2.090170 1.088496 0.000000 9 H 2.101244 1.092040 1.774435 0.000000 10 H 2.108853 1.094516 1.774968 1.773067 0.000000 11 C 1.458929 2.483226 3.400543 2.742385 2.789944 12 H 2.095884 3.318659 4.114397 3.463324 3.807079 13 H 2.113740 3.067483 3.963868 3.525024 3.027645 14 H 2.083007 2.519649 3.567396 2.385881 2.723599 15 H 2.016994 2.513974 2.121302 3.337606 3.208377 16 O 4.050127 4.881185 4.477744 5.655724 5.516712 17 H 5.009423 5.832616 5.384428 6.612347 6.442421 18 C 7.119778 8.375040 8.308739 9.092653 8.891933 19 H 8.068718 9.269317 9.119031 10.002971 9.795912 20 H 7.175973 8.456412 8.473205 9.227114 8.854213 21 H 7.201205 8.522673 8.535234 9.137172 9.107993 22 H 6.240622 7.314902 7.039778 7.976496 7.992859 23 H 6.212626 7.238558 6.965639 8.081744 7.701568 11 12 13 14 15 11 C 0.000000 12 H 1.087593 0.000000 13 H 1.093184 1.764882 0.000000 14 H 1.089405 1.782423 1.778237 0.000000 15 H 3.372109 3.689285 3.809223 4.093989 0.000000 16 O 5.051657 4.966666 5.309311 5.988701 2.391031 17 H 5.968218 5.830080 6.173717 6.928029 3.329587 18 C 7.408376 6.887268 7.342103 8.469653 6.216301 19 H 8.439982 7.937466 8.386242 9.501236 7.002694 20 H 7.345706 6.881080 7.120394 8.422188 6.436072 21 H 7.354496 6.693805 7.364226 8.375829 6.490370 22 H 6.874651 6.427442 7.073479 7.874113 4.944210 23 H 6.866160 6.624596 6.817993 7.924838 4.873963 16 17 18 19 20 16 O 0.000000 17 H 0.966427 0.000000 18 C 4.178054 3.691075 0.000000 19 H 4.798832 4.136213 1.091754 0.000000 20 H 4.594253 4.207609 1.090709 1.771160 0.000000 21 H 4.605328 4.242786 1.090681 1.771182 1.773877 22 H 2.679958 2.061777 2.155911 2.487686 3.064915 23 H 2.662849 1.990167 2.154496 2.486137 2.492703 21 22 23 21 H 0.000000 22 H 2.494661 0.000000 23 H 3.063948 1.788337 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.245638 0.249650 0.005990 2 8 0 1.970235 -0.433787 0.000421 3 6 0 0.803269 0.234454 -0.053492 4 6 0 -0.370858 -0.465371 -0.035789 5 6 0 -1.502419 0.332690 -0.008956 6 7 0 -2.758339 -0.127798 -0.033574 7 6 0 -3.898176 0.765573 0.114607 8 1 0 -3.561904 1.799425 0.060801 9 1 0 -4.625057 0.587611 -0.680708 10 1 0 -4.394057 0.605668 1.077155 11 6 0 -3.040370 -1.559140 -0.047537 12 1 0 -2.391328 -2.057796 -0.763739 13 1 0 -2.864203 -2.003199 0.935737 14 1 0 -4.083220 -1.708531 -0.324936 15 1 0 -1.473933 1.426017 0.031408 16 8 0 0.908695 1.590927 -0.082242 17 1 0 1.820980 1.902929 -0.016110 18 6 0 4.328364 -0.804135 0.078005 19 1 0 5.307221 -0.320676 0.083681 20 1 0 4.230171 -1.397290 0.988044 21 1 0 4.276655 -1.470747 -0.783702 22 1 0 3.344141 0.839586 -0.910650 23 1 0 3.298772 0.912132 0.875639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9914449 0.4827197 0.4357371 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7250077708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.43D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000173 0.000637 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9687627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1170 323. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1610 392. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -479.829094941 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373067 0.000766592 -0.000927006 2 8 -0.002024655 0.001892076 -0.001059048 3 6 0.001297253 -0.001646138 0.005424694 4 6 -0.001109079 0.000759446 -0.001532369 5 6 -0.001190359 -0.000595881 -0.001870412 6 7 0.000409627 0.000167184 0.000988724 7 6 -0.000108694 0.000211698 0.000278406 8 1 0.000009165 0.000019596 0.000150055 9 1 -0.000021460 -0.000074482 -0.000117753 10 1 0.000153351 0.000053162 -0.000084611 11 6 0.000439847 0.000137621 -0.000789038 12 1 -0.000206827 -0.000166920 0.000297113 13 1 0.000293127 -0.000051175 0.000311643 14 1 -0.000049586 -0.000036042 -0.000081167 15 1 -0.000006255 0.000043098 0.000532999 16 8 0.000995818 -0.001720427 -0.001923905 17 1 0.000514741 -0.000055669 -0.000201193 18 6 -0.000468874 0.000196974 0.000213335 19 1 0.000072820 0.000002628 -0.000001808 20 1 0.000011622 0.000045527 -0.000012795 21 1 0.000063945 -0.000013009 -0.000011148 22 1 -0.000106254 0.000009476 0.000117598 23 1 -0.000342340 0.000054666 0.000297686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005424694 RMS 0.000983560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681246 RMS 0.000773851 Search for a local minimum. Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.87D-04 DEPred=-3.01D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.8632D-01 4.3776D-01 Trust test= 6.22D-01 RLast= 1.46D-01 DXMaxT set to 5.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00583 0.00662 0.00951 0.01111 Eigenvalues --- 0.01258 0.01451 0.02143 0.02242 0.02457 Eigenvalues --- 0.02538 0.02897 0.05486 0.05711 0.05868 Eigenvalues --- 0.05907 0.07438 0.07479 0.07536 0.07596 Eigenvalues --- 0.10910 0.13538 0.15112 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16355 0.21853 0.22026 Eigenvalues --- 0.23435 0.24792 0.24892 0.25015 0.26179 Eigenvalues --- 0.30736 0.30923 0.34045 0.34275 0.34375 Eigenvalues --- 0.34562 0.34575 0.34608 0.34609 0.34638 Eigenvalues --- 0.34648 0.34988 0.35013 0.35071 0.35489 Eigenvalues --- 0.37427 0.37627 0.39380 0.40040 0.49082 Eigenvalues --- 0.52059 0.53697 0.57382 RFO step: Lambda=-5.41725163D-04 EMin= 3.56253246D-03 Quartic linear search produced a step of -0.27661. Iteration 1 RMS(Cart)= 0.04747036 RMS(Int)= 0.00135791 Iteration 2 RMS(Cart)= 0.00188187 RMS(Int)= 0.00026090 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00026089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73441 -0.00100 0.00071 -0.00489 -0.00418 2.73023 R2 2.85839 0.00037 -0.00042 0.00265 0.00223 2.86062 R3 2.06833 -0.00009 -0.00018 0.00077 0.00060 2.06893 R4 2.06836 0.00023 -0.00026 0.00176 0.00150 2.06986 R5 2.54325 0.00259 -0.00119 0.00793 0.00675 2.55000 R6 2.58322 -0.00093 -0.00369 0.01117 0.00748 2.59070 R7 2.57167 0.00172 0.00013 -0.00417 -0.00404 2.56763 R8 2.61715 -0.00013 0.00007 0.00062 0.00068 2.61784 R9 2.52827 0.00096 0.00009 0.00058 0.00067 2.52895 R10 2.06820 -0.00003 -0.00068 0.00344 0.00276 2.07095 R11 2.75103 -0.00010 0.00018 -0.00097 -0.00079 2.75023 R12 2.75698 0.00001 -0.00040 0.00202 0.00163 2.75860 R13 2.05696 -0.00004 -0.00006 0.00022 0.00015 2.05711 R14 2.06366 0.00006 -0.00002 0.00020 0.00018 2.06384 R15 2.06834 0.00000 0.00001 -0.00004 -0.00003 2.06830 R16 2.05525 -0.00014 0.00002 -0.00060 -0.00057 2.05468 R17 2.06582 0.00022 -0.00002 0.00042 0.00039 2.06621 R18 2.05868 -0.00004 0.00010 -0.00045 -0.00035 2.05833 R19 1.82628 -0.00048 -0.00326 0.00961 0.00635 1.83263 R20 2.06312 -0.00006 -0.00006 0.00013 0.00007 2.06319 R21 2.06114 0.00001 0.00006 -0.00031 -0.00025 2.06089 R22 2.06109 -0.00001 0.00006 -0.00035 -0.00029 2.06080 A1 1.87765 -0.00001 -0.00028 0.00114 0.00087 1.87852 A2 1.90782 0.00010 -0.00059 0.00404 0.00345 1.91127 A3 1.90893 0.00019 -0.00078 0.00459 0.00380 1.91273 A4 1.92939 -0.00001 0.00088 -0.00451 -0.00363 1.92575 A5 1.92740 -0.00037 0.00109 -0.00782 -0.00674 1.92067 A6 1.91221 0.00011 -0.00036 0.00273 0.00234 1.91455 A7 2.12929 0.00178 0.00141 0.00117 0.00258 2.13187 A8 2.08294 -0.00257 -0.00245 0.00831 0.00445 2.08739 A9 2.01373 0.00368 0.00510 -0.01455 -0.01084 2.00289 A10 2.18598 -0.00102 -0.00253 0.00892 0.00497 2.19096 A11 1.98999 -0.00135 0.00197 -0.01479 -0.01282 1.97717 A12 2.17522 0.00037 0.00177 -0.00792 -0.00618 2.16904 A13 2.15928 -0.00019 -0.00431 0.02142 0.01707 2.17636 A14 1.94867 -0.00018 0.00254 -0.01344 -0.01093 1.93774 A15 2.11988 0.00009 -0.00031 0.00197 0.00154 2.12142 A16 2.11685 0.00056 -0.00061 0.00467 0.00394 2.12079 A17 2.03945 -0.00063 0.00009 -0.00239 -0.00242 2.03702 A18 1.91341 0.00003 -0.00017 0.00095 0.00078 1.91418 A19 1.92519 -0.00006 0.00017 -0.00103 -0.00086 1.92433 A20 1.93327 0.00012 0.00039 -0.00136 -0.00098 1.93230 A21 1.90119 0.00000 -0.00030 0.00138 0.00108 1.90227 A22 1.89885 -0.00004 -0.00015 0.00073 0.00058 1.89942 A23 1.89136 -0.00005 0.00006 -0.00062 -0.00056 1.89080 A24 1.91853 -0.00017 0.00025 -0.00191 -0.00166 1.91686 A25 1.93774 -0.00011 0.00056 -0.00340 -0.00284 1.93490 A26 1.89867 0.00002 0.00006 -0.00034 -0.00028 1.89838 A27 1.88588 0.00013 0.00071 -0.00293 -0.00223 1.88365 A28 1.91847 0.00018 -0.00146 0.00831 0.00685 1.92532 A29 1.90455 -0.00004 -0.00016 0.00043 0.00027 1.90482 A30 1.97521 0.00044 0.00065 -0.00397 -0.00332 1.97189 A31 1.91084 -0.00005 -0.00039 0.00149 0.00111 1.91194 A32 1.93280 0.00004 0.00041 -0.00181 -0.00139 1.93141 A33 1.93291 -0.00009 0.00049 -0.00277 -0.00228 1.93063 A34 1.89357 0.00002 -0.00026 0.00150 0.00125 1.89482 A35 1.89364 0.00006 -0.00023 0.00138 0.00115 1.89479 A36 1.89921 0.00001 -0.00005 0.00034 0.00029 1.89950 D1 3.13770 -0.00003 0.00005 0.00440 0.00444 -3.14105 D2 -1.04980 0.00001 0.00062 0.00194 0.00255 -1.04725 D3 1.04376 0.00031 -0.00065 0.01052 0.00987 1.05364 D4 3.14131 0.00003 0.00015 0.00020 0.00035 -3.14152 D5 -1.05467 0.00005 -0.00016 0.00189 0.00173 -1.05294 D6 1.05396 0.00004 0.00037 -0.00073 -0.00035 1.05360 D7 1.05934 -0.00009 0.00052 -0.00280 -0.00227 1.05707 D8 -3.13664 -0.00006 0.00021 -0.00111 -0.00090 -3.13754 D9 -1.02801 -0.00008 0.00075 -0.00373 -0.00298 -1.03099 D10 -1.05970 0.00003 -0.00035 0.00198 0.00163 -1.05807 D11 1.02751 0.00006 -0.00066 0.00367 0.00300 1.03051 D12 3.13613 0.00004 -0.00012 0.00105 0.00092 3.13705 D13 -3.12469 -0.00166 -0.00658 -0.04866 -0.05500 3.10350 D14 -0.01613 0.00115 0.00605 0.03556 0.04137 0.02525 D15 3.07289 0.00130 0.01537 -0.00516 0.01053 3.08341 D16 -0.03216 -0.00191 0.00146 -0.09786 -0.09671 -0.12887 D17 -0.04926 -0.00136 0.00597 -0.07432 -0.06816 -0.11743 D18 3.05707 0.00162 0.01945 0.01552 0.03478 3.09185 D19 3.10029 -0.00029 0.00167 -0.01493 -0.01318 3.08711 D20 -0.03697 -0.00078 0.00250 -0.03192 -0.02949 -0.06645 D21 3.04688 -0.00031 -0.00669 0.02446 0.01784 3.06472 D22 0.03625 -0.00043 0.00033 -0.01486 -0.01452 0.02173 D23 -0.09859 0.00013 -0.00746 0.03973 0.03227 -0.06633 D24 -3.10922 0.00001 -0.00045 0.00042 -0.00010 -3.10932 D25 0.17376 -0.00022 0.00736 -0.04593 -0.03855 0.13521 D26 2.26726 -0.00024 0.00698 -0.04426 -0.03726 2.23000 D27 -1.92193 -0.00026 0.00742 -0.04659 -0.03915 -1.96108 D28 -3.09325 -0.00002 0.00059 -0.00779 -0.00722 -3.10048 D29 -0.99975 -0.00004 0.00021 -0.00613 -0.00594 -1.00568 D30 1.09425 -0.00006 0.00065 -0.00845 -0.00782 1.08642 D31 -0.78693 0.00039 -0.01300 0.07943 0.06643 -0.72050 D32 1.29877 0.00036 -0.01159 0.07240 0.06080 1.35957 D33 -2.88836 0.00026 -0.01141 0.07062 0.05922 -2.82914 D34 2.47985 0.00022 -0.00627 0.04157 0.03530 2.51514 D35 -1.71764 0.00020 -0.00486 0.03453 0.02967 -1.68797 D36 0.37841 0.00010 -0.00467 0.03276 0.02809 0.40650 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.167090 0.001800 NO RMS Displacement 0.047142 0.001200 NO Predicted change in Energy=-3.154033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006105 -0.061249 -0.026096 2 8 0 1.271326 0.633804 0.032935 3 6 0 2.451705 -0.018567 -0.011785 4 6 0 3.621437 0.696272 0.002798 5 6 0 4.751964 -0.103980 0.026443 6 7 0 6.005924 0.361537 -0.016231 7 6 0 7.152416 -0.526404 0.107015 8 1 0 6.817252 -1.561986 0.091748 9 1 0 7.846274 -0.365160 -0.720828 10 1 0 7.686120 -0.341637 1.044537 11 6 0 6.287064 1.793123 -0.066300 12 1 0 5.588743 2.282752 -0.740698 13 1 0 6.174573 2.246826 0.922137 14 1 0 7.310104 1.937526 -0.411172 15 1 0 4.740698 -1.197795 0.093107 16 8 0 2.351881 -1.366872 -0.146909 17 1 0 1.438167 -1.686608 -0.088792 18 6 0 -1.091923 0.978161 0.047895 19 1 0 -2.065111 0.485075 0.005729 20 1 0 -1.027558 1.540207 0.980267 21 1 0 -1.018834 1.674145 -0.788474 22 1 0 -0.060944 -0.619364 -0.965596 23 1 0 -0.073243 -0.752113 0.820160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444773 0.000000 3 C 2.446015 1.349401 0.000000 4 C 3.693955 2.351134 1.370941 0.000000 5 C 4.746342 3.557978 2.302161 1.385299 0.000000 6 N 6.014705 4.742674 3.574488 2.407943 1.338261 7 C 7.162671 5.994897 4.729556 3.738130 2.438669 8 H 6.975516 5.965085 4.631507 3.914189 2.528924 9 H 7.876755 6.692983 5.451994 4.415826 3.193960 10 H 7.759350 6.566917 5.349700 4.322514 3.114847 11 C 6.549104 5.148931 4.242071 2.883301 2.442158 12 H 6.096790 4.685896 3.958331 2.634387 2.642952 13 H 6.654048 5.237781 4.456900 3.125365 2.890048 14 H 7.582334 6.193848 5.252604 3.913866 3.302020 15 H 4.870556 3.923635 2.577026 2.201906 1.095902 16 O 2.687362 2.280932 1.358731 2.427086 2.717598 17 H 2.167146 2.329585 1.953344 3.233137 3.674131 18 C 1.513774 2.388253 3.681620 4.721997 5.943273 19 H 2.142292 3.339861 4.544842 5.690469 6.842508 20 H 2.155432 2.646484 3.939444 4.825021 6.084078 21 H 2.154834 2.646101 3.938675 4.807750 6.093268 22 H 1.094829 2.083852 2.753928 4.028475 4.941036 23 H 1.095325 2.085272 2.757823 4.051736 4.932817 6 7 8 9 10 6 N 0.000000 7 C 1.455360 0.000000 8 H 2.090419 1.088576 0.000000 9 H 2.100341 1.092136 1.775262 0.000000 10 H 2.107782 1.094498 1.775385 1.772771 0.000000 11 C 1.459790 2.481749 3.400416 2.741848 2.783616 12 H 2.095223 3.324913 4.121190 3.479696 3.804402 13 H 2.112651 3.051460 3.950902 3.509472 2.999983 14 H 2.083412 2.522763 3.569652 2.384477 2.730396 15 H 2.011036 2.503467 2.108249 3.316681 3.211501 16 O 4.044317 4.880164 4.475998 5.614370 5.561003 17 H 5.006452 5.834129 5.383557 6.573395 6.490786 18 C 7.124869 8.380712 8.307184 9.071207 8.932480 19 H 8.072010 9.273411 9.115603 9.974283 9.841193 20 H 7.200843 8.482066 8.482577 9.234124 8.914800 21 H 7.187942 8.509621 8.523589 9.096893 9.121377 22 H 6.218548 7.293264 7.022541 7.915088 8.008419 23 H 6.236669 7.264274 6.976059 8.077322 7.773452 11 12 13 14 15 11 C 0.000000 12 H 1.087291 0.000000 13 H 1.093392 1.763379 0.000000 14 H 1.089220 1.786296 1.778429 0.000000 15 H 3.370793 3.678127 3.822133 4.084897 0.000000 16 O 5.047547 4.914226 5.367927 5.964298 2.406790 17 H 5.968320 5.779972 6.239185 6.907816 3.343462 18 C 7.424732 6.852381 7.428039 8.469072 6.225455 19 H 8.454289 7.897485 8.475610 9.496214 7.011328 20 H 7.393441 6.876666 7.236946 8.462303 6.446432 21 H 7.342468 6.635718 7.416148 8.341638 6.495954 22 H 6.850258 6.355456 7.117601 7.821600 4.950878 23 H 6.907789 6.610958 6.931035 7.953877 4.888892 16 17 18 19 20 16 O 0.000000 17 H 0.969785 0.000000 18 C 4.170961 3.677095 0.000000 19 H 4.791955 4.122875 1.091791 0.000000 20 H 4.598070 4.199408 1.090576 1.771876 0.000000 21 H 4.584878 4.221500 1.090526 1.771818 1.773826 22 H 2.655323 2.038413 2.154569 2.485950 3.063409 23 H 2.682234 1.995954 2.151267 2.482231 2.488189 21 22 23 21 H 0.000000 22 H 2.491808 0.000000 23 H 3.060812 1.790726 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.245390 0.252855 -0.009516 2 8 0 1.974764 -0.433065 0.039384 3 6 0 0.799503 0.228618 -0.003305 4 6 0 -0.375643 -0.477420 0.001276 5 6 0 -1.500154 0.331154 0.028411 6 7 0 -2.757456 -0.124436 -0.022328 7 6 0 -3.897590 0.771065 0.105126 8 1 0 -3.554554 1.804166 0.100055 9 1 0 -4.589974 0.622384 -0.726294 10 1 0 -4.435697 0.582113 1.039292 11 6 0 -3.049254 -1.553350 -0.085913 12 1 0 -2.352485 -2.042315 -0.762396 13 1 0 -2.943386 -2.016574 0.898832 14 1 0 -4.072240 -1.686942 -0.435275 15 1 0 -1.480830 1.424222 0.104759 16 8 0 0.909959 1.577263 -0.126212 17 1 0 1.825874 1.889529 -0.062391 18 6 0 4.335280 -0.795472 0.058768 19 1 0 5.312301 -0.309438 0.024028 20 1 0 4.263660 -1.365196 0.985938 21 1 0 4.259626 -1.483495 -0.783935 22 1 0 3.319688 0.818690 -0.943839 23 1 0 3.327233 0.935624 0.843049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0200092 0.4817922 0.4354234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6735218314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.66D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000237 0.000120 0.000173 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1568 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 1209 1175. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -479.829169834 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110234 0.000681290 0.000091912 2 8 0.000653712 0.003086964 0.002513833 3 6 -0.000678525 0.001543378 -0.006597756 4 6 -0.005445739 -0.003985929 0.002543158 5 6 0.001751415 0.000429689 0.000190402 6 7 0.001140848 0.000547137 -0.000638477 7 6 -0.000110902 0.000433815 0.000522108 8 1 0.000105604 0.000082886 0.000136207 9 1 0.000126106 -0.000291846 -0.000142129 10 1 0.000128082 0.000004309 -0.000083584 11 6 -0.000480281 -0.000608731 -0.000264121 12 1 0.000306167 -0.000169276 0.000016198 13 1 0.000526874 -0.000054025 0.000455591 14 1 -0.000052735 0.000267159 -0.000291119 15 1 -0.001932545 0.001106949 0.000489316 16 8 -0.000235925 -0.004239420 0.000891014 17 1 0.003690303 0.000829879 0.000091910 18 6 0.000209000 0.000197673 0.000036307 19 1 0.000188082 -0.000015923 -0.000015202 20 1 -0.000107044 0.000123267 0.000044751 21 1 -0.000128335 0.000163646 -0.000055725 22 1 0.000273202 -0.000009748 0.000293599 23 1 0.000182871 -0.000123142 -0.000228195 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597756 RMS 0.001529093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584708 RMS 0.001385703 Search for a local minimum. Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.49D-05 DEPred=-3.15D-04 R= 2.37D-01 Trust test= 2.37D-01 RLast= 2.08D-01 DXMaxT set to 5.27D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00447 0.00583 0.00952 0.01111 Eigenvalues --- 0.01218 0.01454 0.02172 0.02370 0.02483 Eigenvalues --- 0.02626 0.05437 0.05722 0.05863 0.05920 Eigenvalues --- 0.05993 0.07456 0.07530 0.07546 0.07616 Eigenvalues --- 0.11023 0.13549 0.15721 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16115 0.16306 0.22036 0.22096 Eigenvalues --- 0.23715 0.24881 0.24995 0.24999 0.26040 Eigenvalues --- 0.30583 0.30975 0.34161 0.34275 0.34540 Eigenvalues --- 0.34564 0.34593 0.34608 0.34609 0.34637 Eigenvalues --- 0.34649 0.35008 0.35016 0.35325 0.36896 Eigenvalues --- 0.37425 0.37622 0.39376 0.41089 0.51667 Eigenvalues --- 0.52538 0.55938 0.70162 RFO step: Lambda=-3.91554845D-04 EMin= 2.52066184D-03 Quartic linear search produced a step of -0.42818. Iteration 1 RMS(Cart)= 0.06576326 RMS(Int)= 0.00132326 Iteration 2 RMS(Cart)= 0.00291248 RMS(Int)= 0.00009191 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00009189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73023 -0.00090 0.00179 -0.00592 -0.00412 2.72610 R2 2.86062 0.00018 -0.00095 0.00284 0.00189 2.86251 R3 2.06893 -0.00026 -0.00026 0.00048 0.00022 2.06915 R4 2.06986 -0.00011 -0.00064 0.00172 0.00107 2.07094 R5 2.55000 0.00102 -0.00289 0.00839 0.00550 2.55550 R6 2.59070 -0.00445 -0.00320 0.00248 -0.00072 2.58998 R7 2.56763 0.00304 0.00173 -0.00427 -0.00254 2.56509 R8 2.61784 0.00017 -0.00029 0.00146 0.00117 2.61901 R9 2.52895 0.00169 -0.00029 0.00196 0.00167 2.53062 R10 2.07095 -0.00106 -0.00118 0.00222 0.00104 2.07199 R11 2.75023 0.00007 0.00034 -0.00086 -0.00052 2.74972 R12 2.75860 -0.00046 -0.00070 0.00152 0.00082 2.75943 R13 2.05711 -0.00012 -0.00006 0.00004 -0.00003 2.05708 R14 2.06384 0.00015 -0.00008 0.00040 0.00032 2.06416 R15 2.06830 -0.00001 0.00001 -0.00005 -0.00004 2.06826 R16 2.05468 -0.00028 0.00024 -0.00111 -0.00086 2.05382 R17 2.06621 0.00034 -0.00017 0.00083 0.00066 2.06687 R18 2.05833 0.00008 0.00015 -0.00030 -0.00015 2.05818 R19 1.83263 -0.00375 -0.00272 0.00175 -0.00097 1.83166 R20 2.06319 -0.00015 -0.00003 -0.00011 -0.00014 2.06304 R21 2.06089 0.00009 0.00011 -0.00021 -0.00011 2.06078 R22 2.06080 0.00013 0.00012 -0.00021 -0.00009 2.06071 A1 1.87852 -0.00023 -0.00037 0.00057 0.00019 1.87871 A2 1.91127 -0.00012 -0.00148 0.00332 0.00184 1.91311 A3 1.91273 -0.00001 -0.00163 0.00444 0.00282 1.91555 A4 1.92575 0.00031 0.00156 -0.00363 -0.00208 1.92368 A5 1.92067 0.00028 0.00288 -0.00712 -0.00424 1.91643 A6 1.91455 -0.00023 -0.00100 0.00249 0.00148 1.91603 A7 2.13187 0.00165 -0.00110 0.00680 0.00570 2.13757 A8 2.08739 -0.00480 -0.00190 -0.00077 -0.00217 2.08522 A9 2.00289 0.00758 0.00464 -0.00160 0.00354 2.00643 A10 2.19096 -0.00261 -0.00213 0.00164 0.00001 2.19097 A11 1.97717 0.00124 0.00549 -0.01400 -0.00851 1.96866 A12 2.16904 0.00200 0.00265 -0.00411 -0.00145 2.16758 A13 2.17636 -0.00302 -0.00731 0.01432 0.00701 2.18337 A14 1.93774 0.00103 0.00468 -0.01035 -0.00566 1.93207 A15 2.12142 0.00019 -0.00066 0.00209 0.00140 2.12282 A16 2.12079 0.00042 -0.00169 0.00528 0.00357 2.12436 A17 2.03702 -0.00061 0.00104 -0.00420 -0.00319 2.03383 A18 1.91418 0.00004 -0.00033 0.00096 0.00063 1.91481 A19 1.92433 0.00029 0.00037 -0.00013 0.00024 1.92457 A20 1.93230 0.00008 0.00042 -0.00107 -0.00065 1.93165 A21 1.90227 -0.00019 -0.00046 0.00079 0.00032 1.90259 A22 1.89942 -0.00010 -0.00025 0.00037 0.00012 1.89954 A23 1.89080 -0.00013 0.00024 -0.00091 -0.00066 1.89013 A24 1.91686 -0.00001 0.00071 -0.00194 -0.00122 1.91564 A25 1.93490 -0.00012 0.00122 -0.00362 -0.00241 1.93250 A26 1.89838 0.00029 0.00012 0.00004 0.00016 1.89854 A27 1.88365 0.00032 0.00095 -0.00137 -0.00042 1.88324 A28 1.92532 -0.00030 -0.00293 0.00729 0.00436 1.92968 A29 1.90482 -0.00019 -0.00012 -0.00031 -0.00043 1.90439 A30 1.97189 0.00073 0.00142 -0.00355 -0.00213 1.96977 A31 1.91194 -0.00025 -0.00047 0.00047 -0.00001 1.91194 A32 1.93141 0.00019 0.00060 -0.00116 -0.00057 1.93084 A33 1.93063 0.00024 0.00098 -0.00205 -0.00108 1.92955 A34 1.89482 -0.00001 -0.00053 0.00139 0.00085 1.89567 A35 1.89479 -0.00003 -0.00049 0.00120 0.00071 1.89550 A36 1.89950 -0.00015 -0.00012 0.00026 0.00014 1.89964 D1 -3.14105 -0.00002 -0.00190 0.00417 0.00227 -3.13878 D2 -1.04725 0.00016 -0.00109 0.00202 0.00093 -1.04632 D3 1.05364 -0.00021 -0.00423 0.00989 0.00566 1.05929 D4 -3.14152 -0.00004 -0.00015 -0.00005 -0.00020 3.14146 D5 -1.05294 -0.00009 -0.00074 0.00124 0.00050 -1.05244 D6 1.05360 0.00001 0.00015 -0.00056 -0.00040 1.05320 D7 1.05707 0.00007 0.00097 -0.00232 -0.00135 1.05572 D8 -3.13754 0.00002 0.00038 -0.00103 -0.00065 -3.13818 D9 -1.03099 0.00011 0.00128 -0.00283 -0.00155 -1.03255 D10 -1.05807 -0.00003 -0.00070 0.00160 0.00090 -1.05717 D11 1.03051 -0.00008 -0.00128 0.00289 0.00160 1.03211 D12 3.13705 0.00001 -0.00039 0.00109 0.00070 3.13775 D13 3.10350 0.00134 0.02355 -0.01346 0.01001 3.11351 D14 0.02525 -0.00134 -0.01772 -0.00157 -0.01921 0.00603 D15 3.08341 -0.00307 -0.00451 -0.08499 -0.08958 2.99383 D16 -0.12887 0.00031 0.04141 -0.09840 -0.05690 -0.18577 D17 -0.11743 0.00109 0.02919 -0.06373 -0.03458 -0.15201 D18 3.09185 -0.00172 -0.01489 -0.05091 -0.06576 3.02609 D19 3.08711 -0.00163 0.00565 -0.04285 -0.03722 3.04988 D20 -0.06645 -0.00146 0.01263 -0.05898 -0.04634 -0.11280 D21 3.06472 -0.00023 -0.00764 0.01934 0.01170 3.07643 D22 0.02173 -0.00019 0.00622 -0.01980 -0.01361 0.00813 D23 -0.06633 -0.00035 -0.01382 0.03340 0.01960 -0.04672 D24 -3.10932 -0.00031 0.00004 -0.00574 -0.00570 -3.11502 D25 0.13521 -0.00016 0.01651 -0.05279 -0.03628 0.09893 D26 2.23000 -0.00019 0.01595 -0.05129 -0.03533 2.19467 D27 -1.96108 -0.00011 0.01676 -0.05319 -0.03642 -1.99750 D28 -3.10048 -0.00015 0.00309 -0.01495 -0.01186 -3.11234 D29 -1.00568 -0.00017 0.00254 -0.01345 -0.01092 -1.01660 D30 1.08642 -0.00010 0.00335 -0.01535 -0.01201 1.07442 D31 -0.72050 0.00006 -0.02844 0.08863 0.06018 -0.66032 D32 1.35957 0.00037 -0.02604 0.08343 0.05739 1.41696 D33 -2.82914 0.00025 -0.02536 0.08085 0.05549 -2.77365 D34 2.51514 0.00006 -0.01511 0.05099 0.03588 2.55102 D35 -1.68797 0.00037 -0.01271 0.04579 0.03308 -1.65488 D36 0.40650 0.00025 -0.01203 0.04321 0.03118 0.43768 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.223895 0.001800 NO RMS Displacement 0.066054 0.001200 NO Predicted change in Energy=-3.036536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004074 -0.061151 -0.050900 2 8 0 1.268595 0.628496 0.029360 3 6 0 2.453964 -0.014228 -0.073359 4 6 0 3.618577 0.706480 -0.021456 5 6 0 4.745102 -0.097776 0.048421 6 7 0 6.002036 0.362344 0.007010 7 6 0 7.144825 -0.524399 0.165124 8 1 0 6.804493 -1.557408 0.210228 9 1 0 7.830400 -0.412130 -0.677795 10 1 0 7.690253 -0.291566 1.085003 11 6 0 6.294087 1.788396 -0.108487 12 1 0 5.573822 2.258289 -0.773036 13 1 0 6.221510 2.278541 0.866581 14 1 0 7.305598 1.909034 -0.493875 15 1 0 4.735122 -1.188145 0.163306 16 8 0 2.363847 -1.355012 -0.264866 17 1 0 1.459171 -1.689218 -0.168131 18 6 0 -1.092937 0.972364 0.100612 19 1 0 -2.066818 0.482242 0.044224 20 1 0 -1.013361 1.478848 1.063096 21 1 0 -1.031049 1.715815 -0.694749 22 1 0 -0.080028 -0.562909 -1.020475 23 1 0 -0.067142 -0.799212 0.756053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442591 0.000000 3 C 2.450442 1.352311 0.000000 4 C 3.695234 2.351824 1.370561 0.000000 5 C 4.742209 3.551609 2.295892 1.385918 0.000000 6 N 6.013172 4.740970 3.568904 2.408343 1.339145 7 C 7.159021 5.989797 4.724545 3.739559 2.440143 8 H 6.967974 5.954582 4.624816 3.915218 2.529387 9 H 7.859233 6.681335 5.424917 4.406985 3.185164 10 H 7.773076 6.572563 5.370050 4.335769 3.128254 11 C 6.556554 5.159451 4.242314 2.887294 2.445735 12 H 6.076460 4.672798 3.922677 2.606907 2.629185 13 H 6.706149 5.287244 4.509398 3.167845 2.914798 14 H 7.575625 6.193460 5.235849 3.906845 3.298108 15 H 4.868143 3.915984 2.576388 2.206902 1.096449 16 O 2.699700 2.284830 1.357386 2.425561 2.710934 17 H 2.186699 2.333907 1.950433 3.228609 3.657447 18 C 1.514775 2.387500 3.685666 4.720589 5.935539 19 H 2.143110 3.338652 4.549481 5.690194 6.836570 20 H 2.155866 2.645568 3.942480 4.819507 6.056005 21 H 2.154908 2.644799 3.940113 4.805320 6.099618 22 H 1.094947 2.083359 2.760289 4.035972 4.963947 23 H 1.095893 2.085816 2.767689 4.056619 4.914310 6 7 8 9 10 6 N 0.000000 7 C 1.455088 0.000000 8 H 2.090618 1.088562 0.000000 9 H 2.100400 1.092305 1.775593 0.000000 10 H 2.107070 1.094477 1.775432 1.772465 0.000000 11 C 1.460225 2.479443 3.399485 2.743480 2.774876 12 H 2.094385 3.330397 4.128063 3.497477 3.799125 13 H 2.111597 3.033319 3.935120 3.494758 2.968225 14 H 2.083845 2.526207 3.572546 2.386848 2.735590 15 H 2.008361 2.499445 2.102582 3.300059 3.222759 16 O 4.032325 4.871608 4.470572 5.562620 5.596755 17 H 4.987705 5.813305 5.360316 6.517919 6.507700 18 C 7.121764 8.372884 8.293441 9.063591 8.928100 19 H 8.069830 9.267271 9.104278 9.963741 9.842887 20 H 7.181760 8.448393 8.430010 9.209701 8.881877 21 H 7.196432 8.520731 8.539830 9.113381 9.124594 22 H 6.237253 7.321587 7.064014 7.919282 8.055056 23 H 6.224564 7.241353 6.934851 8.035977 7.780944 11 12 13 14 15 11 C 0.000000 12 H 1.086833 0.000000 13 H 1.093740 1.763024 0.000000 14 H 1.089143 1.788563 1.778377 0.000000 15 H 3.371058 3.668523 3.836906 4.078204 0.000000 16 O 5.035102 4.859848 5.418897 5.926833 2.415393 17 H 5.955986 5.734028 6.284394 6.872716 3.330583 18 C 7.434901 6.845622 7.469534 8.471491 6.215947 19 H 8.463692 7.886802 8.520524 9.495655 7.005053 20 H 7.407241 6.882579 7.281585 8.474331 6.400588 21 H 7.348918 6.627574 7.440029 8.341305 6.512908 22 H 6.854903 6.323481 7.165487 7.806105 4.997793 23 H 6.921588 6.595977 7.002280 7.953252 4.854314 16 17 18 19 20 16 O 0.000000 17 H 0.969272 0.000000 18 C 4.183253 3.697229 0.000000 19 H 4.806436 4.146436 1.091716 0.000000 20 H 4.604321 4.203091 1.090520 1.772313 0.000000 21 H 4.597836 4.251209 1.090481 1.772174 1.773833 22 H 2.677853 2.089066 2.154039 2.484604 3.062866 23 H 2.694605 1.993956 2.149498 2.479421 2.485792 21 22 23 21 H 0.000000 22 H 2.490607 0.000000 23 H 3.059299 1.792221 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.247455 0.253104 -0.012453 2 8 0 1.977039 -0.427904 0.045330 3 6 0 0.797437 0.226539 -0.049464 4 6 0 -0.373162 -0.485695 -0.020178 5 6 0 -1.493618 0.325891 0.061531 6 7 0 -2.753925 -0.122991 0.002870 7 6 0 -3.890489 0.769213 0.174553 8 1 0 -3.542193 1.798161 0.244716 9 1 0 -4.572127 0.681417 -0.674440 10 1 0 -4.442984 0.520249 1.085952 11 6 0 -3.056675 -1.543684 -0.146226 12 1 0 -2.336408 -2.004385 -0.817179 13 1 0 -2.993560 -2.056128 0.817975 14 1 0 -4.066905 -1.647460 -0.539797 15 1 0 -1.475599 1.413294 0.200923 16 8 0 0.899331 1.570504 -0.210317 17 1 0 1.806077 1.895121 -0.101117 18 6 0 4.335311 -0.792397 0.121859 19 1 0 5.313374 -0.309039 0.081861 20 1 0 4.246221 -1.319661 1.072275 21 1 0 4.272026 -1.517313 -0.690323 22 1 0 3.341074 0.775766 -0.970038 23 1 0 3.319959 0.972296 0.811250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0111881 0.4815447 0.4360640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6144778781 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 2.94D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000591 0.000162 0.000056 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9633792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1517 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1171 608. Error on total polarization charges = 0.01615 SCF Done: E(RB3LYP) = -479.829673284 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981176 0.000108725 -0.000366164 2 8 0.002370960 0.002821723 0.001339321 3 6 -0.002255769 0.003943365 -0.000834852 4 6 -0.005563852 -0.007186330 0.001411385 5 6 0.003596126 0.002142762 -0.000741180 6 7 0.001581867 0.000571015 -0.001477850 7 6 -0.000206487 0.000574470 0.001057113 8 1 0.000133063 0.000066618 0.000104829 9 1 0.000134184 -0.000362280 -0.000162310 10 1 0.000143630 -0.000053040 -0.000056286 11 6 -0.001153897 -0.001120452 0.000254958 12 1 0.000532374 -0.000122954 -0.000276553 13 1 0.000690018 -0.000016604 0.000505801 14 1 -0.000080022 0.000474619 -0.000472600 15 1 -0.003080876 0.001653803 0.000897421 16 8 -0.000186155 -0.004126274 -0.001045836 17 1 0.002739244 0.000767000 -0.000280397 18 6 0.000713739 0.000043326 0.000015838 19 1 0.000158689 -0.000006893 -0.000000875 20 1 -0.000187071 0.000179735 0.000092607 21 1 -0.000193715 0.000220243 -0.000059754 22 1 0.000640095 -0.000343715 0.000566465 23 1 0.000455032 -0.000228862 -0.000471078 ------------------------------------------------------------------- Cartesian Forces: Max 0.007186330 RMS 0.001671707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005486764 RMS 0.001340487 Search for a local minimum. Step number 6 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.03D-04 DEPred=-3.04D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 8.8632D-01 5.9687D-01 Trust test= 1.66D+00 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00404 0.00583 0.00952 0.01111 Eigenvalues --- 0.01195 0.01503 0.02165 0.02346 0.02470 Eigenvalues --- 0.02605 0.05489 0.05739 0.05869 0.05979 Eigenvalues --- 0.06666 0.07462 0.07529 0.07586 0.07828 Eigenvalues --- 0.11320 0.13545 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16294 0.17834 0.22042 0.22512 Eigenvalues --- 0.24594 0.24809 0.24937 0.25583 0.29745 Eigenvalues --- 0.30931 0.34147 0.34274 0.34521 0.34564 Eigenvalues --- 0.34581 0.34599 0.34609 0.34624 0.34646 Eigenvalues --- 0.34976 0.35009 0.35031 0.35734 0.37414 Eigenvalues --- 0.37557 0.38982 0.40011 0.45528 0.51481 Eigenvalues --- 0.52199 0.57145 0.69113 RFO step: Lambda=-1.26013559D-03 EMin= 2.80693051D-04 Quartic linear search produced a step of 1.29638. Iteration 1 RMS(Cart)= 0.20742044 RMS(Int)= 0.02977534 Iteration 2 RMS(Cart)= 0.12898549 RMS(Int)= 0.00352658 Iteration 3 RMS(Cart)= 0.00676750 RMS(Int)= 0.00033448 Iteration 4 RMS(Cart)= 0.00001351 RMS(Int)= 0.00033441 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72610 -0.00049 -0.00535 -0.01404 -0.01939 2.70671 R2 2.86251 -0.00007 0.00245 0.00621 0.00866 2.87117 R3 2.06915 -0.00039 0.00029 0.00052 0.00081 2.06996 R4 2.07094 -0.00022 0.00139 0.00351 0.00490 2.07584 R5 2.55550 -0.00121 0.00713 0.01617 0.02330 2.57880 R6 2.58998 -0.00450 -0.00093 0.00076 -0.00017 2.58981 R7 2.56509 0.00334 -0.00329 -0.00610 -0.00939 2.55570 R8 2.61901 -0.00040 0.00152 0.00287 0.00438 2.62339 R9 2.53062 0.00170 0.00216 0.00594 0.00810 2.53872 R10 2.07199 -0.00152 0.00134 0.00261 0.00396 2.07595 R11 2.74972 0.00012 -0.00067 -0.00182 -0.00248 2.74723 R12 2.75943 -0.00076 0.00107 0.00235 0.00342 2.76284 R13 2.05708 -0.00011 -0.00003 -0.00001 -0.00005 2.05704 R14 2.06416 0.00018 0.00041 0.00123 0.00165 2.06580 R15 2.06826 0.00001 -0.00005 -0.00010 -0.00015 2.06811 R16 2.05382 -0.00023 -0.00112 -0.00293 -0.00405 2.04977 R17 2.06687 0.00040 0.00085 0.00253 0.00338 2.07025 R18 2.05818 0.00015 -0.00019 -0.00039 -0.00058 2.05760 R19 1.83166 -0.00285 -0.00126 0.00184 0.00058 1.83224 R20 2.06304 -0.00014 -0.00018 -0.00042 -0.00060 2.06244 R21 2.06078 0.00015 -0.00014 -0.00023 -0.00037 2.06041 R22 2.06071 0.00018 -0.00011 -0.00017 -0.00028 2.06043 A1 1.87871 -0.00031 0.00025 0.00080 0.00107 1.87978 A2 1.91311 -0.00029 0.00238 0.00498 0.00735 1.92046 A3 1.91555 -0.00019 0.00365 0.00842 0.01205 1.92759 A4 1.92368 0.00074 -0.00269 -0.00430 -0.00704 1.91664 A5 1.91643 0.00060 -0.00549 -0.01224 -0.01777 1.89866 A6 1.91603 -0.00055 0.00192 0.00239 0.00412 1.92015 A7 2.13757 -0.00125 0.00739 0.00694 0.01432 2.15189 A8 2.08522 -0.00332 -0.00282 -0.00235 -0.00549 2.07973 A9 2.00643 0.00549 0.00459 0.00017 0.00444 2.01087 A10 2.19097 -0.00217 0.00002 0.00192 0.00161 2.19258 A11 1.96866 0.00429 -0.01103 -0.01870 -0.02973 1.93893 A12 2.16758 0.00295 -0.00189 -0.00196 -0.00422 2.16337 A13 2.18337 -0.00470 0.00909 0.01729 0.02598 2.20935 A14 1.93207 0.00175 -0.00734 -0.01600 -0.02370 1.90837 A15 2.12282 0.00015 0.00182 0.00405 0.00435 2.12717 A16 2.12436 0.00009 0.00463 0.01066 0.01375 2.13811 A17 2.03383 -0.00026 -0.00414 -0.01061 -0.01626 2.01757 A18 1.91481 0.00004 0.00081 0.00215 0.00296 1.91777 A19 1.92457 0.00034 0.00031 0.00130 0.00160 1.92618 A20 1.93165 0.00015 -0.00084 -0.00221 -0.00305 1.92860 A21 1.90259 -0.00025 0.00042 0.00064 0.00106 1.90365 A22 1.89954 -0.00014 0.00015 0.00017 0.00033 1.89987 A23 1.89013 -0.00014 -0.00086 -0.00209 -0.00295 1.88718 A24 1.91564 0.00009 -0.00159 -0.00377 -0.00540 1.91024 A25 1.93250 -0.00006 -0.00312 -0.00788 -0.01106 1.92144 A26 1.89854 0.00048 0.00020 0.00121 0.00140 1.89994 A27 1.88324 0.00042 -0.00054 -0.00020 -0.00082 1.88242 A28 1.92968 -0.00064 0.00565 0.01273 0.01837 1.94805 A29 1.90439 -0.00030 -0.00056 -0.00203 -0.00262 1.90177 A30 1.96977 0.00042 -0.00276 -0.00973 -0.01248 1.95728 A31 1.91194 -0.00025 -0.00001 0.00010 0.00010 1.91203 A32 1.93084 0.00030 -0.00073 -0.00159 -0.00233 1.92852 A33 1.92955 0.00032 -0.00140 -0.00330 -0.00470 1.92484 A34 1.89567 -0.00008 0.00111 0.00255 0.00366 1.89933 A35 1.89550 -0.00008 0.00092 0.00220 0.00312 1.89862 A36 1.89964 -0.00023 0.00018 0.00021 0.00038 1.90003 D1 -3.13878 0.00005 0.00294 0.01197 0.01490 -3.12387 D2 -1.04632 0.00059 0.00121 0.01011 0.01126 -1.03505 D3 1.05929 -0.00039 0.00733 0.02147 0.02887 1.08817 D4 3.14146 -0.00001 -0.00026 -0.00024 -0.00050 3.14097 D5 -1.05244 -0.00008 0.00065 0.00199 0.00263 -1.04981 D6 1.05320 0.00005 -0.00052 -0.00097 -0.00149 1.05171 D7 1.05572 0.00010 -0.00175 -0.00428 -0.00599 1.04973 D8 -3.13818 0.00004 -0.00084 -0.00206 -0.00286 -3.14104 D9 -1.03255 0.00016 -0.00201 -0.00501 -0.00698 -1.03953 D10 -1.05717 -0.00008 0.00117 0.00342 0.00455 -1.05262 D11 1.03211 -0.00014 0.00208 0.00565 0.00768 1.03980 D12 3.13775 -0.00002 0.00090 0.00269 0.00356 3.14131 D13 3.11351 -0.00029 0.01298 -0.02296 -0.00999 3.10351 D14 0.00603 -0.00010 -0.02491 -0.01521 -0.04011 -0.03408 D15 2.99383 -0.00159 -0.11613 -0.24850 -0.36457 2.62927 D16 -0.18577 -0.00164 -0.07376 -0.25718 -0.33101 -0.51678 D17 -0.15201 -0.00015 -0.04483 -0.07234 -0.11708 -0.26909 D18 3.02609 0.00006 -0.08526 -0.06395 -0.14929 2.87680 D19 3.04988 -0.00210 -0.04826 -0.14400 -0.19178 2.85810 D20 -0.11280 -0.00242 -0.06008 -0.18724 -0.24779 -0.36059 D21 3.07643 -0.00082 0.01517 0.01834 0.03434 3.11076 D22 0.00813 -0.00063 -0.01764 -0.05024 -0.06813 -0.06000 D23 -0.04672 -0.00047 0.02541 0.05582 0.08149 0.03476 D24 -3.11502 -0.00028 -0.00739 -0.01275 -0.02098 -3.13600 D25 0.09893 -0.00006 -0.04703 -0.10217 -0.14885 -0.04992 D26 2.19467 -0.00014 -0.04580 -0.09919 -0.14463 2.05004 D27 -1.99750 0.00000 -0.04721 -0.10237 -0.14923 -2.14673 D28 -3.11234 -0.00022 -0.01538 -0.03615 -0.05189 3.11895 D29 -1.01660 -0.00030 -0.01415 -0.03317 -0.04768 -1.06427 D30 1.07442 -0.00016 -0.01557 -0.03636 -0.05227 1.02215 D31 -0.66032 -0.00019 0.07802 0.17243 0.25038 -0.40994 D32 1.41696 0.00035 0.07440 0.16491 0.23928 1.65625 D33 -2.77365 0.00024 0.07194 0.15837 0.23026 -2.54339 D34 2.55102 -0.00003 0.04651 0.10664 0.15316 2.70418 D35 -1.65488 0.00051 0.04289 0.09911 0.14207 -1.51281 D36 0.43768 0.00040 0.04042 0.09257 0.13305 0.57074 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 1.010774 0.001800 NO RMS Displacement 0.316105 0.001200 NO Predicted change in Energy=-1.635627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011746 -0.053374 -0.149114 2 8 0 1.260496 0.614411 0.065957 3 6 0 2.467369 0.071720 -0.267489 4 6 0 3.607750 0.804407 -0.065282 5 6 0 4.694951 -0.022072 0.183980 6 7 0 5.974985 0.378692 0.108414 7 6 0 7.078972 -0.515840 0.415793 8 1 0 6.694047 -1.479322 0.745106 9 1 0 7.705368 -0.664524 -0.467698 10 1 0 7.703967 -0.094719 1.209358 11 6 0 6.352906 1.724433 -0.320185 12 1 0 5.558203 2.147235 -0.925362 13 1 0 6.491558 2.372222 0.552356 14 1 0 7.290161 1.668000 -0.871486 15 1 0 4.659622 -1.063065 0.533096 16 8 0 2.414374 -1.176094 -0.786318 17 1 0 1.557024 -1.600934 -0.629641 18 6 0 -1.095323 0.873464 0.323980 19 1 0 -2.063502 0.392923 0.172786 20 1 0 -0.976691 1.099962 1.383901 21 1 0 -1.074390 1.806182 -0.240311 22 1 0 -0.117754 -0.272997 -1.214404 23 1 0 -0.031701 -0.983018 0.434450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432330 0.000000 3 C 2.461655 1.364640 0.000000 4 C 3.697845 2.358585 1.370470 0.000000 5 C 4.695139 3.494928 2.274806 1.388238 0.000000 6 N 5.984414 4.720569 3.541032 2.411474 1.343432 7 C 7.104835 5.937552 4.698828 3.744846 2.445630 8 H 6.891016 5.862460 4.614747 3.923949 2.536696 9 H 7.724430 6.592181 5.293277 4.371519 3.146433 10 H 7.811365 6.582443 5.443413 4.383165 3.179758 11 C 6.587881 5.226270 4.222752 2.906425 2.460341 12 H 6.017343 4.669320 3.780716 2.519363 2.584905 13 H 6.954390 5.539900 4.707287 3.340040 3.015981 14 H 7.514005 6.192391 5.115882 3.867288 3.271921 15 H 4.804959 3.819189 2.595120 2.225296 1.098543 16 O 2.727480 2.294279 1.352417 2.422070 2.733912 17 H 2.239136 2.340842 1.938467 3.210863 3.605741 18 C 1.519358 2.384023 3.699379 4.719659 5.860789 19 H 2.146965 3.333082 4.563530 5.691142 6.771191 20 H 2.158085 2.641542 3.955493 4.817113 5.904769 21 H 2.155449 2.639282 3.943748 4.791306 6.066945 22 H 1.095375 2.079997 2.774587 4.044831 5.018024 23 H 1.098487 2.087424 2.801882 4.085367 4.829843 6 7 8 9 10 6 N 0.000000 7 C 1.453773 0.000000 8 H 2.091564 1.088537 0.000000 9 H 2.101055 1.093177 1.776952 0.000000 10 H 2.103705 1.094398 1.775555 1.771213 0.000000 11 C 1.462033 2.467318 3.393415 2.749187 2.733895 12 H 2.090489 3.347148 4.151207 3.567319 3.766655 13 H 2.106679 2.950357 3.861677 3.425737 2.826197 14 H 2.086195 2.543786 3.588086 2.403354 2.758320 15 H 1.997297 2.483238 2.087368 3.230634 3.265435 16 O 3.986961 4.862045 4.555525 5.325209 5.756031 17 H 4.897144 5.723834 5.319185 6.221353 6.590562 18 C 7.090876 8.292026 8.147836 8.969076 8.896560 19 H 8.038758 9.190743 8.973713 9.846789 9.834416 20 H 7.104428 8.272954 8.117943 9.050966 8.764221 21 H 7.200904 8.502915 8.492007 9.123609 9.098050 22 H 6.268653 7.383047 7.189960 7.868424 8.190587 23 H 6.167724 7.126028 6.751185 7.795995 7.824967 11 12 13 14 15 11 C 0.000000 12 H 1.084691 0.000000 13 H 1.095529 1.762221 0.000000 14 H 1.088836 1.797845 1.777926 0.000000 15 H 3.371267 3.638760 3.893271 4.043674 0.000000 16 O 4.913489 4.576845 5.568305 5.645301 2.606677 17 H 5.844169 5.490505 6.444588 6.604035 3.356691 18 C 7.524308 6.888596 7.736872 8.507454 6.075629 19 H 8.535331 7.897717 8.789241 9.497755 6.888405 20 H 7.550952 7.009588 7.621342 8.587799 6.096768 21 H 7.428175 6.676593 7.628386 8.389469 6.458299 22 H 6.830724 6.177180 7.334959 7.665655 5.147939 23 H 6.975885 6.549396 7.336514 7.895760 4.693042 16 17 18 19 20 16 O 0.000000 17 H 0.969580 0.000000 18 C 4.213243 3.750597 0.000000 19 H 4.840772 4.210411 1.091398 0.000000 20 H 4.624890 4.215318 1.090324 1.774221 0.000000 21 H 4.622074 4.322540 1.090333 1.773780 1.773797 22 H 2.722225 2.215907 2.153285 2.480662 3.061695 23 H 2.740590 2.009516 2.142434 2.467772 2.476545 21 22 23 21 H 0.000000 22 H 2.487367 0.000000 23 H 3.053218 1.797290 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.240622 0.257293 -0.038754 2 8 0 1.980771 -0.408808 0.104964 3 6 0 0.785409 0.176087 -0.197111 4 6 0 -0.366741 -0.555109 -0.070263 5 6 0 -1.446626 0.262757 0.233298 6 7 0 -2.730506 -0.112802 0.109140 7 6 0 -3.827088 0.768302 0.476047 8 1 0 -3.434429 1.695891 0.888734 9 1 0 -4.439727 0.998097 -0.399683 10 1 0 -4.467877 0.291619 1.224291 11 6 0 -3.119675 -1.413191 -0.434069 12 1 0 -2.322391 -1.795364 -1.062428 13 1 0 -3.278122 -2.128943 0.380043 14 1 0 -4.048713 -1.298528 -0.990220 15 1 0 -1.402787 1.270739 0.667864 16 8 0 0.861090 1.461681 -0.610089 17 1 0 1.721582 1.860320 -0.408280 18 6 0 4.329478 -0.720576 0.369432 19 1 0 5.305587 -0.242497 0.270423 20 1 0 4.193880 -1.032285 1.405413 21 1 0 4.304269 -1.603071 -0.270407 22 1 0 3.387071 0.562445 -1.080522 23 1 0 3.288045 1.134822 0.620311 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9758254 0.4783319 0.4442686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6540099908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.19D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000777 -0.000125 0.001784 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9817443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1391 866. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1611 209. Error on total polarization charges = 0.01602 SCF Done: E(RB3LYP) = -479.829454482 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006011405 -0.000968833 -0.001425066 2 8 0.007720088 0.003734855 -0.001111526 3 6 -0.008165594 0.015449458 0.012644452 4 6 -0.008122696 -0.030004894 0.001173608 5 6 0.008926561 0.012832306 -0.005677410 6 7 0.007259246 0.001048543 -0.003297800 7 6 -0.000762309 0.001817936 0.002494734 8 1 0.000229075 -0.000205354 0.000088475 9 1 0.000293401 -0.000740631 -0.000152250 10 1 0.000258692 -0.000520450 0.000245924 11 6 -0.003771201 -0.003419708 0.005598879 12 1 0.000563560 0.000056143 -0.002318741 13 1 0.001502660 0.000124817 -0.000064410 14 1 -0.000293036 0.001339472 -0.001934950 15 1 -0.008099768 0.003724087 -0.001543466 16 8 0.002623734 -0.004021877 -0.001860991 17 1 0.000965356 0.000989799 -0.001404707 18 6 0.002670199 -0.000527533 -0.000826985 19 1 -0.000017950 0.000042595 0.000093491 20 1 -0.000423643 0.000242277 0.000340482 21 1 -0.000544446 0.000464447 0.000057053 22 1 0.001354883 -0.001478590 0.000921677 23 1 0.001844593 0.000021137 -0.002040472 ------------------------------------------------------------------- Cartesian Forces: Max 0.030004894 RMS 0.005521824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024141018 RMS 0.003750939 Search for a local minimum. Step number 7 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 DE= 2.19D-04 DEPred=-1.64D-03 R=-1.34D-01 Trust test=-1.34D-01 RLast= 8.40D-01 DXMaxT set to 2.98D-01 ITU= -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00431 0.00583 0.00869 0.00952 Eigenvalues --- 0.01112 0.01366 0.01891 0.02231 0.02449 Eigenvalues --- 0.02552 0.04979 0.05519 0.05798 0.05878 Eigenvalues --- 0.06110 0.07480 0.07499 0.07661 0.07788 Eigenvalues --- 0.11223 0.13543 0.15964 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16301 0.17501 0.22064 0.22433 Eigenvalues --- 0.24682 0.24888 0.24989 0.26251 0.29463 Eigenvalues --- 0.30922 0.33975 0.34236 0.34277 0.34556 Eigenvalues --- 0.34567 0.34591 0.34609 0.34612 0.34646 Eigenvalues --- 0.34667 0.35009 0.35014 0.35567 0.37416 Eigenvalues --- 0.37503 0.38288 0.39187 0.44719 0.47743 Eigenvalues --- 0.52636 0.56988 0.79309 RFO step: Lambda=-3.27907297D-03 EMin= 1.51240064D-03 Quartic linear search produced a step of -0.45294. Iteration 1 RMS(Cart)= 0.08095259 RMS(Int)= 0.00692862 Iteration 2 RMS(Cart)= 0.01387663 RMS(Int)= 0.00131814 Iteration 3 RMS(Cart)= 0.00015769 RMS(Int)= 0.00131423 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00131423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70671 0.00242 0.00878 -0.00203 0.00676 2.71347 R2 2.87117 -0.00118 -0.00392 -0.00150 -0.00542 2.86575 R3 2.06996 -0.00077 -0.00037 -0.00303 -0.00339 2.06656 R4 2.07584 -0.00117 -0.00222 -0.00262 -0.00484 2.07100 R5 2.57880 -0.00618 -0.01055 -0.00884 -0.01939 2.55941 R6 2.58981 -0.00995 0.00008 -0.05012 -0.05004 2.53977 R7 2.55570 0.00391 0.00425 0.01253 0.01678 2.57248 R8 2.62339 -0.00594 -0.00199 -0.00345 -0.00544 2.61795 R9 2.53872 0.00484 -0.00367 0.01191 0.00824 2.54696 R10 2.07595 -0.00376 -0.00179 -0.01385 -0.01564 2.06031 R11 2.74723 0.00037 0.00112 0.00112 0.00225 2.74948 R12 2.76284 -0.00264 -0.00155 -0.00711 -0.00866 2.75418 R13 2.05704 0.00013 0.00002 -0.00060 -0.00058 2.05645 R14 2.06580 0.00039 -0.00075 0.00189 0.00114 2.06695 R15 2.06811 0.00013 0.00007 0.00017 0.00023 2.06835 R16 2.04977 0.00091 0.00183 -0.00126 0.00057 2.05034 R17 2.07025 0.00020 -0.00153 0.00288 0.00135 2.07160 R18 2.05760 0.00067 0.00026 0.00196 0.00222 2.05982 R19 1.83224 -0.00151 -0.00026 -0.03209 -0.03235 1.79989 R20 2.06244 -0.00002 0.00027 -0.00116 -0.00089 2.06156 R21 2.06041 0.00034 0.00017 0.00125 0.00142 2.06183 R22 2.06043 0.00037 0.00013 0.00161 0.00174 2.06217 A1 1.87978 -0.00030 -0.00049 -0.00245 -0.00288 1.87690 A2 1.92046 -0.00057 -0.00333 -0.00970 -0.01306 1.90740 A3 1.92759 -0.00120 -0.00546 -0.00840 -0.01390 1.91369 A4 1.91664 0.00154 0.00319 0.01617 0.01926 1.93590 A5 1.89866 0.00223 0.00805 0.01915 0.02710 1.92576 A6 1.92015 -0.00161 -0.00187 -0.01393 -0.01621 1.90395 A7 2.15189 -0.00769 -0.00649 -0.01131 -0.01779 2.13410 A8 2.07973 0.00300 0.00249 -0.02276 -0.02654 2.05319 A9 2.01087 0.00348 -0.00201 0.06091 0.05214 2.06301 A10 2.19258 -0.00650 -0.00073 -0.03733 -0.04410 2.14848 A11 1.93893 0.02414 0.01347 0.07409 0.08755 2.02648 A12 2.16337 0.00771 0.00191 0.04281 0.04488 2.20825 A13 2.20935 -0.01246 -0.01177 -0.08493 -0.09654 2.11281 A14 1.90837 0.00468 0.01073 0.04112 0.05201 1.96039 A15 2.12717 0.00026 -0.00197 0.00324 0.00036 2.12753 A16 2.13811 -0.00233 -0.00623 -0.00161 -0.00872 2.12939 A17 2.01757 0.00208 0.00736 -0.00022 0.00625 2.02382 A18 1.91777 0.00002 -0.00134 -0.00043 -0.00177 1.91601 A19 1.92618 0.00068 -0.00073 0.00869 0.00795 1.93412 A20 1.92860 0.00071 0.00138 0.00334 0.00469 1.93330 A21 1.90365 -0.00059 -0.00048 -0.00641 -0.00688 1.89677 A22 1.89987 -0.00054 -0.00015 -0.00452 -0.00467 1.89521 A23 1.88718 -0.00031 0.00134 -0.00098 0.00032 1.88750 A24 1.91024 0.00033 0.00245 0.00196 0.00435 1.91459 A25 1.92144 0.00087 0.00501 0.00431 0.00925 1.93069 A26 1.89994 0.00153 -0.00063 0.00662 0.00597 1.90590 A27 1.88242 0.00066 0.00037 0.01538 0.01564 1.89806 A28 1.94805 -0.00243 -0.00832 -0.02117 -0.02950 1.91856 A29 1.90177 -0.00096 0.00119 -0.00697 -0.00581 1.89596 A30 1.95728 0.00030 0.00565 -0.00148 0.00418 1.96146 A31 1.91203 -0.00018 -0.00004 -0.00603 -0.00606 1.90597 A32 1.92852 0.00056 0.00105 0.00565 0.00667 1.93519 A33 1.92484 0.00080 0.00213 0.00774 0.00985 1.93469 A34 1.89933 -0.00033 -0.00166 -0.00287 -0.00451 1.89481 A35 1.89862 -0.00036 -0.00141 -0.00281 -0.00420 1.89442 A36 1.90003 -0.00052 -0.00017 -0.00191 -0.00215 1.89788 D1 -3.12387 0.00023 -0.00675 0.00104 -0.00572 -3.12959 D2 -1.03505 0.00159 -0.00510 0.01355 0.00831 -1.02674 D3 1.08817 -0.00160 -0.01308 -0.01587 -0.02880 1.05937 D4 3.14097 0.00018 0.00023 0.00020 0.00041 3.14138 D5 -1.04981 0.00000 -0.00119 -0.00366 -0.00488 -1.05468 D6 1.05171 0.00024 0.00067 0.00265 0.00334 1.05505 D7 1.04973 0.00016 0.00271 0.00410 0.00689 1.05662 D8 -3.14104 -0.00001 0.00129 0.00024 0.00160 -3.13944 D9 -1.03953 0.00023 0.00316 0.00655 0.00981 -1.02972 D10 -1.05262 -0.00018 -0.00206 -0.00050 -0.00264 -1.05526 D11 1.03980 -0.00035 -0.00348 -0.00436 -0.00793 1.03187 D12 3.14131 -0.00012 -0.00161 0.00195 0.00029 -3.14159 D13 3.10351 -0.00428 0.00453 0.07620 0.08284 -3.09683 D14 -0.03408 0.00118 0.01817 -0.13621 -0.12016 -0.15423 D15 2.62927 0.00627 0.16513 -0.19569 -0.02680 2.60247 D16 -0.51678 0.00023 0.14993 0.04098 0.18715 -0.32963 D17 -0.26909 -0.00187 0.05303 0.21591 0.26956 0.00047 D18 2.87680 0.00396 0.06762 -0.01235 0.05465 2.93145 D19 2.85810 0.00072 0.08686 -0.14512 -0.05819 2.79991 D20 -0.36059 -0.00025 0.11224 -0.16165 -0.04948 -0.41007 D21 3.11076 -0.00242 -0.01555 -0.09607 -0.11160 2.99916 D22 -0.06000 -0.00158 0.03086 -0.03514 -0.00424 -0.06425 D23 0.03476 -0.00087 -0.03691 -0.07692 -0.11386 -0.07910 D24 -3.13600 -0.00004 0.00950 -0.01599 -0.00651 3.14067 D25 -0.04992 0.00031 0.06742 0.02974 0.09723 0.04731 D26 2.05004 0.00002 0.06551 0.02703 0.09259 2.14263 D27 -2.14673 0.00052 0.06759 0.03351 0.10118 -2.04554 D28 3.11895 -0.00040 0.02350 -0.02722 -0.00378 3.11518 D29 -1.06427 -0.00069 0.02159 -0.02992 -0.00842 -1.07269 D30 1.02215 -0.00020 0.02368 -0.02345 0.00018 1.02232 D31 -0.40994 -0.00120 -0.11341 -0.04758 -0.16093 -0.57088 D32 1.65625 0.00033 -0.10838 -0.02502 -0.13328 1.52296 D33 -2.54339 0.00062 -0.10430 -0.02691 -0.13111 -2.67450 D34 2.70418 -0.00043 -0.06937 0.00985 -0.05965 2.64453 D35 -1.51281 0.00110 -0.06435 0.03241 -0.03200 -1.54482 D36 0.57074 0.00138 -0.06027 0.03052 -0.02983 0.54091 Item Value Threshold Converged? Maximum Force 0.024141 0.000450 NO RMS Force 0.003751 0.000300 NO Maximum Displacement 0.293077 0.001800 NO RMS Displacement 0.089468 0.001200 NO Predicted change in Energy=-2.998460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005719 -0.031492 -0.153446 2 8 0 1.270903 0.619897 0.038454 3 6 0 2.439475 0.060898 -0.356900 4 6 0 3.573675 0.728314 -0.084029 5 6 0 4.700239 -0.047787 0.134477 6 7 0 5.982516 0.360318 0.058567 7 6 0 7.086213 -0.490737 0.476267 8 1 0 6.705323 -1.461371 0.787771 9 1 0 7.794541 -0.639197 -0.343849 10 1 0 7.626123 -0.041977 1.315962 11 6 0 6.339957 1.711255 -0.355396 12 1 0 5.619079 2.074354 -1.080452 13 1 0 6.346275 2.389891 0.505509 14 1 0 7.336634 1.699104 -0.796541 15 1 0 4.614326 -1.085015 0.459227 16 8 0 2.421970 -1.230876 -0.786026 17 1 0 1.548932 -1.610607 -0.757905 18 6 0 -1.069426 0.888915 0.391214 19 1 0 -2.045011 0.419058 0.258565 20 1 0 -0.916856 1.078395 1.454824 21 1 0 -1.068845 1.842985 -0.138485 22 1 0 -0.145325 -0.220120 -1.219992 23 1 0 -0.002297 -0.986512 0.384071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435905 0.000000 3 C 2.443992 1.354380 0.000000 4 C 3.648620 2.308574 1.343991 0.000000 5 C 4.703370 3.495050 2.316100 1.385361 0.000000 6 N 5.993377 4.718801 3.579861 2.440957 1.347793 7 C 7.123260 5.936583 4.752961 3.760045 2.450692 8 H 6.914849 5.867373 4.671726 3.919435 2.538773 9 H 7.814813 6.655023 5.400651 4.444469 3.186418 10 H 7.760788 6.516052 5.450722 4.356107 3.155430 11 C 6.572710 5.200143 4.235261 2.948242 2.454155 12 H 6.066608 4.719537 3.832416 2.643551 2.612241 13 H 6.819088 5.395407 4.629368 3.285682 2.964688 14 H 7.559818 6.217314 5.182583 3.950945 3.296816 15 H 4.767026 3.776540 2.590203 2.160149 1.090268 16 O 2.770730 2.330254 1.361299 2.378581 2.727185 17 H 2.289209 2.384666 1.935923 3.166108 3.628979 18 C 1.516489 2.382005 3.682075 4.670121 5.850843 19 H 2.139683 3.329274 4.540671 5.637609 6.762525 20 H 2.160909 2.646245 3.947480 4.759778 5.879061 21 H 2.160689 2.646068 3.941047 4.774772 6.077160 22 H 1.093579 2.072442 2.739542 4.002612 5.034261 23 H 1.095925 2.078711 2.758325 3.993410 4.801807 6 7 8 9 10 6 N 0.000000 7 C 1.454962 0.000000 8 H 2.091109 1.088229 0.000000 9 H 2.108175 1.093782 1.772831 0.000000 10 H 2.108158 1.094521 1.772438 1.772007 0.000000 11 C 1.457450 2.469276 3.392031 2.764158 2.742533 12 H 2.089826 3.339992 4.143855 3.555078 3.774902 13 H 2.109798 2.974287 3.878248 3.463273 2.865106 14 H 2.087389 2.545221 3.591267 2.425337 2.752787 15 H 2.030137 2.542377 2.149849 3.310204 3.300431 16 O 3.990329 4.888389 4.569144 5.423110 5.737164 17 H 4.920146 5.782626 5.385141 6.334249 6.610127 18 C 7.079545 8.271947 8.131901 9.024708 8.793992 19 H 8.030233 9.179018 8.965735 9.914615 9.739686 20 H 7.075768 8.213942 8.061822 9.059458 8.617250 21 H 7.208247 8.504655 8.497906 9.206683 9.015042 22 H 6.286657 7.432743 7.245909 7.999045 8.176687 23 H 6.143118 7.106424 6.736515 7.838442 7.742956 11 12 13 14 15 11 C 0.000000 12 H 1.084994 0.000000 13 H 1.096241 1.773034 0.000000 14 H 1.090010 1.780846 1.775762 0.000000 15 H 3.385341 3.655373 3.882880 4.091360 0.000000 16 O 4.918556 4.607900 5.493468 5.721784 2.525541 17 H 5.843860 5.499915 6.372966 6.667321 3.339805 18 C 7.492171 6.950336 7.566942 8.528130 6.017147 19 H 8.506139 7.954322 8.623157 9.527173 6.830027 20 H 7.505913 7.080819 7.441390 8.577529 6.022086 21 H 7.413147 6.757896 7.463099 8.432427 6.420972 22 H 6.821776 6.205839 7.206274 7.735790 5.120752 23 H 6.931735 6.566095 7.191607 7.903562 4.618286 16 17 18 19 20 16 O 0.000000 17 H 0.952460 0.000000 18 C 4.250794 3.797878 0.000000 19 H 4.875179 4.250785 1.090929 0.000000 20 H 4.637014 4.266967 1.091076 1.771580 0.000000 21 H 4.696139 4.377640 1.091253 1.771472 1.773791 22 H 2.793019 2.239974 2.163309 2.490680 3.071814 23 H 2.702945 2.024824 2.157786 2.482752 2.499354 21 22 23 21 H 0.000000 22 H 2.505783 0.000000 23 H 3.068655 1.783488 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.245030 0.232647 -0.040360 2 8 0 1.971000 -0.418827 0.079018 3 6 0 0.812792 0.187203 -0.275424 4 6 0 -0.331320 -0.489094 -0.075576 5 6 0 -1.451913 0.276916 0.201419 6 7 0 -2.737538 -0.107787 0.076053 7 6 0 -3.836642 0.714516 0.558446 8 1 0 -3.448906 1.648404 0.960637 9 1 0 -4.534380 0.944978 -0.251744 10 1 0 -4.390394 0.197644 1.348496 11 6 0 -3.104741 -1.411351 -0.462503 12 1 0 -2.379893 -1.715426 -1.210398 13 1 0 -3.127628 -2.165219 0.333049 14 1 0 -4.096367 -1.347702 -0.910551 15 1 0 -1.358559 1.279320 0.619936 16 8 0 0.848658 1.512310 -0.585165 17 1 0 1.725311 1.877819 -0.514013 18 6 0 4.304364 -0.745749 0.428990 19 1 0 5.286260 -0.277082 0.349251 20 1 0 4.138215 -1.029228 1.469414 21 1 0 4.299447 -1.647724 -0.185216 22 1 0 3.409676 0.515561 -1.083800 23 1 0 3.257307 1.134773 0.581791 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8765799 0.4788596 0.4452171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.6232398913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.00D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006499 -0.000357 0.001271 Ang= -0.76 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.008077 -0.000058 -0.000596 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. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1238 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1450 724. Error on total polarization charges = 0.01583 SCF Done: E(RB3LYP) = -479.829244920 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089934 -0.000350736 -0.001680779 2 8 -0.003787527 -0.000065822 -0.007463138 3 6 0.001982172 -0.002043757 0.029821026 4 6 0.017203227 -0.005916332 -0.007076458 5 6 -0.001187118 0.012035139 -0.005369557 6 7 0.000018437 -0.001911403 -0.001560240 7 6 -0.001190441 -0.000344595 0.001328393 8 1 -0.000255242 -0.000276470 0.000174467 9 1 -0.000576928 0.000360521 -0.000036306 10 1 0.000026621 0.000215433 0.000233281 11 6 -0.001851761 -0.001122630 0.002010649 12 1 -0.000473157 0.001019399 -0.000715210 13 1 0.000048400 0.000095928 -0.000538740 14 1 -0.000301758 -0.000133460 -0.000584151 15 1 0.000473629 -0.001326008 0.002449614 16 8 0.007137275 0.008085152 -0.008740459 17 1 -0.014522502 -0.006277080 -0.001194757 18 6 0.000260370 -0.001427630 -0.000871718 19 1 -0.000771950 0.000186047 0.000244076 20 1 0.000216592 -0.000219211 -0.000158445 21 1 0.000287631 -0.000437767 -0.000062625 22 1 -0.000987822 -0.000246054 -0.000571139 23 1 -0.000658212 0.000101337 0.000362216 ------------------------------------------------------------------- Cartesian Forces: Max 0.029821026 RMS 0.005393767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015779842 RMS 0.004022896 Search for a local minimum. Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.08659318 RMS(Int)= 0.00814114 Iteration 2 RMS(Cart)= 0.00996037 RMS(Int)= 0.00017443 Iteration 3 RMS(Cart)= 0.00020519 RMS(Int)= 0.00000010 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 3 4 5 7 6 DE= 2.19D-04 DEPred=-3.00D-03 R=-7.30D-02 Trust test=-7.30D-02 RLast= 8.40D-01 DXMaxT set to 1.49D-01 ITU= -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45294. Iteration 1 RMS(Cart)= 0.14795765 RMS(Int)= 0.00615077 Iteration 2 RMS(Cart)= 0.01121199 RMS(Int)= 0.00027988 Iteration 3 RMS(Cart)= 0.00005593 RMS(Int)= 0.00027839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70671 0.00242 0.00878 0.00000 0.01554 2.72225 R2 2.87117 -0.00118 -0.00392 0.00000 -0.00934 2.86183 R3 2.06996 -0.00077 -0.00037 0.00000 -0.00376 2.06620 R4 2.07584 -0.00117 -0.00222 0.00000 -0.00706 2.06878 R5 2.57880 -0.00618 -0.01055 0.00000 -0.02994 2.54885 R6 2.58981 -0.00995 0.00008 0.00000 -0.04996 2.53985 R7 2.55570 0.00391 0.00425 0.00000 0.02104 2.57674 R8 2.62339 -0.00594 -0.00199 0.00000 -0.00742 2.61597 R9 2.53872 0.00484 -0.00367 0.00000 0.00457 2.54329 R10 2.07595 -0.00376 -0.00179 0.00000 -0.01743 2.05852 R11 2.74723 0.00037 0.00112 0.00000 0.00337 2.75060 R12 2.76284 -0.00264 -0.00155 0.00000 -0.01021 2.75263 R13 2.05704 0.00013 0.00002 0.00000 -0.00056 2.05648 R14 2.06580 0.00039 -0.00075 0.00000 0.00040 2.06620 R15 2.06811 0.00013 0.00007 0.00000 0.00030 2.06841 R16 2.04977 0.00091 0.00183 0.00000 0.00241 2.05218 R17 2.07025 0.00020 -0.00153 0.00000 -0.00019 2.07006 R18 2.05760 0.00067 0.00026 0.00000 0.00248 2.06008 R19 1.83224 -0.00151 -0.00026 0.00000 -0.03261 1.79963 R20 2.06244 -0.00002 0.00027 0.00000 -0.00061 2.06183 R21 2.06041 0.00034 0.00017 0.00000 0.00159 2.06200 R22 2.06043 0.00037 0.00013 0.00000 0.00186 2.06230 A1 1.87978 -0.00030 -0.00049 0.00000 -0.00334 1.87645 A2 1.92046 -0.00057 -0.00333 0.00000 -0.01640 1.90406 A3 1.92759 -0.00120 -0.00546 0.00000 -0.01938 1.90821 A4 1.91664 0.00154 0.00319 0.00000 0.02239 1.93903 A5 1.89866 0.00223 0.00805 0.00000 0.03510 1.93376 A6 1.92015 -0.00161 -0.00187 0.00000 -0.01829 1.90186 A7 2.15189 -0.00769 -0.00649 0.00000 -0.02428 2.12761 A8 2.07973 0.00300 0.00249 0.00000 -0.02316 2.05657 A9 2.01087 0.00348 -0.00201 0.00000 0.05109 2.06196 A10 2.19258 -0.00650 -0.00073 0.00000 -0.04393 2.14865 A11 1.93893 0.02414 0.01347 0.00000 0.10102 2.03995 A12 2.16337 0.00771 0.00191 0.00000 0.04683 2.21020 A13 2.20935 -0.01246 -0.01177 0.00000 -0.10827 2.10107 A14 1.90837 0.00468 0.01073 0.00000 0.06280 1.97118 A15 2.12717 0.00026 -0.00197 0.00000 -0.00260 2.12457 A16 2.13811 -0.00233 -0.00623 0.00000 -0.01589 2.12221 A17 2.01757 0.00208 0.00736 0.00000 0.01260 2.03017 A18 1.91777 0.00002 -0.00134 0.00000 -0.00311 1.91467 A19 1.92618 0.00068 -0.00073 0.00000 0.00722 1.93339 A20 1.92860 0.00071 0.00138 0.00000 0.00607 1.93467 A21 1.90365 -0.00059 -0.00048 0.00000 -0.00735 1.89629 A22 1.89987 -0.00054 -0.00015 0.00000 -0.00481 1.89506 A23 1.88718 -0.00031 0.00134 0.00000 0.00164 1.88882 A24 1.91024 0.00033 0.00245 0.00000 0.00675 1.91699 A25 1.92144 0.00087 0.00501 0.00000 0.01421 1.93564 A26 1.89994 0.00153 -0.00063 0.00000 0.00532 1.90525 A27 1.88242 0.00066 0.00037 0.00000 0.01594 1.89836 A28 1.94805 -0.00243 -0.00832 0.00000 -0.03783 1.91023 A29 1.90177 -0.00096 0.00119 0.00000 -0.00465 1.89712 A30 1.95728 0.00030 0.00565 0.00000 0.00983 1.96711 A31 1.91203 -0.00018 -0.00004 0.00000 -0.00610 1.90593 A32 1.92852 0.00056 0.00105 0.00000 0.00772 1.93623 A33 1.92484 0.00080 0.00213 0.00000 0.01197 1.93681 A34 1.89933 -0.00033 -0.00166 0.00000 -0.00617 1.89316 A35 1.89862 -0.00036 -0.00141 0.00000 -0.00561 1.89301 A36 1.90003 -0.00052 -0.00017 0.00000 -0.00235 1.89768 D1 -3.12387 0.00023 -0.00675 0.00000 -0.01248 -3.13635 D2 -1.03505 0.00159 -0.00510 0.00000 0.00314 -1.03191 D3 1.08817 -0.00160 -0.01308 0.00000 -0.04180 1.04637 D4 3.14097 0.00018 0.00023 0.00000 0.00063 -3.14159 D5 -1.04981 0.00000 -0.00119 0.00000 -0.00608 -1.05589 D6 1.05171 0.00024 0.00067 0.00000 0.00402 1.05572 D7 1.04973 0.00016 0.00271 0.00000 0.00965 1.05937 D8 -3.14104 -0.00001 0.00129 0.00000 0.00293 -3.13811 D9 -1.03953 0.00023 0.00316 0.00000 0.01303 -1.02650 D10 -1.05262 -0.00018 -0.00206 0.00000 -0.00474 -1.05736 D11 1.03980 -0.00035 -0.00348 0.00000 -0.01146 1.02834 D12 -3.14187 -0.00012 -0.00161 0.00000 -0.00136 3.13995 D13 -3.17967 -0.00428 0.00453 0.00000 0.08730 -3.09237 D14 -0.03408 0.00118 0.01817 0.00000 -0.10192 -0.13599 D15 2.62927 0.00627 0.16513 0.00000 0.13793 2.76719 D16 -0.51678 0.00023 0.14993 0.00000 0.33748 -0.17930 D17 -0.26909 -0.00187 0.05303 0.00000 0.32241 0.05332 D18 2.87680 0.00396 0.06762 0.00000 0.12245 2.99925 D19 2.85810 0.00072 0.08686 0.00000 0.02925 2.88735 D20 -0.36059 -0.00025 0.11224 0.00000 0.06219 -0.29840 D21 3.11076 -0.00242 -0.01555 0.00000 -0.12662 2.98414 D22 -0.06000 -0.00158 0.03086 0.00000 0.02670 -0.03331 D23 0.03476 -0.00087 -0.03691 0.00000 -0.15085 -0.11609 D24 3.14718 -0.00004 0.00950 0.00000 0.00247 -3.13354 D25 -0.04992 0.00031 0.06742 0.00000 0.16480 0.11488 D26 2.05004 0.00002 0.06551 0.00000 0.15825 2.20829 D27 -2.14673 0.00052 0.06759 0.00000 0.16893 -1.97779 D28 3.11895 -0.00040 0.02350 0.00000 0.01957 3.13853 D29 -1.06427 -0.00069 0.02159 0.00000 0.01302 -1.05126 D30 1.02215 -0.00020 0.02368 0.00000 0.02371 1.04585 D31 -0.40994 -0.00120 -0.11341 0.00000 -0.27433 -0.68427 D32 1.65625 0.00033 -0.10838 0.00000 -0.24161 1.41464 D33 -2.54339 0.00062 -0.10430 0.00000 -0.23536 -2.77875 D34 2.70418 -0.00043 -0.06937 0.00000 -0.12909 2.57510 D35 -1.51281 0.00110 -0.06435 0.00000 -0.09637 -1.60918 D36 0.57074 0.00138 -0.06027 0.00000 -0.09012 0.48062 Item Value Threshold Converged? Maximum Force 0.015780 0.000450 NO RMS Force 0.004023 0.000300 NO Maximum Displacement 0.461908 0.001800 NO RMS Displacement 0.149713 0.001200 NO Predicted change in Energy=-2.912806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000358 -0.035652 -0.113838 2 8 0 1.275381 0.619922 0.019965 3 6 0 2.432952 -0.005968 -0.275910 4 6 0 3.579538 0.663252 -0.066367 5 6 0 4.730000 -0.094135 0.071899 6 7 0 5.997937 0.353377 0.013737 7 6 0 7.126511 -0.496623 0.363687 8 1 0 6.779120 -1.512158 0.543340 9 1 0 7.862308 -0.516676 -0.444828 10 1 0 7.622517 -0.132455 1.268902 11 6 0 6.301835 1.752529 -0.254207 12 1 0 5.619683 2.140579 -1.004810 13 1 0 6.204446 2.354825 0.655586 14 1 0 7.326178 1.832830 -0.618485 15 1 0 4.665373 -1.159817 0.288146 16 8 0 2.389545 -1.339714 -0.556094 17 1 0 1.502759 -1.686881 -0.555173 18 6 0 -1.068241 0.957957 0.293368 19 1 0 -2.048861 0.488391 0.202089 20 1 0 -0.931686 1.274792 1.328553 21 1 0 -1.046322 1.840025 -0.348858 22 1 0 -0.132662 -0.352270 -1.151981 23 1 0 -0.023814 -0.918436 0.533170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440552 0.000000 3 C 2.438882 1.348796 0.000000 4 C 3.647790 2.306181 1.344032 0.000000 5 C 4.734364 3.528026 2.324903 1.384310 0.000000 6 N 6.012251 4.730076 3.594738 2.439486 1.345851 7 C 7.157709 5.966619 4.762282 3.756498 2.447530 8 H 6.969454 5.925440 4.672148 3.916820 2.536127 9 H 7.884317 6.700410 5.455938 4.458428 3.202639 10 H 7.747876 6.512454 5.416091 4.331487 3.130646 11 C 6.552476 5.159768 4.249828 2.938148 2.446872 12 H 6.092182 4.715456 3.910782 2.688004 2.635296 13 H 6.693727 5.263989 4.545899 3.205118 2.917549 14 H 7.577864 6.204104 5.238530 3.963592 3.306050 15 H 4.816056 3.838156 2.575507 2.151348 1.089320 16 O 2.758225 2.326668 1.363550 2.380712 2.724623 17 H 2.276114 2.388268 1.941318 3.174124 3.653100 18 C 1.514413 2.383606 3.675809 4.670985 5.897079 19 H 2.137941 3.331824 4.534260 5.637510 6.805089 20 H 2.159890 2.648094 3.941501 4.761399 5.958844 21 H 2.160425 2.648582 3.939334 4.781545 6.106055 22 H 1.093385 2.073933 2.733093 3.998783 5.020955 23 H 1.094750 2.077940 2.742792 3.980619 4.846751 6 7 8 9 10 6 N 0.000000 7 C 1.455557 0.000000 8 H 2.090682 1.088241 0.000000 9 H 2.107879 1.093387 1.772218 0.000000 10 H 2.109677 1.094557 1.772383 1.772568 0.000000 11 C 1.456631 2.473978 3.394417 2.760562 2.759932 12 H 2.091555 3.331389 4.133226 3.521924 3.787848 13 H 2.111969 3.011008 3.911063 3.493557 2.928079 14 H 2.086315 2.535918 3.583023 2.416148 2.740874 15 H 2.034892 2.550046 2.158053 3.342345 3.280558 16 O 4.026383 4.898535 4.528450 5.535423 5.672045 17 H 4.969199 5.821306 5.392332 6.467257 6.572286 18 C 7.097505 8.323143 8.230737 9.081529 8.813055 19 H 8.050134 9.229508 9.058250 9.982982 9.749826 20 H 7.113186 8.306829 8.236515 9.148145 8.669388 21 H 7.208549 8.530114 8.559830 9.215581 9.036404 22 H 6.280213 7.417121 7.210561 8.027866 8.127226 23 H 6.176472 7.164761 6.828801 7.956683 7.721752 11 12 13 14 15 11 C 0.000000 12 H 1.085965 0.000000 13 H 1.095431 1.773348 0.000000 14 H 1.090149 1.776536 1.775956 0.000000 15 H 3.384363 3.670839 3.854409 4.105825 0.000000 16 O 4.995910 4.769442 5.447133 5.868498 2.434029 17 H 5.911959 5.639210 6.317214 6.804747 3.315285 18 C 7.432981 6.914636 7.414473 8.489001 6.112227 19 H 8.458154 7.936807 8.473860 9.506430 6.914112 20 H 7.420053 7.008181 7.248705 8.502627 6.191675 21 H 7.349288 6.704941 7.338090 8.376843 6.482923 22 H 6.829270 6.270999 7.124226 7.790608 5.074174 23 H 6.911430 6.600911 7.037077 7.932097 4.701785 16 17 18 19 20 16 O 0.000000 17 H 0.952321 0.000000 18 C 4.237589 3.784868 0.000000 19 H 4.859656 4.233114 1.091073 0.000000 20 H 4.627971 4.271586 1.091164 1.770714 0.000000 21 H 4.686029 4.356540 1.091320 1.770746 1.773791 22 H 2.773383 2.193620 2.163570 2.492395 3.072266 23 H 2.681096 2.026184 2.160829 2.487889 2.503420 21 22 23 21 H 0.000000 22 H 2.507177 0.000000 23 H 3.071254 1.781047 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.250321 0.228645 -0.028958 2 8 0 1.968527 -0.423631 0.053092 3 6 0 0.818290 0.229152 -0.211632 4 6 0 -0.335095 -0.442585 -0.053847 5 6 0 -1.480834 0.313921 0.123062 6 7 0 -2.751633 -0.118643 0.026768 7 6 0 -3.876540 0.716725 0.420964 8 1 0 -3.522889 1.715997 0.667244 9 1 0 -4.605399 0.793868 -0.390397 10 1 0 -4.382846 0.300117 1.297405 11 6 0 -3.063997 -1.495524 -0.331562 12 1 0 -2.378607 -1.840902 -1.099855 13 1 0 -2.978807 -2.154914 0.539023 14 1 0 -4.085854 -1.544260 -0.708201 15 1 0 -1.409850 1.363235 0.406822 16 8 0 0.874244 1.577546 -0.406494 17 1 0 1.763625 1.916702 -0.376658 18 6 0 4.307131 -0.797414 0.322897 19 1 0 5.292046 -0.331046 0.269200 20 1 0 4.159533 -1.177939 1.334853 21 1 0 4.283808 -1.636904 -0.374019 22 1 0 3.393690 0.609175 -1.043913 23 1 0 3.275147 1.068534 0.672789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8835599 0.4808459 0.4400114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4438895053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.00D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.005027 -0.000047 0.000203 Ang= -0.58 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000162 0.000492 -0.001101 Ang= -0.14 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. Inv3: Mode=1 IEnd= 10079667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1597 369. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1393 921. Error on total polarization charges = 0.01607 SCF Done: E(RB3LYP) = -479.828312651 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988663 -0.000237164 -0.000959604 2 8 -0.005488209 -0.001634648 -0.006385569 3 6 0.003455289 -0.005677521 0.025835858 4 6 0.019243504 0.006480663 -0.008081525 5 6 -0.003867412 0.005685157 -0.002767243 6 7 -0.002882968 -0.002125595 -0.000789607 7 6 -0.000766596 -0.001053694 0.000569349 8 1 -0.000305446 -0.000195754 0.000131480 9 1 -0.000735632 0.000472801 0.000024436 10 1 -0.000063582 0.000431912 0.000111297 11 6 -0.000391608 0.000342570 -0.000400968 12 1 -0.000680190 0.000898369 0.000265140 13 1 -0.000265627 -0.000054430 -0.000319822 14 1 -0.000277821 -0.000550238 -0.000059465 15 1 0.003215342 -0.002733017 0.003809586 16 8 0.006080310 0.007598822 -0.009486761 17 1 -0.014272453 -0.006083430 -0.001316929 18 6 -0.000635484 -0.001177520 -0.000335216 19 1 -0.000694495 0.000198596 0.000152437 20 1 0.000318799 -0.000285843 -0.000211818 21 1 0.000436066 -0.000535014 -0.000026114 22 1 -0.001154836 0.000129875 -0.000693734 23 1 -0.001255611 0.000105104 0.000934791 ------------------------------------------------------------------- Cartesian Forces: Max 0.025835858 RMS 0.005115466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015505408 RMS 0.003751900 Search for a local minimum. Step number 9 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 9 6 ITU= 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65951. Iteration 1 RMS(Cart)= 0.14084733 RMS(Int)= 0.00514239 Iteration 2 RMS(Cart)= 0.01086133 RMS(Int)= 0.00034230 Iteration 3 RMS(Cart)= 0.00006091 RMS(Int)= 0.00034186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72225 0.00271 0.00254 0.00000 0.00254 2.72479 R2 2.86183 -0.00090 0.00045 0.00000 0.00045 2.86228 R3 2.06620 0.00076 0.00195 0.00000 0.00195 2.06815 R4 2.06878 0.00050 0.00142 0.00000 0.00142 2.07020 R5 2.54885 0.00317 0.00438 0.00000 0.00438 2.55324 R6 2.53985 0.01305 0.03306 0.00000 0.03306 2.57292 R7 2.57674 0.00100 -0.00768 0.00000 -0.00768 2.56905 R8 2.61597 -0.00641 0.00200 0.00000 0.00200 2.61797 R9 2.54329 -0.00658 -0.00836 0.00000 -0.00836 2.53493 R10 2.05852 0.00324 0.00889 0.00000 0.00889 2.06740 R11 2.75060 -0.00106 -0.00058 0.00000 -0.00058 2.75002 R12 2.75263 0.00038 0.00448 0.00000 0.00448 2.75711 R13 2.05648 0.00030 0.00040 0.00000 0.00040 2.05688 R14 2.06620 -0.00052 -0.00135 0.00000 -0.00135 2.06485 R15 2.06841 0.00021 -0.00010 0.00000 -0.00010 2.06831 R16 2.05218 0.00057 0.00108 0.00000 0.00108 2.05326 R17 2.07006 -0.00027 -0.00211 0.00000 -0.00211 2.06796 R18 2.06008 -0.00028 -0.00125 0.00000 -0.00125 2.05883 R19 1.79963 0.01551 0.02113 0.00000 0.02113 1.82075 R20 2.06183 0.00053 0.00080 0.00000 0.00080 2.06263 R21 2.06200 -0.00024 -0.00080 0.00000 -0.00080 2.06120 R22 2.06230 -0.00041 -0.00105 0.00000 -0.00105 2.06125 A1 1.87645 0.00087 0.00149 0.00000 0.00149 1.87793 A2 1.90406 0.00046 0.00597 0.00000 0.00597 1.91003 A3 1.90821 0.00048 0.00484 0.00000 0.00484 1.91305 A4 1.93903 -0.00112 -0.01013 0.00000 -0.01011 1.92892 A5 1.93376 -0.00143 -0.01143 0.00000 -0.01141 1.92234 A6 1.90186 0.00078 0.00935 0.00000 0.00939 1.91125 A7 2.12761 -0.00254 0.00657 0.00000 0.00657 2.13418 A8 2.05657 0.00980 0.01889 0.00000 0.02058 2.07715 A9 2.06196 -0.01335 -0.03662 0.00000 -0.03491 2.02705 A10 2.14865 0.00606 0.02791 0.00000 0.02959 2.17824 A11 2.03995 0.00196 -0.04702 0.00000 -0.04702 1.99293 A12 2.21020 -0.00340 -0.02811 0.00000 -0.02809 2.18211 A13 2.10107 0.00516 0.05427 0.00000 0.05429 2.15536 A14 1.97118 -0.00182 -0.02579 0.00000 -0.02577 1.94540 A15 2.12457 -0.00105 -0.00115 0.00000 -0.00107 2.12350 A16 2.12221 -0.00126 0.00142 0.00000 0.00149 2.12371 A17 2.03017 0.00230 0.00241 0.00000 0.00249 2.03266 A18 1.91467 0.00001 0.00009 0.00000 0.00009 1.91476 A19 1.93339 -0.00094 -0.00582 0.00000 -0.00581 1.92758 A20 1.93467 -0.00035 -0.00199 0.00000 -0.00199 1.93268 A21 1.89629 0.00052 0.00415 0.00000 0.00415 1.90045 A22 1.89506 0.00032 0.00296 0.00000 0.00296 1.89802 A23 1.88882 0.00049 0.00086 0.00000 0.00087 1.88969 A24 1.91699 0.00081 -0.00089 0.00000 -0.00089 1.91611 A25 1.93564 -0.00005 -0.00208 0.00000 -0.00207 1.93357 A26 1.90525 -0.00072 -0.00443 0.00000 -0.00443 1.90083 A27 1.89836 -0.00068 -0.00997 0.00000 -0.00996 1.88840 A28 1.91023 0.00024 0.01283 0.00000 0.01283 1.92306 A29 1.89712 0.00040 0.00480 0.00000 0.00480 1.90192 A30 1.96711 0.00135 0.00175 0.00000 0.00175 1.96886 A31 1.90593 0.00103 0.00396 0.00000 0.00396 1.90989 A32 1.93623 -0.00061 -0.00355 0.00000 -0.00355 1.93268 A33 1.93681 -0.00085 -0.00479 0.00000 -0.00479 1.93203 A34 1.89316 -0.00008 0.00166 0.00000 0.00165 1.89481 A35 1.89301 0.00002 0.00164 0.00000 0.00164 1.89465 A36 1.89768 0.00052 0.00130 0.00000 0.00130 1.89898 D1 -3.13635 0.00012 -0.00160 0.00000 -0.00160 -3.13795 D2 -1.03191 -0.00046 -0.00950 0.00000 -0.00948 -1.04140 D3 1.04637 0.00104 0.00852 0.00000 0.00851 1.05488 D4 -3.14159 0.00005 -0.00009 0.00000 -0.00009 3.14151 D5 -1.05589 0.00023 0.00227 0.00000 0.00228 -1.05361 D6 1.05572 -0.00010 -0.00167 0.00000 -0.00167 1.05406 D7 1.05937 -0.00040 -0.00241 0.00000 -0.00242 1.05696 D8 -3.13811 -0.00022 -0.00005 0.00000 -0.00005 -3.13817 D9 -1.02650 -0.00055 -0.00399 0.00000 -0.00400 -1.03050 D10 -1.05736 0.00035 0.00013 0.00000 0.00013 -1.05722 D11 1.02834 0.00053 0.00249 0.00000 0.00250 1.03084 D12 3.13995 0.00020 -0.00145 0.00000 -0.00145 3.13850 D13 -3.09237 -0.00794 -0.05098 0.00000 -0.05156 3.13925 D14 -0.13599 0.00709 0.09367 0.00000 0.09424 -0.04175 D15 2.76719 0.00291 0.14947 0.00000 0.14861 2.91580 D16 -0.17930 -0.01076 -0.00427 0.00000 -0.00340 -0.18271 D17 0.05332 -0.00708 -0.13541 0.00000 -0.13570 -0.08238 D18 2.99925 0.00907 0.01770 0.00000 0.01799 3.01724 D19 2.88735 -0.00333 0.10719 0.00000 0.10730 2.99465 D20 -0.29840 -0.00498 0.12241 0.00000 0.12230 -0.17610 D21 2.98414 -0.00099 0.06087 0.00000 0.06093 3.04507 D22 -0.03331 -0.00105 0.02732 0.00000 0.02738 -0.00593 D23 -0.11609 0.00040 0.04575 0.00000 0.04570 -0.07040 D24 -3.13354 0.00034 0.01221 0.00000 0.01214 -3.12139 D25 0.11488 0.00005 -0.01052 0.00000 -0.01052 0.10436 D26 2.20829 0.00011 -0.00898 0.00000 -0.00898 2.19931 D27 -1.97779 -0.00013 -0.01300 0.00000 -0.01300 -1.99079 D28 3.13853 -0.00012 0.02131 0.00000 0.02132 -3.12334 D29 -1.05126 -0.00006 0.02286 0.00000 0.02286 -1.02839 D30 1.04585 -0.00030 0.01884 0.00000 0.01884 1.06469 D31 -0.68427 0.00040 0.01580 0.00000 0.01580 -0.66848 D32 1.41464 0.00005 0.00154 0.00000 0.00152 1.41616 D33 -2.77875 0.00006 0.00336 0.00000 0.00335 -2.77540 D34 2.57510 0.00055 -0.01588 0.00000 -0.01586 2.55923 D35 -1.60918 0.00021 -0.03014 0.00000 -0.03014 -1.63932 D36 0.48062 0.00021 -0.02832 0.00000 -0.02831 0.45231 Item Value Threshold Converged? Maximum Force 0.015505 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.464593 0.001800 NO RMS Displacement 0.142125 0.001200 NO Predicted change in Energy=-4.389163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000899 -0.051090 -0.076601 2 8 0 1.270105 0.625187 0.027477 3 6 0 2.446266 -0.017438 -0.143366 4 6 0 3.605944 0.687322 -0.032830 5 6 0 4.742314 -0.100032 0.056554 6 7 0 6.002146 0.358443 0.011239 7 6 0 7.142628 -0.518487 0.230420 8 1 0 6.802275 -1.548788 0.316260 9 1 0 7.845252 -0.446379 -0.603279 10 1 0 7.670940 -0.244830 1.149081 11 6 0 6.295386 1.778640 -0.149183 12 1 0 5.586843 2.224532 -0.841795 13 1 0 6.213496 2.302626 0.808032 14 1 0 7.311084 1.888898 -0.527573 15 1 0 4.715805 -1.184178 0.200810 16 8 0 2.370163 -1.355605 -0.370779 17 1 0 1.470254 -1.694309 -0.309320 18 6 0 -1.086133 0.975170 0.166957 19 1 0 -2.062938 0.493493 0.094811 20 1 0 -0.987661 1.413528 1.160867 21 1 0 -1.036704 1.772699 -0.575522 22 1 0 -0.099130 -0.486053 -1.075874 23 1 0 -0.055096 -0.845656 0.675501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441897 0.000000 3 C 2.446510 1.351114 0.000000 4 C 3.680152 2.337444 1.361528 0.000000 5 C 4.743537 3.547256 2.306215 1.385371 0.000000 6 N 6.015846 4.739581 3.579032 2.419067 1.341428 7 C 7.163589 5.986293 4.737782 3.745852 2.442711 8 H 6.975396 5.951005 4.640161 3.916450 2.531754 9 H 7.871945 6.691686 5.435491 4.425203 3.191169 10 H 7.769772 6.556341 5.386960 4.334744 3.129126 11 C 6.555436 5.158984 4.247547 2.904756 2.446175 12 H 6.080029 4.684845 3.921410 2.634654 2.631322 13 H 6.702158 5.278275 4.525470 3.180500 2.915795 14 H 7.576657 6.196650 5.239102 3.926400 3.300852 15 H 4.857075 3.895727 2.574984 2.188353 1.094022 16 O 2.720608 2.300493 1.359485 2.411414 2.717753 17 H 2.216603 2.352350 1.947315 3.210886 3.658137 18 C 1.514652 2.386169 3.682311 4.705142 5.927820 19 H 2.141350 3.336324 4.544305 5.673631 6.831193 20 H 2.157240 2.646424 3.942149 4.801406 6.028514 21 H 2.156792 2.646084 3.939852 4.798619 6.107675 22 H 1.094415 2.080154 2.751038 4.023969 4.987082 23 H 1.095504 2.083140 2.759221 4.031746 4.894303 6 7 8 9 10 6 N 0.000000 7 C 1.455247 0.000000 8 H 2.090639 1.088453 0.000000 9 H 2.102953 1.092673 1.774446 0.000000 10 H 2.107960 1.094505 1.774395 1.772505 0.000000 11 C 1.459001 2.477642 3.397845 2.749363 2.769850 12 H 2.093425 3.330805 4.129928 3.505861 3.795365 13 H 2.111728 3.025822 3.927071 3.494489 2.954655 14 H 2.084689 2.529512 3.576118 2.396786 2.737418 15 H 2.017496 2.516643 2.121232 3.314264 3.242594 16 O 4.034254 4.882482 4.489205 5.554940 5.625126 17 H 4.985439 5.818050 5.370566 6.502642 6.532720 18 C 7.116762 8.363465 8.283697 9.076547 8.896027 19 H 8.066648 9.262016 9.100107 9.977120 9.818605 20 H 7.161861 8.408330 8.376859 9.197381 8.815989 21 H 7.203459 8.532324 8.560207 9.155011 9.103172 22 H 6.254643 7.358703 7.120170 7.958525 8.085951 23 H 6.211384 7.218890 6.902680 8.013127 7.763821 11 12 13 14 15 11 C 0.000000 12 H 1.086538 0.000000 13 H 1.094316 1.766557 0.000000 14 H 1.089486 1.784487 1.777558 0.000000 15 H 3.375776 3.669473 3.843123 4.087763 0.000000 16 O 5.027920 4.835936 5.435390 5.913044 2.420359 17 H 5.947178 5.708516 6.302564 6.855823 3.324766 18 C 7.431846 6.863462 7.446993 8.475290 6.190833 19 H 8.460066 7.898917 8.501824 9.497727 6.984066 20 H 7.408934 6.920440 7.264410 8.482097 6.340292 21 H 7.344477 6.644278 7.400030 8.348735 6.514382 22 H 6.846709 6.303361 7.153676 7.800788 5.029999 23 H 6.920669 6.599979 7.016017 7.948949 4.806394 16 17 18 19 20 16 O 0.000000 17 H 0.963501 0.000000 18 C 4.203291 3.726670 0.000000 19 H 4.825798 4.175314 1.091497 0.000000 20 H 4.614002 4.226280 1.090739 1.771768 0.000000 21 H 4.629789 4.286706 1.090766 1.771686 1.773825 22 H 2.711214 2.123782 2.157308 2.487280 3.066090 23 H 2.690099 2.004190 2.153384 2.482328 2.491821 21 22 23 21 H 0.000000 22 H 2.496269 0.000000 23 H 3.063396 1.788454 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.249867 0.244823 -0.019314 2 8 0 1.975174 -0.425666 0.049001 3 6 0 0.804868 0.231903 -0.104285 4 6 0 -0.360553 -0.468111 -0.029891 5 6 0 -1.491917 0.323440 0.082869 6 7 0 -2.754614 -0.123561 0.010639 7 6 0 -3.890389 0.752367 0.256624 8 1 0 -3.543356 1.775905 0.385724 9 1 0 -4.587481 0.718618 -0.584125 10 1 0 -4.427239 0.446347 1.159998 11 6 0 -3.056768 -1.534062 -0.208160 12 1 0 -2.346436 -1.957311 -0.913038 13 1 0 -2.985503 -2.096243 0.728003 14 1 0 -4.070470 -1.621702 -0.597655 15 1 0 -1.458749 1.400775 0.270306 16 8 0 0.892110 1.577448 -0.277768 17 1 0 1.793935 1.906791 -0.196662 18 6 0 4.327801 -0.798298 0.190754 19 1 0 5.308496 -0.321360 0.144582 20 1 0 4.219056 -1.275047 1.165740 21 1 0 4.278062 -1.565322 -0.583179 22 1 0 3.360183 0.718382 -0.999782 23 1 0 3.306082 1.008455 0.764162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9685212 0.4811606 0.4367348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.4401853042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.16D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001208 0.000021 -0.000049 Ang= -0.14 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003728 0.000083 -0.000251 Ang= 0.43 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. Inv3: Mode=1 IEnd= 9698412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1522 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1744 965. Error on total polarization charges = 0.01594 SCF Done: E(RB3LYP) = -479.830199656 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379825 -0.000197885 -0.000509647 2 8 0.000634203 0.000526754 -0.001527114 3 6 -0.000349981 0.001003743 0.009125390 4 6 0.002684645 -0.001842715 -0.002239067 5 6 0.000827840 0.002827274 -0.001412992 6 7 -0.000264158 -0.000400338 -0.001206942 7 6 -0.000398539 0.000007675 0.000831851 8 1 -0.000029068 -0.000016571 0.000101871 9 1 -0.000174431 -0.000081180 -0.000064418 10 1 0.000070007 0.000114319 0.000010037 11 6 -0.000940450 -0.000515339 0.000022094 12 1 0.000156022 0.000169144 -0.000041999 13 1 0.000358404 -0.000043983 0.000222641 14 1 -0.000143005 0.000097880 -0.000346373 15 1 -0.000722546 0.000128801 0.001809519 16 8 0.001486954 0.000238033 -0.004585232 17 1 -0.002925363 -0.001400039 -0.000253176 18 6 0.000257509 -0.000380377 -0.000087184 19 1 -0.000122190 0.000064827 0.000034580 20 1 -0.000010687 0.000005180 0.000012786 21 1 0.000028026 -0.000038305 -0.000007431 22 1 0.000109039 -0.000207174 0.000108365 23 1 -0.000152406 -0.000059725 0.000002441 ------------------------------------------------------------------- Cartesian Forces: Max 0.009125390 RMS 0.001505135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005187170 RMS 0.001115396 Search for a local minimum. Step number 10 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 8 9 6 10 ITU= 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12820 0.00043 0.00377 0.00583 0.00813 Eigenvalues --- 0.00965 0.01112 0.01395 0.01988 0.02137 Eigenvalues --- 0.02465 0.02519 0.05471 0.05720 0.05874 Eigenvalues --- 0.05941 0.07433 0.07486 0.07517 0.07592 Eigenvalues --- 0.11169 0.12162 0.13545 0.15757 0.15987 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16220 0.17498 0.22010 Eigenvalues --- 0.22534 0.23946 0.24890 0.24965 0.25827 Eigenvalues --- 0.28753 0.30883 0.33211 0.34194 0.34274 Eigenvalues --- 0.34558 0.34568 0.34609 0.34611 0.34639 Eigenvalues --- 0.34649 0.34660 0.35009 0.35019 0.35838 Eigenvalues --- 0.37471 0.37579 0.38129 0.39228 0.42169 Eigenvalues --- 0.51112 0.55641 0.58878 RFO step: Lambda=-1.28777690D-01 EMin=-1.28201943D-01 I= 1 Eig= -1.28D-01 Dot1= 3.21D-03 I= 1 Stepn= 3.73D-01 RXN= 3.73D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.21D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.73D-01 in eigenvector direction(s). Step.Grad= -2.32D-05. Quartic linear search produced a step of -0.00757. Maximum step size ( 0.149) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17741632 RMS(Int)= 0.00969562 Iteration 2 RMS(Cart)= 0.02336146 RMS(Int)= 0.00036854 Iteration 3 RMS(Cart)= 0.00032735 RMS(Int)= 0.00034355 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72479 0.00068 0.00001 0.00443 0.00444 2.72923 R2 2.86228 -0.00037 0.00000 -0.00388 -0.00388 2.85840 R3 2.06815 -0.00003 0.00001 0.00009 0.00010 2.06824 R4 2.07020 0.00006 0.00001 0.00116 0.00116 2.07137 R5 2.55324 -0.00072 0.00002 -0.01583 -0.01581 2.53743 R6 2.57292 0.00128 0.00013 0.04038 0.04050 2.61342 R7 2.56905 0.00204 -0.00003 0.01988 0.01985 2.58890 R8 2.61797 -0.00237 0.00001 -0.01987 -0.01986 2.59811 R9 2.53493 -0.00148 -0.00003 -0.01758 -0.01762 2.51732 R10 2.06740 0.00013 0.00003 0.00450 0.00453 2.07193 R11 2.75002 -0.00031 -0.00000 -0.00490 -0.00490 2.74512 R12 2.75711 -0.00036 0.00002 -0.00158 -0.00156 2.75555 R13 2.05688 0.00003 0.00000 0.00060 0.00060 2.05748 R14 2.06485 -0.00007 -0.00001 -0.00057 -0.00058 2.06428 R15 2.06831 0.00007 -0.00000 0.00075 0.00075 2.06906 R16 2.05326 0.00000 0.00000 -0.00215 -0.00215 2.05111 R17 2.06796 0.00015 -0.00001 0.00258 0.00257 2.07053 R18 2.05883 -0.00000 -0.00000 -0.00035 -0.00035 2.05847 R19 1.82075 0.00321 0.00008 0.05606 0.05614 1.87689 R20 2.06263 0.00008 0.00000 0.00127 0.00127 2.06390 R21 2.06120 0.00001 -0.00000 -0.00013 -0.00014 2.06106 R22 2.06125 -0.00003 -0.00000 -0.00007 -0.00007 2.06118 A1 1.87793 0.00014 0.00001 0.00465 0.00465 1.88258 A2 1.91003 -0.00010 0.00002 -0.00567 -0.00564 1.90439 A3 1.91305 0.00004 0.00002 0.00333 0.00333 1.91638 A4 1.92892 0.00011 -0.00004 0.00102 0.00099 1.92990 A5 1.92234 -0.00010 -0.00004 0.00136 0.00130 1.92364 A6 1.91125 -0.00009 0.00004 -0.00455 -0.00451 1.90674 A7 2.13418 -0.00212 0.00003 -0.06491 -0.06489 2.06929 A8 2.07715 0.00127 0.00006 0.04606 0.04522 2.12238 A9 2.02705 -0.00179 -0.00016 -0.08018 -0.08119 1.94586 A10 2.17824 0.00071 0.00010 0.03693 0.03612 2.21436 A11 1.99293 0.00209 -0.00018 0.01409 0.01390 2.00684 A12 2.18211 0.00050 -0.00011 -0.00343 -0.00359 2.17851 A13 2.15536 -0.00103 0.00021 -0.00170 -0.00154 2.15382 A14 1.94540 0.00051 -0.00010 0.00468 0.00452 1.94993 A15 2.12350 -0.00027 -0.00001 -0.00479 -0.00480 2.11870 A16 2.12371 -0.00037 0.00000 -0.00606 -0.00605 2.11765 A17 2.03266 0.00063 0.00001 0.01068 0.01068 2.04335 A18 1.91476 0.00001 0.00000 0.00106 0.00106 1.91583 A19 1.92758 -0.00012 -0.00002 0.00009 0.00006 1.92765 A20 1.93268 -0.00003 -0.00001 -0.00607 -0.00608 1.92661 A21 1.90045 0.00002 0.00002 0.00036 0.00038 1.90082 A22 1.89802 0.00003 0.00001 0.00228 0.00230 1.90031 A23 1.88969 0.00008 0.00000 0.00240 0.00240 1.89210 A24 1.91611 0.00032 -0.00000 0.00905 0.00905 1.92515 A25 1.93357 -0.00008 -0.00001 -0.00639 -0.00639 1.92718 A26 1.90083 0.00005 -0.00002 0.00073 0.00071 1.90154 A27 1.88840 0.00008 -0.00004 0.00257 0.00254 1.89093 A28 1.92306 -0.00033 0.00005 -0.00588 -0.00584 1.91722 A29 1.90192 -0.00005 0.00002 -0.00023 -0.00022 1.90170 A30 1.96886 0.00068 0.00001 0.00790 0.00791 1.97677 A31 1.90989 0.00017 0.00002 0.00440 0.00442 1.91431 A32 1.93268 -0.00001 -0.00001 -0.00205 -0.00206 1.93062 A33 1.93203 -0.00009 -0.00002 -0.00198 -0.00200 1.93003 A34 1.89481 -0.00007 0.00001 -0.00057 -0.00056 1.89426 A35 1.89465 -0.00003 0.00001 -0.00047 -0.00046 1.89419 A36 1.89898 0.00003 0.00000 0.00068 0.00068 1.89967 D1 -3.13795 0.00012 -0.00001 0.00790 0.00791 -3.13004 D2 -1.04140 0.00029 -0.00004 0.00865 0.00861 -1.03279 D3 1.05488 0.00013 0.00003 0.00161 0.00164 1.05652 D4 3.14151 -0.00001 -0.00000 -0.00365 -0.00365 3.13786 D5 -1.05361 0.00000 0.00001 -0.00282 -0.00282 -1.05643 D6 1.05406 -0.00002 -0.00001 -0.00464 -0.00465 1.04941 D7 1.05696 -0.00004 -0.00001 -0.00019 -0.00020 1.05675 D8 -3.13817 -0.00003 -0.00000 0.00063 0.00063 -3.13753 D9 -1.03050 -0.00005 -0.00002 -0.00118 -0.00120 -1.03170 D10 -1.05722 0.00006 0.00000 0.00394 0.00394 -1.05328 D11 1.03084 0.00008 0.00001 0.00477 0.00478 1.03562 D12 3.13850 0.00005 -0.00001 0.00295 0.00295 3.14145 D13 3.13925 -0.00273 -0.00019 -0.02733 -0.02663 3.11263 D14 -0.04175 0.00234 0.00036 0.04789 0.04736 0.00561 D15 2.91580 0.00030 0.00059 -0.12542 -0.12321 2.79259 D16 -0.18271 -0.00519 -0.00002 -0.20487 -0.20652 -0.38922 D17 -0.08238 -0.00238 -0.00053 -0.03418 -0.03374 -0.11612 D18 3.01724 0.00303 0.00007 0.04594 0.04505 3.06229 D19 2.99465 -0.00252 0.00042 -0.15085 -0.15045 2.84420 D20 -0.17610 -0.00333 0.00048 -0.17194 -0.17144 -0.34755 D21 3.04507 -0.00091 0.00024 -0.02285 -0.02262 3.02245 D22 -0.00593 -0.00082 0.00011 -0.02099 -0.02091 -0.02683 D23 -0.07040 -0.00017 0.00018 -0.00387 -0.00368 -0.07407 D24 -3.12139 -0.00007 0.00005 -0.00202 -0.00197 -3.12336 D25 0.10436 -0.00003 -0.00004 -0.00320 -0.00324 0.10112 D26 2.19931 -0.00007 -0.00004 -0.00202 -0.00205 2.19726 D27 -1.99079 -0.00006 -0.00005 -0.00288 -0.00293 -1.99372 D28 -3.12334 -0.00017 0.00008 -0.00575 -0.00567 -3.12901 D29 -1.02839 -0.00021 0.00009 -0.00456 -0.00448 -1.03287 D30 1.06469 -0.00020 0.00007 -0.00543 -0.00536 1.05933 D31 -0.66848 0.00001 0.00006 0.00397 0.00404 -0.66444 D32 1.41616 0.00026 0.00001 0.00893 0.00893 1.42508 D33 -2.77540 0.00018 0.00001 0.00519 0.00520 -2.77020 D34 2.55923 0.00014 -0.00006 0.00645 0.00640 2.56563 D35 -1.63932 0.00039 -0.00012 0.01141 0.01129 -1.62803 D36 0.45231 0.00032 -0.00011 0.00767 0.00756 0.45988 Item Value Threshold Converged? Maximum Force 0.005187 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.525379 0.001800 NO RMS Displacement 0.191825 0.001200 NO Predicted change in Energy=-1.212735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056030 -0.039558 -0.109645 2 8 0 1.271627 0.698994 0.140785 3 6 0 2.448103 0.105652 -0.117715 4 6 0 3.648972 0.766314 0.066742 5 6 0 4.748783 -0.050217 0.184797 6 7 0 6.011661 0.349809 0.044712 7 6 0 7.123471 -0.541104 0.328179 8 1 0 6.748574 -1.539226 0.548701 9 1 0 7.795992 -0.597328 -0.530787 10 1 0 7.692940 -0.178119 1.190009 11 6 0 6.336792 1.731544 -0.289019 12 1 0 5.617354 2.126764 -0.999163 13 1 0 6.313562 2.357548 0.609919 14 1 0 7.337336 1.765730 -0.718334 15 1 0 4.686670 -1.111456 0.453219 16 8 0 2.274042 -1.162376 -0.606260 17 1 0 1.327784 -1.463546 -0.587339 18 6 0 -1.111439 0.854107 0.245795 19 1 0 -2.048999 0.324438 0.063404 20 1 0 -1.072102 1.136823 1.298449 21 1 0 -1.100643 1.759258 -0.362706 22 1 0 0.018167 -0.319495 -1.167029 23 1 0 0.039463 -0.946864 0.505174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444248 0.000000 3 C 2.396490 1.342748 0.000000 4 C 3.686431 2.379450 1.382962 0.000000 5 C 4.701994 3.557227 2.325712 1.374861 0.000000 6 N 5.970342 4.753849 3.575604 2.399221 1.332106 7 C 7.098729 5.984733 4.740905 3.721536 2.429129 8 H 6.890034 5.930681 4.652288 3.892985 2.519670 9 H 7.771454 6.685716 5.409689 4.406170 3.177558 10 H 7.747948 6.565323 5.412854 4.302018 3.113659 11 C 6.528166 5.187174 4.218384 2.877952 2.433299 12 H 6.034279 4.714165 3.860828 2.619448 2.625913 13 H 6.739481 5.328414 4.532357 3.150732 2.902860 14 H 7.526420 6.218427 5.198192 3.901180 3.288452 15 H 4.786294 3.877868 2.611226 2.179954 1.096420 16 O 2.535137 2.242233 1.369988 2.462358 2.826130 17 H 1.968068 2.282520 1.984451 3.284511 3.781128 18 C 1.512601 2.390417 3.655498 4.764586 5.929901 19 H 2.143265 3.342579 4.506062 5.715080 6.809181 20 H 2.153900 2.650462 3.932007 4.893151 6.044170 21 H 2.153525 2.646758 3.922758 4.871263 6.147336 22 H 1.094468 2.078187 2.680747 3.985463 4.927340 23 H 1.096120 2.088027 2.701356 4.019422 4.804614 6 7 8 9 10 6 N 0.000000 7 C 1.452653 0.000000 8 H 2.089378 1.088772 0.000000 9 H 2.100501 1.092369 1.774698 0.000000 10 H 2.101693 1.094900 1.776434 1.774118 0.000000 11 C 1.458176 2.482887 3.401364 2.758869 2.770104 12 H 2.098266 3.338824 4.137031 3.519448 3.796448 13 H 2.107515 3.022832 3.921458 3.497156 2.944282 14 H 2.084343 2.542127 3.588140 2.414452 2.747139 15 H 2.014392 2.505780 2.107973 3.301588 3.232899 16 O 4.084148 4.977561 4.636528 5.551299 5.793083 17 H 5.062258 5.939618 5.539068 6.526198 6.732496 18 C 7.143761 8.352673 8.221898 9.058261 8.914826 19 H 8.060722 9.217020 9.005889 9.905886 9.819734 20 H 7.236778 8.421655 8.299780 9.219354 8.863792 21 H 7.262053 8.567674 8.562761 9.204992 9.137366 22 H 6.151282 7.264303 7.051940 7.808750 8.029805 23 H 6.128665 7.097826 6.735351 7.833207 7.722414 11 12 13 14 15 11 C 0.000000 12 H 1.085400 0.000000 13 H 1.095679 1.768365 0.000000 14 H 1.089298 1.779761 1.778376 0.000000 15 H 3.369935 3.669012 3.834752 4.083720 0.000000 16 O 4.998134 4.706437 5.494241 5.850070 2.635501 17 H 5.948761 5.608951 6.394699 6.823496 3.533956 18 C 7.518781 6.960333 7.584429 8.552334 6.125727 19 H 8.510325 7.946722 8.623494 9.528469 6.898042 20 H 7.600359 7.141976 7.517465 8.670732 6.239602 21 H 7.437851 6.758078 7.501626 8.445473 6.511507 22 H 6.700946 6.112549 7.067964 7.623630 5.004731 23 H 6.889191 6.543935 7.091857 7.881249 4.650411 16 17 18 19 20 16 O 0.000000 17 H 0.993210 0.000000 18 C 4.031586 3.466329 0.000000 19 H 4.620362 3.875953 1.092169 0.000000 20 H 4.484519 4.009684 1.090667 1.771900 0.000000 21 H 4.470320 4.041557 1.090728 1.771907 1.774168 22 H 2.472627 1.833028 2.156253 2.490339 3.064005 23 H 2.505009 1.766441 2.152986 2.484561 2.491308 21 22 23 21 H 0.000000 22 H 2.493970 0.000000 23 H 3.062050 1.786143 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.194686 0.256141 -0.055688 2 8 0 1.970198 -0.482188 0.147666 3 6 0 0.801473 0.135247 -0.088613 4 6 0 -0.407032 -0.522063 0.052959 5 6 0 -1.499902 0.298206 0.204738 6 7 0 -2.765405 -0.081583 0.035124 7 6 0 -3.870850 0.804613 0.355821 8 1 0 -3.488192 1.786363 0.629982 9 1 0 -4.536104 0.911428 -0.504003 10 1 0 -4.450438 0.403614 1.193725 11 6 0 -3.101073 -1.441117 -0.371412 12 1 0 -2.379929 -1.806548 -1.095639 13 1 0 -3.090801 -2.112551 0.494373 14 1 0 -4.098528 -1.443348 -0.809189 15 1 0 -1.429775 1.343633 0.527696 16 8 0 0.991398 1.424850 -0.510182 17 1 0 1.940306 1.715264 -0.468946 18 6 0 4.350790 -0.666086 0.261928 19 1 0 5.294742 -0.137085 0.113782 20 1 0 4.300575 -1.001953 1.298377 21 1 0 4.336109 -1.538723 -0.392270 22 1 0 3.243438 0.589490 -1.097014 23 1 0 3.215109 1.130550 0.604973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1787380 0.4760391 0.4402225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.6585545284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.60D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999947 0.009792 0.000186 0.003034 Ang= 1.17 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9784908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 924 180. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1770 992. Error on total polarization charges = 0.01605 SCF Done: E(RB3LYP) = -479.826857310 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005611288 0.007933655 0.001182202 2 8 -0.006700739 0.007547917 0.003564884 3 6 0.007357609 -0.002365427 0.002151704 4 6 -0.026940779 -0.017799650 -0.004710758 5 6 -0.004929068 -0.002349685 -0.000979198 6 7 0.009340414 0.001525079 -0.003156993 7 6 0.001260938 0.001629836 0.001438093 8 1 0.000139794 0.000325363 0.000094360 9 1 0.000341072 -0.000308835 -0.000022484 10 1 0.000768787 -0.000780062 -0.000016899 11 6 0.001108731 -0.001036892 0.002275655 12 1 -0.000703702 -0.000091123 -0.000590884 13 1 0.000300481 0.000314032 -0.000548846 14 1 0.000114985 0.000150205 -0.000285845 15 1 -0.001668549 0.002120057 0.000733457 16 8 0.003017529 -0.008179956 -0.002769077 17 1 0.026737517 0.007792868 -0.000385082 18 6 -0.000763145 0.000223625 0.000315834 19 1 0.000477329 0.000095599 0.000056912 20 1 -0.000181979 0.000147576 0.000003502 21 1 -0.000070266 -0.000004975 0.000095785 22 1 -0.002034582 0.001674344 -0.000245843 23 1 -0.001361089 0.001436449 0.001799520 ------------------------------------------------------------------- Cartesian Forces: Max 0.026940779 RMS 0.005859686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049617602 RMS 0.009322480 Search for a local minimum. Step number 11 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 8 9 6 11 10 ITU= 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00365 0.00583 0.00653 0.00954 Eigenvalues --- 0.01111 0.01362 0.02002 0.02100 0.02455 Eigenvalues --- 0.02479 0.03537 0.05449 0.05739 0.05854 Eigenvalues --- 0.05930 0.07470 0.07476 0.07522 0.07617 Eigenvalues --- 0.11216 0.13570 0.15500 0.15985 0.15991 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16069 0.16414 0.21977 0.22134 Eigenvalues --- 0.23911 0.24690 0.24902 0.26261 0.29250 Eigenvalues --- 0.30908 0.31973 0.34184 0.34274 0.34558 Eigenvalues --- 0.34566 0.34609 0.34610 0.34638 0.34642 Eigenvalues --- 0.34660 0.35009 0.35017 0.35669 0.37476 Eigenvalues --- 0.37576 0.38231 0.39249 0.41758 0.48275 Eigenvalues --- 0.53197 0.57696 0.83360 RFO step: Lambda=-9.41878348D-03 EMin= 1.63456690D-04 Quartic linear search produced a step of -0.72408. Maximum step size ( 0.149) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.15195216 RMS(Int)= 0.01396439 Iteration 2 RMS(Cart)= 0.03207336 RMS(Int)= 0.00398304 Iteration 3 RMS(Cart)= 0.00048749 RMS(Int)= 0.00397041 Iteration 4 RMS(Cart)= 0.00000722 RMS(Int)= 0.00397041 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00397041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72923 0.00158 -0.00322 0.01117 0.00795 2.73718 R2 2.85840 0.00081 0.00281 -0.00847 -0.00566 2.85274 R3 2.06824 -0.00012 -0.00007 -0.00300 -0.00307 2.06518 R4 2.07137 -0.00016 -0.00084 -0.00136 -0.00220 2.06916 R5 2.53743 0.02397 0.01145 -0.02375 -0.01230 2.52512 R6 2.61342 -0.02669 -0.02933 -0.04409 -0.07341 2.54001 R7 2.58890 -0.00230 -0.01437 0.01467 0.00030 2.58920 R8 2.59811 0.00390 0.01438 -0.01613 -0.00175 2.59636 R9 2.51732 0.01261 0.01276 -0.01126 0.00149 2.51881 R10 2.07193 -0.00178 -0.00328 -0.00656 -0.00984 2.06209 R11 2.74512 0.00169 0.00355 -0.00234 0.00121 2.74632 R12 2.75555 -0.00065 0.00113 -0.00810 -0.00697 2.74859 R13 2.05748 -0.00032 -0.00044 -0.00081 -0.00125 2.05624 R14 2.06428 0.00024 0.00042 -0.00033 0.00009 2.06437 R15 2.06906 0.00013 -0.00054 0.00094 0.00040 2.06946 R16 2.05111 0.00082 0.00156 -0.00330 -0.00174 2.04937 R17 2.07053 -0.00028 -0.00186 0.00353 0.00166 2.07220 R18 2.05847 0.00023 0.00026 0.00132 0.00157 2.06005 R19 1.87689 -0.02784 -0.04065 -0.01877 -0.05943 1.81747 R20 2.06390 -0.00047 -0.00092 -0.00030 -0.00122 2.06268 R21 2.06106 0.00004 0.00010 0.00087 0.00097 2.06204 R22 2.06118 -0.00005 0.00005 0.00083 0.00088 2.06206 A1 1.88258 -0.00134 -0.00337 -0.00114 -0.00448 1.87810 A2 1.90439 0.00186 0.00409 -0.00968 -0.00558 1.89881 A3 1.91638 0.00103 -0.00241 -0.00535 -0.00774 1.90865 A4 1.92990 -0.00175 -0.00071 0.01300 0.01225 1.94215 A5 1.92364 -0.00163 -0.00094 0.00901 0.00803 1.93167 A6 1.90674 0.00185 0.00327 -0.00604 -0.00288 1.90386 A7 2.06929 0.04545 0.04698 -0.00554 0.04145 2.11074 A8 2.12238 -0.02105 -0.03274 -0.02029 -0.07103 2.05135 A9 1.94586 0.04962 0.05879 0.03909 0.07643 2.02229 A10 2.21436 -0.02864 -0.02615 -0.03235 -0.07587 2.13849 A11 2.00684 0.00601 -0.01007 0.03596 0.02590 2.03273 A12 2.17851 0.00378 0.00260 0.02968 0.03223 2.21075 A13 2.15382 -0.00384 0.00112 -0.07302 -0.07193 2.08189 A14 1.94993 0.00002 -0.00327 0.04175 0.03842 1.98834 A15 2.11870 0.00189 0.00347 -0.00463 -0.00154 2.11716 A16 2.11765 0.00007 0.00438 -0.00745 -0.00345 2.11421 A17 2.04335 -0.00199 -0.00774 0.00795 -0.00017 2.04318 A18 1.91583 -0.00035 -0.00077 -0.00125 -0.00202 1.91380 A19 1.92765 0.00031 -0.00005 0.00281 0.00275 1.93040 A20 1.92661 0.00156 0.00440 0.00184 0.00624 1.93284 A21 1.90082 -0.00021 -0.00027 -0.00469 -0.00496 1.89586 A22 1.90031 -0.00062 -0.00166 -0.00059 -0.00225 1.89807 A23 1.89210 -0.00074 -0.00174 0.00178 0.00002 1.89211 A24 1.92515 -0.00088 -0.00655 0.01082 0.00422 1.92937 A25 1.92718 0.00111 0.00463 0.00018 0.00476 1.93194 A26 1.90154 0.00016 -0.00051 0.00231 0.00180 1.90333 A27 1.89093 -0.00003 -0.00184 0.01479 0.01287 1.90381 A28 1.91722 0.00001 0.00423 -0.02424 -0.02001 1.89721 A29 1.90170 -0.00036 0.00016 -0.00428 -0.00413 1.89757 A30 1.97677 0.00106 -0.00573 0.01588 0.01015 1.98693 A31 1.91431 -0.00030 -0.00320 -0.00273 -0.00592 1.90839 A32 1.93062 0.00036 0.00149 0.00516 0.00664 1.93725 A33 1.93003 0.00013 0.00144 0.00446 0.00589 1.93592 A34 1.89426 -0.00004 0.00040 -0.00373 -0.00331 1.89095 A35 1.89419 0.00005 0.00033 -0.00310 -0.00276 1.89143 A36 1.89967 -0.00020 -0.00049 -0.00035 -0.00089 1.89878 D1 -3.13004 -0.00014 -0.00573 0.01447 0.00875 -3.12130 D2 -1.03279 -0.00197 -0.00623 0.02390 0.01765 -1.01514 D3 1.05652 0.00205 -0.00119 0.00736 0.00619 1.06271 D4 3.13786 0.00031 0.00264 0.00008 0.00273 3.14059 D5 -1.05643 0.00029 0.00204 -0.00304 -0.00101 -1.05744 D6 1.04941 0.00036 0.00336 0.00286 0.00625 1.05565 D7 1.05675 -0.00012 0.00015 0.00501 0.00519 1.06194 D8 -3.13753 -0.00013 -0.00046 0.00189 0.00145 -3.13609 D9 -1.03170 -0.00006 0.00087 0.00779 0.00870 -1.02300 D10 -1.05328 -0.00021 -0.00286 -0.00186 -0.00475 -1.05803 D11 1.03562 -0.00023 -0.00346 -0.00498 -0.00849 1.02713 D12 3.14145 -0.00016 -0.00214 0.00092 -0.00123 3.14022 D13 3.11263 -0.00224 0.01928 -0.21528 -0.20014 2.91248 D14 0.00561 0.00048 -0.03429 0.18078 0.15062 0.15624 D15 2.79259 -0.00042 0.08921 0.08719 0.16323 2.95583 D16 -0.38922 -0.00194 0.14954 -0.37200 -0.20930 -0.59852 D17 -0.11612 -0.00164 0.02443 -0.15378 -0.13203 -0.24815 D18 3.06229 0.00094 -0.03262 0.26750 0.23756 -2.98334 D19 2.84420 -0.00085 0.10894 -0.17354 -0.06508 2.77912 D20 -0.34755 -0.00208 0.12414 -0.21543 -0.09082 -0.43836 D21 3.02245 -0.00152 0.01638 -0.11623 -0.10008 2.92238 D22 -0.02683 -0.00112 0.01514 -0.06217 -0.04731 -0.07414 D23 -0.07407 -0.00030 0.00266 -0.07567 -0.07273 -0.14681 D24 -3.12336 0.00010 0.00142 -0.02162 -0.01997 3.13986 D25 0.10112 0.00015 0.00234 0.02922 0.03158 0.13270 D26 2.19726 -0.00014 0.00148 0.02438 0.02587 2.22313 D27 -1.99372 0.00015 0.00212 0.02959 0.03173 -1.96199 D28 -3.12901 -0.00014 0.00410 -0.02337 -0.01929 3.13489 D29 -1.03287 -0.00042 0.00324 -0.02822 -0.02500 -1.05787 D30 1.05933 -0.00014 0.00388 -0.02301 -0.01914 1.04019 D31 -0.66444 -0.00019 -0.00292 -0.05988 -0.06282 -0.72726 D32 1.42508 -0.00008 -0.00646 -0.03444 -0.04086 1.38422 D33 -2.77020 0.00025 -0.00377 -0.03815 -0.04191 -2.81210 D34 2.56563 0.00000 -0.00463 -0.00746 -0.01214 2.55349 D35 -1.62803 0.00010 -0.00817 0.01797 0.00981 -1.61821 D36 0.45988 0.00044 -0.00548 0.01426 0.00877 0.46864 Item Value Threshold Converged? Maximum Force 0.049618 0.000450 NO RMS Force 0.009322 0.000300 NO Maximum Displacement 0.454425 0.001800 NO RMS Displacement 0.168646 0.001200 NO Predicted change in Energy=-6.292122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037022 -0.024174 -0.111623 2 8 0 1.298805 0.548181 0.310677 3 6 0 2.449889 -0.097978 0.103282 4 6 0 3.589829 0.594636 0.269002 5 6 0 4.754224 -0.134652 0.274013 6 7 0 5.982582 0.325419 0.037200 7 6 0 7.158802 -0.475609 0.332016 8 1 0 6.854922 -1.480578 0.617825 9 1 0 7.807399 -0.543231 -0.544410 10 1 0 7.732643 -0.034277 1.153724 11 6 0 6.204996 1.707932 -0.356153 12 1 0 5.456958 2.024196 -1.074839 13 1 0 6.165900 2.370264 0.516905 14 1 0 7.189661 1.793041 -0.816125 15 1 0 4.723358 -1.187523 0.559067 16 8 0 2.374607 -1.214650 -0.687085 17 1 0 1.477535 -1.531584 -0.827810 18 6 0 -1.051750 0.960272 0.241005 19 1 0 -2.017935 0.556366 -0.066850 20 1 0 -1.082081 1.140967 1.316694 21 1 0 -0.897731 1.911492 -0.271011 22 1 0 0.075106 -0.204311 -1.188845 23 1 0 -0.120601 -0.976507 0.405231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448455 0.000000 3 C 2.423542 1.336237 0.000000 4 C 3.626325 2.291873 1.344113 0.000000 5 C 4.734228 3.522432 2.310943 1.373937 0.000000 6 N 5.957688 4.697040 3.558589 2.418983 1.332895 7 C 7.149850 5.948795 4.729565 3.726522 2.429323 8 H 7.009777 5.922891 4.645498 3.884459 2.518462 9 H 7.799710 6.654633 5.414856 4.443453 3.187260 10 H 7.798960 6.514926 5.386555 4.282660 3.107240 11 C 6.411232 5.085312 4.192043 2.910215 2.428367 12 H 5.873612 4.624772 3.864461 2.708454 2.640808 13 H 6.609956 5.201070 4.480183 3.138543 2.885555 14 H 7.413423 6.125484 5.185239 3.946197 3.291771 15 H 4.874931 3.847328 2.561935 2.131928 1.091213 16 O 2.685646 2.293567 1.370147 2.379996 2.784364 17 H 2.204606 2.377713 1.966629 3.191487 3.728556 18 C 1.509604 2.387422 3.660647 4.656042 5.908408 19 H 2.135856 3.338167 4.518691 5.617942 6.815852 20 H 2.156394 2.651808 3.934739 4.819012 6.064392 21 H 2.155451 2.649858 3.922324 4.707857 6.035591 22 H 1.092844 2.076595 2.705640 3.888046 4.902953 23 H 1.094953 2.085265 2.733204 4.031667 4.948723 6 7 8 9 10 6 N 0.000000 7 C 1.453291 0.000000 8 H 2.087996 1.088113 0.000000 9 H 2.103040 1.092416 1.771051 0.000000 10 H 2.106827 1.095112 1.774646 1.774340 0.000000 11 C 1.454489 2.480156 3.396709 2.769633 2.765633 12 H 2.097321 3.335348 4.135560 3.521024 3.792433 13 H 2.108343 3.019773 3.913300 3.508469 2.939734 14 H 2.083055 2.542825 3.589546 2.431788 2.741209 15 H 2.036415 2.547500 2.152417 3.338275 3.277100 16 O 3.989222 4.947047 4.674049 5.475983 5.787090 17 H 4.948955 5.893817 5.568551 6.412826 6.730140 18 C 7.065862 8.335659 8.283430 9.020084 8.887505 19 H 8.004527 9.243191 9.129377 9.898200 9.844411 20 H 7.225766 8.455475 8.387904 9.237050 8.894218 21 H 7.067484 8.424346 8.508807 9.048740 8.960984 22 H 6.056573 7.250197 7.131537 7.766499 8.009644 23 H 6.251344 7.296983 6.996943 7.996419 7.944903 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 H 1.096559 1.776516 0.000000 14 H 1.090130 1.767095 1.777144 0.000000 15 H 3.378837 3.677358 3.839342 4.105797 0.000000 16 O 4.829377 4.487914 5.354913 5.678698 2.658997 17 H 5.750288 5.342322 6.246074 6.609210 3.546432 18 C 7.319561 6.725078 7.359257 8.350563 6.169771 19 H 8.308213 7.684048 8.402746 9.320441 6.991278 20 H 7.498091 7.018445 7.394867 8.567138 6.300714 21 H 7.106154 6.406318 7.122230 8.106608 6.472215 22 H 6.474998 5.826111 6.829039 7.399002 5.062425 23 H 6.913689 6.504152 7.122741 7.912145 4.850993 16 17 18 19 20 16 O 0.000000 17 H 0.961763 0.000000 18 C 4.163119 3.707963 0.000000 19 H 4.776569 4.142090 1.091525 0.000000 20 H 4.638184 4.277039 1.091182 1.769682 0.000000 21 H 4.544675 4.219797 1.091193 1.770002 1.774402 22 H 2.561298 1.964384 2.161141 2.493657 3.070274 23 H 2.734214 2.093451 2.155255 2.484440 2.497781 21 22 23 21 H 0.000000 22 H 2.503089 0.000000 23 H 3.066232 1.782041 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213689 0.230994 -0.103761 2 8 0 1.949402 -0.368539 0.270620 3 6 0 0.800275 0.293837 0.108464 4 6 0 -0.341558 -0.406717 0.218381 5 6 0 -1.504536 0.322714 0.274207 6 7 0 -2.733002 -0.115678 -0.000184 7 6 0 -3.908620 0.663667 0.349958 8 1 0 -3.603721 1.643802 0.711013 9 1 0 -4.554186 0.798004 -0.521002 10 1 0 -4.486033 0.163437 1.134582 11 6 0 -2.956820 -1.464447 -0.496437 12 1 0 -2.207033 -1.727774 -1.234388 13 1 0 -2.921901 -2.190240 0.324810 14 1 0 -3.940125 -1.512789 -0.964579 15 1 0 -1.472552 1.351275 0.637230 16 8 0 0.880350 1.466270 -0.596015 17 1 0 1.778500 1.790860 -0.709842 18 6 0 4.299364 -0.779436 0.177747 19 1 0 5.267348 -0.355782 -0.096026 20 1 0 4.325790 -1.040060 1.237018 21 1 0 4.145176 -1.689402 -0.404394 22 1 0 3.179514 0.491193 -1.164627 23 1 0 3.371467 1.141702 0.483300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9943636 0.4837117 0.4484632 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.6515738062 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.24D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001204 0.000267 -0.002580 Ang= 0.33 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 -0.006825 0.000120 -0.005455 Ang= -1.00 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. Inv3: Mode=1 IEnd= 9698412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1712 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1443 750. Error on total polarization charges = 0.01575 SCF Done: E(RB3LYP) = -479.826576240 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004015361 0.000112396 0.004727177 2 8 -0.024256439 -0.003483098 0.011781079 3 6 -0.004573571 0.016702561 -0.040065344 4 6 0.020157043 -0.006238325 0.010692494 5 6 -0.009354166 -0.001566022 0.007644909 6 7 0.007795457 -0.000230856 -0.004084525 7 6 0.000908524 0.000116451 -0.000768317 8 1 -0.000133122 -0.000057753 0.000344995 9 1 0.000475993 0.000137478 -0.000011641 10 1 0.000109896 -0.000124892 0.000027272 11 6 0.002991449 0.000572710 0.001949597 12 1 -0.002405894 0.000646725 -0.000137006 13 1 -0.000653178 0.000285924 -0.001128266 14 1 0.000097928 -0.000351341 0.000394611 15 1 0.005578246 -0.000534357 0.001395006 16 8 0.007805784 -0.006731601 0.007274558 17 1 -0.004329446 -0.001090868 0.001751310 18 6 -0.002085278 0.000700005 -0.000516411 19 1 -0.000402408 0.000172093 -0.000041183 20 1 0.000430161 -0.000214500 -0.000256252 21 1 0.000231555 -0.000199894 0.000143991 22 1 -0.001634479 0.001281623 -0.001281187 23 1 -0.000769417 0.000095540 0.000163135 ------------------------------------------------------------------- Cartesian Forces: Max 0.040065344 RMS 0.007341944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022614334 RMS 0.005216431 Search for a local minimum. Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.16571370 RMS(Int)= 0.01218831 Iteration 2 RMS(Cart)= 0.02419635 RMS(Int)= 0.00023238 Iteration 3 RMS(Cart)= 0.00049410 RMS(Int)= 0.00000012 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 3 4 5 8 9 6 11 10 DE= 3.34D-03 DEPred=-6.29D-03 R=-5.31D-01 Trust test=-5.31D-01 RLast= 3.73D-01 DXMaxT set to 7.46D-02 ITU= -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72408. Iteration 1 RMS(Cart)= 0.13094439 RMS(Int)= 0.00546760 Iteration 2 RMS(Cart)= 0.00993554 RMS(Int)= 0.00141923 Iteration 3 RMS(Cart)= 0.00004262 RMS(Int)= 0.00141915 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00141915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72923 0.00158 -0.00322 0.00000 0.00473 2.73397 R2 2.85840 0.00081 0.00281 0.00000 -0.00286 2.85554 R3 2.06824 -0.00012 -0.00007 0.00000 -0.00314 2.06510 R4 2.07137 -0.00016 -0.00084 0.00000 -0.00305 2.06832 R5 2.53743 0.02397 0.01145 0.00000 -0.00086 2.53657 R6 2.61342 -0.02669 -0.02933 0.00000 -0.10274 2.51068 R7 2.58890 -0.00230 -0.01437 0.00000 -0.01407 2.57483 R8 2.59811 0.00390 0.01438 0.00000 0.01263 2.61075 R9 2.51732 0.01261 0.01276 0.00000 0.01425 2.53156 R10 2.07193 -0.00178 -0.00328 0.00000 -0.01312 2.05881 R11 2.74512 0.00169 0.00355 0.00000 0.00476 2.74987 R12 2.75555 -0.00065 0.00113 0.00000 -0.00584 2.74972 R13 2.05748 -0.00032 -0.00044 0.00000 -0.00168 2.05580 R14 2.06428 0.00024 0.00042 0.00000 0.00051 2.06478 R15 2.06906 0.00013 -0.00054 0.00000 -0.00014 2.06892 R16 2.05111 0.00082 0.00156 0.00000 -0.00019 2.05092 R17 2.07053 -0.00028 -0.00186 0.00000 -0.00020 2.07033 R18 2.05847 0.00023 0.00026 0.00000 0.00183 2.06030 R19 1.87689 -0.02784 -0.04065 0.00000 -0.10008 1.77682 R20 2.06390 -0.00047 -0.00092 0.00000 -0.00214 2.06176 R21 2.06106 0.00004 0.00010 0.00000 0.00107 2.06213 R22 2.06118 -0.00005 0.00005 0.00000 0.00093 2.06211 A1 1.88258 -0.00134 -0.00337 0.00000 -0.00785 1.87474 A2 1.90439 0.00186 0.00409 0.00000 -0.00148 1.90291 A3 1.91638 0.00103 -0.00241 0.00000 -0.01013 1.90625 A4 1.92990 -0.00175 -0.00071 0.00000 0.01153 1.94143 A5 1.92364 -0.00163 -0.00094 0.00000 0.00707 1.93071 A6 1.90674 0.00185 0.00327 0.00000 0.00040 1.90714 A7 2.06929 0.04545 0.04698 0.00000 0.08843 2.15772 A8 2.12238 -0.02105 -0.03274 0.00000 -0.09704 2.02534 A9 1.94586 0.04962 0.05879 0.00000 0.14049 2.08635 A10 2.21436 -0.02864 -0.02615 0.00000 -0.09533 2.11902 A11 2.00684 0.00601 -0.01007 0.00000 0.01583 2.02267 A12 2.17851 0.00378 0.00260 0.00000 0.03495 2.21346 A13 2.15382 -0.00384 0.00112 0.00000 -0.07071 2.08311 A14 1.94993 0.00002 -0.00327 0.00000 0.03526 1.98519 A15 2.11870 0.00189 0.00347 0.00000 0.00195 2.12065 A16 2.11765 0.00007 0.00438 0.00000 0.00095 2.11860 A17 2.04335 -0.00199 -0.00774 0.00000 -0.00786 2.03548 A18 1.91583 -0.00035 -0.00077 0.00000 -0.00279 1.91303 A19 1.92765 0.00031 -0.00005 0.00000 0.00270 1.93034 A20 1.92661 0.00156 0.00440 0.00000 0.01063 1.93724 A21 1.90082 -0.00021 -0.00027 0.00000 -0.00524 1.89559 A22 1.90031 -0.00062 -0.00166 0.00000 -0.00391 1.89641 A23 1.89210 -0.00074 -0.00174 0.00000 -0.00174 1.89036 A24 1.92515 -0.00088 -0.00655 0.00000 -0.00232 1.92283 A25 1.92718 0.00111 0.00463 0.00000 0.00940 1.93658 A26 1.90154 0.00016 -0.00051 0.00000 0.00127 1.90281 A27 1.89093 -0.00003 -0.00184 0.00000 0.01106 1.90200 A28 1.91722 0.00001 0.00423 0.00000 -0.01581 1.90142 A29 1.90170 -0.00036 0.00016 0.00000 -0.00397 1.89773 A30 1.97677 0.00106 -0.00573 0.00000 0.00443 1.98120 A31 1.91431 -0.00030 -0.00320 0.00000 -0.00911 1.90520 A32 1.93062 0.00036 0.00149 0.00000 0.00812 1.93874 A33 1.93003 0.00013 0.00144 0.00000 0.00733 1.93736 A34 1.89426 -0.00004 0.00040 0.00000 -0.00290 1.89136 A35 1.89419 0.00005 0.00033 0.00000 -0.00242 1.89177 A36 1.89967 -0.00020 -0.00049 0.00000 -0.00140 1.89827 D1 -3.13004 -0.00014 -0.00573 0.00000 0.00303 -3.12701 D2 -1.03279 -0.00197 -0.00623 0.00000 0.01144 -1.02135 D3 1.05652 0.00205 -0.00119 0.00000 0.00497 1.06149 D4 3.13786 0.00031 0.00264 0.00000 0.00538 -3.13995 D5 -1.05643 0.00029 0.00204 0.00000 0.00102 -1.05540 D6 1.04941 0.00036 0.00336 0.00000 0.00962 1.05903 D7 1.05675 -0.00012 0.00015 0.00000 0.00534 1.06209 D8 -3.13753 -0.00013 -0.00046 0.00000 0.00099 -3.13655 D9 -1.03170 -0.00006 0.00087 0.00000 0.00958 -1.02212 D10 -1.05328 -0.00021 -0.00286 0.00000 -0.00761 -1.06089 D11 1.03562 -0.00023 -0.00346 0.00000 -0.01196 1.02366 D12 3.14145 -0.00016 -0.00214 0.00000 -0.00337 3.13809 D13 3.11263 -0.00224 0.01928 0.00000 -0.18363 2.92899 D14 0.00561 0.00048 -0.03429 0.00000 0.11910 0.12471 D15 2.79259 -0.00042 0.08921 0.00000 0.24830 3.04089 D16 -0.38922 -0.00194 0.14954 0.00000 -0.05561 -0.44483 D17 -0.11612 -0.00164 0.02443 0.00000 -0.11085 -0.22698 D18 -3.22090 0.00094 -0.03262 0.00000 0.20820 -3.01270 D19 2.84420 -0.00085 0.10894 0.00000 0.04417 2.88837 D20 -0.34755 -0.00208 0.12414 0.00000 0.03301 -0.31453 D21 3.02245 -0.00152 0.01638 0.00000 -0.08367 2.93879 D22 -0.02683 -0.00112 0.01514 0.00000 -0.03189 -0.05872 D23 -0.07407 -0.00030 0.00266 0.00000 -0.07036 -0.14443 D24 3.15982 0.00010 0.00142 0.00000 -0.01858 3.14125 D25 0.10112 0.00015 0.00234 0.00000 0.03388 0.13500 D26 2.19726 -0.00014 0.00148 0.00000 0.02730 2.22456 D27 -1.99372 0.00015 0.00212 0.00000 0.03381 -1.95992 D28 3.15418 -0.00014 0.00410 0.00000 -0.01513 3.13904 D29 -1.03287 -0.00042 0.00324 0.00000 -0.02171 -1.05458 D30 1.05933 -0.00014 0.00388 0.00000 -0.01520 1.04413 D31 -0.66444 -0.00019 -0.00292 0.00000 -0.06569 -0.73013 D32 1.42508 -0.00008 -0.00646 0.00000 -0.04730 1.37778 D33 -2.77020 0.00025 -0.00377 0.00000 -0.04565 -2.81584 D34 2.56563 0.00000 -0.00463 0.00000 -0.01680 2.54884 D35 -1.62803 0.00010 -0.00817 0.00000 0.00159 -1.62644 D36 0.45988 0.00044 -0.00548 0.00000 0.00325 0.46312 Item Value Threshold Converged? Maximum Force 0.022614 0.000450 NO RMS Force 0.005216 0.000300 NO Maximum Displacement 0.382897 0.001800 NO RMS Displacement 0.134195 0.001200 NO Predicted change in Energy=-1.426516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001656 -0.033329 -0.094407 2 8 0 1.293842 0.516933 0.240241 3 6 0 2.446240 -0.157154 0.101182 4 6 0 3.558808 0.560761 0.210490 5 6 0 4.741612 -0.152863 0.190825 6 7 0 5.974361 0.340874 0.014182 7 6 0 7.159472 -0.467221 0.259163 8 1 0 6.865887 -1.496981 0.451228 9 1 0 7.822784 -0.449889 -0.608923 10 1 0 7.716300 -0.094496 1.124993 11 6 0 6.193142 1.753410 -0.258133 12 1 0 5.453838 2.117233 -0.964491 13 1 0 6.127950 2.344559 0.661961 14 1 0 7.186820 1.882755 -0.687729 15 1 0 4.722160 -1.224405 0.386727 16 8 0 2.443248 -1.373073 -0.513680 17 1 0 1.582496 -1.734204 -0.626654 18 6 0 -1.032538 1.036234 0.182555 19 1 0 -2.023650 0.649504 -0.059316 20 1 0 -1.024025 1.326612 1.234411 21 1 0 -0.850399 1.922356 -0.427672 22 1 0 -0.004533 -0.322421 -1.148277 23 1 0 -0.188022 -0.917500 0.523214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446753 0.000000 3 C 2.458818 1.342294 0.000000 4 C 3.622543 2.265586 1.328593 0.000000 5 C 4.753340 3.512576 2.297126 1.381547 0.000000 6 N 5.988707 4.689281 3.564160 2.433472 1.339645 7 C 7.182968 5.947649 4.726061 3.744849 2.439167 8 H 7.042950 5.928579 4.631516 3.902439 2.527252 9 H 7.852395 6.654540 5.431129 4.458064 3.197098 10 H 7.813932 6.511882 5.368952 4.307020 3.118468 11 C 6.449401 5.077439 4.221212 2.929459 2.437699 12 H 5.928270 4.617132 3.918436 2.719250 2.644874 13 H 6.618045 5.185235 4.486428 3.160103 2.894999 14 H 7.463082 6.119950 5.220795 3.964459 3.300702 15 H 4.895365 3.847998 2.529896 2.138052 1.089477 16 O 2.819266 2.337018 1.362542 2.347043 2.695870 17 H 2.384492 2.429495 1.939815 3.142210 3.626145 18 C 1.511089 2.384333 3.678681 4.615985 5.895323 19 H 2.134467 3.333626 4.544929 5.589679 6.817268 20 H 2.158804 2.648860 3.940623 4.757867 6.043218 21 H 2.157807 2.649356 3.933431 4.658573 5.996638 22 H 1.092806 2.078046 2.755858 3.914545 4.934353 23 H 1.094507 2.081729 2.774090 4.040023 4.999645 6 7 8 9 10 6 N 0.000000 7 C 1.455170 0.000000 8 H 2.088908 1.087882 0.000000 9 H 2.104811 1.092637 1.770867 0.000000 10 H 2.111350 1.094826 1.773169 1.773163 0.000000 11 C 1.455087 2.476406 3.394233 2.762845 2.765466 12 H 2.093847 3.329552 4.130458 3.511189 3.791626 13 H 2.111388 3.021984 3.917447 3.506643 2.947243 14 H 2.083298 2.533720 3.580898 2.419067 2.734196 15 H 2.038847 2.555404 2.161948 3.347396 3.284297 16 O 3.960431 4.864218 4.528370 5.459006 5.667900 17 H 4.899500 5.787277 5.397437 6.371104 6.586385 18 C 7.043331 8.329182 8.299065 9.013974 8.871804 19 H 8.004301 9.256253 9.159253 9.922852 9.839856 20 H 7.172032 8.434368 8.416458 9.209770 8.855778 21 H 7.019521 8.386885 8.485599 8.993581 8.936823 22 H 6.126863 7.302385 7.151271 7.846913 8.051769 23 H 6.310118 7.366012 7.078037 8.103913 7.969804 11 12 13 14 15 11 C 0.000000 12 H 1.085302 0.000000 13 H 1.095572 1.775232 0.000000 14 H 1.090266 1.770538 1.776550 0.000000 15 H 3.383343 3.678001 3.845713 4.108947 0.000000 16 O 4.888957 4.631319 5.364694 5.756056 2.454848 17 H 5.792867 5.471288 6.241634 6.670425 3.338312 18 C 7.274545 6.675129 7.294802 8.308540 6.186173 19 H 8.292998 7.673748 8.357155 9.313891 7.015444 20 H 7.382231 6.886433 7.246700 8.451147 6.343887 21 H 7.047606 6.330052 7.075515 8.041523 6.451261 22 H 6.596409 5.981598 6.927994 7.535945 5.050886 23 H 6.961574 6.576736 7.109978 7.980984 4.921657 16 17 18 19 20 16 O 0.000000 17 H 0.940252 0.000000 18 C 4.286093 3.894682 0.000000 19 H 4.924474 4.359842 1.091039 0.000000 20 H 4.729281 4.430136 1.091235 1.769592 0.000000 21 H 4.659974 4.396476 1.091221 1.769846 1.774141 22 H 2.738287 2.187209 2.161910 2.491447 3.071787 23 H 2.864660 2.263611 2.155536 2.482816 2.498148 21 22 23 21 H 0.000000 22 H 2.504752 0.000000 23 H 3.067199 1.783723 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.252268 0.222477 -0.090426 2 8 0 1.954937 -0.344153 0.207829 3 6 0 0.804146 0.339360 0.106612 4 6 0 -0.310030 -0.381547 0.170343 5 6 0 -1.491438 0.334369 0.190598 6 7 0 -2.724687 -0.145454 -0.018009 7 6 0 -3.908859 0.648978 0.272051 8 1 0 -3.613798 1.664847 0.525895 9 1 0 -4.570117 0.684817 -0.597034 10 1 0 -4.468464 0.226379 1.112822 11 6 0 -2.945472 -1.538778 -0.374630 12 1 0 -2.205160 -1.861298 -1.099751 13 1 0 -2.883601 -2.183907 0.508692 14 1 0 -3.938357 -1.640249 -0.813448 15 1 0 -1.470440 1.392271 0.450139 16 8 0 0.810903 1.589792 -0.434585 17 1 0 1.672602 1.955280 -0.523841 18 6 0 4.280467 -0.863789 0.124570 19 1 0 5.272883 -0.465320 -0.091528 20 1 0 4.268882 -1.216397 1.157201 21 1 0 4.098126 -1.711549 -0.537864 22 1 0 3.258219 0.573933 -1.125157 23 1 0 3.438814 1.067840 0.579281 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8393547 0.4883550 0.4448593 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.9083163491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.002668 -0.000154 -0.004084 Ang= -0.56 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003414 -0.000467 -0.001391 Ang= -0.43 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. Inv3: Mode=1 IEnd= 9948123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1547 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1461 788. Error on total polarization charges = 0.01602 SCF Done: E(RB3LYP) = -479.822982375 A.U. after 15 cycles NFock= 15 Conv=0.60D-09 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005365351 -0.003785432 0.003901943 2 8 -0.018911470 -0.007290875 0.009368767 3 6 -0.011066888 0.009208907 -0.036960745 4 6 0.042435096 0.012402502 0.013086577 5 6 -0.005797614 0.001761651 0.007387509 6 7 0.000771056 -0.002068616 -0.002208553 7 6 -0.000197268 -0.001062550 -0.001387083 8 1 -0.000230188 -0.000312593 0.000331524 9 1 0.000116654 0.000250617 0.000035708 10 1 -0.000478302 0.000568487 0.000049935 11 6 0.001348364 0.001007913 0.000227394 12 1 -0.001567959 0.000921408 0.000341818 13 1 -0.000581107 0.000010455 -0.000516317 14 1 -0.000120345 -0.000502073 0.000267772 15 1 0.006338161 -0.002290540 0.002755420 16 8 0.012831734 0.003404891 0.007903987 17 1 -0.027496687 -0.011700740 -0.001945070 18 6 -0.001387105 0.000299424 -0.000677507 19 1 -0.000806929 0.000199084 -0.000107171 20 1 0.000486152 -0.000376973 -0.000223066 21 1 0.000296082 -0.000258101 0.000091076 22 1 -0.000549670 0.000071736 -0.001098577 23 1 -0.000797118 -0.000458582 -0.000625338 ------------------------------------------------------------------- Cartesian Forces: Max 0.042435096 RMS 0.008979361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042684165 RMS 0.007657153 Search for a local minimum. Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 8 9 6 11 13 10 ITU= 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80861. Iteration 1 RMS(Cart)= 0.14648015 RMS(Int)= 0.01067125 Iteration 2 RMS(Cart)= 0.01998106 RMS(Int)= 0.00066953 Iteration 3 RMS(Cart)= 0.00034255 RMS(Int)= 0.00065022 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00065022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73397 -0.00097 -0.00742 0.00000 -0.00742 2.72655 R2 2.85554 0.00068 0.00544 0.00000 0.00544 2.86099 R3 2.06510 0.00104 0.00246 0.00000 0.00246 2.06756 R4 2.06832 0.00016 0.00152 0.00000 0.00152 2.06984 R5 2.53657 0.00925 0.01348 0.00000 0.01348 2.55005 R6 2.51068 0.04268 0.05033 0.00000 0.05033 2.56100 R7 2.57483 0.00475 -0.00467 0.00000 -0.00467 2.57016 R8 2.61075 0.00040 0.00584 0.00000 0.00584 2.61659 R9 2.53156 -0.00091 0.00272 0.00000 0.00272 2.53429 R10 2.05881 0.00263 0.00695 0.00000 0.00695 2.06576 R11 2.74987 -0.00051 0.00012 0.00000 0.00012 2.74999 R12 2.74972 0.00122 0.00598 0.00000 0.00598 2.75570 R13 2.05580 0.00041 0.00087 0.00000 0.00087 2.05667 R14 2.06478 0.00005 0.00006 0.00000 0.00006 2.06484 R15 2.06892 -0.00001 -0.00049 0.00000 -0.00049 2.06843 R16 2.05092 0.00116 0.00189 0.00000 0.00189 2.05281 R17 2.07033 -0.00039 -0.00192 0.00000 -0.00192 2.06841 R18 2.06030 -0.00028 -0.00119 0.00000 -0.00119 2.05911 R19 1.77682 0.02990 0.03553 0.00000 0.03553 1.81234 R20 2.06176 0.00069 0.00070 0.00000 0.00070 2.06246 R21 2.06213 -0.00031 -0.00076 0.00000 -0.00076 2.06138 R22 2.06211 -0.00022 -0.00069 0.00000 -0.00069 2.06141 A1 1.87474 0.00072 0.00259 0.00000 0.00258 1.87732 A2 1.90291 -0.00012 0.00576 0.00000 0.00576 1.90867 A3 1.90625 0.00054 0.00550 0.00000 0.00550 1.91175 A4 1.94143 -0.00090 -0.01012 0.00000 -0.01011 1.93132 A5 1.93071 -0.00025 -0.00677 0.00000 -0.00676 1.92395 A6 1.90714 0.00004 0.00333 0.00000 0.00335 1.91048 A7 2.15772 -0.01279 -0.01904 0.00000 -0.01904 2.13869 A8 2.02534 0.02329 0.04190 0.00000 0.04529 2.07062 A9 2.08635 -0.02758 -0.04795 0.00000 -0.04453 2.04182 A10 2.11902 0.01083 0.04788 0.00000 0.05126 2.17028 A11 2.02267 0.00917 -0.02404 0.00000 -0.02404 1.99863 A12 2.21346 -0.00461 -0.02535 0.00000 -0.02533 2.18813 A13 2.08311 0.00858 0.05843 0.00000 0.05844 2.14155 A14 1.98519 -0.00393 -0.03217 0.00000 -0.03215 1.95304 A15 2.12065 0.00036 0.00230 0.00000 0.00237 2.12301 A16 2.11860 -0.00165 0.00413 0.00000 0.00419 2.12279 A17 2.03548 0.00129 -0.00228 0.00000 -0.00222 2.03326 A18 1.91303 0.00012 0.00140 0.00000 0.00140 1.91443 A19 1.93034 0.00017 -0.00223 0.00000 -0.00223 1.92811 A20 1.93724 -0.00121 -0.00368 0.00000 -0.00368 1.93356 A21 1.89559 0.00029 0.00393 0.00000 0.00393 1.89952 A22 1.89641 0.00035 0.00130 0.00000 0.00130 1.89771 A23 1.89036 0.00030 -0.00054 0.00000 -0.00054 1.88982 A24 1.92283 0.00030 -0.00544 0.00000 -0.00543 1.91740 A25 1.93658 0.00006 -0.00243 0.00000 -0.00243 1.93416 A26 1.90281 -0.00047 -0.00160 0.00000 -0.00160 1.90121 A27 1.90200 -0.00090 -0.01100 0.00000 -0.01098 1.89101 A28 1.90142 0.00069 0.01750 0.00000 0.01750 1.91892 A29 1.89773 0.00034 0.00339 0.00000 0.00339 1.90112 A30 1.98120 -0.00106 -0.00998 0.00000 -0.00998 1.97122 A31 1.90520 0.00096 0.00379 0.00000 0.00379 1.90899 A32 1.93874 -0.00091 -0.00490 0.00000 -0.00490 1.93384 A33 1.93736 -0.00045 -0.00431 0.00000 -0.00431 1.93305 A34 1.89136 0.00009 0.00280 0.00000 0.00280 1.89415 A35 1.89177 -0.00009 0.00233 0.00000 0.00233 1.89410 A36 1.89827 0.00043 0.00058 0.00000 0.00059 1.89885 D1 -3.12701 0.00023 -0.00885 0.00000 -0.00885 -3.13586 D2 -1.02135 -0.00050 -0.01621 0.00000 -0.01620 -1.03756 D3 1.06149 -0.00020 -0.00535 0.00000 -0.00535 1.05614 D4 -3.13995 -0.00040 -0.00139 0.00000 -0.00139 -3.14134 D5 -1.05540 -0.00024 0.00145 0.00000 0.00145 -1.05395 D6 1.05903 -0.00062 -0.00402 0.00000 -0.00402 1.05500 D7 1.06209 -0.00017 -0.00415 0.00000 -0.00416 1.05793 D8 -3.13655 -0.00002 -0.00131 0.00000 -0.00131 -3.13786 D9 -1.02212 -0.00040 -0.00678 0.00000 -0.00678 -1.02890 D10 -1.06089 0.00056 0.00296 0.00000 0.00297 -1.05792 D11 1.02366 0.00071 0.00581 0.00000 0.00581 1.02947 D12 3.13809 0.00033 0.00034 0.00000 0.00034 3.13843 D13 2.92899 0.01322 0.17002 0.00000 0.17078 3.09977 D14 0.12471 -0.00953 -0.13460 0.00000 -0.13536 -0.01065 D15 3.04089 -0.01464 -0.10115 0.00000 -0.09984 2.94105 D16 -0.44483 0.00063 0.21196 0.00000 0.21065 -0.23418 D17 -0.22698 0.01168 0.11692 0.00000 0.11744 -0.10954 D18 -3.01270 -0.01421 -0.20478 0.00000 -0.20530 3.06519 D19 2.88837 -0.00564 0.08594 0.00000 0.08604 2.97440 D20 -0.31453 -0.00481 0.11194 0.00000 0.11184 -0.20269 D21 2.93879 0.00149 0.08594 0.00000 0.08598 3.02477 D22 -0.05872 0.00137 0.04269 0.00000 0.04275 -0.01597 D23 -0.14443 0.00032 0.05986 0.00000 0.05980 -0.08463 D24 3.14125 0.00020 0.01661 0.00000 0.01657 -3.12537 D25 0.13500 -0.00022 -0.02477 0.00000 -0.02478 0.11022 D26 2.22456 0.00033 -0.02042 0.00000 -0.02042 2.20414 D27 -1.95992 0.00002 -0.02497 0.00000 -0.02497 -1.98489 D28 3.13904 -0.00035 0.01682 0.00000 0.01683 -3.12732 D29 -1.05458 0.00021 0.02117 0.00000 0.02118 -1.03340 D30 1.04413 -0.00010 0.01663 0.00000 0.01663 1.06076 D31 -0.73013 0.00077 0.04985 0.00000 0.04986 -0.68027 D32 1.37778 -0.00011 0.03103 0.00000 0.03103 1.40881 D33 -2.81584 0.00003 0.03270 0.00000 0.03270 -2.78314 D34 2.54884 0.00072 0.00841 0.00000 0.00841 2.55725 D35 -1.62644 -0.00016 -0.01042 0.00000 -0.01042 -1.63686 D36 0.46312 -0.00001 -0.00874 0.00000 -0.00874 0.45438 Item Value Threshold Converged? Maximum Force 0.042684 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.484702 0.001800 NO RMS Displacement 0.147013 0.001200 NO Predicted change in Energy=-7.644160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002386 -0.049946 -0.081063 2 8 0 1.272865 0.608153 0.068559 3 6 0 2.446439 -0.037611 -0.094727 4 6 0 3.597540 0.668988 0.016258 5 6 0 4.743054 -0.105909 0.083767 6 7 0 5.999377 0.357995 0.013351 7 6 0 7.146830 -0.508825 0.236234 8 1 0 6.812957 -1.539346 0.341336 9 1 0 7.841497 -0.447137 -0.604927 10 1 0 7.682232 -0.218327 1.145646 11 6 0 6.281466 1.777288 -0.167013 12 1 0 5.567342 2.210075 -0.861831 13 1 0 6.204705 2.313142 0.784313 14 1 0 7.293226 1.890041 -0.555514 15 1 0 4.715920 -1.188066 0.236023 16 8 0 2.385140 -1.361678 -0.399490 17 1 0 1.492497 -1.711118 -0.370160 18 6 0 -1.081300 0.982972 0.166179 19 1 0 -2.061631 0.515074 0.060360 20 1 0 -1.000399 1.394205 1.173285 21 1 0 -1.007323 1.799183 -0.553744 22 1 0 -0.083389 -0.458048 -1.092973 23 1 0 -0.082521 -0.863414 0.648018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442826 0.000000 3 C 2.448895 1.349426 0.000000 4 C 3.672303 2.326059 1.355225 0.000000 5 C 4.748632 3.542926 2.304553 1.384639 0.000000 6 N 6.016352 4.733450 3.576528 2.421889 1.341087 7 C 7.170951 5.981574 4.735531 3.746077 2.442075 8 H 6.988965 5.948006 4.638085 3.914246 2.530925 9 H 7.871385 6.686864 5.434581 4.432017 3.192348 10 H 7.783735 6.551578 5.383745 4.329845 3.127139 11 C 6.544691 5.148636 4.243409 2.909532 2.444593 12 H 6.061284 4.676998 3.921808 2.650681 2.633893 13 H 6.697838 5.267099 4.519216 3.176548 2.911872 14 H 7.564034 6.186877 5.236364 3.933953 3.300890 15 H 4.863978 3.887040 2.565831 2.178927 1.093152 16 O 2.742684 2.310077 1.360070 2.401326 2.714820 17 H 2.253385 2.370597 1.945892 3.200848 3.653609 18 C 1.513970 2.385815 3.681658 4.691760 5.925838 19 H 2.140032 3.335804 4.544470 5.661435 6.833001 20 H 2.157543 2.646890 3.941909 4.796426 6.035283 21 H 2.156989 2.646709 3.938652 4.775668 6.091193 22 H 1.094107 2.079752 2.751962 4.006226 4.980288 23 H 1.095313 2.082872 2.762111 4.036115 4.917150 6 7 8 9 10 6 N 0.000000 7 C 1.455232 0.000000 8 H 2.090308 1.088344 0.000000 9 H 2.103310 1.092666 1.773762 0.000000 10 H 2.108611 1.094566 1.774160 1.772632 0.000000 11 C 1.458252 2.477454 3.397199 2.752005 2.769061 12 H 2.093514 3.330608 4.130052 3.506930 3.794715 13 H 2.111668 3.025143 3.925285 3.496887 2.953301 14 H 2.084423 2.530387 3.577108 2.401134 2.736876 15 H 2.021670 2.524023 2.128861 3.320453 3.250663 16 O 4.023733 4.879057 4.492878 5.536283 5.635059 17 H 4.973960 5.812461 5.370570 6.477852 6.545144 18 C 7.109848 8.362565 8.289274 9.069517 8.899549 19 H 8.062675 9.266879 9.113610 9.971981 9.831510 20 H 7.170498 8.418844 8.387275 9.204983 8.831144 21 H 7.175825 8.511238 8.550071 9.129632 9.081114 22 H 6.236179 7.351561 7.126432 7.939908 8.085404 23 H 6.235714 7.249746 6.935312 8.033257 7.807378 11 12 13 14 15 11 C 0.000000 12 H 1.086301 0.000000 13 H 1.094556 1.768232 0.000000 14 H 1.089635 1.781832 1.777366 0.000000 15 H 3.377380 3.671181 3.843899 4.091916 0.000000 16 O 5.008844 4.805995 5.430909 5.889595 2.422098 17 H 5.928277 5.676430 6.303362 6.830165 3.321370 18 C 7.412981 6.838642 7.432181 8.454366 6.190804 19 H 8.441099 7.869224 8.490551 9.475398 6.990475 20 H 7.414089 6.924057 7.273876 8.486390 6.342152 21 H 7.299074 6.594692 7.353087 8.301046 6.504068 22 H 6.809223 6.253245 7.123470 7.759951 5.033143 23 H 6.938149 6.606582 7.045445 7.964399 4.827026 16 17 18 19 20 16 O 0.000000 17 H 0.959051 0.000000 18 C 4.222981 3.764335 0.000000 19 H 4.848446 4.215816 1.091409 0.000000 20 H 4.640084 4.270806 1.090834 1.771351 0.000000 21 H 4.639357 4.313353 1.090853 1.771334 1.773889 22 H 2.718658 2.139173 2.158201 2.488088 3.067193 23 H 2.726699 2.058147 2.153804 2.482428 2.493040 21 22 23 21 H 0.000000 22 H 2.497902 0.000000 23 H 3.064133 1.787560 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.253502 0.241401 -0.032125 2 8 0 1.972794 -0.413641 0.079471 3 6 0 0.804800 0.247161 -0.062232 4 6 0 -0.351833 -0.455480 0.009393 5 6 0 -1.492457 0.323755 0.104234 6 7 0 -2.751413 -0.127544 0.004875 7 6 0 -3.894405 0.736553 0.259050 8 1 0 -3.554220 1.758906 0.412546 9 1 0 -4.583735 0.717666 -0.588527 10 1 0 -4.437959 0.409329 1.150985 11 6 0 -3.041961 -1.535256 -0.240949 12 1 0 -2.326098 -1.941481 -0.949871 13 1 0 -2.975342 -2.113832 0.685801 14 1 0 -4.051799 -1.623225 -0.640689 15 1 0 -1.458965 1.397760 0.305166 16 8 0 0.877221 1.583109 -0.306749 17 1 0 1.772010 1.924503 -0.255942 18 6 0 4.323623 -0.809250 0.175426 19 1 0 5.307826 -0.344077 0.097120 20 1 0 4.233059 -1.264714 1.162477 21 1 0 4.248972 -1.591753 -0.580932 22 1 0 3.344180 0.693954 -1.024116 23 1 0 3.334229 1.020709 0.733299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9497590 0.4818608 0.4374715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.5430275813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000890 -0.000056 -0.000658 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001579 0.000094 0.003426 Ang= 0.43 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. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1616 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1629 532. Error on total polarization charges = 0.01590 SCF Done: E(RB3LYP) = -479.830598725 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757416 -0.000911227 0.000312730 2 8 -0.001784998 -0.001301246 0.000839530 3 6 -0.001855436 0.001733185 -0.000163851 4 6 0.008903060 0.000726611 0.000464819 5 6 -0.000641353 0.002683856 0.000192554 6 7 -0.000169876 -0.000803245 -0.001374933 7 6 -0.000334595 -0.000173524 0.000342662 8 1 -0.000073686 -0.000076466 0.000138266 9 1 -0.000112593 -0.000036322 -0.000026441 10 1 -0.000039105 0.000217836 0.000019313 11 6 -0.000511102 -0.000206407 0.000066441 12 1 -0.000134935 0.000322605 0.000004097 13 1 0.000199850 -0.000008196 0.000066479 14 1 -0.000153367 -0.000026280 -0.000249309 15 1 0.000591477 -0.000378621 0.002127880 16 8 0.003235517 0.001976352 -0.002392964 17 1 -0.007509299 -0.003083514 0.000070567 18 6 -0.000070410 -0.000291706 -0.000204546 19 1 -0.000250706 0.000082509 0.000016856 20 1 0.000088627 -0.000065882 -0.000027031 21 1 0.000080530 -0.000065584 0.000014005 22 1 -0.000011008 -0.000156994 -0.000070662 23 1 -0.000204010 -0.000157742 -0.000166460 ------------------------------------------------------------------- Cartesian Forces: Max 0.008903060 RMS 0.001685718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008112804 RMS 0.001823963 Search for a local minimum. Step number 14 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 8 9 6 11 13 10 14 ITU= 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00408 0.00583 0.00950 0.01110 Eigenvalues --- 0.01213 0.01364 0.01935 0.02193 0.02412 Eigenvalues --- 0.02550 0.05463 0.05701 0.05873 0.05878 Eigenvalues --- 0.07357 0.07423 0.07487 0.07556 0.07604 Eigenvalues --- 0.11155 0.13530 0.14647 0.15826 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16085 0.16389 0.18310 0.21980 Eigenvalues --- 0.22140 0.23927 0.24885 0.25900 0.26329 Eigenvalues --- 0.28332 0.31014 0.34183 0.34274 0.34554 Eigenvalues --- 0.34565 0.34608 0.34609 0.34619 0.34641 Eigenvalues --- 0.34683 0.35010 0.35014 0.35556 0.36604 Eigenvalues --- 0.37435 0.37593 0.38265 0.39929 0.51050 Eigenvalues --- 0.52025 0.57425 0.60671 RFO step: Lambda=-3.37734702D-03 EMin= 7.77441459D-04 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.18748405 RMS(Int)= 0.01494626 Iteration 2 RMS(Cart)= 0.04324662 RMS(Int)= 0.00060939 Iteration 3 RMS(Cart)= 0.00082587 RMS(Int)= 0.00028853 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00028853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72655 0.00041 0.00001 -0.00406 -0.00405 2.72250 R2 2.86099 -0.00018 -0.00001 0.00126 0.00126 2.86224 R3 2.06756 0.00013 -0.00000 -0.00059 -0.00059 2.06697 R4 2.06984 0.00003 -0.00000 0.00202 0.00202 2.07186 R5 2.55005 -0.00010 -0.00002 0.01349 0.01347 2.56352 R6 2.56100 0.00774 -0.00006 0.00902 0.00896 2.56996 R7 2.57016 0.00180 0.00001 0.01452 0.01452 2.58468 R8 2.61659 -0.00197 -0.00001 -0.00833 -0.00834 2.60825 R9 2.53429 -0.00145 -0.00000 0.00209 0.00208 2.53637 R10 2.06576 0.00065 -0.00001 0.00014 0.00014 2.06589 R11 2.74999 -0.00034 -0.00000 -0.00267 -0.00268 2.74732 R12 2.75570 -0.00000 -0.00001 -0.00245 -0.00246 2.75324 R13 2.05667 0.00010 -0.00000 -0.00004 -0.00004 2.05663 R14 2.06484 -0.00005 -0.00000 0.00093 0.00093 2.06577 R15 2.06843 0.00006 0.00000 0.00055 0.00055 2.06898 R16 2.05281 0.00022 -0.00000 -0.00139 -0.00139 2.05142 R17 2.06841 0.00004 0.00000 0.00327 0.00327 2.07168 R18 2.05911 -0.00006 0.00000 0.00028 0.00028 2.05939 R19 1.81234 0.00811 -0.00004 0.01492 0.01488 1.82722 R20 2.06246 0.00019 -0.00000 0.00020 0.00020 2.06266 R21 2.06138 -0.00005 0.00000 0.00010 0.00010 2.06147 R22 2.06141 -0.00006 0.00000 -0.00001 -0.00001 2.06141 A1 1.87732 0.00031 -0.00000 0.00096 0.00096 1.87828 A2 1.90867 -0.00015 -0.00001 0.00294 0.00293 1.91160 A3 1.91175 0.00008 -0.00001 0.00657 0.00657 1.91832 A4 1.93132 -0.00008 0.00001 -0.00032 -0.00032 1.93100 A5 1.92395 -0.00006 0.00001 -0.00943 -0.00942 1.91453 A6 1.91048 -0.00009 -0.00000 -0.00052 -0.00055 1.90993 A7 2.13869 -0.00477 0.00002 0.00430 0.00433 2.14301 A8 2.07062 0.00501 -0.00003 0.01350 0.01203 2.08266 A9 2.04182 -0.00763 0.00008 0.00232 0.00099 2.04281 A10 2.17028 0.00260 -0.00004 -0.01859 -0.01999 2.15029 A11 1.99863 0.00310 0.00003 0.02965 0.02968 2.02830 A12 2.18813 -0.00043 0.00003 0.01125 0.01077 2.19890 A13 2.14155 0.00076 -0.00007 -0.01320 -0.01377 2.12778 A14 1.95304 -0.00034 0.00004 0.00026 -0.00022 1.95282 A15 2.12301 -0.00019 -0.00000 0.00253 0.00236 2.12537 A16 2.12279 -0.00054 -0.00000 0.00188 0.00171 2.12450 A17 2.03326 0.00072 0.00000 -0.00149 -0.00166 2.03160 A18 1.91443 0.00003 -0.00000 0.00098 0.00098 1.91541 A19 1.92811 -0.00003 0.00000 0.00175 0.00175 1.92986 A20 1.93356 -0.00029 0.00000 -0.00059 -0.00058 1.93298 A21 1.89952 0.00007 -0.00000 -0.00056 -0.00056 1.89895 A22 1.89771 0.00010 -0.00000 -0.00052 -0.00052 1.89719 A23 1.88982 0.00012 0.00000 -0.00113 -0.00113 1.88869 A24 1.91740 0.00033 0.00001 0.00125 0.00126 1.91865 A25 1.93416 -0.00002 0.00000 -0.00350 -0.00349 1.93066 A26 1.90121 -0.00007 0.00000 0.00254 0.00254 1.90375 A27 1.89101 -0.00011 0.00001 0.00348 0.00350 1.89451 A28 1.91892 -0.00016 -0.00002 -0.00081 -0.00083 1.91808 A29 1.90112 0.00002 -0.00000 -0.00303 -0.00304 1.89808 A30 1.97122 0.00033 0.00001 -0.00207 -0.00206 1.96917 A31 1.90899 0.00032 -0.00000 0.00182 0.00182 1.91081 A32 1.93384 -0.00018 0.00001 -0.00021 -0.00020 1.93364 A33 1.93305 -0.00015 0.00001 -0.00205 -0.00205 1.93100 A34 1.89415 -0.00004 -0.00000 0.00039 0.00038 1.89453 A35 1.89410 -0.00005 -0.00000 0.00055 0.00055 1.89465 A36 1.89885 0.00010 -0.00000 -0.00045 -0.00045 1.89840 D1 -3.13586 0.00013 0.00001 0.01195 0.01196 -3.12389 D2 -1.03756 0.00013 0.00002 0.01382 0.01383 -1.02373 D3 1.05614 -0.00002 0.00001 0.01899 0.01901 1.07515 D4 -3.14134 -0.00009 0.00000 -0.00021 -0.00021 -3.14155 D5 -1.05395 -0.00005 -0.00000 0.00130 0.00130 -1.05265 D6 1.05500 -0.00014 0.00001 -0.00077 -0.00077 1.05424 D7 1.05793 -0.00006 0.00001 -0.00418 -0.00417 1.05376 D8 -3.13786 -0.00002 0.00000 -0.00267 -0.00267 -3.14052 D9 -1.02890 -0.00011 0.00001 -0.00475 -0.00473 -1.03363 D10 -1.05792 0.00015 -0.00000 0.00294 0.00293 -1.05499 D11 1.02947 0.00019 -0.00001 0.00445 0.00444 1.03391 D12 3.13843 0.00010 -0.00000 0.00238 0.00237 3.14080 D13 3.09977 -0.00011 -0.00021 -0.07071 -0.07141 3.02837 D14 -0.01065 0.00041 0.00017 0.02323 0.02389 0.01323 D15 2.94105 -0.00313 0.00013 -0.15608 -0.15610 2.78495 D16 -0.23418 -0.00389 -0.00027 -0.25701 -0.25712 -0.49130 D17 -0.10954 -0.00015 -0.00014 -0.09446 -0.09414 -0.20367 D18 3.06519 0.00037 0.00025 0.00474 0.00453 3.06971 D19 2.97440 -0.00339 -0.00011 -0.15898 -0.15927 2.81513 D20 -0.20269 -0.00379 -0.00014 -0.22354 -0.22350 -0.42619 D21 3.02477 -0.00047 -0.00011 -0.03099 -0.03115 2.99362 D22 -0.01597 -0.00044 -0.00005 -0.06664 -0.06680 -0.08277 D23 -0.08463 -0.00012 -0.00008 0.02784 0.02787 -0.05676 D24 -3.12537 -0.00009 -0.00002 -0.00781 -0.00778 -3.13315 D25 0.11022 -0.00010 0.00003 -0.06210 -0.06207 0.04815 D26 2.20414 -0.00001 0.00003 -0.06107 -0.06104 2.14310 D27 -1.98489 -0.00006 0.00003 -0.06173 -0.06169 -2.04658 D28 -3.12732 -0.00019 -0.00002 -0.02802 -0.02804 3.12783 D29 -1.03340 -0.00011 -0.00003 -0.02698 -0.02701 -1.06041 D30 1.06076 -0.00016 -0.00002 -0.02764 -0.02766 1.03310 D31 -0.68027 0.00014 -0.00006 0.10899 0.10892 -0.57135 D32 1.40881 0.00021 -0.00004 0.11191 0.11186 1.52067 D33 -2.78314 0.00017 -0.00004 0.10764 0.10759 -2.67555 D34 2.55725 0.00021 -0.00001 0.07487 0.07487 2.63212 D35 -1.63686 0.00028 0.00001 0.07779 0.07781 -1.55904 D36 0.45438 0.00025 0.00001 0.07352 0.07354 0.52792 Item Value Threshold Converged? Maximum Force 0.008113 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.719683 0.001800 NO RMS Displacement 0.224058 0.001200 NO Predicted change in Energy=-2.146944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011767 -0.028662 -0.143162 2 8 0 1.258318 0.572818 0.174139 3 6 0 2.444098 -0.021344 -0.110712 4 6 0 3.599844 0.664458 0.097694 5 6 0 4.746567 -0.094695 0.214910 6 7 0 6.004798 0.349678 0.070485 7 6 0 7.152423 -0.483663 0.389990 8 1 0 6.815335 -1.473031 0.693259 9 1 0 7.807052 -0.585670 -0.479522 10 1 0 7.734600 -0.045390 1.207116 11 6 0 6.291741 1.718380 -0.338201 12 1 0 5.517693 2.073568 -1.011361 13 1 0 6.327269 2.382181 0.533552 14 1 0 7.259448 1.745219 -0.838645 15 1 0 4.717587 -1.139906 0.534022 16 8 0 2.396346 -1.235031 -0.739551 17 1 0 1.508074 -1.616852 -0.751000 18 6 0 -1.096782 0.931528 0.298310 19 1 0 -2.075277 0.504363 0.071416 20 1 0 -1.038517 1.114399 1.372179 21 1 0 -1.003851 1.883872 -0.225481 22 1 0 -0.071787 -0.209400 -1.220250 23 1 0 -0.119074 -0.979127 0.392703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440685 0.000000 3 C 2.456091 1.356556 0.000000 4 C 3.685398 2.344566 1.359965 0.000000 5 C 4.772245 3.551777 2.326537 1.380227 0.000000 6 N 6.032233 4.752853 3.584560 2.425619 1.342188 7 C 7.198395 5.991930 4.757390 3.744921 2.443377 8 H 7.028166 5.944361 4.675625 3.906781 2.531487 9 H 7.845848 6.682462 5.405161 4.426805 3.176454 10 H 7.863189 6.587220 5.452216 4.339460 3.148848 11 C 6.544036 5.187499 4.228799 2.923536 2.445554 12 H 5.978969 4.669040 3.827115 2.625593 2.607631 13 H 6.815679 5.394186 4.612052 3.252598 2.955514 14 H 7.516710 6.197889 5.180562 3.929056 3.287831 15 H 4.905123 3.876788 2.614500 2.166901 1.093224 16 O 2.758625 2.323415 1.367755 2.399468 2.781170 17 H 2.280731 2.390171 1.957487 3.209386 3.706452 18 C 1.514635 2.385494 3.689593 4.708489 5.933365 19 H 2.142016 3.335879 4.553492 5.677440 6.849600 20 H 2.158022 2.646518 3.951896 4.831268 6.022323 21 H 2.156106 2.644988 3.940986 4.773408 6.097211 22 H 1.093795 2.079751 2.756106 3.997684 5.028855 23 H 1.096380 2.086507 2.782198 4.076610 4.948565 6 7 8 9 10 6 N 0.000000 7 C 1.453817 0.000000 8 H 2.089757 1.088324 0.000000 9 H 2.103689 1.093159 1.773789 0.000000 10 H 2.107184 1.094856 1.774052 1.772541 0.000000 11 C 1.456951 2.473869 3.394579 2.761302 2.753313 12 H 2.092716 3.342986 4.143425 3.549023 3.785010 13 H 2.109381 2.985724 3.889264 3.467595 2.885718 14 H 2.085234 2.547335 3.591810 2.421133 2.759926 15 H 2.022533 2.525832 2.129994 3.298371 3.279237 16 O 4.023480 4.945775 4.651564 5.455734 5.805318 17 H 4.976204 5.868956 5.502143 6.388597 6.713668 18 C 7.129017 8.370218 8.278857 9.065604 8.931607 19 H 8.081555 9.285910 9.129061 9.957517 9.890689 20 H 7.203297 8.402975 8.296910 9.195821 8.850985 21 H 7.180704 8.515211 8.558770 9.153971 9.062831 22 H 6.237263 7.406571 7.258838 7.922523 8.176716 23 H 6.274659 7.288357 6.958469 7.983675 7.950807 11 12 13 14 15 11 C 0.000000 12 H 1.085566 0.000000 13 H 1.096288 1.771275 0.000000 14 H 1.089781 1.780830 1.776965 0.000000 15 H 3.377652 3.654421 3.872489 4.082796 0.000000 16 O 4.904877 4.556700 5.491555 5.704514 2.649377 17 H 5.846165 5.455642 6.392729 6.662545 3.489947 18 C 7.457516 6.838915 7.568108 8.472387 6.176834 19 H 8.464550 7.828665 8.622213 9.460710 7.004329 20 H 7.551349 7.041673 7.520995 8.610569 6.238359 21 H 7.298339 6.571463 7.387135 8.287177 6.515744 22 H 6.707372 6.041346 7.123204 7.596919 5.184729 23 H 6.993519 6.562277 7.271421 7.961210 4.841395 16 17 18 19 20 16 O 0.000000 17 H 0.966925 0.000000 18 C 4.239466 3.792172 0.000000 19 H 4.866063 4.244564 1.091515 0.000000 20 H 4.666637 4.295666 1.090885 1.771722 0.000000 21 H 4.642538 4.340623 1.090849 1.771763 1.773642 22 H 2.715634 2.167274 2.158322 2.488339 3.067197 23 H 2.770346 2.088626 2.148354 2.476025 2.487488 21 22 23 21 H 0.000000 22 H 2.498018 0.000000 23 H 3.059696 1.787828 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.263161 0.231598 -0.075769 2 8 0 1.986209 -0.386378 0.175373 3 6 0 0.807106 0.239724 -0.065368 4 6 0 -0.355064 -0.453339 0.070758 5 6 0 -1.497750 0.300808 0.245569 6 7 0 -2.757513 -0.119456 0.051033 7 6 0 -3.902487 0.690479 0.433949 8 1 0 -3.561655 1.646189 0.827524 9 1 0 -4.548316 0.874785 -0.428566 10 1 0 -4.495135 0.185181 1.203463 11 6 0 -3.049748 -1.443906 -0.481075 12 1 0 -2.271860 -1.743179 -1.176617 13 1 0 -3.097791 -2.182787 0.327377 14 1 0 -4.012921 -1.418624 -0.990271 15 1 0 -1.464781 1.313015 0.657257 16 8 0 0.868774 1.504435 -0.582531 17 1 0 1.759635 1.879112 -0.552044 18 6 0 4.337614 -0.772320 0.287300 19 1 0 5.320996 -0.333872 0.108060 20 1 0 4.268159 -1.050136 1.339928 21 1 0 4.243219 -1.673238 -0.320472 22 1 0 3.334387 0.507566 -1.131778 23 1 0 3.371807 1.129457 0.543985 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9528509 0.4741912 0.4395054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.1913080255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.10D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002819 0.000170 -0.000129 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1406 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1578 203. Error on total polarization charges = 0.01579 SCF Done: E(RB3LYP) = -479.833317442 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091351 -0.001818830 0.000602043 2 8 0.001039674 -0.002655148 0.002738516 3 6 0.001345888 0.010223646 -0.006962944 4 6 -0.000523135 -0.013460481 0.000813641 5 6 -0.002673201 0.005333930 0.002824043 6 7 0.003073190 -0.000510452 -0.003726784 7 6 -0.000350046 0.000323757 0.000608799 8 1 -0.000026394 -0.000142532 0.000165887 9 1 0.000105199 -0.000134458 0.000007914 10 1 -0.000056191 0.000004178 0.000075393 11 6 -0.000740543 -0.000688717 0.002388274 12 1 -0.000420678 0.000374280 -0.000484359 13 1 0.000170629 0.000095527 -0.000521725 14 1 -0.000128407 0.000166860 -0.000535229 15 1 -0.000163154 0.000323646 0.000646437 16 8 -0.000966621 0.002025389 0.002730941 17 1 -0.000945763 0.000417690 0.000214484 18 6 0.000486217 0.000285007 -0.000529804 19 1 -0.000100941 0.000002656 -0.000005068 20 1 0.000042424 -0.000075666 -0.000028386 21 1 -0.000128338 0.000087058 0.000038684 22 1 0.000113934 -0.000173218 -0.000311543 23 1 0.000754906 -0.000004124 -0.000749214 ------------------------------------------------------------------- Cartesian Forces: Max 0.013460481 RMS 0.002548341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009618237 RMS 0.001862856 Search for a local minimum. Step number 15 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 12 11 13 10 14 15 DE= -2.72D-03 DEPred=-2.15D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 1.2548D-01 1.5205D+00 Trust test= 1.27D+00 RLast= 5.07D-01 DXMaxT set to 1.25D-01 ITU= 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00332 0.00489 0.00583 0.00950 Eigenvalues --- 0.01112 0.01328 0.01969 0.02209 0.02447 Eigenvalues --- 0.02589 0.05469 0.05718 0.05868 0.05929 Eigenvalues --- 0.07418 0.07462 0.07505 0.07583 0.08926 Eigenvalues --- 0.10970 0.13431 0.13732 0.15870 0.15962 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16014 0.16029 0.16306 0.18142 0.22040 Eigenvalues --- 0.22109 0.24267 0.24962 0.25864 0.27472 Eigenvalues --- 0.29340 0.31058 0.34183 0.34274 0.34550 Eigenvalues --- 0.34563 0.34607 0.34608 0.34618 0.34644 Eigenvalues --- 0.34679 0.35010 0.35015 0.35515 0.37434 Eigenvalues --- 0.37584 0.38144 0.38239 0.44279 0.50231 Eigenvalues --- 0.54627 0.58064 0.72447 RFO step: Lambda=-3.21414373D-03 EMin= 2.40037922D-03 Quartic linear search produced a step of 0.30806. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.23106139 RMS(Int)= 0.02428629 Iteration 2 RMS(Cart)= 0.10522195 RMS(Int)= 0.00307256 Iteration 3 RMS(Cart)= 0.00503717 RMS(Int)= 0.00022118 Iteration 4 RMS(Cart)= 0.00000917 RMS(Int)= 0.00022116 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72250 -0.00019 -0.00125 0.00471 0.00346 2.72596 R2 2.86224 -0.00017 0.00039 -0.00640 -0.00601 2.85623 R3 2.06697 0.00032 -0.00018 0.00081 0.00063 2.06760 R4 2.07186 -0.00043 0.00062 -0.00007 0.00055 2.07240 R5 2.56352 -0.00354 0.00415 -0.00577 -0.00162 2.56190 R6 2.56996 -0.00532 0.00276 -0.02924 -0.02648 2.54348 R7 2.58468 -0.00346 0.00447 -0.03560 -0.03112 2.55356 R8 2.60825 -0.00372 -0.00257 -0.01470 -0.01727 2.59098 R9 2.53637 0.00158 0.00064 -0.00392 -0.00328 2.53309 R10 2.06589 -0.00012 0.00004 -0.00088 -0.00084 2.06505 R11 2.74732 -0.00010 -0.00082 -0.00224 -0.00306 2.74425 R12 2.75324 -0.00050 -0.00076 -0.00587 -0.00663 2.74661 R13 2.05663 0.00018 -0.00001 0.00022 0.00021 2.05684 R14 2.06577 0.00007 0.00029 0.00003 0.00031 2.06608 R15 2.06898 0.00003 0.00017 0.00103 0.00120 2.07018 R16 2.05142 0.00073 -0.00043 -0.00054 -0.00097 2.05045 R17 2.07168 -0.00036 0.00101 0.00134 0.00235 2.07403 R18 2.05939 0.00014 0.00009 0.00152 0.00160 2.06099 R19 1.82722 0.00070 0.00458 -0.01482 -0.01024 1.81698 R20 2.06266 0.00009 0.00006 0.00054 0.00060 2.06326 R21 2.06147 -0.00003 0.00003 -0.00018 -0.00015 2.06133 R22 2.06141 0.00004 -0.00000 -0.00019 -0.00019 2.06122 A1 1.87828 -0.00007 0.00030 -0.00205 -0.00175 1.87653 A2 1.91160 -0.00009 0.00090 -0.00398 -0.00308 1.90852 A3 1.91832 -0.00041 0.00202 -0.00003 0.00199 1.92031 A4 1.93100 -0.00002 -0.00010 0.00025 0.00014 1.93114 A5 1.91453 0.00099 -0.00290 0.00221 -0.00070 1.91383 A6 1.90993 -0.00040 -0.00017 0.00349 0.00331 1.91324 A7 2.14301 -0.00672 0.00133 0.00762 0.00895 2.15196 A8 2.08266 0.00543 0.00371 0.03526 0.03822 2.12088 A9 2.04281 -0.00586 0.00031 -0.00942 -0.00979 2.03302 A10 2.15029 0.00084 -0.00616 -0.02712 -0.03389 2.11640 A11 2.02830 0.00962 0.00914 0.08109 0.09023 2.11853 A12 2.19890 -0.00011 0.00332 0.01644 0.01948 2.21838 A13 2.12778 -0.00020 -0.00424 -0.02993 -0.03442 2.09336 A14 1.95282 0.00037 -0.00007 0.01254 0.01218 1.96500 A15 2.12537 0.00028 0.00073 0.00091 0.00106 2.12643 A16 2.12450 -0.00166 0.00053 -0.01190 -0.01190 2.11259 A17 2.03160 0.00135 -0.00051 0.00718 0.00609 2.03769 A18 1.91541 0.00001 0.00030 -0.00046 -0.00016 1.91525 A19 1.92986 0.00026 0.00054 0.00386 0.00440 1.93426 A20 1.93298 -0.00013 -0.00018 -0.00055 -0.00073 1.93224 A21 1.89895 -0.00007 -0.00017 -0.00216 -0.00233 1.89662 A22 1.89719 -0.00007 -0.00016 -0.00113 -0.00129 1.89590 A23 1.88869 -0.00001 -0.00035 0.00034 -0.00001 1.88868 A24 1.91865 0.00000 0.00039 0.00575 0.00612 1.92478 A25 1.93066 0.00065 -0.00108 0.00323 0.00213 1.93280 A26 1.90375 0.00021 0.00078 0.00129 0.00207 1.90582 A27 1.89451 -0.00026 0.00108 0.00473 0.00577 1.90028 A28 1.91808 -0.00041 -0.00026 -0.01433 -0.01459 1.90350 A29 1.89808 -0.00020 -0.00094 -0.00093 -0.00187 1.89621 A30 1.96917 -0.00141 -0.00063 -0.00608 -0.00671 1.96246 A31 1.91081 0.00005 0.00056 -0.00039 0.00017 1.91098 A32 1.93364 -0.00017 -0.00006 -0.00000 -0.00007 1.93357 A33 1.93100 0.00025 -0.00063 0.00177 0.00114 1.93214 A34 1.89453 0.00001 0.00012 -0.00159 -0.00148 1.89306 A35 1.89465 -0.00011 0.00017 -0.00097 -0.00081 1.89384 A36 1.89840 -0.00003 -0.00014 0.00111 0.00097 1.89937 D1 -3.12389 0.00028 0.00368 -0.00020 0.00348 -3.12042 D2 -1.02373 0.00016 0.00426 -0.00341 0.00085 -1.02288 D3 1.07515 -0.00064 0.00586 -0.00163 0.00423 1.07938 D4 -3.14155 -0.00003 -0.00006 -0.00112 -0.00119 3.14045 D5 -1.05265 -0.00009 0.00040 -0.00334 -0.00294 -1.05560 D6 1.05424 -0.00007 -0.00024 -0.00077 -0.00101 1.05323 D7 1.05376 0.00013 -0.00128 0.00483 0.00354 1.05731 D8 -3.14052 0.00007 -0.00082 0.00261 0.00179 -3.13874 D9 -1.03363 0.00009 -0.00146 0.00518 0.00372 -1.02991 D10 -1.05499 -0.00000 0.00090 -0.00112 -0.00022 -1.05521 D11 1.03391 -0.00006 0.00137 -0.00334 -0.00198 1.03193 D12 3.14080 -0.00005 0.00073 -0.00077 -0.00004 3.14076 D13 3.02837 0.00157 -0.02200 -0.02228 -0.04480 2.98356 D14 0.01323 -0.00197 0.00736 -0.00935 -0.00147 0.01177 D15 2.78495 -0.00370 -0.04809 -0.17086 -0.21891 2.56604 D16 -0.49130 -0.00042 -0.07921 -0.18288 -0.26213 -0.75343 D17 -0.20367 0.00215 -0.02900 0.10817 0.07985 -0.12383 D18 3.06971 -0.00186 0.00139 0.11667 0.11738 -3.09609 D19 2.81513 -0.00296 -0.04907 -0.22392 -0.27330 2.54184 D20 -0.42619 -0.00218 -0.06885 -0.23624 -0.30479 -0.73098 D21 2.99362 0.00000 -0.00959 -0.09122 -0.10081 2.89281 D22 -0.08277 0.00035 -0.02058 -0.01916 -0.04004 -0.12281 D23 -0.05676 -0.00069 0.00859 -0.07779 -0.06891 -0.12566 D24 -3.13315 -0.00034 -0.00240 -0.00573 -0.00814 -3.14129 D25 0.04815 0.00011 -0.01912 0.06045 0.04149 0.08964 D26 2.14310 0.00019 -0.01880 0.05992 0.04127 2.18437 D27 -2.04658 0.00026 -0.01900 0.06251 0.04366 -2.00292 D28 3.12783 -0.00033 -0.00864 -0.00864 -0.01744 3.11039 D29 -1.06041 -0.00025 -0.00832 -0.00917 -0.01765 -1.07807 D30 1.03310 -0.00017 -0.00852 -0.00659 -0.01527 1.01783 D31 -0.57135 -0.00015 0.03355 -0.09308 -0.05947 -0.63082 D32 1.52067 -0.00006 0.03446 -0.08146 -0.04691 1.47376 D33 -2.67555 0.00023 0.03314 -0.07981 -0.04660 -2.72215 D34 2.63212 0.00021 0.02307 -0.02451 -0.00153 2.63059 D35 -1.55904 0.00030 0.02397 -0.01289 0.01102 -1.54802 D36 0.52792 0.00059 0.02266 -0.01125 0.01134 0.53926 Item Value Threshold Converged? Maximum Force 0.009618 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.996376 0.001800 NO RMS Displacement 0.322604 0.001200 NO Predicted change in Energy=-2.779040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011255 0.022645 -0.214214 2 8 0 1.253775 0.505945 0.282753 3 6 0 2.450742 0.037359 -0.148075 4 6 0 3.606445 0.631533 0.202498 5 6 0 4.757046 -0.093007 0.378684 6 7 0 6.008890 0.296981 0.100091 7 6 0 7.165369 -0.423451 0.602494 8 1 0 6.840667 -1.322273 1.123433 9 1 0 7.828365 -0.714055 -0.216863 10 1 0 7.736116 0.198675 1.300567 11 6 0 6.267596 1.549603 -0.590203 12 1 0 5.498037 1.736149 -1.332038 13 1 0 6.287856 2.387141 0.118806 14 1 0 7.235973 1.491084 -1.088494 15 1 0 4.722617 -1.053200 0.899269 16 8 0 2.415438 -0.920352 -1.100711 17 1 0 1.522184 -1.228681 -1.278260 18 6 0 -1.101925 0.804546 0.481172 19 1 0 -2.076868 0.464138 0.126619 20 1 0 -1.056032 0.656565 1.560920 21 1 0 -1.008548 1.870108 0.267655 22 1 0 -0.057589 0.174978 -1.296692 23 1 0 -0.120759 -1.044736 0.012478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442517 0.000000 3 C 2.462930 1.355697 0.000000 4 C 3.692174 2.357386 1.345954 0.000000 5 C 4.806413 3.555398 2.369285 1.371089 0.000000 6 N 6.034583 4.763208 3.576227 2.427788 1.340454 7 C 7.236708 5.992742 4.796186 3.733487 2.441168 8 H 7.109637 5.938222 4.768309 3.889173 2.531248 9 H 7.874159 6.705464 5.430302 4.450964 3.189573 10 H 7.896031 6.568950 5.482678 4.295033 3.132060 11 C 6.472785 5.195159 4.129253 2.924543 2.432832 12 H 5.876897 4.704754 3.684244 2.674527 2.611790 13 H 6.736508 5.376593 4.507343 3.206108 2.926098 14 H 7.446006 6.215908 5.088825 3.947020 3.287406 15 H 4.980646 3.852777 2.729041 2.137675 1.092779 16 O 2.750266 2.301685 1.351285 2.350573 2.890716 17 H 2.247097 2.348984 1.934527 3.161832 3.807828 18 C 1.511453 2.382825 3.688627 4.719782 5.928208 19 H 2.139588 3.334563 4.555969 5.686284 6.861220 20 H 2.155113 2.644164 3.949879 4.856400 5.979249 21 H 2.154045 2.641831 3.936812 4.778752 6.091652 22 H 1.094126 2.079389 2.762243 3.985117 5.104842 23 H 1.096669 2.089738 2.794518 4.091214 4.983260 6 7 8 9 10 6 N 0.000000 7 C 1.452196 0.000000 8 H 2.088316 1.088434 0.000000 9 H 2.105503 1.093325 1.772532 0.000000 10 H 2.105734 1.095491 1.773835 1.773183 0.000000 11 C 1.453443 2.474159 3.393026 2.774802 2.748921 12 H 2.093602 3.344590 4.145592 3.560554 3.781988 13 H 2.108777 2.983858 3.882605 3.478973 2.878089 14 H 2.084311 2.555361 3.600537 2.444035 2.761897 15 H 2.028835 2.540019 2.146808 3.317596 3.287767 16 O 3.979537 5.070469 4.969004 5.488490 5.943733 17 H 4.935385 6.002596 5.836364 6.415553 6.877546 18 C 7.139085 8.358878 8.247462 9.085344 8.896598 19 H 8.087529 9.296946 9.149171 9.980970 9.886520 20 H 7.223326 8.347241 8.152609 9.163602 8.807911 21 H 7.193555 8.496201 8.516679 9.219744 8.962686 22 H 6.226399 7.492405 7.462218 8.009037 8.215117 23 H 6.275387 7.336332 7.054977 7.959304 8.058271 11 12 13 14 15 11 C 0.000000 12 H 1.085053 0.000000 13 H 1.097531 1.775543 0.000000 14 H 1.090629 1.771946 1.777476 0.000000 15 H 3.373437 3.655199 3.859410 4.091644 0.000000 16 O 4.604391 4.075895 5.236635 5.390058 3.056246 17 H 5.541771 4.959890 6.143093 6.330918 3.874945 18 C 7.484170 6.907612 7.566028 8.512094 6.127913 19 H 8.445244 7.818240 8.582925 9.447758 7.009444 20 H 7.685075 7.245034 7.681619 8.744894 6.062496 21 H 7.333547 6.701687 7.316214 8.363906 6.464589 22 H 6.511274 5.770917 6.867457 7.414279 5.401947 23 H 6.921337 6.411857 7.270449 7.859010 4.923897 16 17 18 19 20 16 O 0.000000 17 H 0.961506 0.000000 18 C 4.224863 3.757067 0.000000 19 H 4.858391 4.218115 1.091833 0.000000 20 H 4.649951 4.273439 1.090808 1.770976 0.000000 21 H 4.624151 4.289166 1.090748 1.771426 1.774113 22 H 2.711829 2.113357 2.155874 2.487352 3.065088 23 H 2.772537 2.097404 2.145274 2.473073 2.483310 21 22 23 21 H 0.000000 22 H 2.494990 0.000000 23 H 3.057711 1.790424 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.264285 0.218715 -0.134367 2 8 0 1.993648 -0.328595 0.274030 3 6 0 0.801742 0.202334 -0.093922 4 6 0 -0.358364 -0.433366 0.154329 5 6 0 -1.509288 0.260916 0.424941 6 7 0 -2.759098 -0.079614 0.080224 7 6 0 -3.919048 0.562449 0.672798 8 1 0 -3.597742 1.373431 1.323767 9 1 0 -4.573591 0.973005 -0.100750 10 1 0 -4.497625 -0.154104 1.266010 11 6 0 -3.013425 -1.215718 -0.789881 12 1 0 -2.237097 -1.293145 -1.543977 13 1 0 -3.042039 -2.148709 -0.212575 14 1 0 -3.976849 -1.081130 -1.283007 15 1 0 -1.478125 1.133585 1.081937 16 8 0 0.847965 1.290111 -0.894284 17 1 0 1.743449 1.618398 -1.016066 18 6 0 4.346780 -0.660819 0.447968 19 1 0 5.325711 -0.274930 0.156624 20 1 0 4.290757 -0.673771 1.537259 21 1 0 4.253522 -1.682859 0.078550 22 1 0 3.320766 0.227765 -1.226997 23 1 0 3.373545 1.240556 0.248499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0573629 0.4637967 0.4499211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.9695042669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 7.45D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.006012 0.000210 -0.001567 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9871788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1331 1092. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1443 729. Error on total polarization charges = 0.01558 SCF Done: E(RB3LYP) = -479.834467142 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003314715 -0.001377717 -0.000832825 2 8 -0.003437732 0.002004376 0.006664631 3 6 0.000867451 0.020469181 -0.002228454 4 6 0.002478011 -0.019018640 0.002447620 5 6 -0.009606771 0.007884846 0.003869924 6 7 0.008667599 0.000983633 -0.004460324 7 6 0.000169207 0.000950086 0.000877051 8 1 -0.000082161 -0.000132090 0.000229762 9 1 0.000045114 0.000219674 -0.000142772 10 1 0.000292688 -0.000577285 0.000435809 11 6 0.001941557 -0.000006593 0.003476488 12 1 -0.002196401 0.000400848 -0.000702052 13 1 -0.000185855 0.000375649 -0.001268928 14 1 -0.000107492 0.000041540 0.000102367 15 1 0.000662311 -0.000187613 -0.002156284 16 8 0.002538464 -0.010999724 -0.004040748 17 1 -0.005146712 -0.002238318 -0.001080297 18 6 -0.000991771 0.001079811 -0.000049608 19 1 -0.000028754 0.000029033 0.000029889 20 1 0.000114531 0.000028246 0.000024175 21 1 -0.000083757 0.000143735 0.000139151 22 1 -0.000487715 -0.000461290 -0.000466210 23 1 0.001263471 0.000388611 -0.000868365 ------------------------------------------------------------------- Cartesian Forces: Max 0.020469181 RMS 0.004423823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023322459 RMS 0.003417463 Search for a local minimum. Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.15D-03 DEPred=-2.78D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 5.94D-01 DXMaxT set to 1.25D-01 ITU= 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00422 0.00583 0.00922 0.01020 Eigenvalues --- 0.01115 0.01438 0.01965 0.02289 0.02474 Eigenvalues --- 0.02613 0.05494 0.05710 0.05867 0.05943 Eigenvalues --- 0.07369 0.07406 0.07496 0.07573 0.07847 Eigenvalues --- 0.11040 0.13551 0.14241 0.15920 0.15991 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16044 0.16316 0.20700 0.22045 Eigenvalues --- 0.22580 0.23447 0.24824 0.25907 0.28657 Eigenvalues --- 0.30659 0.31700 0.34179 0.34274 0.34550 Eigenvalues --- 0.34564 0.34608 0.34608 0.34619 0.34644 Eigenvalues --- 0.34666 0.35009 0.35017 0.35514 0.37435 Eigenvalues --- 0.37599 0.37914 0.38520 0.41851 0.50356 Eigenvalues --- 0.54810 0.58338 0.68858 RFO step: Lambda=-3.21054472D-03 EMin= 2.43700574D-03 Quartic linear search produced a step of -0.29279. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.05920219 RMS(Int)= 0.00103769 Iteration 2 RMS(Cart)= 0.00246074 RMS(Int)= 0.00006564 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00006563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72596 -0.00196 -0.00101 0.00110 0.00008 2.72604 R2 2.85623 0.00144 0.00176 -0.00003 0.00173 2.85796 R3 2.06760 0.00042 -0.00018 0.00060 0.00042 2.06801 R4 2.07240 -0.00069 -0.00016 -0.00174 -0.00190 2.07051 R5 2.56190 0.00240 0.00048 0.00211 0.00258 2.56448 R6 2.54348 -0.00151 0.00775 -0.01716 -0.00941 2.53407 R7 2.55356 0.01306 0.00911 0.03727 0.04638 2.59994 R8 2.59098 -0.00555 0.00506 -0.02231 -0.01725 2.57373 R9 2.53309 0.00893 0.00096 0.00792 0.00888 2.54197 R10 2.06505 -0.00088 0.00025 -0.00242 -0.00217 2.06288 R11 2.74425 0.00060 0.00090 -0.00110 -0.00020 2.74405 R12 2.74661 -0.00017 0.00194 -0.00466 -0.00272 2.74389 R13 2.05684 0.00025 -0.00006 0.00055 0.00049 2.05734 R14 2.06608 0.00007 -0.00009 0.00016 0.00006 2.06615 R15 2.07018 0.00011 -0.00035 0.00087 0.00052 2.07070 R16 2.05045 0.00211 0.00028 0.00454 0.00482 2.05527 R17 2.07403 -0.00054 -0.00069 0.00029 -0.00040 2.07363 R18 2.06099 -0.00014 -0.00047 0.00022 -0.00025 2.06075 R19 1.81698 0.00570 0.00300 0.01580 0.01880 1.83578 R20 2.06326 0.00001 -0.00018 0.00041 0.00023 2.06350 R21 2.06133 0.00002 0.00004 0.00017 0.00021 2.06154 R22 2.06122 0.00011 0.00006 0.00033 0.00038 2.06160 A1 1.87653 0.00019 0.00051 0.00134 0.00185 1.87838 A2 1.90852 0.00042 0.00090 0.00166 0.00256 1.91108 A3 1.92031 -0.00100 -0.00058 -0.00386 -0.00445 1.91586 A4 1.93114 -0.00046 -0.00004 -0.00163 -0.00167 1.92947 A5 1.91383 0.00143 0.00020 0.00823 0.00843 1.92226 A6 1.91324 -0.00058 -0.00097 -0.00564 -0.00661 1.90663 A7 2.15196 -0.00851 -0.00262 -0.02768 -0.03030 2.12166 A8 2.12088 -0.00284 -0.01119 0.00685 -0.00468 2.11620 A9 2.03302 -0.00140 0.00287 0.00339 0.00591 2.03893 A10 2.11640 0.00503 0.00992 -0.00404 0.00553 2.12193 A11 2.11853 0.02332 -0.02642 0.10432 0.07790 2.19643 A12 2.21838 -0.00150 -0.00570 0.00524 -0.00044 2.21794 A13 2.09336 0.00173 0.01008 -0.01615 -0.00605 2.08731 A14 1.96500 -0.00020 -0.00357 0.01059 0.00706 1.97206 A15 2.12643 0.00046 -0.00031 -0.00080 -0.00106 2.12537 A16 2.11259 -0.00163 0.00349 -0.01323 -0.00970 2.10289 A17 2.03769 0.00111 -0.00178 0.00928 0.00753 2.04522 A18 1.91525 -0.00018 0.00005 -0.00133 -0.00129 1.91396 A19 1.93426 -0.00033 -0.00129 0.00024 -0.00104 1.93321 A20 1.93224 0.00103 0.00022 0.00389 0.00410 1.93634 A21 1.89662 0.00018 0.00068 -0.00041 0.00028 1.89690 A22 1.89590 -0.00051 0.00038 -0.00284 -0.00246 1.89344 A23 1.88868 -0.00020 0.00000 0.00034 0.00034 1.88902 A24 1.92478 -0.00113 -0.00179 -0.00109 -0.00287 1.92191 A25 1.93280 0.00178 -0.00062 0.00941 0.00879 1.94158 A26 1.90582 0.00006 -0.00061 0.00266 0.00204 1.90786 A27 1.90028 -0.00079 -0.00169 -0.00177 -0.00345 1.89684 A28 1.90350 0.00052 0.00427 -0.00775 -0.00348 1.90001 A29 1.89621 -0.00044 0.00055 -0.00175 -0.00123 1.89499 A30 1.96246 0.00060 0.00196 0.00257 0.00453 1.96699 A31 1.91098 0.00007 -0.00005 0.00238 0.00233 1.91331 A32 1.93357 -0.00016 0.00002 -0.00093 -0.00091 1.93266 A33 1.93214 0.00024 -0.00033 0.00154 0.00120 1.93334 A34 1.89306 0.00004 0.00043 -0.00103 -0.00060 1.89246 A35 1.89384 -0.00010 0.00024 -0.00093 -0.00070 1.89314 A36 1.89937 -0.00010 -0.00028 -0.00110 -0.00138 1.89799 D1 -3.12042 0.00049 -0.00102 0.00487 0.00384 -3.11657 D2 -1.02288 0.00029 -0.00025 0.00464 0.00439 -1.01849 D3 1.07938 -0.00079 -0.00124 -0.00367 -0.00490 1.07448 D4 3.14045 0.00024 0.00035 0.00134 0.00168 -3.14105 D5 -1.05560 0.00024 0.00086 0.00100 0.00186 -1.05374 D6 1.05323 0.00017 0.00029 0.00002 0.00031 1.05354 D7 1.05731 -0.00011 -0.00104 -0.00055 -0.00159 1.05572 D8 -3.13874 -0.00012 -0.00052 -0.00089 -0.00142 -3.14016 D9 -1.02991 -0.00019 -0.00109 -0.00187 -0.00296 -1.03287 D10 -1.05521 -0.00003 0.00006 0.00215 0.00222 -1.05299 D11 1.03193 -0.00004 0.00058 0.00181 0.00239 1.03432 D12 3.14076 -0.00011 0.00001 0.00083 0.00085 -3.14158 D13 2.98356 0.00191 0.01312 -0.01409 -0.00090 2.98266 D14 0.01177 -0.00375 0.00043 -0.05413 -0.05378 -0.04201 D15 2.56604 0.00092 0.06409 -0.08136 -0.01726 2.54878 D16 -0.75343 0.00618 0.07675 -0.03863 0.03811 -0.71532 D17 -0.12383 0.00217 -0.02338 0.03257 0.00916 -0.11466 D18 -3.09609 -0.00266 -0.03437 -0.00849 -0.04283 -3.13892 D19 2.54184 0.00295 0.08002 -0.10925 -0.02915 2.51269 D20 -0.73098 0.00324 0.08924 -0.11187 -0.02272 -0.75370 D21 2.89281 0.00009 0.02952 -0.04659 -0.01700 2.87582 D22 -0.12281 0.00062 0.01172 -0.00125 0.01049 -0.11232 D23 -0.12566 -0.00032 0.02017 -0.04243 -0.02226 -0.14793 D24 -3.14129 0.00021 0.00238 0.00291 0.00522 -3.13607 D25 0.08964 0.00049 -0.01215 0.03167 0.01954 0.10917 D26 2.18437 0.00038 -0.01208 0.03046 0.01839 2.20276 D27 -2.00292 0.00059 -0.01278 0.03361 0.02084 -1.98209 D28 3.11039 -0.00021 0.00511 -0.01333 -0.00824 3.10215 D29 -1.07807 -0.00031 0.00517 -0.01455 -0.00939 -1.08745 D30 1.01783 -0.00011 0.00447 -0.01140 -0.00694 1.01089 D31 -0.63082 0.00006 0.01741 -0.01838 -0.00097 -0.63179 D32 1.47376 -0.00051 0.01374 -0.01516 -0.00145 1.47230 D33 -2.72215 0.00007 0.01364 -0.00984 0.00380 -2.71835 D34 2.63059 0.00060 0.00045 0.02534 0.02581 2.65640 D35 -1.54802 0.00002 -0.00323 0.02856 0.02533 -1.52269 D36 0.53926 0.00061 -0.00332 0.03388 0.03058 0.56984 Item Value Threshold Converged? Maximum Force 0.023322 0.000450 NO RMS Force 0.003417 0.000300 NO Maximum Displacement 0.187570 0.001800 NO RMS Displacement 0.059840 0.001200 NO Predicted change in Energy=-1.941985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001508 0.057596 -0.226910 2 8 0 1.265825 0.493694 0.306632 3 6 0 2.440576 -0.001529 -0.158486 4 6 0 3.614621 0.532275 0.208779 5 6 0 4.779927 -0.149774 0.387102 6 7 0 6.022157 0.277479 0.097694 7 6 0 7.201330 -0.389269 0.620727 8 1 0 6.906405 -1.294744 1.148355 9 1 0 7.883529 -0.662145 -0.188950 10 1 0 7.740820 0.259907 1.319459 11 6 0 6.225101 1.536762 -0.596090 12 1 0 5.437659 1.690429 -1.330393 13 1 0 6.222311 2.381520 0.104256 14 1 0 7.186768 1.514599 -1.109797 15 1 0 4.769770 -1.105986 0.913613 16 8 0 2.363602 -0.975897 -1.126776 17 1 0 1.452195 -1.268344 -1.292723 18 6 0 -1.088713 0.830177 0.486079 19 1 0 -2.065590 0.523976 0.106187 20 1 0 -1.059819 0.636445 1.559270 21 1 0 -0.973909 1.902301 0.320116 22 1 0 -0.032290 0.255211 -1.302825 23 1 0 -0.126629 -1.016988 -0.053429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442560 0.000000 3 C 2.443758 1.357063 0.000000 4 C 3.673082 2.351150 1.340974 0.000000 5 C 4.825157 3.573436 2.406701 1.361958 0.000000 6 N 6.036411 4.765826 3.601554 2.423529 1.345153 7 C 7.266296 6.009035 4.839658 3.726048 2.444408 8 H 7.172129 5.976884 4.829478 3.880289 2.532265 9 H 7.917909 6.736140 5.482981 4.450664 3.197922 10 H 7.897837 6.557899 5.508653 4.281742 3.131136 11 C 6.410529 5.147554 4.108584 2.910570 2.428908 12 H 5.785184 4.638558 3.635738 2.652139 2.601682 13 H 6.651783 5.307692 4.477664 3.198544 2.927101 14 H 7.387399 6.173013 5.072472 3.932409 3.286902 15 H 5.041806 3.899363 2.791839 2.124867 1.091631 16 O 2.733425 2.327975 1.375828 2.371358 2.968659 17 H 2.237706 2.386932 1.966776 3.189486 3.891891 18 C 1.512366 2.385220 3.682809 4.720910 5.950718 19 H 2.142172 3.337577 4.544419 5.681143 6.884327 20 H 2.155349 2.645393 3.951008 4.866730 6.007891 21 H 2.155861 2.645896 3.938571 4.789987 6.109185 22 H 1.094346 2.081425 2.736877 3.957483 5.116376 23 H 1.095666 2.085841 2.762740 4.057821 5.002042 6 7 8 9 10 6 N 0.000000 7 C 1.452090 0.000000 8 H 2.087503 1.088695 0.000000 9 H 2.104700 1.093359 1.772946 0.000000 10 H 2.108749 1.095767 1.772700 1.773652 0.000000 11 C 1.452004 2.478560 3.394803 2.784122 2.756282 12 H 2.092247 3.352992 4.148815 3.580472 3.791130 13 H 2.113550 2.983705 3.882402 3.479872 2.878165 14 H 2.084423 2.572866 3.615282 2.464071 2.789715 15 H 2.036706 2.551852 2.157763 3.332887 3.295074 16 O 4.056514 5.177018 5.090672 5.607813 6.035376 17 H 5.020695 6.122632 5.975614 6.553461 6.978958 18 C 7.142884 8.380334 8.299145 9.120517 8.887092 19 H 8.091507 9.326016 9.213606 10.023920 9.884708 20 H 7.240128 8.377323 8.207257 9.204678 8.811955 21 H 7.185713 8.495658 8.544380 9.235245 8.924274 22 H 6.214360 7.512700 7.520381 8.046270 8.203514 23 H 6.285384 7.385628 7.140377 8.019159 8.087771 11 12 13 14 15 11 C 0.000000 12 H 1.087603 0.000000 13 H 1.097319 1.775248 0.000000 14 H 1.090500 1.771712 1.776415 0.000000 15 H 3.373619 3.647132 3.863630 4.099211 0.000000 16 O 4.637485 4.074381 5.260925 5.428241 3.157492 17 H 5.579834 4.963837 6.166609 6.376799 3.987553 18 C 7.427128 6.828846 7.483551 8.455699 6.184929 19 H 8.381795 7.728073 8.493514 9.384353 7.073250 20 H 7.650243 7.188759 7.628354 8.712134 6.118583 21 H 7.266279 6.623993 7.215389 8.294072 6.510905 22 H 6.426258 5.655170 6.754339 7.330629 5.461249 23 H 6.867357 6.318389 7.203038 7.810930 4.991774 16 17 18 19 20 16 O 0.000000 17 H 0.971455 0.000000 18 C 4.216834 3.744882 0.000000 19 H 4.836068 4.188576 1.091955 0.000000 20 H 4.640507 4.251153 1.090920 1.770784 0.000000 21 H 4.638588 4.305836 1.090951 1.771246 1.773493 22 H 2.699429 2.127209 2.155643 2.488345 3.064759 23 H 2.712012 2.022798 2.151440 2.481858 2.491081 21 22 23 21 H 0.000000 22 H 2.496696 0.000000 23 H 3.062625 1.785604 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254566 0.184155 -0.135516 2 8 0 1.980853 -0.342179 0.290638 3 6 0 0.811752 0.233188 -0.088543 4 6 0 -0.366452 -0.358133 0.157190 5 6 0 -1.534564 0.280258 0.445120 6 7 0 -2.772583 -0.083331 0.064926 7 6 0 -3.958986 0.475505 0.688397 8 1 0 -3.671684 1.265712 1.379980 9 1 0 -4.630940 0.896215 -0.064540 10 1 0 -4.506857 -0.292192 1.246236 11 6 0 -2.965458 -1.190118 -0.854931 12 1 0 -2.168486 -1.204785 -1.594865 13 1 0 -2.970941 -2.151076 -0.325179 14 1 0 -3.920447 -1.070675 -1.367687 15 1 0 -1.532037 1.120953 1.141455 16 8 0 0.900330 1.371512 -0.856186 17 1 0 1.813539 1.688453 -0.952739 18 6 0 4.333181 -0.709942 0.434073 19 1 0 5.314599 -0.339529 0.130792 20 1 0 4.290294 -0.720543 1.524098 21 1 0 4.221474 -1.731848 0.068831 22 1 0 3.299380 0.191450 -1.228919 23 1 0 3.376490 1.207055 0.237704 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9636931 0.4629242 0.4488394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7789916870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 6.81D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999774 -0.021169 0.002070 -0.000260 Ang= -2.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9752427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1508 35. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1372 918. Error on total polarization charges = 0.01533 SCF Done: E(RB3LYP) = -479.836951098 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716704 0.000646076 -0.000780876 2 8 -0.004061247 -0.001013247 0.001563245 3 6 0.004705088 0.008231657 -0.004187461 4 6 -0.003113585 -0.015345136 -0.002339601 5 6 -0.005896123 0.005553948 0.003648107 6 7 0.004846396 0.000377752 -0.003242315 7 6 0.000086593 0.000770114 0.000569400 8 1 -0.000036546 -0.000112811 0.000005161 9 1 0.000101054 0.000198560 -0.000025628 10 1 0.000081895 -0.000291341 0.000257140 11 6 0.001531741 0.000442608 0.000859408 12 1 -0.000910742 0.000064673 0.000312090 13 1 -0.000266415 0.000032858 -0.000450139 14 1 0.000210187 -0.000072835 0.000156825 15 1 0.001387908 -0.000509683 -0.001160781 16 8 -0.003875171 -0.001668824 0.002779395 17 1 0.004115736 0.002252680 0.001588304 18 6 -0.000773646 0.000296755 0.000403818 19 1 0.000140232 -0.000026953 -0.000010553 20 1 0.000006160 0.000057383 0.000075899 21 1 0.000099696 -0.000053629 -0.000036375 22 1 -0.000097520 0.000054191 -0.000137962 23 1 0.000001605 0.000115205 0.000152902 ------------------------------------------------------------------- Cartesian Forces: Max 0.015345136 RMS 0.002836973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017334944 RMS 0.002213061 Search for a local minimum. Step number 17 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.48D-03 DEPred=-1.94D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1103D-01 4.5702D-01 Trust test= 1.28D+00 RLast= 1.52D-01 DXMaxT set to 2.11D-01 ITU= 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00420 0.00583 0.00883 0.01001 Eigenvalues --- 0.01116 0.01439 0.01955 0.02205 0.02455 Eigenvalues --- 0.02614 0.05461 0.05709 0.05850 0.05921 Eigenvalues --- 0.06842 0.07368 0.07385 0.07511 0.07558 Eigenvalues --- 0.11162 0.13512 0.14213 0.14782 0.15981 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16014 0.16086 0.16121 0.16322 0.21648 Eigenvalues --- 0.22033 0.23950 0.24624 0.25021 0.27733 Eigenvalues --- 0.30796 0.34163 0.34269 0.34472 0.34560 Eigenvalues --- 0.34571 0.34608 0.34613 0.34618 0.34643 Eigenvalues --- 0.35002 0.35010 0.35464 0.35603 0.37441 Eigenvalues --- 0.37483 0.37942 0.39671 0.41479 0.51375 Eigenvalues --- 0.56535 0.59497 0.69508 RFO step: Lambda=-3.72232396D-03 EMin= 2.48182852D-03 Quartic linear search produced a step of 0.83495. Iteration 1 RMS(Cart)= 0.16674232 RMS(Int)= 0.00894325 Iteration 2 RMS(Cart)= 0.02091946 RMS(Int)= 0.00050259 Iteration 3 RMS(Cart)= 0.00016335 RMS(Int)= 0.00049624 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72604 -0.00116 0.00007 0.00141 0.00148 2.72753 R2 2.85796 0.00072 0.00144 -0.00138 0.00006 2.85802 R3 2.06801 0.00015 0.00035 0.00108 0.00143 2.06944 R4 2.07051 -0.00009 -0.00158 -0.00006 -0.00165 2.06886 R5 2.56448 0.00301 0.00216 0.00337 0.00553 2.57001 R6 2.53407 -0.00565 -0.00786 -0.02946 -0.03731 2.49676 R7 2.59994 -0.00350 0.03872 -0.03304 0.00569 2.60563 R8 2.57373 -0.00215 -0.01441 -0.01499 -0.02940 2.54433 R9 2.54197 0.00600 0.00741 0.00763 0.01505 2.55702 R10 2.06288 -0.00013 -0.00181 0.00164 -0.00017 2.06271 R11 2.74405 0.00022 -0.00017 -0.00090 -0.00107 2.74298 R12 2.74389 0.00007 -0.00227 -0.00211 -0.00438 2.73951 R13 2.05734 0.00010 0.00041 0.00040 0.00081 2.05814 R14 2.06615 0.00003 0.00005 -0.00074 -0.00069 2.06546 R15 2.07070 0.00003 0.00044 0.00084 0.00128 2.07198 R16 2.05527 0.00046 0.00402 0.00095 0.00498 2.06025 R17 2.07363 -0.00026 -0.00033 -0.00052 -0.00085 2.07278 R18 2.06075 0.00011 -0.00020 0.00088 0.00067 2.06142 R19 1.83578 -0.00481 0.01570 -0.02243 -0.00673 1.82905 R20 2.06350 -0.00011 0.00019 -0.00003 0.00016 2.06366 R21 2.06154 0.00006 0.00018 0.00007 0.00025 2.06179 R22 2.06160 -0.00004 0.00032 -0.00060 -0.00028 2.06131 A1 1.87838 0.00002 0.00155 0.00006 0.00160 1.87998 A2 1.91108 0.00011 0.00214 -0.00074 0.00140 1.91248 A3 1.91586 -0.00006 -0.00372 0.00095 -0.00278 1.91308 A4 1.92947 -0.00008 -0.00140 -0.00173 -0.00312 1.92635 A5 1.92226 -0.00008 0.00704 -0.00351 0.00353 1.92579 A6 1.90663 0.00009 -0.00552 0.00489 -0.00062 1.90601 A7 2.12166 -0.00013 -0.02530 0.00687 -0.01843 2.10323 A8 2.11620 0.00038 -0.00391 0.01718 0.01180 2.12799 A9 2.03893 -0.00131 0.00494 -0.01743 -0.01398 2.02495 A10 2.12193 0.00113 0.00462 0.00475 0.00790 2.12983 A11 2.19643 0.01733 0.06504 0.13588 0.20092 2.39735 A12 2.21794 -0.00048 -0.00037 -0.00035 -0.00080 2.21715 A13 2.08731 0.00185 -0.00505 0.01101 0.00588 2.09319 A14 1.97206 -0.00135 0.00590 -0.00880 -0.00298 1.96908 A15 2.12537 -0.00009 -0.00089 -0.00627 -0.00937 2.11600 A16 2.10289 0.00037 -0.00810 -0.00637 -0.01654 2.08636 A17 2.04522 -0.00035 0.00629 -0.00000 0.00394 2.04916 A18 1.91396 -0.00010 -0.00108 -0.00179 -0.00286 1.91110 A19 1.93321 -0.00009 -0.00087 -0.00098 -0.00186 1.93136 A20 1.93634 0.00044 0.00343 0.00322 0.00664 1.94299 A21 1.89690 0.00007 0.00023 0.00039 0.00062 1.89751 A22 1.89344 -0.00021 -0.00206 -0.00145 -0.00350 1.88994 A23 1.88902 -0.00012 0.00028 0.00058 0.00086 1.88988 A24 1.92191 -0.00070 -0.00240 -0.00178 -0.00417 1.91774 A25 1.94158 0.00050 0.00734 0.00376 0.01107 1.95266 A26 1.90786 -0.00003 0.00170 -0.00019 0.00148 1.90933 A27 1.89684 -0.00032 -0.00288 -0.00510 -0.00796 1.88888 A28 1.90001 0.00060 -0.00291 0.00084 -0.00207 1.89794 A29 1.89499 -0.00003 -0.00102 0.00247 0.00138 1.89637 A30 1.96699 -0.00216 0.00378 -0.01375 -0.00997 1.95702 A31 1.91331 -0.00010 0.00194 0.00018 0.00212 1.91543 A32 1.93266 0.00011 -0.00076 0.00104 0.00028 1.93294 A33 1.93334 -0.00017 0.00100 -0.00252 -0.00151 1.93183 A34 1.89246 0.00004 -0.00050 0.00003 -0.00047 1.89199 A35 1.89314 0.00011 -0.00058 0.00046 -0.00013 1.89302 A36 1.89799 0.00001 -0.00115 0.00085 -0.00030 1.89769 D1 -3.11657 0.00001 0.00321 0.00891 0.01211 -3.10446 D2 -1.01849 -0.00001 0.00367 0.00643 0.01010 -1.00839 D3 1.07448 0.00013 -0.00409 0.01257 0.00850 1.08298 D4 -3.14105 0.00005 0.00140 0.00088 0.00228 -3.13877 D5 -1.05374 0.00010 0.00155 0.00169 0.00323 -1.05051 D6 1.05354 0.00008 0.00026 0.00178 0.00203 1.05558 D7 1.05572 -0.00005 -0.00133 0.00274 0.00141 1.05713 D8 -3.14016 0.00000 -0.00118 0.00355 0.00236 -3.13779 D9 -1.03287 -0.00002 -0.00247 0.00364 0.00116 -1.03171 D10 -1.05299 -0.00005 0.00185 0.00005 0.00191 -1.05108 D11 1.03432 -0.00001 0.00200 0.00086 0.00286 1.03719 D12 -3.14158 -0.00002 0.00071 0.00095 0.00166 -3.13991 D13 2.98266 -0.00002 -0.00075 -0.04122 -0.04216 2.94050 D14 -0.04201 -0.00204 -0.04490 -0.08414 -0.12886 -0.17087 D15 2.54878 0.00122 -0.01441 -0.00990 -0.02466 2.52411 D16 -0.71532 0.00317 0.03182 0.03364 0.06581 -0.64951 D17 -0.11466 0.00104 0.00765 0.04153 0.04904 -0.06562 D18 -3.13892 -0.00093 -0.03576 -0.00243 -0.03804 3.10622 D19 2.51269 0.00161 -0.02433 -0.07920 -0.10357 2.40912 D20 -0.75370 0.00187 -0.01897 -0.05997 -0.07892 -0.83262 D21 2.87582 0.00009 -0.01419 -0.06048 -0.07413 2.80168 D22 -0.11232 0.00063 0.00876 0.03887 0.04707 -0.06526 D23 -0.14793 -0.00034 -0.01859 -0.07981 -0.09784 -0.24576 D24 -3.13607 0.00020 0.00436 0.01953 0.02336 -3.11271 D25 0.10917 0.00039 0.01631 0.09757 0.11412 0.22329 D26 2.20276 0.00036 0.01535 0.09629 0.11188 2.31464 D27 -1.98209 0.00044 0.01740 0.09849 0.11614 -1.86595 D28 3.10215 -0.00007 -0.00688 0.00084 -0.00629 3.09586 D29 -1.08745 -0.00009 -0.00784 -0.00044 -0.00852 -1.09598 D30 1.01089 -0.00002 -0.00580 0.00177 -0.00427 1.00662 D31 -0.63179 0.00010 -0.00081 -0.07987 -0.08062 -0.71241 D32 1.47230 -0.00044 -0.00121 -0.08500 -0.08620 1.38611 D33 -2.71835 -0.00018 0.00317 -0.07970 -0.07645 -2.79480 D34 2.65640 0.00060 0.02155 0.01555 0.03706 2.69346 D35 -1.52269 0.00005 0.02115 0.01041 0.03148 -1.49121 D36 0.56984 0.00031 0.02553 0.01572 0.04122 0.61106 Item Value Threshold Converged? Maximum Force 0.017335 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.536997 0.001800 NO RMS Displacement 0.175598 0.001200 NO Predicted change in Energy=-2.121103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014576 0.138028 -0.268398 2 8 0 1.295241 0.390592 0.347518 3 6 0 2.431633 -0.137476 -0.180995 4 6 0 3.631462 0.248108 0.215714 5 6 0 4.840266 -0.313951 0.404593 6 7 0 6.042899 0.207524 0.068945 7 6 0 7.268924 -0.274401 0.678479 8 1 0 7.069290 -1.202920 1.211570 9 1 0 8.029664 -0.463772 -0.083131 10 1 0 7.671505 0.452981 1.393344 11 6 0 6.101517 1.471273 -0.638934 12 1 0 5.320016 1.507441 -1.398254 13 1 0 5.963640 2.324706 0.036167 14 1 0 7.071280 1.567287 -1.129145 15 1 0 4.924722 -1.250984 0.958036 16 8 0 2.256861 -1.071204 -1.180397 17 1 0 1.322188 -1.270151 -1.334099 18 6 0 -1.031309 0.898308 0.516111 19 1 0 -2.017160 0.727628 0.078480 20 1 0 -1.053214 0.565258 1.554857 21 1 0 -0.825129 1.969256 0.495937 22 1 0 0.033933 0.479726 -1.308645 23 1 0 -0.198666 -0.935562 -0.245865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443345 0.000000 3 C 2.434277 1.359989 0.000000 4 C 3.650801 2.344270 1.321228 0.000000 5 C 4.893311 3.614809 2.485070 1.346401 0.000000 6 N 6.038154 4.759346 3.636308 2.416240 1.353115 7 C 7.327499 6.019688 4.914960 3.703822 2.444372 8 H 7.331946 6.051901 4.958051 3.862108 2.531802 9 H 8.039783 6.802047 5.608386 4.465452 3.229950 10 H 7.841502 6.461764 5.503040 4.213162 3.095437 11 C 6.242250 5.024067 4.033092 2.885780 2.422133 12 H 5.594601 4.527017 3.539806 2.653682 2.607276 13 H 6.345524 5.062774 4.310983 3.127867 2.891404 14 H 7.251258 6.076822 5.033044 3.921891 3.296791 15 H 5.248145 4.029967 2.958510 2.114436 1.091541 16 O 2.705888 2.322947 1.378838 2.362041 3.124037 17 H 2.197393 2.363605 1.960476 3.168561 4.039089 18 C 1.512400 2.387265 3.681137 4.717460 5.996449 19 H 2.143805 3.340355 4.539547 5.670599 6.943740 20 H 2.155681 2.646397 3.956157 4.882630 6.068709 21 H 2.154694 2.647674 3.937392 4.785611 6.108853 22 H 1.095101 2.083679 2.720570 3.914017 5.163908 23 H 1.094794 2.083877 2.749476 4.035345 5.118626 6 7 8 9 10 6 N 0.000000 7 C 1.451524 0.000000 8 H 2.085287 1.089121 0.000000 9 H 2.102617 1.092994 1.773388 0.000000 10 H 2.113443 1.096444 1.771360 1.774455 0.000000 11 C 1.449687 2.479072 3.392972 2.787663 2.762596 12 H 2.089263 3.359468 4.149361 3.599642 3.799264 13 H 2.118919 2.978539 3.879198 3.472506 2.874385 14 H 2.083733 2.588124 3.626706 2.477467 2.822215 15 H 2.041579 2.554828 2.160037 3.368144 3.261565 16 O 4.186894 5.404728 5.375716 5.907471 6.185924 17 H 5.141708 6.356544 6.286026 6.870618 7.121935 18 C 7.121907 8.384239 8.397531 9.182351 8.758243 19 H 8.076828 9.359242 9.358123 10.118508 9.781336 20 H 7.258838 8.410175 8.319818 9.286580 8.726937 21 H 7.103227 8.401251 8.537956 9.201212 8.677397 22 H 6.170861 7.540720 7.660224 8.143941 8.101480 23 H 6.353179 7.553571 7.417464 8.243450 8.158103 11 12 13 14 15 11 C 0.000000 12 H 1.090237 0.000000 13 H 1.096868 1.771930 0.000000 14 H 1.090856 1.772830 1.777217 0.000000 15 H 3.368358 3.649283 3.835981 4.111774 0.000000 16 O 4.640985 4.009961 5.172276 5.490254 3.423842 17 H 5.553435 4.868446 6.028573 6.414446 4.269953 18 C 7.248422 6.661468 7.155016 8.294959 6.347366 19 H 8.184167 7.524825 8.139140 9.206689 7.271743 20 H 7.538153 7.087075 7.391774 8.614832 6.276197 21 H 7.036643 6.447018 6.813598 8.071911 6.606381 22 H 6.184436 5.385806 6.354045 7.123150 5.661538 23 H 6.755713 6.144275 6.977313 7.739286 5.272378 16 17 18 19 20 16 O 0.000000 17 H 0.967894 0.000000 18 C 4.191560 3.696544 0.000000 19 H 4.804979 4.139776 1.092042 0.000000 20 H 4.595239 4.166213 1.091053 1.770662 0.000000 21 H 4.642537 4.295784 1.090801 1.771115 1.773287 22 H 2.713529 2.173090 2.153993 2.488484 3.064123 23 H 2.630848 1.899790 2.153365 2.485622 2.495057 21 22 23 21 H 0.000000 22 H 2.492629 0.000000 23 H 3.062791 1.785117 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.240337 0.096606 -0.163957 2 8 0 1.949660 -0.317550 0.331897 3 6 0 0.820086 0.333649 -0.054849 4 6 0 -0.384487 -0.148024 0.195428 5 6 0 -1.600835 0.338556 0.506120 6 7 0 -2.792796 -0.072478 0.014998 7 6 0 -4.034065 0.221404 0.707680 8 1 0 -3.851732 0.967946 1.479441 9 1 0 -4.781012 0.611617 0.011662 10 1 0 -4.445346 -0.675089 1.186570 11 6 0 -2.828261 -1.093071 -1.013944 12 1 0 -2.031712 -0.917899 -1.737437 13 1 0 -2.697502 -2.098974 -0.596596 14 1 0 -3.787455 -1.052180 -1.531863 15 1 0 -1.702993 1.087240 1.293837 16 8 0 1.007711 1.506387 -0.755333 17 1 0 1.943758 1.741398 -0.828846 18 6 0 4.276070 -0.848368 0.403173 19 1 0 5.269082 -0.562412 0.050028 20 1 0 4.275086 -0.813626 1.493672 21 1 0 4.078127 -1.872845 0.085194 22 1 0 3.243961 0.053966 -1.258222 23 1 0 3.445275 1.122987 0.157162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7842934 0.4635851 0.4499848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.3737416836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.34D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998855 -0.047580 0.005024 -0.000626 Ang= -5.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1674 1359. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1448 760. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -479.839964155 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180540 0.002987155 -0.000626143 2 8 -0.006095485 0.001094394 0.001834609 3 6 0.000972080 -0.002985409 -0.001582042 4 6 0.000228545 -0.005091934 -0.003022348 5 6 -0.003452422 0.002281703 0.003889962 6 7 0.002236989 0.000523877 -0.002852264 7 6 0.000111146 0.000177240 0.000346853 8 1 0.000288713 -0.000209668 -0.000265464 9 1 0.000089289 0.000159641 0.000121424 10 1 0.000019928 0.000029731 0.000229449 11 6 0.001085671 0.000452689 -0.002268863 12 1 0.000406778 0.000026050 0.000814507 13 1 -0.000179949 0.000061478 0.000829705 14 1 0.000025784 -0.000029661 0.000332099 15 1 0.000392048 0.000210716 0.000336850 16 8 0.000885741 0.000014163 -0.000468459 17 1 0.002532841 0.001329921 0.000507659 18 6 -0.000710744 -0.000273616 0.000963601 19 1 0.000263190 -0.000099340 -0.000095580 20 1 -0.000035792 0.000097393 0.000115282 21 1 0.000098001 0.000038546 -0.000050887 22 1 0.000245542 -0.000323565 0.000236708 23 1 -0.001588434 -0.000471502 0.000673342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095485 RMS 0.001580716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008416526 RMS 0.001686289 Search for a local minimum. Step number 18 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -3.01D-03 DEPred=-2.12D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 3.5490D-01 1.2366D+00 Trust test= 1.42D+00 RLast= 4.12D-01 DXMaxT set to 3.55D-01 ITU= 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00431 0.00455 0.00583 0.00980 Eigenvalues --- 0.01120 0.01533 0.02004 0.02152 0.02481 Eigenvalues --- 0.02693 0.05454 0.05716 0.05838 0.05911 Eigenvalues --- 0.07308 0.07345 0.07461 0.07525 0.07930 Eigenvalues --- 0.11097 0.11500 0.13880 0.14813 0.15965 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16004 Eigenvalues --- 0.16013 0.16028 0.16212 0.16361 0.21712 Eigenvalues --- 0.22054 0.23681 0.24156 0.24941 0.27676 Eigenvalues --- 0.30783 0.34167 0.34272 0.34474 0.34560 Eigenvalues --- 0.34572 0.34609 0.34613 0.34623 0.34643 Eigenvalues --- 0.35008 0.35014 0.35500 0.36473 0.37436 Eigenvalues --- 0.37529 0.37929 0.39786 0.42173 0.51317 Eigenvalues --- 0.56216 0.59835 0.75720 RFO step: Lambda=-6.77457496D-03 EMin= 2.59550713D-03 Quartic linear search produced a step of 1.32829. Iteration 1 RMS(Cart)= 0.25700517 RMS(Int)= 0.05154334 Iteration 2 RMS(Cart)= 0.20723760 RMS(Int)= 0.01940603 Iteration 3 RMS(Cart)= 0.05981690 RMS(Int)= 0.00338990 Iteration 4 RMS(Cart)= 0.00403845 RMS(Int)= 0.00272844 Iteration 5 RMS(Cart)= 0.00003062 RMS(Int)= 0.00272841 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00272841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72753 -0.00126 0.00197 -0.00348 -0.00151 2.72601 R2 2.85802 0.00063 0.00009 0.00182 0.00191 2.85993 R3 2.06944 -0.00032 0.00189 -0.00150 0.00040 2.06984 R4 2.06886 0.00078 -0.00219 0.00185 -0.00033 2.06853 R5 2.57001 0.00708 0.00734 0.02007 0.02741 2.59742 R6 2.49676 0.00028 -0.04956 -0.01864 -0.06821 2.42855 R7 2.60563 -0.00137 0.00756 0.05121 0.05877 2.66440 R8 2.54433 -0.00040 -0.03905 -0.03318 -0.07223 2.47210 R9 2.55702 0.00476 0.01999 0.02008 0.04007 2.59708 R10 2.06271 0.00002 -0.00023 -0.00378 -0.00401 2.05871 R11 2.74298 0.00056 -0.00142 -0.00020 -0.00162 2.74136 R12 2.73951 0.00064 -0.00582 -0.00521 -0.01103 2.72848 R13 2.05814 -0.00000 0.00107 0.00048 0.00155 2.05969 R14 2.06546 -0.00005 -0.00092 0.00008 -0.00083 2.06463 R15 2.07198 0.00018 0.00170 0.00224 0.00394 2.07591 R16 2.06025 -0.00086 0.00661 0.00049 0.00710 2.06735 R17 2.07278 0.00058 -0.00113 0.00486 0.00373 2.07651 R18 2.06142 -0.00013 0.00089 -0.00016 0.00073 2.06215 R19 1.82905 -0.00280 -0.00894 0.01490 0.00596 1.83501 R20 2.06366 -0.00018 0.00022 -0.00026 -0.00004 2.06362 R21 2.06179 0.00008 0.00033 0.00073 0.00107 2.06286 R22 2.06131 0.00006 -0.00038 0.00095 0.00058 2.06189 A1 1.87998 -0.00068 0.00212 -0.00398 -0.00186 1.87812 A2 1.91248 0.00001 0.00186 0.00106 0.00292 1.91539 A3 1.91308 0.00117 -0.00369 0.00915 0.00546 1.91853 A4 1.92635 0.00064 -0.00415 0.00833 0.00418 1.93053 A5 1.92579 -0.00139 0.00469 -0.00822 -0.00353 1.92226 A6 1.90601 0.00026 -0.00082 -0.00614 -0.00695 1.89906 A7 2.10323 0.00626 -0.02448 -0.00711 -0.03158 2.07165 A8 2.12799 -0.00285 0.01567 -0.00402 0.00908 2.13708 A9 2.02495 0.00515 -0.01857 0.02938 0.00828 2.03323 A10 2.12983 -0.00234 0.01049 -0.02620 -0.01824 2.11159 A11 2.39735 0.00842 0.26688 0.18992 0.45680 2.85416 A12 2.21715 0.00108 -0.00106 0.02161 0.02005 2.23720 A13 2.09319 -0.00016 0.00781 -0.03471 -0.02741 2.06578 A14 1.96908 -0.00089 -0.00396 0.01481 0.01036 1.97944 A15 2.11600 -0.00062 -0.01245 -0.01286 -0.03959 2.07641 A16 2.08636 0.00196 -0.02197 -0.01172 -0.04728 2.03908 A17 2.04916 -0.00141 0.00523 -0.00291 -0.01342 2.03574 A18 1.91110 0.00030 -0.00380 0.00207 -0.00173 1.90937 A19 1.93136 0.00004 -0.00247 0.00094 -0.00155 1.92981 A20 1.94299 0.00001 0.00882 0.00440 0.01322 1.95620 A21 1.89751 -0.00023 0.00082 -0.00395 -0.00314 1.89437 A22 1.88994 -0.00005 -0.00465 -0.00297 -0.00761 1.88233 A23 1.88988 -0.00009 0.00114 -0.00080 0.00030 1.89018 A24 1.91774 0.00014 -0.00554 0.00365 -0.00188 1.91586 A25 1.95266 -0.00100 0.01471 -0.00113 0.01350 1.96616 A26 1.90933 0.00001 0.00196 0.00521 0.00707 1.91640 A27 1.88888 0.00024 -0.01057 0.00125 -0.00929 1.87959 A28 1.89794 0.00033 -0.00275 -0.00756 -0.01031 1.88764 A29 1.89637 0.00032 0.00183 -0.00177 -0.00011 1.89626 A30 1.95702 -0.00106 -0.01324 -0.00598 -0.01922 1.93781 A31 1.91543 -0.00035 0.00282 -0.00097 0.00185 1.91727 A32 1.93294 0.00026 0.00037 0.00254 0.00291 1.93586 A33 1.93183 -0.00014 -0.00201 0.00121 -0.00080 1.93103 A34 1.89199 0.00009 -0.00062 -0.00043 -0.00106 1.89093 A35 1.89302 0.00018 -0.00017 -0.00072 -0.00089 1.89213 A36 1.89769 -0.00003 -0.00040 -0.00173 -0.00213 1.89556 D1 -3.10446 -0.00015 0.01609 0.05005 0.06614 -3.03832 D2 -1.00839 0.00022 0.01342 0.05834 0.07176 -0.93663 D3 1.08298 0.00127 0.01128 0.05709 0.06838 1.15136 D4 -3.13877 -0.00011 0.00303 0.00238 0.00541 -3.13337 D5 -1.05051 -0.00006 0.00429 0.00282 0.00711 -1.04340 D6 1.05558 -0.00002 0.00270 0.00313 0.00583 1.06141 D7 1.05713 -0.00008 0.00188 -0.00130 0.00058 1.05771 D8 -3.13779 -0.00003 0.00314 -0.00086 0.00228 -3.13551 D9 -1.03171 0.00001 0.00155 -0.00054 0.00100 -1.03071 D10 -1.05108 0.00009 0.00254 0.00631 0.00885 -1.04222 D11 1.03719 0.00013 0.00380 0.00675 0.01056 1.04774 D12 -3.13991 0.00017 0.00221 0.00706 0.00928 -3.13064 D13 2.94050 -0.00215 -0.05600 -0.14632 -0.20209 2.73841 D14 -0.17087 -0.00027 -0.17117 -0.11498 -0.28636 -0.45724 D15 2.52411 0.00011 -0.03276 -0.14853 -0.18155 2.34256 D16 -0.64951 -0.00176 0.08742 -0.18076 -0.09309 -0.74259 D17 -0.06562 -0.00050 0.06514 0.05408 0.11859 0.05297 D18 3.10622 0.00138 -0.05053 0.08504 0.03513 3.14135 D19 2.40912 -0.00098 -0.13757 -0.25318 -0.39043 2.01869 D20 -0.83262 -0.00058 -0.10482 -0.22992 -0.33506 -1.16768 D21 2.80168 0.00021 -0.09847 -0.07134 -0.16649 2.63519 D22 -0.06526 0.00073 0.06252 0.04581 0.10535 0.04010 D23 -0.24576 -0.00019 -0.12996 -0.09072 -0.21770 -0.46347 D24 -3.11271 0.00033 0.03103 0.02643 0.05414 -3.05856 D25 0.22329 0.00030 0.15158 0.12372 0.27553 0.49882 D26 2.31464 0.00024 0.14861 0.12074 0.26958 2.58422 D27 -1.86595 0.00016 0.15426 0.12330 0.27781 -1.58814 D28 3.09586 0.00030 -0.00835 0.00767 -0.00092 3.09494 D29 -1.09598 0.00024 -0.01132 0.00469 -0.00687 -1.10285 D30 1.00662 0.00016 -0.00567 0.00725 0.00136 1.00798 D31 -0.71241 0.00004 -0.10709 -0.06576 -0.17226 -0.88468 D32 1.38611 -0.00022 -0.11449 -0.06246 -0.17645 1.20966 D33 -2.79480 -0.00046 -0.10155 -0.06191 -0.16282 -2.95762 D34 2.69346 0.00045 0.04922 0.04845 0.09710 2.79055 D35 -1.49121 0.00019 0.04182 0.05175 0.09291 -1.39830 D36 0.61106 -0.00005 0.05475 0.05230 0.10655 0.71761 Item Value Threshold Converged? Maximum Force 0.008417 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 1.341235 0.001800 NO RMS Displacement 0.497614 0.001200 NO Predicted change in Energy=-2.696793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152396 0.355438 -0.293567 2 8 0 1.357527 0.003534 0.416895 3 6 0 2.454586 -0.402253 -0.304931 4 6 0 3.651797 -0.318506 0.154677 5 6 0 4.889445 -0.581937 0.486580 6 7 0 6.037468 0.023534 0.034698 7 6 0 7.195445 0.073810 0.907047 8 1 0 7.176717 -0.780873 1.583169 9 1 0 8.117988 0.034611 0.323049 10 1 0 7.212690 0.986396 1.518315 11 6 0 5.875086 1.120844 -0.889557 12 1 0 5.214476 0.820459 -1.708210 13 1 0 5.437527 2.011099 -0.416864 14 1 0 6.842602 1.391792 -1.315363 15 1 0 5.071348 -1.346032 1.241503 16 8 0 2.199296 -0.984322 -1.563480 17 1 0 1.249822 -0.972560 -1.766675 18 6 0 -0.833104 0.899443 0.717996 19 1 0 -1.765565 1.170648 0.218523 20 1 0 -1.057521 0.154052 1.483279 21 1 0 -0.431962 1.789248 1.205687 22 1 0 0.378687 1.109225 -1.055343 23 1 0 -0.262611 -0.529957 -0.785538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442544 0.000000 3 C 2.423696 1.374494 0.000000 4 C 3.591786 2.331554 1.285133 0.000000 5 C 4.891518 3.580794 2.566577 1.308178 0.000000 6 N 5.903558 4.695565 3.624043 2.413051 1.374317 7 C 7.150199 5.858881 4.916429 3.643819 2.434016 8 H 7.358970 5.986524 5.099686 3.831375 2.544346 9 H 7.995862 6.761184 5.714834 4.483292 3.290951 10 H 7.316337 6.038384 5.281300 4.030166 2.986907 11 C 5.804329 4.833585 3.789648 2.846958 2.400980 12 H 5.276563 4.478783 3.328846 2.685062 2.624779 13 H 5.539768 4.622972 3.838585 2.990410 2.800079 14 H 6.846675 5.917265 4.847087 3.907349 3.310200 15 H 5.426558 4.036555 3.182707 2.062068 1.089421 16 O 2.756345 2.367767 1.409938 2.346302 3.406107 17 H 2.266709 2.394230 1.978233 3.144657 4.298442 18 C 1.513411 2.385829 3.680991 4.681352 5.915709 19 H 2.146014 3.339941 4.534059 5.618671 6.887131 20 H 2.159083 2.644293 3.980209 4.915910 6.074661 21 H 2.155238 2.648252 3.926423 4.714269 5.870010 22 H 1.095311 2.085226 2.675265 3.770386 5.058112 23 H 1.094619 2.086936 2.762327 4.031290 5.307040 6 7 8 9 10 6 N 0.000000 7 C 1.450666 0.000000 8 H 2.083919 1.089942 0.000000 9 H 2.100436 1.092554 1.771696 0.000000 10 H 2.123527 1.098526 1.768824 1.775984 0.000000 11 C 1.443851 2.463213 3.380110 2.771448 2.757736 12 H 2.085698 3.364713 4.153051 3.629594 3.798797 13 H 2.124677 2.931912 3.849679 3.411576 2.818890 14 H 2.083995 2.607812 3.637801 2.480513 2.886355 15 H 2.065303 2.576742 2.206517 3.468680 3.178394 16 O 4.278027 5.673152 5.892157 6.295087 6.206070 17 H 5.211402 6.602585 6.810748 7.249348 7.084100 18 C 6.959804 8.073104 8.229776 9.001442 8.085967 19 H 7.889042 9.054106 9.253924 9.949177 9.073724 20 H 7.242534 8.273448 8.287747 9.249344 8.312064 21 H 6.807532 7.823635 8.039901 8.772653 7.693049 22 H 5.864190 7.168770 7.533089 7.934200 7.303588 23 H 6.377314 7.671505 7.811359 8.472434 7.967885 11 12 13 14 15 11 C 0.000000 12 H 1.093997 0.000000 13 H 1.098841 1.770578 0.000000 14 H 1.091243 1.769616 1.779066 0.000000 15 H 3.357512 3.662646 3.762259 4.143740 0.000000 16 O 4.289210 3.517029 4.557786 5.221855 4.030812 17 H 5.152159 4.351646 5.316115 6.088763 4.877774 18 C 6.901671 6.516590 6.468732 7.955716 6.338673 19 H 7.720743 7.249545 7.279739 8.746556 7.356871 20 H 7.390946 7.068780 7.017465 8.472092 6.314408 21 H 6.679496 6.427411 6.093668 7.709276 6.333852 22 H 5.498911 4.888198 5.178117 6.475311 5.772769 23 H 6.356673 5.716068 6.251756 7.379558 5.764199 16 17 18 19 20 16 O 0.000000 17 H 0.971045 0.000000 18 C 4.236645 3.743871 0.000000 19 H 4.851758 4.198441 1.092021 0.000000 20 H 4.602771 4.141894 1.091617 1.770424 0.000000 21 H 4.720647 4.392143 1.091105 1.770779 1.772639 22 H 2.820596 2.366157 2.158050 2.494860 3.069145 23 H 2.621570 1.856335 2.151573 2.481747 2.499456 21 22 23 21 H 0.000000 22 H 2.496366 0.000000 23 H 3.061433 1.780724 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.116310 0.054644 -0.287416 2 8 0 1.887221 -0.441470 0.281921 3 6 0 0.804130 0.401966 0.350939 4 6 0 -0.403693 -0.031271 0.421902 5 6 0 -1.653700 -0.211846 0.762789 6 7 0 -2.779822 -0.007034 0.002098 7 6 0 -3.960112 -0.808709 0.264139 8 1 0 -3.972566 -1.102384 1.313698 9 1 0 -4.866985 -0.237338 0.052502 10 1 0 -3.980170 -1.724619 -0.342051 11 6 0 -2.575974 0.418257 -1.362555 12 1 0 -1.898031 1.276571 -1.385322 13 1 0 -2.138029 -0.369955 -1.990549 14 1 0 -3.527416 0.724795 -1.800279 15 1 0 -1.867459 -0.609339 1.754325 16 8 0 1.084622 1.782529 0.408355 17 1 0 2.039321 1.947163 0.342216 18 6 0 4.082127 -1.107238 -0.374826 19 1 0 5.031749 -0.769287 -0.794966 20 1 0 4.274494 -1.529298 0.613348 21 1 0 3.681361 -1.893029 -1.017032 22 1 0 2.922101 0.470262 -1.282027 23 1 0 3.531117 0.842412 0.349409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2053176 0.4896954 0.4708651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.0315960746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.907702 -0.419572 0.005605 0.001959 Ang= -49.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10412307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1657 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1813 985. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -479.840258830 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858142 0.005147403 0.001029891 2 8 -0.001155320 0.000390744 -0.007025883 3 6 -0.025261171 -0.007939611 -0.017275498 4 6 0.006118449 0.004529865 0.000522383 5 6 0.014629963 -0.004528981 0.009933450 6 7 -0.002735423 0.001372297 0.000894122 7 6 0.001777815 0.000223068 0.002705336 8 1 0.000472915 -0.000538784 -0.000377409 9 1 -0.000810326 0.000352530 -0.000390862 10 1 -0.000007392 0.000092222 0.000023629 11 6 0.000725863 0.003911663 -0.007020441 12 1 0.000644747 0.000190508 0.002010668 13 1 0.000550262 0.000059572 0.000844477 14 1 0.000162885 -0.000240865 0.001052740 15 1 0.003365988 -0.003856291 -0.002702038 16 8 -0.003146515 0.004015112 0.011872301 17 1 0.005737629 -0.001617119 0.002738508 18 6 -0.000912672 -0.000282086 0.000488037 19 1 0.000145045 -0.000137714 -0.000121562 20 1 0.000146421 -0.000027867 -0.000192459 21 1 0.000093006 -0.000014428 -0.000092751 22 1 0.000296631 -0.000548441 0.000319202 23 1 -0.001696943 -0.000552795 0.000764159 ------------------------------------------------------------------- Cartesian Forces: Max 0.025261171 RMS 0.005126468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025969165 RMS 0.004521375 Search for a local minimum. Step number 19 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.95D-04 DEPred=-2.70D-03 R= 1.09D-01 Trust test= 1.09D-01 RLast= 1.06D+00 DXMaxT set to 3.55D-01 ITU= 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00370 0.00582 0.00629 0.01038 Eigenvalues --- 0.01194 0.01824 0.01997 0.02363 0.02498 Eigenvalues --- 0.04784 0.05457 0.05705 0.05822 0.05919 Eigenvalues --- 0.07193 0.07257 0.07405 0.07534 0.07863 Eigenvalues --- 0.10249 0.11230 0.13885 0.14928 0.15969 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16020 0.16029 0.16207 0.16394 0.21841 Eigenvalues --- 0.21999 0.22072 0.22435 0.24636 0.27618 Eigenvalues --- 0.30783 0.34184 0.34272 0.34512 0.34561 Eigenvalues --- 0.34572 0.34609 0.34613 0.34625 0.34643 Eigenvalues --- 0.35009 0.35014 0.35510 0.36582 0.37451 Eigenvalues --- 0.37536 0.37916 0.40870 0.43873 0.52923 Eigenvalues --- 0.56542 0.62865 0.73541 RFO step: Lambda=-4.91071435D-03 EMin= 2.58027336D-03 Quartic linear search produced a step of -0.41201. Iteration 1 RMS(Cart)= 0.19719906 RMS(Int)= 0.00871732 Iteration 2 RMS(Cart)= 0.02138949 RMS(Int)= 0.00093657 Iteration 3 RMS(Cart)= 0.00019851 RMS(Int)= 0.00093329 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00093329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72601 0.00068 0.00062 -0.00304 -0.00242 2.72360 R2 2.85993 0.00024 -0.00079 0.00324 0.00246 2.86239 R3 2.06984 -0.00054 -0.00016 -0.00100 -0.00116 2.06868 R4 2.06853 0.00075 0.00014 0.00260 0.00273 2.07126 R5 2.59742 0.00042 -0.01129 0.01308 0.00178 2.59920 R6 2.42855 0.02597 0.02810 0.00715 0.03525 2.46380 R7 2.66440 -0.01450 -0.02421 -0.01079 -0.03500 2.62939 R8 2.47210 0.02013 0.02976 -0.00468 0.02508 2.49718 R9 2.59708 0.00313 -0.01651 0.02178 0.00528 2.60236 R10 2.05871 0.00139 0.00165 0.00237 0.00402 2.06272 R11 2.74136 0.00232 0.00067 0.00430 0.00496 2.74632 R12 2.72848 0.00474 0.00454 0.00564 0.01019 2.73867 R13 2.05969 0.00018 -0.00064 0.00082 0.00018 2.05988 R14 2.06463 -0.00049 0.00034 -0.00162 -0.00127 2.06335 R15 2.07591 0.00009 -0.00162 0.00167 0.00005 2.07596 R16 2.06735 -0.00195 -0.00293 -0.00221 -0.00513 2.06222 R17 2.07651 0.00019 -0.00154 0.00176 0.00022 2.07673 R18 2.06215 -0.00033 -0.00030 -0.00099 -0.00129 2.06086 R19 1.83501 -0.00620 -0.00245 -0.01257 -0.01502 1.81999 R20 2.06362 -0.00010 0.00002 -0.00070 -0.00069 2.06293 R21 2.06286 -0.00014 -0.00044 0.00023 -0.00021 2.06264 R22 2.06189 -0.00002 -0.00024 0.00030 0.00006 2.06195 A1 1.87812 0.00008 0.00077 -0.00368 -0.00292 1.87519 A2 1.91539 -0.00028 -0.00120 -0.00098 -0.00218 1.91321 A3 1.91853 0.00079 -0.00225 0.01078 0.00851 1.92704 A4 1.93053 0.00053 -0.00172 0.00682 0.00510 1.93563 A5 1.92226 -0.00167 0.00145 -0.01441 -0.01295 1.90932 A6 1.89906 0.00055 0.00287 0.00156 0.00443 1.90349 A7 2.07165 0.00897 0.01301 0.01229 0.02531 2.09695 A8 2.13708 -0.00032 -0.00374 -0.00973 -0.01306 2.12402 A9 2.03323 0.00008 -0.00341 0.00299 -0.00000 2.03323 A10 2.11159 0.00031 0.00752 0.00564 0.01357 2.12516 A11 2.85416 0.00621 -0.18821 0.17592 -0.01229 2.84187 A12 2.23720 -0.00279 -0.00826 -0.00548 -0.01406 2.22314 A13 2.06578 0.00447 0.01129 0.01915 0.03012 2.09590 A14 1.97944 -0.00166 -0.00427 -0.01083 -0.01542 1.96402 A15 2.07641 -0.00183 0.01631 -0.03108 -0.00982 2.06659 A16 2.03908 0.00431 0.01948 -0.00861 0.01552 2.05460 A17 2.03574 -0.00246 0.00553 -0.02376 -0.01285 2.02289 A18 1.90937 0.00039 0.00071 0.00285 0.00357 1.91293 A19 1.92981 -0.00131 0.00064 -0.00619 -0.00555 1.92426 A20 1.95620 0.00023 -0.00544 0.00437 -0.00108 1.95512 A21 1.89437 0.00018 0.00130 -0.00179 -0.00048 1.89389 A22 1.88233 0.00027 0.00314 0.00072 0.00385 1.88618 A23 1.89018 0.00027 -0.00013 -0.00001 -0.00014 1.89004 A24 1.91586 -0.00026 0.00077 0.00037 0.00114 1.91700 A25 1.96616 -0.00088 -0.00556 -0.00493 -0.01050 1.95565 A26 1.91640 -0.00092 -0.00291 -0.00165 -0.00457 1.91184 A27 1.87959 0.00071 0.00383 -0.00314 0.00068 1.88026 A28 1.88764 0.00115 0.00425 0.00778 0.01203 1.89966 A29 1.89626 0.00033 0.00005 0.00211 0.00215 1.89841 A30 1.93781 -0.00116 0.00792 -0.01525 -0.00733 1.93047 A31 1.91727 -0.00022 -0.00076 -0.00279 -0.00355 1.91372 A32 1.93586 -0.00022 -0.00120 0.00156 0.00036 1.93622 A33 1.93103 -0.00008 0.00033 -0.00096 -0.00063 1.93039 A34 1.89093 0.00019 0.00044 0.00117 0.00161 1.89253 A35 1.89213 0.00018 0.00037 0.00095 0.00131 1.89344 A36 1.89556 0.00017 0.00088 0.00014 0.00102 1.89658 D1 -3.03832 -0.00007 -0.02725 0.06299 0.03572 -3.00260 D2 -0.93663 0.00046 -0.02956 0.06845 0.03888 -0.89775 D3 1.15136 0.00145 -0.02817 0.07643 0.04827 1.19963 D4 -3.13337 0.00003 -0.00223 0.00243 0.00019 -3.13317 D5 -1.04340 -0.00002 -0.00293 0.00307 0.00013 -1.04327 D6 1.06141 0.00000 -0.00240 0.00365 0.00123 1.06264 D7 1.05771 0.00002 -0.00024 0.00193 0.00169 1.05940 D8 -3.13551 -0.00003 -0.00094 0.00257 0.00162 -3.13389 D9 -1.03071 -0.00001 -0.00041 0.00314 0.00273 -1.02798 D10 -1.04222 0.00007 -0.00365 0.00496 0.00133 -1.04090 D11 1.04774 0.00003 -0.00435 0.00560 0.00126 1.04901 D12 -3.13064 0.00004 -0.00382 0.00617 0.00236 -3.12827 D13 2.73841 -0.00407 0.08326 -0.16702 -0.08389 2.65452 D14 -0.45724 -0.00258 0.11798 -0.18973 -0.07161 -0.52885 D15 2.34256 0.00974 0.07480 0.06367 0.13839 2.48095 D16 -0.74259 0.00819 0.03835 0.08749 0.12593 -0.61667 D17 0.05297 -0.00247 -0.04886 -0.00867 -0.05747 -0.00450 D18 3.14135 -0.00102 -0.01448 -0.03153 -0.04606 3.09529 D19 2.01869 0.00846 0.16086 -0.05597 0.10428 2.12297 D20 -1.16768 0.00917 0.13805 0.02805 0.16670 -1.00098 D21 2.63519 0.00071 0.06860 -0.01551 0.05172 2.68691 D22 0.04010 0.00140 -0.04341 0.11170 0.06900 0.10910 D23 -0.46347 -0.00010 0.08970 -0.09672 -0.00774 -0.47121 D24 -3.05856 0.00059 -0.02231 0.03049 0.00954 -3.04902 D25 0.49882 0.00004 -0.11352 0.15691 0.04332 0.54214 D26 2.58422 -0.00030 -0.11107 0.15269 0.04154 2.62576 D27 -1.58814 -0.00071 -0.11446 0.15133 0.03679 -1.55135 D28 3.09494 0.00142 0.00038 0.03458 0.03504 3.12997 D29 -1.10285 0.00108 0.00283 0.03036 0.03326 -1.06959 D30 1.00798 0.00067 -0.00056 0.02900 0.02851 1.03649 D31 -0.88468 0.00012 0.07097 -0.08265 -0.01192 -0.89660 D32 1.20966 0.00026 0.07270 -0.08960 -0.01713 1.19252 D33 -2.95762 -0.00056 0.06708 -0.09140 -0.02456 -2.98218 D34 2.79055 0.00067 -0.04001 0.04403 0.00426 2.79482 D35 -1.39830 0.00081 -0.03828 0.03708 -0.00095 -1.39925 D36 0.71761 -0.00002 -0.04390 0.03528 -0.00838 0.70923 Item Value Threshold Converged? Maximum Force 0.025969 0.000450 NO RMS Force 0.004521 0.000300 NO Maximum Displacement 0.686176 0.001800 NO RMS Displacement 0.209143 0.001200 NO Predicted change in Energy=-4.561493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159684 0.332427 -0.334616 2 8 0 1.356194 -0.038736 0.378017 3 6 0 2.429424 -0.566135 -0.301585 4 6 0 3.651075 -0.424518 0.131286 5 6 0 4.917617 -0.650059 0.433337 6 7 0 6.017394 0.063758 0.012163 7 6 0 7.207221 0.056775 0.846621 8 1 0 7.275890 -0.892668 1.377685 9 1 0 8.101257 0.175142 0.231080 10 1 0 7.192394 0.863755 1.591860 11 6 0 5.783980 1.275676 -0.747491 12 1 0 5.106421 1.067841 -1.577318 13 1 0 5.329278 2.066003 -0.134029 14 1 0 6.729477 1.642761 -1.148243 15 1 0 5.185852 -1.492526 1.073471 16 8 0 2.138621 -1.301738 -1.446293 17 1 0 1.187673 -1.335669 -1.594948 18 6 0 -0.745196 1.054183 0.642425 19 1 0 -1.669782 1.345160 0.140239 20 1 0 -0.998858 0.411190 1.487171 21 1 0 -0.259680 1.954499 1.022273 22 1 0 0.420051 0.980386 -1.177658 23 1 0 -0.351850 -0.559814 -0.713558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441265 0.000000 3 C 2.441357 1.375438 0.000000 4 C 3.602754 2.340124 1.303788 0.000000 5 C 4.918634 3.613933 2.595815 1.321451 0.000000 6 N 5.874113 4.676659 3.656328 2.419105 1.377110 7 C 7.151160 5.870539 4.953155 3.659170 2.431605 8 H 7.421133 6.063937 5.139533 3.861600 2.551882 9 H 7.963248 6.750052 5.744816 4.491511 3.295060 10 H 7.311130 6.029024 5.321240 4.041517 2.967897 11 C 5.717770 4.753918 3.852811 2.865693 2.419379 12 H 5.153188 4.371733 3.385807 2.695273 2.651331 13 H 5.456210 4.525209 3.919870 3.014873 2.805060 14 H 6.748417 5.833444 4.907800 3.922677 3.322838 15 H 5.529514 4.154930 3.216656 2.093775 1.091546 16 O 2.796875 2.352758 1.391415 2.354950 3.417677 17 H 2.329750 2.367070 1.951132 3.142996 4.300754 18 C 1.514711 2.383322 3.687112 4.666371 5.917399 19 H 2.144309 3.335901 4.544419 5.607437 6.889167 20 H 2.160401 2.641766 3.988475 4.915151 6.102581 21 H 2.155953 2.645581 3.916309 4.663430 5.825373 22 H 1.094697 2.082090 2.682688 3.758538 5.047946 23 H 1.096064 2.092958 2.811627 4.093345 5.393588 6 7 8 9 10 6 N 0.000000 7 C 1.453292 0.000000 8 H 2.088831 1.090040 0.000000 9 H 2.098289 1.091879 1.770919 0.000000 10 H 2.125103 1.098553 1.771402 1.775371 0.000000 11 C 1.449242 2.460189 3.382881 2.745641 2.761498 12 H 2.089139 3.363197 4.157190 3.610575 3.799555 13 H 2.122230 2.919819 3.850755 3.375282 2.809857 14 H 2.084911 2.592890 3.620399 2.436846 2.886054 15 H 2.059091 2.556898 2.195593 3.462704 3.137992 16 O 4.363090 5.726581 5.876540 6.367714 6.281748 17 H 5.278959 6.643427 6.789637 7.308527 7.144920 18 C 6.863730 8.017323 8.286655 8.899530 7.996438 19 H 7.794297 8.997783 9.303987 9.841259 8.993170 20 H 7.178033 8.238669 8.377558 9.189427 8.204413 21 H 6.633015 7.706285 8.063342 8.584717 7.552983 22 H 5.795355 7.142580 7.552525 7.850725 7.317682 23 H 6.440713 7.742990 7.916218 8.537418 8.016053 11 12 13 14 15 11 C 0.000000 12 H 1.091281 0.000000 13 H 1.098957 1.768919 0.000000 14 H 1.090558 1.774527 1.779977 0.000000 15 H 3.366987 3.686254 3.760553 4.141113 0.000000 16 O 4.518853 3.799988 4.821205 5.462130 3.958691 17 H 5.353816 4.597147 5.555047 6.307311 4.809418 18 C 6.679152 6.258504 6.206924 7.708674 6.469069 19 H 7.506761 6.995987 7.041426 8.502723 7.478175 20 H 7.193605 6.862705 6.738844 8.257684 6.484283 21 H 6.333932 6.028190 5.708408 7.325069 6.445031 22 H 5.389247 4.704195 5.135002 6.344168 5.822005 23 H 6.404576 5.760909 6.285379 7.428693 5.893180 16 17 18 19 20 16 O 0.000000 17 H 0.963095 0.000000 18 C 4.269602 3.801737 0.000000 19 H 4.901743 4.285179 1.091658 0.000000 20 H 4.624187 4.163158 1.091504 1.771063 0.000000 21 H 4.738010 4.446333 1.091137 1.771345 1.773222 22 H 2.869449 2.475375 2.162394 2.497461 3.072231 23 H 2.699963 1.936215 2.144386 2.468772 2.490918 21 22 23 21 H 0.000000 22 H 2.500125 0.000000 23 H 3.056693 1.784218 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105001 -0.136426 -0.287151 2 8 0 1.878694 -0.194992 0.467823 3 6 0 0.826650 0.628778 0.141573 4 6 0 -0.409002 0.290280 0.383328 5 6 0 -1.688283 0.331911 0.711871 6 7 0 -2.764055 -0.027923 -0.068939 7 6 0 -3.984603 -0.458796 0.591870 8 1 0 -4.082924 0.053828 1.548811 9 1 0 -4.853471 -0.215082 -0.022844 10 1 0 -3.989801 -1.540631 0.782721 11 6 0 -2.489810 -0.639809 -1.353730 12 1 0 -1.783488 -0.024597 -1.913656 13 1 0 -2.050654 -1.641668 -1.248239 14 1 0 -3.415704 -0.720806 -1.924235 15 1 0 -1.989059 0.697973 1.695236 16 8 0 1.153077 1.862788 -0.412232 17 1 0 2.108574 1.960325 -0.483379 18 6 0 3.979542 -1.282440 0.177798 19 1 0 4.925362 -1.266894 -0.367088 20 1 0 4.194545 -1.200998 1.244814 21 1 0 3.489152 -2.239377 -0.007587 22 1 0 2.883286 -0.222887 -1.355667 23 1 0 3.621438 0.812917 -0.104397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9747677 0.4951733 0.4725787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6964490550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.44D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959604 0.281305 0.002833 0.004483 Ang= 32.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1625 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1675 1338. Error on total polarization charges = 0.01452 SCF Done: E(RB3LYP) = -479.844542713 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105239 0.002422656 -0.000179231 2 8 0.000118202 -0.003837341 -0.000740164 3 6 -0.005336638 -0.002546271 -0.002834387 4 6 0.000732336 0.000068872 -0.002228059 5 6 0.002822092 -0.002504461 0.000084548 6 7 -0.000838807 0.000409588 -0.000348594 7 6 0.000708845 -0.000107509 0.001710374 8 1 0.000342758 -0.000146017 -0.000414622 9 1 -0.000388589 0.000076218 -0.000159565 10 1 0.000077831 0.000141500 0.000238190 11 6 -0.000635919 0.001093531 -0.002341256 12 1 0.000599463 -0.000021270 0.000383295 13 1 0.000384099 0.000254903 0.000625994 14 1 -0.000171778 -0.000343511 0.000137021 15 1 -0.000821788 0.001309429 0.000727218 16 8 0.003308810 0.005064816 0.005812282 17 1 -0.002431897 -0.000660268 0.000249289 18 6 0.000218566 0.000391661 -0.000084590 19 1 -0.000180357 -0.000032808 -0.000044533 20 1 0.000170810 -0.000121653 -0.000259661 21 1 -0.000091059 0.000004879 0.000031524 22 1 -0.000029272 -0.000516965 0.000022265 23 1 0.000337052 -0.000399979 -0.000387336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005812282 RMS 0.001611975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007499753 RMS 0.001239192 Search for a local minimum. Step number 20 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -4.28D-03 DEPred=-4.56D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.9687D-01 1.0413D+00 Trust test= 9.39D-01 RLast= 3.47D-01 DXMaxT set to 5.97D-01 ITU= 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00352 0.00582 0.00620 0.01039 Eigenvalues --- 0.01218 0.01805 0.01967 0.02402 0.02570 Eigenvalues --- 0.05457 0.05705 0.05824 0.05856 0.05967 Eigenvalues --- 0.07275 0.07292 0.07453 0.07527 0.07975 Eigenvalues --- 0.10025 0.11166 0.13857 0.14973 0.15969 Eigenvalues --- 0.15991 0.15999 0.16002 0.16004 0.16005 Eigenvalues --- 0.16012 0.16032 0.16207 0.16373 0.21658 Eigenvalues --- 0.21872 0.22045 0.22388 0.24707 0.27493 Eigenvalues --- 0.30779 0.34166 0.34266 0.34420 0.34559 Eigenvalues --- 0.34571 0.34609 0.34613 0.34624 0.34644 Eigenvalues --- 0.34997 0.35010 0.35526 0.35725 0.37218 Eigenvalues --- 0.37462 0.37921 0.39978 0.43621 0.52137 Eigenvalues --- 0.55980 0.61440 0.75026 RFO step: Lambda=-2.08476148D-03 EMin= 2.59504468D-03 Quartic linear search produced a step of 0.02863. Iteration 1 RMS(Cart)= 0.18435082 RMS(Int)= 0.01437315 Iteration 2 RMS(Cart)= 0.03332050 RMS(Int)= 0.00054183 Iteration 3 RMS(Cart)= 0.00046381 RMS(Int)= 0.00010102 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00010102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72360 -0.00038 -0.00007 -0.00409 -0.00416 2.71944 R2 2.86239 -0.00018 0.00007 0.00207 0.00214 2.86453 R3 2.06868 -0.00033 -0.00003 -0.00102 -0.00105 2.06763 R4 2.07126 0.00030 0.00008 0.00199 0.00206 2.07333 R5 2.59920 -0.00290 0.00005 0.00561 0.00566 2.60486 R6 2.46380 0.00213 0.00101 -0.00111 -0.00010 2.46370 R7 2.62939 -0.00750 -0.00100 -0.01625 -0.01725 2.61214 R8 2.49718 0.00211 0.00072 -0.00736 -0.00664 2.49054 R9 2.60236 0.00082 0.00015 0.01659 0.01675 2.61911 R10 2.06272 -0.00079 0.00011 -0.00133 -0.00122 2.06151 R11 2.74632 0.00139 0.00014 0.00500 0.00514 2.75147 R12 2.73867 0.00142 0.00029 0.00499 0.00528 2.74395 R13 2.05988 -0.00005 0.00001 0.00044 0.00045 2.06032 R14 2.06335 -0.00022 -0.00004 -0.00123 -0.00126 2.06209 R15 2.07596 0.00026 0.00000 0.00195 0.00195 2.07792 R16 2.06222 -0.00066 -0.00015 -0.00145 -0.00159 2.06063 R17 2.07673 0.00037 0.00001 0.00232 0.00232 2.07905 R18 2.06086 -0.00031 -0.00004 -0.00132 -0.00135 2.05950 R19 1.81999 0.00239 -0.00043 0.00303 0.00260 1.82259 R20 2.06293 0.00016 -0.00002 0.00020 0.00018 2.06312 R21 2.06264 -0.00017 -0.00001 -0.00039 -0.00040 2.06225 R22 2.06195 -0.00002 0.00000 0.00007 0.00007 2.06202 A1 1.87519 0.00060 -0.00008 0.00242 0.00233 1.87752 A2 1.91321 -0.00023 -0.00006 0.00088 0.00081 1.91402 A3 1.92704 -0.00057 0.00024 0.00036 0.00060 1.92764 A4 1.93563 0.00008 0.00015 0.00244 0.00258 1.93821 A5 1.90932 0.00040 -0.00037 -0.00273 -0.00310 1.90622 A6 1.90349 -0.00027 0.00013 -0.00327 -0.00314 1.90035 A7 2.09695 -0.00363 0.00072 -0.01189 -0.01117 2.08578 A8 2.12402 0.00197 -0.00037 0.00072 0.00033 2.12434 A9 2.03323 -0.00214 -0.00000 -0.00099 -0.00101 2.03223 A10 2.12516 0.00022 0.00039 -0.00014 0.00023 2.12538 A11 2.84187 0.00334 -0.00035 0.14257 0.14222 2.98409 A12 2.22314 -0.00007 -0.00040 -0.00268 -0.00313 2.22001 A13 2.09590 -0.00050 0.00086 0.00477 0.00559 2.10149 A14 1.96402 0.00059 -0.00044 -0.00185 -0.00234 1.96169 A15 2.06659 -0.00074 -0.00028 -0.01644 -0.01712 2.04947 A16 2.05460 0.00100 0.00044 -0.00174 -0.00192 2.05268 A17 2.02289 -0.00022 -0.00037 -0.00933 -0.01019 2.01270 A18 1.91293 0.00017 0.00010 0.00216 0.00224 1.91517 A19 1.92426 -0.00069 -0.00016 -0.00845 -0.00861 1.91565 A20 1.95512 0.00033 -0.00003 0.00697 0.00693 1.96205 A21 1.89389 -0.00003 -0.00001 -0.00244 -0.00246 1.89142 A22 1.88618 0.00010 0.00011 0.00173 0.00181 1.88799 A23 1.89004 0.00011 -0.00000 -0.00006 -0.00005 1.88999 A24 1.91700 0.00010 0.00003 -0.00025 -0.00021 1.91678 A25 1.95565 -0.00037 -0.00030 -0.00128 -0.00158 1.95407 A26 1.91184 -0.00040 -0.00013 -0.00326 -0.00340 1.90844 A27 1.88026 0.00052 0.00002 0.00225 0.00227 1.88253 A28 1.89966 0.00005 0.00034 0.00326 0.00360 1.90327 A29 1.89841 0.00013 0.00006 -0.00049 -0.00043 1.89797 A30 1.93047 -0.00037 -0.00021 -0.00776 -0.00797 1.92251 A31 1.91372 0.00006 -0.00010 0.00010 -0.00000 1.91372 A32 1.93622 -0.00047 0.00001 -0.00326 -0.00325 1.93297 A33 1.93039 0.00023 -0.00002 0.00110 0.00109 1.93148 A34 1.89253 0.00011 0.00005 0.00052 0.00056 1.89309 A35 1.89344 -0.00004 0.00004 0.00120 0.00124 1.89468 A36 1.89658 0.00012 0.00003 0.00042 0.00045 1.89703 D1 -3.00260 0.00011 0.00102 0.02998 0.03100 -2.97159 D2 -0.89775 0.00044 0.00111 0.03488 0.03600 -0.86176 D3 1.19963 -0.00040 0.00138 0.03162 0.03300 1.23263 D4 -3.13317 0.00018 0.00001 0.00606 0.00607 -3.12710 D5 -1.04327 0.00006 0.00000 0.00472 0.00473 -1.03854 D6 1.06264 0.00005 0.00004 0.00382 0.00386 1.06650 D7 1.05940 0.00004 0.00005 0.00208 0.00212 1.06152 D8 -3.13389 -0.00008 0.00005 0.00073 0.00078 -3.13311 D9 -1.02798 -0.00009 0.00008 -0.00017 -0.00009 -1.02807 D10 -1.04090 0.00007 0.00004 0.00637 0.00641 -1.03449 D11 1.04901 -0.00005 0.00004 0.00502 0.00506 1.05407 D12 -3.12827 -0.00006 0.00007 0.00413 0.00419 -3.12408 D13 2.65452 -0.00298 -0.00240 -0.19327 -0.19567 2.45884 D14 -0.52885 -0.00170 -0.00205 -0.20429 -0.20634 -0.73519 D15 2.48095 -0.00016 0.00396 -0.01568 -0.01172 2.46923 D16 -0.61667 -0.00145 0.00361 -0.00406 -0.00045 -0.61712 D17 -0.00450 -0.00136 -0.00165 -0.19692 -0.19856 -0.20306 D18 3.09529 -0.00004 -0.00132 -0.20792 -0.20924 2.88606 D19 2.12297 0.00012 0.00299 -0.04938 -0.04638 2.07659 D20 -1.00098 -0.00132 0.00477 -0.06825 -0.06349 -1.06446 D21 2.68691 -0.00069 0.00148 -0.03796 -0.03645 2.65047 D22 0.10910 -0.00070 0.00198 0.01564 0.01760 0.12670 D23 -0.47121 0.00066 -0.00022 -0.02022 -0.02042 -0.49163 D24 -3.04902 0.00064 0.00027 0.03338 0.03362 -3.01540 D25 0.54214 0.00028 0.00124 0.08037 0.08147 0.62361 D26 2.62576 -0.00007 0.00119 0.07351 0.07456 2.70032 D27 -1.55135 -0.00018 0.00105 0.07226 0.07316 -1.47819 D28 3.12997 0.00069 0.00100 0.03019 0.03135 -3.12186 D29 -1.06959 0.00034 0.00095 0.02332 0.02443 -1.04515 D30 1.03649 0.00023 0.00082 0.02208 0.02303 1.05952 D31 -0.89660 -0.00014 -0.00034 0.00047 0.00006 -0.89654 D32 1.19252 0.00033 -0.00049 0.00230 0.00175 1.19427 D33 -2.98218 -0.00002 -0.00070 -0.00137 -0.00214 -2.98431 D34 2.79482 0.00002 0.00012 0.05510 0.05528 2.85010 D35 -1.39925 0.00050 -0.00003 0.05693 0.05697 -1.34228 D36 0.70923 0.00015 -0.00024 0.05326 0.05308 0.76232 Item Value Threshold Converged? Maximum Force 0.007500 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.521567 0.001800 NO RMS Displacement 0.209419 0.001200 NO Predicted change in Energy=-1.275648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289705 0.436686 -0.342090 2 8 0 1.367298 -0.220436 0.349207 3 6 0 2.422200 -0.736567 -0.372505 4 6 0 3.651234 -0.651532 0.054072 5 6 0 4.916178 -0.756950 0.408692 6 7 0 5.971826 0.039637 -0.006000 7 6 0 7.096974 0.190093 0.905802 8 1 0 7.264502 -0.744819 1.441130 9 1 0 7.999642 0.429759 0.341452 10 1 0 6.932364 0.985153 1.647336 11 6 0 5.657623 1.211802 -0.803321 12 1 0 5.021609 0.928549 -1.642551 13 1 0 5.124344 1.976172 -0.218718 14 1 0 6.580878 1.645398 -1.187185 15 1 0 5.231924 -1.537415 1.102412 16 8 0 2.101267 -1.404529 -1.539356 17 1 0 1.150930 -1.563860 -1.580374 18 6 0 -0.584182 1.103803 0.701488 19 1 0 -1.423843 1.602110 0.213034 20 1 0 -0.979837 0.367148 1.402714 21 1 0 -0.015783 1.848781 1.260589 22 1 0 0.696052 1.172175 -1.042862 23 1 0 -0.308767 -0.293466 -0.901073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439065 0.000000 3 C 2.434129 1.378433 0.000000 4 C 3.555424 2.342928 1.303735 0.000000 5 C 4.836600 3.589699 2.613544 1.317935 0.000000 6 N 5.705884 4.625526 3.651940 2.422081 1.385971 7 C 6.925096 5.771267 4.934195 3.647862 2.428967 8 H 7.295453 6.020324 5.170806 3.871478 2.565288 9 H 7.740181 6.664143 5.742640 4.490037 3.304625 10 H 6.955829 5.840253 5.233131 3.997880 2.938395 11 C 5.443169 4.667603 3.801277 2.869275 2.427901 12 H 4.931942 4.317553 3.338047 2.693161 2.656995 13 H 5.075330 4.388966 3.831995 3.024781 2.811927 14 H 6.461736 5.746587 4.861282 3.924210 3.330064 15 H 5.514453 4.151757 3.272811 2.093415 1.090902 16 O 2.846977 2.346797 1.382285 2.347001 3.483960 17 H 2.505443 2.361120 1.938940 3.123344 4.334118 18 C 1.515842 2.384530 3.684936 4.630237 5.813957 19 H 2.145371 3.336267 4.539196 5.555229 6.767519 20 H 2.158914 2.638972 3.992924 4.929844 6.083968 21 H 2.157756 2.650507 3.910854 4.599376 5.642677 22 H 1.094141 2.080335 2.659373 3.641741 4.861893 23 H 1.097157 2.092301 2.816718 4.089269 5.406510 6 7 8 9 10 6 N 0.000000 7 C 1.456014 0.000000 8 H 2.092981 1.090277 0.000000 9 H 2.094028 1.091210 1.768998 0.000000 10 H 2.133109 1.099585 1.773595 1.775634 0.000000 11 C 1.452038 2.456973 3.383487 2.721607 2.771652 12 H 2.090783 3.368465 4.164111 3.612995 3.804937 13 H 2.124534 2.888926 3.839162 3.312480 2.780866 14 H 2.084373 2.600934 3.617806 2.414001 2.931548 15 H 2.064734 2.549775 2.207785 3.479813 3.090597 16 O 4.406589 5.786079 5.998126 6.457003 6.261397 17 H 5.318919 6.679286 6.868485 7.387339 7.095108 18 C 6.679389 7.738007 8.097303 8.617772 7.576752 19 H 7.562091 8.664758 9.083151 9.496997 8.500827 20 H 7.100518 8.094019 8.319079 9.042192 7.940069 21 H 6.381905 7.312210 7.730582 8.191792 7.012287 22 H 5.494681 6.762661 7.279397 7.470605 6.794390 23 H 6.352792 7.638299 7.940027 8.431878 7.782238 11 12 13 14 15 11 C 0.000000 12 H 1.090437 0.000000 13 H 1.100187 1.770697 0.000000 14 H 1.089842 1.775542 1.780122 0.000000 15 H 3.372126 3.695948 3.755297 4.146352 0.000000 16 O 4.476004 3.739292 4.723581 5.430746 4.098489 17 H 5.349616 4.604142 5.493082 6.319673 4.883907 18 C 6.421545 6.078662 5.847655 7.429569 6.400301 19 H 7.164669 6.740974 6.573057 8.126379 7.412613 20 H 7.045276 6.753234 6.517593 8.093572 6.504115 21 H 6.070668 5.886456 5.350278 7.039098 6.247381 22 H 4.967509 4.373720 4.575521 5.905586 5.702475 23 H 6.154120 5.518697 5.927525 7.162978 6.021678 16 17 18 19 20 16 O 0.000000 17 H 0.964473 0.000000 18 C 4.304038 3.915857 0.000000 19 H 4.953498 4.457480 1.091754 0.000000 20 H 4.613872 4.143402 1.091293 1.771330 0.000000 21 H 4.785981 4.591123 1.091175 1.772245 1.773368 22 H 2.976666 2.825195 2.164816 2.501214 3.072053 23 H 2.729492 2.050869 2.143926 2.465327 2.488811 21 22 23 21 H 0.000000 22 H 2.504075 0.000000 23 H 3.057425 1.782658 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971925 -0.286022 -0.358922 2 8 0 1.862017 -0.092619 0.536403 3 6 0 0.836708 0.754271 0.173640 4 6 0 -0.409193 0.473794 0.435916 5 6 0 -1.688838 0.392799 0.740712 6 7 0 -2.721399 -0.027225 -0.082885 7 6 0 -3.884190 -0.629590 0.553551 8 1 0 -4.079581 -0.135981 1.505851 9 1 0 -4.760316 -0.504477 -0.084799 10 1 0 -3.747742 -1.703640 0.745610 11 6 0 -2.366898 -0.579195 -1.378289 12 1 0 -1.696606 0.104182 -1.900550 13 1 0 -1.855493 -1.548944 -1.286304 14 1 0 -3.270405 -0.714676 -1.972491 15 1 0 -2.038367 0.673415 1.735273 16 8 0 1.204420 1.944870 -0.424669 17 1 0 2.154804 2.082305 -0.334727 18 6 0 3.803230 -1.431684 0.183448 19 1 0 4.665826 -1.598321 -0.464695 20 1 0 4.164327 -1.205619 1.188149 21 1 0 3.215010 -2.349945 0.221634 22 1 0 2.600121 -0.511152 -1.363025 23 1 0 3.590260 0.619178 -0.403939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6400251 0.5218909 0.4899051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.1179609202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 3.06D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 7.37D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.002657 0.001769 0.003276 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10101675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1103 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1300 301. Error on total polarization charges = 0.01450 SCF Done: E(RB3LYP) = -479.846323134 A.U. after 13 cycles NFock= 13 Conv=0.95D-09 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002222910 0.001770231 -0.001499769 2 8 0.002897438 -0.005629705 -0.000984502 3 6 -0.002199319 -0.000229534 0.002274492 4 6 -0.000255753 0.000853461 -0.001701116 5 6 0.003710975 0.001513857 0.001252933 6 7 -0.001303335 -0.000648093 0.000070978 7 6 0.000340432 -0.000173887 0.000549739 8 1 0.000051456 -0.000073938 -0.000300184 9 1 0.000093325 0.000150052 -0.000013911 10 1 -0.000299641 -0.000144986 -0.000191881 11 6 -0.001075091 -0.000141201 0.000158764 12 1 0.000409080 -0.000105902 -0.000032726 13 1 0.000466193 0.000003375 0.000012190 14 1 0.000100955 -0.000104852 -0.000276134 15 1 -0.001137644 0.000333856 -0.000492961 16 8 -0.000414019 0.003818137 0.001368750 17 1 -0.001583687 -0.001449755 0.000952861 18 6 0.001192990 0.000110066 -0.000391558 19 1 -0.000138743 0.000012903 0.000007393 20 1 -0.000082509 -0.000053545 0.000056736 21 1 -0.000172724 0.000099537 0.000134224 22 1 0.000321478 -0.000645000 -0.000328869 23 1 0.001301052 0.000734922 -0.000625449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629705 RMS 0.001296767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006728052 RMS 0.001336120 Search for a local minimum. Step number 21 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.78D-03 DEPred=-1.28D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.0038D+00 1.4316D+00 Trust test= 1.40D+00 RLast= 4.77D-01 DXMaxT set to 1.00D+00 ITU= 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00289 0.00583 0.00714 0.01046 Eigenvalues --- 0.01178 0.01569 0.01965 0.02400 0.02997 Eigenvalues --- 0.05534 0.05722 0.05843 0.05950 0.06061 Eigenvalues --- 0.07268 0.07296 0.07484 0.07623 0.07853 Eigenvalues --- 0.11135 0.11186 0.13948 0.15002 0.15956 Eigenvalues --- 0.15977 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16030 0.16167 0.16214 0.16615 0.21208 Eigenvalues --- 0.21911 0.22069 0.22264 0.24739 0.27466 Eigenvalues --- 0.30743 0.33836 0.34259 0.34284 0.34562 Eigenvalues --- 0.34578 0.34608 0.34614 0.34627 0.34664 Eigenvalues --- 0.34998 0.35030 0.35133 0.35627 0.37267 Eigenvalues --- 0.37556 0.38153 0.42374 0.44212 0.52147 Eigenvalues --- 0.56519 0.61450 0.85118 RFO step: Lambda=-2.25343849D-03 EMin= 5.24177709D-04 Quartic linear search produced a step of 1.83060. Iteration 1 RMS(Cart)= 0.02578031 RMS(Int)= 0.12986142 Iteration 2 RMS(Cart)= 0.00533770 RMS(Int)= 0.12873458 Iteration 3 RMS(Cart)= 0.00518998 RMS(Int)= 0.12764651 Iteration 4 RMS(Cart)= 0.00505488 RMS(Int)= 0.12659379 Iteration 5 RMS(Cart)= 0.00493031 RMS(Int)= 0.12557354 Iteration 6 RMS(Cart)= 0.00481469 RMS(Int)= 0.12458331 Iteration 7 RMS(Cart)= 0.00470676 RMS(Int)= 0.12362095 Iteration 8 RMS(Cart)= 0.00460555 RMS(Int)= 0.12268461 Iteration 9 RMS(Cart)= 0.00451026 RMS(Int)= 0.12177264 Iteration 10 RMS(Cart)= 0.00442023 RMS(Int)= 0.12088358 Iteration 11 RMS(Cart)= 0.00433491 RMS(Int)= 0.12001612 Iteration 12 RMS(Cart)= 0.00425384 RMS(Int)= 0.11916908 Iteration 13 RMS(Cart)= 0.00417664 RMS(Int)= 0.11834137 New curvilinear step failed, DQL= 6.18D+00 SP=-1.11D-04. ITry= 1 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02583422 RMS(Int)= 0.12515527 Iteration 2 RMS(Cart)= 0.00534067 RMS(Int)= 0.12402809 Iteration 3 RMS(Cart)= 0.00519418 RMS(Int)= 0.12293943 Iteration 4 RMS(Cart)= 0.00506011 RMS(Int)= 0.12188589 Iteration 5 RMS(Cart)= 0.00493639 RMS(Int)= 0.12086465 Iteration 6 RMS(Cart)= 0.00482148 RMS(Int)= 0.11987326 Iteration 7 RMS(Cart)= 0.00471418 RMS(Int)= 0.11890963 Iteration 8 RMS(Cart)= 0.00461345 RMS(Int)= 0.11797191 Iteration 9 RMS(Cart)= 0.00451859 RMS(Int)= 0.11705847 Iteration 10 RMS(Cart)= 0.00442892 RMS(Int)= 0.11616786 Iteration 11 RMS(Cart)= 0.00434391 RMS(Int)= 0.11529879 Iteration 12 RMS(Cart)= 0.00426310 RMS(Int)= 0.11445007 Iteration 13 RMS(Cart)= 0.00418610 RMS(Int)= 0.11362065 Iteration 14 RMS(Cart)= 0.00411259 RMS(Int)= 0.11280954 Iteration 15 RMS(Cart)= 0.00014922 RMS(Int)= 0.11278023 Iteration 16 RMS(Cart)= 0.00014920 RMS(Int)= 0.11275092 Iteration 17 RMS(Cart)= 0.00014919 RMS(Int)= 0.11272163 Iteration 18 RMS(Cart)= 0.00014918 RMS(Int)= 0.11269233 Iteration 19 RMS(Cart)= 0.00014917 RMS(Int)= 0.11266305 Iteration 20 RMS(Cart)= 0.00014916 RMS(Int)= 0.11263377 Iteration 21 RMS(Cart)= 0.00014915 RMS(Int)= 0.11260450 Iteration 22 RMS(Cart)= 0.00014914 RMS(Int)= 0.11257523 Iteration 23 RMS(Cart)= 0.00014913 RMS(Int)= 0.11254597 Iteration 24 RMS(Cart)= 0.00014912 RMS(Int)= 0.11251672 Iteration 25 RMS(Cart)= 0.00014911 RMS(Int)= 0.11248748 Iteration 26 RMS(Cart)= 0.00014910 RMS(Int)= 0.11245824 Iteration 27 RMS(Cart)= 0.00014909 RMS(Int)= 0.11242901 Iteration 28 RMS(Cart)= 0.00014908 RMS(Int)= 0.11239978 Iteration 29 RMS(Cart)= 0.00014906 RMS(Int)= 0.11237056 Iteration 30 RMS(Cart)= 0.00014905 RMS(Int)= 0.11234135 Iteration 31 RMS(Cart)= 0.00014904 RMS(Int)= 0.11231215 New curvilinear step failed, DQL= 6.19D+00 SP=-1.59D-01. ITry= 2 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02589909 RMS(Int)= 0.12047189 Iteration 2 RMS(Cart)= 0.00534658 RMS(Int)= 0.11934384 Iteration 3 RMS(Cart)= 0.00520113 RMS(Int)= 0.11825407 Iteration 4 RMS(Cart)= 0.00506789 RMS(Int)= 0.11719925 Iteration 5 RMS(Cart)= 0.00494486 RMS(Int)= 0.11617656 Iteration 6 RMS(Cart)= 0.00483051 RMS(Int)= 0.11518360 Iteration 7 RMS(Cart)= 0.00472363 RMS(Int)= 0.11421830 Iteration 8 RMS(Cart)= 0.00462333 RMS(Int)= 0.11327881 Iteration 9 RMS(Cart)= 0.00452877 RMS(Int)= 0.11236354 Iteration 10 RMS(Cart)= 0.00443937 RMS(Int)= 0.11147103 Iteration 11 RMS(Cart)= 0.00435456 RMS(Int)= 0.11060001 Iteration 12 RMS(Cart)= 0.00427393 RMS(Int)= 0.10974931 Iteration 13 RMS(Cart)= 0.00419705 RMS(Int)= 0.10891786 Iteration 14 RMS(Cart)= 0.00412366 RMS(Int)= 0.10810470 Iteration 15 RMS(Cart)= 0.00405342 RMS(Int)= 0.10730896 New curvilinear step failed, DQL= 6.20D+00 SP=-1.51D-01. ITry= 3 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02597486 RMS(Int)= 0.11581403 Iteration 2 RMS(Cart)= 0.00535543 RMS(Int)= 0.11468457 Iteration 3 RMS(Cart)= 0.00521079 RMS(Int)= 0.11359319 Iteration 4 RMS(Cart)= 0.00507821 RMS(Int)= 0.11253659 Iteration 5 RMS(Cart)= 0.00495568 RMS(Int)= 0.11151200 Iteration 6 RMS(Cart)= 0.00484176 RMS(Int)= 0.11051705 Iteration 7 RMS(Cart)= 0.00473523 RMS(Int)= 0.10954965 Iteration 8 RMS(Cart)= 0.00463517 RMS(Int)= 0.10860801 Iteration 9 RMS(Cart)= 0.00454081 RMS(Int)= 0.10769053 Iteration 10 RMS(Cart)= 0.00445157 RMS(Int)= 0.10679577 Iteration 11 RMS(Cart)= 0.00436689 RMS(Int)= 0.10592246 Iteration 12 RMS(Cart)= 0.00428633 RMS(Int)= 0.10506944 Iteration 13 RMS(Cart)= 0.00420953 RMS(Int)= 0.10423565 Iteration 14 RMS(Cart)= 0.00413615 RMS(Int)= 0.10342015 Iteration 15 RMS(Cart)= 0.00406592 RMS(Int)= 0.10262204 Iteration 16 RMS(Cart)= 0.00033079 RMS(Int)= 0.10255736 Iteration 17 RMS(Cart)= 0.00033055 RMS(Int)= 0.10249275 Iteration 18 RMS(Cart)= 0.00033032 RMS(Int)= 0.10242821 Iteration 19 RMS(Cart)= 0.00033008 RMS(Int)= 0.10236374 Iteration 20 RMS(Cart)= 0.00032984 RMS(Int)= 0.10229934 Iteration 21 RMS(Cart)= 0.00032960 RMS(Int)= 0.10223501 Iteration 22 RMS(Cart)= 0.00032936 RMS(Int)= 0.10217074 New curvilinear step failed, DQL= 6.20D+00 SP=-1.42D-01. ITry= 4 IFail=1 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02606142 RMS(Int)= 0.11118491 Iteration 2 RMS(Cart)= 0.00536719 RMS(Int)= 0.11005348 Iteration 3 RMS(Cart)= 0.00522317 RMS(Int)= 0.10895997 Iteration 4 RMS(Cart)= 0.00509105 RMS(Int)= 0.10790112 Iteration 5 RMS(Cart)= 0.00496889 RMS(Int)= 0.10687417 Iteration 6 RMS(Cart)= 0.00485523 RMS(Int)= 0.10587678 Iteration 7 RMS(Cart)= 0.00474891 RMS(Int)= 0.10490688 Iteration 8 RMS(Cart)= 0.00464898 RMS(Int)= 0.10396270 Iteration 9 RMS(Cart)= 0.00455473 RMS(Int)= 0.10304263 Iteration 10 RMS(Cart)= 0.00446553 RMS(Int)= 0.10214526 Iteration 11 RMS(Cart)= 0.00438087 RMS(Int)= 0.10126931 Iteration 12 RMS(Cart)= 0.00430031 RMS(Int)= 0.10041365 Iteration 13 RMS(Cart)= 0.00422349 RMS(Int)= 0.09957721 Iteration 14 RMS(Cart)= 0.00415007 RMS(Int)= 0.09875904 Iteration 15 RMS(Cart)= 0.00407978 RMS(Int)= 0.09795827 Iteration 16 RMS(Cart)= 0.00036448 RMS(Int)= 0.09788702 Iteration 17 RMS(Cart)= 0.00036419 RMS(Int)= 0.09781584 Iteration 18 RMS(Cart)= 0.00036389 RMS(Int)= 0.09774476 Iteration 19 RMS(Cart)= 0.00036359 RMS(Int)= 0.09767376 Iteration 20 RMS(Cart)= 0.00036329 RMS(Int)= 0.09760284 Iteration 21 RMS(Cart)= 0.00036300 RMS(Int)= 0.09753200 Iteration 22 RMS(Cart)= 0.00036270 RMS(Int)= 0.09746126 Iteration 23 RMS(Cart)= 0.00036240 RMS(Int)= 0.09739059 Iteration 24 RMS(Cart)= 0.00036211 RMS(Int)= 0.09732001 Iteration 25 RMS(Cart)= 0.00036181 RMS(Int)= 0.09724952 Iteration 26 RMS(Cart)= 0.00036152 RMS(Int)= 0.09717910 Iteration 27 RMS(Cart)= 0.00036122 RMS(Int)= 0.09710877 Iteration 28 RMS(Cart)= 0.00036093 RMS(Int)= 0.09703853 Iteration 29 RMS(Cart)= 0.00036063 RMS(Int)= 0.09696837 Iteration 30 RMS(Cart)= 0.00036034 RMS(Int)= 0.09689829 Iteration 31 RMS(Cart)= 0.00036004 RMS(Int)= 0.09682829 Iteration 32 RMS(Cart)= 0.00035975 RMS(Int)= 0.09675838 Iteration 33 RMS(Cart)= 0.00035945 RMS(Int)= 0.09668855 Iteration 34 RMS(Cart)= 0.00035916 RMS(Int)= 0.09661880 Iteration 35 RMS(Cart)= 0.00035886 RMS(Int)= 0.09654914 Iteration 36 RMS(Cart)= 0.00035857 RMS(Int)= 0.09647955 New curvilinear step failed, DQL= 6.21D+00 SP=-1.32D-01. ITry= 5 IFail=1 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02615867 RMS(Int)= 0.10658827 Iteration 2 RMS(Cart)= 0.00538186 RMS(Int)= 0.10545432 Iteration 3 RMS(Cart)= 0.00523825 RMS(Int)= 0.10435816 Iteration 4 RMS(Cart)= 0.00510642 RMS(Int)= 0.10329657 Iteration 5 RMS(Cart)= 0.00498446 RMS(Int)= 0.10226681 Iteration 6 RMS(Cart)= 0.00487092 RMS(Int)= 0.10126655 Iteration 7 RMS(Cart)= 0.00476465 RMS(Int)= 0.10029374 Iteration 8 RMS(Cart)= 0.00466477 RMS(Int)= 0.09934662 Iteration 9 RMS(Cart)= 0.00457049 RMS(Int)= 0.09842359 Iteration 10 RMS(Cart)= 0.00448125 RMS(Int)= 0.09752325 Iteration 11 RMS(Cart)= 0.00439652 RMS(Int)= 0.09664433 Iteration 12 RMS(Cart)= 0.00431587 RMS(Int)= 0.09578569 Iteration 13 RMS(Cart)= 0.00423894 RMS(Int)= 0.09494628 Iteration 14 RMS(Cart)= 0.00416541 RMS(Int)= 0.09412516 Iteration 15 RMS(Cart)= 0.00409499 RMS(Int)= 0.09332144 Iteration 16 RMS(Cart)= 0.00039907 RMS(Int)= 0.09324343 Iteration 17 RMS(Cart)= 0.00039871 RMS(Int)= 0.09316552 Iteration 18 RMS(Cart)= 0.00039834 RMS(Int)= 0.09308771 Iteration 19 RMS(Cart)= 0.00039798 RMS(Int)= 0.09301001 Iteration 20 RMS(Cart)= 0.00039762 RMS(Int)= 0.09293241 Iteration 21 RMS(Cart)= 0.00039725 RMS(Int)= 0.09285491 Iteration 22 RMS(Cart)= 0.00039689 RMS(Int)= 0.09277751 Iteration 23 RMS(Cart)= 0.00039653 RMS(Int)= 0.09270021 Iteration 24 RMS(Cart)= 0.00039616 RMS(Int)= 0.09262302 Iteration 25 RMS(Cart)= 0.00039580 RMS(Int)= 0.09254593 Iteration 26 RMS(Cart)= 0.00039544 RMS(Int)= 0.09246894 Iteration 27 RMS(Cart)= 0.00039507 RMS(Int)= 0.09239205 Iteration 28 RMS(Cart)= 0.00039471 RMS(Int)= 0.09231526 Iteration 29 RMS(Cart)= 0.00039435 RMS(Int)= 0.09223858 Iteration 30 RMS(Cart)= 0.00039399 RMS(Int)= 0.09216199 Iteration 31 RMS(Cart)= 0.00039363 RMS(Int)= 0.09208551 Iteration 32 RMS(Cart)= 0.00039327 RMS(Int)= 0.09200912 Iteration 33 RMS(Cart)= 0.00039291 RMS(Int)= 0.09193284 Iteration 34 RMS(Cart)= 0.00039255 RMS(Int)= 0.09185665 Iteration 35 RMS(Cart)= 0.00039219 RMS(Int)= 0.09178057 Iteration 36 RMS(Cart)= 0.00039183 RMS(Int)= 0.09170458 Iteration 37 RMS(Cart)= 0.00039147 RMS(Int)= 0.09162869 Iteration 38 RMS(Cart)= 0.00039112 RMS(Int)= 0.09155291 Iteration 39 RMS(Cart)= 0.00039076 RMS(Int)= 0.09147722 Iteration 40 RMS(Cart)= 0.00039040 RMS(Int)= 0.09140163 Iteration 41 RMS(Cart)= 0.00039004 RMS(Int)= 0.09132614 Iteration 42 RMS(Cart)= 0.00038969 RMS(Int)= 0.09125074 Iteration 43 RMS(Cart)= 0.00038933 RMS(Int)= 0.09117545 Iteration 44 RMS(Cart)= 0.00038898 RMS(Int)= 0.09110025 Iteration 45 RMS(Cart)= 0.00038862 RMS(Int)= 0.09102515 Iteration 46 RMS(Cart)= 0.00038827 RMS(Int)= 0.09095015 Iteration 47 RMS(Cart)= 0.00038791 RMS(Int)= 0.09087525 Iteration 48 RMS(Cart)= 0.00038756 RMS(Int)= 0.09080044 Iteration 49 RMS(Cart)= 0.00038720 RMS(Int)= 0.09072573 Iteration 50 RMS(Cart)= 0.00038685 RMS(Int)= 0.09065111 New curvilinear step failed, DQL= 6.21D+00 SP=-1.22D-01. ITry= 6 IFail=1 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02626649 RMS(Int)= 0.10202848 Iteration 2 RMS(Cart)= 0.00539943 RMS(Int)= 0.10089148 Iteration 3 RMS(Cart)= 0.00525603 RMS(Int)= 0.09979217 Iteration 4 RMS(Cart)= 0.00512431 RMS(Int)= 0.09872737 Iteration 5 RMS(Cart)= 0.00500238 RMS(Int)= 0.09769435 Iteration 6 RMS(Cart)= 0.00488882 RMS(Int)= 0.09669079 Iteration 7 RMS(Cart)= 0.00478249 RMS(Int)= 0.09571468 Iteration 8 RMS(Cart)= 0.00468250 RMS(Int)= 0.09476423 Iteration 9 RMS(Cart)= 0.00458811 RMS(Int)= 0.09383789 Iteration 10 RMS(Cart)= 0.00449874 RMS(Int)= 0.09293423 Iteration 11 RMS(Cart)= 0.00441383 RMS(Int)= 0.09205201 Iteration 12 RMS(Cart)= 0.00433302 RMS(Int)= 0.09119008 Iteration 13 RMS(Cart)= 0.00425590 RMS(Int)= 0.09034740 Iteration 14 RMS(Cart)= 0.00418219 RMS(Int)= 0.08952302 Iteration 15 RMS(Cart)= 0.00411157 RMS(Int)= 0.08871608 Iteration 16 RMS(Cart)= 0.00043459 RMS(Int)= 0.08863113 Iteration 17 RMS(Cart)= 0.00043414 RMS(Int)= 0.08854630 Iteration 18 RMS(Cart)= 0.00043370 RMS(Int)= 0.08846160 Iteration 19 RMS(Cart)= 0.00043326 RMS(Int)= 0.08837702 Iteration 20 RMS(Cart)= 0.00043282 RMS(Int)= 0.08829256 Iteration 21 RMS(Cart)= 0.00043238 RMS(Int)= 0.08820823 Iteration 22 RMS(Cart)= 0.00043194 RMS(Int)= 0.08812402 Iteration 23 RMS(Cart)= 0.00043150 RMS(Int)= 0.08803993 Iteration 24 RMS(Cart)= 0.00043106 RMS(Int)= 0.08795596 Iteration 25 RMS(Cart)= 0.00043062 RMS(Int)= 0.08787212 Iteration 26 RMS(Cart)= 0.00043018 RMS(Int)= 0.08778839 Iteration 27 RMS(Cart)= 0.00042974 RMS(Int)= 0.08770479 Iteration 28 RMS(Cart)= 0.00042930 RMS(Int)= 0.08762131 Iteration 29 RMS(Cart)= 0.00042886 RMS(Int)= 0.08753795 Iteration 30 RMS(Cart)= 0.00042843 RMS(Int)= 0.08745471 Iteration 31 RMS(Cart)= 0.00042799 RMS(Int)= 0.08737159 Iteration 32 RMS(Cart)= 0.00042756 RMS(Int)= 0.08728859 Iteration 33 RMS(Cart)= 0.00042712 RMS(Int)= 0.08720571 Iteration 34 RMS(Cart)= 0.00042669 RMS(Int)= 0.08712295 Iteration 35 RMS(Cart)= 0.00042625 RMS(Int)= 0.08704030 Iteration 36 RMS(Cart)= 0.00042582 RMS(Int)= 0.08695778 Iteration 37 RMS(Cart)= 0.00042538 RMS(Int)= 0.08687538 Iteration 38 RMS(Cart)= 0.00042495 RMS(Int)= 0.08679309 Iteration 39 RMS(Cart)= 0.00042452 RMS(Int)= 0.08671092 Iteration 40 RMS(Cart)= 0.00042409 RMS(Int)= 0.08662887 Iteration 41 RMS(Cart)= 0.00042366 RMS(Int)= 0.08654694 Iteration 42 RMS(Cart)= 0.00042323 RMS(Int)= 0.08646512 Iteration 43 RMS(Cart)= 0.00042280 RMS(Int)= 0.08638343 Iteration 44 RMS(Cart)= 0.00042237 RMS(Int)= 0.08630184 Iteration 45 RMS(Cart)= 0.00042194 RMS(Int)= 0.08622038 Iteration 46 RMS(Cart)= 0.00042151 RMS(Int)= 0.08613903 Iteration 47 RMS(Cart)= 0.00042109 RMS(Int)= 0.08605779 Iteration 48 RMS(Cart)= 0.00042066 RMS(Int)= 0.08597668 Iteration 49 RMS(Cart)= 0.00042023 RMS(Int)= 0.08589567 Iteration 50 RMS(Cart)= 0.00041981 RMS(Int)= 0.08581478 Iteration 51 RMS(Cart)= 0.00041938 RMS(Int)= 0.08573401 Iteration 52 RMS(Cart)= 0.00041896 RMS(Int)= 0.08565335 Iteration 53 RMS(Cart)= 0.00041854 RMS(Int)= 0.08557281 Iteration 54 RMS(Cart)= 0.00041826 RMS(Int)= 0.08549231 Iteration 55 RMS(Cart)= 0.00041804 RMS(Int)= 0.08541182 Iteration 56 RMS(Cart)= 0.00041782 RMS(Int)= 0.08533135 Iteration 57 RMS(Cart)= 0.00041761 RMS(Int)= 0.08525089 Iteration 58 RMS(Cart)= 0.00041740 RMS(Int)= 0.08517045 Iteration 59 RMS(Cart)= 0.00041719 RMS(Int)= 0.08509001 Iteration 60 RMS(Cart)= 0.00041699 RMS(Int)= 0.08500959 Iteration 61 RMS(Cart)= 0.00041679 RMS(Int)= 0.08492918 Iteration 62 RMS(Cart)= 0.00041659 RMS(Int)= 0.08484878 Iteration 63 RMS(Cart)= 0.00041639 RMS(Int)= 0.08476839 Iteration 64 RMS(Cart)= 0.00041619 RMS(Int)= 0.08468801 Iteration 65 RMS(Cart)= 0.00041600 RMS(Int)= 0.08460764 New curvilinear step failed, DQL= 6.22D+00 SP=-1.12D-01. ITry= 7 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02638475 RMS(Int)= 0.09751072 Iteration 2 RMS(Cart)= 0.00541987 RMS(Int)= 0.09637015 Iteration 3 RMS(Cart)= 0.00527649 RMS(Int)= 0.09526722 Iteration 4 RMS(Cart)= 0.00514471 RMS(Int)= 0.09419874 Iteration 5 RMS(Cart)= 0.00502266 RMS(Int)= 0.09316204 Iteration 6 RMS(Cart)= 0.00490894 RMS(Int)= 0.09215479 Iteration 7 RMS(Cart)= 0.00480241 RMS(Int)= 0.09117499 Iteration 8 RMS(Cart)= 0.00470220 RMS(Int)= 0.09022087 Iteration 9 RMS(Cart)= 0.00460758 RMS(Int)= 0.08929086 Iteration 10 RMS(Cart)= 0.00451795 RMS(Int)= 0.08838357 Iteration 11 RMS(Cart)= 0.00443281 RMS(Int)= 0.08749774 Iteration 12 RMS(Cart)= 0.00435173 RMS(Int)= 0.08663223 Iteration 13 RMS(Cart)= 0.00427436 RMS(Int)= 0.08578600 Iteration 14 RMS(Cart)= 0.00420037 RMS(Int)= 0.08495811 Iteration 15 RMS(Cart)= 0.00412950 RMS(Int)= 0.08414769 Iteration 16 RMS(Cart)= 0.00047105 RMS(Int)= 0.08405562 Iteration 17 RMS(Cart)= 0.00047052 RMS(Int)= 0.08396370 Iteration 18 RMS(Cart)= 0.00046999 RMS(Int)= 0.08387192 Iteration 19 RMS(Cart)= 0.00046945 RMS(Int)= 0.08378029 Iteration 20 RMS(Cart)= 0.00046892 RMS(Int)= 0.08368881 Iteration 21 RMS(Cart)= 0.00046839 RMS(Int)= 0.08359747 Iteration 22 RMS(Cart)= 0.00046786 RMS(Int)= 0.08350628 Iteration 23 RMS(Cart)= 0.00046734 RMS(Int)= 0.08341523 Iteration 24 RMS(Cart)= 0.00046681 RMS(Int)= 0.08332433 Iteration 25 RMS(Cart)= 0.00046628 RMS(Int)= 0.08323357 Iteration 26 RMS(Cart)= 0.00046575 RMS(Int)= 0.08314296 Iteration 27 RMS(Cart)= 0.00046523 RMS(Int)= 0.08305249 Iteration 28 RMS(Cart)= 0.00046470 RMS(Int)= 0.08296216 Iteration 29 RMS(Cart)= 0.00046418 RMS(Int)= 0.08287198 Iteration 30 RMS(Cart)= 0.00046365 RMS(Int)= 0.08278194 Iteration 31 RMS(Cart)= 0.00046313 RMS(Int)= 0.08269204 Iteration 32 RMS(Cart)= 0.00046261 RMS(Int)= 0.08260228 Iteration 33 RMS(Cart)= 0.00046209 RMS(Int)= 0.08251267 Iteration 34 RMS(Cart)= 0.00046157 RMS(Int)= 0.08242319 Iteration 35 RMS(Cart)= 0.00046105 RMS(Int)= 0.08233386 Iteration 36 RMS(Cart)= 0.00046067 RMS(Int)= 0.08224457 Iteration 37 RMS(Cart)= 0.00046031 RMS(Int)= 0.08215532 Iteration 38 RMS(Cart)= 0.00045996 RMS(Int)= 0.08206611 Iteration 39 RMS(Cart)= 0.00045960 RMS(Int)= 0.08197693 Iteration 40 RMS(Cart)= 0.00045925 RMS(Int)= 0.08188779 Iteration 41 RMS(Cart)= 0.00045890 RMS(Int)= 0.08179868 Iteration 42 RMS(Cart)= 0.00045856 RMS(Int)= 0.08170961 Iteration 43 RMS(Cart)= 0.00045821 RMS(Int)= 0.08162057 Iteration 44 RMS(Cart)= 0.00045787 RMS(Int)= 0.08153156 Iteration 45 RMS(Cart)= 0.00045754 RMS(Int)= 0.08144259 Iteration 46 RMS(Cart)= 0.00045721 RMS(Int)= 0.08135365 Iteration 47 RMS(Cart)= 0.00045688 RMS(Int)= 0.08126473 Iteration 48 RMS(Cart)= 0.00045655 RMS(Int)= 0.08117585 Iteration 49 RMS(Cart)= 0.00045622 RMS(Int)= 0.08108700 Iteration 50 RMS(Cart)= 0.00045590 RMS(Int)= 0.08099818 Iteration 51 RMS(Cart)= 0.00045558 RMS(Int)= 0.08090939 Iteration 52 RMS(Cart)= 0.00045527 RMS(Int)= 0.08082062 Iteration 53 RMS(Cart)= 0.00045496 RMS(Int)= 0.08073189 Iteration 54 RMS(Cart)= 0.00045465 RMS(Int)= 0.08064318 Iteration 55 RMS(Cart)= 0.00045434 RMS(Int)= 0.08055449 Iteration 56 RMS(Cart)= 0.00045404 RMS(Int)= 0.08046584 Iteration 57 RMS(Cart)= 0.00045374 RMS(Int)= 0.08037720 Iteration 58 RMS(Cart)= 0.00045344 RMS(Int)= 0.08028860 Iteration 59 RMS(Cart)= 0.00045314 RMS(Int)= 0.08020001 Iteration 60 RMS(Cart)= 0.00045285 RMS(Int)= 0.08011145 Iteration 61 RMS(Cart)= 0.00045256 RMS(Int)= 0.08002292 Iteration 62 RMS(Cart)= 0.00045227 RMS(Int)= 0.07993440 Iteration 63 RMS(Cart)= 0.00045199 RMS(Int)= 0.07984591 Iteration 64 RMS(Cart)= 0.00045171 RMS(Int)= 0.07975744 Iteration 65 RMS(Cart)= 0.00045143 RMS(Int)= 0.07966899 Iteration 66 RMS(Cart)= 0.00045115 RMS(Int)= 0.07958056 Iteration 67 RMS(Cart)= 0.00045088 RMS(Int)= 0.07949215 Iteration 68 RMS(Cart)= 0.00045061 RMS(Int)= 0.07940376 Iteration 69 RMS(Cart)= 0.00045034 RMS(Int)= 0.07931539 Iteration 70 RMS(Cart)= 0.00045007 RMS(Int)= 0.07922704 Iteration 71 RMS(Cart)= 0.00044981 RMS(Int)= 0.07913870 Iteration 72 RMS(Cart)= 0.00044955 RMS(Int)= 0.07905039 Iteration 73 RMS(Cart)= 0.00044929 RMS(Int)= 0.07896209 Iteration 74 RMS(Cart)= 0.00044904 RMS(Int)= 0.07887380 Iteration 75 RMS(Cart)= 0.00044878 RMS(Int)= 0.07878553 Iteration 76 RMS(Cart)= 0.00044853 RMS(Int)= 0.07869728 Iteration 77 RMS(Cart)= 0.00044829 RMS(Int)= 0.07860904 Iteration 78 RMS(Cart)= 0.00044804 RMS(Int)= 0.07852081 Iteration 79 RMS(Cart)= 0.00044780 RMS(Int)= 0.07843260 New curvilinear step failed, DQL= 6.23D+00 SP=-1.02D-01. ITry= 8 IFail=1 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02651331 RMS(Int)= 0.09304111 Iteration 2 RMS(Cart)= 0.00544319 RMS(Int)= 0.09189649 Iteration 3 RMS(Cart)= 0.00529962 RMS(Int)= 0.09078949 Iteration 4 RMS(Cart)= 0.00516760 RMS(Int)= 0.08971694 Iteration 5 RMS(Cart)= 0.00504528 RMS(Int)= 0.08867616 Iteration 6 RMS(Cart)= 0.00493125 RMS(Int)= 0.08766486 Iteration 7 RMS(Cart)= 0.00482441 RMS(Int)= 0.08668103 Iteration 8 RMS(Cart)= 0.00472387 RMS(Int)= 0.08572292 Iteration 9 RMS(Cart)= 0.00462891 RMS(Int)= 0.08478896 Iteration 10 RMS(Cart)= 0.00453894 RMS(Int)= 0.08387776 Iteration 11 RMS(Cart)= 0.00445345 RMS(Int)= 0.08298805 Iteration 12 RMS(Cart)= 0.00437204 RMS(Int)= 0.08211871 Iteration 13 RMS(Cart)= 0.00429432 RMS(Int)= 0.08126870 Iteration 14 RMS(Cart)= 0.00421999 RMS(Int)= 0.08043708 Iteration 15 RMS(Cart)= 0.00414878 RMS(Int)= 0.07962297 Iteration 16 RMS(Cart)= 0.00050848 RMS(Int)= 0.07952360 Iteration 17 RMS(Cart)= 0.00050784 RMS(Int)= 0.07942440 Iteration 18 RMS(Cart)= 0.00050721 RMS(Int)= 0.07932537 Iteration 19 RMS(Cart)= 0.00050657 RMS(Int)= 0.07922652 Iteration 20 RMS(Cart)= 0.00050598 RMS(Int)= 0.07912780 Iteration 21 RMS(Cart)= 0.00050544 RMS(Int)= 0.07902914 Iteration 22 RMS(Cart)= 0.00050490 RMS(Int)= 0.07893054 Iteration 23 RMS(Cart)= 0.00050437 RMS(Int)= 0.07883202 Iteration 24 RMS(Cart)= 0.00050384 RMS(Int)= 0.07873356 Iteration 25 RMS(Cart)= 0.00050332 RMS(Int)= 0.07863516 Iteration 26 RMS(Cart)= 0.00050280 RMS(Int)= 0.07853682 Iteration 27 RMS(Cart)= 0.00050229 RMS(Int)= 0.07843855 Iteration 28 RMS(Cart)= 0.00050178 RMS(Int)= 0.07834034 Iteration 29 RMS(Cart)= 0.00050127 RMS(Int)= 0.07824218 Iteration 30 RMS(Cart)= 0.00050077 RMS(Int)= 0.07814409 Iteration 31 RMS(Cart)= 0.00050027 RMS(Int)= 0.07804606 Iteration 32 RMS(Cart)= 0.00049977 RMS(Int)= 0.07794809 Iteration 33 RMS(Cart)= 0.00049928 RMS(Int)= 0.07785017 Iteration 34 RMS(Cart)= 0.00049880 RMS(Int)= 0.07775231 Iteration 35 RMS(Cart)= 0.00049832 RMS(Int)= 0.07765450 Iteration 36 RMS(Cart)= 0.00049784 RMS(Int)= 0.07755675 Iteration 37 RMS(Cart)= 0.00049736 RMS(Int)= 0.07745906 Iteration 38 RMS(Cart)= 0.00049689 RMS(Int)= 0.07736141 Iteration 39 RMS(Cart)= 0.00049643 RMS(Int)= 0.07726382 Iteration 40 RMS(Cart)= 0.00049596 RMS(Int)= 0.07716629 Iteration 41 RMS(Cart)= 0.00049551 RMS(Int)= 0.07706880 Iteration 42 RMS(Cart)= 0.00049505 RMS(Int)= 0.07697137 Iteration 43 RMS(Cart)= 0.00049460 RMS(Int)= 0.07687398 Iteration 44 RMS(Cart)= 0.00049415 RMS(Int)= 0.07677664 Iteration 45 RMS(Cart)= 0.00049371 RMS(Int)= 0.07667935 Iteration 46 RMS(Cart)= 0.00049327 RMS(Int)= 0.07658211 Iteration 47 RMS(Cart)= 0.00049283 RMS(Int)= 0.07648492 Iteration 48 RMS(Cart)= 0.00049240 RMS(Int)= 0.07638777 Iteration 49 RMS(Cart)= 0.00049197 RMS(Int)= 0.07629067 Iteration 50 RMS(Cart)= 0.00049155 RMS(Int)= 0.07619361 Iteration 51 RMS(Cart)= 0.00049113 RMS(Int)= 0.07609659 Iteration 52 RMS(Cart)= 0.00049071 RMS(Int)= 0.07599962 Iteration 53 RMS(Cart)= 0.00049029 RMS(Int)= 0.07590269 Iteration 54 RMS(Cart)= 0.00048988 RMS(Int)= 0.07580580 Iteration 55 RMS(Cart)= 0.00048947 RMS(Int)= 0.07570896 Iteration 56 RMS(Cart)= 0.00048907 RMS(Int)= 0.07561215 Iteration 57 RMS(Cart)= 0.00048867 RMS(Int)= 0.07551539 Iteration 58 RMS(Cart)= 0.00048827 RMS(Int)= 0.07541866 Iteration 59 RMS(Cart)= 0.00048788 RMS(Int)= 0.07532197 Iteration 60 RMS(Cart)= 0.00048749 RMS(Int)= 0.07522532 Iteration 61 RMS(Cart)= 0.00048710 RMS(Int)= 0.07512871 Iteration 62 RMS(Cart)= 0.00048672 RMS(Int)= 0.07503213 Iteration 63 RMS(Cart)= 0.00048634 RMS(Int)= 0.07493559 Iteration 64 RMS(Cart)= 0.00048596 RMS(Int)= 0.07483909 Iteration 65 RMS(Cart)= 0.00048559 RMS(Int)= 0.07474261 Iteration 66 RMS(Cart)= 0.00048522 RMS(Int)= 0.07464618 Iteration 67 RMS(Cart)= 0.00048485 RMS(Int)= 0.07454977 Iteration 68 RMS(Cart)= 0.00048449 RMS(Int)= 0.07445340 Iteration 69 RMS(Cart)= 0.00048412 RMS(Int)= 0.07435706 Iteration 70 RMS(Cart)= 0.00048377 RMS(Int)= 0.07426075 Iteration 71 RMS(Cart)= 0.00048341 RMS(Int)= 0.07416447 Iteration 72 RMS(Cart)= 0.00048306 RMS(Int)= 0.07406822 Iteration 73 RMS(Cart)= 0.00048271 RMS(Int)= 0.07397200 Iteration 74 RMS(Cart)= 0.00048237 RMS(Int)= 0.07387581 Iteration 75 RMS(Cart)= 0.00048203 RMS(Int)= 0.07377965 Iteration 76 RMS(Cart)= 0.00048169 RMS(Int)= 0.07368351 Iteration 77 RMS(Cart)= 0.00048135 RMS(Int)= 0.07358741 Iteration 78 RMS(Cart)= 0.00048102 RMS(Int)= 0.07349132 Iteration 79 RMS(Cart)= 0.00048069 RMS(Int)= 0.07339527 Iteration 80 RMS(Cart)= 0.00048036 RMS(Int)= 0.07329924 Iteration 81 RMS(Cart)= 0.00048004 RMS(Int)= 0.07320323 Iteration 82 RMS(Cart)= 0.00047971 RMS(Int)= 0.07310725 Iteration 83 RMS(Cart)= 0.00047940 RMS(Int)= 0.07301129 Iteration 84 RMS(Cart)= 0.00047908 RMS(Int)= 0.07291535 Iteration 85 RMS(Cart)= 0.00047877 RMS(Int)= 0.07281943 Iteration 86 RMS(Cart)= 0.00047846 RMS(Int)= 0.07272354 Iteration 87 RMS(Cart)= 0.00047815 RMS(Int)= 0.07262767 Iteration 88 RMS(Cart)= 0.00047785 RMS(Int)= 0.07253182 Iteration 89 RMS(Cart)= 0.00047755 RMS(Int)= 0.07243598 Iteration 90 RMS(Cart)= 0.00047725 RMS(Int)= 0.07234017 Iteration 91 RMS(Cart)= 0.00047695 RMS(Int)= 0.07224438 Iteration 92 RMS(Cart)= 0.00047666 RMS(Int)= 0.07214860 New curvilinear step failed, DQL= 6.23D+00 SP=-9.09D-02. ITry= 9 IFail=1 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02665202 RMS(Int)= 0.08862693 Iteration 2 RMS(Cart)= 0.00546936 RMS(Int)= 0.08747785 Iteration 3 RMS(Cart)= 0.00532542 RMS(Int)= 0.08636639 Iteration 4 RMS(Cart)= 0.00519299 RMS(Int)= 0.08528942 Iteration 5 RMS(Cart)= 0.00507024 RMS(Int)= 0.08424426 Iteration 6 RMS(Cart)= 0.00495577 RMS(Int)= 0.08322862 Iteration 7 RMS(Cart)= 0.00484848 RMS(Int)= 0.08224050 Iteration 8 RMS(Cart)= 0.00474749 RMS(Int)= 0.08127815 Iteration 9 RMS(Cart)= 0.00465209 RMS(Int)= 0.08034001 Iteration 10 RMS(Cart)= 0.00456167 RMS(Int)= 0.07942468 Iteration 11 RMS(Cart)= 0.00447575 RMS(Int)= 0.07853091 Iteration 12 RMS(Cart)= 0.00439391 RMS(Int)= 0.07765756 Iteration 13 RMS(Cart)= 0.00431577 RMS(Int)= 0.07680361 Iteration 14 RMS(Cart)= 0.00424104 RMS(Int)= 0.07596810 Iteration 15 RMS(Cart)= 0.00416087 RMS(Int)= 0.07515020 Iteration 16 RMS(Cart)= 0.00054711 RMS(Int)= 0.07504232 Iteration 17 RMS(Cart)= 0.00054641 RMS(Int)= 0.07493453 Iteration 18 RMS(Cart)= 0.00054571 RMS(Int)= 0.07482683 Iteration 19 RMS(Cart)= 0.00054501 RMS(Int)= 0.07471923 Iteration 20 RMS(Cart)= 0.00054433 RMS(Int)= 0.07461171 Iteration 21 RMS(Cart)= 0.00054365 RMS(Int)= 0.07450429 Iteration 22 RMS(Cart)= 0.00054297 RMS(Int)= 0.07439696 Iteration 23 RMS(Cart)= 0.00054230 RMS(Int)= 0.07428971 Iteration 24 RMS(Cart)= 0.00054163 RMS(Int)= 0.07418255 Iteration 25 RMS(Cart)= 0.00054097 RMS(Int)= 0.07407547 Iteration 26 RMS(Cart)= 0.00054032 RMS(Int)= 0.07396848 Iteration 27 RMS(Cart)= 0.00053967 RMS(Int)= 0.07386158 Iteration 28 RMS(Cart)= 0.00053903 RMS(Int)= 0.07375475 Iteration 29 RMS(Cart)= 0.00053839 RMS(Int)= 0.07364801 Iteration 30 RMS(Cart)= 0.00053775 RMS(Int)= 0.07354135 Iteration 31 RMS(Cart)= 0.00053712 RMS(Int)= 0.07343477 Iteration 32 RMS(Cart)= 0.00053650 RMS(Int)= 0.07332826 Iteration 33 RMS(Cart)= 0.00053588 RMS(Int)= 0.07322184 Iteration 34 RMS(Cart)= 0.00053526 RMS(Int)= 0.07311549 Iteration 35 RMS(Cart)= 0.00053466 RMS(Int)= 0.07300922 Iteration 36 RMS(Cart)= 0.00053405 RMS(Int)= 0.07290302 Iteration 37 RMS(Cart)= 0.00053345 RMS(Int)= 0.07279689 Iteration 38 RMS(Cart)= 0.00053286 RMS(Int)= 0.07269084 Iteration 39 RMS(Cart)= 0.00053227 RMS(Int)= 0.07258486 Iteration 40 RMS(Cart)= 0.00053168 RMS(Int)= 0.07247896 Iteration 41 RMS(Cart)= 0.00053110 RMS(Int)= 0.07237312 Iteration 42 RMS(Cart)= 0.00053052 RMS(Int)= 0.07226735 Iteration 43 RMS(Cart)= 0.00052995 RMS(Int)= 0.07216165 Iteration 44 RMS(Cart)= 0.00052938 RMS(Int)= 0.07205602 Iteration 45 RMS(Cart)= 0.00052882 RMS(Int)= 0.07195046 Iteration 46 RMS(Cart)= 0.00052826 RMS(Int)= 0.07184496 Iteration 47 RMS(Cart)= 0.00052771 RMS(Int)= 0.07173952 Iteration 48 RMS(Cart)= 0.00052716 RMS(Int)= 0.07163415 Iteration 49 RMS(Cart)= 0.00052662 RMS(Int)= 0.07152885 Iteration 50 RMS(Cart)= 0.00052608 RMS(Int)= 0.07142360 Iteration 51 RMS(Cart)= 0.00052554 RMS(Int)= 0.07131842 Iteration 52 RMS(Cart)= 0.00052501 RMS(Int)= 0.07121330 Iteration 53 RMS(Cart)= 0.00052448 RMS(Int)= 0.07110824 Iteration 54 RMS(Cart)= 0.00052396 RMS(Int)= 0.07100323 Iteration 55 RMS(Cart)= 0.00052344 RMS(Int)= 0.07089829 Iteration 56 RMS(Cart)= 0.00052293 RMS(Int)= 0.07079340 Iteration 57 RMS(Cart)= 0.00052242 RMS(Int)= 0.07068857 Iteration 58 RMS(Cart)= 0.00052191 RMS(Int)= 0.07058380 Iteration 59 RMS(Cart)= 0.00052141 RMS(Int)= 0.07047908 Iteration 60 RMS(Cart)= 0.00052091 RMS(Int)= 0.07037441 Iteration 61 RMS(Cart)= 0.00052041 RMS(Int)= 0.07026980 Iteration 62 RMS(Cart)= 0.00051992 RMS(Int)= 0.07016524 Iteration 63 RMS(Cart)= 0.00051944 RMS(Int)= 0.07006073 Iteration 64 RMS(Cart)= 0.00051896 RMS(Int)= 0.06995627 Iteration 65 RMS(Cart)= 0.00051848 RMS(Int)= 0.06985187 Iteration 66 RMS(Cart)= 0.00051800 RMS(Int)= 0.06974751 Iteration 67 RMS(Cart)= 0.00051753 RMS(Int)= 0.06964320 Iteration 68 RMS(Cart)= 0.00051707 RMS(Int)= 0.06953894 Iteration 69 RMS(Cart)= 0.00051660 RMS(Int)= 0.06943473 Iteration 70 RMS(Cart)= 0.00051614 RMS(Int)= 0.06933056 Iteration 71 RMS(Cart)= 0.00051569 RMS(Int)= 0.06922644 Iteration 72 RMS(Cart)= 0.00051524 RMS(Int)= 0.06912236 Iteration 73 RMS(Cart)= 0.00051479 RMS(Int)= 0.06901833 Iteration 74 RMS(Cart)= 0.00051435 RMS(Int)= 0.06891434 Iteration 75 RMS(Cart)= 0.00051391 RMS(Int)= 0.06881039 Iteration 76 RMS(Cart)= 0.00051347 RMS(Int)= 0.06870649 Iteration 77 RMS(Cart)= 0.00051304 RMS(Int)= 0.06860263 Iteration 78 RMS(Cart)= 0.00051261 RMS(Int)= 0.06849880 Iteration 79 RMS(Cart)= 0.00051218 RMS(Int)= 0.06839502 Iteration 80 RMS(Cart)= 0.00051176 RMS(Int)= 0.06829128 Iteration 81 RMS(Cart)= 0.00051134 RMS(Int)= 0.06818757 Iteration 82 RMS(Cart)= 0.00051092 RMS(Int)= 0.06808390 Iteration 83 RMS(Cart)= 0.00051051 RMS(Int)= 0.06798027 Iteration 84 RMS(Cart)= 0.00051010 RMS(Int)= 0.06787668 Iteration 85 RMS(Cart)= 0.00050969 RMS(Int)= 0.06777312 Iteration 86 RMS(Cart)= 0.00050930 RMS(Int)= 0.06766960 Iteration 87 RMS(Cart)= 0.00050890 RMS(Int)= 0.06756611 Iteration 88 RMS(Cart)= 0.00050850 RMS(Int)= 0.06746265 Iteration 89 RMS(Cart)= 0.00050811 RMS(Int)= 0.06735923 Iteration 90 RMS(Cart)= 0.00050772 RMS(Int)= 0.06725584 Iteration 91 RMS(Cart)= 0.00050734 RMS(Int)= 0.06715248 Iteration 92 RMS(Cart)= 0.00050695 RMS(Int)= 0.06704915 Iteration 93 RMS(Cart)= 0.00050658 RMS(Int)= 0.06694586 Iteration 94 RMS(Cart)= 0.00050620 RMS(Int)= 0.06684259 Iteration 95 RMS(Cart)= 0.00050583 RMS(Int)= 0.06673935 Iteration 96 RMS(Cart)= 0.00050546 RMS(Int)= 0.06663614 Iteration 97 RMS(Cart)= 0.00050509 RMS(Int)= 0.06653295 Iteration 98 RMS(Cart)= 0.00050473 RMS(Int)= 0.06642980 Iteration 99 RMS(Cart)= 0.00050437 RMS(Int)= 0.06632667 Iteration100 RMS(Cart)= 0.00050401 RMS(Int)= 0.06622356 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.10506788 RMS(Int)= 0.10864270 XScale= 4.94910713 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.10552401 RMS(Int)= 0.08571934 XScale= 2.24595209 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.10752209 RMS(Int)= 0.63125591 XScale= 0.21108637 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.06451326 RMS(Int)= 0.55188107 XScale= 0.24166706 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.01290265 RMS(Int)= 0.08412080 XScale= 2.06824291 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.01293847 RMS(Int)= 0.08364596 XScale= 1.88365283 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.01297187 RMS(Int)= 0.08629941 XScale= 1.65758844 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.01299335 RMS(Int)= 0.11624136 XScale= 1.12692014 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.01295331 RMS(Int)= 0.58928907 XScale= 0.23335022 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.01088078 RMS(Int)= 0.59179415 XScale= 0.23238777 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00217616 RMS(Int)= 0.13328044 XScale= 0.97711498 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00043523 RMS(Int)= 0.11791719 XScale= 1.10940214 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00043522 RMS(Int)= 0.11988275 XScale= 1.08980649 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00043522 RMS(Int)= 0.12224573 XScale= 1.06744948 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00043521 RMS(Int)= 0.12518436 XScale= 1.04124433 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00043521 RMS(Int)= 0.12902364 XScale= 1.00930704 RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00043523 RMS(Int)= 0.13444735 XScale= 0.96792729 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00043175 RMS(Int)= 0.13438954 XScale= 0.96834730 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00008635 RMS(Int)= 0.12987043 XScale= 1.00256384 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00008635 RMS(Int)= 0.13077552 XScale= 0.99547367 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00008632 RMS(Int)= 0.13077522 XScale= 0.99547604 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.13004364 XScale= 1.00119720 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.13021916 XScale= 0.99981683 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.13039706 XScale= 0.99842241 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.13039703 XScale= 0.99842260 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.13025443 XScale= 0.99954001 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.13028979 XScale= 0.99926264 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.13032524 XScale= 0.99898470 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.13032524 XScale= 0.99898471 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.13029687 XScale= 0.99920713 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.13030395 XScale= 0.99915160 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.13031103 XScale= 0.99909605 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.13031812 XScale= 0.99904048 RedQX1 iteration 14 Try 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.13032522 XScale= 0.99898489 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.13032522 XScale= 0.99898489 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.13031954 XScale= 0.99902937 RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.13032096 XScale= 0.99901825 RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.13032238 XScale= 0.99900713 RedQX1 iteration 16 Try 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.13032380 XScale= 0.99899601 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.13032380 XScale= 0.99899601 RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.13032266 XScale= 0.99900491 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71944 0.00204 -0.00761 0.00900 0.08998 2.80941 R2 2.86453 -0.00052 0.00391 -0.00164 0.00852 2.87304 R3 2.06763 -0.00010 -0.00192 -0.00056 0.06986 2.13748 R4 2.07333 -0.00088 0.00378 -0.00369 0.08825 2.16158 R5 2.60486 -0.00562 0.01036 -0.00703 0.00299 2.60785 R6 2.46370 0.00082 -0.00018 0.00614 0.00449 2.46819 R7 2.61214 -0.00264 -0.03158 -0.01058 -0.01519 2.59695 R8 2.49054 0.00145 -0.01216 0.00290 0.01042 2.50096 R9 2.61911 -0.00163 0.03065 0.00230 0.02130 2.64040 R10 2.06151 -0.00088 -0.00223 -0.00387 0.00440 2.06591 R11 2.75147 0.00014 0.00941 0.00191 0.02867 2.78014 R12 2.74395 -0.00018 0.00967 0.00042 0.01238 2.75633 R13 2.06032 -0.00007 0.00082 -0.00020 0.00846 2.06878 R14 2.06209 0.00012 -0.00231 0.00030 0.01094 2.07303 R15 2.07792 -0.00019 0.00357 -0.00036 0.01986 2.09778 R16 2.06063 -0.00019 -0.00292 -0.00088 0.00650 2.06712 R17 2.07905 -0.00021 0.00425 -0.00047 0.00864 2.08769 R18 2.05950 0.00014 -0.00248 0.00039 0.00191 2.06141 R19 1.82259 0.00176 0.00477 0.00408 0.06721 1.88980 R20 2.06312 0.00011 0.00033 0.00045 0.06403 2.12714 R21 2.06225 0.00011 -0.00073 0.00045 0.07147 2.13372 R22 2.06202 0.00005 0.00013 0.00021 0.08413 2.14615 A1 1.87752 0.00010 0.00426 0.00187 -0.01981 1.85772 A2 1.91402 -0.00056 0.00148 -0.00954 0.01729 1.93131 A3 1.92764 -0.00028 0.00110 0.00352 0.00880 1.93644 A4 1.93821 0.00044 0.00472 0.00135 -0.01444 1.92377 A5 1.90622 0.00109 -0.00567 0.01323 0.00947 1.91569 A6 1.90035 -0.00078 -0.00575 -0.01008 -0.00148 1.89887 A7 2.08578 -0.00673 -0.02045 -0.02240 -0.04157 2.04422 A8 2.12434 0.00278 0.00060 0.00918 0.00346 2.12781 A9 2.03223 -0.00520 -0.00184 -0.01236 -0.00647 2.02576 A10 2.12538 0.00250 0.00042 0.00477 0.00333 2.12872 A11 2.98409 0.00040 0.26035 0.05304 0.15643 3.14052 A12 2.22001 0.00038 -0.00573 0.00170 -0.00121 2.21880 A13 2.10149 -0.00115 0.01022 -0.00726 0.00527 2.10676 A14 1.96169 0.00077 -0.00428 0.00555 -0.00406 1.95762 A15 2.04947 -0.00023 -0.03135 -0.00144 -0.01359 2.03588 A16 2.05268 -0.00011 -0.00351 0.00151 -0.00463 2.04805 A17 2.01270 0.00039 -0.01865 0.00321 -0.00933 2.00338 A18 1.91517 -0.00013 0.00410 -0.00134 -0.00371 1.91146 A19 1.91565 0.00016 -0.01576 0.00042 0.00078 1.91644 A20 1.96205 -0.00044 0.01268 -0.00242 0.00328 1.96533 A21 1.89142 0.00000 -0.00451 -0.00013 -0.00906 1.88237 A22 1.88799 0.00029 0.00331 0.00255 0.01071 1.89870 A23 1.88999 0.00013 -0.00010 0.00104 -0.00241 1.88758 A24 1.91678 -0.00011 -0.00039 -0.00172 -0.00227 1.91451 A25 1.95407 0.00009 -0.00289 0.00245 0.00323 1.95730 A26 1.90844 -0.00011 -0.00622 -0.00288 -0.00745 1.90099 A27 1.88253 0.00033 0.00415 0.00547 0.00415 1.88668 A28 1.90327 -0.00018 0.00660 -0.00284 0.00497 1.90824 A29 1.89797 -0.00003 -0.00079 -0.00052 -0.00239 1.89558 A30 1.92251 -0.00066 -0.01458 -0.00565 -0.04079 1.88172 A31 1.91372 0.00002 -0.00001 0.00024 -0.02332 1.89040 A32 1.93297 -0.00005 -0.00595 -0.00113 -0.02035 1.91262 A33 1.93148 0.00035 0.00199 0.00385 0.00771 1.93919 A34 1.89309 -0.00007 0.00103 -0.00161 0.02181 1.91491 A35 1.89468 -0.00014 0.00227 -0.00071 0.00888 1.90356 A36 1.89703 -0.00012 0.00082 -0.00075 0.00603 1.90306 D1 -2.97159 0.00029 0.05675 -0.00277 0.02413 -2.94746 D2 -0.86176 0.00055 0.06589 -0.00557 0.00457 -0.85719 D3 1.23263 -0.00094 0.06041 -0.02192 0.01972 1.25235 D4 -3.12710 -0.00017 0.01111 -0.00582 0.00280 -3.12430 D5 -1.03854 -0.00028 0.00865 -0.00837 0.00279 -1.03575 D6 1.06650 -0.00023 0.00706 -0.00751 0.00194 1.06843 D7 1.06152 0.00019 0.00388 0.00388 0.00221 1.06373 D8 -3.13311 0.00009 0.00142 0.00132 0.00220 -3.13091 D9 -1.02807 0.00013 -0.00016 0.00219 0.00135 -1.02672 D10 -1.03449 0.00017 0.01173 0.00699 0.00703 -1.02746 D11 1.05407 0.00007 0.00926 0.00443 0.00702 1.06108 D12 -3.12408 0.00012 0.00768 0.00530 0.00616 -3.11792 D13 2.45884 -0.00318 -0.35820 -0.18886 -0.26281 2.19604 D14 -0.73519 -0.00157 -0.37773 -0.15470 -0.25520 -0.99039 D15 2.46923 0.00004 -0.02145 -0.01594 0.52674 2.99597 D16 -0.61712 -0.00144 -0.00083 -0.05143 0.51898 -0.09814 D17 -0.20306 -0.00210 -0.36349 -0.30170 -0.32295 -0.52601 D18 2.88606 -0.00048 -0.38303 -0.26738 -0.31534 2.57072 D19 2.07659 -0.00086 -0.08491 -0.04931 -0.60961 1.46697 D20 -1.06446 -0.00040 -0.11622 -0.01004 -0.60536 -1.66983 D21 2.65047 0.00035 -0.06672 0.02319 -0.02132 2.62914 D22 0.12670 0.00011 0.03222 0.01670 0.02486 0.15155 D23 -0.49163 -0.00009 -0.03739 -0.01345 -0.02527 -0.51690 D24 -3.01540 -0.00033 0.06155 -0.01994 0.02091 -2.99449 D25 0.62361 0.00012 0.14915 0.00908 0.08039 0.70400 D26 2.70032 0.00014 0.13649 0.00836 0.06756 2.76788 D27 -1.47819 0.00013 0.13392 0.00838 0.06721 -1.41098 D28 -3.12186 0.00019 0.05738 0.01488 0.03708 -3.08478 D29 -1.04515 0.00021 0.04472 0.01416 0.02424 -1.02091 D30 1.05952 0.00020 0.04215 0.01418 0.02390 1.08342 D31 -0.89654 -0.00014 0.00011 0.00900 0.00576 -0.89077 D32 1.19427 0.00027 0.00320 0.01632 0.01155 1.20582 D33 -2.98431 0.00021 -0.00391 0.01530 0.00560 -2.97871 D34 2.85010 -0.00016 0.10120 0.00425 0.05262 2.90272 D35 -1.34228 0.00024 0.10428 0.01156 0.05841 -1.28387 D36 0.76232 0.00019 0.09717 0.01055 0.05246 0.81478 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.740315 0.001800 NO RMS Displacement 0.264426 0.001200 NO Predicted change in Energy=-1.745811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475830 0.573750 -0.333251 2 8 0 1.361435 -0.437089 0.302453 3 6 0 2.405919 -0.924606 -0.456373 4 6 0 3.641432 -0.889110 -0.034272 5 6 0 4.893750 -0.853939 0.392323 6 7 0 5.901054 0.021949 -0.020523 7 6 0 6.941651 0.343903 0.968361 8 1 0 7.208303 -0.559600 1.526086 9 1 0 7.843432 0.701252 0.456008 10 1 0 6.619627 1.125927 1.687425 11 6 0 5.511534 1.132675 -0.881943 12 1 0 4.928968 0.756388 -1.727868 13 1 0 4.897187 1.878954 -0.347024 14 1 0 6.411499 1.624564 -1.253514 15 1 0 5.246642 -1.562101 1.146730 16 8 0 2.063510 -1.498596 -1.657139 17 1 0 1.151117 -1.895648 -1.557312 18 6 0 -0.394684 1.141671 0.776312 19 1 0 -1.092920 1.900376 0.324774 20 1 0 -0.992011 0.309918 1.252008 21 1 0 0.236871 1.646968 1.573564 22 1 0 1.087810 1.396813 -0.810173 23 1 0 -0.183817 0.093275 -1.134761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.486678 0.000000 3 C 2.446523 1.380013 0.000000 4 C 3.500055 2.348637 1.306109 0.000000 5 C 4.699231 3.557962 2.629559 1.323450 0.000000 6 N 5.462174 4.574185 3.647177 2.436413 1.397241 7 C 6.599534 5.673816 4.920553 3.662927 2.441422 8 H 7.075861 5.974793 5.208288 3.907155 2.594072 9 H 7.410853 6.582984 5.748251 4.519560 3.335160 10 H 6.491092 5.657716 5.153241 3.986761 2.928448 11 C 5.096251 4.592415 3.749447 2.881569 2.439682 12 H 4.669984 4.274796 3.287585 2.689550 2.662631 13 H 4.610005 4.276379 3.752109 3.055637 2.831140 14 H 6.097807 5.672265 4.814391 3.934256 3.339958 15 H 5.432573 4.131984 3.323559 2.103421 1.093231 16 O 2.927119 2.336601 1.374244 2.344143 3.553327 17 H 2.837651 2.372837 1.931196 3.087789 4.346670 18 C 1.520348 2.408522 3.692207 4.590354 5.665460 19 H 2.157292 3.389410 4.564273 5.506745 6.590223 20 H 2.176514 2.645445 3.998568 4.955903 6.061007 21 H 2.201101 2.687687 3.929174 4.539589 5.416308 22 H 1.131108 2.162407 2.692874 3.514037 4.582255 23 H 1.143857 2.175930 2.864092 4.099840 5.386176 6 7 8 9 10 6 N 0.000000 7 C 1.471185 0.000000 8 H 2.106916 1.094751 0.000000 9 H 2.112194 1.097001 1.771497 0.000000 10 H 2.156896 1.110096 1.792644 1.787298 0.000000 11 C 1.458589 2.467999 3.397267 2.722864 2.798137 12 H 2.097470 3.389791 4.185142 3.642315 3.828722 13 H 2.136076 2.875143 3.846602 3.272950 2.769988 14 H 2.085472 2.618755 3.623761 2.413587 2.990163 15 H 2.073631 2.556896 2.235404 3.513285 3.066420 16 O 4.440418 5.838176 6.122379 6.535458 6.231567 17 H 5.347972 6.702604 6.926895 7.455496 7.040088 18 C 6.443993 7.382081 7.826998 8.256095 7.073255 19 H 7.250062 8.209211 8.740992 9.017400 7.870196 20 H 7.015455 7.938803 8.250838 8.879854 7.667627 21 H 6.104488 6.856991 7.312460 7.746166 6.405001 22 H 5.067654 6.207999 6.837112 6.908361 6.075556 23 H 6.186459 7.433587 7.883514 8.205906 7.437604 11 12 13 14 15 11 C 0.000000 12 H 1.093875 0.000000 13 H 1.104760 1.779858 0.000000 14 H 1.090851 1.782313 1.783137 0.000000 15 H 3.383415 3.706699 3.767530 4.156066 0.000000 16 O 4.406062 3.647027 4.599345 5.368616 4.242409 17 H 5.351644 4.618933 5.453940 6.336860 4.918986 18 C 6.134599 5.895814 5.459796 7.118813 6.266750 19 H 6.757540 6.464146 6.027699 7.673550 7.270104 20 H 6.893966 6.643567 6.300907 7.925774 6.514317 21 H 5.840898 5.805891 5.045892 6.791090 5.964740 22 H 4.432184 4.000850 3.867599 5.346970 5.466308 23 H 5.794936 5.189611 5.442957 6.771789 6.118444 16 17 18 19 20 16 O 0.000000 17 H 1.000039 0.000000 18 C 4.351484 4.130448 0.000000 19 H 5.044209 4.794554 1.125635 0.000000 20 H 4.590214 4.165309 1.129114 1.843774 0.000000 21 H 4.865042 4.815429 1.135693 1.841748 1.844248 22 H 3.170605 3.376762 2.186280 2.509435 3.124034 23 H 2.803107 2.432367 2.189931 2.494459 2.529185 21 22 23 21 H 0.000000 22 H 2.543400 0.000000 23 H 3.150550 1.849757 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771925 -0.485692 -0.443040 2 8 0 1.861180 0.037299 0.609211 3 6 0 0.858129 0.894174 0.204129 4 6 0 -0.396949 0.671750 0.489133 5 6 0 -1.669033 0.447660 0.777417 6 7 0 -2.659186 -0.025219 -0.087606 7 6 0 -3.749165 -0.804300 0.520148 8 1 0 -4.038421 -0.347675 1.472148 9 1 0 -4.626297 -0.792837 -0.138577 10 1 0 -3.467240 -1.862450 0.702225 11 6 0 -2.233244 -0.491984 -1.402211 12 1 0 -1.607528 0.268428 -1.878463 13 1 0 -1.650049 -1.428387 -1.342828 14 1 0 -3.116239 -0.670250 -2.017433 15 1 0 -2.055183 0.635864 1.782714 16 8 0 1.262598 2.022156 -0.468633 17 1 0 2.170978 2.270075 -0.131795 18 6 0 3.583424 -1.596841 0.203702 19 1 0 4.299220 -2.004503 -0.563438 20 1 0 4.160766 -1.182383 1.081084 21 1 0 2.910521 -2.436711 0.566496 22 1 0 2.180055 -0.891757 -1.317230 23 1 0 3.472968 0.334899 -0.821958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2893765 0.5589453 0.5125420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.3607925513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.20D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.46D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.000764 0.000701 0.005513 Ang= 0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10558128. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1642 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1667 554. Error on total polarization charges = 0.01478 SCF Done: E(RB3LYP) = -479.840666432 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425721 -0.001629056 -0.012535110 2 8 -0.008544389 0.010072670 -0.016473708 3 6 0.004619529 0.001444883 0.006901771 4 6 0.006508885 0.003218528 0.002058215 5 6 -0.000562098 0.003758596 0.000103964 6 7 -0.000262443 0.001456026 0.004051892 7 6 -0.002499070 0.000721637 -0.000970907 8 1 -0.001506889 0.002550500 -0.001017145 9 1 -0.003879948 -0.000962136 0.000755637 10 1 0.001218665 -0.005231294 -0.004292963 11 6 -0.001436197 -0.001333271 0.002412951 12 1 0.001681336 0.000766409 0.001740886 13 1 0.001694937 -0.002153014 -0.001443091 14 1 -0.000703711 -0.000267622 -0.000492895 15 1 -0.001955313 0.000158721 -0.003343344 16 8 -0.030701963 -0.010351891 0.002948250 17 1 0.024556773 0.010064692 -0.003839910 18 6 -0.004946740 0.003817491 0.011328037 19 1 0.010715022 -0.013396414 0.010452316 20 1 0.009898792 0.018317816 -0.007937714 21 1 -0.014796240 -0.011198694 -0.017834848 22 1 -0.007889361 -0.019520448 0.008483578 23 1 0.019216145 0.009695870 0.018944137 ------------------------------------------------------------------- Cartesian Forces: Max 0.030701963 RMS 0.009116466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028427302 RMS 0.007094542 Search for a local minimum. Step number 22 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 21 DE= 5.66D-03 DEPred=-1.75D-02 R=-3.24D-01 Trust test=-3.24D-01 RLast= 1.31D+00 DXMaxT set to 5.02D-01 ITU= -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00291 0.00472 0.00583 0.00728 Eigenvalues --- 0.01055 0.01185 0.01676 0.02395 0.02994 Eigenvalues --- 0.05641 0.05788 0.05935 0.06024 0.06048 Eigenvalues --- 0.07231 0.07290 0.07491 0.07654 0.07809 Eigenvalues --- 0.11087 0.11110 0.13870 0.14999 0.15953 Eigenvalues --- 0.15979 0.15997 0.16000 0.16007 0.16024 Eigenvalues --- 0.16095 0.16188 0.16217 0.16600 0.20735 Eigenvalues --- 0.21630 0.22020 0.22311 0.24735 0.27433 Eigenvalues --- 0.30731 0.33839 0.34254 0.34286 0.34570 Eigenvalues --- 0.34574 0.34608 0.34618 0.34663 0.34989 Eigenvalues --- 0.35026 0.35045 0.35579 0.37029 0.37415 Eigenvalues --- 0.37677 0.40316 0.43765 0.49097 0.52135 Eigenvalues --- 0.57272 0.61779 0.84971 RFO step: Lambda=-3.44469227D-03 EMin= 6.80523728D-04 Quartic linear search produced a step of -0.83542. Iteration 1 RMS(Cart)= 0.01228000 RMS(Int)= 0.53449457 Iteration 2 RMS(Cart)= 0.00524195 RMS(Int)= 0.51672945 New curvilinear step failed, DQL= 6.28D+00 SP=-7.63D-01. ITry= 1 IFail=1 DXMaxC= 4.85D-02 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00912071 RMS(Int)= 0.53526660 Iteration 2 RMS(Cart)= 0.00389432 RMS(Int)= 0.50439708 New curvilinear step failed, DQL= 6.28D+00 SP=-8.17D-01. ITry= 2 IFail=1 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00611223 RMS(Int)= 0.53459044 Iteration 2 RMS(Cart)= 0.00272740 RMS(Int)= 0.10329371 Iteration 3 RMS(Cart)= 0.00345987 RMS(Int)= 0.54706371 Iteration 4 RMS(Cart)= 0.00234366 RMS(Int)= 0.09336184 Iteration 5 RMS(Cart)= 0.00311494 RMS(Int)= 0.55636398 Iteration 6 RMS(Cart)= 0.00203704 RMS(Int)= 0.08574839 Iteration 7 RMS(Cart)= 0.00286360 RMS(Int)= 0.56338806 Iteration 8 RMS(Cart)= 0.00179048 RMS(Int)= 0.07953238 Iteration 9 RMS(Cart)= 0.00263102 RMS(Int)= 0.56910839 Iteration 10 RMS(Cart)= 0.00159478 RMS(Int)= 0.07434519 Iteration 11 RMS(Cart)= 0.00242895 RMS(Int)= 0.57386529 Iteration 12 RMS(Cart)= 0.00144314 RMS(Int)= 0.06996408 Iteration 13 RMS(Cart)= 0.00226078 RMS(Int)= 0.57787428 Iteration 14 RMS(Cart)= 0.00132906 RMS(Int)= 0.06622993 Iteration 15 RMS(Cart)= 0.00211658 RMS(Int)= 0.58128816 Iteration 16 RMS(Cart)= 0.00124657 RMS(Int)= 0.06302221 Iteration 17 RMS(Cart)= 0.00199388 RMS(Int)= 0.58422169 Iteration 18 RMS(Cart)= 0.00118989 RMS(Int)= 0.06025088 Iteration 19 RMS(Cart)= 0.00188937 RMS(Int)= 0.58675814 Iteration 20 RMS(Cart)= 0.00115383 RMS(Int)= 0.05784805 Iteration 21 RMS(Cart)= 0.00180058 RMS(Int)= 0.58895967 Iteration 22 RMS(Cart)= 0.00113340 RMS(Int)= 0.05575873 Iteration 23 RMS(Cart)= 0.00172546 RMS(Int)= 0.59087659 Iteration 24 RMS(Cart)= 0.00112439 RMS(Int)= 0.05393793 Iteration 25 RMS(Cart)= 0.00166070 RMS(Int)= 0.59255013 Iteration 26 RMS(Cart)= 0.00112346 RMS(Int)= 0.05234824 Iteration 27 RMS(Cart)= 0.00160734 RMS(Int)= 0.59401302 Iteration 28 RMS(Cart)= 0.00112799 RMS(Int)= 0.05095813 Iteration 29 RMS(Cart)= 0.00156156 RMS(Int)= 0.59529606 Iteration 30 RMS(Cart)= 0.00113570 RMS(Int)= 0.04973912 Iteration 31 RMS(Cart)= 0.00152224 RMS(Int)= 0.59642214 Iteration 32 RMS(Cart)= 0.00114548 RMS(Int)= 0.04867148 Iteration 33 RMS(Cart)= 0.00148884 RMS(Int)= 0.59740985 Iteration 34 RMS(Cart)= 0.00115651 RMS(Int)= 0.04773587 Iteration 35 RMS(Cart)= 0.00146049 RMS(Int)= 0.59827679 Iteration 36 RMS(Cart)= 0.00116775 RMS(Int)= 0.04691547 Iteration 37 RMS(Cart)= 0.00143629 RMS(Int)= 0.59903811 Iteration 38 RMS(Cart)= 0.00117873 RMS(Int)= 0.04619555 Iteration 39 RMS(Cart)= 0.00141567 RMS(Int)= 0.59970742 Iteration 40 RMS(Cart)= 0.00118930 RMS(Int)= 0.04556321 Iteration 41 RMS(Cart)= 0.00139841 RMS(Int)= 0.60029624 Iteration 42 RMS(Cart)= 0.00119930 RMS(Int)= 0.04500669 Iteration 43 RMS(Cart)= 0.00138277 RMS(Int)= 0.60081503 Iteration 44 RMS(Cart)= 0.00120853 RMS(Int)= 0.04451787 Iteration 45 RMS(Cart)= 0.00136978 RMS(Int)= 0.60127084 Iteration 46 RMS(Cart)= 0.00121687 RMS(Int)= 0.04408779 Iteration 47 RMS(Cart)= 0.00135861 RMS(Int)= 0.60167370 Iteration 48 RMS(Cart)= 0.00122474 RMS(Int)= 0.04370799 Iteration 49 RMS(Cart)= 0.00134896 RMS(Int)= 0.60202858 Iteration 50 RMS(Cart)= 0.00123178 RMS(Int)= 0.04337473 Iteration 51 RMS(Cart)= 0.00133811 RMS(Int)= 0.60232929 Iteration 52 RMS(Cart)= 0.00123773 RMS(Int)= 0.04311539 Iteration 53 RMS(Cart)= 0.00133260 RMS(Int)= 0.60255704 Iteration 54 RMS(Cart)= 0.00124305 RMS(Int)= 0.04290855 Iteration 55 RMS(Cart)= 0.00132211 RMS(Int)= 0.60274734 Iteration 56 RMS(Cart)= 0.00124808 RMS(Int)= 0.04274192 Iteration 57 RMS(Cart)= 0.00131208 RMS(Int)= 0.60288913 Iteration 58 RMS(Cart)= 0.00125215 RMS(Int)= 0.04264121 Iteration 59 RMS(Cart)= 0.00130552 RMS(Int)= 0.60294990 Iteration 60 RMS(Cart)= 0.00125563 RMS(Int)= 0.04262652 Iteration 61 RMS(Cart)= 0.00130167 RMS(Int)= 0.60291913 Iteration 62 RMS(Cart)= 0.00125856 RMS(Int)= 0.04269677 Iteration 63 RMS(Cart)= 0.00130037 RMS(Int)= 0.60280814 Iteration 64 RMS(Cart)= 0.00126126 RMS(Int)= 0.04283358 Iteration 65 RMS(Cart)= 0.00130152 RMS(Int)= 0.60264593 Iteration 66 RMS(Cart)= 0.00126224 RMS(Int)= 0.04299259 Iteration 67 RMS(Cart)= 0.00130411 RMS(Int)= 0.60249605 Iteration 68 RMS(Cart)= 0.00126621 RMS(Int)= 0.04312465 Iteration 69 RMS(Cart)= 0.00130144 RMS(Int)= 0.60237314 Iteration 70 RMS(Cart)= 0.00126830 RMS(Int)= 0.04323824 Iteration 71 RMS(Cart)= 0.00129910 RMS(Int)= 0.60226747 Iteration 72 RMS(Cart)= 0.00127013 RMS(Int)= 0.04333588 Iteration 73 RMS(Cart)= 0.00129702 RMS(Int)= 0.60217656 Iteration 74 RMS(Cart)= 0.00127173 RMS(Int)= 0.04342006 Iteration 75 RMS(Cart)= 0.00129531 RMS(Int)= 0.60209817 Iteration 76 RMS(Cart)= 0.00127315 RMS(Int)= 0.04349251 Iteration 77 RMS(Cart)= 0.00129379 RMS(Int)= 0.60203080 Iteration 78 RMS(Cart)= 0.00127440 RMS(Int)= 0.04355468 Iteration 79 RMS(Cart)= 0.00129243 RMS(Int)= 0.60197302 Iteration 80 RMS(Cart)= 0.00127549 RMS(Int)= 0.04360808 Iteration 81 RMS(Cart)= 0.00129126 RMS(Int)= 0.60192335 Iteration 82 RMS(Cart)= 0.00127645 RMS(Int)= 0.04365399 Iteration 83 RMS(Cart)= 0.00129024 RMS(Int)= 0.60188065 Iteration 84 RMS(Cart)= 0.00127729 RMS(Int)= 0.04369346 Iteration 85 RMS(Cart)= 0.00128935 RMS(Int)= 0.60184394 Iteration 86 RMS(Cart)= 0.00127803 RMS(Int)= 0.04372739 Iteration 87 RMS(Cart)= 0.00128857 RMS(Int)= 0.60181237 Iteration 88 RMS(Cart)= 0.00127867 RMS(Int)= 0.04375657 Iteration 89 RMS(Cart)= 0.00128789 RMS(Int)= 0.60178524 Iteration 90 RMS(Cart)= 0.00127924 RMS(Int)= 0.04378165 Iteration 91 RMS(Cart)= 0.00128730 RMS(Int)= 0.60176191 Iteration 92 RMS(Cart)= 0.00127974 RMS(Int)= 0.04380322 Iteration 93 RMS(Cart)= 0.00128678 RMS(Int)= 0.60174186 Iteration 94 RMS(Cart)= 0.00128017 RMS(Int)= 0.04382175 Iteration 95 RMS(Cart)= 0.00128633 RMS(Int)= 0.60172462 Iteration 96 RMS(Cart)= 0.00128056 RMS(Int)= 0.04383769 Iteration 97 RMS(Cart)= 0.00128594 RMS(Int)= 0.60170981 Iteration 98 RMS(Cart)= 0.00128089 RMS(Int)= 0.04385138 Iteration 99 RMS(Cart)= 0.00128559 RMS(Int)= 0.60169708 Iteration100 RMS(Cart)= 0.00128118 RMS(Int)= 0.04386315 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00367879 RMS(Int)= 0.10326372 Iteration 2 RMS(Cart)= 0.00214564 RMS(Int)= 0.09785601 Iteration 3 RMS(Cart)= 0.00199077 RMS(Int)= 0.08172053 Iteration 4 RMS(Cart)= 0.00164480 RMS(Int)= 0.07811772 Iteration 5 RMS(Cart)= 0.00153733 RMS(Int)= 0.07345675 Iteration 6 RMS(Cart)= 0.00167373 RMS(Int)= 0.06858743 Iteration 7 RMS(Cart)= 0.00183094 RMS(Int)= 0.06318042 Iteration 8 RMS(Cart)= 0.00085587 RMS(Int)= 0.05814647 Iteration 9 RMS(Cart)= 0.00102224 RMS(Int)= 0.05446758 Iteration 10 RMS(Cart)= 0.00060154 RMS(Int)= 0.58664658 New curvilinear step failed, DQL= 8.05D-02 SP=-9.95D-01. ITry= 4 IFail=1 DXMaxC= 5.46D-02 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03233305 RMS(Int)= 0.10493214 Iteration 2 RMS(Cart)= 0.00275540 RMS(Int)= 0.06781275 Iteration 3 RMS(Cart)= 0.00235667 RMS(Int)= 0.02655778 Iteration 4 RMS(Cart)= 0.00380546 RMS(Int)= 0.00006909 Iteration 5 RMS(Cart)= 0.00013269 RMS(Int)= 0.00006709 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006709 ITry= 5 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 5.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80941 -0.02113 -0.07517 -0.02329 -0.08914 2.72027 R2 2.87304 -0.00434 -0.00711 -0.00190 -0.00826 2.86479 R3 2.13748 -0.02205 -0.05836 -0.02345 -0.07243 2.06506 R4 2.16158 -0.02843 -0.07373 -0.02753 -0.09025 2.07133 R5 2.60785 -0.00687 -0.00249 0.00021 -0.00237 2.60548 R6 2.46819 -0.00167 -0.00375 0.00494 -0.00079 2.46740 R7 2.59695 0.00243 0.01269 -0.02867 -0.00451 2.59244 R8 2.50096 -0.00858 -0.00871 -0.00964 -0.01449 2.48647 R9 2.64040 -0.00712 -0.01779 0.01778 -0.00712 2.63328 R10 2.06591 -0.00304 -0.00368 -0.00660 -0.00763 2.05827 R11 2.78014 -0.00906 -0.02395 0.00000 -0.02395 2.75619 R12 2.75633 -0.00392 -0.01034 0.00391 -0.00800 2.74834 R13 2.06878 -0.00299 -0.00706 -0.00231 -0.00845 2.06033 R14 2.07303 -0.00386 -0.00914 -0.00503 -0.01216 2.06087 R15 2.09778 -0.00682 -0.01659 -0.00395 -0.01896 2.07882 R16 2.06712 -0.00251 -0.00543 -0.00510 -0.00849 2.05864 R17 2.08769 -0.00309 -0.00722 -0.00001 -0.00723 2.08047 R18 2.06141 -0.00053 -0.00159 -0.00214 -0.00288 2.05853 R19 1.88980 -0.02679 -0.05615 -0.01437 -0.06477 1.82503 R20 2.12714 -0.01987 -0.05349 -0.01906 -0.06492 2.06222 R21 2.13372 -0.02207 -0.05971 -0.02221 -0.07304 2.06068 R22 2.14615 -0.02573 -0.07028 -0.02555 -0.08561 2.06053 A1 1.85772 0.00502 0.01655 0.01131 0.02331 1.88102 A2 1.93131 -0.00539 -0.01445 -0.01457 -0.02331 1.90801 A3 1.93644 -0.00368 -0.00735 -0.00155 -0.00837 1.92807 A4 1.92377 0.00337 0.01206 0.01076 0.01855 1.94232 A5 1.91569 0.00169 -0.00791 0.00676 -0.00386 1.91183 A6 1.89887 -0.00084 0.00124 -0.01189 -0.00600 1.89287 A7 2.04422 -0.00643 0.03472 -0.02403 0.02031 2.06453 A8 2.12781 0.00343 -0.00289 0.00794 0.00187 2.12968 A9 2.02576 -0.00801 0.00540 -0.01177 -0.00165 2.02411 A10 2.12872 0.00463 -0.00278 0.00423 -0.00024 2.12847 A11 3.14052 -0.00247 -0.13068 0.19319 -0.01477 3.12575 A12 2.21880 -0.00033 0.00101 -0.00287 -0.00070 2.21809 A13 2.10676 -0.00148 -0.00440 -0.00056 -0.00473 2.10202 A14 1.95762 0.00180 0.00339 0.00340 0.00543 1.96306 A15 2.03588 -0.00095 0.01135 -0.02242 -0.00183 2.03405 A16 2.04805 0.00016 0.00387 -0.00120 0.00352 2.05157 A17 2.00338 0.00080 0.00779 -0.00985 0.00220 2.00557 A18 1.91146 0.00012 0.00310 0.00281 0.00480 1.91627 A19 1.91644 -0.00137 -0.00065 -0.01234 -0.00804 1.90839 A20 1.96533 -0.00076 -0.00274 0.00608 0.00091 1.96625 A21 1.88237 0.00120 0.00757 -0.00053 0.00728 1.88964 A22 1.89870 -0.00010 -0.00895 0.00197 -0.00776 1.89094 A23 1.88758 0.00102 0.00201 0.00183 0.00311 1.89069 A24 1.91451 -0.00028 0.00190 -0.00106 0.00127 1.91578 A25 1.95730 -0.00007 -0.00270 -0.00109 -0.00335 1.95395 A26 1.90099 0.00070 0.00622 -0.00515 0.00314 1.90413 A27 1.88668 0.00018 -0.00347 0.00686 0.00065 1.88733 A28 1.90824 -0.00055 -0.00416 0.00082 -0.00366 1.90459 A29 1.89558 -0.00000 0.00200 -0.00025 0.00185 1.89743 A30 1.88172 0.00244 0.03408 -0.00365 0.03188 1.91360 A31 1.89040 0.00352 0.01948 0.00745 0.02394 1.91434 A32 1.91262 0.00373 0.01700 0.00124 0.01774 1.93036 A33 1.93919 -0.00045 -0.00644 0.00263 -0.00488 1.93431 A34 1.91491 -0.00349 -0.01822 -0.00734 -0.02262 1.89229 A35 1.90356 -0.00169 -0.00742 -0.00194 -0.00862 1.89495 A36 1.90306 -0.00168 -0.00504 -0.00217 -0.00635 1.89671 D1 -2.94746 -0.00061 -0.02016 0.02962 -0.00233 -2.94979 D2 -0.85719 0.00348 -0.00381 0.04130 0.02082 -0.83638 D3 1.25235 -0.00365 -0.01647 0.01548 -0.00709 1.24526 D4 -3.12430 -0.00040 -0.00234 0.00243 -0.00086 -3.12516 D5 -1.03575 -0.00034 -0.00233 -0.00128 -0.00309 -1.03884 D6 1.06843 -0.00028 -0.00162 -0.00149 -0.00250 1.06593 D7 1.06373 0.00121 -0.00185 0.00722 0.00246 1.06619 D8 -3.13091 0.00127 -0.00184 0.00351 0.00023 -3.13068 D9 -1.02672 0.00133 -0.00112 0.00330 0.00082 -1.02590 D10 -1.02746 -0.00092 -0.00587 0.01093 0.00071 -1.02676 D11 1.06108 -0.00087 -0.00586 0.00722 -0.00152 1.05956 D12 -3.11792 -0.00081 -0.00515 0.00701 -0.00093 -3.11885 D13 2.19604 -0.00145 0.21955 -0.34667 0.01154 2.20758 D14 -0.99039 -0.00015 0.21320 -0.33685 0.01110 -0.97930 D15 2.99597 0.00157 -0.44005 -0.12774 -0.51671 2.47927 D16 -0.09814 0.00052 -0.43357 -0.13774 -0.51620 -0.61434 D17 -0.52601 -0.00081 0.26980 -0.39740 0.03135 -0.49466 D18 2.57072 0.00045 0.26344 -0.38747 0.03097 2.60168 D19 1.46697 0.00025 0.50928 0.02067 0.52169 1.98866 D20 -1.66983 0.00184 0.50573 0.02810 0.52258 -1.14724 D21 2.62914 0.00091 0.01781 -0.02452 0.00308 2.63223 D22 0.15155 0.00061 -0.02077 0.02871 -0.00351 0.14804 D23 -0.51690 -0.00058 0.02111 -0.03142 0.00223 -0.51467 D24 -2.99449 -0.00088 -0.01747 0.02181 -0.00437 -2.99885 D25 0.70400 -0.00040 -0.06716 0.09536 -0.00987 0.69414 D26 2.76788 0.00032 -0.05644 0.08906 -0.00294 2.76493 D27 -1.41098 0.00016 -0.05615 0.08684 -0.00397 -1.41495 D28 -3.08478 -0.00032 -0.03098 0.04692 -0.00289 -3.08768 D29 -1.02091 0.00040 -0.02025 0.04061 0.00403 -1.01688 D30 1.08342 0.00023 -0.01997 0.03839 0.00300 1.08642 D31 -0.89077 -0.00027 -0.00481 0.00048 -0.00450 -0.89528 D32 1.20582 -0.00028 -0.00965 0.00770 -0.00500 1.20081 D33 -2.97871 0.00013 -0.00468 0.00324 -0.00271 -2.98143 D34 2.90272 0.00008 -0.04396 0.05752 -0.00948 2.89325 D35 -1.28387 0.00007 -0.04880 0.06474 -0.00998 -1.29385 D36 0.81478 0.00048 -0.04383 0.06027 -0.00768 0.80710 Item Value Threshold Converged? Maximum Force 0.028427 0.000450 NO RMS Force 0.007095 0.000300 NO Maximum Displacement 0.121633 0.001800 NO RMS Displacement 0.032807 0.001200 NO Predicted change in Energy=-2.073638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476918 0.554887 -0.317254 2 8 0 1.356555 -0.406576 0.294306 3 6 0 2.405518 -0.899980 -0.452155 4 6 0 3.638692 -0.859143 -0.025015 5 6 0 4.884766 -0.836753 0.396981 6 7 0 5.897208 0.025976 -0.018261 7 6 0 6.935022 0.331580 0.959903 8 1 0 7.188017 -0.567221 1.522808 9 1 0 7.831167 0.673473 0.440894 10 1 0 6.629132 1.111756 1.672570 11 6 0 5.523736 1.134943 -0.881896 12 1 0 4.944659 0.764820 -1.727139 13 1 0 4.915235 1.883235 -0.351005 14 1 0 6.427048 1.618089 -1.252345 15 1 0 5.225646 -1.547561 1.148572 16 8 0 2.069791 -1.486229 -1.646140 17 1 0 1.178961 -1.854621 -1.587757 18 6 0 -0.403696 1.134902 0.771918 19 1 0 -1.096554 1.857955 0.338293 20 1 0 -0.984209 0.348530 1.255383 21 1 0 0.197373 1.640352 1.528346 22 1 0 1.072263 1.332447 -0.802160 23 1 0 -0.149111 0.072832 -1.076958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439506 0.000000 3 C 2.419573 1.378759 0.000000 4 C 3.475874 2.348390 1.305693 0.000000 5 C 4.677170 3.555821 2.621393 1.315781 0.000000 6 N 5.454235 4.571906 3.638345 2.425773 1.393472 7 C 6.586965 5.666320 4.901740 3.640560 2.425991 8 H 7.048674 5.961625 5.184930 3.883127 2.577809 9 H 7.394176 6.565714 5.719350 4.488076 3.311192 10 H 6.489934 5.657297 5.138137 3.963454 2.909747 11 C 5.111326 4.596208 3.748182 2.874720 2.435445 12 H 4.689622 4.281693 3.293080 2.690731 2.660922 13 H 4.632959 4.280638 3.749026 3.042444 2.821124 14 H 6.116277 5.674618 4.811826 3.926569 3.335439 15 H 5.396235 4.123286 3.306783 2.090370 1.089191 16 O 2.910212 2.332313 1.371860 2.341524 3.538396 17 H 2.812964 2.381288 1.924934 3.079516 4.325301 18 C 1.515980 2.388043 3.678421 4.577359 5.656485 19 H 2.145587 3.338829 4.527199 5.471487 6.560570 20 H 2.156540 2.640650 3.995587 4.946627 6.048688 21 H 2.159310 2.656402 3.905327 4.528033 5.421041 22 H 1.092781 2.075394 2.623700 3.463175 4.547367 23 H 1.096101 2.092182 2.804081 4.040126 5.323510 6 7 8 9 10 6 N 0.000000 7 C 1.458512 0.000000 8 H 2.095940 1.090281 0.000000 9 H 2.090521 1.090568 1.767343 0.000000 10 H 2.138583 1.100062 1.775878 1.775952 0.000000 11 C 1.454357 2.455472 3.383755 2.699439 2.783475 12 H 2.091292 3.371859 4.167630 3.611183 3.809965 13 H 2.127063 2.864550 3.831637 3.254733 2.761788 14 H 2.082910 2.609058 3.613326 2.393932 2.975288 15 H 2.070873 2.547300 2.225313 3.496076 3.052264 16 O 4.425593 5.810883 6.089584 6.497190 6.208941 17 H 5.316184 6.663504 6.887798 7.399901 7.009528 18 C 6.446354 7.384947 7.816339 8.254421 7.090301 19 H 7.238507 8.198929 8.713132 9.006538 7.875489 20 H 7.005720 7.924760 8.227721 8.858885 7.662867 21 H 6.122607 6.887084 7.330928 7.771243 6.455055 22 H 5.059788 6.203107 6.812977 6.903783 6.087017 23 H 6.138485 7.375682 7.810371 8.145519 7.388088 11 12 13 14 15 11 C 0.000000 12 H 1.089383 0.000000 13 H 1.100935 1.773545 0.000000 14 H 1.089328 1.775098 1.779970 0.000000 15 H 3.377498 3.700781 3.757053 4.150796 0.000000 16 O 4.402766 3.652211 4.596435 5.364471 4.215874 17 H 5.320977 4.589268 5.427786 6.301954 4.894634 18 C 6.153823 5.914993 5.487439 7.140740 6.247156 19 H 6.770513 6.477438 6.051230 7.693650 7.226639 20 H 6.894908 6.649828 6.303907 7.926362 6.493757 21 H 5.868121 5.822496 5.084208 6.822139 5.965781 22 H 4.456565 4.021596 3.908368 5.381261 5.417601 23 H 5.774713 5.181512 5.426985 6.757547 6.038764 16 17 18 19 20 16 O 0.000000 17 H 0.965764 0.000000 18 C 4.339985 4.124332 0.000000 19 H 5.014707 4.761393 1.091279 0.000000 20 H 4.594790 4.197216 1.090465 1.769756 0.000000 21 H 4.833096 4.784187 1.090388 1.771390 1.771849 22 H 3.106816 3.284197 2.166841 2.506104 3.070937 23 H 2.770950 2.395781 2.147359 2.467235 2.492632 21 22 23 21 H 0.000000 22 H 2.508285 0.000000 23 H 3.060192 1.775922 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769352 -0.462282 -0.427197 2 8 0 1.866219 0.019130 0.585113 3 6 0 0.855935 0.876930 0.205007 4 6 0 -0.396205 0.641581 0.490646 5 6 0 -1.660903 0.424783 0.781881 6 7 0 -2.656538 -0.027394 -0.081840 7 6 0 -3.740765 -0.796053 0.518886 8 1 0 -4.015950 -0.358298 1.478758 9 1 0 -4.612957 -0.762161 -0.134927 10 1 0 -3.472432 -1.850140 0.683309 11 6 0 -2.247772 -0.474833 -1.403907 12 1 0 -1.627747 0.286847 -1.875257 13 1 0 -1.668441 -1.410031 -1.361048 14 1 0 -3.134782 -0.640813 -2.014071 15 1 0 -2.033642 0.603944 1.789504 16 8 0 1.250338 2.019992 -0.442957 17 1 0 2.139090 2.265702 -0.155826 18 6 0 3.594899 -1.578336 0.181975 19 1 0 4.304150 -1.956017 -0.556408 20 1 0 4.155522 -1.214518 1.043632 21 1 0 2.956482 -2.401840 0.503243 22 1 0 2.194022 -0.817546 -1.285657 23 1 0 3.432748 0.342913 -0.763360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3362926 0.5597959 0.5142677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.5368941857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.76D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.40D-07 NBFU= 347 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.005661 -0.000135 0.004700 Ang= -0.84 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.005984 -0.000898 -0.000806 Ang= -0.70 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. Inv3: Mode=1 IEnd= 10423488. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1597 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1863 497. Error on total polarization charges = 0.01454 SCF Done: E(RB3LYP) = -479.847837657 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004506130 0.001953011 -0.002778144 2 8 0.003280929 -0.005891447 -0.001281388 3 6 0.003453348 0.001298269 0.007312382 4 6 -0.002538744 0.002765825 -0.000946978 5 6 0.003825219 0.003899413 0.000635038 6 7 -0.002207174 -0.001266274 0.001474641 7 6 -0.000036000 -0.000181856 -0.000616866 8 1 -0.000202928 -0.000145131 -0.000077602 9 1 0.000471884 0.000331239 0.000093802 10 1 -0.000315762 -0.000381432 -0.000390672 11 6 -0.000822794 -0.000924561 0.002316447 12 1 -0.000092070 -0.000232521 -0.000451410 13 1 0.000452597 -0.000199149 -0.000593157 14 1 0.000300548 0.000207524 -0.000513866 15 1 -0.000405977 -0.001217972 -0.001331148 16 8 -0.003034639 0.000756476 -0.003465137 17 1 -0.002058492 -0.001038128 0.000938332 18 6 0.001926010 -0.000228065 -0.000767035 19 1 -0.000370158 0.000294769 -0.000158526 20 1 -0.000552112 -0.000404441 0.000443973 21 1 0.000143879 0.000402194 0.000590964 22 1 0.000979015 0.000367107 -0.000238813 23 1 0.002309550 -0.000164852 -0.000194838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312382 RMS 0.001915033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008477072 RMS 0.001751856 Search for a local minimum. Step number 23 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 DE= -1.51D-03 DEPred=-2.07D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 8.4411D-01 1.7759D+00 Trust test= 7.30D-01 RLast= 5.92D-01 DXMaxT set to 8.44D-01 ITU= 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00327 0.00489 0.00583 0.00742 Eigenvalues --- 0.01086 0.01162 0.01533 0.02396 0.02988 Eigenvalues --- 0.05484 0.05720 0.05834 0.05946 0.06396 Eigenvalues --- 0.07087 0.07261 0.07358 0.07645 0.07701 Eigenvalues --- 0.10986 0.11299 0.14018 0.14969 0.15916 Eigenvalues --- 0.15978 0.15998 0.16000 0.16007 0.16024 Eigenvalues --- 0.16083 0.16195 0.16227 0.16607 0.20813 Eigenvalues --- 0.21671 0.22025 0.22321 0.24747 0.27232 Eigenvalues --- 0.30388 0.32011 0.34212 0.34287 0.34570 Eigenvalues --- 0.34573 0.34605 0.34621 0.34637 0.34739 Eigenvalues --- 0.35012 0.35030 0.35566 0.36404 0.37381 Eigenvalues --- 0.37656 0.40141 0.44280 0.46587 0.52084 Eigenvalues --- 0.56819 0.61065 0.84161 RFO step: Lambda=-1.09004631D-03 EMin= 2.41138208D-03 Quartic linear search produced a step of 0.08239. Iteration 1 RMS(Cart)= 0.08033195 RMS(Int)= 0.01163564 Iteration 2 RMS(Cart)= 0.00527481 RMS(Int)= 0.00004868 Iteration 3 RMS(Cart)= 0.00003746 RMS(Int)= 0.00004806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72027 0.00284 0.00007 0.02497 0.02504 2.74531 R2 2.86479 -0.00057 0.00002 -0.00225 -0.00223 2.86256 R3 2.06506 0.00090 -0.00021 0.01310 0.01289 2.07795 R4 2.07133 -0.00111 -0.00016 0.01162 0.01146 2.08279 R5 2.60548 -0.00614 0.00005 -0.01057 -0.01052 2.59496 R6 2.46740 -0.00153 0.00030 0.00788 0.00818 2.47558 R7 2.59244 0.00357 -0.00162 -0.01112 -0.01274 2.57970 R8 2.48647 0.00109 -0.00034 0.01329 0.01295 2.49942 R9 2.63328 -0.00388 0.00117 -0.00684 -0.00567 2.62761 R10 2.05827 -0.00025 -0.00027 -0.00159 -0.00185 2.05642 R11 2.75619 -0.00080 0.00039 0.00586 0.00624 2.76243 R12 2.74834 -0.00128 0.00036 0.00216 0.00253 2.75086 R13 2.06033 0.00003 0.00000 0.00085 0.00085 2.06118 R14 2.06087 0.00045 -0.00010 0.00236 0.00226 2.06314 R15 2.07882 -0.00043 0.00007 0.00209 0.00216 2.08098 R16 2.05864 0.00048 -0.00016 0.00039 0.00022 2.05886 R17 2.08047 -0.00067 0.00012 -0.00021 -0.00009 2.08037 R18 2.05853 0.00052 -0.00008 0.00090 0.00082 2.05936 R19 1.82503 0.00235 0.00020 0.01700 0.01720 1.84223 R20 2.06222 0.00049 -0.00007 0.01204 0.01196 2.07418 R21 2.06068 0.00078 -0.00013 0.01299 0.01286 2.07354 R22 2.06053 0.00067 -0.00012 0.01514 0.01501 2.07555 A1 1.88102 0.00033 0.00029 0.00052 0.00080 1.88182 A2 1.90801 -0.00053 -0.00050 -0.00663 -0.00715 1.90085 A3 1.92807 -0.00113 0.00004 -0.01170 -0.01172 1.91635 A4 1.94232 -0.00004 0.00034 -0.00385 -0.00354 1.93878 A5 1.91183 0.00191 0.00046 0.02199 0.02244 1.93427 A6 1.89287 -0.00055 -0.00062 -0.00058 -0.00129 1.89158 A7 2.06453 -0.00848 -0.00175 -0.02427 -0.02602 2.03850 A8 2.12968 0.00303 0.00044 0.00964 0.00993 2.13961 A9 2.02411 -0.00770 -0.00067 -0.01682 -0.01764 2.00646 A10 2.12847 0.00472 0.00025 0.00845 0.00856 2.13703 A11 3.12575 -0.00275 0.01167 -0.02353 -0.01186 3.11389 A12 2.21809 0.00033 -0.00016 -0.00051 -0.00067 2.21742 A13 2.10202 -0.00101 0.00004 -0.00552 -0.00548 2.09655 A14 1.96306 0.00067 0.00011 0.00605 0.00616 1.96922 A15 2.03405 0.00031 -0.00127 0.00509 0.00370 2.03775 A16 2.05157 -0.00093 -0.00009 0.00538 0.00516 2.05673 A17 2.00557 0.00068 -0.00059 0.00590 0.00519 2.01076 A18 1.91627 -0.00034 0.00009 -0.00250 -0.00241 1.91386 A19 1.90839 0.00075 -0.00060 0.00180 0.00120 1.90959 A20 1.96625 -0.00074 0.00035 -0.00352 -0.00317 1.96307 A21 1.88964 0.00005 -0.00015 -0.00071 -0.00086 1.88879 A22 1.89094 0.00028 0.00024 0.00465 0.00489 1.89583 A23 1.89069 0.00004 0.00006 0.00040 0.00046 1.89116 A24 1.91578 -0.00026 -0.00008 -0.00051 -0.00060 1.91517 A25 1.95395 0.00060 -0.00001 0.00206 0.00205 1.95600 A26 1.90413 0.00021 -0.00036 -0.00392 -0.00428 1.89985 A27 1.88733 -0.00006 0.00040 0.00550 0.00588 1.89321 A28 1.90459 -0.00027 0.00011 -0.00246 -0.00236 1.90223 A29 1.89743 -0.00024 -0.00004 -0.00072 -0.00076 1.89667 A30 1.91360 -0.00128 -0.00073 -0.00992 -0.01066 1.90294 A31 1.91434 -0.00006 0.00005 -0.00376 -0.00372 1.91062 A32 1.93036 0.00025 -0.00022 -0.00419 -0.00441 1.92595 A33 1.93431 0.00036 0.00023 0.00513 0.00537 1.93968 A34 1.89229 -0.00016 -0.00007 0.00172 0.00164 1.89392 A35 1.89495 -0.00015 0.00002 0.00046 0.00049 1.89543 A36 1.89671 -0.00024 -0.00003 0.00070 0.00068 1.89738 D1 -2.94979 0.00029 0.00180 -0.04124 -0.03947 -2.98926 D2 -0.83638 0.00012 0.00209 -0.04947 -0.04742 -0.88380 D3 1.24526 -0.00157 0.00104 -0.06148 -0.06037 1.18489 D4 -3.12516 -0.00010 0.00016 -0.00046 -0.00032 -3.12548 D5 -1.03884 -0.00019 -0.00002 -0.00333 -0.00337 -1.04221 D6 1.06593 -0.00009 -0.00005 -0.00184 -0.00190 1.06403 D7 1.06619 0.00037 0.00038 0.00963 0.01001 1.07621 D8 -3.13068 0.00028 0.00020 0.00675 0.00697 -3.12371 D9 -1.02590 0.00038 0.00018 0.00824 0.00843 -1.01748 D10 -1.02676 -0.00017 0.00064 -0.00158 -0.00094 -1.02770 D11 1.05956 -0.00026 0.00045 -0.00445 -0.00399 1.05557 D12 -3.11885 -0.00016 0.00043 -0.00296 -0.00253 -3.12138 D13 2.20758 -0.00168 -0.02070 -0.09557 -0.11619 2.09139 D14 -0.97930 -0.00015 -0.02011 -0.06402 -0.08420 -1.06350 D15 2.47927 0.00171 0.00083 0.13773 0.13871 2.61798 D16 -0.61434 0.00040 0.00023 0.10494 0.10501 -0.50933 D17 -0.49466 -0.00110 -0.02403 -0.03015 -0.05409 -0.54875 D18 2.60168 0.00038 -0.02343 0.00141 -0.02211 2.57957 D19 1.98866 0.00038 -0.00724 -0.10201 -0.10926 1.87940 D20 -1.14724 0.00175 -0.00682 -0.10473 -0.11155 -1.25879 D21 2.63223 0.00084 -0.00150 0.01443 0.01293 2.64516 D22 0.14804 0.00049 0.00176 -0.01227 -0.01052 0.13753 D23 -0.51467 -0.00044 -0.00190 0.01694 0.01505 -0.49962 D24 -2.99885 -0.00080 0.00136 -0.00976 -0.00840 -3.00725 D25 0.69414 -0.00002 0.00581 -0.00160 0.00420 0.69834 D26 2.76493 0.00028 0.00532 -0.00287 0.00245 2.76738 D27 -1.41495 0.00036 0.00521 -0.00341 0.00178 -1.41317 D28 -3.08768 -0.00027 0.00282 0.02422 0.02705 -3.06063 D29 -1.01688 0.00003 0.00233 0.02295 0.02529 -0.99159 D30 1.08642 0.00011 0.00222 0.02240 0.02463 1.11105 D31 -0.89528 0.00002 0.00010 -0.00231 -0.00220 -0.89748 D32 1.20081 0.00016 0.00054 0.00559 0.00614 1.20696 D33 -2.98143 0.00037 0.00024 0.00338 0.00362 -2.97780 D34 2.89325 -0.00021 0.00356 -0.02829 -0.02475 2.86850 D35 -1.29385 -0.00007 0.00399 -0.02039 -0.01640 -1.31025 D36 0.80710 0.00014 0.00369 -0.02260 -0.01892 0.78818 Item Value Threshold Converged? Maximum Force 0.008477 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.270177 0.001800 NO RMS Displacement 0.081264 0.001200 NO Predicted change in Energy=-6.220288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538708 0.594073 -0.303130 2 8 0 1.333352 -0.452871 0.315702 3 6 0 2.387065 -0.944104 -0.415076 4 6 0 3.627048 -0.877666 0.002279 5 6 0 4.886295 -0.841381 0.405196 6 7 0 5.877056 0.036563 -0.020270 7 6 0 6.941364 0.340469 0.934611 8 1 0 7.221566 -0.566096 1.472493 9 1 0 7.819220 0.703065 0.396236 10 1 0 6.643275 1.106326 1.667592 11 6 0 5.481945 1.142128 -0.880884 12 1 0 4.902850 0.764127 -1.722775 13 1 0 4.873140 1.886452 -0.344890 14 1 0 6.378939 1.632070 -1.258963 15 1 0 5.243232 -1.553563 1.146544 16 8 0 2.044264 -1.522303 -1.603234 17 1 0 1.161441 -1.926708 -1.516951 18 6 0 -0.415069 1.132076 0.743523 19 1 0 -1.041872 1.915816 0.298983 20 1 0 -1.068060 0.331123 1.112411 21 1 0 0.131439 1.561034 1.594206 22 1 0 1.211531 1.383447 -0.668264 23 1 0 -0.014590 0.183616 -1.163451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452758 0.000000 3 C 2.407269 1.373193 0.000000 4 C 3.434696 2.353663 1.310022 0.000000 5 C 4.632901 3.575242 2.632404 1.322635 0.000000 6 N 5.374829 4.582322 3.646590 2.428757 1.390473 7 C 6.526127 5.697565 4.920714 3.652094 2.429065 8 H 7.011378 6.001838 5.203673 3.896045 2.582323 9 H 7.314838 6.588563 5.734082 4.497579 3.314731 10 H 6.435207 5.696840 5.163051 3.975816 2.911045 11 C 5.006971 4.602898 3.761333 2.881004 2.437849 12 H 4.592390 4.286933 3.310182 2.701660 2.665744 13 H 4.523194 4.294056 3.767963 3.051822 2.829112 14 H 6.008274 5.681945 4.825337 3.932227 3.333972 15 H 5.370889 4.145960 3.311766 2.092422 1.088211 16 O 2.904482 2.308981 1.365117 2.344874 3.546066 17 H 2.866269 2.358043 1.918800 3.080223 4.329795 18 C 1.514801 2.398346 3.674892 4.574628 5.666874 19 H 2.146573 3.354496 4.521795 5.448889 6.538852 20 H 2.157453 2.648805 3.987143 4.973691 6.109768 21 H 2.168125 2.671138 3.924383 4.549810 5.458388 22 H 1.099601 2.086886 2.619824 3.375941 4.427874 23 H 1.102164 2.099990 2.756767 3.968221 5.246899 6 7 8 9 10 6 N 0.000000 7 C 1.461817 0.000000 8 H 2.097438 1.090730 0.000000 9 H 2.095162 1.091766 1.768132 0.000000 10 H 2.140178 1.101206 1.780304 1.778148 0.000000 11 C 1.455693 2.463450 3.388613 2.699383 2.800839 12 H 2.092115 3.375903 4.166014 3.605433 3.826325 13 H 2.129627 2.881794 3.851360 3.260224 2.791425 14 H 2.081318 2.606975 3.605940 2.382675 2.985130 15 H 2.071640 2.552631 2.234981 3.505859 3.050675 16 O 4.430139 5.821698 6.097449 6.503865 6.225664 17 H 5.322736 6.675161 6.892979 7.409590 7.027881 18 C 6.432291 7.401370 7.857060 8.252768 7.118623 19 H 7.176704 8.161973 8.707550 8.944226 7.847920 20 H 7.043037 8.011403 8.345811 8.923844 7.770061 21 H 6.159762 6.949815 7.403337 7.827721 6.528105 22 H 4.899093 6.040530 6.671138 6.727379 5.919194 23 H 6.003331 7.267171 7.737715 8.004438 7.293378 11 12 13 14 15 11 C 0.000000 12 H 1.089502 0.000000 13 H 1.100886 1.777375 0.000000 14 H 1.089764 1.774059 1.779795 0.000000 15 H 3.381450 3.704124 3.767631 4.150247 0.000000 16 O 4.408926 3.662454 4.604951 5.371964 4.218489 17 H 5.337518 4.613145 5.448911 6.320898 4.888197 18 C 6.116664 5.873524 5.451503 7.100598 6.276262 19 H 6.674644 6.383856 5.950026 7.587895 7.228934 20 H 6.894455 6.624012 6.311943 7.922984 6.586775 21 H 5.910116 5.865474 5.133198 6.868543 6.002628 22 H 4.282508 3.888623 3.710117 5.207000 5.307935 23 H 5.586634 4.983077 5.240190 6.556246 5.999880 16 17 18 19 20 16 O 0.000000 17 H 0.974867 0.000000 18 C 4.312924 4.117195 0.000000 19 H 4.996331 4.787191 1.097609 0.000000 20 H 4.527303 4.120925 1.097270 1.781461 0.000000 21 H 4.836267 4.785869 1.098333 1.783292 1.784265 22 H 3.164015 3.417588 2.168446 2.509345 3.078104 23 H 2.709695 2.441614 2.167144 2.488883 2.512192 21 22 23 21 H 0.000000 22 H 2.513345 0.000000 23 H 3.085980 1.785546 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698050 -0.534703 -0.426538 2 8 0 1.884117 0.077895 0.609195 3 6 0 0.868682 0.902688 0.191740 4 6 0 -0.389532 0.671059 0.473526 5 6 0 -1.666097 0.473301 0.757490 6 7 0 -2.643172 -0.038347 -0.089243 7 6 0 -3.752267 -0.752044 0.541196 8 1 0 -4.049701 -0.234770 1.454241 9 1 0 -4.607418 -0.765755 -0.137392 10 1 0 -3.493871 -1.792102 0.794507 11 6 0 -2.217764 -0.567127 -1.377055 12 1 0 -1.597946 0.167676 -1.889799 13 1 0 -1.639830 -1.498143 -1.271449 14 1 0 -3.100334 -0.771181 -1.982875 15 1 0 -2.050973 0.722315 1.744438 16 8 0 1.269810 1.992401 -0.526010 17 1 0 2.150879 2.270916 -0.215344 18 6 0 3.598879 -1.556770 0.235661 19 1 0 4.239233 -2.025788 -0.522437 20 1 0 4.240532 -1.072756 0.982664 21 1 0 3.010817 -2.340910 0.731286 22 1 0 2.036504 -1.010046 -1.165137 23 1 0 3.293190 0.238172 -0.939605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3259217 0.5624152 0.5164672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.5301123456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.63D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.64D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999650 0.026425 -0.000226 0.000948 Ang= 3.03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10434675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1306 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1513 1195. Error on total polarization charges = 0.01437 SCF Done: E(RB3LYP) = -479.848242564 A.U. after 13 cycles NFock= 13 Conv=0.84D-09 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151505 0.000270567 -0.004131265 2 8 -0.002109046 0.000555598 -0.000655292 3 6 0.011068373 0.004314532 0.009540656 4 6 -0.000837029 0.001813766 -0.000347407 5 6 -0.003801681 0.003642556 -0.001608294 6 7 -0.000190629 -0.000482089 0.001555892 7 6 -0.001445074 0.000140769 -0.001583566 8 1 -0.000425413 0.000338184 0.000080896 9 1 -0.000394746 0.000017223 0.000270874 10 1 0.000190904 -0.001125080 -0.000744874 11 6 0.000548930 -0.001544412 0.002829560 12 1 -0.000456811 -0.000061480 -0.000145489 13 1 0.000207325 -0.000527230 -0.000698015 14 1 -0.000039131 0.000276628 -0.000483015 15 1 0.000022750 -0.001192512 -0.000884129 16 8 -0.009918945 -0.006605395 -0.006978703 17 1 0.005491592 0.002500925 -0.000408931 18 6 -0.001058026 -0.000146343 0.001516775 19 1 0.001734001 -0.002502423 0.001818190 20 1 0.001566466 0.003179706 -0.000693954 21 1 -0.002167534 -0.001779910 -0.003609443 22 1 -0.001188035 -0.003160702 0.001127290 23 1 0.003050255 0.002077120 0.004232241 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068373 RMS 0.003031999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009280885 RMS 0.002036980 Search for a local minimum. Step number 24 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -4.05D-04 DEPred=-6.22D-04 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4196D+00 9.2480D-01 Trust test= 6.51D-01 RLast= 3.08D-01 DXMaxT set to 9.25D-01 ITU= 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00419 0.00475 0.00583 0.00773 Eigenvalues --- 0.00985 0.01147 0.01512 0.02395 0.02996 Eigenvalues --- 0.05484 0.05617 0.05709 0.05878 0.05891 Eigenvalues --- 0.07265 0.07303 0.07394 0.07639 0.07785 Eigenvalues --- 0.11027 0.11354 0.14127 0.14949 0.15935 Eigenvalues --- 0.15990 0.16000 0.16001 0.16011 0.16039 Eigenvalues --- 0.16127 0.16200 0.16217 0.16440 0.21045 Eigenvalues --- 0.21793 0.22020 0.22362 0.24758 0.27652 Eigenvalues --- 0.30653 0.34189 0.34283 0.34423 0.34569 Eigenvalues --- 0.34578 0.34587 0.34614 0.34647 0.34999 Eigenvalues --- 0.35024 0.35510 0.35583 0.35911 0.37547 Eigenvalues --- 0.37749 0.39676 0.42461 0.51196 0.52127 Eigenvalues --- 0.57963 0.63057 0.76364 RFO step: Lambda=-8.07518267D-04 EMin= 2.76167248D-03 Quartic linear search produced a step of -0.21354. Iteration 1 RMS(Cart)= 0.05048109 RMS(Int)= 0.00240423 Iteration 2 RMS(Cart)= 0.00143346 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74531 -0.00273 -0.00535 -0.00227 -0.00761 2.73770 R2 2.86256 -0.00116 0.00048 -0.00271 -0.00224 2.86032 R3 2.07795 -0.00337 -0.00275 -0.00409 -0.00684 2.07110 R4 2.08279 -0.00561 -0.00245 -0.00976 -0.01221 2.07058 R5 2.59496 -0.00073 0.00225 -0.00025 0.00199 2.59695 R6 2.47558 -0.00676 -0.00175 -0.00803 -0.00977 2.46581 R7 2.57970 0.00928 0.00272 0.01386 0.01658 2.59628 R8 2.49942 -0.00595 -0.00277 -0.00199 -0.00476 2.49466 R9 2.62761 -0.00364 0.00121 -0.00540 -0.00419 2.62342 R10 2.05642 0.00019 0.00040 -0.00030 0.00010 2.05652 R11 2.76243 -0.00293 -0.00133 -0.00300 -0.00434 2.75810 R12 2.75086 -0.00237 -0.00054 -0.00265 -0.00319 2.74767 R13 2.06118 -0.00035 -0.00018 -0.00053 -0.00071 2.06047 R14 2.06314 -0.00045 -0.00048 -0.00031 -0.00079 2.06235 R15 2.08098 -0.00133 -0.00046 -0.00221 -0.00267 2.07831 R16 2.05886 0.00038 -0.00005 0.00010 0.00005 2.05891 R17 2.08037 -0.00081 0.00002 -0.00144 -0.00142 2.07895 R18 2.05936 0.00026 -0.00018 0.00060 0.00043 2.05978 R19 1.84223 -0.00605 -0.00367 -0.00296 -0.00663 1.83560 R20 2.07418 -0.00351 -0.00255 -0.00454 -0.00709 2.06709 R21 2.07354 -0.00349 -0.00275 -0.00441 -0.00716 2.06638 R22 2.07555 -0.00457 -0.00321 -0.00636 -0.00957 2.06598 A1 1.88182 0.00030 -0.00017 0.00284 0.00268 1.88450 A2 1.90085 -0.00103 0.00153 -0.00748 -0.00595 1.89491 A3 1.91635 -0.00002 0.00250 -0.00620 -0.00369 1.91266 A4 1.93878 0.00099 0.00076 0.00223 0.00299 1.94178 A5 1.93427 -0.00009 -0.00479 0.00694 0.00215 1.93641 A6 1.89158 -0.00017 0.00027 0.00125 0.00152 1.89311 A7 2.03850 -0.00427 0.00556 -0.01611 -0.01055 2.02795 A8 2.13961 0.00100 -0.00212 0.00536 0.00326 2.14287 A9 2.00646 -0.00330 0.00377 -0.01213 -0.00834 1.99813 A10 2.13703 0.00230 -0.00183 0.00693 0.00513 2.14216 A11 3.11389 -0.00265 0.00253 -0.00828 -0.00575 3.10814 A12 2.21742 0.00028 0.00014 0.00145 0.00155 2.21897 A13 2.09655 -0.00058 0.00117 -0.00380 -0.00267 2.09387 A14 1.96922 0.00030 -0.00131 0.00231 0.00095 1.97016 A15 2.03775 0.00035 -0.00079 0.00135 0.00058 2.03833 A16 2.05673 -0.00107 -0.00110 0.00072 -0.00036 2.05637 A17 2.01076 0.00067 -0.00111 0.00172 0.00063 2.01139 A18 1.91386 -0.00013 0.00051 -0.00081 -0.00030 1.91355 A19 1.90959 0.00024 -0.00026 0.00150 0.00124 1.91083 A20 1.96307 -0.00022 0.00068 -0.00152 -0.00084 1.96223 A21 1.88879 0.00023 0.00018 0.00128 0.00146 1.89025 A22 1.89583 -0.00016 -0.00104 -0.00055 -0.00159 1.89424 A23 1.89116 0.00006 -0.00010 0.00021 0.00011 1.89126 A24 1.91517 -0.00022 0.00013 -0.00135 -0.00122 1.91395 A25 1.95600 0.00029 -0.00044 0.00001 -0.00043 1.95558 A26 1.89985 0.00070 0.00091 0.00215 0.00306 1.90291 A27 1.89321 -0.00037 -0.00126 -0.00039 -0.00165 1.89157 A28 1.90223 -0.00021 0.00050 -0.00032 0.00019 1.90242 A29 1.89667 -0.00021 0.00016 -0.00011 0.00005 1.89672 A30 1.90294 -0.00021 0.00228 -0.00722 -0.00494 1.89800 A31 1.91062 0.00050 0.00079 0.00133 0.00213 1.91275 A32 1.92595 0.00134 0.00094 0.00449 0.00543 1.93139 A33 1.93968 -0.00053 -0.00115 -0.00112 -0.00227 1.93741 A34 1.89392 -0.00080 -0.00035 -0.00292 -0.00327 1.89065 A35 1.89543 -0.00016 -0.00010 -0.00111 -0.00121 1.89422 A36 1.89738 -0.00039 -0.00014 -0.00084 -0.00098 1.89640 D1 -2.98926 -0.00053 0.00843 -0.03681 -0.02838 -3.01764 D2 -0.88380 0.00024 0.01013 -0.03676 -0.02664 -0.91044 D3 1.18489 -0.00059 0.01289 -0.04333 -0.03044 1.15445 D4 -3.12548 -0.00032 0.00007 -0.00083 -0.00076 -3.12624 D5 -1.04221 -0.00017 0.00072 -0.00082 -0.00010 -1.04231 D6 1.06403 -0.00012 0.00041 0.00039 0.00080 1.06483 D7 1.07621 0.00017 -0.00214 0.00522 0.00308 1.07929 D8 -3.12371 0.00032 -0.00149 0.00523 0.00374 -3.11997 D9 -1.01748 0.00038 -0.00180 0.00644 0.00465 -1.01283 D10 -1.02770 -0.00022 0.00020 -0.00251 -0.00232 -1.03001 D11 1.05557 -0.00006 0.00085 -0.00251 -0.00166 1.05391 D12 -3.12138 -0.00001 0.00054 -0.00129 -0.00076 -3.12213 D13 2.09139 -0.00058 0.02481 -0.09162 -0.06681 2.02458 D14 -1.06350 -0.00076 0.01798 -0.07844 -0.06045 -1.12395 D15 2.61798 0.00055 -0.02962 -0.01553 -0.04517 2.57281 D16 -0.50933 0.00078 -0.02243 -0.02955 -0.05196 -0.56128 D17 -0.54875 0.00005 0.01155 -0.03420 -0.02267 -0.57141 D18 2.57957 -0.00014 0.00472 -0.02106 -0.01632 2.56325 D19 1.87940 0.00003 0.02333 0.04283 0.06618 1.94558 D20 -1.25879 0.00134 0.02382 0.06101 0.08482 -1.17397 D21 2.64516 0.00070 -0.00276 0.01615 0.01340 2.65856 D22 0.13753 0.00053 0.00225 0.00958 0.01183 0.14935 D23 -0.49962 -0.00054 -0.00321 -0.00092 -0.00414 -0.50376 D24 -3.00725 -0.00070 0.00179 -0.00750 -0.00571 -3.01296 D25 0.69834 -0.00001 -0.00090 0.00962 0.00872 0.70706 D26 2.76738 0.00033 -0.00052 0.01159 0.01107 2.77845 D27 -1.41317 0.00042 -0.00038 0.01189 0.01151 -1.40166 D28 -3.06063 -0.00048 -0.00578 0.01567 0.00989 -3.05074 D29 -0.99159 -0.00014 -0.00540 0.01764 0.01224 -0.97935 D30 1.11105 -0.00004 -0.00526 0.01794 0.01268 1.12372 D31 -0.89748 0.00026 0.00047 0.02338 0.02384 -0.87363 D32 1.20696 -0.00016 -0.00131 0.02197 0.02066 1.22762 D33 -2.97780 0.00023 -0.00077 0.02327 0.02250 -2.95531 D34 2.86850 0.00020 0.00528 0.01702 0.02231 2.89081 D35 -1.31025 -0.00023 0.00350 0.01562 0.01912 -1.29113 D36 0.78818 0.00017 0.00404 0.01692 0.02096 0.80914 Item Value Threshold Converged? Maximum Force 0.009281 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.171201 0.001800 NO RMS Displacement 0.050432 0.001200 NO Predicted change in Energy=-4.479232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585690 0.613977 -0.292769 2 8 0 1.325810 -0.468104 0.323786 3 6 0 2.383547 -0.967695 -0.397431 4 6 0 3.619769 -0.884232 0.011745 5 6 0 4.878841 -0.838346 0.405880 6 7 0 5.860139 0.044342 -0.024428 7 6 0 6.935591 0.341909 0.916348 8 1 0 7.231334 -0.570277 1.435308 9 1 0 7.801227 0.722111 0.371226 10 1 0 6.641905 1.091048 1.666072 11 6 0 5.451021 1.154301 -0.869851 12 1 0 4.841927 0.782807 -1.693302 13 1 0 4.865167 1.902010 -0.314871 14 1 0 6.339410 1.638149 -1.275722 15 1 0 5.247633 -1.559583 1.132603 16 8 0 2.031756 -1.570105 -1.581039 17 1 0 1.161847 -1.988326 -1.472012 18 6 0 -0.410932 1.134906 0.720353 19 1 0 -0.996515 1.944860 0.275847 20 1 0 -1.098529 0.342245 1.027929 21 1 0 0.097725 1.520523 1.607939 22 1 0 1.293771 1.395325 -0.591584 23 1 0 0.076006 0.245847 -1.190137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448729 0.000000 3 C 2.396858 1.374247 0.000000 4 C 3.397498 2.352186 1.304850 0.000000 5 C 4.585684 3.573213 2.624601 1.320118 0.000000 6 N 5.311901 4.576461 3.640060 2.425452 1.388254 7 C 6.469716 5.698850 4.915504 3.649165 2.425655 8 H 6.968018 6.010086 5.197875 3.894676 2.581822 9 H 7.246831 6.584064 5.726913 4.493791 3.313091 10 H 6.382977 5.700312 5.160434 3.971378 2.901559 11 C 4.929140 4.590679 3.759713 2.878596 2.434239 12 H 4.483921 4.242229 3.284383 2.679529 2.652558 13 H 4.469165 4.307246 3.794793 3.069338 2.833588 14 H 5.926249 5.668414 4.817745 3.926376 3.330777 15 H 5.337579 4.150447 3.300655 2.088627 1.088263 16 O 2.919069 2.311088 1.373893 2.351418 3.548127 17 H 2.914542 2.358570 1.920667 3.076026 4.320298 18 C 1.513617 2.396493 3.671442 4.563506 5.654584 19 H 2.144282 3.349311 4.512327 5.420663 6.502534 20 H 2.157470 2.651396 3.984025 4.979881 6.124516 21 H 2.161626 2.666811 3.929087 4.553622 5.465189 22 H 1.095980 2.076366 2.609439 3.312197 4.340155 23 H 1.095704 2.088946 2.725034 3.908945 5.175902 6 7 8 9 10 6 N 0.000000 7 C 1.459521 0.000000 8 H 2.094937 1.090352 0.000000 9 H 2.093737 1.091347 1.768422 0.000000 10 H 2.136479 1.099794 1.777830 1.776730 0.000000 11 C 1.454003 2.460576 3.384884 2.692680 2.802340 12 H 2.089791 3.374625 4.162727 3.608797 3.823654 13 H 2.127265 2.869925 3.843706 3.237799 2.781833 14 H 2.082224 2.615500 3.608650 2.385051 3.007486 15 H 2.070376 2.551791 2.237280 3.508086 3.042109 16 O 4.436890 5.825833 6.093735 6.507871 6.235298 17 H 5.319886 6.668611 6.877647 7.404415 7.025749 18 C 6.408615 7.391796 7.862762 8.229936 7.116096 19 H 7.121505 8.117758 8.681460 8.882819 7.810709 20 H 7.044094 8.034895 8.389593 8.932034 7.802708 21 H 6.168399 6.973080 7.435699 7.842887 6.558516 22 H 4.795679 5.934111 6.574689 6.612655 5.813100 23 H 5.903869 7.176379 7.665359 7.895804 7.209946 11 12 13 14 15 11 C 0.000000 12 H 1.089530 0.000000 13 H 1.100135 1.775733 0.000000 14 H 1.089989 1.774384 1.779397 0.000000 15 H 3.378809 3.692848 3.771483 4.149397 0.000000 16 O 4.429396 3.666859 4.656928 5.379777 4.207829 17 H 5.351235 4.612064 5.494385 6.324319 4.864307 18 C 6.073847 5.791565 5.431146 7.057244 6.280890 19 H 6.596084 6.270193 5.891527 7.504481 7.211416 20 H 6.867140 6.548910 6.308855 7.893613 6.625834 21 H 5.910275 5.826652 5.154729 6.876626 6.019514 22 H 4.173518 3.765418 3.617757 5.097596 5.228511 23 H 5.460646 4.822396 5.142473 6.416858 5.949825 16 17 18 19 20 16 O 0.000000 17 H 0.971359 0.000000 18 C 4.310478 4.127309 0.000000 19 H 4.997343 4.814924 1.093855 0.000000 20 H 4.501387 4.097630 1.093483 1.773249 0.000000 21 H 4.843763 4.788578 1.093271 1.775357 1.776450 22 H 3.212074 3.498808 2.166796 2.509947 3.074882 23 H 2.697303 2.500007 2.162754 2.487178 2.511701 21 22 23 21 H 0.000000 22 H 2.506811 0.000000 23 H 3.074817 1.778347 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645456 -0.580642 -0.415033 2 8 0 1.889234 0.105390 0.612734 3 6 0 0.870507 0.917771 0.175940 4 6 0 -0.383807 0.689091 0.453491 5 6 0 -1.659880 0.501319 0.734722 6 7 0 -2.629622 -0.044244 -0.095464 7 6 0 -3.749672 -0.716987 0.555002 8 1 0 -4.059309 -0.148289 1.432256 9 1 0 -4.593516 -0.769010 -0.135113 10 1 0 -3.498021 -1.739522 0.872243 11 6 0 -2.193938 -0.636959 -1.349655 12 1 0 -1.544310 0.059892 -1.878293 13 1 0 -1.641578 -1.575392 -1.193010 14 1 0 -3.067894 -0.845256 -1.966816 15 1 0 -2.053877 0.806036 1.702312 16 8 0 1.281829 1.995684 -0.570048 17 1 0 2.150131 2.286524 -0.246009 18 6 0 3.589661 -1.547479 0.266686 19 1 0 4.186491 -2.069952 -0.486530 20 1 0 4.270671 -1.014521 0.935930 21 1 0 3.037305 -2.290050 0.848693 22 1 0 1.943703 -1.107129 -1.071940 23 1 0 3.199103 0.151091 -1.013873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3115349 0.5677115 0.5192822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3201603234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.77D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.37D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999858 0.016834 -0.000052 0.000847 Ang= 1.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10412307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1424 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1020 112. Error on total polarization charges = 0.01428 SCF Done: E(RB3LYP) = -479.848861039 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102361 0.000370321 -0.001882440 2 8 -0.000787728 -0.001422298 0.000334393 3 6 0.004261748 0.002553919 0.004552575 4 6 0.000900108 0.001520814 -0.000221565 5 6 -0.001231775 0.001903011 -0.001233802 6 7 0.000008880 -0.000485113 0.000902938 7 6 -0.000850187 -0.000101022 -0.001028802 8 1 -0.000149110 0.000112961 0.000164911 9 1 -0.000186832 -0.000034893 0.000119240 10 1 0.000082645 -0.000346108 -0.000200938 11 6 0.000317984 -0.001177249 0.001765113 12 1 -0.000240334 0.000036452 -0.000249278 13 1 -0.000048716 -0.000107847 -0.000419949 14 1 -0.000062351 0.000159481 -0.000324593 15 1 -0.000184069 -0.000578326 -0.000202931 16 8 -0.004722781 -0.003369120 -0.003022855 17 1 0.002433218 0.001569875 -0.000127975 18 6 -0.000357558 -0.000322099 0.000158783 19 1 0.000498912 -0.000749174 0.000637414 20 1 0.000474192 0.001019908 -0.000125532 21 1 -0.000601107 -0.000428171 -0.001053039 22 1 -0.000376018 -0.000969771 0.000309943 23 1 0.000923240 0.000844449 0.001148389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722781 RMS 0.001372268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004091270 RMS 0.000941021 Search for a local minimum. Step number 25 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 25 DE= -6.18D-04 DEPred=-4.48D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.5553D+00 5.4500D-01 Trust test= 1.38D+00 RLast= 1.82D-01 DXMaxT set to 9.25D-01 ITU= 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00420 0.00565 0.00583 0.00599 Eigenvalues --- 0.00866 0.01142 0.01509 0.02401 0.03017 Eigenvalues --- 0.05469 0.05585 0.05699 0.05846 0.05874 Eigenvalues --- 0.07275 0.07303 0.07382 0.07632 0.07780 Eigenvalues --- 0.10929 0.11561 0.14240 0.14851 0.15848 Eigenvalues --- 0.15967 0.15990 0.16000 0.16011 0.16015 Eigenvalues --- 0.16050 0.16211 0.16232 0.16320 0.21018 Eigenvalues --- 0.21632 0.22008 0.22369 0.24783 0.26774 Eigenvalues --- 0.30579 0.31779 0.34196 0.34290 0.34453 Eigenvalues --- 0.34573 0.34585 0.34615 0.34688 0.34714 Eigenvalues --- 0.35008 0.35047 0.35561 0.35762 0.37525 Eigenvalues --- 0.37676 0.38721 0.42748 0.50195 0.52308 Eigenvalues --- 0.54966 0.62787 0.68276 RFO step: Lambda=-4.69383792D-04 EMin= 2.79602915D-03 Quartic linear search produced a step of 0.73557. Iteration 1 RMS(Cart)= 0.10397800 RMS(Int)= 0.00724363 Iteration 2 RMS(Cart)= 0.00748097 RMS(Int)= 0.00006448 Iteration 3 RMS(Cart)= 0.00004874 RMS(Int)= 0.00002541 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73770 -0.00006 -0.00560 0.01159 0.00599 2.74369 R2 2.86032 -0.00043 -0.00165 -0.00265 -0.00429 2.85603 R3 2.07110 -0.00102 -0.00503 0.00294 -0.00209 2.06901 R4 2.07058 -0.00165 -0.00898 0.00111 -0.00787 2.06271 R5 2.59695 -0.00059 0.00147 -0.00417 -0.00270 2.59425 R6 2.46581 -0.00179 -0.00719 0.00370 -0.00348 2.46232 R7 2.59628 0.00409 0.01220 0.00898 0.02118 2.61746 R8 2.49466 -0.00266 -0.00350 0.00303 -0.00047 2.49419 R9 2.62342 -0.00227 -0.00308 -0.01050 -0.01359 2.60983 R10 2.05652 0.00019 0.00007 0.00032 0.00039 2.05691 R11 2.75810 -0.00150 -0.00319 -0.00227 -0.00546 2.75264 R12 2.74767 -0.00127 -0.00235 -0.00291 -0.00526 2.74241 R13 2.06047 -0.00005 -0.00053 0.00035 -0.00018 2.06029 R14 2.06235 -0.00022 -0.00058 0.00017 -0.00042 2.06193 R15 2.07831 -0.00040 -0.00196 0.00001 -0.00195 2.07636 R16 2.05891 0.00031 0.00004 0.00119 0.00123 2.06014 R17 2.07895 -0.00026 -0.00104 -0.00059 -0.00164 2.07732 R18 2.05978 0.00014 0.00031 0.00080 0.00111 2.06089 R19 1.83560 -0.00287 -0.00488 -0.00212 -0.00699 1.82861 R20 2.06709 -0.00108 -0.00522 0.00235 -0.00287 2.06422 R21 2.06638 -0.00107 -0.00526 0.00262 -0.00264 2.06374 R22 2.06598 -0.00128 -0.00704 0.00320 -0.00383 2.06215 A1 1.88450 -0.00003 0.00197 0.00020 0.00217 1.88666 A2 1.89491 -0.00040 -0.00437 -0.00566 -0.01004 1.88487 A3 1.91266 0.00024 -0.00271 0.00071 -0.00203 1.91063 A4 1.94178 0.00041 0.00220 -0.00113 0.00106 1.94284 A5 1.93641 -0.00006 0.00158 0.00672 0.00828 1.94470 A6 1.89311 -0.00016 0.00112 -0.00108 -0.00001 1.89310 A7 2.02795 -0.00280 -0.00776 -0.01670 -0.02447 2.00348 A8 2.14287 0.00176 0.00240 0.01284 0.01523 2.15810 A9 1.99813 -0.00279 -0.00613 -0.01649 -0.02263 1.97550 A10 2.14216 0.00103 0.00378 0.00365 0.00742 2.14958 A11 3.10814 -0.00228 -0.00423 -0.04588 -0.05011 3.05803 A12 2.21897 0.00044 0.00114 0.00370 0.00478 2.22374 A13 2.09387 -0.00063 -0.00197 -0.00856 -0.01059 2.08329 A14 1.97016 0.00018 0.00070 0.00481 0.00545 1.97561 A15 2.03833 0.00024 0.00043 0.00603 0.00639 2.04472 A16 2.05637 -0.00077 -0.00027 -0.00035 -0.00073 2.05564 A17 2.01139 0.00052 0.00046 0.00640 0.00679 2.01819 A18 1.91355 0.00004 -0.00022 -0.00015 -0.00038 1.91318 A19 1.91083 0.00006 0.00091 0.00075 0.00166 1.91249 A20 1.96223 -0.00004 -0.00062 -0.00105 -0.00167 1.96056 A21 1.89025 0.00008 0.00108 0.00073 0.00181 1.89206 A22 1.89424 -0.00014 -0.00117 -0.00021 -0.00139 1.89285 A23 1.89126 0.00001 0.00008 -0.00001 0.00007 1.89134 A24 1.91395 0.00000 -0.00090 -0.00012 -0.00102 1.91293 A25 1.95558 0.00035 -0.00031 0.00375 0.00343 1.95900 A26 1.90291 0.00039 0.00225 0.00176 0.00401 1.90692 A27 1.89157 -0.00032 -0.00121 -0.00091 -0.00212 1.88945 A28 1.90242 -0.00026 0.00014 -0.00395 -0.00381 1.89861 A29 1.89672 -0.00018 0.00004 -0.00077 -0.00074 1.89597 A30 1.89800 -0.00054 -0.00363 -0.00795 -0.01158 1.88642 A31 1.91275 0.00023 0.00156 0.00015 0.00171 1.91446 A32 1.93139 0.00050 0.00400 0.00167 0.00566 1.93705 A33 1.93741 -0.00014 -0.00167 0.00051 -0.00116 1.93626 A34 1.89065 -0.00030 -0.00241 -0.00054 -0.00296 1.88769 A35 1.89422 -0.00013 -0.00089 -0.00164 -0.00253 1.89169 A36 1.89640 -0.00017 -0.00072 -0.00026 -0.00098 1.89543 D1 -3.01764 -0.00039 -0.02087 -0.06378 -0.08466 -3.10231 D2 -0.91044 -0.00015 -0.01959 -0.06829 -0.08790 -0.99834 D3 1.15445 -0.00043 -0.02239 -0.07250 -0.09486 1.05958 D4 -3.12624 -0.00024 -0.00056 -0.00927 -0.00984 -3.13608 D5 -1.04231 -0.00017 -0.00007 -0.00880 -0.00888 -1.05119 D6 1.06483 -0.00014 0.00059 -0.00766 -0.00708 1.05775 D7 1.07929 0.00002 0.00227 -0.00182 0.00045 1.07974 D8 -3.11997 0.00010 0.00275 -0.00135 0.00141 -3.11855 D9 -1.01283 0.00012 0.00342 -0.00021 0.00321 -1.00962 D10 -1.03001 -0.00001 -0.00170 -0.00426 -0.00597 -1.03598 D11 1.05391 0.00007 -0.00122 -0.00379 -0.00501 1.04891 D12 -3.12213 0.00010 -0.00056 -0.00265 -0.00320 -3.12534 D13 2.02458 -0.00025 -0.04914 -0.05800 -0.10713 1.91745 D14 -1.12395 -0.00062 -0.04446 -0.05788 -0.10236 -1.22631 D15 2.57281 -0.00035 -0.03323 0.01800 -0.01519 2.55762 D16 -0.56128 0.00006 -0.03822 0.01795 -0.02031 -0.58159 D17 -0.57141 0.00043 -0.01667 0.10056 0.08391 -0.48751 D18 2.56325 0.00007 -0.01201 0.10072 0.08868 2.65193 D19 1.94558 -0.00040 0.04868 -0.01465 0.03408 1.97966 D20 -1.17397 0.00016 0.06239 -0.01228 0.05006 -1.12391 D21 2.65856 0.00027 0.00986 0.00653 0.01640 2.67496 D22 0.14935 0.00010 0.00870 -0.01487 -0.00613 0.14323 D23 -0.50376 -0.00027 -0.00304 0.00415 0.00107 -0.50269 D24 -3.01296 -0.00044 -0.00420 -0.01724 -0.02146 -3.03442 D25 0.70706 0.00001 0.00641 -0.01388 -0.00749 0.69957 D26 2.77845 0.00016 0.00814 -0.01262 -0.00451 2.77393 D27 -1.40166 0.00019 0.00846 -0.01280 -0.00437 -1.40604 D28 -3.05074 -0.00029 0.00727 0.00453 0.01184 -3.03890 D29 -0.97935 -0.00014 0.00900 0.00578 0.01482 -0.96454 D30 1.12372 -0.00011 0.00932 0.00560 0.01496 1.13868 D31 -0.87363 0.00008 0.01754 0.00272 0.02025 -0.85339 D32 1.22762 -0.00009 0.01519 0.00393 0.01911 1.24673 D33 -2.95531 0.00016 0.01655 0.00654 0.02308 -2.93222 D34 2.89081 0.00001 0.01641 -0.01827 -0.00185 2.88896 D35 -1.29113 -0.00017 0.01407 -0.01706 -0.00299 -1.29412 D36 0.80914 0.00009 0.01542 -0.01445 0.00098 0.81012 Item Value Threshold Converged? Maximum Force 0.004091 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.405296 0.001800 NO RMS Displacement 0.105515 0.001200 NO Predicted change in Energy=-3.774222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632583 0.651687 -0.253689 2 8 0 1.298522 -0.478793 0.368042 3 6 0 2.376221 -0.966422 -0.328673 4 6 0 3.610556 -0.839168 0.068881 5 6 0 4.880930 -0.808464 0.425620 6 7 0 5.859355 0.053941 -0.028557 7 6 0 6.976215 0.323036 0.866982 8 1 0 7.270711 -0.597418 1.371655 9 1 0 7.827773 0.687349 0.290196 10 1 0 6.728122 1.073868 1.629858 11 6 0 5.446522 1.163267 -0.868205 12 1 0 4.796781 0.797842 -1.663687 13 1 0 4.900345 1.931971 -0.303247 14 1 0 6.328097 1.621720 -1.317650 15 1 0 5.255016 -1.547489 1.131781 16 8 0 2.020605 -1.612948 -1.500872 17 1 0 1.130185 -1.974098 -1.386474 18 6 0 -0.485913 1.098011 0.659507 19 1 0 -1.009382 1.946353 0.212857 20 1 0 -1.209316 0.294495 0.813456 21 1 0 -0.096498 1.406631 1.631061 22 1 0 1.373356 1.445754 -0.393187 23 1 0 0.253353 0.356567 -1.233765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451899 0.000000 3 C 2.379953 1.372818 0.000000 4 C 3.345896 2.358997 1.303006 0.000000 5 C 4.543341 3.598005 2.620587 1.319869 0.000000 6 N 5.265655 4.608936 3.641899 2.421618 1.381063 7 C 6.450238 5.755698 4.924656 3.649019 2.421840 8 H 6.947427 6.057091 5.194546 3.892608 2.578871 9 H 7.215805 6.633028 5.730391 4.490452 3.307519 10 H 6.393870 5.786492 5.190151 3.976880 2.899220 11 C 4.879892 4.629316 3.775369 2.873785 2.425201 12 H 4.398863 4.242114 3.279329 2.662465 2.636760 13 H 4.455937 4.385834 3.843505 3.079164 2.835773 14 H 5.874679 5.705290 4.826373 3.919625 3.322510 15 H 5.303092 4.168842 3.279942 2.082240 1.088467 16 O 2.934389 2.302293 1.385103 2.364488 3.541190 17 H 2.902681 2.311406 1.920145 3.091660 4.325560 18 C 1.511346 2.399057 3.664724 4.569745 5.700207 19 H 2.142400 3.351394 4.498870 5.396637 6.506156 20 H 2.158467 2.661884 3.968684 5.007071 6.201454 21 H 2.157263 2.663855 3.947946 4.607198 5.579832 22 H 1.094873 2.070979 2.613139 3.231013 4.249120 23 H 1.091540 2.087101 2.660086 3.794401 5.052259 6 7 8 9 10 6 N 0.000000 7 C 1.456633 0.000000 8 H 2.092078 1.090257 0.000000 9 H 2.092243 1.091126 1.769322 0.000000 10 H 2.131982 1.098762 1.776026 1.775760 0.000000 11 C 1.451221 2.461061 3.382994 2.690492 2.809058 12 H 2.087127 3.373374 4.156968 3.607878 3.828016 13 H 2.126535 2.875299 3.849902 3.235907 2.795354 14 H 2.083125 2.622832 3.611849 2.388984 3.024560 15 H 2.067895 2.555682 2.241250 3.510249 3.047890 16 O 4.436466 5.823473 6.070118 6.497884 6.259486 17 H 5.321834 6.673151 6.870850 7.399473 7.051613 18 C 6.467298 7.505131 7.971629 8.332012 7.279043 19 H 7.128748 8.175133 8.739195 8.926723 7.914423 20 H 7.122708 8.185756 8.545055 9.060746 8.017285 21 H 6.329003 7.195920 7.639324 8.069037 6.832728 22 H 4.711081 5.851543 6.485986 6.534653 5.736247 23 H 5.742069 7.043517 7.545966 7.733286 7.116002 11 12 13 14 15 11 C 0.000000 12 H 1.090179 0.000000 13 H 1.099269 1.774196 0.000000 14 H 1.090576 1.772976 1.778692 0.000000 15 H 3.374139 3.677662 3.780442 4.146697 0.000000 16 O 4.454721 3.680431 4.721617 5.389911 4.170919 17 H 5.361195 4.604826 5.535780 6.320833 4.851580 18 C 6.126332 5.778771 5.534814 7.114363 6.338768 19 H 6.592466 6.209028 5.932238 7.502429 7.231462 20 H 6.919749 6.516349 6.423108 7.944542 6.729177 21 H 6.085279 5.930444 5.383862 7.072240 6.133091 22 H 4.110489 3.708612 3.561481 5.043318 5.133451 23 H 5.268149 4.585007 4.994226 6.205656 5.851313 16 17 18 19 20 16 O 0.000000 17 H 0.967658 0.000000 18 C 4.277753 4.029350 0.000000 19 H 4.978585 4.744001 1.092337 0.000000 20 H 4.407589 3.931854 1.092085 1.768991 0.000000 21 H 4.838283 4.694635 1.091242 1.770865 1.773045 22 H 3.316859 3.569473 2.164710 2.509049 3.074342 23 H 2.659607 2.494825 2.163500 2.492917 2.516817 21 22 23 21 H 0.000000 22 H 2.501915 0.000000 23 H 3.071198 1.774065 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591612 -0.647360 -0.386091 2 8 0 1.915418 0.148995 0.622171 3 6 0 0.871281 0.906516 0.152524 4 6 0 -0.378921 0.661098 0.425635 5 6 0 -1.662420 0.521399 0.699804 6 7 0 -2.632585 -0.054929 -0.096413 7 6 0 -3.786343 -0.635809 0.576788 8 1 0 -4.089331 0.006663 1.403883 9 1 0 -4.619159 -0.710854 -0.124171 10 1 0 -3.576781 -1.638575 0.974057 11 6 0 -2.200611 -0.736493 -1.302609 12 1 0 -1.516332 -0.096060 -1.859475 13 1 0 -1.685760 -1.682845 -1.084117 14 1 0 -3.069451 -0.948556 -1.926710 15 1 0 -2.054858 0.918277 1.634278 16 8 0 1.279551 1.964817 -0.642350 17 1 0 2.169051 2.224309 -0.363395 18 6 0 3.668621 -1.456445 0.299184 19 1 0 4.198994 -2.062791 -0.438548 20 1 0 4.394900 -0.804814 0.789639 21 1 0 3.238308 -2.123646 1.047837 22 1 0 1.847529 -1.295792 -0.860034 23 1 0 3.011919 0.011259 -1.148339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3781215 0.5615028 0.5159956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.4467923376 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.47D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.55D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.027544 -0.001546 -0.000958 Ang= 3.16 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1648 288. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1262 601. Error on total polarization charges = 0.01441 SCF Done: E(RB3LYP) = -479.849214262 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417164 0.000295049 0.001401231 2 8 -0.001221376 0.000834555 0.000128134 3 6 0.000695716 -0.000904055 -0.000688205 4 6 -0.000536918 0.000636409 -0.001230520 5 6 -0.001516954 -0.001979214 -0.000619973 6 7 0.000789619 0.000601691 -0.000068694 7 6 -0.000041067 0.000047726 -0.000184249 8 1 0.000034501 0.000065176 0.000115214 9 1 -0.000068418 -0.000121343 0.000044311 10 1 0.000097617 0.000166697 0.000192949 11 6 0.000396649 -0.000042752 -0.000547446 12 1 -0.000035640 0.000121743 0.000087142 13 1 -0.000215279 0.000095096 0.000155058 14 1 -0.000119758 -0.000030245 0.000111934 15 1 0.000168216 0.000236190 0.000559150 16 8 0.001900762 0.000212203 0.000862600 17 1 -0.000249974 0.000035337 0.000377369 18 6 -0.000858319 -0.000104084 -0.000089579 19 1 0.000094492 0.000050179 0.000062466 20 1 0.000149431 0.000053386 -0.000050458 21 1 0.000041525 -0.000007776 0.000073780 22 1 -0.000338905 -0.000185099 -0.000046353 23 1 -0.000583083 -0.000076870 -0.000645861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979214 RMS 0.000605606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927678 RMS 0.000489876 Search for a local minimum. Step number 26 out of a maximum of 104 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 23 24 25 26 DE= -3.53D-04 DEPred=-3.77D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.5553D+00 8.1415D-01 Trust test= 9.36D-01 RLast= 2.71D-01 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00273 0.00415 0.00489 0.00579 0.00593 Eigenvalues --- 0.00843 0.01143 0.01478 0.02395 0.03007 Eigenvalues --- 0.05431 0.05673 0.05769 0.05821 0.05947 Eigenvalues --- 0.07272 0.07292 0.07459 0.07641 0.07794 Eigenvalues --- 0.10804 0.11575 0.14235 0.14952 0.15792 Eigenvalues --- 0.15959 0.15992 0.16000 0.16009 0.16015 Eigenvalues --- 0.16048 0.16208 0.16246 0.16311 0.21232 Eigenvalues --- 0.21724 0.22118 0.22354 0.24782 0.26524 Eigenvalues --- 0.30747 0.33907 0.34229 0.34297 0.34501 Eigenvalues --- 0.34573 0.34589 0.34616 0.34674 0.34898 Eigenvalues --- 0.35008 0.35115 0.35648 0.35868 0.37511 Eigenvalues --- 0.37699 0.39213 0.42721 0.51065 0.52436 Eigenvalues --- 0.57334 0.66138 0.67777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 RFO step: Lambda=-1.03842382D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24173 -0.24173 Iteration 1 RMS(Cart)= 0.03803751 RMS(Int)= 0.00098147 Iteration 2 RMS(Cart)= 0.00111604 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74369 -0.00025 0.00145 -0.00285 -0.00140 2.74229 R2 2.85603 0.00042 -0.00104 0.00205 0.00101 2.85704 R3 2.06901 -0.00036 -0.00051 -0.00147 -0.00198 2.06703 R4 2.06271 0.00080 -0.00190 0.00161 -0.00029 2.06242 R5 2.59425 0.00175 -0.00065 0.00238 0.00173 2.59598 R6 2.46232 -0.00144 -0.00084 -0.00195 -0.00279 2.45953 R7 2.61746 -0.00159 0.00512 -0.00564 -0.00052 2.61694 R8 2.49419 -0.00055 -0.00011 0.00001 -0.00010 2.49409 R9 2.60983 0.00119 -0.00328 0.00351 0.00023 2.61006 R10 2.05691 0.00026 0.00009 0.00041 0.00050 2.05741 R11 2.75264 0.00015 -0.00132 0.00061 -0.00071 2.75193 R12 2.74241 0.00022 -0.00127 0.00114 -0.00013 2.74228 R13 2.06029 0.00001 -0.00004 -0.00006 -0.00011 2.06018 R14 2.06193 -0.00012 -0.00010 -0.00018 -0.00028 2.06165 R15 2.07636 0.00022 -0.00047 0.00038 -0.00009 2.07627 R16 2.06014 -0.00008 0.00030 -0.00053 -0.00024 2.05990 R17 2.07732 0.00025 -0.00040 0.00069 0.00029 2.07761 R18 2.06089 -0.00016 0.00027 -0.00049 -0.00022 2.06067 R19 1.82861 0.00026 -0.00169 0.00289 0.00120 1.82981 R20 2.06422 -0.00003 -0.00069 -0.00050 -0.00119 2.06302 R21 2.06374 -0.00014 -0.00064 -0.00083 -0.00146 2.06228 R22 2.06215 0.00008 -0.00093 -0.00028 -0.00121 2.06094 A1 1.88666 -0.00006 0.00052 0.00041 0.00093 1.88760 A2 1.88487 0.00007 -0.00243 0.00180 -0.00063 1.88424 A3 1.91063 0.00025 -0.00049 0.00030 -0.00020 1.91043 A4 1.94284 0.00016 0.00026 0.00182 0.00208 1.94492 A5 1.94470 -0.00048 0.00200 -0.00317 -0.00117 1.94353 A6 1.89310 0.00007 -0.00000 -0.00101 -0.00101 1.89209 A7 2.00348 0.00193 -0.00591 0.00386 -0.00206 2.00143 A8 2.15810 0.00041 0.00368 -0.00022 0.00346 2.16156 A9 1.97550 0.00121 -0.00547 0.00275 -0.00273 1.97277 A10 2.14958 -0.00162 0.00179 -0.00254 -0.00075 2.14883 A11 3.05803 -0.00067 -0.01211 0.00124 -0.01087 3.04716 A12 2.22374 0.00014 0.00116 -0.00010 0.00101 2.22475 A13 2.08329 0.00016 -0.00256 0.00298 0.00038 2.08366 A14 1.97561 -0.00028 0.00132 -0.00230 -0.00102 1.97459 A15 2.04472 0.00004 0.00154 0.00092 0.00243 2.04714 A16 2.05564 0.00012 -0.00018 0.00267 0.00245 2.05809 A17 2.01819 -0.00017 0.00164 -0.00075 0.00086 2.01904 A18 1.91318 0.00012 -0.00009 0.00063 0.00054 1.91372 A19 1.91249 -0.00008 0.00040 -0.00033 0.00007 1.91257 A20 1.96056 0.00021 -0.00040 0.00082 0.00042 1.96099 A21 1.89206 -0.00006 0.00044 -0.00039 0.00005 1.89211 A22 1.89285 -0.00015 -0.00034 -0.00053 -0.00087 1.89198 A23 1.89134 -0.00005 0.00002 -0.00026 -0.00024 1.89110 A24 1.91293 0.00014 -0.00025 0.00017 -0.00008 1.91285 A25 1.95900 -0.00014 0.00083 -0.00147 -0.00065 1.95836 A26 1.90692 0.00003 0.00097 -0.00003 0.00094 1.90786 A27 1.88945 -0.00009 -0.00051 -0.00040 -0.00092 1.88853 A28 1.89861 0.00002 -0.00092 0.00184 0.00092 1.89953 A29 1.89597 0.00004 -0.00018 -0.00000 -0.00018 1.89579 A30 1.88642 -0.00068 -0.00280 -0.00276 -0.00556 1.88086 A31 1.91446 0.00002 0.00041 0.00020 0.00061 1.91507 A32 1.93705 -0.00010 0.00137 -0.00098 0.00039 1.93744 A33 1.93626 -0.00002 -0.00028 0.00002 -0.00026 1.93600 A34 1.88769 0.00008 -0.00072 0.00087 0.00016 1.88785 A35 1.89169 -0.00002 -0.00061 0.00005 -0.00056 1.89113 A36 1.89543 0.00004 -0.00024 -0.00013 -0.00036 1.89507 D1 -3.10231 -0.00040 -0.02047 -0.00892 -0.02938 -3.13169 D2 -0.99834 -0.00020 -0.02125 -0.00547 -0.02673 -1.02506 D3 1.05958 0.00006 -0.02293 -0.00549 -0.02841 1.03117 D4 -3.13608 0.00000 -0.00238 -0.00244 -0.00482 -3.14090 D5 -1.05119 0.00006 -0.00215 -0.00184 -0.00398 -1.05518 D6 1.05775 0.00002 -0.00171 -0.00264 -0.00435 1.05340 D7 1.07974 -0.00015 0.00011 -0.00595 -0.00584 1.07390 D8 -3.11855 -0.00009 0.00034 -0.00535 -0.00501 -3.12356 D9 -1.00962 -0.00013 0.00078 -0.00615 -0.00537 -1.01499 D10 -1.03598 -0.00002 -0.00144 -0.00373 -0.00518 -1.04116 D11 1.04891 0.00004 -0.00121 -0.00313 -0.00434 1.04457 D12 -3.12534 0.00000 -0.00077 -0.00394 -0.00471 -3.13005 D13 1.91745 -0.00023 -0.02590 -0.01823 -0.04413 1.87332 D14 -1.22631 -0.00077 -0.02474 -0.02410 -0.04885 -1.27516 D15 2.55762 -0.00065 -0.00367 -0.00992 -0.01359 2.54403 D16 -0.58159 -0.00006 -0.00491 -0.00349 -0.00840 -0.58999 D17 -0.48751 0.00027 0.02028 -0.03250 -0.01222 -0.49972 D18 2.65193 -0.00027 0.02144 -0.03833 -0.01690 2.63504 D19 1.97966 -0.00000 0.00824 0.00969 0.01794 1.99760 D20 -1.12391 -0.00060 0.01210 -0.01036 0.00173 -1.12218 D21 2.67496 -0.00042 0.00396 -0.00873 -0.00476 2.67020 D22 0.14323 -0.00034 -0.00148 -0.01316 -0.01463 0.12860 D23 -0.50269 0.00015 0.00026 0.01038 0.01063 -0.49206 D24 -3.03442 0.00022 -0.00519 0.00595 0.00075 -3.03367 D25 0.69957 -0.00005 -0.00181 -0.01530 -0.01711 0.68245 D26 2.77393 -0.00010 -0.00109 -0.01559 -0.01669 2.75725 D27 -1.40604 -0.00008 -0.00106 -0.01560 -0.01666 -1.42270 D28 -3.03890 -0.00002 0.00286 -0.00979 -0.00692 -3.04582 D29 -0.96454 -0.00007 0.00358 -0.01008 -0.00649 -0.97103 D30 1.13868 -0.00005 0.00362 -0.01009 -0.00647 1.13221 D31 -0.85339 0.00005 0.00489 0.01449 0.01938 -0.83401 D32 1.24673 -0.00006 0.00462 0.01313 0.01775 1.26447 D33 -2.93222 -0.00007 0.00558 0.01216 0.01774 -2.91449 D34 2.88896 0.00006 -0.00045 0.00958 0.00913 2.89809 D35 -1.29412 -0.00005 -0.00072 0.00822 0.00750 -1.28661 D36 0.81012 -0.00007 0.00024 0.00725 0.00749 0.81761 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.160360 0.001800 NO RMS Displacement 0.037988 0.001200 NO Predicted change in Energy=-5.249670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652402 0.672994 -0.231930 2 8 0 1.288402 -0.484799 0.368798 3 6 0 2.372338 -0.967361 -0.323557 4 6 0 3.604670 -0.831080 0.072375 5 6 0 4.876603 -0.804711 0.423662 6 7 0 5.856353 0.055800 -0.031618 7 6 0 6.975488 0.325293 0.860345 8 1 0 7.259659 -0.590564 1.378986 9 1 0 7.831204 0.671723 0.278991 10 1 0 6.735880 1.089674 1.612334 11 6 0 5.449929 1.159306 -0.881876 12 1 0 4.789652 0.791666 -1.667428 13 1 0 4.915958 1.940429 -0.322007 14 1 0 6.332676 1.603277 -1.343118 15 1 0 5.248840 -1.537218 1.137955 16 8 0 2.020763 -1.626175 -1.489792 17 1 0 1.137552 -2.001968 -1.362070 18 6 0 -0.503620 1.086155 0.650505 19 1 0 -1.002162 1.957186 0.220876 20 1 0 -1.236860 0.282461 0.736501 21 1 0 -0.156079 1.347928 1.650558 22 1 0 1.400707 1.467132 -0.308328 23 1 0 0.313786 0.420545 -1.238274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451157 0.000000 3 C 2.378517 1.373732 0.000000 4 C 3.327270 2.360694 1.301528 0.000000 5 C 4.522973 3.602851 2.618422 1.319815 0.000000 6 N 5.244250 4.617224 3.642862 2.422281 1.381184 7 C 6.426148 5.765485 4.925603 3.649727 2.423411 8 H 6.917187 6.057027 5.189078 3.888962 2.576327 9 H 7.196961 6.644838 5.731394 4.490512 3.306124 10 H 6.370528 5.805201 5.198034 3.983120 2.908358 11 C 4.865716 4.646028 3.782326 2.877014 2.427034 12 H 4.380819 4.246685 3.277738 2.657893 2.632230 13 H 4.448867 4.417930 3.863321 3.091323 2.844884 14 H 5.862225 5.721488 4.830316 3.920680 3.322659 15 H 5.280992 4.169444 3.276434 2.082640 1.088734 16 O 2.956486 2.300750 1.384826 2.362478 3.534392 17 H 2.944148 2.306612 1.916668 3.084685 4.313092 18 C 1.511880 2.399708 3.665633 4.570347 5.707331 19 H 2.142840 3.351396 4.498515 5.386964 6.498390 20 H 2.158631 2.664741 3.963849 5.012131 6.217254 21 H 2.157067 2.662391 3.956083 4.624065 5.609547 22 H 1.093825 2.069094 2.621270 3.206894 4.216507 23 H 1.091385 2.086195 2.645870 3.756898 5.008252 6 7 8 9 10 6 N 0.000000 7 C 1.456258 0.000000 8 H 2.092094 1.090200 0.000000 9 H 2.091860 1.090979 1.769187 0.000000 10 H 2.131910 1.098716 1.775386 1.775450 0.000000 11 C 1.451153 2.461350 3.383588 2.693663 2.807063 12 H 2.086917 3.374169 4.158381 3.613028 3.825369 13 H 2.126146 2.871983 3.846068 3.235657 2.788831 14 H 2.083651 2.627109 3.616917 2.396793 3.026724 15 H 2.067530 2.554864 2.235541 3.505117 3.055631 16 O 4.434756 5.820710 6.062046 6.493855 6.263493 17 H 5.317103 6.666091 6.854607 7.392339 7.053126 18 C 6.478903 7.520639 7.975624 8.353387 7.303115 19 H 7.121675 8.167919 8.722955 8.926598 7.909869 20 H 7.138281 8.213394 8.565384 9.087939 8.061219 21 H 6.375630 7.247722 7.669725 8.132352 6.896902 22 H 4.682009 5.809284 6.434941 6.506067 5.682912 23 H 5.684110 6.985095 7.491165 7.673120 7.058115 11 12 13 14 15 11 C 0.000000 12 H 1.090053 0.000000 13 H 1.099423 1.773631 0.000000 14 H 1.090457 1.773362 1.778603 0.000000 15 H 3.375114 3.674877 3.786335 4.146460 0.000000 16 O 4.459556 3.680252 4.739888 5.389199 4.163345 17 H 5.368503 4.608195 5.558828 6.323564 4.834129 18 C 6.148031 5.786041 5.572019 7.139811 6.341175 19 H 6.594100 6.202358 5.942992 7.508074 7.219898 20 H 6.935499 6.508227 6.459603 7.960355 6.748090 21 H 6.154358 5.981531 5.474270 7.150611 6.148170 22 H 4.101209 3.713268 3.546997 5.041195 5.091757 23 H 5.201226 4.511683 4.932503 6.134891 5.816706 16 17 18 19 20 16 O 0.000000 17 H 0.968295 0.000000 18 C 4.279032 4.034898 0.000000 19 H 4.990485 4.770638 1.091705 0.000000 20 H 4.383080 3.906463 1.091311 1.767952 0.000000 21 H 4.842079 4.687345 1.090604 1.769475 1.771667 22 H 3.368810 3.635145 2.165864 2.508782 3.074390 23 H 2.676957 2.561735 2.163025 2.494414 2.514619 21 22 23 21 H 0.000000 22 H 2.505000 0.000000 23 H 3.070206 1.772440 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568207 -0.677647 -0.377519 2 8 0 1.925616 0.160568 0.617635 3 6 0 0.873345 0.906980 0.145687 4 6 0 -0.374008 0.655974 0.419699 5 6 0 -1.657955 0.524548 0.695595 6 7 0 -2.631442 -0.057451 -0.092611 7 6 0 -3.785144 -0.631287 0.585896 8 1 0 -4.076245 0.008799 1.419015 9 1 0 -4.623724 -0.694959 -0.109060 10 1 0 -3.582260 -1.638032 0.976384 11 6 0 -2.208629 -0.740476 -1.301144 12 1 0 -1.516043 -0.107260 -1.855741 13 1 0 -1.704913 -1.693556 -1.085184 14 1 0 -3.079752 -0.940760 -1.925746 15 1 0 -2.046374 0.920814 1.632316 16 8 0 1.274757 1.966878 -0.650069 17 1 0 2.157455 2.237644 -0.358308 18 6 0 3.686562 -1.438094 0.298338 19 1 0 4.189247 -2.078114 -0.429331 20 1 0 4.426253 -0.754565 0.718581 21 1 0 3.300116 -2.067866 1.100500 22 1 0 1.813237 -1.355855 -0.785570 23 1 0 2.945844 -0.053684 -1.189418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3795419 0.5611272 0.5156283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3930858470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.62D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.72D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003508 -0.001011 -0.000178 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1353 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1629 223. Error on total polarization charges = 0.01433 SCF Done: E(RB3LYP) = -479.849271313 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540723 -0.000050677 0.001354407 2 8 -0.000665959 0.000863294 0.000080976 3 6 -0.000546620 -0.001468065 -0.000677324 4 6 0.000874310 0.000629021 -0.000701545 5 6 -0.000962233 -0.000664337 0.000319275 6 7 0.000580384 0.000020428 -0.000369051 7 6 -0.000050484 -0.000006863 -0.000162901 8 1 0.000038720 0.000011210 0.000046149 9 1 0.000073716 -0.000030111 -0.000002765 10 1 -0.000013779 0.000196429 0.000176505 11 6 0.000066195 -0.000077837 -0.000161164 12 1 0.000046229 0.000066356 -0.000019921 13 1 -0.000159705 0.000085179 0.000127187 14 1 -0.000015804 -0.000015392 0.000084922 15 1 0.000070023 0.000052604 0.000097696 16 8 0.000840210 -0.000079422 0.000788319 17 1 0.000083959 0.000365928 -0.000145568 18 6 -0.000211577 -0.000076498 -0.000350058 19 1 -0.000063451 0.000354403 -0.000147588 20 1 -0.000138303 -0.000332411 -0.000057698 21 1 0.000196707 0.000110214 0.000496706 22 1 -0.000020382 0.000383507 0.000088354 23 1 -0.000562879 -0.000336961 -0.000864912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468065 RMS 0.000444669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738870 RMS 0.000342217 Search for a local minimum. Step number 27 out of a maximum of 104 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 24 25 26 27 DE= -5.71D-05 DEPred=-5.25D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.5553D+00 3.1042D-01 Trust test= 1.09D+00 RLast= 1.03D-01 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 ITU= -1 1 0 1 1 1 0 Eigenvalues --- 0.00305 0.00334 0.00424 0.00588 0.00762 Eigenvalues --- 0.00833 0.01146 0.01562 0.02379 0.03056 Eigenvalues --- 0.05358 0.05670 0.05733 0.05821 0.05887 Eigenvalues --- 0.07278 0.07288 0.07452 0.07632 0.07832 Eigenvalues --- 0.10569 0.11522 0.14160 0.14910 0.15915 Eigenvalues --- 0.15981 0.15994 0.16000 0.16014 0.16036 Eigenvalues --- 0.16167 0.16198 0.16232 0.16321 0.21285 Eigenvalues --- 0.21777 0.22175 0.22415 0.24846 0.26241 Eigenvalues --- 0.30539 0.33330 0.34183 0.34292 0.34329 Eigenvalues --- 0.34573 0.34580 0.34616 0.34631 0.34740 Eigenvalues --- 0.35011 0.35042 0.35528 0.36174 0.37527 Eigenvalues --- 0.37716 0.38902 0.44626 0.50098 0.51801 Eigenvalues --- 0.55628 0.61621 0.70432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 RFO step: Lambda=-7.08813739D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87764 0.43433 -0.31197 Iteration 1 RMS(Cart)= 0.02821051 RMS(Int)= 0.00051448 Iteration 2 RMS(Cart)= 0.00053222 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74229 -0.00006 0.00204 -0.00225 -0.00021 2.74208 R2 2.85704 0.00015 -0.00146 0.00182 0.00035 2.85739 R3 2.06703 0.00026 -0.00041 -0.00027 -0.00068 2.06635 R4 2.06242 0.00105 -0.00242 0.00362 0.00120 2.06362 R5 2.59598 0.00136 -0.00105 0.00231 0.00126 2.59724 R6 2.45953 0.00037 -0.00075 -0.00046 -0.00121 2.45832 R7 2.61694 -0.00091 0.00667 -0.00667 0.00000 2.61695 R8 2.49409 -0.00029 -0.00013 -0.00052 -0.00065 2.49343 R9 2.61006 0.00064 -0.00427 0.00391 -0.00036 2.60970 R10 2.05741 0.00005 0.00006 0.00029 0.00035 2.05776 R11 2.75193 0.00010 -0.00162 0.00093 -0.00069 2.75124 R12 2.74228 0.00004 -0.00162 0.00097 -0.00065 2.74163 R13 2.06018 0.00002 -0.00004 -0.00001 -0.00005 2.06012 R14 2.06165 0.00005 -0.00010 0.00008 -0.00001 2.06164 R15 2.07627 0.00026 -0.00060 0.00087 0.00027 2.07654 R16 2.05990 -0.00004 0.00041 -0.00033 0.00008 2.05998 R17 2.07761 0.00020 -0.00055 0.00078 0.00024 2.07785 R18 2.06067 -0.00006 0.00037 -0.00046 -0.00008 2.06058 R19 1.82981 -0.00024 -0.00233 0.00205 -0.00028 1.82953 R20 2.06302 0.00037 -0.00075 0.00062 -0.00013 2.06289 R21 2.06228 0.00033 -0.00065 0.00034 -0.00030 2.06197 R22 2.06094 0.00055 -0.00105 0.00117 0.00012 2.06107 A1 1.88760 0.00003 0.00056 -0.00021 0.00035 1.88795 A2 1.88424 0.00018 -0.00305 0.00367 0.00062 1.88486 A3 1.91043 0.00004 -0.00061 -0.00012 -0.00074 1.90969 A4 1.94492 -0.00014 0.00008 0.00089 0.00096 1.94588 A5 1.94353 -0.00028 0.00273 -0.00436 -0.00164 1.94189 A6 1.89209 0.00019 0.00012 0.00037 0.00048 1.89256 A7 2.00143 0.00174 -0.00738 0.00920 0.00182 2.00325 A8 2.16156 0.00014 0.00433 -0.00125 0.00308 2.16464 A9 1.97277 0.00082 -0.00672 0.00492 -0.00180 1.97097 A10 2.14883 -0.00096 0.00241 -0.00372 -0.00132 2.14752 A11 3.04716 -0.00042 -0.01430 0.00279 -0.01152 3.03564 A12 2.22475 0.00002 0.00137 -0.00090 0.00048 2.22523 A13 2.08366 0.00007 -0.00335 0.00324 -0.00010 2.08356 A14 1.97459 -0.00009 0.00182 -0.00220 -0.00036 1.97423 A15 2.04714 0.00012 0.00170 -0.00061 0.00104 2.04819 A16 2.05809 -0.00002 -0.00053 -0.00043 -0.00102 2.05707 A17 2.01904 -0.00014 0.00201 -0.00229 -0.00032 2.01873 A18 1.91372 0.00006 -0.00018 0.00034 0.00015 1.91387 A19 1.91257 0.00003 0.00051 0.00032 0.00083 1.91339 A20 1.96099 0.00004 -0.00057 0.00045 -0.00012 1.96087 A21 1.89211 -0.00006 0.00056 -0.00059 -0.00003 1.89208 A22 1.89198 -0.00004 -0.00033 -0.00047 -0.00080 1.89118 A23 1.89110 -0.00003 0.00005 -0.00011 -0.00005 1.89104 A24 1.91285 0.00012 -0.00031 0.00079 0.00048 1.91333 A25 1.95836 -0.00008 0.00115 -0.00130 -0.00016 1.95820 A26 1.90786 -0.00006 0.00113 -0.00072 0.00041 1.90827 A27 1.88853 -0.00002 -0.00055 -0.00032 -0.00087 1.88766 A28 1.89953 -0.00000 -0.00130 0.00126 -0.00004 1.89949 A29 1.89579 0.00005 -0.00021 0.00037 0.00016 1.89595 A30 1.88086 0.00000 -0.00293 0.00059 -0.00235 1.87851 A31 1.91507 -0.00006 0.00046 -0.00034 0.00012 1.91520 A32 1.93744 -0.00019 0.00172 -0.00182 -0.00010 1.93734 A33 1.93600 0.00000 -0.00033 0.00014 -0.00019 1.93581 A34 1.88785 0.00014 -0.00094 0.00154 0.00059 1.88844 A35 1.89113 0.00002 -0.00072 0.00027 -0.00045 1.89068 A36 1.89507 0.00009 -0.00026 0.00030 0.00004 1.89510 D1 -3.13169 -0.00023 -0.02282 -0.00526 -0.02808 3.12342 D2 -1.02506 -0.00028 -0.02415 -0.00221 -0.02637 -1.05143 D3 1.03117 0.00008 -0.02612 0.00026 -0.02585 1.00532 D4 -3.14090 0.00005 -0.00248 -0.00272 -0.00520 3.13708 D5 -1.05518 0.00008 -0.00228 -0.00217 -0.00445 -1.05963 D6 1.05340 0.00006 -0.00168 -0.00293 -0.00461 1.04879 D7 1.07390 -0.00010 0.00086 -0.00760 -0.00675 1.06715 D8 -3.12356 -0.00008 0.00105 -0.00706 -0.00600 -3.12956 D9 -1.01499 -0.00010 0.00166 -0.00781 -0.00615 -1.02114 D10 -1.04116 -0.00005 -0.00123 -0.00565 -0.00688 -1.04804 D11 1.04457 -0.00003 -0.00103 -0.00511 -0.00613 1.03843 D12 -3.13005 -0.00004 -0.00042 -0.00586 -0.00629 -3.13633 D13 1.87332 -0.00009 -0.02802 0.00545 -0.02257 1.85075 D14 -1.27516 -0.00015 -0.02596 -0.00111 -0.02706 -1.30223 D15 2.54403 -0.00026 -0.00308 -0.00498 -0.00806 2.53597 D16 -0.58999 -0.00020 -0.00531 0.00219 -0.00312 -0.59311 D17 -0.49972 0.00031 0.02767 0.00885 0.03652 -0.46321 D18 2.63504 0.00026 0.02973 0.00236 0.03209 2.66713 D19 1.99760 -0.00017 0.00844 -0.00044 0.00799 2.00559 D20 -1.12218 -0.00021 0.01541 -0.00888 0.00653 -1.11565 D21 2.67020 -0.00013 0.00570 -0.00997 -0.00428 2.66592 D22 0.12860 -0.00001 -0.00012 -0.00357 -0.00369 0.12491 D23 -0.49206 -0.00009 -0.00097 -0.00192 -0.00289 -0.49496 D24 -3.03367 0.00003 -0.00679 0.00448 -0.00230 -3.03597 D25 0.68245 0.00002 -0.00024 -0.00525 -0.00551 0.67695 D26 2.75725 0.00000 0.00063 -0.00557 -0.00495 2.75230 D27 -1.42270 0.00001 0.00067 -0.00519 -0.00453 -1.42722 D28 -3.04582 -0.00006 0.00454 -0.01089 -0.00634 -3.05216 D29 -0.97103 -0.00008 0.00542 -0.01121 -0.00578 -0.97681 D30 1.13221 -0.00007 0.00546 -0.01083 -0.00536 1.12685 D31 -0.83401 -0.00006 0.00395 -0.00928 -0.00534 -0.83935 D32 1.26447 -0.00006 0.00379 -0.01000 -0.00621 1.25826 D33 -2.91449 -0.00009 0.00503 -0.01086 -0.00583 -2.92032 D34 2.89809 -0.00003 -0.00170 -0.00354 -0.00523 2.89286 D35 -1.28661 -0.00003 -0.00185 -0.00425 -0.00610 -1.29272 D36 0.81761 -0.00006 -0.00061 -0.00511 -0.00572 0.81189 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.108753 0.001800 NO RMS Displacement 0.028172 0.001200 NO Predicted change in Energy=-3.348407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659392 0.687972 -0.215612 2 8 0 1.284340 -0.480377 0.375943 3 6 0 2.372740 -0.961683 -0.311589 4 6 0 3.604212 -0.818301 0.082402 5 6 0 4.877683 -0.799072 0.427217 6 7 0 5.861067 0.053037 -0.035390 7 6 0 6.983782 0.322892 0.851357 8 1 0 7.261300 -0.589411 1.379713 9 1 0 7.841626 0.656240 0.265520 10 1 0 6.751516 1.096974 1.595896 11 6 0 5.457567 1.153080 -0.890924 12 1 0 4.797466 0.783456 -1.675751 13 1 0 4.923498 1.937249 -0.335175 14 1 0 6.341329 1.594036 -1.353011 15 1 0 5.248341 -1.530874 1.143332 16 8 0 2.024266 -1.634239 -1.470893 17 1 0 1.130387 -1.985463 -1.348722 18 6 0 -0.526677 1.072342 0.639867 19 1 0 -1.014278 1.953812 0.219242 20 1 0 -1.258714 0.264148 0.679261 21 1 0 -0.212836 1.306914 1.657727 22 1 0 1.403984 1.487979 -0.250778 23 1 0 0.352148 0.456981 -1.237743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451047 0.000000 3 C 2.380364 1.374398 0.000000 4 C 3.321089 2.362660 1.300888 0.000000 5 C 4.518684 3.607812 2.616681 1.319468 0.000000 6 N 5.243381 4.626030 3.643401 2.422086 1.380992 7 C 6.424143 5.775370 4.925880 3.648988 2.423706 8 H 6.911002 6.061640 5.186242 3.887120 2.575429 9 H 7.198401 6.655981 5.732316 4.490377 3.305909 10 H 6.368894 5.819478 5.200986 3.983022 2.910679 11 C 4.867736 4.657140 3.784707 2.875522 2.425831 12 H 4.389166 4.260138 3.284166 2.660936 2.633117 13 H 4.444950 4.426519 3.861441 3.083495 2.840914 14 H 5.865069 5.732853 4.833835 3.920662 3.322415 15 H 5.275268 4.172017 3.272592 2.082425 1.088918 16 O 2.971747 2.299934 1.384829 2.361082 3.527366 17 H 2.941603 2.294223 1.914996 3.087101 4.313202 18 C 1.512066 2.400078 3.667308 4.577067 5.723156 19 H 2.143041 3.351638 4.500421 5.388301 6.506676 20 H 2.158600 2.667104 3.958775 5.017567 6.232923 21 H 2.157144 2.660622 3.963576 4.644140 5.644707 22 H 1.093464 2.069183 2.634963 3.204830 4.213890 23 H 1.092020 2.086050 2.636884 3.734306 4.982994 6 7 8 9 10 6 N 0.000000 7 C 1.455896 0.000000 8 H 2.091867 1.090171 0.000000 9 H 2.092131 1.090973 1.769138 0.000000 10 H 2.131619 1.098858 1.774967 1.775525 0.000000 11 C 1.450808 2.460506 3.383123 2.695914 2.803877 12 H 2.086994 3.373184 4.158257 3.612704 3.823648 13 H 2.125831 2.873808 3.845798 3.243037 2.788682 14 H 2.083616 2.624460 3.616845 2.397915 3.018506 15 H 2.067268 2.556063 2.234778 3.504162 3.061035 16 O 4.430419 5.815497 6.053440 6.488690 6.261917 17 H 5.315981 6.665665 6.854299 7.390879 7.054735 18 C 6.503708 7.550722 7.997585 8.387000 7.340755 19 H 7.137798 8.187090 8.734979 8.950580 7.933279 20 H 7.158671 8.244502 8.591264 9.118174 8.105405 21 H 6.428930 7.308204 7.715960 8.199754 6.967789 22 H 4.687327 5.805711 6.425122 6.511650 5.670907 23 H 5.653053 6.954200 7.462063 7.641452 7.027874 11 12 13 14 15 11 C 0.000000 12 H 1.090095 0.000000 13 H 1.099549 1.773208 0.000000 14 H 1.090414 1.773334 1.778772 0.000000 15 H 3.374253 3.675138 3.784096 4.146254 0.000000 16 O 4.460163 3.684813 4.738241 5.391909 4.152050 17 H 5.365120 4.606661 5.550012 6.321926 4.834721 18 C 6.177460 5.813092 5.603854 7.170302 6.354608 19 H 6.615015 6.223914 5.963627 7.530364 7.226159 20 H 6.954431 6.518671 6.484450 7.978683 6.766035 21 H 6.218742 6.040629 5.545350 7.218314 6.175928 22 H 4.117460 3.747348 3.549077 5.059994 5.082922 23 H 5.164314 4.478760 4.889076 6.097251 5.796015 16 17 18 19 20 16 O 0.000000 17 H 0.968145 0.000000 18 C 4.276471 4.006310 0.000000 19 H 4.996341 4.751420 1.091636 0.000000 20 H 4.359472 3.857625 1.091150 1.768143 0.000000 21 H 4.841825 4.656472 1.090669 1.769188 1.771613 22 H 3.409057 3.653099 2.166438 2.507172 3.074523 23 H 2.687664 2.565834 2.162503 2.496083 2.511367 21 22 23 21 H 0.000000 22 H 2.507844 0.000000 23 H 3.070071 1.772967 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561232 -0.695578 -0.370008 2 8 0 1.930972 0.164502 0.614152 3 6 0 0.871779 0.901530 0.141001 4 6 0 -0.373700 0.645439 0.415790 5 6 0 -1.658044 0.523816 0.692677 6 7 0 -2.635627 -0.056922 -0.091042 7 6 0 -3.790263 -0.624052 0.590729 8 1 0 -4.074261 0.016620 1.425807 9 1 0 -4.632118 -0.682174 -0.100735 10 1 0 -3.592049 -1.632374 0.979942 11 6 0 -2.217111 -0.745964 -1.297238 12 1 0 -1.526993 -0.115638 -1.858250 13 1 0 -1.711142 -1.697224 -1.077903 14 1 0 -3.090254 -0.950756 -1.917467 15 1 0 -2.043500 0.927375 1.627720 16 8 0 1.266488 1.964114 -0.654530 17 1 0 2.159945 2.218501 -0.381900 18 6 0 3.713620 -1.411136 0.298067 19 1 0 4.204367 -2.070421 -0.420389 20 1 0 4.453522 -0.699916 0.668633 21 1 0 3.363428 -2.016203 1.135216 22 1 0 1.808740 -1.400607 -0.733813 23 1 0 2.904930 -0.091985 -1.212656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3975076 0.5588253 0.5142627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2708584959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.57D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.91D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003159 -0.000691 -0.000692 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1281 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1449 802. Error on total polarization charges = 0.01433 SCF Done: E(RB3LYP) = -479.849309403 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168191 -0.000401484 0.000886314 2 8 -0.000326797 0.000844415 0.000071010 3 6 -0.001433245 -0.001656225 -0.000835047 4 6 0.001028730 0.000706112 -0.000443625 5 6 -0.000283664 -0.000722272 0.000601004 6 7 0.000396593 0.000027620 -0.000432768 7 6 0.000073379 0.000007060 0.000155869 8 1 0.000051827 -0.000033721 0.000012814 9 1 0.000050615 -0.000018223 -0.000046552 10 1 -0.000011356 0.000161217 0.000104989 11 6 -0.000100015 0.000173781 -0.000307129 12 1 0.000064022 0.000025477 -0.000023025 13 1 -0.000072653 0.000072142 0.000119733 14 1 -0.000000173 -0.000025578 0.000084791 15 1 0.000035220 0.000093493 0.000047157 16 8 0.000569840 0.000208958 0.000740345 17 1 0.000060176 0.000176171 -0.000207855 18 6 0.000070008 -0.000001876 -0.000252762 19 1 -0.000083079 0.000363470 -0.000185721 20 1 -0.000198679 -0.000370032 -0.000056506 21 1 0.000181499 0.000103961 0.000490984 22 1 0.000105465 0.000476418 0.000116812 23 1 -0.000345906 -0.000210884 -0.000640830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656225 RMS 0.000436472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179609 RMS 0.000282884 Search for a local minimum. Step number 28 out of a maximum of 104 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 24 25 26 27 28 DE= -3.81D-05 DEPred=-3.35D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.5553D+00 2.4822D-01 Trust test= 1.14D+00 RLast= 8.27D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 ITU= -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00268 0.00311 0.00426 0.00588 0.00726 Eigenvalues --- 0.00837 0.01141 0.01536 0.02386 0.03043 Eigenvalues --- 0.05405 0.05670 0.05722 0.05817 0.05855 Eigenvalues --- 0.07277 0.07292 0.07518 0.07625 0.08073 Eigenvalues --- 0.10897 0.11421 0.14165 0.14860 0.15899 Eigenvalues --- 0.15985 0.15990 0.16002 0.16014 0.16028 Eigenvalues --- 0.16145 0.16219 0.16281 0.16474 0.21425 Eigenvalues --- 0.21777 0.22168 0.22449 0.24858 0.27886 Eigenvalues --- 0.29643 0.31586 0.34155 0.34289 0.34391 Eigenvalues --- 0.34576 0.34580 0.34616 0.34635 0.34718 Eigenvalues --- 0.35009 0.35033 0.35495 0.36485 0.37650 Eigenvalues --- 0.37945 0.38655 0.44402 0.48931 0.51652 Eigenvalues --- 0.54501 0.60701 0.72843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 RFO step: Lambda=-4.17780879D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17049 -1.22135 -0.01039 0.06125 Iteration 1 RMS(Cart)= 0.02500313 RMS(Int)= 0.00039812 Iteration 2 RMS(Cart)= 0.00048511 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74208 -0.00014 -0.00054 -0.00046 -0.00100 2.74108 R2 2.85739 0.00005 0.00062 -0.00025 0.00037 2.85776 R3 2.06635 0.00042 -0.00057 0.00090 0.00033 2.06668 R4 2.06362 0.00074 0.00190 0.00017 0.00207 2.06569 R5 2.59724 0.00084 0.00155 -0.00006 0.00149 2.59873 R6 2.45832 0.00118 -0.00106 0.00299 0.00193 2.46025 R7 2.61695 -0.00079 -0.00127 -0.00120 -0.00246 2.61449 R8 2.49343 0.00028 -0.00073 0.00070 -0.00003 2.49340 R9 2.60970 0.00067 0.00040 0.00126 0.00166 2.61135 R10 2.05776 -0.00002 0.00036 -0.00029 0.00007 2.05783 R11 2.75124 0.00029 -0.00043 0.00088 0.00045 2.75169 R12 2.74163 0.00029 -0.00043 0.00105 0.00062 2.74225 R13 2.06012 0.00005 -0.00005 0.00014 0.00009 2.06021 R14 2.06164 0.00006 0.00003 0.00005 0.00008 2.06171 R15 2.07654 0.00019 0.00044 0.00011 0.00054 2.07708 R16 2.05998 -0.00003 0.00003 0.00002 0.00005 2.06003 R17 2.07785 0.00015 0.00036 0.00008 0.00045 2.07829 R18 2.06058 -0.00005 -0.00015 -0.00008 -0.00023 2.06035 R19 1.82953 -0.00015 0.00004 -0.00092 -0.00088 1.82865 R20 2.06289 0.00040 0.00008 0.00057 0.00065 2.06355 R21 2.06197 0.00041 -0.00012 0.00067 0.00055 2.06253 R22 2.06107 0.00053 0.00044 0.00065 0.00109 2.06216 A1 1.88795 0.00003 0.00023 0.00002 0.00025 1.88820 A2 1.88486 0.00016 0.00137 -0.00027 0.00110 1.88596 A3 1.90969 0.00002 -0.00073 0.00095 0.00023 1.90992 A4 1.94588 -0.00022 0.00095 -0.00172 -0.00077 1.94511 A5 1.94189 -0.00012 -0.00237 0.00097 -0.00140 1.94049 A6 1.89256 0.00015 0.00061 0.00005 0.00066 1.89323 A7 2.00325 0.00106 0.00374 -0.00073 0.00300 2.00625 A8 2.16464 -0.00027 0.00250 -0.00173 0.00076 2.16540 A9 1.97097 0.00079 -0.00058 0.00144 0.00086 1.97183 A10 2.14752 -0.00051 -0.00196 0.00033 -0.00162 2.14589 A11 3.03564 -0.00000 -0.00986 0.00549 -0.00437 3.03127 A12 2.22523 -0.00010 0.00022 -0.00113 -0.00092 2.22432 A13 2.08356 0.00012 0.00051 0.00088 0.00140 2.08496 A14 1.97423 -0.00001 -0.00070 0.00025 -0.00045 1.97378 A15 2.04819 -0.00002 0.00071 -0.00156 -0.00085 2.04734 A16 2.05707 0.00007 -0.00127 -0.00041 -0.00167 2.05540 A17 2.01873 -0.00009 -0.00083 -0.00046 -0.00129 2.01743 A18 1.91387 0.00004 0.00018 0.00014 0.00031 1.91419 A19 1.91339 -0.00004 0.00086 -0.00087 -0.00000 1.91339 A20 1.96087 0.00003 -0.00006 0.00023 0.00017 1.96104 A21 1.89208 -0.00003 -0.00015 -0.00012 -0.00027 1.89181 A22 1.89118 0.00000 -0.00080 0.00056 -0.00024 1.89094 A23 1.89104 -0.00000 -0.00006 0.00006 0.00000 1.89105 A24 1.91333 0.00008 0.00063 0.00015 0.00079 1.91412 A25 1.95820 -0.00008 -0.00036 -0.00004 -0.00040 1.95780 A26 1.90827 -0.00009 0.00019 -0.00064 -0.00045 1.90783 A27 1.88766 0.00003 -0.00084 0.00061 -0.00023 1.88743 A28 1.89949 0.00001 0.00014 -0.00001 0.00013 1.89961 A29 1.89595 0.00004 0.00024 -0.00007 0.00018 1.89612 A30 1.87851 0.00023 -0.00176 0.00167 -0.00008 1.87843 A31 1.91520 -0.00009 0.00001 -0.00057 -0.00056 1.91463 A32 1.93734 -0.00015 -0.00049 -0.00021 -0.00070 1.93664 A33 1.93581 0.00000 -0.00014 0.00005 -0.00009 1.93571 A34 1.88844 0.00013 0.00086 0.00031 0.00117 1.88961 A35 1.89068 0.00004 -0.00034 0.00017 -0.00017 1.89051 A36 1.89510 0.00008 0.00012 0.00028 0.00041 1.89551 D1 3.12342 -0.00005 -0.02619 0.00304 -0.02315 3.10027 D2 -1.05143 -0.00021 -0.02412 0.00083 -0.02329 -1.07472 D3 1.00532 0.00007 -0.02300 0.00127 -0.02174 0.98358 D4 3.13708 0.00002 -0.00524 -0.00139 -0.00663 3.13045 D5 -1.05963 0.00002 -0.00447 -0.00151 -0.00598 -1.06561 D6 1.04879 0.00002 -0.00474 -0.00126 -0.00600 1.04279 D7 1.06715 -0.00006 -0.00763 -0.00006 -0.00769 1.05946 D8 -3.12956 -0.00005 -0.00685 -0.00018 -0.00704 -3.13660 D9 -1.02114 -0.00005 -0.00712 0.00007 -0.00706 -1.02820 D10 -1.04804 -0.00001 -0.00743 0.00039 -0.00704 -1.05508 D11 1.03843 -0.00001 -0.00665 0.00027 -0.00639 1.03205 D12 -3.13633 -0.00001 -0.00692 0.00052 -0.00640 3.14045 D13 1.85075 -0.00021 -0.01761 -0.00879 -0.02640 1.82435 D14 -1.30223 0.00002 -0.02292 -0.00429 -0.02722 -1.32944 D15 2.53597 0.00002 -0.00781 0.00397 -0.00384 2.53213 D16 -0.59311 -0.00023 -0.00198 -0.00098 -0.00296 -0.59608 D17 -0.46321 0.00007 0.03822 -0.00333 0.03489 -0.42831 D18 2.66713 0.00029 0.03299 0.00111 0.03411 2.70124 D19 2.00559 -0.00002 0.00635 -0.00232 0.00403 2.00962 D20 -1.11565 -0.00011 0.00449 -0.00282 0.00167 -1.11398 D21 2.66592 -0.00011 -0.00577 -0.00202 -0.00779 2.65813 D22 0.12491 -0.00002 -0.00320 0.00224 -0.00096 0.12395 D23 -0.49496 -0.00002 -0.00399 -0.00155 -0.00554 -0.50050 D24 -3.03597 0.00007 -0.00142 0.00272 0.00130 -3.03467 D25 0.67695 0.00003 -0.00512 0.00406 -0.00105 0.67590 D26 2.75230 -0.00001 -0.00467 0.00347 -0.00119 2.75111 D27 -1.42722 -0.00002 -0.00418 0.00311 -0.00107 -1.42830 D28 -3.05216 0.00000 -0.00779 -0.00008 -0.00787 -3.06003 D29 -0.97681 -0.00004 -0.00734 -0.00067 -0.00801 -0.98482 D30 1.12685 -0.00005 -0.00686 -0.00103 -0.00789 1.11896 D31 -0.83935 -0.00008 -0.00848 -0.00565 -0.01413 -0.85348 D32 1.25826 -0.00003 -0.00935 -0.00480 -0.01414 1.24411 D33 -2.92032 -0.00009 -0.00914 -0.00534 -0.01448 -2.93481 D34 2.89286 -0.00002 -0.00647 -0.00109 -0.00756 2.88530 D35 -1.29272 0.00003 -0.00734 -0.00023 -0.00758 -1.30029 D36 0.81189 -0.00003 -0.00714 -0.00078 -0.00792 0.80397 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.107081 0.001800 NO RMS Displacement 0.025043 0.001200 NO Predicted change in Energy=-2.090964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673027 0.701524 -0.199056 2 8 0 1.281745 -0.481701 0.378388 3 6 0 2.371910 -0.965924 -0.305872 4 6 0 3.604248 -0.817987 0.087092 5 6 0 4.878352 -0.800048 0.429571 6 7 0 5.862810 0.048182 -0.040440 7 6 0 6.982804 0.328198 0.846987 8 1 0 7.258675 -0.577823 1.386985 9 1 0 7.842715 0.654498 0.260141 10 1 0 6.748318 1.111092 1.581979 11 6 0 5.457042 1.142916 -0.902241 12 1 0 4.806186 0.766647 -1.691652 13 1 0 4.912060 1.924020 -0.352334 14 1 0 6.341024 1.589799 -1.357877 15 1 0 5.249389 -1.526864 1.150609 16 8 0 2.026520 -1.647411 -1.459313 17 1 0 1.122030 -1.972749 -1.347715 18 6 0 -0.535624 1.064901 0.634046 19 1 0 -1.007438 1.961487 0.226676 20 1 0 -1.270987 0.258397 0.627723 21 1 0 -0.249684 1.267231 1.667544 22 1 0 1.417585 1.502558 -0.194113 23 1 0 0.391434 0.496750 -1.235240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450518 0.000000 3 C 2.382854 1.375188 0.000000 4 C 3.314038 2.364733 1.301907 0.000000 5 C 4.509396 3.611032 2.617374 1.319453 0.000000 6 N 5.233150 4.630588 3.644893 2.422316 1.381868 7 C 6.406782 5.777334 4.925868 3.647714 2.424024 8 H 6.893693 6.062194 5.186218 3.886160 2.575259 9 H 7.184532 6.659674 5.733746 4.490296 3.306336 10 H 6.344209 5.819711 5.199127 3.980102 2.911576 11 C 4.855522 4.659667 3.784297 2.873458 2.425637 12 H 4.394893 4.273771 3.293613 2.668267 2.638054 13 H 4.414452 4.415953 3.847895 3.069539 2.834266 14 H 5.853040 5.736029 4.836558 3.921136 3.323514 15 H 5.265966 4.175031 3.273511 2.083282 1.088956 16 O 2.989596 2.300155 1.383526 2.359774 3.524039 17 H 2.944955 2.286518 1.913462 3.090882 4.317862 18 C 1.512263 2.400035 3.668985 4.580717 5.729833 19 H 2.143062 3.351498 4.502592 5.386335 6.504596 20 H 2.158499 2.669523 3.954903 5.021833 6.242912 21 H 2.157688 2.658188 3.969144 4.658192 5.665949 22 H 1.093639 2.069660 2.648892 3.200860 4.203319 23 H 1.093117 2.086580 2.631621 3.714737 4.958399 6 7 8 9 10 6 N 0.000000 7 C 1.456133 0.000000 8 H 2.092334 1.090219 0.000000 9 H 2.092365 1.091012 1.769038 0.000000 10 H 2.132170 1.099145 1.775083 1.775793 0.000000 11 C 1.451134 2.459982 3.383397 2.698355 2.799956 12 H 2.087857 3.372624 4.159364 3.611451 3.821934 13 H 2.126023 2.876282 3.845914 3.252007 2.788237 14 H 2.083486 2.620104 3.615928 2.397466 3.006294 15 H 2.067765 2.556985 2.234677 3.503800 3.064585 16 O 4.427793 5.812641 6.051518 6.487174 6.257329 17 H 5.316778 6.667814 6.861692 7.392918 7.053248 18 C 6.513724 7.557435 8.001034 8.396714 7.345510 19 H 7.136693 8.179020 8.724851 8.946203 7.919076 20 H 7.168102 8.256998 8.604119 9.129708 8.120772 21 H 6.462652 7.339208 7.736820 8.236695 7.000266 22 H 4.679621 5.782272 6.398921 6.496757 5.632448 23 H 5.618249 6.914495 7.428982 7.601489 6.980266 11 12 13 14 15 11 C 0.000000 12 H 1.090120 0.000000 13 H 1.099785 1.773272 0.000000 14 H 1.090290 1.773334 1.778976 0.000000 15 H 3.374172 3.679004 3.779052 4.147018 0.000000 16 O 4.456987 3.688929 4.723014 5.394882 4.148868 17 H 5.357065 4.603867 5.526294 6.318999 4.845155 18 C 6.186947 5.833760 5.602526 7.178548 6.360067 19 H 6.613170 6.237455 5.947866 7.526543 7.222889 20 H 6.956259 6.524557 6.478031 7.978593 6.780551 21 H 6.259870 6.090698 5.581656 7.259108 6.189829 22 H 4.116795 3.777142 3.523354 5.059863 5.066399 23 H 5.117500 4.446481 4.822104 6.050406 5.778150 16 17 18 19 20 16 O 0.000000 17 H 0.967679 0.000000 18 C 4.278244 3.987796 0.000000 19 H 5.007155 4.742526 1.091982 0.000000 20 H 4.342969 3.821898 1.091442 1.769410 0.000000 21 H 4.842879 4.633666 1.091246 1.769826 1.772578 22 H 3.448744 3.673678 2.166198 2.503680 3.074373 23 H 2.705761 2.577761 2.162513 2.497898 2.508204 21 22 23 21 H 0.000000 22 H 2.510165 0.000000 23 H 3.070966 1.774424 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547188 -0.715036 -0.363350 2 8 0 1.934784 0.168305 0.610647 3 6 0 0.872259 0.903451 0.139749 4 6 0 -0.373384 0.643898 0.415370 5 6 0 -1.657664 0.524678 0.693523 6 7 0 -2.636943 -0.054459 -0.090807 7 6 0 -3.787270 -0.628798 0.592716 8 1 0 -4.069117 0.005575 1.433376 9 1 0 -4.632271 -0.684252 -0.095183 10 1 0 -3.585055 -1.639449 0.974573 11 6 0 -2.217472 -0.742039 -1.297898 12 1 0 -1.537939 -0.105884 -1.865263 13 1 0 -1.699145 -1.686897 -1.078560 14 1 0 -3.092041 -0.958709 -1.911831 15 1 0 -2.042380 0.926194 1.629794 16 8 0 1.261439 1.968349 -0.653143 17 1 0 2.165790 2.204849 -0.402906 18 6 0 3.724923 -1.398696 0.294291 19 1 0 4.198583 -2.079908 -0.415652 20 1 0 4.469594 -0.668982 0.617136 21 1 0 3.404552 -1.976689 1.162683 22 1 0 1.793435 -1.438961 -0.685581 23 1 0 2.863327 -0.133655 -1.233383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3974968 0.5588781 0.5141881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.2126622897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.63D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.07D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001015 -0.000491 -0.000322 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10378800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1359 1115. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1283 313. Error on total polarization charges = 0.01438 SCF Done: E(RB3LYP) = -479.849336853 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002188 -0.000277276 0.000216767 2 8 0.000017912 0.000384809 -0.000102619 3 6 -0.000292501 -0.000939610 -0.000061770 4 6 0.000022335 0.000485576 -0.000529781 5 6 -0.000022220 -0.000328029 0.000482879 6 7 0.000049442 0.000015011 -0.000208720 7 6 0.000113511 0.000058828 0.000229962 8 1 0.000005389 -0.000033839 -0.000027917 9 1 0.000026136 0.000003539 -0.000031584 10 1 -0.000013328 0.000026279 -0.000009522 11 6 -0.000128659 0.000186920 -0.000154924 12 1 0.000039596 -0.000024040 -0.000000554 13 1 0.000019996 -0.000005286 0.000045096 14 1 0.000020593 -0.000018216 0.000029695 15 1 0.000008290 0.000006026 -0.000060144 16 8 0.000350879 0.000318683 0.000382757 17 1 -0.000267620 -0.000085990 -0.000125634 18 6 0.000103369 0.000019804 -0.000079726 19 1 -0.000048392 0.000136341 -0.000082367 20 1 -0.000134220 -0.000141515 -0.000004394 21 1 0.000075765 0.000021701 0.000152792 22 1 0.000113968 0.000264561 0.000061125 23 1 -0.000058053 -0.000074276 -0.000121418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939610 RMS 0.000208788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348848 RMS 0.000109194 Search for a local minimum. Step number 29 out of a maximum of 104 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 25 26 27 28 29 DE= -2.74D-05 DEPred=-2.09D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.5553D+00 2.5033D-01 Trust test= 1.31D+00 RLast= 8.34D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 ITU= 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00312 0.00426 0.00589 0.00736 Eigenvalues --- 0.00842 0.01133 0.01534 0.02393 0.03048 Eigenvalues --- 0.05433 0.05676 0.05759 0.05829 0.06002 Eigenvalues --- 0.07279 0.07290 0.07541 0.07626 0.08083 Eigenvalues --- 0.11160 0.11457 0.14254 0.14730 0.15793 Eigenvalues --- 0.15971 0.15995 0.16004 0.16017 0.16018 Eigenvalues --- 0.16083 0.16222 0.16300 0.16510 0.21420 Eigenvalues --- 0.21541 0.22123 0.22378 0.24873 0.26703 Eigenvalues --- 0.29943 0.30993 0.34178 0.34297 0.34482 Eigenvalues --- 0.34578 0.34600 0.34616 0.34653 0.34769 Eigenvalues --- 0.35010 0.35040 0.35477 0.36495 0.37619 Eigenvalues --- 0.37856 0.38370 0.44347 0.49198 0.52092 Eigenvalues --- 0.54366 0.61741 0.70231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 RFO step: Lambda=-1.02432869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86537 -1.24808 0.39381 0.06191 -0.07301 Iteration 1 RMS(Cart)= 0.01899734 RMS(Int)= 0.00020476 Iteration 2 RMS(Cart)= 0.00026556 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74108 -0.00012 -0.00036 -0.00027 -0.00063 2.74045 R2 2.85776 0.00000 -0.00012 0.00022 0.00010 2.85787 R3 2.06668 0.00027 0.00037 0.00020 0.00057 2.06725 R4 2.06569 0.00014 0.00076 -0.00024 0.00052 2.06621 R5 2.59873 0.00008 0.00063 -0.00006 0.00058 2.59931 R6 2.46025 0.00011 0.00184 -0.00209 -0.00024 2.46000 R7 2.61449 -0.00035 -0.00059 -0.00135 -0.00194 2.61255 R8 2.49340 0.00019 0.00019 -0.00008 0.00011 2.49351 R9 2.61135 0.00027 0.00058 0.00040 0.00098 2.61234 R10 2.05783 -0.00004 -0.00004 -0.00008 -0.00012 2.05771 R11 2.75169 0.00021 0.00024 0.00042 0.00066 2.75235 R12 2.74225 0.00017 0.00040 0.00014 0.00054 2.74278 R13 2.06021 0.00002 0.00008 -0.00006 0.00002 2.06024 R14 2.06171 0.00004 0.00004 0.00002 0.00006 2.06177 R15 2.07708 0.00002 0.00022 -0.00015 0.00007 2.07716 R16 2.06003 -0.00002 0.00010 -0.00010 -0.00001 2.06002 R17 2.07829 0.00001 0.00018 -0.00013 0.00005 2.07834 R18 2.06035 -0.00000 -0.00009 0.00000 -0.00009 2.06026 R19 1.82865 0.00026 -0.00115 0.00164 0.00049 1.82914 R20 2.06355 0.00016 0.00039 -0.00004 0.00035 2.06389 R21 2.06253 0.00020 0.00039 0.00001 0.00040 2.06293 R22 2.06216 0.00017 0.00060 -0.00022 0.00039 2.06254 A1 1.88820 0.00005 0.00025 0.00029 0.00054 1.88874 A2 1.88596 0.00005 -0.00002 0.00037 0.00035 1.88631 A3 1.90992 -0.00004 0.00033 -0.00054 -0.00022 1.90970 A4 1.94511 -0.00012 -0.00093 0.00019 -0.00074 1.94437 A5 1.94049 -0.00001 0.00001 -0.00034 -0.00033 1.94016 A6 1.89323 0.00006 0.00038 0.00004 0.00042 1.89365 A7 2.00625 0.00017 0.00009 0.00057 0.00067 2.00692 A8 2.16540 -0.00031 0.00063 -0.00077 -0.00014 2.16526 A9 1.97183 0.00025 -0.00025 0.00026 0.00001 1.97183 A10 2.14589 0.00006 -0.00037 0.00053 0.00016 2.14605 A11 3.03127 0.00014 -0.00315 0.00204 -0.00111 3.03017 A12 2.22432 -0.00008 -0.00062 -0.00017 -0.00079 2.22353 A13 2.08496 0.00006 0.00048 0.00036 0.00084 2.08580 A14 1.97378 0.00003 0.00014 -0.00019 -0.00005 1.97373 A15 2.04734 -0.00006 -0.00064 -0.00055 -0.00122 2.04612 A16 2.05540 0.00006 -0.00108 -0.00001 -0.00112 2.05429 A17 2.01743 -0.00001 -0.00049 -0.00032 -0.00083 2.01660 A18 1.91419 -0.00003 0.00019 -0.00043 -0.00024 1.91395 A19 1.91339 -0.00002 -0.00020 0.00017 -0.00003 1.91337 A20 1.96104 -0.00001 0.00008 -0.00017 -0.00009 1.96095 A21 1.89181 0.00001 -0.00009 0.00004 -0.00005 1.89176 A22 1.89094 0.00004 -0.00002 0.00027 0.00025 1.89119 A23 1.89105 0.00001 0.00003 0.00013 0.00016 1.89120 A24 1.91412 -0.00001 0.00042 -0.00023 0.00019 1.91431 A25 1.95780 -0.00005 -0.00004 -0.00034 -0.00038 1.95742 A26 1.90783 -0.00005 -0.00024 -0.00026 -0.00050 1.90733 A27 1.88743 0.00006 -0.00003 0.00035 0.00032 1.88775 A28 1.89961 0.00002 -0.00014 0.00024 0.00010 1.89971 A29 1.89612 0.00003 0.00004 0.00026 0.00029 1.89641 A30 1.87843 0.00026 -0.00008 0.00110 0.00102 1.87945 A31 1.91463 -0.00004 -0.00040 0.00012 -0.00029 1.91434 A32 1.93664 0.00002 -0.00015 0.00057 0.00043 1.93707 A33 1.93571 -0.00004 -0.00009 -0.00040 -0.00049 1.93522 A34 1.88961 0.00001 0.00057 -0.00026 0.00032 1.88993 A35 1.89051 0.00003 -0.00017 0.00008 -0.00009 1.89042 A36 1.89551 0.00002 0.00026 -0.00013 0.00014 1.89565 D1 3.10027 0.00001 -0.01579 0.00037 -0.01542 3.08485 D2 -1.07472 -0.00006 -0.01678 0.00098 -0.01580 -1.09052 D3 0.98358 0.00001 -0.01616 0.00093 -0.01522 0.96836 D4 3.13045 0.00001 -0.00452 0.00073 -0.00379 3.12666 D5 -1.06561 0.00001 -0.00416 0.00084 -0.00332 -1.06893 D6 1.04279 0.00002 -0.00399 0.00080 -0.00319 1.03960 D7 1.05946 -0.00002 -0.00411 -0.00001 -0.00412 1.05534 D8 -3.13660 -0.00002 -0.00375 0.00010 -0.00365 -3.14024 D9 -1.02820 -0.00001 -0.00358 0.00006 -0.00352 -1.03171 D10 -1.05508 -0.00001 -0.00395 0.00004 -0.00391 -1.05899 D11 1.03205 -0.00000 -0.00359 0.00015 -0.00344 1.02861 D12 3.14045 -0.00000 -0.00342 0.00011 -0.00331 3.13714 D13 1.82435 -0.00019 -0.02252 -0.00258 -0.02511 1.79924 D14 -1.32944 0.00008 -0.02121 -0.00121 -0.02242 -1.35186 D15 2.53213 0.00024 -0.00150 0.00119 -0.00031 2.53182 D16 -0.59608 -0.00007 -0.00295 -0.00032 -0.00326 -0.59934 D17 -0.42831 -0.00007 0.02221 -0.00188 0.02034 -0.40798 D18 2.70124 0.00020 0.02352 -0.00053 0.02299 2.72423 D19 2.00962 0.00013 0.00312 0.00394 0.00705 2.01667 D20 -1.11398 0.00010 0.00262 0.00447 0.00709 -1.10689 D21 2.65813 -0.00003 -0.00396 -0.00025 -0.00421 2.65392 D22 0.12395 -0.00000 -0.00003 0.00134 0.00131 0.12526 D23 -0.50050 0.00000 -0.00349 -0.00074 -0.00423 -0.50473 D24 -3.03467 0.00003 0.00045 0.00084 0.00129 -3.03339 D25 0.67590 0.00002 0.00046 0.00258 0.00304 0.67893 D26 2.75111 -0.00000 0.00035 0.00247 0.00282 2.75393 D27 -1.42830 -0.00001 0.00030 0.00265 0.00294 -1.42536 D28 -3.06003 0.00002 -0.00360 0.00114 -0.00246 -3.06249 D29 -0.98482 -0.00001 -0.00371 0.00103 -0.00268 -0.98750 D30 1.11896 -0.00001 -0.00376 0.00120 -0.00255 1.11641 D31 -0.85348 -0.00004 -0.00849 -0.00167 -0.01016 -0.86364 D32 1.24411 -0.00001 -0.00827 -0.00160 -0.00987 1.23424 D33 -2.93481 -0.00004 -0.00842 -0.00167 -0.01009 -2.94490 D34 2.88530 -0.00000 -0.00458 -0.00003 -0.00461 2.88069 D35 -1.30029 0.00003 -0.00436 0.00004 -0.00432 -1.30461 D36 0.80397 0.00001 -0.00451 -0.00003 -0.00454 0.79944 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.077116 0.001800 NO RMS Displacement 0.019035 0.001200 NO Predicted change in Energy=-4.906821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689958 0.709378 -0.187717 2 8 0 1.280892 -0.487003 0.380173 3 6 0 2.370859 -0.976423 -0.301314 4 6 0 3.603371 -0.824041 0.088968 5 6 0 4.878049 -0.803395 0.429376 6 7 0 5.860025 0.046313 -0.044670 7 6 0 6.978130 0.333918 0.843287 8 1 0 7.257906 -0.569687 1.385343 9 1 0 7.836961 0.663059 0.256390 10 1 0 6.739043 1.117305 1.576326 11 6 0 5.448218 1.139068 -0.906595 12 1 0 4.803854 0.758622 -1.699318 13 1 0 4.894529 1.914489 -0.357291 14 1 0 6.330416 1.593894 -1.357692 15 1 0 5.252229 -1.527840 1.151079 16 8 0 2.025068 -1.664767 -1.449319 17 1 0 1.113763 -1.973473 -1.343819 18 6 0 -0.533443 1.064950 0.627121 19 1 0 -0.989710 1.973587 0.228339 20 1 0 -1.274672 0.264420 0.589178 21 1 0 -0.267384 1.244191 1.670360 22 1 0 1.438130 1.506724 -0.153305 23 1 0 0.427947 0.524404 -1.233011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450183 0.000000 3 C 2.383329 1.375494 0.000000 4 C 3.303922 2.364805 1.301778 0.000000 5 C 4.495485 3.611379 2.617222 1.319511 0.000000 6 N 5.214375 4.629619 3.645015 2.422367 1.382389 7 C 6.383184 5.774678 4.924840 3.646761 2.423869 8 H 6.873752 6.061510 5.185892 3.885990 2.575308 9 H 7.160938 6.657327 5.733865 4.490299 3.306898 10 H 6.314245 5.813433 5.195216 3.976619 2.909963 11 C 4.831403 4.654727 3.783095 2.872004 2.425505 12 H 4.383093 4.276345 3.299131 2.672817 2.641352 13 H 4.377153 4.401067 3.837893 3.060357 2.829490 14 H 5.828034 5.731318 4.837413 3.921226 3.324151 15 H 5.254697 4.177219 3.273500 2.083782 1.088892 16 O 3.001787 2.299558 1.382499 2.358853 3.522919 17 H 2.951927 2.282471 1.913430 3.093900 4.322401 18 C 1.512317 2.400282 3.669355 4.579424 5.728356 19 H 2.143038 3.351595 4.502945 5.379827 6.494816 20 H 2.159010 2.671933 3.952539 5.022973 6.246738 21 H 2.157540 2.656835 3.972272 4.664882 5.675220 22 H 1.093941 2.069848 2.656672 3.190521 4.184400 23 H 1.093392 2.086342 2.625918 3.694489 4.932543 6 7 8 9 10 6 N 0.000000 7 C 1.456483 0.000000 8 H 2.092479 1.090230 0.000000 9 H 2.092675 1.091042 1.769040 0.000000 10 H 2.132446 1.099183 1.775284 1.775949 0.000000 11 C 1.451418 2.459875 3.383459 2.699113 2.798500 12 H 2.088238 3.372342 4.159557 3.610216 3.821447 13 H 2.126028 2.877670 3.846226 3.255854 2.788658 14 H 2.083339 2.617514 3.614632 2.396120 3.000429 15 H 2.068137 2.557266 2.235101 3.504475 3.064024 16 O 4.428061 5.812366 6.051207 6.488938 6.254280 17 H 5.319241 6.670704 6.868001 7.396848 7.051520 18 C 6.508868 7.550157 7.997004 8.388243 7.334357 19 H 7.120940 8.158011 8.708046 8.923474 7.892016 20 H 7.166117 8.257006 8.610140 9.126419 8.119206 21 H 6.474672 7.349157 7.746055 8.247268 7.008207 22 H 4.658085 5.749806 6.367787 6.467199 5.589540 23 H 5.581056 6.874023 7.396023 7.558507 6.933531 11 12 13 14 15 11 C 0.000000 12 H 1.090116 0.000000 13 H 1.099811 1.773496 0.000000 14 H 1.090242 1.773353 1.779144 0.000000 15 H 3.374142 3.681537 3.775283 4.147486 0.000000 16 O 4.458026 3.695533 4.715655 5.400304 4.146732 17 H 5.354118 4.605160 5.512139 6.319792 4.852835 18 C 6.175601 5.830343 5.581547 7.164624 6.361690 19 H 6.590252 6.225543 5.913605 7.499594 7.216179 20 H 6.942593 6.513826 6.455817 7.962109 6.791787 21 H 6.270554 6.108025 5.586234 7.267899 6.198381 22 H 4.096757 3.778612 3.486341 5.039108 5.045527 23 H 5.068282 4.406911 4.759157 5.999875 5.759278 16 17 18 19 20 16 O 0.000000 17 H 0.967940 0.000000 18 C 4.278894 3.978681 0.000000 19 H 5.014084 4.740840 1.092166 0.000000 20 H 4.331919 3.801219 1.091653 1.769931 0.000000 21 H 4.842496 4.620195 1.091450 1.770084 1.773002 22 H 3.475989 3.692466 2.165948 2.501604 3.074719 23 H 2.718465 2.592684 2.162534 2.499086 2.507364 21 22 23 21 H 0.000000 22 H 2.510669 0.000000 23 H 3.071017 1.775159 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529083 -0.732232 -0.354390 2 8 0 1.936074 0.175054 0.609043 3 6 0 0.873445 0.910116 0.137357 4 6 0 -0.372138 0.650175 0.412272 5 6 0 -1.656717 0.531982 0.689752 6 7 0 -2.634321 -0.053596 -0.092802 7 6 0 -3.782339 -0.628965 0.594473 8 1 0 -4.067205 0.009824 1.430775 9 1 0 -4.626981 -0.692808 -0.093188 10 1 0 -3.575344 -1.636142 0.982999 11 6 0 -2.210135 -0.749986 -1.293519 12 1 0 -1.537341 -0.113680 -1.868687 13 1 0 -1.683032 -1.687745 -1.064708 14 1 0 -3.083812 -0.980860 -1.903448 15 1 0 -2.043611 0.939327 1.622528 16 8 0 1.262427 1.972289 -0.657492 17 1 0 2.173870 2.197466 -0.421964 18 6 0 3.722688 -1.396683 0.294389 19 1 0 4.179539 -2.098186 -0.407043 20 1 0 4.474600 -0.658130 0.578774 21 1 0 3.422889 -1.949789 1.186273 22 1 0 1.770377 -1.466346 -0.641004 23 1 0 2.824968 -0.172949 -1.246107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3886782 0.5607564 0.5150568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3445881512 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.65D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.10D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002924 -0.000134 0.000137 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1039 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1767 1499. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -479.849343941 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049391 -0.000091129 0.000024694 2 8 -0.000092239 0.000069169 -0.000025630 3 6 -0.000383463 -0.000359776 0.000129309 4 6 0.000435605 0.000331618 -0.000355632 5 6 -0.000001763 -0.000148291 0.000270617 6 7 -0.000046781 0.000032989 -0.000040743 7 6 0.000070075 0.000018071 0.000145071 8 1 0.000006207 -0.000014100 -0.000014772 9 1 -0.000004971 -0.000001815 -0.000016292 10 1 -0.000004461 -0.000005086 -0.000017649 11 6 -0.000047277 0.000076623 -0.000070372 12 1 0.000002636 -0.000013155 0.000005161 13 1 0.000029820 -0.000002268 0.000010482 14 1 0.000001806 -0.000006120 -0.000006195 15 1 -0.000008072 -0.000000850 -0.000010071 16 8 -0.000112163 0.000031526 -0.000004523 17 1 0.000047183 0.000013376 -0.000027192 18 6 0.000060540 0.000018118 0.000002639 19 1 -0.000016085 0.000029728 -0.000031685 20 1 -0.000034645 -0.000032590 0.000002513 21 1 0.000013094 0.000003275 0.000047077 22 1 0.000027982 0.000070323 0.000007757 23 1 0.000007581 -0.000019636 -0.000024563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435605 RMS 0.000115543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410678 RMS 0.000061856 Search for a local minimum. Step number 30 out of a maximum of 104 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 25 26 27 28 29 30 DE= -7.09D-06 DEPred=-4.91D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.5553D+00 1.7714D-01 Trust test= 1.44D+00 RLast= 5.90D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 0 ITU= 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00139 0.00311 0.00426 0.00589 0.00808 Eigenvalues --- 0.00850 0.01126 0.01642 0.02389 0.03039 Eigenvalues --- 0.05451 0.05676 0.05766 0.05834 0.06005 Eigenvalues --- 0.07283 0.07291 0.07469 0.07626 0.07717 Eigenvalues --- 0.10251 0.11473 0.14204 0.14754 0.15711 Eigenvalues --- 0.15964 0.15995 0.16006 0.16018 0.16026 Eigenvalues --- 0.16044 0.16216 0.16258 0.16308 0.21170 Eigenvalues --- 0.21617 0.22094 0.22277 0.24678 0.25568 Eigenvalues --- 0.30516 0.31869 0.34177 0.34305 0.34453 Eigenvalues --- 0.34579 0.34589 0.34615 0.34653 0.34671 Eigenvalues --- 0.35011 0.35038 0.35461 0.36239 0.37456 Eigenvalues --- 0.37776 0.38371 0.44634 0.50107 0.52519 Eigenvalues --- 0.55780 0.61826 0.69413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 RFO step: Lambda=-3.29116251D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03742 0.41928 -0.89030 0.52431 -0.02971 RFO-DIIS coefs: -0.06100 Iteration 1 RMS(Cart)= 0.01092817 RMS(Int)= 0.00006067 Iteration 2 RMS(Cart)= 0.00008043 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74045 -0.00008 -0.00015 -0.00031 -0.00046 2.73999 R2 2.85787 -0.00000 -0.00015 0.00023 0.00008 2.85795 R3 2.06725 0.00007 0.00016 -0.00000 0.00016 2.06740 R4 2.06621 0.00002 -0.00006 0.00007 0.00001 2.06622 R5 2.59931 0.00001 0.00015 0.00025 0.00040 2.59970 R6 2.46000 0.00041 0.00093 -0.00046 0.00047 2.46047 R7 2.61255 0.00002 0.00005 -0.00034 -0.00029 2.61225 R8 2.49351 0.00006 0.00024 -0.00029 -0.00005 2.49346 R9 2.61234 0.00006 0.00014 0.00036 0.00050 2.61284 R10 2.05771 -0.00001 -0.00005 -0.00003 -0.00008 2.05763 R11 2.75235 0.00011 0.00013 0.00024 0.00036 2.75272 R12 2.74278 0.00008 0.00025 0.00000 0.00026 2.74304 R13 2.06024 0.00001 0.00004 -0.00005 -0.00000 2.06023 R14 2.06177 0.00000 -0.00001 0.00002 0.00001 2.06178 R15 2.07716 -0.00001 0.00001 -0.00007 -0.00006 2.07709 R16 2.06002 -0.00000 0.00004 -0.00005 -0.00001 2.06001 R17 2.07834 -0.00001 0.00003 -0.00007 -0.00004 2.07830 R18 2.06026 0.00000 -0.00003 0.00001 -0.00002 2.06024 R19 1.82914 -0.00005 -0.00058 0.00043 -0.00015 1.82899 R20 2.06389 0.00004 0.00008 -0.00003 0.00005 2.06395 R21 2.06293 0.00005 0.00011 -0.00004 0.00007 2.06300 R22 2.06254 0.00005 0.00012 -0.00006 0.00006 2.06260 A1 1.88874 0.00001 0.00020 0.00012 0.00032 1.88906 A2 1.88631 0.00002 -0.00042 0.00054 0.00012 1.88642 A3 1.90970 -0.00002 0.00027 -0.00059 -0.00031 1.90938 A4 1.94437 -0.00004 -0.00054 0.00013 -0.00041 1.94396 A5 1.94016 0.00003 0.00046 -0.00022 0.00024 1.94040 A6 1.89365 0.00000 0.00002 0.00003 0.00004 1.89369 A7 2.00692 -0.00015 -0.00107 0.00027 -0.00080 2.00611 A8 2.16526 -0.00015 0.00025 -0.00052 -0.00027 2.16499 A9 1.97183 0.00001 -0.00046 0.00012 -0.00033 1.97150 A10 2.14605 0.00014 0.00022 0.00039 0.00061 2.14666 A11 3.03017 0.00015 -0.00108 0.00251 0.00143 3.03159 A12 2.22353 -0.00001 -0.00027 0.00003 -0.00025 2.22329 A13 2.08580 -0.00000 0.00010 0.00018 0.00027 2.08607 A14 1.97373 0.00001 0.00019 -0.00022 -0.00004 1.97370 A15 2.04612 -0.00005 -0.00028 -0.00022 -0.00051 2.04561 A16 2.05429 0.00003 -0.00019 0.00005 -0.00015 2.05414 A17 2.01660 0.00002 0.00001 -0.00014 -0.00015 2.01646 A18 1.91395 -0.00001 0.00009 -0.00020 -0.00010 1.91385 A19 1.91337 -0.00002 -0.00025 0.00011 -0.00014 1.91322 A20 1.96095 -0.00001 0.00006 -0.00012 -0.00005 1.96090 A21 1.89176 0.00001 0.00000 0.00000 0.00000 1.89177 A22 1.89119 0.00002 0.00008 0.00012 0.00020 1.89139 A23 1.89120 0.00001 0.00001 0.00008 0.00010 1.89130 A24 1.91431 -0.00001 0.00009 -0.00022 -0.00013 1.91418 A25 1.95742 -0.00001 0.00002 -0.00016 -0.00013 1.95728 A26 1.90733 -0.00000 -0.00007 -0.00003 -0.00010 1.90723 A27 1.88775 0.00002 0.00007 0.00013 0.00020 1.88795 A28 1.89971 0.00000 -0.00007 0.00018 0.00011 1.89982 A29 1.89641 0.00000 -0.00004 0.00011 0.00007 1.89648 A30 1.87945 0.00004 -0.00019 0.00007 -0.00013 1.87932 A31 1.91434 -0.00002 -0.00016 0.00007 -0.00009 1.91425 A32 1.93707 0.00001 0.00012 0.00011 0.00023 1.93730 A33 1.93522 -0.00000 -0.00007 -0.00004 -0.00011 1.93511 A34 1.88993 0.00000 0.00012 -0.00013 -0.00001 1.88991 A35 1.89042 0.00001 -0.00009 0.00012 0.00002 1.89044 A36 1.89565 -0.00000 0.00008 -0.00012 -0.00004 1.89561 D1 3.08485 0.00004 -0.00680 0.00192 -0.00488 3.07997 D2 -1.09052 0.00001 -0.00758 0.00246 -0.00512 -1.09564 D3 0.96836 0.00001 -0.00765 0.00247 -0.00518 0.96318 D4 3.12666 0.00001 -0.00195 0.00102 -0.00093 3.12573 D5 -1.06893 0.00000 -0.00183 0.00097 -0.00086 -1.06979 D6 1.03960 0.00001 -0.00169 0.00086 -0.00083 1.03878 D7 1.05534 0.00000 -0.00124 0.00022 -0.00103 1.05431 D8 -3.14024 -0.00000 -0.00112 0.00016 -0.00096 -3.14120 D9 -1.03171 -0.00000 -0.00098 0.00005 -0.00093 -1.03264 D10 -1.05899 0.00000 -0.00121 0.00024 -0.00097 -1.05996 D11 1.02861 -0.00000 -0.00108 0.00019 -0.00090 1.02771 D12 3.13714 -0.00000 -0.00095 0.00008 -0.00087 3.13627 D13 1.79924 -0.00012 -0.01375 -0.00185 -0.01560 1.78365 D14 -1.35186 0.00002 -0.01221 -0.00160 -0.01381 -1.36567 D15 2.53182 0.00009 -0.00043 -0.00136 -0.00180 2.53002 D16 -0.59934 -0.00005 -0.00212 -0.00163 -0.00375 -0.60309 D17 -0.40798 -0.00006 0.00487 0.00092 0.00579 -0.40218 D18 2.72423 0.00007 0.00640 0.00115 0.00755 2.73178 D19 2.01667 0.00007 0.00235 0.00193 0.00428 2.02095 D20 -1.10689 0.00004 0.00141 0.00349 0.00489 -1.10200 D21 2.65392 -0.00000 -0.00129 0.00084 -0.00045 2.65347 D22 0.12526 -0.00001 -0.00049 0.00142 0.00093 0.12619 D23 -0.50473 0.00002 -0.00040 -0.00062 -0.00102 -0.50575 D24 -3.03339 0.00001 0.00040 -0.00005 0.00035 -3.03304 D25 0.67893 0.00001 0.00001 0.00137 0.00138 0.68032 D26 2.75393 -0.00001 -0.00008 0.00132 0.00124 2.75517 D27 -1.42536 -0.00001 -0.00020 0.00143 0.00123 -1.42412 D28 -3.06249 0.00002 -0.00085 0.00088 0.00004 -3.06245 D29 -0.98750 0.00001 -0.00094 0.00083 -0.00010 -0.98760 D30 1.11641 0.00000 -0.00105 0.00094 -0.00011 1.11630 D31 -0.86364 0.00000 -0.00152 0.00122 -0.00031 -0.86395 D32 1.23424 0.00001 -0.00136 0.00112 -0.00024 1.23400 D33 -2.94490 0.00000 -0.00145 0.00114 -0.00031 -2.94521 D34 2.88069 0.00001 -0.00064 0.00181 0.00117 2.88186 D35 -1.30461 0.00002 -0.00048 0.00172 0.00124 -1.30337 D36 0.79944 0.00001 -0.00057 0.00173 0.00117 0.80061 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.040269 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-1.548845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700838 0.712148 -0.181938 2 8 0 1.279450 -0.493164 0.379093 3 6 0 2.369538 -0.984435 -0.301291 4 6 0 3.602276 -0.829735 0.088194 5 6 0 4.876716 -0.805332 0.429142 6 7 0 5.856688 0.046507 -0.045994 7 6 0 6.973297 0.338570 0.842707 8 1 0 7.255817 -0.563813 1.385371 9 1 0 7.831330 0.670299 0.256091 10 1 0 6.730930 1.121568 1.575034 11 6 0 5.441754 1.137559 -0.908804 12 1 0 4.798344 0.754606 -1.701086 13 1 0 4.886114 1.911844 -0.359907 14 1 0 6.322708 1.594356 -1.360320 15 1 0 5.252799 -1.527983 1.151588 16 8 0 2.023307 -1.674974 -1.447660 17 1 0 1.110170 -1.978416 -1.343474 18 6 0 -0.528405 1.066741 0.624572 19 1 0 -0.974851 1.982588 0.231126 20 1 0 -1.274412 0.271527 0.570764 21 1 0 -0.271512 1.233041 1.672275 22 1 0 1.453018 1.505002 -0.131996 23 1 0 0.448222 0.539187 -1.231599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449939 0.000000 3 C 2.382687 1.375704 0.000000 4 C 3.296774 2.365042 1.302027 0.000000 5 C 4.484877 3.611132 2.617547 1.319484 0.000000 6 N 5.200418 4.628504 3.645303 2.422433 1.382653 7 C 6.366569 5.772921 4.924802 3.646644 2.423882 8 H 6.859467 6.060903 5.186278 3.886097 2.575428 9 H 7.144056 6.655517 5.734107 4.490344 3.307140 10 H 6.294171 5.810014 5.193995 3.975771 2.909317 11 C 4.815143 4.652173 3.782915 2.871921 2.425736 12 H 4.370260 4.273954 3.298907 2.672496 2.641481 13 H 4.357463 4.397523 3.837320 3.060276 2.829440 14 H 5.811394 5.728677 4.837278 3.921117 3.324390 15 H 5.245648 4.177930 3.274064 2.083887 1.088849 16 O 3.008210 2.299352 1.382346 2.359325 3.524287 17 H 2.959029 2.280760 1.913152 3.095114 4.324946 18 C 1.512360 2.400396 3.669144 4.576773 5.723476 19 H 2.143029 3.351584 4.502403 5.373982 6.484793 20 H 2.159241 2.672771 3.951746 5.022723 6.246284 21 H 2.157521 2.656611 3.973324 4.665896 5.674909 22 H 1.094023 2.069783 2.658189 3.181005 4.168240 23 H 1.093398 2.085908 2.622661 3.682914 4.917047 6 7 8 9 10 6 N 0.000000 7 C 1.456676 0.000000 8 H 2.092572 1.090228 0.000000 9 H 2.092745 1.091046 1.769045 0.000000 10 H 2.132554 1.099150 1.775384 1.775988 0.000000 11 C 1.451553 2.460040 3.383597 2.699145 2.798514 12 H 2.088259 3.372594 4.159762 3.610631 3.821324 13 H 2.126038 2.877117 3.845824 3.255024 2.787809 14 H 2.083378 2.617937 3.614859 2.396374 3.001079 15 H 2.068309 2.557253 2.235254 3.504737 3.063380 16 O 4.429783 5.813995 6.053090 6.491240 6.254521 17 H 5.321015 6.672636 6.871439 7.399209 7.051279 18 C 6.500765 7.540116 7.989470 8.377237 7.321497 19 H 7.105993 8.139403 8.692545 8.903457 7.869339 20 H 7.161258 8.252464 8.609657 9.119900 8.112745 21 H 6.474191 7.346803 7.744138 8.244895 7.004004 22 H 4.639711 5.725740 6.344673 6.444393 5.560335 23 H 5.558768 6.849788 7.376211 7.532642 6.905706 11 12 13 14 15 11 C 0.000000 12 H 1.090111 0.000000 13 H 1.099791 1.773603 0.000000 14 H 1.090234 1.773411 1.779165 0.000000 15 H 3.374320 3.681643 3.775114 4.147697 0.000000 16 O 4.459427 3.697014 4.716369 5.401944 4.148170 17 H 5.353584 4.604337 5.509926 6.319457 4.856913 18 C 6.164338 5.820685 5.567801 7.152337 6.358668 19 H 6.571631 6.210569 5.891115 7.479157 7.207980 20 H 6.931524 6.501772 6.442738 7.949541 6.795593 21 H 6.269968 6.108347 5.584948 7.267112 6.197772 22 H 4.080253 3.770457 3.464623 5.023012 5.028411 23 H 5.039605 4.380683 4.726407 5.969886 5.747759 16 17 18 19 20 16 O 0.000000 17 H 0.967859 0.000000 18 C 4.280465 3.978833 0.000000 19 H 5.018469 4.745127 1.092195 0.000000 20 H 4.328724 3.796418 1.091690 1.769978 0.000000 21 H 4.843215 4.617059 1.091481 1.770146 1.773032 22 H 3.488330 3.703974 2.165757 2.500898 3.074769 23 H 2.725818 2.605573 2.162749 2.499622 2.507513 21 22 23 21 H 0.000000 22 H 2.510649 0.000000 23 H 3.071145 1.775258 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516813 -0.741418 -0.349806 2 8 0 1.937467 0.179645 0.608487 3 6 0 0.875069 0.915420 0.136781 4 6 0 -0.370833 0.655342 0.411298 5 6 0 -1.655223 0.535202 0.688693 6 7 0 -2.631538 -0.053542 -0.093560 7 6 0 -3.778305 -0.630525 0.594859 8 1 0 -4.065169 0.009598 1.429454 9 1 0 -4.622495 -0.698266 -0.092990 10 1 0 -3.568595 -1.636173 0.985787 11 6 0 -2.205133 -0.751882 -1.292520 12 1 0 -1.533024 -0.115557 -1.868454 13 1 0 -1.676652 -1.688200 -1.061095 14 1 0 -3.077976 -0.985585 -1.902552 15 1 0 -2.043418 0.943634 1.620400 16 8 0 1.264949 1.976412 -0.658938 17 1 0 2.178446 2.197173 -0.427551 18 6 0 3.716278 -1.400973 0.293236 19 1 0 4.162284 -2.113289 -0.404313 20 1 0 4.474022 -0.661252 0.558614 21 1 0 3.425607 -1.941162 1.196029 22 1 0 1.753049 -1.477359 -0.618026 23 1 0 2.803358 -0.194219 -1.252017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3788396 0.5623675 0.5158411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.4330346309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.69D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.08D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000949 -0.000042 0.000299 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10311948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1441 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1261 601. Error on total polarization charges = 0.01446 SCF Done: E(RB3LYP) = -479.849345957 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016108 0.000041621 0.000033270 2 8 -0.000061409 -0.000082345 -0.000053500 3 6 -0.000083744 -0.000139445 0.000261113 4 6 0.000161909 0.000188808 -0.000462670 5 6 0.000059575 -0.000054875 0.000148125 6 7 -0.000080702 0.000008304 0.000059753 7 6 0.000016109 -0.000002570 0.000045153 8 1 0.000005849 -0.000006668 -0.000005282 9 1 -0.000006926 -0.000000303 -0.000007036 10 1 -0.000001460 0.000001308 -0.000002882 11 6 -0.000011376 -0.000004744 -0.000007410 12 1 0.000000194 0.000000205 0.000003376 13 1 0.000016934 0.000009198 -0.000000087 14 1 0.000001184 -0.000000689 -0.000013097 15 1 -0.000005182 -0.000012505 0.000010090 16 8 -0.000026110 0.000038032 0.000039015 17 1 -0.000011176 0.000001410 0.000000360 18 6 0.000037800 0.000002485 -0.000011870 19 1 -0.000009785 0.000018245 -0.000017895 20 1 -0.000012261 -0.000020786 -0.000000004 21 1 0.000008917 0.000005195 0.000033048 22 1 0.000008687 0.000015492 -0.000007625 23 1 -0.000023132 -0.000005372 -0.000043944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462670 RMS 0.000079860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110793 RMS 0.000027047 Search for a local minimum. Step number 31 out of a maximum of 104 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 25 26 27 28 29 30 31 DE= -2.02D-06 DEPred=-1.55D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.5553D+00 7.8575D-02 Trust test= 1.30D+00 RLast= 2.62D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 -1 ITU= 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00315 0.00428 0.00578 0.00696 Eigenvalues --- 0.00829 0.01078 0.01576 0.02376 0.03024 Eigenvalues --- 0.05445 0.05675 0.05764 0.05834 0.05914 Eigenvalues --- 0.07283 0.07288 0.07365 0.07631 0.07766 Eigenvalues --- 0.09311 0.11365 0.14104 0.14877 0.15862 Eigenvalues --- 0.15933 0.15993 0.15998 0.16019 0.16023 Eigenvalues --- 0.16048 0.16207 0.16297 0.16324 0.21238 Eigenvalues --- 0.21724 0.22087 0.22391 0.24600 0.27203 Eigenvalues --- 0.30146 0.31433 0.34173 0.34270 0.34452 Eigenvalues --- 0.34579 0.34583 0.34616 0.34651 0.34692 Eigenvalues --- 0.35011 0.35038 0.35490 0.36747 0.37512 Eigenvalues --- 0.37771 0.38546 0.44771 0.49487 0.53941 Eigenvalues --- 0.56498 0.61088 0.70010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 RFO step: Lambda=-1.60831497D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14739 -1.23322 0.13899 -0.14423 0.06926 RFO-DIIS coefs: 0.02569 -0.00388 Iteration 1 RMS(Cart)= 0.00912280 RMS(Int)= 0.00003812 Iteration 2 RMS(Cart)= 0.00006440 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73999 0.00004 -0.00046 0.00015 -0.00031 2.73968 R2 2.85795 -0.00002 0.00003 -0.00007 -0.00004 2.85791 R3 2.06740 0.00002 0.00024 -0.00025 -0.00000 2.06740 R4 2.06622 0.00005 -0.00005 0.00003 -0.00003 2.06619 R5 2.59970 -0.00001 0.00032 -0.00001 0.00031 2.60002 R6 2.46047 0.00009 0.00082 -0.00069 0.00013 2.46061 R7 2.61225 -0.00004 -0.00020 -0.00024 -0.00044 2.61181 R8 2.49346 0.00005 -0.00001 0.00001 -0.00000 2.49346 R9 2.61284 -0.00006 0.00055 -0.00037 0.00018 2.61301 R10 2.05763 0.00001 -0.00012 0.00009 -0.00003 2.05759 R11 2.75272 0.00003 0.00044 -0.00023 0.00021 2.75293 R12 2.74304 0.00001 0.00032 -0.00020 0.00012 2.74316 R13 2.06023 0.00000 0.00001 -0.00002 -0.00001 2.06022 R14 2.06178 -0.00000 0.00001 -0.00004 -0.00002 2.06176 R15 2.07709 -0.00000 -0.00008 -0.00000 -0.00008 2.07701 R16 2.06001 -0.00000 -0.00001 -0.00003 -0.00003 2.05998 R17 2.07830 -0.00000 -0.00006 0.00001 -0.00005 2.07825 R18 2.06024 0.00001 -0.00001 0.00002 0.00001 2.06025 R19 1.82899 0.00001 -0.00029 0.00018 -0.00011 1.82888 R20 2.06395 0.00003 0.00009 -0.00012 -0.00002 2.06393 R21 2.06300 0.00002 0.00012 -0.00016 -0.00003 2.06296 R22 2.06260 0.00004 0.00009 -0.00013 -0.00004 2.06256 A1 1.88906 -0.00001 0.00029 -0.00005 0.00024 1.88930 A2 1.88642 0.00001 0.00008 0.00001 0.00009 1.88651 A3 1.90938 0.00000 -0.00027 0.00018 -0.00008 1.90930 A4 1.94396 -0.00001 -0.00058 0.00017 -0.00041 1.94355 A5 1.94040 0.00001 0.00044 -0.00032 0.00012 1.94053 A6 1.89369 0.00000 0.00003 0.00001 0.00004 1.89373 A7 2.00611 -0.00005 -0.00103 0.00054 -0.00049 2.00562 A8 2.16499 0.00002 -0.00055 0.00055 0.00000 2.16500 A9 1.97150 -0.00008 -0.00020 -0.00044 -0.00064 1.97086 A10 2.14666 0.00006 0.00077 -0.00012 0.00065 2.14731 A11 3.03159 0.00011 0.00259 -0.00077 0.00182 3.03341 A12 2.22329 0.00003 -0.00031 0.00030 -0.00001 2.22328 A13 2.08607 -0.00003 0.00028 -0.00021 0.00006 2.08614 A14 1.97370 -0.00000 0.00002 -0.00007 -0.00005 1.97364 A15 2.04561 -0.00002 -0.00065 0.00027 -0.00038 2.04523 A16 2.05414 0.00002 -0.00013 0.00012 -0.00001 2.05412 A17 2.01646 0.00000 -0.00013 0.00006 -0.00007 2.01639 A18 1.91385 0.00000 -0.00011 0.00005 -0.00006 1.91379 A19 1.91322 -0.00002 -0.00023 0.00003 -0.00020 1.91302 A20 1.96090 0.00000 -0.00005 0.00000 -0.00004 1.96086 A21 1.89177 0.00000 0.00000 0.00002 0.00002 1.89179 A22 1.89139 0.00001 0.00028 -0.00008 0.00021 1.89160 A23 1.89130 0.00001 0.00011 -0.00002 0.00009 1.89139 A24 1.91418 -0.00000 -0.00017 0.00008 -0.00009 1.91409 A25 1.95728 0.00001 -0.00010 0.00012 0.00001 1.95730 A26 1.90723 0.00000 -0.00014 0.00005 -0.00008 1.90714 A27 1.88795 0.00000 0.00028 -0.00010 0.00018 1.88813 A28 1.89982 -0.00001 0.00009 -0.00011 -0.00001 1.89981 A29 1.89648 -0.00001 0.00005 -0.00005 0.00000 1.89648 A30 1.87932 -0.00000 0.00005 -0.00000 0.00005 1.87937 A31 1.91425 -0.00001 -0.00013 0.00009 -0.00004 1.91421 A32 1.93730 -0.00000 0.00021 -0.00005 0.00017 1.93746 A33 1.93511 0.00000 -0.00007 -0.00003 -0.00010 1.93501 A34 1.88991 0.00000 -0.00005 0.00001 -0.00003 1.88988 A35 1.89044 0.00001 0.00007 -0.00003 0.00003 1.89048 A36 1.89561 0.00000 -0.00003 0.00000 -0.00003 1.89558 D1 3.07997 0.00003 -0.00264 0.00175 -0.00088 3.07908 D2 -1.09564 0.00002 -0.00312 0.00193 -0.00118 -1.09683 D3 0.96318 0.00003 -0.00319 0.00206 -0.00113 0.96205 D4 3.12573 0.00000 -0.00055 0.00020 -0.00035 3.12538 D5 -1.06979 0.00000 -0.00056 0.00025 -0.00031 -1.07010 D6 1.03878 0.00000 -0.00051 0.00020 -0.00031 1.03847 D7 1.05431 0.00000 -0.00049 0.00012 -0.00037 1.05394 D8 -3.14120 0.00000 -0.00050 0.00017 -0.00033 -3.14153 D9 -1.03264 -0.00000 -0.00045 0.00012 -0.00033 -1.03297 D10 -1.05996 0.00001 -0.00043 0.00021 -0.00023 -1.06019 D11 1.02771 0.00000 -0.00044 0.00025 -0.00019 1.02752 D12 3.13627 0.00000 -0.00039 0.00020 -0.00018 3.13609 D13 1.78365 -0.00005 -0.01454 0.00093 -0.01361 1.77004 D14 -1.36567 -0.00000 -0.01224 -0.00009 -0.01232 -1.37799 D15 2.53002 0.00004 -0.00127 -0.00243 -0.00370 2.52632 D16 -0.60309 -0.00001 -0.00379 -0.00132 -0.00511 -0.60820 D17 -0.40218 -0.00002 0.00402 0.00171 0.00573 -0.39645 D18 2.73178 0.00003 0.00629 0.00071 0.00700 2.73878 D19 2.02095 0.00007 0.00353 0.00363 0.00717 2.02812 D20 -1.10200 0.00004 0.00466 0.00232 0.00697 -1.09502 D21 2.65347 -0.00001 -0.00001 -0.00031 -0.00032 2.65315 D22 0.12619 -0.00002 0.00153 -0.00107 0.00046 0.12665 D23 -0.50575 0.00002 -0.00107 0.00093 -0.00014 -0.50589 D24 -3.03304 0.00001 0.00047 0.00018 0.00065 -3.03239 D25 0.68032 0.00000 0.00211 -0.00061 0.00151 0.68182 D26 2.75517 -0.00000 0.00191 -0.00054 0.00138 2.75654 D27 -1.42412 -0.00001 0.00186 -0.00055 0.00132 -1.42281 D28 -3.06245 0.00002 0.00061 0.00015 0.00076 -3.06169 D29 -0.98760 0.00001 0.00041 0.00022 0.00063 -0.98697 D30 1.11630 0.00001 0.00036 0.00021 0.00057 1.11687 D31 -0.86395 0.00001 -0.00009 0.00084 0.00075 -0.86320 D32 1.23400 0.00001 0.00008 0.00085 0.00092 1.23493 D33 -2.94521 0.00001 -0.00002 0.00090 0.00088 -2.94433 D34 2.88186 0.00000 0.00160 0.00003 0.00163 2.88349 D35 -1.30337 0.00001 0.00177 0.00003 0.00181 -1.30156 D36 0.80061 0.00001 0.00167 0.00009 0.00176 0.80237 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.028295 0.001800 NO RMS Displacement 0.009173 0.001200 NO Predicted change in Energy=-7.828739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710018 0.713249 -0.178598 2 8 0 1.278128 -0.499527 0.376631 3 6 0 2.368450 -0.992530 -0.302458 4 6 0 3.601273 -0.835730 0.086151 5 6 0 4.875383 -0.807387 0.428023 6 7 0 5.853228 0.047216 -0.046808 7 6 0 6.967963 0.343018 0.843192 8 1 0 7.253423 -0.558660 1.385477 9 1 0 7.825161 0.678306 0.257404 10 1 0 6.721919 1.124685 1.575650 11 6 0 5.435568 1.137038 -0.909965 12 1 0 4.792991 0.752203 -1.701987 13 1 0 4.878316 1.910252 -0.361246 14 1 0 6.315425 1.595643 -1.361802 15 1 0 5.253101 -1.528443 1.151184 16 8 0 2.021597 -1.685558 -1.446851 17 1 0 1.106720 -1.983930 -1.343844 18 6 0 -0.521604 1.069628 0.623447 19 1 0 -0.959878 1.991245 0.234345 20 1 0 -1.272414 0.279731 0.559457 21 1 0 -0.269656 1.226404 1.673794 22 1 0 1.466507 1.501271 -0.118357 23 1 0 0.462520 0.549569 -1.230948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449777 0.000000 3 C 2.382313 1.375869 0.000000 4 C 3.290711 2.365251 1.302096 0.000000 5 C 4.475554 3.610771 2.617746 1.319484 0.000000 6 N 5.187829 4.627069 3.645559 2.422513 1.382748 7 C 6.351614 5.770770 4.924604 3.646527 2.423775 8 H 6.846913 6.060150 5.186552 3.886285 2.575588 9 H 7.128575 6.653206 5.734182 4.490308 3.307203 10 H 6.276114 5.806080 5.192550 3.974955 2.908547 11 C 4.800553 4.649514 3.783033 2.872054 2.425862 12 H 4.358084 4.271036 3.298663 2.671921 2.641222 13 H 4.340608 4.394639 3.837841 3.061277 2.829932 14 H 5.796479 5.725927 4.837298 3.921066 3.324417 15 H 5.237662 4.178399 3.274369 2.083911 1.088832 16 O 3.013798 2.298805 1.382111 2.359593 3.525682 17 H 2.964784 2.278786 1.912936 3.096134 4.327423 18 C 1.512341 2.400458 3.669088 4.573531 5.717416 19 H 2.142977 3.351546 4.502092 5.368225 6.474575 20 H 2.159329 2.673188 3.951890 5.022061 6.244558 21 H 2.157417 2.656521 3.973518 4.664451 5.670950 22 H 1.094022 2.069709 2.658277 3.171848 4.153176 23 H 1.093383 2.085697 2.621590 3.674993 4.905800 6 7 8 9 10 6 N 0.000000 7 C 1.456789 0.000000 8 H 2.092623 1.090221 0.000000 9 H 2.092688 1.091034 1.769045 0.000000 10 H 2.132588 1.099107 1.775476 1.775998 0.000000 11 C 1.451617 2.460135 3.383643 2.698767 2.798773 12 H 2.088235 3.372814 4.159870 3.610918 3.821310 13 H 2.126083 2.876373 3.845478 3.253355 2.787033 14 H 2.083378 2.618563 3.615024 2.396380 3.002609 15 H 2.068342 2.556947 2.235321 3.504865 3.062138 16 O 4.432158 5.816009 6.055079 6.494129 6.255079 17 H 5.323269 6.674727 6.874776 7.401956 7.051056 18 C 6.490997 7.527939 7.980166 8.363947 7.306048 19 H 7.090607 8.120222 8.676717 8.882638 7.846020 20 H 7.155165 8.245503 8.606689 9.111311 8.102836 21 H 6.468436 7.338488 7.737331 8.236058 6.993004 22 H 4.621982 5.703696 6.324020 6.422690 5.534512 23 H 5.542046 6.831216 7.361400 7.512673 6.883881 11 12 13 14 15 11 C 0.000000 12 H 1.090093 0.000000 13 H 1.099765 1.773681 0.000000 14 H 1.090240 1.773393 1.779149 0.000000 15 H 3.374377 3.681526 3.775253 4.147716 0.000000 16 O 4.462118 3.699784 4.719029 5.404671 4.149349 17 H 5.354215 4.604703 5.509545 6.320148 4.860567 18 C 6.151731 5.809761 5.552963 7.138828 6.354187 19 H 6.552926 6.195168 5.869054 7.458834 7.199299 20 H 6.920347 6.490493 6.429446 7.937138 6.797204 21 H 6.263655 6.103373 5.577692 7.260473 6.193800 22 H 4.063589 3.759585 3.444807 5.006701 5.012903 23 H 5.017903 4.360724 4.701817 5.947090 5.739543 16 17 18 19 20 16 O 0.000000 17 H 0.967800 0.000000 18 C 4.283112 3.980689 0.000000 19 H 5.023394 4.750107 1.092182 0.000000 20 H 4.328757 3.795654 1.091672 1.769931 0.000000 21 H 4.844356 4.615928 1.091460 1.770141 1.772981 22 H 3.496985 3.711859 2.165450 2.500364 3.074619 23 H 2.733702 2.616555 2.162809 2.499746 2.507660 21 22 23 21 H 0.000000 22 H 2.510303 0.000000 23 H 3.071110 1.775270 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506263 -0.748497 -0.346600 2 8 0 1.938717 0.183959 0.607482 3 6 0 0.876661 0.920837 0.136246 4 6 0 -0.369518 0.660869 0.409941 5 6 0 -1.653721 0.538492 0.687220 6 7 0 -2.628641 -0.053743 -0.094304 7 6 0 -3.774033 -0.632206 0.595400 8 1 0 -4.063093 0.009511 1.428002 9 1 0 -4.617652 -0.704264 -0.092692 10 1 0 -3.561486 -1.636117 0.989127 11 6 0 -2.200345 -0.753817 -1.291656 12 1 0 -1.528570 -0.117665 -1.868137 13 1 0 -1.671051 -1.689106 -1.058066 14 1 0 -3.072432 -0.989597 -1.901979 15 1 0 -2.043050 0.947554 1.618158 16 8 0 1.267968 1.981338 -0.659021 17 1 0 2.183412 2.197441 -0.431210 18 6 0 3.707727 -1.407840 0.292873 19 1 0 4.144569 -2.128817 -0.401550 20 1 0 4.471233 -0.669515 0.545226 21 1 0 3.421720 -1.938113 1.202981 22 1 0 1.737221 -1.483548 -0.601862 23 1 0 2.787982 -0.210965 -1.256094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3677799 0.5640719 0.5166192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5261463589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.71D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.05D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000690 0.000005 0.000358 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1235 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1522 44. Error on total polarization charges = 0.01447 SCF Done: E(RB3LYP) = -479.849347014 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012718 0.000127796 0.000057745 2 8 -0.000062307 -0.000165761 -0.000008560 3 6 -0.000017535 0.000016390 0.000320211 4 6 0.000099406 0.000117283 -0.000510624 5 6 0.000034338 -0.000003429 0.000143871 6 7 -0.000085777 -0.000009987 0.000087921 7 6 -0.000013840 -0.000023401 -0.000042364 8 1 0.000006642 -0.000000864 0.000006157 9 1 0.000005346 0.000002675 0.000002833 10 1 -0.000000679 0.000013808 0.000015912 11 6 0.000034993 -0.000053209 0.000010558 12 1 -0.000008113 0.000006303 0.000000341 13 1 -0.000000894 0.000014795 0.000003990 14 1 -0.000001510 0.000006244 -0.000013287 15 1 -0.000002959 -0.000018765 0.000017349 16 8 0.000061453 -0.000006970 -0.000036345 17 1 -0.000043887 0.000009760 0.000034934 18 6 0.000017037 -0.000018732 -0.000018986 19 1 -0.000011379 0.000028206 -0.000018111 20 1 -0.000018646 -0.000033580 -0.000002768 21 1 0.000010970 0.000011366 0.000051159 22 1 0.000022318 -0.000000551 -0.000023063 23 1 -0.000037695 -0.000019376 -0.000078873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510624 RMS 0.000085834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095874 RMS 0.000026859 Search for a local minimum. Step number 32 out of a maximum of 104 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 25 26 27 28 29 30 31 32 DE= -1.06D-06 DEPred=-7.83D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.5553D+00 7.2730D-02 Trust test= 1.35D+00 RLast= 2.42D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 0 ITU= -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00310 0.00389 0.00489 0.00613 Eigenvalues --- 0.00839 0.01077 0.01481 0.02386 0.03091 Eigenvalues --- 0.05453 0.05676 0.05793 0.05835 0.06101 Eigenvalues --- 0.07285 0.07291 0.07519 0.07631 0.08105 Eigenvalues --- 0.09466 0.11341 0.14155 0.14885 0.15906 Eigenvalues --- 0.15977 0.15991 0.16008 0.16018 0.16036 Eigenvalues --- 0.16047 0.16221 0.16324 0.16601 0.21283 Eigenvalues --- 0.21678 0.22087 0.22544 0.24880 0.28427 Eigenvalues --- 0.29488 0.31126 0.34176 0.34277 0.34487 Eigenvalues --- 0.34579 0.34592 0.34616 0.34653 0.34750 Eigenvalues --- 0.35011 0.35037 0.35480 0.36761 0.37600 Eigenvalues --- 0.37805 0.38847 0.44784 0.49532 0.53959 Eigenvalues --- 0.58768 0.61558 0.71904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.56762638D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.74164 -0.65964 -0.24489 0.26309 -0.22229 RFO-DIIS coefs: 0.12208 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00414597 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73968 0.00009 -0.00024 0.00009 -0.00014 2.73954 R2 2.85791 0.00001 -0.00004 0.00007 0.00003 2.85794 R3 2.06740 0.00001 0.00003 -0.00004 -0.00001 2.06739 R4 2.06619 0.00009 -0.00004 0.00007 0.00003 2.06622 R5 2.60002 0.00001 0.00017 0.00003 0.00019 2.60021 R6 2.46061 -0.00001 0.00052 -0.00047 0.00005 2.46065 R7 2.61181 -0.00000 -0.00028 0.00024 -0.00005 2.61177 R8 2.49346 0.00003 0.00005 -0.00001 0.00004 2.49350 R9 2.61301 -0.00010 0.00022 -0.00022 0.00000 2.61302 R10 2.05759 0.00002 -0.00005 0.00006 0.00001 2.05760 R11 2.75293 -0.00002 0.00021 -0.00015 0.00006 2.75299 R12 2.74316 -0.00003 0.00016 -0.00016 0.00000 2.74316 R13 2.06022 0.00001 0.00000 -0.00001 -0.00000 2.06022 R14 2.06176 0.00000 -0.00002 0.00002 0.00000 2.06176 R15 2.07701 0.00002 -0.00006 0.00003 -0.00003 2.07698 R16 2.05998 0.00000 -0.00003 0.00001 -0.00002 2.05996 R17 2.07825 0.00001 -0.00003 0.00002 -0.00001 2.07824 R18 2.06025 0.00001 0.00001 0.00002 0.00003 2.06028 R19 1.82888 0.00004 -0.00023 0.00026 0.00003 1.82891 R20 2.06393 0.00003 0.00001 -0.00001 -0.00000 2.06392 R21 2.06296 0.00004 0.00001 0.00000 0.00001 2.06297 R22 2.06256 0.00005 0.00001 -0.00001 0.00000 2.06256 A1 1.88930 -0.00003 0.00010 -0.00009 0.00001 1.88931 A2 1.88651 0.00001 0.00006 0.00008 0.00014 1.88665 A3 1.90930 0.00001 0.00006 -0.00024 -0.00018 1.90912 A4 1.94355 0.00002 -0.00041 0.00040 -0.00001 1.94355 A5 1.94053 -0.00000 0.00022 -0.00020 0.00003 1.94055 A6 1.89373 -0.00001 -0.00003 0.00004 0.00001 1.89374 A7 2.00562 -0.00001 -0.00046 0.00017 -0.00029 2.00533 A8 2.16500 0.00009 -0.00030 0.00028 -0.00001 2.16498 A9 1.97086 -0.00006 -0.00020 -0.00003 -0.00023 1.97062 A10 2.14731 -0.00003 0.00050 -0.00025 0.00025 2.14756 A11 3.03341 0.00004 0.00262 -0.00106 0.00156 3.03497 A12 2.22328 0.00004 -0.00005 0.00016 0.00011 2.22339 A13 2.08614 -0.00003 0.00009 -0.00014 -0.00005 2.08608 A14 1.97364 -0.00001 -0.00004 -0.00003 -0.00007 1.97358 A15 2.04523 0.00001 -0.00034 0.00035 0.00001 2.04523 A16 2.05412 0.00001 0.00012 0.00014 0.00026 2.05438 A17 2.01639 -0.00001 -0.00002 0.00008 0.00006 2.01645 A18 1.91379 0.00001 -0.00000 0.00000 0.00000 1.91379 A19 1.91302 0.00000 -0.00026 0.00019 -0.00007 1.91295 A20 1.96086 0.00000 0.00001 -0.00002 -0.00001 1.96084 A21 1.89179 -0.00001 0.00000 0.00000 0.00000 1.89180 A22 1.89160 -0.00001 0.00020 -0.00012 0.00008 1.89168 A23 1.89139 -0.00001 0.00005 -0.00005 0.00000 1.89139 A24 1.91409 0.00001 -0.00009 0.00000 -0.00009 1.91400 A25 1.95730 0.00000 0.00004 -0.00004 -0.00000 1.95730 A26 1.90714 0.00002 -0.00009 0.00014 0.00005 1.90720 A27 1.88813 -0.00001 0.00018 -0.00011 0.00007 1.88820 A28 1.89981 -0.00001 0.00000 0.00001 0.00001 1.89982 A29 1.89648 -0.00001 -0.00004 -0.00001 -0.00005 1.89643 A30 1.87937 -0.00007 0.00014 -0.00029 -0.00016 1.87921 A31 1.91421 -0.00001 -0.00006 0.00004 -0.00002 1.91419 A32 1.93746 -0.00001 0.00002 0.00005 0.00007 1.93753 A33 1.93501 0.00001 0.00001 -0.00004 -0.00003 1.93498 A34 1.88988 0.00001 -0.00003 -0.00001 -0.00004 1.88984 A35 1.89048 0.00000 0.00008 -0.00003 0.00005 1.89053 A36 1.89558 0.00000 -0.00001 -0.00001 -0.00002 1.89556 D1 3.07908 0.00002 0.00256 0.00063 0.00319 3.08227 D2 -1.09683 0.00003 0.00216 0.00111 0.00327 -1.09356 D3 0.96205 0.00004 0.00220 0.00107 0.00326 0.96531 D4 3.12538 0.00001 0.00025 0.00043 0.00068 3.12606 D5 -1.07010 0.00001 0.00018 0.00047 0.00066 -1.06944 D6 1.03847 0.00001 0.00019 0.00047 0.00066 1.03913 D7 1.05394 0.00000 0.00036 0.00015 0.00051 1.05445 D8 -3.14153 0.00000 0.00030 0.00019 0.00049 -3.14105 D9 -1.03297 0.00000 0.00030 0.00018 0.00048 -1.03248 D10 -1.06019 -0.00000 0.00052 -0.00004 0.00048 -1.05970 D11 1.02752 -0.00000 0.00046 -0.00000 0.00046 1.02798 D12 3.13609 -0.00000 0.00046 -0.00001 0.00045 3.13654 D13 1.77004 0.00001 -0.00717 0.00192 -0.00525 1.76478 D14 -1.37799 -0.00002 -0.00604 0.00113 -0.00492 -1.38291 D15 2.52632 -0.00004 -0.00224 -0.00154 -0.00378 2.52254 D16 -0.60820 -0.00001 -0.00348 -0.00067 -0.00415 -0.61234 D17 -0.39645 0.00002 0.00045 0.00255 0.00300 -0.39345 D18 2.73878 -0.00000 0.00157 0.00177 0.00333 2.74211 D19 2.02812 0.00001 0.00395 0.00068 0.00462 2.03274 D20 -1.09502 0.00001 0.00379 0.00131 0.00510 -1.08992 D21 2.65315 0.00001 0.00015 0.00080 0.00095 2.65410 D22 0.12665 -0.00000 0.00056 -0.00015 0.00041 0.12706 D23 -0.50589 0.00001 0.00030 0.00020 0.00050 -0.50539 D24 -3.03239 0.00000 0.00071 -0.00075 -0.00004 -3.03244 D25 0.68182 -0.00001 0.00130 -0.00112 0.00019 0.68201 D26 2.75654 -0.00001 0.00115 -0.00100 0.00015 2.75669 D27 -1.42281 -0.00001 0.00104 -0.00095 0.00010 -1.42271 D28 -3.06169 0.00001 0.00095 -0.00016 0.00079 -3.06090 D29 -0.98697 0.00001 0.00080 -0.00005 0.00075 -0.98621 D30 1.11687 0.00001 0.00069 0.00001 0.00070 1.11757 D31 -0.86320 0.00002 0.00142 0.00102 0.00245 -0.86075 D32 1.23493 0.00001 0.00161 0.00087 0.00248 1.23741 D33 -2.94433 0.00001 0.00153 0.00092 0.00245 -2.94188 D34 2.88349 0.00000 0.00194 -0.00001 0.00193 2.88543 D35 -1.30156 -0.00000 0.00213 -0.00017 0.00196 -1.29960 D36 0.80237 -0.00000 0.00204 -0.00011 0.00193 0.80430 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014210 0.001800 NO RMS Displacement 0.004171 0.001200 NO Predicted change in Energy=-4.704996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713170 0.712343 -0.178723 2 8 0 1.277163 -0.503390 0.374033 3 6 0 2.367891 -0.996616 -0.304447 4 6 0 3.600596 -0.838936 0.084259 5 6 0 4.874273 -0.808062 0.427605 6 7 0 5.851170 0.048113 -0.046348 7 6 0 6.964919 0.345305 0.844471 8 1 0 7.251479 -0.556151 1.386541 9 1 0 7.821912 0.682159 0.259279 10 1 0 6.717212 1.126320 1.577040 11 6 0 5.432911 1.137274 -0.910050 12 1 0 4.789789 0.751751 -1.701283 13 1 0 4.876081 1.910925 -0.361532 14 1 0 6.312430 1.595568 -1.362893 15 1 0 5.252550 -1.528426 1.151172 16 8 0 2.021247 -1.690422 -1.448403 17 1 0 1.105481 -1.986426 -1.346314 18 6 0 -0.516831 1.071683 0.624519 19 1 0 -0.952358 1.995186 0.236811 20 1 0 -1.270271 0.284328 0.560025 21 1 0 -0.263719 1.226307 1.674905 22 1 0 1.472423 1.497625 -0.117541 23 1 0 0.464619 0.551235 -1.231238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449701 0.000000 3 C 2.382110 1.375970 0.000000 4 C 3.288290 2.365355 1.302121 0.000000 5 C 4.471470 3.610387 2.617901 1.319505 0.000000 6 N 5.182448 4.626274 3.645724 2.422601 1.382748 7 C 6.345550 5.769937 4.924778 3.646782 2.423806 8 H 6.841682 6.059737 5.186799 3.886496 2.575680 9 H 7.122286 6.652250 5.734319 4.490419 3.307214 10 H 6.269178 5.804939 5.192634 3.975414 2.908515 11 C 4.794931 4.648752 3.783463 2.872531 2.426053 12 H 4.351846 4.268590 3.297504 2.670697 2.640515 13 H 4.335878 4.395700 3.840322 3.063874 2.831189 14 H 5.790860 5.725073 4.837264 3.921110 3.324398 15 H 5.234083 4.178318 3.274585 2.083902 1.088837 16 O 3.016029 2.298690 1.382087 2.359751 3.526715 17 H 2.966569 2.277820 1.912822 3.096591 4.328871 18 C 1.512358 2.400419 3.669122 4.571165 5.712812 19 H 2.142975 3.351489 4.501988 5.365157 6.468712 20 H 2.159395 2.672922 3.952765 5.021297 6.242297 21 H 2.157408 2.656772 3.972983 4.661364 5.665102 22 H 1.094018 2.069742 2.656696 3.166917 4.145595 23 H 1.093399 2.085511 2.622447 3.673889 4.903519 6 7 8 9 10 6 N 0.000000 7 C 1.456818 0.000000 8 H 2.092647 1.090220 0.000000 9 H 2.092665 1.091034 1.769046 0.000000 10 H 2.132592 1.099091 1.775511 1.775988 0.000000 11 C 1.451618 2.460205 3.383668 2.698478 2.799136 12 H 2.088168 3.373018 4.159949 3.611428 3.821343 13 H 2.126078 2.875561 3.845092 3.251644 2.786293 14 H 2.083428 2.619419 3.615397 2.396726 3.004538 15 H 2.068302 2.556783 2.235271 3.504822 3.061743 16 O 4.433573 5.817332 6.056303 6.495616 6.256151 17 H 5.324549 6.676041 6.876589 7.403358 7.051717 18 C 6.484535 7.520145 7.973529 8.355821 7.296688 19 H 7.082321 8.110157 8.667996 8.871998 7.834120 20 H 7.151112 8.240327 8.602893 9.105850 8.095872 21 H 6.460860 7.329325 7.729070 8.226635 6.982333 22 H 4.612979 5.693929 6.314883 6.412720 5.524245 23 H 5.538233 6.826777 7.358026 7.507898 6.878377 11 12 13 14 15 11 C 0.000000 12 H 1.090084 0.000000 13 H 1.099758 1.773715 0.000000 14 H 1.090254 1.773407 1.779122 0.000000 15 H 3.374481 3.681012 3.776126 4.147675 0.000000 16 O 4.463759 3.700403 4.722400 5.405488 4.150343 17 H 5.354856 4.604100 5.511494 6.320069 4.862652 18 C 6.144805 5.802752 5.546180 7.131835 6.350093 19 H 6.543926 6.186647 5.859677 7.449557 7.193940 20 H 6.915294 6.485085 6.424385 7.931855 6.795787 21 H 6.256318 6.096047 5.570756 7.253297 6.188059 22 H 4.055045 3.750931 3.437330 4.998616 5.005594 23 H 5.013036 4.355255 4.697461 5.941790 5.738044 16 17 18 19 20 16 O 0.000000 17 H 0.967816 0.000000 18 C 4.285799 3.983480 0.000000 19 H 5.026528 4.753339 1.092181 0.000000 20 H 4.332149 3.799297 1.091677 1.769907 0.000000 21 H 4.845971 4.617806 1.091460 1.770173 1.772972 22 H 3.498006 3.712566 2.165458 2.500539 3.074663 23 H 2.737751 2.619861 2.162855 2.499598 2.507929 21 22 23 21 H 0.000000 22 H 2.510113 0.000000 23 H 3.071134 1.775287 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502339 -0.750132 -0.346563 2 8 0 1.939587 0.185825 0.606814 3 6 0 0.877634 0.923619 0.136486 4 6 0 -0.368635 0.663500 0.409744 5 6 0 -1.652588 0.538945 0.687313 6 7 0 -2.626954 -0.054088 -0.094299 7 6 0 -3.771838 -0.633724 0.595325 8 1 0 -4.061622 0.007703 1.427897 9 1 0 -4.615294 -0.706580 -0.092882 10 1 0 -3.558319 -1.637437 0.988989 11 6 0 -2.198420 -0.753095 -1.292190 12 1 0 -1.525652 -0.116795 -1.867332 13 1 0 -1.670188 -1.689165 -1.059355 14 1 0 -3.070251 -0.987356 -1.903489 15 1 0 -2.042287 0.947058 1.618519 16 8 0 1.269490 1.984788 -0.657574 17 1 0 2.185945 2.198299 -0.431319 18 6 0 3.701620 -1.413723 0.292653 19 1 0 4.135212 -2.136871 -0.401549 20 1 0 4.468209 -0.678261 0.544041 21 1 0 3.414066 -1.942213 1.203309 22 1 0 1.730074 -1.482291 -0.600384 23 1 0 2.785498 -0.214719 -1.256880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3609466 0.5649631 0.5170159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5608181955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.72D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.01D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 0.000023 0.000235 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. Inv3: Mode=1 IEnd= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1368 969. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1439 927. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -479.849347684 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021600 0.000134480 0.000049613 2 8 -0.000021730 -0.000188986 0.000001708 3 6 0.000016184 0.000041032 0.000332730 4 6 0.000084609 0.000117265 -0.000520312 5 6 0.000003357 -0.000015334 0.000127639 6 7 -0.000067462 -0.000021361 0.000092280 7 6 -0.000032487 -0.000027217 -0.000076726 8 1 0.000005365 0.000001268 0.000009909 9 1 0.000008503 0.000002988 0.000005184 10 1 -0.000000127 0.000018856 0.000021902 11 6 0.000036454 -0.000066005 0.000026140 12 1 -0.000004480 0.000009038 -0.000001896 13 1 -0.000011087 0.000015988 0.000001562 14 1 -0.000000990 0.000005406 -0.000006565 15 1 -0.000003954 -0.000012810 0.000020135 16 8 0.000051563 -0.000008912 -0.000015615 17 1 -0.000020677 0.000014619 0.000032702 18 6 0.000016094 -0.000019938 -0.000026553 19 1 -0.000011307 0.000030967 -0.000014597 20 1 -0.000013002 -0.000034222 -0.000007889 21 1 0.000010866 0.000013400 0.000052769 22 1 0.000020101 -0.000004370 -0.000016032 23 1 -0.000044193 -0.000006154 -0.000088088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520312 RMS 0.000087650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130894 RMS 0.000032457 Search for a local minimum. Step number 33 out of a maximum of 104 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 25 26 27 28 29 30 31 32 33 DE= -6.70D-07 DEPred=-4.70D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.48D-02 DXMaxT set to 9.25D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 0 ITU= 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00090 0.00220 0.00348 0.00528 0.00623 Eigenvalues --- 0.00845 0.01085 0.01433 0.02396 0.03088 Eigenvalues --- 0.05496 0.05676 0.05796 0.05835 0.06093 Eigenvalues --- 0.07288 0.07292 0.07536 0.07635 0.08114 Eigenvalues --- 0.10169 0.11289 0.14261 0.14827 0.15864 Eigenvalues --- 0.15978 0.15994 0.16008 0.16018 0.16026 Eigenvalues --- 0.16041 0.16242 0.16333 0.16529 0.21407 Eigenvalues --- 0.21554 0.22072 0.22412 0.24978 0.27972 Eigenvalues --- 0.30317 0.31308 0.34185 0.34291 0.34504 Eigenvalues --- 0.34580 0.34593 0.34616 0.34659 0.34769 Eigenvalues --- 0.35012 0.35043 0.35503 0.36702 0.37668 Eigenvalues --- 0.37830 0.38805 0.45638 0.50066 0.53600 Eigenvalues --- 0.58846 0.62697 0.75300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.14525506D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.95340 0.07483 -2.00000 0.90095 0.11754 RFO-DIIS coefs: -0.04672 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00483714 RMS(Int)= 0.00001869 Iteration 2 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73954 0.00013 -0.00001 -0.00002 -0.00002 2.73952 R2 2.85794 -0.00000 -0.00008 0.00006 -0.00002 2.85792 R3 2.06739 0.00001 -0.00019 0.00004 -0.00014 2.06725 R4 2.06622 0.00010 0.00005 0.00005 0.00010 2.06632 R5 2.60021 0.00000 0.00015 -0.00001 0.00014 2.60035 R6 2.46065 -0.00007 -0.00017 0.00013 -0.00004 2.46061 R7 2.61177 -0.00002 -0.00020 0.00019 -0.00001 2.61176 R8 2.49350 -0.00001 0.00008 -0.00005 0.00003 2.49353 R9 2.61302 -0.00011 -0.00029 -0.00008 -0.00037 2.61264 R10 2.05760 0.00002 0.00007 -0.00001 0.00006 2.05766 R11 2.75299 -0.00004 -0.00011 -0.00006 -0.00017 2.75282 R12 2.74316 -0.00004 -0.00013 -0.00005 -0.00018 2.74298 R13 2.06022 0.00001 -0.00001 0.00000 -0.00001 2.06021 R14 2.06176 0.00001 -0.00003 0.00003 -0.00000 2.06175 R15 2.07698 0.00003 -0.00003 0.00004 0.00001 2.07699 R16 2.05996 0.00000 -0.00004 0.00001 -0.00003 2.05993 R17 2.07824 0.00002 -0.00001 0.00003 0.00002 2.07826 R18 2.06028 0.00000 0.00005 -0.00000 0.00005 2.06033 R19 1.82891 0.00002 -0.00001 -0.00007 -0.00008 1.82883 R20 2.06392 0.00004 -0.00007 0.00003 -0.00005 2.06388 R21 2.06297 0.00003 -0.00010 0.00004 -0.00006 2.06291 R22 2.06256 0.00006 -0.00007 0.00003 -0.00004 2.06252 A1 1.88931 -0.00003 -0.00008 -0.00003 -0.00011 1.88919 A2 1.88665 0.00000 0.00014 -0.00001 0.00013 1.88678 A3 1.90912 0.00002 0.00007 -0.00023 -0.00016 1.90896 A4 1.94355 0.00003 -0.00001 0.00022 0.00021 1.94376 A5 1.94055 -0.00001 -0.00012 0.00001 -0.00011 1.94044 A6 1.89374 -0.00000 0.00001 0.00003 0.00004 1.89378 A7 2.00533 0.00003 0.00009 -0.00014 -0.00005 2.00528 A8 2.16498 0.00013 0.00030 0.00013 0.00043 2.16541 A9 1.97062 -0.00006 -0.00052 0.00008 -0.00044 1.97018 A10 2.14756 -0.00006 0.00022 -0.00020 0.00002 2.14758 A11 3.03497 0.00000 0.00185 -0.00042 0.00143 3.03640 A12 2.22339 0.00003 0.00035 -0.00006 0.00029 2.22368 A13 2.08608 -0.00003 -0.00024 -0.00003 -0.00028 2.08581 A14 1.97358 -0.00001 -0.00010 0.00009 -0.00002 1.97356 A15 2.04523 0.00002 0.00015 0.00022 0.00037 2.04561 A16 2.05438 -0.00000 0.00038 0.00007 0.00045 2.05483 A17 2.01645 -0.00002 0.00012 0.00004 0.00016 2.01661 A18 1.91379 0.00001 0.00007 0.00001 0.00008 1.91387 A19 1.91295 0.00001 -0.00013 0.00013 -0.00000 1.91295 A20 1.96084 0.00001 0.00000 0.00001 0.00002 1.96086 A21 1.89180 -0.00001 0.00001 -0.00002 -0.00001 1.89178 A22 1.89168 -0.00001 0.00006 -0.00009 -0.00003 1.89165 A23 1.89139 -0.00001 -0.00001 -0.00005 -0.00007 1.89133 A24 1.91400 0.00001 -0.00003 -0.00001 -0.00003 1.91397 A25 1.95730 0.00001 0.00015 -0.00007 0.00008 1.95738 A26 1.90720 0.00001 0.00008 0.00005 0.00013 1.90733 A27 1.88820 -0.00001 0.00003 -0.00002 0.00000 1.88820 A28 1.89982 -0.00001 -0.00011 0.00005 -0.00006 1.89976 A29 1.89643 -0.00001 -0.00013 0.00000 -0.00012 1.89631 A30 1.87921 -0.00007 -0.00005 -0.00032 -0.00037 1.87884 A31 1.91419 -0.00000 0.00003 0.00000 0.00003 1.91422 A32 1.93753 -0.00002 -0.00005 -0.00002 -0.00008 1.93746 A33 1.93498 0.00001 0.00000 0.00003 0.00003 1.93501 A34 1.88984 0.00001 -0.00003 -0.00003 -0.00006 1.88978 A35 1.89053 -0.00000 0.00006 -0.00001 0.00005 1.89058 A36 1.89556 0.00001 -0.00001 0.00003 0.00003 1.89558 D1 3.08227 0.00001 0.00688 0.00021 0.00709 3.08937 D2 -1.09356 0.00002 0.00691 0.00045 0.00736 -1.08620 D3 0.96531 0.00003 0.00704 0.00035 0.00739 0.97270 D4 3.12606 0.00000 0.00116 0.00035 0.00150 3.12757 D5 -1.06944 0.00000 0.00110 0.00030 0.00140 -1.06804 D6 1.03913 0.00000 0.00106 0.00035 0.00140 1.04053 D7 1.05445 0.00000 0.00104 0.00026 0.00129 1.05575 D8 -3.14105 0.00000 0.00098 0.00021 0.00119 -3.13986 D9 -1.03248 0.00000 0.00094 0.00025 0.00119 -1.03129 D10 -1.05970 0.00000 0.00112 0.00005 0.00117 -1.05853 D11 1.02798 0.00000 0.00106 0.00001 0.00107 1.02905 D12 3.13654 -0.00000 0.00102 0.00005 0.00107 3.13761 D13 1.76478 0.00002 -0.00330 -0.00073 -0.00403 1.76075 D14 -1.38291 -0.00002 -0.00362 -0.00069 -0.00431 -1.38722 D15 2.52254 -0.00006 -0.00582 -0.00291 -0.00873 2.51382 D16 -0.61234 -0.00001 -0.00547 -0.00295 -0.00842 -0.62077 D17 -0.39345 0.00003 0.00332 0.00120 0.00452 -0.38893 D18 2.74211 -0.00002 0.00301 0.00124 0.00425 2.74636 D19 2.03274 0.00000 0.00731 0.00182 0.00913 2.04187 D20 -1.08992 -0.00001 0.00685 0.00237 0.00922 -1.08070 D21 2.65410 -0.00000 0.00094 0.00055 0.00149 2.65559 D22 0.12706 -0.00000 -0.00017 -0.00002 -0.00019 0.12686 D23 -0.50539 0.00000 0.00137 0.00003 0.00140 -0.50399 D24 -3.03244 0.00000 0.00025 -0.00053 -0.00028 -3.03272 D25 0.68201 -0.00001 0.00012 -0.00076 -0.00064 0.68138 D26 2.75669 -0.00000 0.00010 -0.00070 -0.00060 2.75609 D27 -1.42271 -0.00000 -0.00001 -0.00067 -0.00067 -1.42338 D28 -3.06090 0.00000 0.00130 -0.00020 0.00111 -3.05979 D29 -0.98621 0.00000 0.00128 -0.00014 0.00114 -0.98507 D30 1.11757 0.00000 0.00118 -0.00011 0.00107 1.11864 D31 -0.86075 0.00001 0.00347 0.00029 0.00376 -0.85699 D32 1.23741 0.00001 0.00358 0.00021 0.00379 1.24119 D33 -2.94188 0.00001 0.00357 0.00020 0.00377 -2.93810 D34 2.88543 -0.00001 0.00236 -0.00033 0.00203 2.88746 D35 -1.29960 -0.00001 0.00247 -0.00041 0.00206 -1.29754 D36 0.80430 -0.00001 0.00247 -0.00042 0.00205 0.80635 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019242 0.001800 NO RMS Displacement 0.004873 0.001200 NO Predicted change in Energy=-4.518210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714136 0.710171 -0.180664 2 8 0 1.275666 -0.507657 0.369953 3 6 0 2.367417 -1.000109 -0.307592 4 6 0 3.599846 -0.841344 0.081472 5 6 0 4.872881 -0.808101 0.427032 6 7 0 5.849177 0.049468 -0.045060 7 6 0 6.961856 0.347338 0.846726 8 1 0 7.248781 -0.553973 1.388834 9 1 0 7.819044 0.685109 0.262354 10 1 0 6.712898 1.127973 1.579285 11 6 0 5.431522 1.137855 -0.909871 12 1 0 4.787654 0.751901 -1.700265 13 1 0 4.875701 1.912785 -0.362115 14 1 0 6.311172 1.594848 -1.363831 15 1 0 5.250960 -1.527853 1.151357 16 8 0 2.021654 -1.694908 -1.451206 17 1 0 1.104821 -1.987954 -1.350583 18 6 0 -0.511444 1.073945 0.627310 19 1 0 -0.945967 1.998224 0.240397 20 1 0 -1.267364 0.288701 0.566756 21 1 0 -0.253537 1.228950 1.676451 22 1 0 1.476487 1.492579 -0.122659 23 1 0 0.460776 0.549744 -1.232190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449689 0.000000 3 C 2.382122 1.376044 0.000000 4 C 3.286828 2.365668 1.302098 0.000000 5 C 4.468736 3.610191 2.617993 1.319520 0.000000 6 N 5.179147 4.625973 3.645983 2.422611 1.382552 7 C 6.342017 5.769843 4.925133 3.647148 2.423840 8 H 6.838347 6.059569 5.186967 3.886709 2.575762 9 H 7.118751 6.652072 5.734548 4.490479 3.307064 10 H 6.265551 5.805279 5.193481 3.976524 2.908906 11 C 4.792535 4.649387 3.784491 2.873156 2.426136 12 H 4.347928 4.266890 3.296456 2.669064 2.639368 13 H 4.335647 4.399400 3.844401 3.067540 2.833017 14 H 5.788727 5.725632 4.837629 3.921125 3.324160 15 H 5.231234 4.177842 3.274427 2.083777 1.088868 16 O 3.017993 2.298409 1.382082 2.359738 3.527562 17 H 2.966685 2.276118 1.912542 3.096877 4.330155 18 C 1.512349 2.400303 3.669274 4.568257 5.707290 19 H 2.142969 3.351399 4.502089 5.362166 6.462916 20 H 2.159308 2.672062 3.954382 5.020183 6.238998 21 H 2.157406 2.657291 3.971716 4.656032 5.656039 22 H 1.093941 2.069768 2.653573 3.161885 4.138934 23 H 1.093451 2.085427 2.625301 3.676221 4.905449 6 7 8 9 10 6 N 0.000000 7 C 1.456730 0.000000 8 H 2.092627 1.090216 0.000000 9 H 2.092586 1.091032 1.769034 0.000000 10 H 2.132529 1.099096 1.775496 1.775949 0.000000 11 C 1.451524 2.460177 3.383602 2.698027 2.799629 12 H 2.088049 3.373127 4.159927 3.611877 3.821445 13 H 2.126060 2.874711 3.844767 3.249680 2.785724 14 H 2.083458 2.620350 3.615759 2.397036 3.006873 15 H 2.068144 2.556620 2.235202 3.504651 3.061666 16 O 4.435090 5.818664 6.057262 6.496960 6.257819 17 H 5.325823 6.677321 6.878151 7.404568 7.052918 18 C 6.477587 7.511744 7.965622 8.347539 7.286995 19 H 7.074823 8.101032 8.659476 8.862853 7.823565 20 H 7.146797 8.234189 8.597130 9.100143 8.087903 21 H 6.449643 7.316254 7.716626 8.213525 6.967844 22 H 4.605324 5.686875 6.308119 6.405331 5.518111 23 H 5.540255 6.828390 7.359687 7.509734 6.879519 11 12 13 14 15 11 C 0.000000 12 H 1.090068 0.000000 13 H 1.099768 1.773711 0.000000 14 H 1.090279 1.773374 1.779071 0.000000 15 H 3.374502 3.680174 3.777488 4.147468 0.000000 16 O 4.465958 3.701304 4.727277 5.406486 4.150863 17 H 5.355861 4.603514 5.514742 6.320027 4.864347 18 C 6.138880 5.796702 5.541114 7.126294 6.344232 19 H 6.537256 6.180121 5.853387 7.443274 7.187835 20 H 6.912059 6.482066 6.421659 7.928896 6.791920 21 H 6.246379 6.086328 5.561696 7.243797 6.178606 22 H 4.048188 3.741827 3.433448 4.992509 4.999278 23 H 5.015783 4.356815 4.701753 5.944469 5.739650 16 17 18 19 20 16 O 0.000000 17 H 0.967773 0.000000 18 C 4.289913 3.987430 0.000000 19 H 5.030658 4.756739 1.092156 0.000000 20 H 4.338722 3.806127 1.091646 1.769824 0.000000 21 H 4.848471 4.621314 1.091439 1.770168 1.772946 22 H 3.496043 3.709453 2.165544 2.501154 3.074628 23 H 2.742767 2.620825 2.162808 2.499106 2.508150 21 22 23 21 H 0.000000 22 H 2.509837 0.000000 23 H 3.071117 1.775294 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500590 -0.749801 -0.348258 2 8 0 1.940994 0.187480 0.605658 3 6 0 0.878644 0.925971 0.137109 4 6 0 -0.367630 0.665188 0.409608 5 6 0 -1.651189 0.538096 0.687915 6 7 0 -2.625384 -0.054684 -0.093755 7 6 0 -3.769813 -0.635723 0.595258 8 1 0 -4.059586 0.004224 1.428967 9 1 0 -4.613452 -0.707754 -0.092809 10 1 0 -3.555906 -1.640024 0.987220 11 6 0 -2.197774 -0.750619 -1.293648 12 1 0 -1.523678 -0.113707 -1.866523 13 1 0 -1.671334 -1.688425 -1.063708 14 1 0 -3.069771 -0.981400 -1.906078 15 1 0 -2.040547 0.943905 1.620307 16 8 0 1.270601 1.989140 -0.654214 17 1 0 2.188257 2.199268 -0.429852 18 6 0 3.694601 -1.421327 0.292514 19 1 0 4.126684 -2.144499 -0.402561 20 1 0 4.464061 -0.690451 0.548331 21 1 0 3.401718 -1.951069 1.200717 22 1 0 1.724825 -1.476927 -0.605523 23 1 0 2.789087 -0.214023 -1.256744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3537809 0.5657317 0.5173148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5805635209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.71D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.98D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000791 0.000017 0.000256 Ang= -0.10 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. Inv3: Mode=1 IEnd= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1173 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1317 305. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -479.849348589 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063422 0.000075892 0.000014700 2 8 0.000050863 -0.000144893 0.000050214 3 6 0.000000954 -0.000015599 0.000292321 4 6 0.000061163 0.000168730 -0.000494580 5 6 -0.000065668 -0.000083601 0.000204523 6 7 -0.000004994 -0.000012397 0.000032155 7 6 -0.000020031 -0.000017549 -0.000059216 8 1 0.000002230 -0.000003120 0.000009818 9 1 0.000013906 0.000002907 0.000002273 10 1 -0.000001762 0.000019685 0.000018573 11 6 0.000019616 -0.000024705 0.000011497 12 1 -0.000003476 0.000002339 -0.000005750 13 1 -0.000016885 0.000007276 0.000001167 14 1 0.000001358 0.000002962 0.000007073 15 1 0.000005074 -0.000006340 0.000003595 16 8 0.000068181 0.000005311 -0.000026650 17 1 -0.000046598 -0.000012813 0.000018902 18 6 0.000028004 -0.000012424 -0.000032937 19 1 -0.000015470 0.000045711 -0.000019677 20 1 -0.000028306 -0.000047754 -0.000009735 21 1 0.000014574 0.000012493 0.000066005 22 1 0.000034395 0.000028376 0.000000355 23 1 -0.000033706 0.000009512 -0.000084627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494580 RMS 0.000084355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142875 RMS 0.000027470 Search for a local minimum. Step number 34 out of a maximum of 104 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 25 26 27 28 29 30 31 32 33 34 DE= -9.06D-07 DEPred=-4.52D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.51D-02 DXMaxT set to 9.25D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 1 ITU= 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00071 0.00182 0.00345 0.00568 0.00675 Eigenvalues --- 0.00862 0.01085 0.01436 0.02387 0.03114 Eigenvalues --- 0.05501 0.05675 0.05786 0.05835 0.05998 Eigenvalues --- 0.07287 0.07295 0.07495 0.07634 0.07849 Eigenvalues --- 0.09971 0.11338 0.14337 0.14540 0.15747 Eigenvalues --- 0.15959 0.15992 0.15997 0.16019 0.16035 Eigenvalues --- 0.16051 0.16205 0.16259 0.16377 0.21324 Eigenvalues --- 0.21552 0.22037 0.22238 0.24829 0.26511 Eigenvalues --- 0.30210 0.31557 0.34180 0.34289 0.34432 Eigenvalues --- 0.34580 0.34586 0.34615 0.34644 0.34668 Eigenvalues --- 0.35012 0.35045 0.35491 0.36521 0.37674 Eigenvalues --- 0.37831 0.38749 0.45026 0.50454 0.52896 Eigenvalues --- 0.59306 0.61561 0.71490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.46212494D-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: 1.77332 -2.00000 1.74035 -0.51367 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00227244 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73952 0.00014 0.00000 0.00007 0.00007 2.73959 R2 2.85792 0.00000 -0.00007 0.00007 -0.00000 2.85792 R3 2.06725 0.00004 -0.00011 0.00002 -0.00008 2.06717 R4 2.06632 0.00009 0.00002 0.00010 0.00013 2.06645 R5 2.60035 -0.00001 0.00003 0.00007 0.00010 2.60045 R6 2.46061 -0.00008 -0.00002 -0.00011 -0.00013 2.46048 R7 2.61176 0.00000 -0.00018 0.00022 0.00004 2.61180 R8 2.49353 -0.00001 -0.00003 0.00007 0.00004 2.49357 R9 2.61264 -0.00003 -0.00020 -0.00005 -0.00025 2.61240 R10 2.05766 0.00001 0.00002 0.00002 0.00004 2.05771 R11 2.75282 -0.00002 -0.00009 -0.00006 -0.00015 2.75267 R12 2.74298 -0.00002 -0.00008 -0.00002 -0.00010 2.74289 R13 2.06021 0.00001 -0.00001 0.00001 0.00000 2.06021 R14 2.06175 0.00001 -0.00001 0.00002 0.00000 2.06176 R15 2.07699 0.00003 0.00000 0.00003 0.00003 2.07702 R16 2.05993 0.00001 -0.00002 0.00001 -0.00001 2.05992 R17 2.07826 0.00001 0.00001 0.00003 0.00003 2.07829 R18 2.06033 -0.00000 0.00001 0.00000 0.00001 2.06034 R19 1.82883 0.00005 -0.00016 0.00014 -0.00002 1.82881 R20 2.06388 0.00005 -0.00005 0.00004 -0.00000 2.06387 R21 2.06291 0.00005 -0.00008 0.00006 -0.00002 2.06290 R22 2.06252 0.00007 -0.00005 0.00006 0.00001 2.06253 A1 1.88919 -0.00002 0.00002 -0.00007 -0.00005 1.88915 A2 1.88678 -0.00000 -0.00003 0.00005 0.00002 1.88680 A3 1.90896 0.00003 0.00006 -0.00005 0.00001 1.90897 A4 1.94376 0.00001 -0.00004 0.00019 0.00016 1.94392 A5 1.94044 -0.00001 -0.00006 -0.00010 -0.00016 1.94028 A6 1.89378 -0.00000 0.00004 -0.00002 0.00002 1.89380 A7 2.00528 0.00004 0.00007 -0.00006 0.00000 2.00528 A8 2.16541 0.00006 0.00035 0.00011 0.00045 2.16586 A9 1.97018 -0.00001 -0.00039 0.00002 -0.00037 1.96981 A10 2.14758 -0.00005 0.00004 -0.00012 -0.00008 2.14749 A11 3.03640 -0.00004 0.00013 -0.00029 -0.00016 3.03624 A12 2.22368 -0.00000 0.00008 0.00004 0.00012 2.22381 A13 2.08581 0.00000 -0.00012 -0.00001 -0.00012 2.08569 A14 1.97356 -0.00000 0.00004 -0.00004 -0.00000 1.97356 A15 2.04561 0.00002 0.00009 0.00025 0.00034 2.04594 A16 2.05483 -0.00001 0.00003 0.00022 0.00024 2.05508 A17 2.01661 -0.00001 0.00002 0.00010 0.00012 2.01673 A18 1.91387 0.00000 0.00003 0.00004 0.00007 1.91394 A19 1.91295 0.00001 -0.00002 0.00006 0.00004 1.91299 A20 1.96086 0.00000 0.00001 0.00001 0.00002 1.96087 A21 1.89178 -0.00001 -0.00000 -0.00001 -0.00001 1.89177 A22 1.89165 -0.00001 -0.00001 -0.00006 -0.00006 1.89159 A23 1.89133 -0.00001 -0.00001 -0.00004 -0.00006 1.89127 A24 1.91397 0.00001 0.00003 -0.00001 0.00002 1.91398 A25 1.95738 0.00001 0.00007 -0.00006 0.00001 1.95739 A26 1.90733 -0.00000 -0.00001 0.00009 0.00008 1.90741 A27 1.88820 -0.00001 0.00000 -0.00006 -0.00005 1.88815 A28 1.89976 0.00000 -0.00007 0.00007 0.00000 1.89976 A29 1.89631 -0.00000 -0.00003 -0.00003 -0.00006 1.89625 A30 1.87884 -0.00002 -0.00007 -0.00022 -0.00029 1.87855 A31 1.91422 -0.00000 0.00003 -0.00001 0.00002 1.91424 A32 1.93746 -0.00002 -0.00005 -0.00001 -0.00007 1.93739 A33 1.93501 0.00001 0.00001 0.00001 0.00002 1.93503 A34 1.88978 0.00001 -0.00001 0.00000 -0.00001 1.88977 A35 1.89058 -0.00000 -0.00001 0.00002 0.00001 1.89059 A36 1.89558 0.00001 0.00003 -0.00001 0.00002 1.89561 D1 3.08937 -0.00001 0.00112 0.00115 0.00227 3.09164 D2 -1.08620 -0.00000 0.00107 0.00137 0.00244 -1.08376 D3 0.97270 0.00001 0.00114 0.00135 0.00249 0.97519 D4 3.12757 -0.00001 0.00014 0.00043 0.00057 3.12814 D5 -1.06804 -0.00001 0.00012 0.00042 0.00053 -1.06750 D6 1.04053 -0.00001 0.00013 0.00041 0.00053 1.04106 D7 1.05575 0.00000 0.00018 0.00030 0.00048 1.05623 D8 -3.13986 0.00000 0.00016 0.00029 0.00044 -3.13941 D9 -1.03129 0.00000 0.00017 0.00028 0.00044 -1.03085 D10 -1.05853 0.00001 0.00020 0.00026 0.00046 -1.05808 D11 1.02905 0.00001 0.00017 0.00025 0.00042 1.02947 D12 3.13761 0.00001 0.00018 0.00024 0.00042 3.13803 D13 1.76075 0.00002 -0.00367 -0.00146 -0.00513 1.75562 D14 -1.38722 -0.00001 -0.00363 -0.00154 -0.00517 -1.39239 D15 2.51382 -0.00005 -0.00401 -0.00429 -0.00831 2.50551 D16 -0.62077 -0.00002 -0.00405 -0.00421 -0.00826 -0.62902 D17 -0.38893 0.00001 0.00276 0.00156 0.00431 -0.38461 D18 2.74636 -0.00002 0.00279 0.00148 0.00427 2.75063 D19 2.04187 -0.00000 0.00507 0.00391 0.00898 2.05085 D20 -1.08070 0.00000 0.00446 0.00449 0.00895 -1.07176 D21 2.65559 -0.00000 -0.00018 0.00104 0.00086 2.65645 D22 0.12686 0.00000 -0.00041 0.00006 -0.00034 0.12652 D23 -0.50399 -0.00000 0.00040 0.00049 0.00088 -0.50311 D24 -3.03272 -0.00000 0.00017 -0.00049 -0.00032 -3.03303 D25 0.68138 -0.00000 0.00005 -0.00112 -0.00106 0.68031 D26 2.75609 -0.00000 0.00006 -0.00107 -0.00101 2.75508 D27 -1.42338 0.00000 0.00004 -0.00108 -0.00104 -1.42442 D28 -3.05979 -0.00001 0.00028 -0.00013 0.00015 -3.05964 D29 -0.98507 -0.00000 0.00028 -0.00008 0.00020 -0.98487 D30 1.11864 -0.00000 0.00026 -0.00009 0.00017 1.11881 D31 -0.85699 0.00000 0.00029 0.00132 0.00161 -0.85539 D32 1.24119 -0.00000 0.00036 0.00120 0.00156 1.24275 D33 -2.93810 -0.00000 0.00036 0.00119 0.00155 -2.93655 D34 2.88746 -0.00001 0.00004 0.00031 0.00036 2.88782 D35 -1.29754 -0.00001 0.00012 0.00019 0.00031 -1.29723 D36 0.80635 -0.00001 0.00012 0.00018 0.00030 0.80665 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007211 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-2.624111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715595 0.709887 -0.180346 2 8 0 1.274286 -0.510333 0.367957 3 6 0 2.366956 -1.002259 -0.308596 4 6 0 3.599150 -0.841894 0.080324 5 6 0 4.871914 -0.807683 0.426862 6 7 0 5.848006 0.050278 -0.044557 7 6 0 6.960445 0.348432 0.847304 8 1 0 7.247077 -0.552573 1.390082 9 1 0 7.817876 0.685712 0.263002 10 1 0 6.711465 1.129565 1.579347 11 6 0 5.430844 1.138022 -0.910329 12 1 0 4.786809 0.751650 -1.700376 13 1 0 4.875310 1.913687 -0.363291 14 1 0 6.310652 1.594316 -1.364702 15 1 0 5.249813 -1.527034 1.151713 16 8 0 2.022010 -1.698723 -1.451470 17 1 0 1.104205 -1.989086 -1.352026 18 6 0 -0.509460 1.074607 0.627995 19 1 0 -0.942215 2.000317 0.242529 20 1 0 -1.266785 0.290846 0.565944 21 1 0 -0.251489 1.227385 1.677450 22 1 0 1.479647 1.490445 -0.120632 23 1 0 0.462030 0.552127 -1.232295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449727 0.000000 3 C 2.382201 1.376097 0.000000 4 C 3.284945 2.365937 1.302028 0.000000 5 C 4.466173 3.610376 2.617933 1.319541 0.000000 6 N 5.176405 4.626378 3.646266 2.422586 1.382422 7 C 6.339153 5.770586 4.925506 3.647388 2.423909 8 H 6.835225 6.059766 5.186840 3.886714 2.575709 9 H 7.116146 6.652828 5.734850 4.490502 3.306928 10 H 6.262835 5.806863 5.194590 3.977465 2.909485 11 C 4.790590 4.650599 3.785538 2.873424 2.426160 12 H 4.345920 4.267133 3.296807 2.668485 2.638921 13 H 4.334263 4.402042 3.846761 3.068975 2.833763 14 H 5.787018 5.726835 4.838419 3.921156 3.324044 15 H 5.228511 4.177652 3.273952 2.083742 1.088891 16 O 3.020576 2.298190 1.382104 2.359643 3.527610 17 H 2.967879 2.274638 1.912358 3.097164 4.330795 18 C 1.512348 2.400293 3.669379 4.566574 5.704617 19 H 2.142981 3.351414 4.502201 5.359895 6.459330 20 H 2.159254 2.671728 3.954873 5.019587 6.237767 21 H 2.157420 2.657523 3.971391 4.654047 5.652852 22 H 1.093897 2.069784 2.652587 3.157924 4.133838 23 H 1.093518 2.085518 2.626419 3.675294 4.903974 6 7 8 9 10 6 N 0.000000 7 C 1.456651 0.000000 8 H 2.092610 1.090218 0.000000 9 H 2.092548 1.091034 1.769031 0.000000 10 H 2.132484 1.099111 1.775469 1.775927 0.000000 11 C 1.451473 2.460164 3.383593 2.698001 2.799741 12 H 2.088014 3.373122 4.159910 3.612004 3.821480 13 H 2.126034 2.874604 3.844741 3.249440 2.785705 14 H 2.083477 2.620577 3.615917 2.397228 3.007335 15 H 2.068046 2.556619 2.235052 3.504426 3.062159 16 O 4.435837 5.819222 6.057178 6.497462 6.259078 17 H 5.326550 6.678068 6.878779 7.405150 7.054098 18 C 6.474485 7.508322 7.961932 8.344399 7.283533 19 H 7.070515 8.096080 8.654400 8.858206 7.818191 20 H 7.144987 8.232241 8.595139 9.098284 8.085970 21 H 6.446296 7.312571 7.712284 8.210282 6.964332 22 H 4.600264 5.681570 6.302335 6.400619 5.512902 23 H 5.538169 6.826099 7.357587 7.507479 6.877079 11 12 13 14 15 11 C 0.000000 12 H 1.090064 0.000000 13 H 1.099784 1.773686 0.000000 14 H 1.090284 1.773376 1.779053 0.000000 15 H 3.374510 3.679836 3.778102 4.147355 0.000000 16 O 4.467674 3.702755 4.730219 5.407780 4.150271 17 H 5.356651 4.603754 5.516382 6.320445 4.865005 18 C 6.136585 5.794487 5.539175 7.124245 6.341297 19 H 6.533646 6.177035 5.849626 7.439900 7.184013 20 H 6.910523 6.480320 6.420469 7.927420 6.790719 21 H 6.244478 6.084446 5.560549 7.242308 6.174751 22 H 4.044723 3.738814 3.430532 4.989701 4.993816 23 H 5.013587 4.354610 4.699581 5.942228 5.738404 16 17 18 19 20 16 O 0.000000 17 H 0.967763 0.000000 18 C 4.292305 3.988811 0.000000 19 H 5.033802 4.758758 1.092154 0.000000 20 H 4.341028 3.807663 1.091638 1.769812 0.000000 21 H 4.849851 4.621831 1.091443 1.770177 1.772957 22 H 3.498011 3.710043 2.165620 2.501454 3.074624 23 H 2.747345 2.623830 2.162743 2.498853 2.508133 21 22 23 21 H 0.000000 22 H 2.509807 0.000000 23 H 3.071108 1.775325 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498523 -0.751250 -0.348219 2 8 0 1.942363 0.189123 0.604719 3 6 0 0.879335 0.927319 0.137085 4 6 0 -0.366813 0.665596 0.408917 5 6 0 -1.650180 0.537743 0.687860 6 7 0 -2.624521 -0.055103 -0.093347 7 6 0 -3.768911 -0.636059 0.595633 8 1 0 -4.058069 0.003330 1.429987 9 1 0 -4.612877 -0.707174 -0.092131 10 1 0 -3.555376 -1.640788 0.986744 11 6 0 -2.197768 -0.750054 -1.294054 12 1 0 -1.523280 -0.113084 -1.866397 13 1 0 -1.671991 -1.688531 -1.065263 14 1 0 -3.070049 -0.979545 -1.906573 15 1 0 -2.039126 0.942990 1.620694 16 8 0 1.270874 1.991739 -0.652799 17 1 0 2.189606 2.199359 -0.430557 18 6 0 3.691747 -1.424402 0.292312 19 1 0 4.121622 -2.149466 -0.402159 20 1 0 4.462973 -0.694755 0.546276 21 1 0 3.398671 -1.952222 1.201575 22 1 0 1.720699 -1.476876 -0.603304 23 1 0 2.787353 -0.217762 -1.258027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3501614 0.5661154 0.5174273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5848672722 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.70D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.98D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000140 -0.000041 0.000133 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. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1580 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1087 80. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -479.849349028 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084439 0.000038871 -0.000011058 2 8 0.000075008 -0.000103435 0.000056150 3 6 -0.000066423 -0.000050944 0.000226941 4 6 0.000110396 0.000181954 -0.000436295 5 6 -0.000088832 -0.000103991 0.000237826 6 7 0.000019345 -0.000009480 -0.000008709 7 6 -0.000003295 -0.000006821 -0.000029043 8 1 -0.000000884 -0.000004879 0.000004600 9 1 0.000015982 0.000003314 0.000000008 10 1 -0.000003593 0.000014827 0.000011505 11 6 -0.000001224 0.000002397 0.000012009 12 1 -0.000000644 -0.000003784 -0.000008209 13 1 -0.000013029 0.000000626 -0.000001158 14 1 0.000003970 0.000000712 0.000011025 15 1 0.000005780 -0.000001286 -0.000006347 16 8 0.000048838 0.000016909 -0.000023572 17 1 -0.000045640 -0.000023074 0.000010161 18 6 0.000037212 -0.000007001 -0.000027291 19 1 -0.000014761 0.000046887 -0.000020940 20 1 -0.000034123 -0.000048614 -0.000008417 21 1 0.000013763 0.000009808 0.000065667 22 1 0.000038839 0.000044400 0.000008815 23 1 -0.000012246 0.000002602 -0.000063667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436295 RMS 0.000078698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115337 RMS 0.000021551 Search for a local minimum. Step number 35 out of a maximum of 104 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 25 26 27 28 29 30 31 32 33 34 35 DE= -4.39D-07 DEPred=-2.62D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.05D-02 DXMaxT set to 9.25D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 0 ITU= 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00050 0.00153 0.00349 0.00586 0.00735 Eigenvalues --- 0.00831 0.01083 0.01479 0.02387 0.03082 Eigenvalues --- 0.05509 0.05675 0.05778 0.05836 0.05907 Eigenvalues --- 0.07288 0.07294 0.07393 0.07633 0.07784 Eigenvalues --- 0.09453 0.11328 0.14031 0.14675 0.15774 Eigenvalues --- 0.15948 0.15995 0.16002 0.16021 0.16036 Eigenvalues --- 0.16070 0.16127 0.16324 0.16360 0.21216 Eigenvalues --- 0.21690 0.21906 0.22135 0.24302 0.26396 Eigenvalues --- 0.29991 0.31397 0.34079 0.34250 0.34294 Eigenvalues --- 0.34558 0.34581 0.34614 0.34635 0.34674 Eigenvalues --- 0.35012 0.35038 0.35498 0.36561 0.37456 Eigenvalues --- 0.37806 0.39160 0.42332 0.49702 0.51139 Eigenvalues --- 0.55339 0.62262 0.71822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.08636696D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16284 0.31575 -2.00000 1.86072 -0.33931 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149462 RMS(Int)= 0.00001869 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73959 0.00012 0.00012 0.00002 0.00013 2.73972 R2 2.85792 0.00000 -0.00007 0.00007 0.00001 2.85793 R3 2.06717 0.00006 -0.00007 0.00000 -0.00007 2.06710 R4 2.06645 0.00006 0.00001 0.00011 0.00012 2.06657 R5 2.60045 -0.00002 -0.00010 0.00009 -0.00001 2.60044 R6 2.46048 -0.00001 -0.00007 -0.00003 -0.00010 2.46038 R7 2.61180 0.00001 -0.00008 0.00010 0.00002 2.61182 R8 2.49357 -0.00001 -0.00004 0.00007 0.00003 2.49360 R9 2.61240 0.00001 -0.00016 -0.00011 -0.00027 2.61213 R10 2.05771 -0.00000 0.00001 0.00002 0.00003 2.05774 R11 2.75267 -0.00000 -0.00012 -0.00008 -0.00019 2.75248 R12 2.74289 -0.00000 -0.00006 -0.00004 -0.00010 2.74278 R13 2.06021 0.00001 -0.00000 0.00001 0.00000 2.06022 R14 2.06176 0.00001 -0.00001 0.00002 0.00001 2.06177 R15 2.07702 0.00002 0.00003 0.00002 0.00005 2.07707 R16 2.05992 0.00001 -0.00000 0.00001 0.00000 2.05993 R17 2.07829 0.00001 0.00002 0.00002 0.00003 2.07832 R18 2.06034 -0.00000 -0.00001 0.00001 -0.00000 2.06033 R19 1.82881 0.00005 -0.00013 0.00009 -0.00003 1.82878 R20 2.06387 0.00005 -0.00003 0.00004 0.00001 2.06388 R21 2.06290 0.00006 -0.00006 0.00006 0.00000 2.06290 R22 2.06253 0.00007 -0.00003 0.00005 0.00002 2.06254 A1 1.88915 -0.00001 0.00000 -0.00011 -0.00010 1.88904 A2 1.88680 0.00000 -0.00012 0.00014 0.00002 1.88683 A3 1.90897 0.00001 0.00018 -0.00019 -0.00001 1.90896 A4 1.94392 -0.00000 -0.00000 0.00023 0.00022 1.94414 A5 1.94028 0.00000 -0.00008 -0.00009 -0.00017 1.94011 A6 1.89380 -0.00000 0.00002 0.00002 0.00004 1.89384 A7 2.00528 0.00002 0.00026 0.00004 0.00029 2.00557 A8 2.16586 0.00001 0.00030 0.00018 0.00048 2.16634 A9 1.96981 0.00000 -0.00014 -0.00012 -0.00025 1.96956 A10 2.14749 -0.00001 -0.00016 -0.00006 -0.00022 2.14727 A11 3.03624 -0.00003 -0.00110 0.00039 -0.00070 3.03554 A12 2.22381 -0.00001 -0.00002 0.00007 0.00006 2.22386 A13 2.08569 0.00001 -0.00005 -0.00003 -0.00008 2.08560 A14 1.97356 0.00000 0.00008 -0.00005 0.00003 1.97358 A15 2.04594 0.00002 0.00009 0.00030 0.00040 2.04634 A16 2.05508 -0.00002 -0.00014 0.00028 0.00014 2.05522 A17 2.01673 -0.00000 -0.00001 0.00015 0.00013 2.01687 A18 1.91394 -0.00000 0.00003 0.00003 0.00006 1.91400 A19 1.91299 0.00001 0.00004 0.00008 0.00012 1.91311 A20 1.96087 -0.00000 0.00002 0.00001 0.00003 1.96090 A21 1.89177 -0.00000 -0.00000 -0.00002 -0.00003 1.89175 A22 1.89159 0.00000 -0.00007 -0.00004 -0.00011 1.89147 A23 1.89127 -0.00000 -0.00002 -0.00006 -0.00007 1.89120 A24 1.91398 0.00000 0.00009 -0.00003 0.00005 1.91404 A25 1.95739 0.00001 0.00005 -0.00005 -0.00000 1.95739 A26 1.90741 -0.00001 -0.00003 0.00008 0.00004 1.90745 A27 1.88815 -0.00000 -0.00006 -0.00002 -0.00008 1.88807 A28 1.89976 0.00001 -0.00006 0.00007 0.00001 1.89977 A29 1.89625 0.00000 0.00001 -0.00004 -0.00003 1.89622 A30 1.87855 -0.00000 0.00003 -0.00024 -0.00022 1.87833 A31 1.91424 -0.00001 0.00004 -0.00003 0.00001 1.91425 A32 1.93739 -0.00001 -0.00009 -0.00003 -0.00012 1.93727 A33 1.93503 0.00001 0.00003 0.00003 0.00006 1.93509 A34 1.88977 0.00001 0.00003 -0.00003 -0.00000 1.88977 A35 1.89059 0.00000 -0.00004 0.00006 0.00002 1.89061 A36 1.89561 0.00000 0.00004 -0.00001 0.00002 1.89563 D1 3.09164 -0.00000 -0.00139 0.00360 0.00221 3.09385 D2 -1.08376 -0.00001 -0.00146 0.00389 0.00243 -1.08132 D3 0.97519 -0.00001 -0.00140 0.00389 0.00249 0.97768 D4 3.12814 -0.00000 -0.00035 0.00100 0.00065 3.12879 D5 -1.06750 -0.00001 -0.00035 0.00094 0.00059 -1.06691 D6 1.04106 -0.00001 -0.00034 0.00092 0.00058 1.04164 D7 1.05623 0.00000 -0.00021 0.00076 0.00056 1.05679 D8 -3.13941 0.00000 -0.00021 0.00070 0.00049 -3.13892 D9 -1.03085 0.00000 -0.00020 0.00068 0.00048 -1.03037 D10 -1.05808 0.00000 -0.00018 0.00064 0.00047 -1.05761 D11 1.02947 0.00000 -0.00018 0.00058 0.00040 1.02987 D12 3.13803 0.00000 -0.00017 0.00056 0.00039 3.13842 D13 1.75562 0.00002 0.00061 -0.00444 -0.00383 1.75180 D14 -1.39239 -0.00000 0.00039 -0.00424 -0.00385 -1.39624 D15 2.50551 -0.00004 -0.00104 -0.01170 -0.01274 2.49277 D16 -0.62902 -0.00001 -0.00080 -0.01192 -0.01272 -0.64175 D17 -0.38461 0.00000 0.00025 0.00312 0.00336 -0.38125 D18 2.75063 -0.00002 0.00003 0.00332 0.00335 2.75398 D19 2.05085 0.00000 0.00123 0.01198 0.01321 2.06406 D20 -1.07176 0.00001 0.00048 0.01271 0.01319 -1.05857 D21 2.65645 0.00000 -0.00070 0.00160 0.00090 2.65734 D22 0.12652 0.00000 -0.00061 0.00035 -0.00026 0.12626 D23 -0.50311 -0.00000 0.00000 0.00091 0.00091 -0.50220 D24 -3.03303 -0.00000 0.00010 -0.00034 -0.00025 -3.03328 D25 0.68031 0.00000 -0.00025 -0.00109 -0.00134 0.67897 D26 2.75508 0.00000 -0.00021 -0.00106 -0.00127 2.75381 D27 -1.42442 0.00000 -0.00019 -0.00107 -0.00126 -1.42568 D28 -3.05964 -0.00001 -0.00039 0.00018 -0.00021 -3.05985 D29 -0.98487 -0.00001 -0.00035 0.00021 -0.00014 -0.98500 D30 1.11881 -0.00000 -0.00033 0.00020 -0.00013 1.11868 D31 -0.85539 -0.00001 -0.00141 0.00162 0.00021 -0.85518 D32 1.24275 -0.00001 -0.00139 0.00153 0.00014 1.24289 D33 -2.93655 -0.00001 -0.00137 0.00150 0.00013 -2.93642 D34 2.88782 -0.00001 -0.00135 0.00033 -0.00102 2.88679 D35 -1.29723 -0.00001 -0.00134 0.00025 -0.00109 -1.29832 D36 0.80665 -0.00001 -0.00132 0.00022 -0.00110 0.80555 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005195 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-2.697671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715698 0.709674 -0.180427 2 8 0 1.273082 -0.511973 0.366212 3 6 0 2.366558 -1.003280 -0.309478 4 6 0 3.598589 -0.841213 0.079076 5 6 0 4.871076 -0.806813 0.426675 6 7 0 5.847457 0.050960 -0.044074 7 6 0 6.959851 0.348806 0.847780 8 1 0 7.245520 -0.551970 1.391450 9 1 0 7.817816 0.684852 0.263536 10 1 0 6.711406 1.130767 1.579157 11 6 0 5.431273 1.138284 -0.910755 12 1 0 4.787945 0.751649 -1.701253 13 1 0 4.875237 1.914264 -0.364638 14 1 0 6.311547 1.594326 -1.364469 15 1 0 5.248339 -1.525972 1.152078 16 8 0 2.022467 -1.701473 -1.451570 17 1 0 1.104027 -1.990050 -1.352963 18 6 0 -0.508565 1.074839 0.628917 19 1 0 -0.940774 2.001204 0.244401 20 1 0 -1.266545 0.291728 0.566609 21 1 0 -0.249914 1.226564 1.678367 22 1 0 1.480793 1.489124 -0.120289 23 1 0 0.461257 0.553396 -1.232452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449797 0.000000 3 C 2.382478 1.376092 0.000000 4 C 3.283847 2.366185 1.301976 0.000000 5 C 4.464916 3.610561 2.617849 1.319558 0.000000 6 N 5.175659 4.627109 3.646713 2.422508 1.382280 7 C 6.338524 5.771672 4.926025 3.647620 2.423998 8 H 6.833822 6.059929 5.186628 3.886656 2.575601 9 H 7.116024 6.654058 5.735360 4.490521 3.306805 10 H 6.262745 5.809062 5.196038 3.978515 2.910197 11 C 4.791005 4.652370 3.786860 2.873483 2.426096 12 H 4.347168 4.269124 3.298474 2.668586 2.638901 13 H 4.334367 4.404122 3.848191 3.069098 2.833806 14 H 5.787754 5.728690 4.839784 3.921201 3.323947 15 H 5.226711 4.177134 3.273227 2.083723 1.088909 16 O 3.022760 2.298003 1.382116 2.359467 3.527434 17 H 2.968863 2.273511 1.912214 3.097322 4.331030 18 C 1.512351 2.400260 3.669536 4.565336 5.702811 19 H 2.142995 3.351426 4.502460 5.358403 6.457228 20 H 2.159173 2.671291 3.955251 5.019041 6.236727 21 H 2.157475 2.657777 3.971103 4.652355 5.650301 22 H 1.093860 2.069835 2.651876 3.155198 4.130922 23 H 1.093581 2.085617 2.627792 3.675308 4.904017 6 7 8 9 10 6 N 0.000000 7 C 1.456550 0.000000 8 H 2.092567 1.090221 0.000000 9 H 2.092549 1.091042 1.769023 0.000000 10 H 2.132434 1.099137 1.775420 1.775906 0.000000 11 C 1.451419 2.460137 3.383578 2.698176 2.799726 12 H 2.088007 3.372985 4.159797 3.611783 3.821587 13 H 2.125999 2.875105 3.845048 3.250358 2.786346 14 H 2.083459 2.620241 3.615796 2.397163 3.006611 15 H 2.067954 2.556690 2.234885 3.504206 3.062878 16 O 4.436508 5.819657 6.056765 6.497861 6.260434 17 H 5.327198 6.678637 6.878795 7.405615 7.055461 18 C 6.473041 7.506815 7.959510 8.343514 7.282449 19 H 7.068716 8.094094 8.651580 8.856978 7.816335 20 H 7.144223 8.231398 8.593454 9.097913 8.085601 21 H 6.444128 7.310339 7.708894 8.208744 6.962686 22 H 4.598029 5.679574 6.299484 6.399378 5.511429 23 H 5.538577 6.826489 7.357508 7.508277 6.877708 11 12 13 14 15 11 C 0.000000 12 H 1.090066 0.000000 13 H 1.099802 1.773650 0.000000 14 H 1.090282 1.773384 1.779048 0.000000 15 H 3.374463 3.679812 3.778207 4.147249 0.000000 16 O 4.469524 3.705133 4.732152 5.409813 4.149220 17 H 5.357898 4.605374 5.517470 6.321879 4.864763 18 C 6.136472 5.795444 5.538692 7.124422 6.338758 19 H 6.533146 6.177797 5.848459 7.439770 7.181223 20 H 6.910862 6.481634 6.420384 7.928008 6.789000 21 H 6.243976 6.085015 5.560034 7.242022 6.171241 22 H 4.044035 3.739060 3.429679 4.989513 4.990403 23 H 5.014642 4.356525 4.699817 5.943640 5.738110 16 17 18 19 20 16 O 0.000000 17 H 0.967746 0.000000 18 C 4.294468 3.990219 0.000000 19 H 5.036560 4.760556 1.092159 0.000000 20 H 4.343213 3.809315 1.091640 1.769817 0.000000 21 H 4.851147 4.622632 1.091451 1.770202 1.772981 22 H 3.499375 3.710268 2.165753 2.501841 3.074646 23 H 2.751331 2.626174 2.162673 2.498586 2.508065 21 22 23 21 H 0.000000 22 H 2.509870 0.000000 23 H 3.071122 1.775373 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497990 -0.751935 -0.348666 2 8 0 1.943579 0.190122 0.603736 3 6 0 0.879881 0.927946 0.137055 4 6 0 -0.366172 0.665034 0.407926 5 6 0 -1.649309 0.536863 0.687859 6 7 0 -2.624205 -0.055445 -0.092812 7 6 0 -3.768650 -0.636060 0.596151 8 1 0 -4.056608 0.002499 1.431557 9 1 0 -4.613219 -0.705509 -0.091055 10 1 0 -3.555900 -1.641516 0.985890 11 6 0 -2.198714 -0.749273 -1.294551 12 1 0 -1.524783 -0.111836 -1.867034 13 1 0 -1.672666 -1.687958 -1.067156 14 1 0 -3.071605 -0.978259 -1.906386 15 1 0 -2.037430 0.941440 1.621349 16 8 0 1.270805 1.993906 -0.651078 17 1 0 2.190251 2.199808 -0.430270 18 6 0 3.690247 -1.426466 0.292219 19 1 0 4.119256 -2.152321 -0.401969 20 1 0 4.462364 -0.697674 0.545939 21 1 0 3.396442 -1.953577 1.201669 22 1 0 1.718889 -1.476332 -0.603186 23 1 0 2.787742 -0.219528 -1.258890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3480485 0.5662311 0.5173921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5704973707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.69D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.99D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000228 -0.000053 0.000083 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. Inv3: Mode=1 IEnd= 10278603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1354 1113. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1271 617. Error on total polarization charges = 0.01448 SCF Done: E(RB3LYP) = -479.849349578 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090771 -0.000020287 -0.000042101 2 8 0.000081707 -0.000052415 0.000083244 3 6 -0.000106361 -0.000074663 0.000154547 4 6 0.000139739 0.000183856 -0.000361659 5 6 -0.000104122 -0.000119854 0.000261109 6 7 0.000042625 0.000002152 -0.000057341 7 6 0.000020554 0.000007457 0.000025157 8 1 -0.000002767 -0.000007931 -0.000001648 9 1 0.000011706 0.000001934 -0.000004889 10 1 -0.000004902 0.000006866 0.000001196 11 6 -0.000021866 0.000032770 0.000009299 12 1 -0.000000894 -0.000010048 -0.000010748 13 1 -0.000004697 -0.000005038 -0.000003726 14 1 0.000004686 -0.000001362 0.000009319 15 1 0.000004817 0.000000586 -0.000014246 16 8 0.000026184 0.000024018 -0.000036443 17 1 -0.000054812 -0.000032271 0.000002828 18 6 0.000044340 -0.000000777 -0.000025153 19 1 -0.000012968 0.000044349 -0.000019655 20 1 -0.000036685 -0.000043342 -0.000005672 21 1 0.000014320 0.000006568 0.000059766 22 1 0.000039774 0.000057734 0.000018881 23 1 0.000010390 -0.000000302 -0.000042067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361659 RMS 0.000074195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069937 RMS 0.000022225 Search for a local minimum. Step number 36 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 DE= -5.50D-07 DEPred=-2.70D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 2.75D-02 DXMaxT set to 9.25D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 ITU= 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00033 0.00149 0.00350 0.00520 0.00621 Eigenvalues --- 0.00882 0.01074 0.01524 0.02397 0.03014 Eigenvalues --- 0.05502 0.05676 0.05781 0.05837 0.05884 Eigenvalues --- 0.07286 0.07292 0.07452 0.07624 0.07914 Eigenvalues --- 0.09607 0.11271 0.14089 0.14721 0.15836 Eigenvalues --- 0.15954 0.15996 0.16011 0.16023 0.16052 Eigenvalues --- 0.16067 0.16100 0.16344 0.16380 0.21237 Eigenvalues --- 0.21634 0.21835 0.22124 0.24107 0.26607 Eigenvalues --- 0.29849 0.31244 0.33181 0.34212 0.34298 Eigenvalues --- 0.34549 0.34581 0.34613 0.34632 0.34671 Eigenvalues --- 0.35010 0.35028 0.35502 0.36370 0.36829 Eigenvalues --- 0.37768 0.38802 0.40721 0.48290 0.51364 Eigenvalues --- 0.54632 0.63785 0.76939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.72642188D-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: 2.22969 -2.00000 0.76730 0.00300 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00171933 RMS(Int)= 0.00003828 Iteration 2 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73972 0.00007 0.00011 0.00006 0.00017 2.73989 R2 2.85793 -0.00000 0.00001 -0.00004 -0.00003 2.85790 R3 2.06710 0.00007 -0.00002 -0.00001 -0.00004 2.06706 R4 2.06657 0.00004 0.00005 0.00004 0.00009 2.06666 R5 2.60044 -0.00003 -0.00009 -0.00000 -0.00009 2.60034 R6 2.46038 0.00005 -0.00002 -0.00006 -0.00008 2.46030 R7 2.61182 0.00004 -0.00000 0.00011 0.00011 2.61193 R8 2.49360 0.00000 0.00001 0.00000 0.00001 2.49362 R9 2.61213 0.00006 -0.00014 -0.00010 -0.00024 2.61189 R10 2.05774 -0.00001 0.00001 0.00001 0.00002 2.05776 R11 2.75248 0.00003 -0.00012 -0.00006 -0.00018 2.75230 R12 2.74278 0.00002 -0.00005 -0.00002 -0.00007 2.74271 R13 2.06022 0.00000 0.00000 0.00000 0.00001 2.06023 R14 2.06177 0.00001 0.00001 0.00000 0.00002 2.06179 R15 2.07707 0.00001 0.00004 0.00000 0.00004 2.07711 R16 2.05993 0.00001 0.00001 0.00002 0.00003 2.05996 R17 2.07832 -0.00000 0.00002 -0.00000 0.00002 2.07834 R18 2.06033 -0.00000 -0.00001 -0.00000 -0.00002 2.06032 R19 1.82878 0.00006 -0.00003 -0.00003 -0.00006 1.82872 R20 2.06388 0.00005 0.00001 0.00001 0.00002 2.06390 R21 2.06290 0.00006 0.00002 0.00001 0.00002 2.06292 R22 2.06254 0.00006 0.00002 0.00001 0.00003 2.06257 A1 1.88904 -0.00000 -0.00009 -0.00001 -0.00011 1.88894 A2 1.88683 0.00000 0.00001 -0.00008 -0.00007 1.88676 A3 1.90896 -0.00000 -0.00003 0.00008 0.00006 1.90901 A4 1.94414 -0.00002 0.00015 -0.00002 0.00014 1.94428 A5 1.94011 0.00002 -0.00008 -0.00000 -0.00008 1.94003 A6 1.89384 -0.00000 0.00003 0.00003 0.00006 1.89391 A7 2.00557 -0.00004 0.00035 -0.00004 0.00032 2.00589 A8 2.16634 -0.00005 0.00023 0.00015 0.00038 2.16672 A9 1.96956 0.00001 -0.00002 -0.00014 -0.00017 1.96939 A10 2.14727 0.00004 -0.00021 -0.00001 -0.00022 2.14706 A11 3.03554 -0.00000 -0.00074 -0.00015 -0.00089 3.03465 A12 2.22386 -0.00002 -0.00003 0.00000 -0.00002 2.22384 A13 2.08560 0.00002 -0.00001 -0.00005 -0.00006 2.08554 A14 1.97358 0.00001 0.00003 0.00005 0.00008 1.97366 A15 2.04634 0.00000 0.00023 0.00014 0.00037 2.04671 A16 2.05522 -0.00002 -0.00002 0.00001 -0.00001 2.05521 A17 2.01687 0.00001 0.00007 0.00012 0.00019 2.01706 A18 1.91400 -0.00001 0.00002 0.00001 0.00003 1.91403 A19 1.91311 0.00001 0.00011 0.00001 0.00012 1.91323 A20 1.96090 -0.00001 0.00002 0.00002 0.00004 1.96094 A21 1.89175 0.00000 -0.00002 -0.00000 -0.00003 1.89172 A22 1.89147 0.00001 -0.00009 -0.00002 -0.00011 1.89137 A23 1.89120 0.00000 -0.00005 -0.00002 -0.00006 1.89113 A24 1.91404 -0.00001 0.00005 0.00000 0.00005 1.91409 A25 1.95739 0.00001 -0.00001 0.00002 0.00001 1.95739 A26 1.90745 -0.00001 -0.00001 0.00003 0.00002 1.90747 A27 1.88807 0.00000 -0.00006 -0.00004 -0.00009 1.88797 A28 1.89977 0.00001 0.00002 -0.00001 0.00001 1.89978 A29 1.89622 0.00000 0.00001 -0.00000 0.00001 1.89623 A30 1.87833 0.00002 -0.00004 -0.00013 -0.00017 1.87816 A31 1.91425 -0.00001 -0.00000 0.00002 0.00002 1.91427 A32 1.93727 -0.00000 -0.00009 -0.00003 -0.00012 1.93715 A33 1.93509 0.00000 0.00006 -0.00001 0.00006 1.93515 A34 1.88977 0.00001 0.00000 -0.00001 -0.00001 1.88977 A35 1.89061 0.00000 0.00002 0.00001 0.00003 1.89065 A36 1.89563 0.00000 0.00001 0.00002 0.00003 1.89566 D1 3.09385 -0.00000 0.00095 0.00120 0.00215 3.09600 D2 -1.08132 -0.00002 0.00109 0.00113 0.00222 -1.07910 D3 0.97768 -0.00002 0.00112 0.00116 0.00229 0.97997 D4 3.12879 -0.00001 0.00036 0.00024 0.00060 3.12940 D5 -1.06691 -0.00001 0.00030 0.00022 0.00053 -1.06639 D6 1.04164 -0.00001 0.00030 0.00022 0.00052 1.04216 D7 1.05679 0.00000 0.00031 0.00036 0.00067 1.05746 D8 -3.13892 0.00000 0.00026 0.00034 0.00059 -3.13833 D9 -1.03037 0.00000 0.00025 0.00033 0.00058 -1.02978 D10 -1.05761 0.00000 0.00022 0.00034 0.00055 -1.05706 D11 1.02987 0.00000 0.00016 0.00031 0.00048 1.03034 D12 3.13842 0.00000 0.00016 0.00031 0.00047 3.13889 D13 1.75180 0.00002 -0.00075 -0.00236 -0.00311 1.74869 D14 -1.39624 0.00001 -0.00073 -0.00208 -0.00281 -1.39905 D15 2.49277 -0.00002 -0.00924 -0.01148 -0.02072 2.47205 D16 -0.64175 -0.00001 -0.00926 -0.01179 -0.02105 -0.66279 D17 -0.38125 -0.00001 0.00080 0.00179 0.00258 -0.37867 D18 2.75398 -0.00001 0.00081 0.00206 0.00288 2.75686 D19 2.06406 0.00001 0.00930 0.01201 0.02131 2.08537 D20 -1.05857 0.00002 0.00930 0.01210 0.02141 -1.03716 D21 2.65734 0.00000 0.00044 0.00058 0.00102 2.65836 D22 0.12626 0.00000 -0.00005 0.00009 0.00003 0.12629 D23 -0.50220 -0.00000 0.00044 0.00049 0.00093 -0.50127 D24 -3.03328 -0.00000 -0.00006 -0.00000 -0.00006 -3.03334 D25 0.67897 0.00001 -0.00083 -0.00052 -0.00135 0.67762 D26 2.75381 0.00000 -0.00078 -0.00051 -0.00129 2.75253 D27 -1.42568 0.00001 -0.00075 -0.00051 -0.00126 -1.42694 D28 -3.05985 -0.00001 -0.00038 -0.00008 -0.00046 -3.06031 D29 -0.98500 -0.00001 -0.00033 -0.00007 -0.00040 -0.98540 D30 1.11868 -0.00001 -0.00030 -0.00007 -0.00037 1.11831 D31 -0.85518 -0.00001 -0.00100 -0.00016 -0.00116 -0.85634 D32 1.24289 -0.00001 -0.00104 -0.00020 -0.00124 1.24165 D33 -2.93642 -0.00001 -0.00104 -0.00017 -0.00121 -2.93763 D34 2.88679 -0.00001 -0.00154 -0.00065 -0.00219 2.88461 D35 -1.29832 -0.00000 -0.00158 -0.00068 -0.00227 -1.30059 D36 0.80555 -0.00000 -0.00158 -0.00066 -0.00224 0.80331 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005191 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-3.304844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715156 0.709269 -0.180868 2 8 0 1.272201 -0.513100 0.364742 3 6 0 2.366124 -1.003926 -0.310472 4 6 0 3.598157 -0.839901 0.077121 5 6 0 4.870259 -0.805682 0.426171 6 7 0 5.847264 0.051659 -0.043699 7 6 0 6.959521 0.348827 0.848401 8 1 0 7.243826 -0.551846 1.392962 9 1 0 7.818248 0.683403 0.264415 10 1 0 6.711698 1.131641 1.579108 11 6 0 5.432287 1.138791 -0.911134 12 1 0 4.790692 0.751931 -1.702952 13 1 0 4.874731 1.914455 -0.366103 14 1 0 6.313223 1.595316 -1.363055 15 1 0 5.246491 -1.524792 1.152175 16 8 0 2.022464 -1.703943 -1.451647 17 1 0 1.103650 -1.991307 -1.353289 18 6 0 -0.507861 1.075002 0.630071 19 1 0 -0.940209 2.001531 0.246071 20 1 0 -1.266210 0.292160 0.568686 21 1 0 -0.247821 1.226625 1.679207 22 1 0 1.481005 1.488000 -0.121351 23 1 0 0.459243 0.553580 -1.232672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449888 0.000000 3 C 2.382757 1.376042 0.000000 4 C 3.283014 2.366346 1.301936 0.000000 5 C 4.464130 3.610457 2.617754 1.319565 0.000000 6 N 5.175887 4.627848 3.647433 2.422388 1.382155 7 C 6.338881 5.772560 4.926685 3.647837 2.424084 8 H 6.833073 6.059624 5.186332 3.886556 2.575449 9 H 7.117082 6.655254 5.736133 4.490512 3.306687 10 H 6.263740 5.811023 5.197612 3.979583 2.910907 11 C 4.792609 4.654344 3.788587 2.873309 2.425951 12 H 4.350696 4.272638 3.301601 2.669219 2.639253 13 H 4.334611 4.405154 3.848786 3.067991 2.833172 14 H 5.789732 5.730846 4.841857 3.921221 3.323894 15 H 5.225039 4.175949 3.272178 2.083704 1.088922 16 O 3.024487 2.297884 1.382175 2.359345 3.527465 17 H 2.969614 2.272694 1.912127 3.097478 4.331227 18 C 1.512334 2.400227 3.669653 4.564207 5.701116 19 H 2.143001 3.351450 4.502706 5.357149 6.455573 20 H 2.159079 2.670874 3.955579 5.018492 6.235529 21 H 2.157513 2.657993 3.970754 4.650672 5.647576 22 H 1.093841 2.069852 2.651207 3.152911 4.128898 23 H 1.093628 2.085771 2.629159 3.675612 4.904734 6 7 8 9 10 6 N 0.000000 7 C 1.456457 0.000000 8 H 2.092510 1.090224 0.000000 9 H 2.092560 1.091051 1.769017 0.000000 10 H 2.132395 1.099158 1.775370 1.775891 0.000000 11 C 1.451381 2.460173 3.383606 2.698537 2.799688 12 H 2.088024 3.372790 4.159614 3.611277 3.821827 13 H 2.125976 2.876206 3.845720 3.252282 2.787668 14 H 2.083433 2.619537 3.615517 2.396945 3.005013 15 H 2.067908 2.556795 2.234715 3.504023 3.063616 16 O 4.437742 5.820534 6.056546 6.498877 6.262183 17 H 5.328284 6.679438 6.878641 7.406542 7.057050 18 C 6.472157 7.505784 7.957216 8.343329 7.281890 19 H 7.067940 8.093206 8.649482 8.857109 7.815714 20 H 7.143835 8.230681 8.591420 9.097968 8.085339 21 H 6.441973 7.307979 7.705172 8.207204 6.960887 22 H 4.597100 5.679109 6.297954 6.399753 5.511688 23 H 5.540429 6.828353 7.358430 7.510864 6.879931 11 12 13 14 15 11 C 0.000000 12 H 1.090082 0.000000 13 H 1.099810 1.773609 0.000000 14 H 1.090273 1.773394 1.779051 0.000000 15 H 3.374381 3.680078 3.777803 4.147214 0.000000 16 O 4.472157 3.709118 4.733565 5.413277 4.148052 17 H 5.360048 4.608893 5.518203 6.324840 4.863961 18 C 6.137161 5.798451 5.537991 7.125339 6.335936 19 H 6.533923 6.180891 5.847723 7.440872 7.178526 20 H 6.912056 6.485198 6.420033 7.929542 6.786534 21 H 6.243493 6.086949 5.558502 7.241449 6.167294 22 H 4.044544 3.741295 3.429161 4.990358 4.987752 23 H 5.017671 4.361417 4.701006 5.947377 5.738020 16 17 18 19 20 16 O 0.000000 17 H 0.967714 0.000000 18 C 4.296351 3.991608 0.000000 19 H 5.038871 4.762150 1.092171 0.000000 20 H 4.345290 3.811095 1.091652 1.769833 0.000000 21 H 4.852285 4.623591 1.091466 1.770244 1.773020 22 H 3.500195 3.710208 2.165823 2.502197 3.074634 23 H 2.754636 2.627976 2.162633 2.498342 2.508071 21 22 23 21 H 0.000000 22 H 2.509814 0.000000 23 H 3.071151 1.775435 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498145 -0.752129 -0.349421 2 8 0 1.944482 0.190568 0.602921 3 6 0 0.880473 0.928355 0.137038 4 6 0 -0.365628 0.664180 0.406258 5 6 0 -1.648430 0.535818 0.687672 6 7 0 -2.624220 -0.055669 -0.092283 7 6 0 -3.768615 -0.635835 0.596944 8 1 0 -4.054971 0.001846 1.433576 9 1 0 -4.614020 -0.703356 -0.089439 10 1 0 -3.556721 -1.642102 0.985113 11 6 0 -2.200230 -0.748415 -1.295130 12 1 0 -1.527867 -0.110079 -1.868485 13 1 0 -1.672863 -1.686722 -1.069196 14 1 0 -3.073974 -0.977896 -1.905543 15 1 0 -2.035328 0.939656 1.622004 16 8 0 1.271186 1.996026 -0.648983 17 1 0 2.191074 2.200498 -0.428829 18 6 0 3.688975 -1.428465 0.292176 19 1 0 4.117828 -2.154381 -0.402065 20 1 0 4.461659 -0.700644 0.547007 21 1 0 3.393741 -1.955778 1.201063 22 1 0 1.718092 -1.475237 -0.604608 23 1 0 2.789405 -0.219936 -1.259344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3463653 0.5662446 0.5172896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5465198580 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.67D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.01D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 -0.000053 0.000090 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. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1581 585. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1672 595. Error on total polarization charges = 0.01447 SCF Done: E(RB3LYP) = -479.849350339 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067366 -0.000064114 -0.000051802 2 8 0.000061247 -0.000001619 0.000104909 3 6 -0.000129004 -0.000090629 0.000057198 4 6 0.000150316 0.000155422 -0.000279334 5 6 -0.000107829 -0.000124215 0.000264093 6 7 0.000057274 0.000014649 -0.000098167 7 6 0.000042629 0.000022694 0.000076428 8 1 -0.000003466 -0.000009574 -0.000007836 9 1 0.000005998 0.000000286 -0.000008383 10 1 -0.000006017 -0.000000112 -0.000006565 11 6 -0.000034053 0.000053629 -0.000000444 12 1 -0.000001778 -0.000013376 -0.000009193 13 1 0.000004599 -0.000006748 -0.000002592 14 1 0.000004391 -0.000003955 0.000004726 15 1 0.000004323 0.000000884 -0.000019871 16 8 0.000030475 0.000044975 -0.000027963 17 1 -0.000078302 -0.000042562 -0.000000560 18 6 0.000035105 0.000000618 -0.000022138 19 1 -0.000009065 0.000038128 -0.000016129 20 1 -0.000036848 -0.000033273 -0.000001303 21 1 0.000013235 0.000003212 0.000049460 22 1 0.000034752 0.000064666 0.000019127 23 1 0.000029383 -0.000008987 -0.000023661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279334 RMS 0.000069141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109934 RMS 0.000030223 Search for a local minimum. Step number 37 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 DE= -7.60D-07 DEPred=-3.30D-07 R= 2.30D+00 Trust test= 2.30D+00 RLast= 4.32D-02 DXMaxT set to 9.25D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 ITU= 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00019 0.00137 0.00326 0.00419 0.00612 Eigenvalues --- 0.00911 0.01078 0.01554 0.02388 0.02981 Eigenvalues --- 0.05447 0.05676 0.05786 0.05841 0.05898 Eigenvalues --- 0.07288 0.07293 0.07474 0.07625 0.07924 Eigenvalues --- 0.10031 0.11281 0.14217 0.14792 0.15790 Eigenvalues --- 0.15967 0.15998 0.16014 0.16023 0.16037 Eigenvalues --- 0.16063 0.16180 0.16338 0.16397 0.21381 Eigenvalues --- 0.21549 0.21891 0.22116 0.23978 0.26738 Eigenvalues --- 0.30621 0.31408 0.32014 0.34206 0.34312 Eigenvalues --- 0.34549 0.34584 0.34612 0.34631 0.34670 Eigenvalues --- 0.35003 0.35016 0.35401 0.35519 0.36836 Eigenvalues --- 0.37765 0.38394 0.41554 0.48760 0.51457 Eigenvalues --- 0.54748 0.64519 0.80368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.15609193D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05698 -2.00000 0.94302 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00321581 RMS(Int)= 0.00005932 Iteration 2 RMS(Cart)= 0.00006082 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73989 0.00002 0.00006 0.00012 0.00018 2.74007 R2 2.85790 0.00001 -0.00004 0.00003 -0.00001 2.85788 R3 2.06706 0.00007 0.00003 0.00000 0.00003 2.06709 R4 2.06666 0.00002 -0.00002 0.00007 0.00005 2.06671 R5 2.60034 -0.00002 -0.00009 -0.00007 -0.00016 2.60019 R6 2.46030 0.00010 0.00001 -0.00004 -0.00003 2.46027 R7 2.61193 0.00003 0.00009 0.00006 0.00015 2.61209 R8 2.49362 0.00002 -0.00002 0.00001 -0.00000 2.49361 R9 2.61189 0.00010 0.00000 -0.00010 -0.00009 2.61180 R10 2.05776 -0.00001 -0.00001 0.00001 0.00000 2.05777 R11 2.75230 0.00007 -0.00001 -0.00010 -0.00011 2.75219 R12 2.74271 0.00004 0.00002 -0.00003 -0.00001 2.74270 R13 2.06023 0.00000 0.00000 0.00000 0.00001 2.06023 R14 2.06179 0.00001 0.00001 0.00002 0.00002 2.06181 R15 2.07711 -0.00000 -0.00000 0.00003 0.00003 2.07714 R16 2.05996 0.00001 0.00003 0.00003 0.00006 2.06002 R17 2.07834 -0.00001 -0.00002 0.00002 0.00000 2.07834 R18 2.06032 -0.00000 -0.00001 -0.00002 -0.00003 2.06028 R19 1.82872 0.00009 -0.00003 0.00003 -0.00000 1.82871 R20 2.06390 0.00004 0.00002 0.00003 0.00004 2.06395 R21 2.06292 0.00005 0.00002 0.00004 0.00006 2.06298 R22 2.06257 0.00005 0.00001 0.00003 0.00005 2.06262 A1 1.88894 0.00001 -0.00001 -0.00009 -0.00010 1.88883 A2 1.88676 0.00001 -0.00009 0.00004 -0.00005 1.88671 A3 1.90901 -0.00002 0.00007 -0.00003 0.00004 1.90905 A4 1.94428 -0.00003 -0.00006 0.00016 0.00010 1.94438 A5 1.94003 0.00003 0.00007 -0.00010 -0.00003 1.94000 A6 1.89391 -0.00000 0.00003 0.00002 0.00004 1.89395 A7 2.00589 -0.00011 0.00006 0.00027 0.00033 2.00622 A8 2.16672 -0.00009 -0.00004 0.00018 0.00014 2.16686 A9 1.96939 0.00000 0.00006 0.00002 0.00008 1.96947 A10 2.14706 0.00008 -0.00002 -0.00020 -0.00022 2.14684 A11 3.03465 0.00004 -0.00028 -0.00054 -0.00082 3.03382 A12 2.22384 -0.00003 -0.00008 -0.00006 -0.00014 2.22370 A13 2.08554 0.00002 0.00002 -0.00000 0.00001 2.08556 A14 1.97366 0.00001 0.00006 0.00006 0.00012 1.97378 A15 2.04671 -0.00001 0.00001 0.00028 0.00030 2.04701 A16 2.05521 -0.00001 -0.00014 -0.00003 -0.00017 2.05504 A17 2.01706 0.00002 0.00008 0.00016 0.00023 2.01729 A18 1.91403 -0.00001 -0.00002 0.00000 -0.00002 1.91401 A19 1.91323 -0.00000 0.00002 0.00010 0.00012 1.91335 A20 1.96094 -0.00001 0.00002 0.00004 0.00006 1.96100 A21 1.89172 0.00000 -0.00000 -0.00003 -0.00003 1.89169 A22 1.89137 0.00001 -0.00001 -0.00008 -0.00009 1.89127 A23 1.89113 0.00001 0.00000 -0.00004 -0.00004 1.89109 A24 1.91409 -0.00001 0.00001 0.00004 0.00004 1.91413 A25 1.95739 0.00000 0.00001 -0.00002 -0.00001 1.95738 A26 1.90747 -0.00001 -0.00002 0.00001 -0.00001 1.90746 A27 1.88797 0.00001 -0.00002 -0.00008 -0.00010 1.88787 A28 1.89978 0.00001 -0.00001 0.00003 0.00002 1.89980 A29 1.89623 0.00000 0.00003 0.00002 0.00006 1.89628 A30 1.87816 0.00003 0.00002 -0.00005 -0.00002 1.87814 A31 1.91427 -0.00001 0.00001 -0.00001 -0.00000 1.91427 A32 1.93715 0.00001 -0.00002 -0.00005 -0.00007 1.93707 A33 1.93515 -0.00000 0.00000 0.00004 0.00004 1.93519 A34 1.88977 0.00000 -0.00001 -0.00001 -0.00002 1.88975 A35 1.89065 0.00000 0.00001 0.00002 0.00004 1.89068 A36 1.89566 -0.00000 0.00001 0.00001 0.00002 1.89567 D1 3.09600 -0.00000 0.00019 0.00186 0.00205 3.09805 D2 -1.07910 -0.00003 0.00005 0.00203 0.00208 -1.07702 D3 0.97997 -0.00004 0.00007 0.00206 0.00213 0.98209 D4 3.12940 -0.00000 0.00002 0.00060 0.00062 3.13002 D5 -1.06639 -0.00000 0.00001 0.00055 0.00056 -1.06583 D6 1.04216 -0.00000 0.00000 0.00056 0.00056 1.04272 D7 1.05746 -0.00000 0.00018 0.00051 0.00069 1.05815 D8 -3.13833 -0.00000 0.00017 0.00046 0.00063 -3.13770 D9 -1.02978 -0.00000 0.00016 0.00046 0.00063 -1.02916 D10 -1.05706 -0.00000 0.00014 0.00045 0.00059 -1.05647 D11 1.03034 -0.00000 0.00013 0.00040 0.00053 1.03087 D12 3.13889 0.00000 0.00012 0.00040 0.00052 3.13941 D13 1.74869 0.00002 0.00033 -0.00062 -0.00029 1.74840 D14 -1.39905 0.00003 0.00065 -0.00021 0.00044 -1.39861 D15 2.47205 -0.00000 -0.00989 -0.02457 -0.03446 2.43758 D16 -0.66279 -0.00001 -0.01025 -0.02501 -0.03526 -0.69806 D17 -0.37867 -0.00001 -0.00044 0.00082 0.00038 -0.37829 D18 2.75686 -0.00001 -0.00012 0.00122 0.00110 2.75796 D19 2.08537 0.00002 0.01007 0.02470 0.03477 2.12014 D20 -1.03716 0.00002 0.01019 0.02514 0.03533 -1.00183 D21 2.65836 -0.00000 0.00023 0.00108 0.00130 2.65966 D22 0.12629 0.00000 0.00028 0.00034 0.00062 0.12692 D23 -0.50127 -0.00000 0.00012 0.00066 0.00078 -0.50049 D24 -3.03334 -0.00000 0.00017 -0.00007 0.00010 -3.03324 D25 0.67762 0.00001 -0.00016 -0.00118 -0.00134 0.67628 D26 2.75253 0.00000 -0.00017 -0.00115 -0.00131 2.75121 D27 -1.42694 0.00001 -0.00014 -0.00110 -0.00125 -1.42819 D28 -3.06031 -0.00000 -0.00029 -0.00053 -0.00081 -3.06112 D29 -0.98540 -0.00001 -0.00029 -0.00049 -0.00079 -0.98619 D30 1.11831 -0.00001 -0.00027 -0.00045 -0.00072 1.11759 D31 -0.85634 -0.00001 -0.00142 -0.00114 -0.00256 -0.85890 D32 1.24165 -0.00001 -0.00144 -0.00123 -0.00267 1.23899 D33 -2.93763 -0.00001 -0.00141 -0.00120 -0.00261 -2.94024 D34 2.88461 0.00000 -0.00135 -0.00191 -0.00326 2.88135 D35 -1.30059 0.00001 -0.00137 -0.00199 -0.00336 -1.30395 D36 0.80331 0.00001 -0.00133 -0.00197 -0.00330 0.80000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011320 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-4.596368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712939 0.708303 -0.182229 2 8 0 1.272183 -0.512914 0.363961 3 6 0 2.365729 -1.003497 -0.311872 4 6 0 3.598113 -0.837616 0.073761 5 6 0 4.869602 -0.804172 0.425109 6 7 0 5.847906 0.052344 -0.043414 7 6 0 6.959787 0.348131 0.849518 8 1 0 7.241966 -0.552693 1.394941 9 1 0 7.819732 0.680844 0.266238 10 1 0 6.712669 1.131809 1.579563 11 6 0 5.434755 1.139757 -0.911356 12 1 0 4.795968 0.752968 -1.705522 13 1 0 4.874735 1.914494 -0.367534 14 1 0 6.316723 1.597371 -1.360107 15 1 0 5.244130 -1.523599 1.151683 16 8 0 2.021534 -1.704872 -1.452150 17 1 0 1.102935 -1.992573 -1.352792 18 6 0 -0.507697 1.074931 0.631876 19 1 0 -0.942049 2.000252 0.247162 20 1 0 -1.265619 0.291316 0.574676 21 1 0 -0.244381 1.229116 1.679846 22 1 0 1.478714 1.487411 -0.126512 23 1 0 0.453765 0.550581 -1.232958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449983 0.000000 3 C 2.383019 1.375959 0.000000 4 C 3.283234 2.366347 1.301921 0.000000 5 C 4.464783 3.609708 2.617680 1.319564 0.000000 6 N 5.178556 4.628468 3.648620 2.422257 1.382105 7 C 6.341714 5.772868 4.927585 3.648102 2.424211 8 H 6.834162 6.058284 5.185954 3.886433 2.575253 9 H 7.120982 6.656200 5.737366 4.490527 3.306627 10 H 6.267379 5.812202 5.199322 3.980770 2.911646 11 C 4.797221 4.656690 3.791021 2.872927 2.425777 12 H 4.358159 4.278116 3.306583 2.670330 2.640018 13 H 4.337025 4.405199 3.848750 3.065716 2.831865 14 H 5.794846 5.733507 4.844963 3.921222 3.323938 15 H 5.224213 4.173530 3.270733 2.083713 1.088924 16 O 3.024654 2.297945 1.382256 2.359267 3.528009 17 H 2.969351 2.272724 1.912180 3.097562 4.331397 18 C 1.512327 2.400209 3.669754 4.563661 5.699923 19 H 2.143011 3.351488 4.502935 5.356924 6.455366 20 H 2.159045 2.670511 3.955907 5.018097 6.234052 21 H 2.157552 2.658230 3.970412 4.649263 5.644594 22 H 1.093858 2.069908 2.650618 3.152413 4.129620 23 H 1.093653 2.085900 2.630430 3.677163 4.907561 6 7 8 9 10 6 N 0.000000 7 C 1.456399 0.000000 8 H 2.092448 1.090227 0.000000 9 H 2.092605 1.091063 1.769010 0.000000 10 H 2.132396 1.099174 1.775327 1.775888 0.000000 11 C 1.451373 2.460299 3.383696 2.699156 2.799608 12 H 2.088073 3.372571 4.159390 3.610566 3.822177 13 H 2.125963 2.877873 3.846702 3.255237 2.789585 14 H 2.083405 2.618506 3.615126 2.396675 3.002528 15 H 2.067945 2.556982 2.234543 3.503899 3.064454 16 O 4.439985 5.822271 6.056926 6.501046 6.264566 17 H 5.330188 6.680702 6.878298 7.408358 7.059007 18 C 6.472665 7.505926 7.955420 8.344763 7.282515 19 H 7.069815 8.095144 8.649453 8.860588 7.818197 20 H 7.144326 8.230193 8.588608 9.098927 8.085129 21 H 6.439750 7.305177 7.700740 8.205413 6.958453 22 H 4.599583 5.682671 6.300152 6.404164 5.516469 23 H 5.546171 6.834180 7.362251 7.518113 6.886361 11 12 13 14 15 11 C 0.000000 12 H 1.090116 0.000000 13 H 1.099811 1.773572 0.000000 14 H 1.090255 1.773422 1.779072 0.000000 15 H 3.374304 3.680655 3.776898 4.147288 0.000000 16 O 4.475986 3.715193 4.734655 5.418665 4.147039 17 H 5.363862 4.615290 5.519273 6.330192 4.862286 18 C 6.139911 5.804821 5.538435 7.128369 6.332935 19 H 6.538062 6.188177 5.849802 7.445496 7.176664 20 H 6.915429 6.492709 6.420780 7.933542 6.782602 21 H 6.242988 6.090366 5.555795 7.240512 6.162804 22 H 4.048099 3.746579 3.431246 4.994015 4.987817 23 H 5.026014 4.372528 4.706824 5.957031 5.739018 16 17 18 19 20 16 O 0.000000 17 H 0.967712 0.000000 18 C 4.297380 3.992822 0.000000 19 H 5.039685 4.762821 1.092193 0.000000 20 H 4.347202 3.813310 1.091683 1.769866 0.000000 21 H 4.853046 4.625087 1.091490 1.770305 1.773075 22 H 3.498948 3.708809 2.165899 2.502545 3.074683 23 H 2.755542 2.627435 2.162627 2.498119 2.508195 21 22 23 21 H 0.000000 22 H 2.509722 0.000000 23 H 3.071196 1.775498 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500152 -0.750836 -0.351023 2 8 0 1.944543 0.189516 0.602647 3 6 0 0.881054 0.928146 0.137158 4 6 0 -0.365406 0.662930 0.403612 5 6 0 -1.647660 0.534325 0.687397 6 7 0 -2.624973 -0.055632 -0.091721 7 6 0 -3.769069 -0.635486 0.598141 8 1 0 -4.053114 0.000923 1.436531 9 1 0 -4.615753 -0.700428 -0.086933 10 1 0 -3.558068 -1.642838 0.984021 11 6 0 -2.203050 -0.746920 -1.296123 12 1 0 -1.533324 -0.107092 -1.870963 13 1 0 -1.673360 -1.684394 -1.072172 14 1 0 -3.078045 -0.977582 -1.904263 15 1 0 -2.032701 0.937060 1.622973 16 8 0 1.272471 1.997661 -0.646144 17 1 0 2.192183 2.201581 -0.424750 18 6 0 3.688388 -1.430234 0.292132 19 1 0 4.119066 -2.154005 -0.403251 20 1 0 4.460712 -0.703769 0.552008 21 1 0 3.389829 -1.960511 1.198233 22 1 0 1.720101 -1.472355 -0.610749 23 1 0 2.794716 -0.216132 -1.258437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3458495 0.5659926 0.5170409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.4988694694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.65D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.03D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000535 -0.000045 0.000094 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. Inv3: Mode=1 IEnd= 10256403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1419 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1587 221. Error on total polarization charges = 0.01446 SCF Done: E(RB3LYP) = -479.849351493 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042252 -0.000096767 -0.000056666 2 8 0.000031694 0.000040766 0.000117226 3 6 -0.000124674 -0.000082707 -0.000041921 4 6 0.000146728 0.000090596 -0.000175071 5 6 -0.000090724 -0.000099447 0.000209717 6 7 0.000054328 0.000017716 -0.000114724 7 6 0.000050104 0.000035260 0.000114019 8 1 -0.000002071 -0.000009687 -0.000012499 9 1 -0.000002385 -0.000000837 -0.000010481 10 1 -0.000006658 -0.000006669 -0.000011660 11 6 -0.000040675 0.000056766 -0.000004095 12 1 -0.000001774 -0.000012625 -0.000003743 13 1 0.000015636 -0.000003579 -0.000001724 14 1 0.000003921 -0.000006016 -0.000004436 15 1 0.000000377 0.000000595 -0.000018126 16 8 0.000020857 0.000061449 -0.000000155 17 1 -0.000077218 -0.000039891 -0.000001977 18 6 0.000022276 0.000000452 -0.000017979 19 1 -0.000002930 0.000026944 -0.000008956 20 1 -0.000025598 -0.000016615 0.000000873 21 1 0.000008666 0.000000092 0.000032542 22 1 0.000020956 0.000055611 0.000018806 23 1 0.000041416 -0.000011408 -0.000008973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209717 RMS 0.000058754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161661 RMS 0.000035424 Search for a local minimum. Step number 38 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.15D-06 DEPred=-4.60D-07 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 1.5553D+00 2.1150D-01 Trust test= 2.51D+00 RLast= 7.05D-02 DXMaxT set to 9.25D-01 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00013 0.00124 0.00292 0.00386 0.00612 Eigenvalues --- 0.00944 0.01089 0.01584 0.02383 0.02971 Eigenvalues --- 0.05440 0.05676 0.05802 0.05843 0.05897 Eigenvalues --- 0.07289 0.07298 0.07455 0.07628 0.07848 Eigenvalues --- 0.10350 0.11316 0.14292 0.14771 0.15739 Eigenvalues --- 0.15974 0.15983 0.16000 0.16016 0.16026 Eigenvalues --- 0.16066 0.16238 0.16305 0.16339 0.21444 Eigenvalues --- 0.21548 0.22037 0.22108 0.23889 0.26881 Eigenvalues --- 0.29411 0.30847 0.33034 0.34204 0.34337 Eigenvalues --- 0.34556 0.34589 0.34613 0.34632 0.34671 Eigenvalues --- 0.34884 0.35015 0.35110 0.35517 0.36870 Eigenvalues --- 0.37765 0.38717 0.41518 0.49160 0.51492 Eigenvalues --- 0.54897 0.63898 0.76195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.48699907D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98617 -2.00000 1.01383 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00503665 RMS(Int)= 0.00001784 Iteration 2 RMS(Cart)= 0.00010347 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74007 -0.00003 0.00000 0.00016 0.00016 2.74023 R2 2.85788 0.00000 0.00002 -0.00005 -0.00002 2.85786 R3 2.06709 0.00006 0.00007 0.00005 0.00012 2.06721 R4 2.06671 0.00000 -0.00004 0.00002 -0.00002 2.06668 R5 2.60019 -0.00001 -0.00006 -0.00012 -0.00018 2.60001 R6 2.46027 0.00012 0.00005 -0.00002 0.00003 2.46031 R7 2.61209 0.00000 0.00004 0.00006 0.00010 2.61219 R8 2.49361 0.00002 -0.00002 -0.00009 -0.00010 2.49351 R9 2.61180 0.00011 0.00015 -0.00000 0.00014 2.61194 R10 2.05777 -0.00001 -0.00002 -0.00001 -0.00003 2.05774 R11 2.75219 0.00008 0.00007 -0.00004 0.00003 2.75222 R12 2.74270 0.00004 0.00006 -0.00000 0.00006 2.74275 R13 2.06023 0.00000 -0.00000 0.00001 0.00000 2.06024 R14 2.06181 0.00000 0.00001 0.00001 0.00002 2.06183 R15 2.07714 -0.00001 -0.00001 0.00002 0.00001 2.07714 R16 2.06002 0.00001 0.00003 0.00005 0.00008 2.06010 R17 2.07834 -0.00001 -0.00001 -0.00001 -0.00002 2.07832 R18 2.06028 0.00000 -0.00002 -0.00002 -0.00003 2.06025 R19 1.82871 0.00008 0.00006 -0.00004 0.00002 1.82873 R20 2.06395 0.00003 0.00002 0.00004 0.00006 2.06401 R21 2.06298 0.00003 0.00003 0.00004 0.00008 2.06306 R22 2.06262 0.00003 0.00002 0.00005 0.00006 2.06268 A1 1.88883 0.00002 0.00001 -0.00005 -0.00004 1.88879 A2 1.88671 0.00000 0.00002 -0.00015 -0.00014 1.88658 A3 1.90905 -0.00003 -0.00002 0.00017 0.00015 1.90920 A4 1.94438 -0.00003 -0.00005 -0.00004 -0.00008 1.94430 A5 1.94000 0.00003 0.00006 0.00006 0.00012 1.94012 A6 1.89395 -0.00000 -0.00002 0.00001 -0.00001 1.89394 A7 2.00622 -0.00016 0.00000 0.00014 0.00014 2.00637 A8 2.16686 -0.00009 -0.00025 -0.00001 -0.00026 2.16660 A9 1.96947 -0.00001 0.00025 0.00010 0.00035 1.96983 A10 2.14684 0.00011 0.00001 -0.00009 -0.00009 2.14675 A11 3.03382 0.00008 0.00009 0.00022 0.00032 3.03414 A12 2.22370 -0.00002 -0.00012 -0.00012 -0.00023 2.22347 A13 2.08556 0.00001 0.00008 -0.00002 0.00006 2.08562 A14 1.97378 0.00001 0.00004 0.00012 0.00016 1.97394 A15 2.04701 -0.00003 -0.00008 0.00004 -0.00005 2.04696 A16 2.05504 0.00000 -0.00016 -0.00024 -0.00040 2.05464 A17 2.01729 0.00002 0.00004 0.00009 0.00013 2.01742 A18 1.91401 -0.00001 -0.00005 -0.00003 -0.00008 1.91393 A19 1.91335 -0.00001 -0.00000 0.00005 0.00005 1.91339 A20 1.96100 -0.00001 0.00002 0.00003 0.00005 1.96105 A21 1.89169 0.00001 -0.00000 -0.00002 -0.00002 1.89167 A22 1.89127 0.00002 0.00002 -0.00003 -0.00001 1.89126 A23 1.89109 0.00001 0.00002 -0.00001 0.00001 1.89111 A24 1.91413 -0.00001 -0.00001 0.00001 -0.00000 1.91413 A25 1.95738 0.00000 -0.00002 0.00004 0.00003 1.95741 A26 1.90746 -0.00001 -0.00003 -0.00003 -0.00006 1.90740 A27 1.88787 0.00001 -0.00000 -0.00005 -0.00005 1.88782 A28 1.89980 0.00000 0.00002 -0.00002 -0.00000 1.89980 A29 1.89628 0.00000 0.00005 0.00004 0.00009 1.89637 A30 1.87814 0.00003 0.00015 0.00006 0.00021 1.87835 A31 1.91427 -0.00001 -0.00002 -0.00001 -0.00003 1.91424 A32 1.93707 0.00001 0.00005 -0.00008 -0.00002 1.93705 A33 1.93519 -0.00000 -0.00002 0.00006 0.00003 1.93522 A34 1.88975 0.00000 -0.00001 -0.00000 -0.00001 1.88974 A35 1.89068 0.00000 0.00000 0.00002 0.00002 1.89070 A36 1.89567 -0.00000 -0.00001 0.00002 0.00001 1.89568 D1 3.09805 -0.00001 -0.00016 0.00108 0.00092 3.09897 D2 -1.07702 -0.00003 -0.00020 0.00091 0.00072 -1.07630 D3 0.98209 -0.00005 -0.00022 0.00093 0.00071 0.98280 D4 3.13002 -0.00000 0.00000 0.00016 0.00017 3.13019 D5 -1.06583 -0.00000 0.00002 0.00011 0.00012 -1.06571 D6 1.04272 -0.00000 0.00002 0.00012 0.00014 1.04286 D7 1.05815 -0.00001 0.00001 0.00040 0.00041 1.05856 D8 -3.13770 -0.00000 0.00002 0.00035 0.00036 -3.13734 D9 -1.02916 -0.00000 0.00003 0.00036 0.00038 -1.02877 D10 -1.05647 -0.00000 0.00002 0.00037 0.00040 -1.05607 D11 1.03087 -0.00000 0.00003 0.00032 0.00035 1.03122 D12 3.13941 -0.00000 0.00004 0.00033 0.00037 3.13978 D13 1.74840 0.00002 0.00286 0.00155 0.00442 1.75282 D14 -1.39861 0.00003 0.00329 0.00226 0.00555 -1.39306 D15 2.43758 0.00001 -0.01297 -0.03312 -0.04609 2.39149 D16 -0.69806 -0.00000 -0.01344 -0.03390 -0.04734 -0.74539 D17 -0.37829 -0.00002 -0.00225 -0.00117 -0.00341 -0.38170 D18 2.75796 -0.00000 -0.00183 -0.00047 -0.00230 2.75566 D19 2.12014 0.00003 0.01269 0.03312 0.04580 2.16594 D20 -1.00183 0.00002 0.01314 0.03374 0.04687 -0.95496 D21 2.65966 -0.00001 0.00026 0.00069 0.00094 2.66061 D22 0.12692 -0.00000 0.00058 0.00085 0.00143 0.12835 D23 -0.50049 -0.00000 -0.00017 0.00010 -0.00007 -0.50056 D24 -3.03324 0.00000 0.00015 0.00026 0.00042 -3.03282 D25 0.67628 0.00001 0.00005 -0.00015 -0.00010 0.67618 D26 2.75121 0.00001 0.00001 -0.00016 -0.00014 2.75107 D27 -1.42819 0.00001 0.00005 -0.00011 -0.00006 -1.42825 D28 -3.06112 0.00000 -0.00033 -0.00042 -0.00076 -3.06188 D29 -0.98619 -0.00000 -0.00037 -0.00043 -0.00080 -0.98699 D30 1.11759 -0.00000 -0.00033 -0.00038 -0.00072 1.11687 D31 -0.85890 -0.00001 -0.00135 -0.00226 -0.00361 -0.86251 D32 1.23899 -0.00000 -0.00138 -0.00228 -0.00366 1.23533 D33 -2.94024 -0.00000 -0.00134 -0.00222 -0.00357 -2.94381 D34 2.88135 0.00001 -0.00099 -0.00208 -0.00307 2.87827 D35 -1.30395 0.00002 -0.00102 -0.00211 -0.00312 -1.30707 D36 0.80000 0.00002 -0.00099 -0.00205 -0.00303 0.79697 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.018579 0.001800 NO RMS Displacement 0.005013 0.001200 NO Predicted change in Energy=-5.778969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709465 0.706784 -0.184434 2 8 0 1.273896 -0.510883 0.364560 3 6 0 2.365604 -1.001947 -0.313700 4 6 0 3.598902 -0.835518 0.068822 5 6 0 4.869515 -0.803033 0.423211 6 7 0 5.849537 0.052607 -0.043547 7 6 0 6.960203 0.347063 0.851359 8 1 0 7.240378 -0.554185 1.397120 9 1 0 7.821575 0.678862 0.269646 10 1 0 6.712720 1.130897 1.581116 11 6 0 5.438313 1.140802 -0.911472 12 1 0 4.803061 0.754359 -1.708692 13 1 0 4.875166 1.913992 -0.368702 14 1 0 6.321431 1.600141 -1.356139 15 1 0 5.241936 -1.523070 1.150239 16 8 0 2.018962 -1.703174 -1.453393 17 1 0 1.101452 -1.993343 -1.351111 18 6 0 -0.507736 1.074737 0.634180 19 1 0 -0.945971 1.997362 0.247310 20 1 0 -1.264340 0.289280 0.584508 21 1 0 -0.239410 1.234396 1.680093 22 1 0 1.474050 1.487628 -0.135929 23 1 0 0.445434 0.543936 -1.233156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450065 0.000000 3 C 2.383121 1.375865 0.000000 4 C 3.285069 2.366115 1.301939 0.000000 5 C 4.467079 3.607945 2.617665 1.319509 0.000000 6 N 5.183449 4.628235 3.650048 2.422138 1.382181 7 C 6.346180 5.771233 4.928238 3.648179 2.424254 8 H 6.836972 6.055325 5.185635 3.886370 2.575154 9 H 7.126646 6.655569 5.738730 4.490506 3.306698 10 H 6.271851 5.810013 5.199689 3.981166 2.911741 11 C 4.804057 4.658185 3.793448 2.872325 2.425573 12 H 4.368427 4.284182 3.312372 2.671566 2.641003 13 H 4.341011 4.403049 3.847548 3.062692 2.830085 14 H 5.802167 5.735402 4.848309 3.921111 3.324062 15 H 5.224643 4.169791 3.269246 2.083687 1.088909 16 O 3.022075 2.298181 1.382310 2.359274 3.529525 17 H 2.967402 2.273973 1.912373 3.097422 4.331669 18 C 1.512314 2.400229 3.669764 4.564337 5.699592 19 H 2.143003 3.351545 4.503012 5.358445 6.457014 20 H 2.159047 2.670446 3.956076 5.018189 6.232442 21 H 2.157591 2.658331 3.970206 4.649019 5.641984 22 H 1.093920 2.069927 2.650369 3.154984 4.133878 23 H 1.093641 2.086070 2.631009 3.680000 4.912267 6 7 8 9 10 6 N 0.000000 7 C 1.456413 0.000000 8 H 2.092404 1.090230 0.000000 9 H 2.092658 1.091074 1.769008 0.000000 10 H 2.132446 1.099176 1.775325 1.775908 0.000000 11 C 1.451403 2.460436 3.383787 2.699697 2.799502 12 H 2.088128 3.372390 4.159191 3.609841 3.822489 13 H 2.126001 2.879443 3.847629 3.257969 2.791350 14 H 2.083373 2.617495 3.614694 2.396322 3.000127 15 H 2.068106 2.557180 2.234605 3.504067 3.064703 16 O 4.443392 5.825050 6.058777 6.504865 6.266703 17 H 5.332912 6.682315 6.878253 7.411314 7.060111 18 C 6.474487 7.506449 7.954164 8.346677 7.282501 19 H 7.074291 8.099133 8.651518 8.866161 7.822107 20 H 7.145468 8.229074 8.584987 9.099712 8.083009 21 H 6.437611 7.301273 7.695865 8.202284 6.953605 22 H 4.605726 5.689772 6.306329 6.411682 5.524416 23 H 5.555259 6.842966 7.368547 7.528883 6.895182 11 12 13 14 15 11 C 0.000000 12 H 1.090158 0.000000 13 H 1.099798 1.773562 0.000000 14 H 1.090237 1.773440 1.779105 0.000000 15 H 3.374231 3.681411 3.775593 4.147492 0.000000 16 O 4.480384 3.722345 4.734801 5.425180 4.147155 17 H 5.368847 4.623812 5.520264 6.337297 4.860197 18 C 6.144014 5.813454 5.539472 7.132667 6.330374 19 H 6.544888 6.198578 5.854234 7.452783 7.176275 20 H 6.920159 6.502955 6.421980 7.939042 6.777631 21 H 6.241916 6.094326 5.551423 7.238585 6.158695 22 H 4.054274 3.754142 3.435631 4.999868 4.991543 23 H 5.038708 4.388545 4.716658 5.971435 5.741038 16 17 18 19 20 16 O 0.000000 17 H 0.967722 0.000000 18 C 4.296388 3.992991 0.000000 19 H 5.037578 4.761577 1.092225 0.000000 20 H 4.347756 3.814965 1.091723 1.769917 0.000000 21 H 4.852659 4.626490 1.091524 1.770370 1.773142 22 H 3.494833 3.705760 2.165876 2.502639 3.074711 23 H 2.752090 2.623367 2.162689 2.498046 2.508401 21 22 23 21 H 0.000000 22 H 2.509583 0.000000 23 H 3.071281 1.775532 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503751 -0.747855 -0.353374 2 8 0 1.942907 0.186269 0.603473 3 6 0 0.881409 0.927329 0.137577 4 6 0 -0.365899 0.662351 0.400354 5 6 0 -1.647368 0.532965 0.687061 6 7 0 -2.626500 -0.055010 -0.091407 7 6 0 -3.769475 -0.635802 0.599556 8 1 0 -4.051454 -0.000981 1.439848 9 1 0 -4.617629 -0.698878 -0.083890 10 1 0 -3.558199 -1.644057 0.982925 11 6 0 -2.206591 -0.744394 -1.297639 12 1 0 -1.540247 -0.102448 -1.874125 13 1 0 -1.673807 -1.680661 -1.076046 14 1 0 -3.082917 -0.976757 -1.903176 15 1 0 -2.030263 0.934036 1.624213 16 8 0 1.275352 1.998082 -0.642857 17 1 0 2.193947 2.202635 -0.417409 18 6 0 3.688328 -1.431605 0.291885 19 1 0 4.122925 -2.150700 -0.405958 20 1 0 4.459201 -0.706893 0.560969 21 1 0 3.384688 -1.967973 1.192738 22 1 0 1.725016 -1.467639 -0.621969 23 1 0 2.803241 -0.207357 -1.255714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3466329 0.5655544 0.5167389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.4460337123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.63D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.03D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000816 -0.000006 0.000096 Ang= -0.09 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. Inv3: Mode=1 IEnd= 10256403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1789 683. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1764 1342. Error on total polarization charges = 0.01445 SCF Done: E(RB3LYP) = -479.849352937 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004749 -0.000080855 -0.000030882 2 8 -0.000007209 0.000058727 0.000100860 3 6 -0.000100266 -0.000044616 -0.000109266 4 6 0.000099179 0.000010294 -0.000079988 5 6 -0.000046014 -0.000060916 0.000117167 6 7 0.000035389 0.000017670 -0.000092923 7 6 0.000041182 0.000036920 0.000116200 8 1 0.000001752 -0.000007005 -0.000011639 9 1 -0.000010695 -0.000001625 -0.000008519 10 1 -0.000004323 -0.000009035 -0.000009926 11 6 -0.000028161 0.000040715 -0.000013151 12 1 -0.000004533 -0.000006859 0.000004428 13 1 0.000022622 0.000003367 0.000001523 14 1 0.000001411 -0.000006271 -0.000014025 15 1 0.000000478 -0.000001658 -0.000007932 16 8 0.000032759 0.000060371 0.000026339 17 1 -0.000070711 -0.000029123 0.000001939 18 6 -0.000004598 -0.000004207 -0.000012819 19 1 0.000003944 0.000009859 0.000000810 20 1 -0.000009942 0.000003151 0.000003184 21 1 0.000002918 -0.000003432 0.000007956 22 1 0.000000183 0.000031725 0.000008509 23 1 0.000039887 -0.000017197 0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117167 RMS 0.000042851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157272 RMS 0.000032809 Search for a local minimum. Step number 39 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.44D-06 DEPred=-5.78D-07 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 1.5553D+00 2.8148D-01 Trust test= 2.50D+00 RLast= 9.38D-02 DXMaxT set to 9.25D-01 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00118 0.00271 0.00372 0.00613 Eigenvalues --- 0.00956 0.01104 0.01527 0.02391 0.02978 Eigenvalues --- 0.05422 0.05676 0.05802 0.05839 0.05914 Eigenvalues --- 0.07288 0.07303 0.07385 0.07631 0.07772 Eigenvalues --- 0.10293 0.11296 0.14269 0.14645 0.15710 Eigenvalues --- 0.15901 0.15978 0.16001 0.16017 0.16026 Eigenvalues --- 0.16062 0.16200 0.16292 0.16338 0.21411 Eigenvalues --- 0.21590 0.22068 0.22221 0.23861 0.26908 Eigenvalues --- 0.27517 0.30885 0.33406 0.34205 0.34314 Eigenvalues --- 0.34562 0.34587 0.34613 0.34625 0.34669 Eigenvalues --- 0.34886 0.35017 0.35118 0.35525 0.36865 Eigenvalues --- 0.37762 0.39160 0.40750 0.49142 0.51521 Eigenvalues --- 0.54928 0.61210 0.71825 Eigenvalue 1 is 9.41D-05 Eigenvector: D20 D16 D19 D15 D1 1 0.50536 -0.50396 0.49591 -0.49159 0.01739 D3 D2 D35 D36 D34 1 0.01734 0.01725 -0.01519 -0.01467 -0.01466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.41313737D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36265 -2.00000 0.63735 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00561826 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00008536 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74023 -0.00006 0.00010 -0.00010 -0.00000 2.74023 R2 2.85786 0.00001 -0.00003 0.00004 0.00001 2.85787 R3 2.06721 0.00002 0.00014 -0.00001 0.00013 2.06734 R4 2.06668 -0.00001 -0.00006 -0.00004 -0.00010 2.06658 R5 2.60001 0.00001 -0.00014 0.00006 -0.00008 2.59993 R6 2.46031 0.00010 0.00006 0.00004 0.00010 2.46040 R7 2.61219 -0.00003 0.00004 -0.00001 0.00003 2.61221 R8 2.49351 0.00003 -0.00014 0.00005 -0.00009 2.49342 R9 2.61194 0.00009 0.00026 0.00011 0.00036 2.61231 R10 2.05774 -0.00000 -0.00004 0.00001 -0.00003 2.05770 R11 2.75222 0.00008 0.00011 0.00005 0.00016 2.75238 R12 2.74275 0.00004 0.00009 0.00004 0.00013 2.74288 R13 2.06024 -0.00000 0.00000 0.00000 0.00000 2.06024 R14 2.06183 -0.00000 0.00001 -0.00000 0.00001 2.06184 R15 2.07714 -0.00001 -0.00001 -0.00001 -0.00002 2.07712 R16 2.06010 0.00000 0.00007 -0.00001 0.00006 2.06016 R17 2.07832 -0.00001 -0.00003 0.00000 -0.00003 2.07829 R18 2.06025 0.00000 -0.00002 0.00001 -0.00002 2.06023 R19 1.82873 0.00008 0.00003 0.00007 0.00010 1.82883 R20 2.06401 0.00001 0.00006 -0.00002 0.00003 2.06404 R21 2.06306 0.00000 0.00007 -0.00002 0.00005 2.06311 R22 2.06268 0.00001 0.00006 -0.00003 0.00003 2.06271 A1 1.88879 0.00003 0.00001 0.00004 0.00005 1.88884 A2 1.88658 0.00000 -0.00015 0.00010 -0.00005 1.88652 A3 1.90920 -0.00003 0.00018 -0.00010 0.00008 1.90928 A4 1.94430 -0.00002 -0.00017 0.00003 -0.00014 1.94415 A5 1.94012 0.00003 0.00018 -0.00003 0.00014 1.94026 A6 1.89394 -0.00000 -0.00004 -0.00004 -0.00008 1.89386 A7 2.00637 -0.00016 -0.00001 -0.00011 -0.00012 2.00625 A8 2.16660 -0.00007 -0.00044 -0.00017 -0.00061 2.16599 A9 1.96983 -0.00002 0.00043 0.00014 0.00057 1.97040 A10 2.14675 0.00009 0.00002 0.00002 0.00004 2.14680 A11 3.03414 0.00010 0.00095 0.00024 0.00119 3.03533 A12 2.22347 0.00000 -0.00023 0.00004 -0.00019 2.22327 A13 2.08562 -0.00000 0.00007 0.00004 0.00011 2.08573 A14 1.97394 -0.00000 0.00014 -0.00008 0.00006 1.97401 A15 2.04696 -0.00003 -0.00025 -0.00004 -0.00029 2.04667 A16 2.05464 0.00002 -0.00044 0.00013 -0.00031 2.05432 A17 2.01742 0.00001 0.00003 -0.00003 -0.00001 2.01741 A18 1.91393 -0.00001 -0.00010 0.00002 -0.00008 1.91385 A19 1.91339 -0.00002 -0.00001 -0.00004 -0.00006 1.91334 A20 1.96105 -0.00000 0.00003 0.00000 0.00003 1.96108 A21 1.89167 0.00001 -0.00001 0.00000 -0.00000 1.89167 A22 1.89126 0.00001 0.00004 0.00002 0.00006 1.89133 A23 1.89111 0.00001 0.00005 -0.00000 0.00004 1.89115 A24 1.91413 -0.00001 -0.00003 -0.00004 -0.00007 1.91406 A25 1.95741 0.00000 0.00005 -0.00001 0.00003 1.95745 A26 1.90740 0.00000 -0.00008 0.00003 -0.00005 1.90735 A27 1.88782 0.00001 -0.00001 0.00002 0.00001 1.88783 A28 1.89980 -0.00000 -0.00002 0.00003 0.00002 1.89982 A29 1.89637 -0.00000 0.00009 -0.00003 0.00006 1.89643 A30 1.87835 0.00002 0.00030 0.00007 0.00037 1.87872 A31 1.91424 -0.00001 -0.00004 0.00000 -0.00003 1.91420 A32 1.93705 0.00002 0.00001 0.00006 0.00008 1.93713 A33 1.93522 -0.00001 0.00002 -0.00005 -0.00002 1.93520 A34 1.88974 -0.00000 -0.00001 0.00001 -0.00000 1.88974 A35 1.89070 0.00000 0.00000 -0.00001 -0.00001 1.89069 A36 1.89568 -0.00000 0.00000 -0.00001 -0.00001 1.89567 D1 3.09897 -0.00002 -0.00006 -0.00129 -0.00134 3.09763 D2 -1.07630 -0.00002 -0.00035 -0.00117 -0.00152 -1.07782 D3 0.98280 -0.00004 -0.00038 -0.00121 -0.00160 0.98121 D4 3.13019 -0.00000 -0.00017 -0.00021 -0.00037 3.12982 D5 -1.06571 0.00000 -0.00019 -0.00016 -0.00035 -1.06605 D6 1.04286 0.00000 -0.00016 -0.00016 -0.00032 1.04253 D7 1.05856 -0.00001 0.00012 -0.00037 -0.00026 1.05830 D8 -3.13734 -0.00001 0.00009 -0.00032 -0.00023 -3.13757 D9 -1.02877 -0.00000 0.00012 -0.00033 -0.00021 -1.02898 D10 -1.05607 -0.00001 0.00016 -0.00032 -0.00016 -1.05623 D11 1.03122 -0.00000 0.00014 -0.00028 -0.00013 1.03109 D12 3.13978 -0.00000 0.00017 -0.00028 -0.00011 3.13967 D13 1.75282 0.00002 0.00621 0.00202 0.00823 1.76105 D14 -1.39306 0.00003 0.00728 0.00203 0.00931 -1.38375 D15 2.39149 0.00001 -0.04084 -0.00544 -0.04628 2.34522 D16 -0.74539 0.00001 -0.04203 -0.00544 -0.04747 -0.79286 D17 -0.38170 -0.00001 -0.00490 -0.00119 -0.00609 -0.38779 D18 2.75566 -0.00000 -0.00383 -0.00119 -0.00502 2.75064 D19 2.16594 0.00003 0.04025 0.00514 0.04539 2.21133 D20 -0.95496 0.00001 0.04136 0.00522 0.04657 -0.90839 D21 2.66061 -0.00002 0.00046 0.00006 0.00052 2.66113 D22 0.12835 -0.00001 0.00155 -0.00001 0.00154 0.12989 D23 -0.50056 -0.00000 -0.00059 -0.00001 -0.00060 -0.50116 D24 -3.03282 0.00000 0.00050 -0.00009 0.00042 -3.03241 D25 0.67618 0.00001 0.00072 -0.00009 0.00063 0.67681 D26 2.75107 0.00000 0.00064 -0.00010 0.00055 2.75162 D27 -1.42825 0.00000 0.00071 -0.00013 0.00058 -1.42767 D28 -3.06188 0.00001 -0.00051 0.00004 -0.00047 -3.06235 D29 -0.98699 0.00000 -0.00059 0.00004 -0.00055 -0.98755 D30 1.11687 0.00000 -0.00052 0.00001 -0.00052 1.11636 D31 -0.86251 -0.00000 -0.00328 0.00162 -0.00166 -0.86417 D32 1.23533 0.00001 -0.00328 0.00161 -0.00167 1.23366 D33 -2.94381 0.00000 -0.00320 0.00159 -0.00161 -2.94542 D34 2.87827 0.00002 -0.00211 0.00155 -0.00056 2.87771 D35 -1.30707 0.00003 -0.00211 0.00154 -0.00057 -1.30764 D36 0.79697 0.00002 -0.00203 0.00151 -0.00051 0.79646 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.019616 0.001800 NO RMS Displacement 0.005610 0.001200 NO Predicted change in Energy=-6.381327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705418 0.705286 -0.186525 2 8 0 1.276850 -0.507181 0.366719 3 6 0 2.365735 -0.999250 -0.315254 4 6 0 3.600278 -0.833777 0.063823 5 6 0 4.870068 -0.802338 0.421067 6 7 0 5.851883 0.052500 -0.043956 7 6 0 6.961085 0.345656 0.853324 8 1 0 7.239551 -0.556175 1.399001 9 1 0 7.823793 0.677166 0.273422 10 1 0 6.712773 1.129206 1.583086 11 6 0 5.442644 1.141775 -0.911577 12 1 0 4.809162 0.756213 -1.710671 13 1 0 4.878305 1.914361 -0.369217 14 1 0 6.326803 1.601518 -1.353727 15 1 0 5.240537 -1.523138 1.148310 16 8 0 2.015372 -1.698875 -1.454811 17 1 0 1.099496 -1.992908 -1.348501 18 6 0 -0.508896 1.073923 0.636071 19 1 0 -0.952009 1.992968 0.246200 20 1 0 -1.263249 0.285791 0.594632 21 1 0 -0.235868 1.240355 1.679725 22 1 0 1.467554 1.489088 -0.146309 23 1 0 0.436855 0.535528 -1.232942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450065 0.000000 3 C 2.382995 1.375823 0.000000 4 C 3.288100 2.365741 1.301990 0.000000 5 C 4.470616 3.605729 2.617752 1.319461 0.000000 6 N 5.189658 4.627399 3.651439 2.422153 1.382373 7 C 6.351692 5.768417 4.928650 3.648205 2.424271 8 H 6.841058 6.051596 5.185468 3.886396 2.575151 9 H 7.133274 6.653859 5.739975 4.490541 3.306845 10 H 6.276905 5.805735 5.199111 3.981091 2.911479 11 C 4.812227 4.659070 3.795650 2.872024 2.425564 12 H 4.377936 4.288233 3.316500 2.671759 2.641420 13 H 4.348359 4.401811 3.847733 3.061558 2.829323 14 H 5.810814 5.736599 4.851029 3.920976 3.324229 15 H 5.226372 4.165797 3.268175 2.083694 1.088890 16 O 3.017370 2.298592 1.382324 2.359358 3.531570 17 H 2.964074 2.276142 1.912672 3.097121 4.331979 18 C 1.512322 2.400277 3.669682 4.566410 5.700863 19 H 2.142998 3.351579 4.502891 5.361629 6.460719 20 H 2.159128 2.670740 3.955850 5.018873 6.231510 21 H 2.157593 2.658229 3.970404 4.650718 5.641577 22 H 1.093990 2.069941 2.650867 3.160439 4.141214 23 H 1.093586 2.086085 2.630261 3.682913 4.917216 6 7 8 9 10 6 N 0.000000 7 C 1.456497 0.000000 8 H 2.092424 1.090232 0.000000 9 H 2.092694 1.091077 1.769010 0.000000 10 H 2.132532 1.099164 1.775357 1.775929 0.000000 11 C 1.451469 2.460559 3.383886 2.699992 2.799416 12 H 2.088161 3.372448 4.159233 3.609830 3.822524 13 H 2.126070 2.879829 3.847808 3.258763 2.791635 14 H 2.083388 2.617362 3.614729 2.396460 2.999487 15 H 2.068303 2.557282 2.234709 3.504280 3.064545 16 O 4.447093 5.828179 6.061523 6.509233 6.268368 17 H 5.335795 6.683947 6.878463 7.414587 7.060501 18 C 6.478059 7.508542 7.954730 8.350008 7.283708 19 H 7.081140 8.105510 8.656139 8.873938 7.828297 20 H 7.147539 8.228619 8.582163 9.101136 8.081170 21 H 6.437607 7.299284 7.693388 8.200792 6.950201 22 H 4.614824 5.699613 6.315619 6.421617 5.534676 23 H 5.565028 6.852309 7.375339 7.540295 6.904318 11 12 13 14 15 11 C 0.000000 12 H 1.090188 0.000000 13 H 1.099783 1.773581 0.000000 14 H 1.090228 1.773467 1.779123 0.000000 15 H 3.374277 3.681752 3.774983 4.147727 0.000000 16 O 4.484483 3.728026 4.736072 5.430585 4.148351 17 H 5.374018 4.631463 5.523146 6.343868 4.858289 18 C 6.149849 5.821502 5.544265 7.138938 6.329542 19 H 6.554126 6.208865 5.863231 7.462848 7.178052 20 H 6.926065 6.512288 6.426502 7.945824 6.773331 21 H 6.242600 6.097663 5.550424 7.238847 6.157134 22 H 4.062955 3.761739 3.444382 5.008273 4.998494 23 H 5.052597 4.403862 4.730083 5.986853 5.743155 16 17 18 19 20 16 O 0.000000 17 H 0.967774 0.000000 18 C 4.293266 3.991354 0.000000 19 H 5.032743 4.758041 1.092242 0.000000 20 H 4.346088 3.814551 1.091749 1.769951 0.000000 21 H 4.851028 4.626807 1.091539 1.770389 1.773169 22 H 3.489326 3.702030 2.165834 2.502448 3.074768 23 H 2.744723 2.616379 2.162758 2.498186 2.508535 21 22 23 21 H 0.000000 22 H 2.509564 0.000000 23 H 3.071313 1.775497 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508214 -0.744109 -0.355622 2 8 0 1.940049 0.181461 0.605210 3 6 0 0.881460 0.925806 0.138059 4 6 0 -0.366956 0.662332 0.397320 5 6 0 -1.647673 0.532018 0.686735 6 7 0 -2.628566 -0.054054 -0.091291 7 6 0 -3.770105 -0.636321 0.600978 8 1 0 -4.050442 -0.002998 1.442951 9 1 0 -4.619620 -0.698229 -0.080888 10 1 0 -3.557926 -1.645230 0.982088 11 6 0 -2.210574 -0.741596 -1.299319 12 1 0 -1.545990 -0.098280 -1.876365 13 1 0 -1.676508 -1.677662 -1.080057 14 1 0 -3.087989 -0.973894 -1.903287 15 1 0 -2.028673 0.931400 1.625359 16 8 0 1.279027 1.996808 -0.640218 17 1 0 2.195904 2.202981 -0.409096 18 6 0 3.689806 -1.431364 0.291401 19 1 0 4.129511 -2.144446 -0.409432 20 1 0 4.458148 -0.707833 0.570808 21 1 0 3.381439 -1.975166 1.186190 22 1 0 1.732204 -1.462960 -0.634684 23 1 0 2.812261 -0.196060 -1.251797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3492941 0.5648951 0.5163808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3878431092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.62D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 6.02D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000835 0.000018 0.000062 Ang= -0.10 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. Inv3: Mode=1 IEnd= 10201008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1354 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1775 1505. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -479.849354187 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013595 -0.000033710 -0.000008053 2 8 -0.000015426 0.000028531 0.000054052 3 6 -0.000050346 0.000008038 -0.000102410 4 6 0.000057510 -0.000060831 -0.000012017 5 6 -0.000010356 0.000007502 0.000006494 6 7 0.000001692 -0.000003936 -0.000044032 7 6 0.000013021 0.000026791 0.000073380 8 1 0.000004505 -0.000002706 -0.000008992 9 1 -0.000012358 0.000000199 -0.000004061 10 1 -0.000003286 -0.000006487 -0.000002831 11 6 -0.000012271 0.000005928 -0.000002217 12 1 -0.000002402 -0.000000111 0.000011114 13 1 0.000021500 0.000009571 0.000002718 14 1 0.000001612 -0.000004532 -0.000019104 15 1 -0.000004211 -0.000004038 0.000002276 16 8 0.000021931 0.000040513 0.000052391 17 1 -0.000030079 -0.000005387 0.000005347 18 6 -0.000014386 -0.000008168 -0.000010231 19 1 0.000006602 0.000000157 0.000006339 20 1 0.000004391 0.000012454 0.000001233 21 1 -0.000002036 -0.000003285 -0.000002759 22 1 -0.000012708 0.000005248 0.000002921 23 1 0.000023505 -0.000011739 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102410 RMS 0.000024982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098415 RMS 0.000020688 Search for a local minimum. Step number 40 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.25D-06 DEPred=-6.38D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 1.5553D+00 2.8246D-01 Trust test= 1.96D+00 RLast= 9.42D-02 DXMaxT set to 9.25D-01 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 0 Eigenvalues --- 0.00008 0.00120 0.00256 0.00363 0.00615 Eigenvalues --- 0.00897 0.01096 0.01379 0.02395 0.02981 Eigenvalues --- 0.05421 0.05676 0.05791 0.05833 0.05917 Eigenvalues --- 0.07282 0.07297 0.07325 0.07632 0.07739 Eigenvalues --- 0.09849 0.11225 0.14123 0.14568 0.15696 Eigenvalues --- 0.15862 0.15982 0.16002 0.16019 0.16027 Eigenvalues --- 0.16057 0.16146 0.16302 0.16350 0.21360 Eigenvalues --- 0.21535 0.22018 0.22174 0.24009 0.26578 Eigenvalues --- 0.27145 0.30922 0.33104 0.34204 0.34285 Eigenvalues --- 0.34559 0.34580 0.34614 0.34624 0.34666 Eigenvalues --- 0.34955 0.35022 0.35179 0.35536 0.36867 Eigenvalues --- 0.37758 0.38764 0.40246 0.48329 0.51492 Eigenvalues --- 0.55051 0.59423 0.70443 Eigenvalue 1 is 8.35D-05 Eigenvector: D20 D16 D15 D19 D14 1 0.50603 -0.50462 -0.49416 0.49346 0.02236 A11 D22 D13 D21 D1 1 0.01429 0.01400 0.01284 0.01101 0.00896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.38885241D-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: 1.74934 -0.63057 -0.51168 0.39292 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00287612 RMS(Int)= 0.00002964 Iteration 2 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74023 -0.00004 -0.00005 0.00005 -0.00000 2.74022 R2 2.85787 0.00000 0.00001 -0.00001 0.00000 2.85788 R3 2.06734 -0.00001 0.00010 -0.00002 0.00008 2.06743 R4 2.06658 -0.00000 -0.00010 0.00001 -0.00009 2.06649 R5 2.59993 0.00001 -0.00002 0.00005 0.00003 2.59996 R6 2.46040 0.00005 0.00009 -0.00006 0.00003 2.46044 R7 2.61221 -0.00006 -0.00003 -0.00007 -0.00010 2.61211 R8 2.49342 0.00000 -0.00008 -0.00010 -0.00018 2.49324 R9 2.61231 0.00002 0.00033 0.00001 0.00034 2.61264 R10 2.05770 0.00000 -0.00003 0.00001 -0.00002 2.05768 R11 2.75238 0.00004 0.00016 -0.00001 0.00016 2.75254 R12 2.74288 0.00001 0.00011 -0.00005 0.00006 2.74294 R13 2.06024 -0.00000 0.00000 -0.00000 0.00000 2.06024 R14 2.06184 -0.00001 -0.00000 -0.00001 -0.00001 2.06183 R15 2.07712 -0.00001 -0.00003 0.00001 -0.00002 2.07710 R16 2.06016 -0.00001 0.00003 -0.00003 0.00000 2.06016 R17 2.07829 -0.00000 -0.00002 0.00001 -0.00002 2.07827 R18 2.06023 0.00001 -0.00000 0.00003 0.00002 2.06025 R19 1.82883 0.00003 0.00008 -0.00002 0.00006 1.82889 R20 2.06404 -0.00001 0.00001 -0.00000 0.00001 2.06405 R21 2.06311 -0.00001 0.00002 -0.00001 0.00001 2.06312 R22 2.06271 -0.00000 0.00001 0.00001 0.00002 2.06273 A1 1.88884 0.00002 0.00007 0.00001 0.00009 1.88893 A2 1.88652 0.00000 -0.00004 -0.00004 -0.00007 1.88645 A3 1.90928 -0.00002 0.00006 0.00001 0.00007 1.90935 A4 1.94415 -0.00001 -0.00016 0.00001 -0.00015 1.94400 A5 1.94026 0.00001 0.00013 0.00002 0.00016 1.94042 A6 1.89386 -0.00000 -0.00007 -0.00002 -0.00009 1.89377 A7 2.00625 -0.00009 -0.00020 -0.00007 -0.00027 2.00597 A8 2.16599 -0.00000 -0.00054 0.00010 -0.00044 2.16554 A9 1.97040 -0.00003 0.00044 -0.00014 0.00030 1.97070 A10 2.14680 0.00004 0.00011 0.00004 0.00015 2.14694 A11 3.03533 0.00010 0.00126 0.00100 0.00226 3.03759 A12 2.22327 0.00002 -0.00012 0.00010 -0.00001 2.22326 A13 2.08573 -0.00002 0.00008 -0.00009 -0.00000 2.08572 A14 1.97401 -0.00000 0.00002 -0.00002 0.00000 1.97401 A15 2.04667 -0.00002 -0.00034 -0.00015 -0.00049 2.04617 A16 2.05432 0.00003 -0.00022 -0.00001 -0.00023 2.05410 A17 2.01741 -0.00001 -0.00008 -0.00016 -0.00024 2.01718 A18 1.91385 0.00000 -0.00006 0.00002 -0.00004 1.91381 A19 1.91334 -0.00002 -0.00008 -0.00003 -0.00011 1.91322 A20 1.96108 -0.00000 0.00001 -0.00001 0.00000 1.96108 A21 1.89167 0.00000 0.00001 0.00000 0.00001 1.89168 A22 1.89133 0.00001 0.00008 0.00002 0.00010 1.89142 A23 1.89115 0.00001 0.00005 0.00000 0.00005 1.89121 A24 1.91406 -0.00001 -0.00007 -0.00003 -0.00010 1.91396 A25 1.95745 0.00000 0.00003 0.00005 0.00008 1.95753 A26 1.90735 0.00001 -0.00004 0.00002 -0.00002 1.90732 A27 1.88783 0.00001 0.00004 0.00002 0.00007 1.88790 A28 1.89982 -0.00000 0.00000 -0.00003 -0.00003 1.89979 A29 1.89643 -0.00001 0.00003 -0.00003 0.00000 1.89644 A30 1.87872 -0.00001 0.00031 -0.00010 0.00021 1.87893 A31 1.91420 -0.00000 -0.00003 0.00000 -0.00002 1.91418 A32 1.93713 0.00001 0.00008 0.00001 0.00009 1.93722 A33 1.93520 -0.00000 -0.00003 0.00001 -0.00002 1.93518 A34 1.88974 -0.00000 0.00000 0.00001 0.00002 1.88976 A35 1.89069 -0.00000 -0.00002 -0.00003 -0.00005 1.89064 A36 1.89567 -0.00000 -0.00001 -0.00001 -0.00002 1.89566 D1 3.09763 -0.00002 -0.00170 -0.00112 -0.00283 3.09480 D2 -1.07782 -0.00002 -0.00187 -0.00113 -0.00300 -1.08082 D3 0.98121 -0.00003 -0.00195 -0.00117 -0.00311 0.97809 D4 3.12982 -0.00000 -0.00051 -0.00035 -0.00086 3.12896 D5 -1.06605 0.00000 -0.00047 -0.00033 -0.00079 -1.06685 D6 1.04253 0.00000 -0.00045 -0.00032 -0.00077 1.04176 D7 1.05830 -0.00001 -0.00042 -0.00032 -0.00074 1.05757 D8 -3.13757 -0.00000 -0.00038 -0.00030 -0.00067 -3.13824 D9 -1.02898 -0.00000 -0.00035 -0.00029 -0.00065 -1.02962 D10 -1.05623 -0.00001 -0.00030 -0.00032 -0.00062 -1.05685 D11 1.03109 -0.00000 -0.00027 -0.00029 -0.00056 1.03053 D12 3.13967 -0.00000 -0.00024 -0.00029 -0.00053 3.13914 D13 1.76105 0.00002 0.00680 -0.00059 0.00621 1.76726 D14 -1.38375 0.00001 0.00746 -0.00095 0.00652 -1.37723 D15 2.34522 -0.00000 -0.02661 -0.00038 -0.02699 2.31822 D16 -0.79286 0.00001 -0.02733 0.00001 -0.02733 -0.82018 D17 -0.38779 0.00001 -0.00512 0.00035 -0.00477 -0.39256 D18 2.75064 -0.00000 -0.00447 -0.00000 -0.00447 2.74617 D19 2.21133 0.00002 0.02579 -0.00014 0.02565 2.23698 D20 -0.90839 0.00000 0.02659 0.00012 0.02671 -0.88168 D21 2.66113 -0.00002 -0.00001 -0.00035 -0.00036 2.66076 D22 0.12989 -0.00001 0.00108 0.00022 0.00129 0.13118 D23 -0.50116 -0.00000 -0.00076 -0.00060 -0.00137 -0.50253 D24 -3.03241 0.00000 0.00032 -0.00003 0.00029 -3.03211 D25 0.67681 0.00001 0.00099 0.00101 0.00200 0.67881 D26 2.75162 0.00000 0.00091 0.00101 0.00191 2.75353 D27 -1.42767 0.00000 0.00092 0.00098 0.00190 -1.42576 D28 -3.06235 0.00001 -0.00012 0.00050 0.00038 -3.06197 D29 -0.98755 0.00001 -0.00020 0.00050 0.00030 -0.98725 D30 1.11636 0.00000 -0.00019 0.00048 0.00029 1.11664 D31 -0.86417 0.00001 -0.00067 0.00095 0.00028 -0.86389 D32 1.23366 0.00001 -0.00064 0.00099 0.00035 1.23401 D33 -2.94542 0.00001 -0.00061 0.00099 0.00039 -2.94503 D34 2.87771 0.00002 0.00049 0.00151 0.00200 2.87971 D35 -1.30764 0.00002 0.00052 0.00155 0.00207 -1.30558 D36 0.79646 0.00002 0.00055 0.00155 0.00211 0.79857 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007908 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-4.101745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704037 0.704923 -0.187018 2 8 0 1.279501 -0.504481 0.368742 3 6 0 2.366052 -0.997649 -0.316183 4 6 0 3.601554 -0.834200 0.060696 5 6 0 4.870766 -0.802681 0.419626 6 7 0 5.853417 0.051895 -0.044642 7 6 0 6.960964 0.345446 0.854688 8 1 0 7.239520 -0.556604 1.399958 9 1 0 7.824175 0.678317 0.276327 10 1 0 6.710701 1.128123 1.584705 11 6 0 5.444915 1.141587 -0.912140 12 1 0 4.811412 0.756419 -1.711409 13 1 0 4.880918 1.914424 -0.369803 14 1 0 6.329424 1.600883 -1.354085 15 1 0 5.240387 -1.523714 1.147054 16 8 0 2.012406 -1.695363 -1.455833 17 1 0 1.097667 -1.991896 -1.346440 18 6 0 -0.509548 1.073217 0.636811 19 1 0 -0.955066 1.990495 0.245505 20 1 0 -1.262510 0.283583 0.598672 21 1 0 -0.234989 1.242738 1.679575 22 1 0 1.464378 1.490709 -0.150494 23 1 0 0.434058 0.531522 -1.232423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450064 0.000000 3 C 2.382799 1.375837 0.000000 4 C 3.290269 2.365489 1.302006 0.000000 5 C 4.472418 3.603983 2.617828 1.319365 0.000000 6 N 5.192575 4.626137 3.651985 2.422219 1.382551 7 C 6.353229 5.765201 4.928292 3.647961 2.424129 8 H 6.842695 6.048797 5.185591 3.886576 2.575383 9 H 7.135248 6.651339 5.740300 4.490516 3.307040 10 H 6.276792 5.800164 5.196947 3.979963 2.910459 11 C 4.815849 4.658420 3.796169 2.871955 2.425578 12 H 4.381433 4.288507 3.317107 2.670989 2.641141 13 H 4.352313 4.400767 3.848063 3.062194 2.829480 14 H 5.814617 5.736062 4.851590 3.920779 3.324282 15 H 5.227336 4.163318 3.267967 2.083596 1.088879 16 O 3.013817 2.298787 1.382270 2.359418 3.533334 17 H 2.961763 2.277568 1.912787 3.096731 4.332378 18 C 1.512324 2.400352 3.669572 4.568513 5.702100 19 H 2.142987 3.351624 4.502701 5.364312 6.463162 20 H 2.159200 2.671280 3.955373 5.019759 6.231300 21 H 2.157588 2.657958 3.970869 4.653333 5.642690 22 H 1.094034 2.069920 2.651866 3.165016 4.145860 23 H 1.093540 2.086098 2.628775 3.683801 4.918714 6 7 8 9 10 6 N 0.000000 7 C 1.456581 0.000000 8 H 2.092467 1.090233 0.000000 9 H 2.092681 1.091072 1.769011 0.000000 10 H 2.132598 1.099153 1.775412 1.775951 0.000000 11 C 1.451501 2.460473 3.383823 2.699620 2.799398 12 H 2.088119 3.372584 4.159367 3.610254 3.822280 13 H 2.126146 2.878830 3.847211 3.257024 2.790426 14 H 2.083408 2.617946 3.614938 2.396592 3.000893 15 H 2.068450 2.557269 2.235127 3.504721 3.063593 16 O 4.449465 5.830235 6.064242 6.512403 6.268247 17 H 5.337501 6.684788 6.879325 7.416827 7.059198 18 C 6.480340 7.509040 7.955298 8.350859 7.282412 19 H 7.085040 8.108071 8.658620 8.876814 7.829504 20 H 7.148703 8.227691 8.580937 9.100965 8.078218 21 H 6.438923 7.298446 7.693121 8.199866 6.947284 22 H 4.620070 5.703900 6.320415 6.425665 5.537715 23 H 5.568691 6.855010 7.377517 7.543985 6.905679 11 12 13 14 15 11 C 0.000000 12 H 1.090188 0.000000 13 H 1.099773 1.773616 0.000000 14 H 1.090240 1.773460 1.779126 0.000000 15 H 3.374306 3.681553 3.775031 4.147867 0.000000 16 O 4.486202 3.729744 4.736917 5.432516 4.150222 17 H 5.376421 4.634473 5.525047 6.346605 4.857863 18 C 6.153012 5.824699 5.547794 7.142383 6.329782 19 H 6.559005 6.213270 5.868824 7.468218 7.179560 20 H 6.928801 6.515565 6.429563 7.948962 6.771610 21 H 6.244080 6.099299 5.551902 7.240365 6.157644 22 H 4.067759 3.765405 3.449691 5.012927 5.002860 23 H 5.058009 4.409222 4.736148 5.992802 5.743405 16 17 18 19 20 16 O 0.000000 17 H 0.967805 0.000000 18 C 4.290040 3.988902 0.000000 19 H 5.028517 4.754728 1.092248 0.000000 20 H 4.343074 3.812047 1.091754 1.769971 0.000000 21 H 4.849124 4.625538 1.091548 1.770370 1.773169 22 H 3.486445 3.700446 2.165764 2.502061 3.074788 23 H 2.738633 2.611707 2.162837 2.498507 2.508531 21 22 23 21 H 0.000000 22 H 2.509680 0.000000 23 H 3.071350 1.775435 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509963 -0.742410 -0.356606 2 8 0 1.937501 0.177907 0.606717 3 6 0 0.881268 0.924922 0.138455 4 6 0 -0.367976 0.663618 0.396006 5 6 0 -1.648157 0.531954 0.686733 6 7 0 -2.629815 -0.053056 -0.091445 7 6 0 -3.769708 -0.637744 0.601673 8 1 0 -4.050215 -0.005409 1.444333 9 1 0 -4.619776 -0.700530 -0.079415 10 1 0 -3.555450 -1.646562 0.981827 11 6 0 -2.212460 -0.739070 -1.300599 12 1 0 -1.547929 -0.095068 -1.876941 13 1 0 -1.678621 -1.675622 -1.082912 14 1 0 -3.090182 -0.970196 -1.904592 15 1 0 -2.028380 0.929943 1.626250 16 8 0 1.281963 1.995368 -0.638886 17 1 0 2.197617 2.202461 -0.403647 18 6 0 3.690869 -1.430655 0.290620 19 1 0 4.133158 -2.140470 -0.411911 20 1 0 4.457645 -0.707297 0.574760 21 1 0 3.381004 -1.978362 1.182515 22 1 0 1.735926 -1.461395 -0.640931 23 1 0 2.815398 -0.189985 -1.249559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3509898 0.5645987 0.5162773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3741613878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.63D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.97D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000555 0.000025 0.000036 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. Inv3: Mode=1 IEnd= 10212075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1783 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1596 434. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -479.849354879 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022467 0.000011571 0.000019606 2 8 -0.000013473 0.000010649 0.000003307 3 6 -0.000043932 0.000023863 -0.000055003 4 6 0.000006442 -0.000055063 -0.000000673 5 6 0.000037258 0.000010201 -0.000038987 6 7 -0.000016993 -0.000003873 0.000005453 7 6 -0.000002515 0.000011166 0.000029771 8 1 0.000006152 -0.000000767 -0.000002126 9 1 -0.000009826 0.000000791 -0.000000285 10 1 0.000000124 -0.000001841 0.000002767 11 6 0.000004066 -0.000007718 -0.000010442 12 1 -0.000003824 0.000004309 0.000011062 13 1 0.000014117 0.000010947 0.000003880 14 1 -0.000000525 -0.000002472 -0.000014484 15 1 0.000000983 -0.000003276 0.000009913 16 8 0.000026824 0.000011095 0.000047311 17 1 -0.000009006 0.000005422 0.000002690 18 6 -0.000018386 -0.000008557 -0.000005417 19 1 0.000005684 -0.000004444 0.000006537 20 1 0.000009474 0.000012222 -0.000000222 21 1 -0.000002810 -0.000002973 -0.000009086 22 1 -0.000017702 -0.000009261 -0.000001960 23 1 0.000005401 -0.000011991 -0.000003612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055063 RMS 0.000017070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054279 RMS 0.000012762 Search for a local minimum. Step number 41 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.92D-07 DEPred=-4.10D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.51D-02 DXMaxT set to 9.25D-01 ITU= 0 1 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00008 0.00137 0.00250 0.00363 0.00618 Eigenvalues --- 0.00666 0.01083 0.01279 0.02380 0.02986 Eigenvalues --- 0.05423 0.05675 0.05689 0.05810 0.05844 Eigenvalues --- 0.07261 0.07289 0.07324 0.07626 0.07723 Eigenvalues --- 0.09216 0.11177 0.13992 0.14512 0.15694 Eigenvalues --- 0.15880 0.15981 0.16003 0.16023 0.16026 Eigenvalues --- 0.16042 0.16133 0.16285 0.16362 0.21248 Eigenvalues --- 0.21454 0.21946 0.22080 0.24054 0.26543 Eigenvalues --- 0.27394 0.30929 0.32493 0.34204 0.34280 Eigenvalues --- 0.34558 0.34580 0.34614 0.34623 0.34665 Eigenvalues --- 0.34893 0.35015 0.35100 0.35532 0.36917 Eigenvalues --- 0.37682 0.37814 0.40501 0.48007 0.51435 Eigenvalues --- 0.55250 0.59784 0.70190 Eigenvalue 1 is 7.73D-05 Eigenvector: D20 D16 D19 D15 D14 1 0.50604 -0.50312 0.49586 -0.49334 0.02085 D21 D13 A11 D22 D18 1 0.01215 0.01195 0.01137 0.01124 0.00955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.08005919D-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: 1.07356 0.64478 -1.31233 0.59399 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156358 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74022 -0.00002 -0.00009 0.00001 -0.00008 2.74014 R2 2.85788 0.00000 0.00003 -0.00001 0.00001 2.85789 R3 2.06743 -0.00002 0.00003 -0.00004 -0.00001 2.06741 R4 2.06649 0.00000 -0.00007 0.00002 -0.00004 2.06645 R5 2.59996 0.00001 0.00005 0.00004 0.00009 2.60004 R6 2.46044 0.00003 0.00005 -0.00002 0.00003 2.46047 R7 2.61211 -0.00005 -0.00005 -0.00007 -0.00012 2.61199 R8 2.49324 0.00003 -0.00002 -0.00003 -0.00005 2.49319 R9 2.61264 -0.00001 0.00020 -0.00005 0.00015 2.61280 R10 2.05768 0.00001 -0.00001 0.00002 0.00001 2.05769 R11 2.75254 0.00002 0.00011 -0.00002 0.00008 2.75262 R12 2.74294 0.00001 0.00006 -0.00004 0.00003 2.74297 R13 2.06024 0.00000 0.00000 -0.00000 0.00000 2.06024 R14 2.06183 -0.00001 -0.00001 -0.00001 -0.00001 2.06181 R15 2.07710 0.00000 -0.00002 0.00001 -0.00001 2.07708 R16 2.06016 -0.00001 -0.00001 -0.00003 -0.00003 2.06013 R17 2.07827 0.00000 -0.00001 0.00001 0.00000 2.07827 R18 2.06025 0.00000 0.00001 0.00002 0.00003 2.06028 R19 1.82889 0.00001 0.00006 -0.00003 0.00003 1.82892 R20 2.06405 -0.00001 -0.00001 -0.00001 -0.00002 2.06403 R21 2.06312 -0.00002 -0.00001 -0.00003 -0.00004 2.06308 R22 2.06273 -0.00001 -0.00002 -0.00000 -0.00002 2.06271 A1 1.88893 0.00000 0.00007 0.00001 0.00008 1.88900 A2 1.88645 0.00000 0.00004 -0.00002 0.00002 1.88647 A3 1.90935 -0.00001 -0.00003 -0.00001 -0.00004 1.90931 A4 1.94400 0.00000 -0.00007 0.00001 -0.00006 1.94394 A5 1.94042 0.00000 0.00005 0.00000 0.00005 1.94047 A6 1.89377 0.00000 -0.00006 0.00001 -0.00005 1.89373 A7 2.00597 -0.00000 -0.00019 0.00002 -0.00017 2.00580 A8 2.16554 0.00003 -0.00032 0.00017 -0.00014 2.16540 A9 1.97070 -0.00001 0.00022 -0.00016 0.00006 1.97075 A10 2.14694 -0.00002 0.00009 -0.00001 0.00009 2.14703 A11 3.03759 0.00005 0.00084 0.00024 0.00107 3.03867 A12 2.22326 0.00002 0.00000 0.00010 0.00010 2.22336 A13 2.08572 -0.00001 0.00004 -0.00006 -0.00002 2.08570 A14 1.97401 -0.00001 -0.00005 -0.00003 -0.00008 1.97393 A15 2.04617 -0.00001 -0.00022 -0.00002 -0.00024 2.04593 A16 2.05410 0.00002 -0.00000 0.00007 0.00007 2.05417 A17 2.01718 -0.00001 -0.00010 -0.00008 -0.00018 2.01700 A18 1.91381 0.00001 -0.00001 0.00003 0.00002 1.91383 A19 1.91322 -0.00001 -0.00008 -0.00001 -0.00009 1.91313 A20 1.96108 0.00000 -0.00001 -0.00001 -0.00002 1.96106 A21 1.89168 0.00000 0.00001 0.00000 0.00001 1.89169 A22 1.89142 -0.00000 0.00006 0.00000 0.00006 1.89149 A23 1.89121 0.00000 0.00003 -0.00001 0.00002 1.89122 A24 1.91396 -0.00000 -0.00005 -0.00002 -0.00007 1.91389 A25 1.95753 0.00000 0.00001 0.00003 0.00004 1.95756 A26 1.90732 0.00001 -0.00000 0.00002 0.00002 1.90734 A27 1.88790 0.00000 0.00004 0.00002 0.00006 1.88796 A28 1.89979 -0.00000 0.00001 -0.00001 -0.00000 1.89978 A29 1.89644 -0.00001 -0.00001 -0.00003 -0.00005 1.89639 A30 1.87893 -0.00001 0.00016 -0.00010 0.00006 1.87900 A31 1.91418 0.00000 -0.00001 0.00001 -0.00000 1.91418 A32 1.93722 0.00000 0.00008 -0.00001 0.00006 1.93728 A33 1.93518 -0.00000 -0.00004 0.00000 -0.00003 1.93515 A34 1.88976 -0.00000 0.00001 0.00002 0.00003 1.88979 A35 1.89064 -0.00000 -0.00002 -0.00002 -0.00005 1.89059 A36 1.89566 -0.00000 -0.00001 -0.00000 -0.00001 1.89564 D1 3.09480 -0.00001 -0.00172 -0.00123 -0.00295 3.09185 D2 -1.08082 -0.00001 -0.00174 -0.00122 -0.00296 -1.08379 D3 0.97809 -0.00001 -0.00180 -0.00123 -0.00303 0.97506 D4 3.12896 0.00000 -0.00043 -0.00034 -0.00078 3.12818 D5 -1.06685 0.00000 -0.00038 -0.00032 -0.00070 -1.06755 D6 1.04176 0.00000 -0.00037 -0.00032 -0.00070 1.04107 D7 1.05757 -0.00000 -0.00048 -0.00033 -0.00081 1.05676 D8 -3.13824 -0.00000 -0.00043 -0.00030 -0.00073 -3.13897 D9 -1.02962 -0.00000 -0.00042 -0.00031 -0.00073 -1.03035 D10 -1.05685 -0.00001 -0.00040 -0.00035 -0.00074 -1.05760 D11 1.03053 -0.00000 -0.00035 -0.00032 -0.00067 1.02986 D12 3.13914 -0.00001 -0.00034 -0.00033 -0.00066 3.13848 D13 1.76726 0.00001 0.00374 -0.00162 0.00213 1.76939 D14 -1.37723 -0.00000 0.00387 -0.00193 0.00194 -1.37529 D15 2.31822 -0.00000 -0.00785 -0.00019 -0.00804 2.31018 D16 -0.82018 0.00002 -0.00799 0.00016 -0.00783 -0.82801 D17 -0.39256 0.00001 -0.00270 0.00139 -0.00130 -0.39386 D18 2.74617 -0.00000 -0.00257 0.00108 -0.00149 2.74468 D19 2.23698 0.00002 0.00729 0.00030 0.00758 2.24456 D20 -0.88168 -0.00000 0.00758 0.00012 0.00770 -0.87398 D21 2.66076 -0.00001 -0.00021 -0.00025 -0.00046 2.66030 D22 0.13118 -0.00001 0.00035 -0.00017 0.00018 0.13136 D23 -0.50253 0.00000 -0.00049 -0.00009 -0.00058 -0.50310 D24 -3.03211 0.00001 0.00007 -0.00000 0.00007 -3.03204 D25 0.67881 0.00000 0.00066 0.00036 0.00102 0.67983 D26 2.75353 0.00000 0.00062 0.00037 0.00099 2.75452 D27 -1.42576 -0.00000 0.00060 0.00035 0.00094 -1.42482 D28 -3.06197 0.00001 0.00014 0.00033 0.00047 -3.06149 D29 -0.98725 0.00001 0.00010 0.00035 0.00045 -0.98680 D30 1.11664 0.00001 0.00008 0.00032 0.00039 1.11704 D31 -0.86389 0.00001 0.00097 0.00124 0.00221 -0.86168 D32 1.23401 0.00001 0.00100 0.00127 0.00227 1.23627 D33 -2.94503 0.00001 0.00099 0.00126 0.00225 -2.94279 D34 2.87971 0.00001 0.00157 0.00131 0.00287 2.88258 D35 -1.30558 0.00002 0.00160 0.00133 0.00293 -1.30265 D36 0.79857 0.00002 0.00159 0.00132 0.00291 0.80148 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005767 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-2.012617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704114 0.705396 -0.186311 2 8 0 1.280631 -0.503149 0.370114 3 6 0 2.366168 -0.996911 -0.316082 4 6 0 3.602118 -0.834543 0.059861 5 6 0 4.871231 -0.802945 0.419045 6 7 0 5.854115 0.051555 -0.045111 7 6 0 6.961019 0.345448 0.854972 8 1 0 7.239871 -0.556640 1.400028 9 1 0 7.824284 0.679073 0.277138 10 1 0 6.709868 1.127713 1.585114 11 6 0 5.445974 1.141319 -0.912711 12 1 0 4.810744 0.756529 -1.710767 13 1 0 4.883969 1.915391 -0.370065 14 1 0 6.330519 1.599007 -1.356283 15 1 0 5.240716 -1.523928 1.146596 16 8 0 2.010960 -1.694005 -1.455546 17 1 0 1.096500 -1.990991 -1.344915 18 6 0 -0.510659 1.072372 0.636367 19 1 0 -0.956487 1.989444 0.244966 20 1 0 -1.262940 0.282168 0.597195 21 1 0 -0.237315 1.241750 1.679462 22 1 0 1.463401 1.492167 -0.149263 23 1 0 0.435338 0.531473 -1.231916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450021 0.000000 3 C 2.382669 1.375884 0.000000 4 C 3.290963 2.365455 1.302025 0.000000 5 C 4.472852 3.603426 2.617895 1.319340 0.000000 6 N 5.193261 4.625675 3.652189 2.422330 1.382633 7 C 6.353163 5.763854 4.928078 3.647848 2.424057 8 H 6.842903 6.047820 5.185735 3.886711 2.575548 9 H 7.135285 6.650239 5.740371 4.490537 3.307119 10 H 6.275777 5.797633 5.195796 3.979315 2.909938 11 C 4.816941 4.658326 3.796472 2.872235 2.425709 12 H 4.380752 4.287022 3.315969 2.669722 2.640402 13 H 4.355346 4.402414 3.850161 3.064330 2.830585 14 H 5.815824 5.735929 4.851483 3.920690 3.324258 15 H 5.227550 4.162594 3.268057 2.083566 1.088883 16 O 3.012629 2.298816 1.382206 2.359432 3.534010 17 H 2.960884 2.277917 1.912786 3.096593 4.332621 18 C 1.512331 2.400391 3.669500 4.569860 5.703401 19 H 2.142983 3.351623 4.502569 5.365635 6.464521 20 H 2.159237 2.671712 3.954813 5.020414 6.231955 21 H 2.157562 2.657673 3.971388 4.655679 5.645057 22 H 1.094028 2.069890 2.652985 3.167242 4.147748 23 H 1.093518 2.086017 2.627321 3.682823 4.917672 6 7 8 9 10 6 N 0.000000 7 C 1.456625 0.000000 8 H 2.092521 1.090233 0.000000 9 H 2.092650 1.091065 1.769013 0.000000 10 H 2.132618 1.099146 1.775445 1.775951 0.000000 11 C 1.451515 2.460380 3.383769 2.699216 2.799418 12 H 2.088067 3.372786 4.159581 3.610981 3.821947 13 H 2.126186 2.877424 3.846354 3.254658 2.788739 14 H 2.083445 2.618890 3.615382 2.397014 3.002972 15 H 2.068471 2.557158 2.235284 3.504853 3.062989 16 O 4.450410 5.831033 6.065427 6.513710 6.267969 17 H 5.338201 6.685135 6.879904 7.417774 7.058419 18 C 6.482040 7.510139 7.956606 8.351946 7.282802 19 H 7.086879 8.109360 8.660080 8.878065 7.830170 20 H 7.149701 8.228241 8.581721 9.101517 8.078155 21 H 6.441758 7.300627 7.695492 8.201981 6.948759 22 H 4.622184 5.705020 6.321829 6.426801 5.537717 23 H 5.567942 6.853774 7.376503 7.542914 6.903687 11 12 13 14 15 11 C 0.000000 12 H 1.090171 0.000000 13 H 1.099774 1.773642 0.000000 14 H 1.090255 1.773456 1.779110 0.000000 15 H 3.374377 3.681017 3.775771 4.147867 0.000000 16 O 4.486987 3.729483 4.739219 5.432529 4.151071 17 H 5.377368 4.634471 5.527665 6.346903 4.858014 18 C 6.155151 5.824614 5.552081 7.144909 6.330831 19 H 6.561329 6.213366 5.873216 7.471070 7.180671 20 H 6.930186 6.514702 6.433312 7.950520 6.772102 21 H 6.247337 6.100163 5.557149 7.244296 6.159687 22 H 4.070238 3.766187 3.453717 5.015691 5.004417 23 H 5.057695 4.407281 4.737968 5.992350 5.742269 16 17 18 19 20 16 O 0.000000 17 H 0.967821 0.000000 18 C 4.288066 3.986557 0.000000 19 H 5.026458 4.752509 1.092235 0.000000 20 H 4.340211 3.808675 1.091734 1.769964 0.000000 21 H 4.847853 4.623477 1.091537 1.770321 1.773135 22 H 3.486817 3.700891 2.165723 2.501711 3.074774 23 H 2.735937 2.610121 2.162860 2.498807 2.508376 21 22 23 21 H 0.000000 22 H 2.509856 0.000000 23 H 3.071332 1.775384 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510012 -0.742657 -0.356331 2 8 0 1.936438 0.176487 0.607384 3 6 0 0.881162 0.924453 0.138345 4 6 0 -0.368438 0.664370 0.395492 5 6 0 -1.648498 0.532378 0.686498 6 7 0 -2.630386 -0.052615 -0.091545 7 6 0 -3.769561 -0.638106 0.602168 8 1 0 -4.050362 -0.005760 1.444721 9 1 0 -4.619751 -0.701804 -0.078672 10 1 0 -3.554288 -1.646633 0.982500 11 6 0 -2.213402 -0.738485 -1.300926 12 1 0 -1.547291 -0.095220 -1.876234 13 1 0 -1.681479 -1.676211 -1.083602 14 1 0 -3.091102 -0.967528 -1.905772 15 1 0 -2.028566 0.930139 1.626179 16 8 0 1.283246 1.994331 -0.638946 17 1 0 2.198585 2.201442 -0.402438 18 6 0 3.692275 -1.429227 0.290215 19 1 0 4.134901 -2.138710 -0.412419 20 1 0 4.458360 -0.704882 0.573626 21 1 0 3.383729 -1.977081 1.182464 22 1 0 1.737049 -1.462828 -0.640546 23 1 0 2.814147 -0.189521 -1.249261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3522404 0.5644251 0.5162129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3673227094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.63D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.96D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000023 -0.000008 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. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1199 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1522 11. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -479.849355162 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002783 0.000031482 0.000019514 2 8 0.000007848 -0.000015051 -0.000020515 3 6 -0.000029405 0.000022034 0.000004996 4 6 -0.000008460 -0.000039709 -0.000009508 5 6 0.000036578 0.000027997 -0.000033422 6 7 -0.000020793 -0.000012646 0.000020136 7 6 -0.000010983 -0.000000146 -0.000001988 8 1 0.000005139 -0.000000278 0.000000227 9 1 -0.000003794 0.000002185 0.000001281 10 1 -0.000000012 0.000001741 0.000005456 11 6 0.000007708 -0.000012819 -0.000003971 12 1 -0.000001780 0.000003846 0.000007146 13 1 0.000006056 0.000007490 0.000003039 14 1 0.000000434 -0.000000153 -0.000007920 15 1 0.000000306 -0.000004055 0.000006238 16 8 0.000018358 -0.000004831 0.000024779 17 1 0.000004602 0.000009195 0.000000649 18 6 -0.000005676 -0.000006404 -0.000005145 19 1 0.000001075 0.000000800 0.000001395 20 1 0.000003156 0.000001616 -0.000001401 21 1 -0.000000310 -0.000000362 -0.000001011 22 1 -0.000007135 -0.000005699 -0.000001661 23 1 -0.000005695 -0.000006236 -0.000008314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039709 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039660 RMS 0.000009435 Search for a local minimum. Step number 42 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.83D-07 DEPred=-2.01D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.82D-02 DXMaxT set to 9.25D-01 ITU= 0 0 1 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00008 0.00140 0.00263 0.00358 0.00485 Eigenvalues --- 0.00625 0.01057 0.01263 0.02364 0.02997 Eigenvalues --- 0.05402 0.05513 0.05675 0.05802 0.05838 Eigenvalues --- 0.07244 0.07278 0.07290 0.07621 0.07691 Eigenvalues --- 0.08970 0.11168 0.13963 0.14583 0.15724 Eigenvalues --- 0.15880 0.15971 0.16000 0.16018 0.16026 Eigenvalues --- 0.16046 0.16134 0.16265 0.16365 0.21244 Eigenvalues --- 0.21419 0.21956 0.22045 0.23954 0.26620 Eigenvalues --- 0.27111 0.30831 0.32652 0.34206 0.34279 Eigenvalues --- 0.34564 0.34580 0.34614 0.34618 0.34665 Eigenvalues --- 0.34765 0.35012 0.35077 0.35527 0.36895 Eigenvalues --- 0.37657 0.37792 0.40166 0.48603 0.51425 Eigenvalues --- 0.55416 0.59930 0.70435 Eigenvalue 1 is 7.53D-05 Eigenvector: D20 D16 D15 D19 D14 1 0.50701 -0.50391 -0.49438 0.49296 0.02133 A11 D22 D13 D21 D1 1 0.01584 0.01516 0.01266 0.01185 0.00727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.55227285D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70191 -2.00000 -0.86349 2.13982 -0.97823 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00285903 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74014 0.00001 0.00001 0.00002 0.00004 2.74018 R2 2.85789 -0.00000 -0.00002 0.00001 -0.00000 2.85789 R3 2.06741 -0.00001 -0.00009 0.00005 -0.00004 2.06738 R4 2.06645 0.00001 0.00005 0.00001 0.00006 2.06651 R5 2.60004 -0.00000 0.00006 -0.00001 0.00006 2.60010 R6 2.46047 0.00000 -0.00003 0.00003 -0.00001 2.46047 R7 2.61199 -0.00003 -0.00011 0.00005 -0.00006 2.61193 R8 2.49319 0.00002 -0.00002 0.00006 0.00004 2.49323 R9 2.61280 -0.00003 -0.00012 0.00005 -0.00007 2.61273 R10 2.05769 0.00001 0.00003 -0.00000 0.00003 2.05772 R11 2.75262 -0.00000 -0.00006 0.00004 -0.00002 2.75260 R12 2.74297 -0.00000 -0.00007 0.00004 -0.00003 2.74294 R13 2.06024 0.00000 -0.00000 0.00001 0.00001 2.06025 R14 2.06181 -0.00000 -0.00001 0.00000 -0.00000 2.06181 R15 2.07708 0.00000 0.00001 0.00000 0.00002 2.07710 R16 2.06013 -0.00001 -0.00004 0.00000 -0.00004 2.06008 R17 2.07827 0.00000 0.00002 0.00000 0.00002 2.07829 R18 2.06028 0.00000 0.00003 0.00001 0.00003 2.06032 R19 1.82892 -0.00001 -0.00006 0.00007 0.00001 1.82892 R20 2.06403 -0.00000 -0.00002 0.00003 0.00000 2.06403 R21 2.06308 -0.00000 -0.00005 0.00004 -0.00000 2.06307 R22 2.06271 -0.00000 -0.00001 0.00002 0.00001 2.06272 A1 1.88900 -0.00000 0.00001 -0.00001 0.00000 1.88901 A2 1.88647 0.00000 -0.00002 0.00008 0.00006 1.88653 A3 1.90931 -0.00000 -0.00003 -0.00008 -0.00011 1.90920 A4 1.94394 0.00000 0.00003 0.00002 0.00005 1.94400 A5 1.94047 -0.00000 -0.00002 -0.00002 -0.00004 1.94043 A6 1.89373 0.00000 0.00003 -0.00000 0.00003 1.89375 A7 2.00580 0.00004 0.00007 -0.00004 0.00003 2.00583 A8 2.16540 0.00003 0.00034 -0.00008 0.00026 2.16566 A9 1.97075 0.00000 -0.00031 0.00009 -0.00022 1.97053 A10 2.14703 -0.00003 -0.00003 -0.00001 -0.00004 2.14699 A11 3.03867 0.00002 0.00008 0.00035 0.00043 3.03910 A12 2.22336 0.00002 0.00017 0.00001 0.00017 2.22353 A13 2.08570 -0.00001 -0.00010 0.00001 -0.00009 2.08562 A14 1.97393 -0.00001 -0.00006 -0.00003 -0.00009 1.97384 A15 2.04593 -0.00000 0.00003 -0.00003 0.00000 2.04593 A16 2.05417 0.00001 0.00016 0.00007 0.00022 2.05439 A17 2.01700 -0.00001 -0.00011 -0.00000 -0.00011 2.01689 A18 1.91383 0.00001 0.00006 0.00001 0.00007 1.91390 A19 1.91313 -0.00000 -0.00001 -0.00004 -0.00005 1.91309 A20 1.96106 0.00000 -0.00002 0.00001 -0.00001 1.96105 A21 1.89169 -0.00000 0.00000 -0.00001 -0.00000 1.89168 A22 1.89149 -0.00000 -0.00001 0.00003 0.00002 1.89151 A23 1.89122 -0.00000 -0.00002 -0.00001 -0.00003 1.89119 A24 1.91389 0.00000 -0.00002 -0.00002 -0.00004 1.91386 A25 1.95756 0.00000 0.00003 -0.00002 0.00001 1.95758 A26 1.90734 0.00000 0.00004 0.00002 0.00006 1.90740 A27 1.88796 -0.00000 0.00002 0.00002 0.00003 1.88799 A28 1.89978 -0.00000 -0.00002 0.00002 0.00001 1.89979 A29 1.89639 -0.00000 -0.00006 -0.00001 -0.00007 1.89632 A30 1.87900 -0.00001 -0.00018 0.00004 -0.00014 1.87885 A31 1.91418 0.00000 0.00002 -0.00001 0.00001 1.91419 A32 1.93728 -0.00000 -0.00003 0.00004 0.00002 1.93730 A33 1.93515 -0.00000 0.00001 -0.00004 -0.00003 1.93511 A34 1.88979 0.00000 0.00003 -0.00000 0.00003 1.88982 A35 1.89059 -0.00000 -0.00003 0.00001 -0.00002 1.89057 A36 1.89564 0.00000 0.00000 -0.00000 -0.00000 1.89564 D1 3.09185 -0.00001 -0.00171 0.00022 -0.00149 3.09036 D2 -1.08379 -0.00000 -0.00168 0.00029 -0.00139 -1.08518 D3 0.97506 0.00000 -0.00167 0.00029 -0.00138 0.97368 D4 3.12818 0.00000 -0.00046 0.00014 -0.00033 3.12786 D5 -1.06755 0.00000 -0.00043 0.00016 -0.00027 -1.06782 D6 1.04107 0.00000 -0.00044 0.00015 -0.00028 1.04079 D7 1.05676 -0.00000 -0.00046 0.00003 -0.00043 1.05633 D8 -3.13897 -0.00000 -0.00042 0.00005 -0.00037 -3.13935 D9 -1.03035 -0.00000 -0.00044 0.00005 -0.00039 -1.03074 D10 -1.05760 -0.00000 -0.00051 0.00003 -0.00048 -1.05807 D11 1.02986 -0.00000 -0.00047 0.00005 -0.00042 1.02944 D12 3.13848 -0.00000 -0.00048 0.00004 -0.00044 3.13804 D13 1.76939 0.00000 -0.00347 -0.00028 -0.00375 1.76564 D14 -1.37529 -0.00001 -0.00403 -0.00012 -0.00414 -1.37944 D15 2.31018 -0.00000 0.00303 -0.00010 0.00293 2.31312 D16 -0.82801 0.00001 0.00365 -0.00028 0.00337 -0.82465 D17 -0.39386 0.00001 0.00293 0.00018 0.00312 -0.39075 D18 2.74468 -0.00000 0.00238 0.00035 0.00273 2.74741 D19 2.24456 0.00000 -0.00266 0.00008 -0.00258 2.24198 D20 -0.87398 -0.00000 -0.00311 0.00052 -0.00258 -0.87656 D21 2.66030 -0.00000 -0.00036 0.00041 0.00004 2.66034 D22 0.13136 -0.00000 -0.00046 0.00035 -0.00011 0.13125 D23 -0.50310 0.00000 0.00006 -0.00001 0.00005 -0.50306 D24 -3.03204 0.00000 -0.00004 -0.00007 -0.00011 -3.03215 D25 0.67983 0.00000 0.00031 0.00021 0.00053 0.68036 D26 2.75452 0.00000 0.00034 0.00019 0.00054 2.75506 D27 -1.42482 -0.00000 0.00030 0.00016 0.00046 -1.42436 D28 -3.06149 0.00001 0.00050 0.00030 0.00079 -3.06070 D29 -0.98680 0.00001 0.00053 0.00028 0.00080 -0.98600 D30 1.11704 0.00000 0.00048 0.00025 0.00073 1.11777 D31 -0.86168 0.00001 0.00208 0.00071 0.00280 -0.85888 D32 1.23627 0.00001 0.00212 0.00071 0.00282 1.23910 D33 -2.94279 0.00001 0.00209 0.00069 0.00278 -2.94001 D34 2.88258 0.00001 0.00194 0.00066 0.00261 2.88519 D35 -1.30265 0.00001 0.00198 0.00066 0.00263 -1.30001 D36 0.80148 0.00001 0.00195 0.00064 0.00259 0.80407 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011290 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-3.171924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706408 0.706400 -0.184756 2 8 0 1.280033 -0.504427 0.369748 3 6 0 2.365926 -0.998370 -0.315813 4 6 0 3.601820 -0.835686 0.060169 5 6 0 4.870974 -0.803148 0.419202 6 7 0 5.853401 0.051661 -0.045243 7 6 0 6.960177 0.346387 0.854706 8 1 0 7.239896 -0.555480 1.399692 9 1 0 7.823058 0.680767 0.276741 10 1 0 6.708493 1.128443 1.584900 11 6 0 5.445042 1.140918 -0.913351 12 1 0 4.807809 0.755986 -1.709712 13 1 0 4.885098 1.916395 -0.370560 14 1 0 6.329320 1.596982 -1.359168 15 1 0 5.240916 -1.523659 1.147010 16 8 0 2.010934 -1.696572 -1.454630 17 1 0 1.095621 -1.991231 -1.344812 18 6 0 -0.510357 1.072230 0.635480 19 1 0 -0.953886 1.991119 0.245728 20 1 0 -1.263481 0.283082 0.591568 21 1 0 -0.239873 1.237928 1.679916 22 1 0 1.466396 1.492245 -0.143288 23 1 0 0.440413 0.535724 -1.231639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450041 0.000000 3 C 2.382733 1.375913 0.000000 4 C 3.289594 2.365643 1.302022 0.000000 5 C 4.470694 3.603684 2.617942 1.319361 0.000000 6 N 5.190345 4.625705 3.652157 2.422419 1.382595 7 C 6.349780 5.763948 4.928044 3.647896 2.424017 8 H 6.840269 6.048418 5.186009 3.886957 2.575751 9 H 7.131644 6.650152 5.740288 4.490589 3.307128 10 H 6.271748 5.797503 5.195568 3.979199 2.909703 11 C 4.813970 4.658412 3.796651 2.872660 2.425828 12 H 4.376007 4.284624 3.314139 2.668391 2.639538 13 H 4.354315 4.405103 3.852931 3.066966 2.831931 14 H 5.812875 5.735884 4.851075 3.920670 3.324153 15 H 5.225756 4.163120 3.268232 2.083546 1.088899 16 O 3.014737 2.298648 1.382176 2.359376 3.534017 17 H 2.962166 2.276908 1.912665 3.096819 4.333195 18 C 1.512329 2.400407 3.669516 4.569587 5.702854 19 H 2.142988 3.351645 4.502614 5.364673 6.462740 20 H 2.159245 2.671860 3.954498 5.020476 6.232266 21 H 2.157539 2.657528 3.971669 4.656400 5.645896 22 H 1.094009 2.069936 2.653693 3.165548 4.144439 23 H 1.093548 2.085980 2.626744 3.680221 4.914033 6 7 8 9 10 6 N 0.000000 7 C 1.456614 0.000000 8 H 2.092565 1.090237 0.000000 9 H 2.092606 1.091063 1.769012 0.000000 10 H 2.132606 1.099154 1.775468 1.775936 0.000000 11 C 1.451499 2.460272 3.383702 2.698708 2.799594 12 H 2.088011 3.372935 4.159734 3.611562 3.821752 13 H 2.126187 2.876135 3.845651 3.252290 2.787375 14 H 2.083487 2.619772 3.615737 2.397271 3.005136 15 H 2.068391 2.557024 2.235429 3.504900 3.062544 16 O 4.450532 5.831098 6.065582 6.513845 6.267895 17 H 5.338423 6.685458 6.880829 7.418047 7.058322 18 C 6.480923 7.508913 7.956123 8.350314 7.281233 19 H 7.084159 8.106071 8.657648 8.874274 7.826215 20 H 7.149062 8.228110 8.582755 9.100685 8.077977 21 H 6.442933 7.301817 7.696868 8.203060 6.949878 22 H 4.618517 5.700053 6.317220 6.421999 5.531597 23 H 5.562579 6.848065 7.372082 7.536557 6.897321 11 12 13 14 15 11 C 0.000000 12 H 1.090150 0.000000 13 H 1.099784 1.773654 0.000000 14 H 1.090273 1.773456 1.779086 0.000000 15 H 3.374423 3.680384 3.776718 4.147766 0.000000 16 O 4.487474 3.728622 4.742315 5.431856 4.151049 17 H 5.377172 4.632570 5.529815 6.345635 4.859143 18 C 6.153891 5.820896 5.552987 7.143890 6.330675 19 H 6.558398 6.208577 5.871893 7.468341 7.179244 20 H 6.928560 6.509999 6.434161 7.948731 6.773478 21 H 6.249216 6.099257 5.561483 7.247016 6.160308 22 H 4.067683 3.763084 3.452402 5.013717 5.000755 23 H 5.051126 4.399002 4.733174 5.985127 5.739674 16 17 18 19 20 16 O 0.000000 17 H 0.967824 0.000000 18 C 4.288559 3.985664 0.000000 19 H 5.027966 4.752832 1.092238 0.000000 20 H 4.339095 3.806235 1.091732 1.769985 0.000000 21 H 4.847969 4.621687 1.091542 1.770313 1.773135 22 H 3.490658 3.703477 2.165744 2.501595 3.074788 23 H 2.738504 2.612969 2.162854 2.498972 2.508220 21 22 23 21 H 0.000000 22 H 2.510001 0.000000 23 H 3.071324 1.775410 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507384 -0.745192 -0.355174 2 8 0 1.937055 0.177702 0.606913 3 6 0 0.881462 0.925323 0.137953 4 6 0 -0.368096 0.665362 0.395412 5 6 0 -1.648192 0.533025 0.686199 6 7 0 -2.629802 -0.052735 -0.091550 7 6 0 -3.768863 -0.638125 0.602411 8 1 0 -4.050334 -0.005103 1.444239 9 1 0 -4.618773 -0.702989 -0.078664 10 1 0 -3.553162 -1.646170 0.983801 11 6 0 -2.212830 -0.739143 -1.300611 12 1 0 -1.544742 -0.097088 -1.874937 13 1 0 -1.683109 -1.678043 -1.082923 14 1 0 -3.090274 -0.966269 -1.906582 15 1 0 -2.028556 0.931202 1.625602 16 8 0 1.283394 1.995195 -0.639373 17 1 0 2.199633 2.200526 -0.404792 18 6 0 3.691708 -1.429399 0.290096 19 1 0 4.131763 -2.141852 -0.411150 20 1 0 4.458910 -0.704096 0.567970 21 1 0 3.386067 -1.973561 1.185604 22 1 0 1.733453 -1.466324 -0.634199 23 1 0 2.808698 -0.195374 -1.251142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505924 0.5646825 0.5163173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3779495878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.64D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.95D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000308 -0.000031 0.000049 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. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1354 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1681 565. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -479.849355289 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003626 0.000006022 0.000000146 2 8 0.000008517 -0.000002773 -0.000012128 3 6 -0.000016776 0.000001802 0.000009185 4 6 0.000010270 -0.000006048 -0.000005565 5 6 -0.000000976 0.000002749 -0.000007990 6 7 -0.000003433 -0.000002826 0.000003993 7 6 -0.000003923 -0.000000324 -0.000002598 8 1 0.000000528 0.000000151 -0.000000653 9 1 -0.000000393 0.000000797 0.000000904 10 1 -0.000000084 -0.000000129 0.000001285 11 6 0.000000625 -0.000002157 0.000000594 12 1 0.000001493 0.000000570 0.000002025 13 1 0.000000636 0.000000858 0.000000462 14 1 0.000000513 -0.000000464 -0.000000167 15 1 -0.000001069 0.000001648 0.000003002 16 8 -0.000006498 0.000000096 0.000009272 17 1 0.000014570 0.000006102 -0.000001041 18 6 -0.000000516 -0.000001006 0.000000879 19 1 0.000000910 -0.000001469 0.000000332 20 1 0.000002936 0.000002032 -0.000001280 21 1 -0.000001152 0.000000230 -0.000001588 22 1 -0.000001616 -0.000004257 0.000002016 23 1 -0.000000936 -0.000001604 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016776 RMS 0.000004523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015595 RMS 0.000003359 Search for a local minimum. Step number 43 out of a maximum of 104 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.28D-07 DEPred=-3.17D-08 R= 4.02D+00 Trust test= 4.02D+00 RLast= 1.17D-02 DXMaxT set to 9.25D-01 ITU= 0 0 0 1 1 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00008 0.00115 0.00268 0.00341 0.00439 Eigenvalues --- 0.00625 0.01044 0.01280 0.02371 0.02991 Eigenvalues --- 0.05418 0.05481 0.05676 0.05793 0.05837 Eigenvalues --- 0.07179 0.07261 0.07289 0.07617 0.07669 Eigenvalues --- 0.09067 0.11157 0.13974 0.14576 0.15754 Eigenvalues --- 0.15846 0.15955 0.15997 0.16016 0.16026 Eigenvalues --- 0.16049 0.16137 0.16245 0.16369 0.21270 Eigenvalues --- 0.21369 0.21949 0.22035 0.23836 0.25412 Eigenvalues --- 0.26945 0.30800 0.32693 0.34203 0.34270 Eigenvalues --- 0.34547 0.34580 0.34612 0.34619 0.34669 Eigenvalues --- 0.34797 0.35013 0.35094 0.35530 0.36494 Eigenvalues --- 0.37665 0.37807 0.39093 0.48413 0.51583 Eigenvalues --- 0.55063 0.58831 0.70724 Eigenvalue 1 is 7.80D-05 Eigenvector: D20 D16 D19 D15 D14 1 0.50554 -0.50378 0.49543 -0.49394 0.02021 D22 D13 A11 D21 D3 1 0.01225 0.01125 0.01092 0.01001 -0.00620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.09052226D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13477 -0.22848 0.18644 -0.09573 0.00300 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016328 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74018 0.00000 0.00001 -0.00002 -0.00000 2.74018 R2 2.85789 -0.00000 -0.00000 -0.00001 -0.00001 2.85788 R3 2.06738 -0.00000 0.00000 -0.00002 -0.00002 2.06736 R4 2.06651 0.00000 0.00000 -0.00001 -0.00000 2.06650 R5 2.60010 -0.00001 0.00000 -0.00003 -0.00003 2.60007 R6 2.46047 0.00000 -0.00000 0.00001 0.00001 2.46048 R7 2.61193 -0.00001 -0.00001 -0.00003 -0.00004 2.61190 R8 2.49323 -0.00001 -0.00001 -0.00001 -0.00001 2.49322 R9 2.61273 -0.00001 0.00001 -0.00002 -0.00001 2.61271 R10 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R11 2.75260 -0.00000 0.00000 -0.00002 -0.00001 2.75259 R12 2.74294 -0.00000 -0.00000 -0.00001 -0.00001 2.74293 R13 2.06025 -0.00000 0.00000 -0.00000 -0.00000 2.06025 R14 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 R15 2.07710 0.00000 0.00000 -0.00000 0.00000 2.07710 R16 2.06008 -0.00000 -0.00000 -0.00001 -0.00001 2.06008 R17 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 R18 2.06032 0.00000 0.00000 -0.00000 0.00000 2.06032 R19 1.82892 -0.00002 0.00000 -0.00004 -0.00004 1.82889 R20 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06402 R21 2.06307 -0.00000 0.00000 -0.00002 -0.00002 2.06306 R22 2.06272 -0.00000 0.00000 -0.00002 -0.00001 2.06270 A1 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88900 A2 1.88653 -0.00000 -0.00000 -0.00002 -0.00002 1.88651 A3 1.90920 0.00000 -0.00000 -0.00001 -0.00002 1.90919 A4 1.94400 0.00000 -0.00000 0.00000 0.00000 1.94400 A5 1.94043 -0.00000 0.00000 0.00001 0.00001 1.94044 A6 1.89375 0.00000 -0.00000 0.00002 0.00002 1.89378 A7 2.00583 0.00001 -0.00000 0.00004 0.00004 2.00587 A8 2.16566 0.00001 0.00001 0.00004 0.00005 2.16571 A9 1.97053 -0.00000 -0.00001 -0.00001 -0.00002 1.97052 A10 2.14699 -0.00001 -0.00000 -0.00003 -0.00004 2.14695 A11 3.03910 0.00000 0.00016 -0.00004 0.00012 3.03922 A12 2.22353 0.00000 0.00001 0.00001 0.00002 2.22355 A13 2.08562 -0.00000 -0.00001 -0.00001 -0.00002 2.08560 A14 1.97384 -0.00000 -0.00000 -0.00000 -0.00001 1.97383 A15 2.04593 0.00000 -0.00002 0.00001 -0.00001 2.04592 A16 2.05439 0.00000 0.00000 0.00001 0.00002 2.05441 A17 2.01689 -0.00000 -0.00002 -0.00000 -0.00002 2.01686 A18 1.91390 -0.00000 0.00000 -0.00000 0.00000 1.91391 A19 1.91309 0.00000 -0.00001 0.00000 -0.00000 1.91308 A20 1.96105 0.00000 -0.00000 0.00001 0.00001 1.96105 A21 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A22 1.89151 -0.00000 0.00001 -0.00000 0.00000 1.89151 A23 1.89119 -0.00000 -0.00000 -0.00000 -0.00000 1.89119 A24 1.91386 -0.00000 -0.00001 0.00000 -0.00001 1.91385 A25 1.95758 0.00000 0.00001 0.00001 0.00001 1.95759 A26 1.90740 -0.00000 0.00000 -0.00000 -0.00000 1.90740 A27 1.88799 0.00000 0.00001 0.00000 0.00001 1.88800 A28 1.89979 0.00000 -0.00000 -0.00000 -0.00001 1.89978 A29 1.89632 -0.00000 -0.00001 -0.00000 -0.00001 1.89631 A30 1.87885 -0.00000 -0.00001 0.00000 -0.00001 1.87884 A31 1.91419 -0.00000 -0.00000 0.00000 0.00000 1.91419 A32 1.93730 -0.00000 0.00000 -0.00001 -0.00001 1.93729 A33 1.93511 0.00000 -0.00000 0.00001 0.00001 1.93512 A34 1.88982 0.00000 0.00000 -0.00000 0.00000 1.88982 A35 1.89057 -0.00000 -0.00000 -0.00000 -0.00000 1.89057 A36 1.89564 0.00000 -0.00000 0.00000 0.00000 1.89564 D1 3.09036 0.00000 -0.00018 0.00008 -0.00010 3.09026 D2 -1.08518 -0.00000 -0.00018 0.00007 -0.00011 -1.08529 D3 0.97368 0.00000 -0.00019 0.00008 -0.00011 0.97358 D4 3.12786 -0.00000 -0.00005 0.00001 -0.00004 3.12781 D5 -1.06782 -0.00000 -0.00004 -0.00000 -0.00005 -1.06786 D6 1.04079 -0.00000 -0.00004 0.00000 -0.00004 1.04074 D7 1.05633 0.00000 -0.00005 0.00003 -0.00002 1.05631 D8 -3.13935 0.00000 -0.00004 0.00002 -0.00002 -3.13937 D9 -1.03074 0.00000 -0.00004 0.00002 -0.00002 -1.03076 D10 -1.05807 -0.00000 -0.00005 -0.00000 -0.00006 -1.05813 D11 1.02944 -0.00000 -0.00005 -0.00002 -0.00006 1.02938 D12 3.13804 -0.00000 -0.00005 -0.00001 -0.00006 3.13798 D13 1.76564 0.00000 -0.00015 0.00005 -0.00011 1.76553 D14 -1.37944 0.00000 -0.00016 0.00003 -0.00013 -1.37957 D15 2.31312 -0.00000 -0.00122 -0.00002 -0.00123 2.31188 D16 -0.82465 -0.00000 -0.00120 -0.00001 -0.00121 -0.82586 D17 -0.39075 0.00000 0.00012 0.00003 0.00015 -0.39059 D18 2.74741 0.00000 0.00011 0.00002 0.00013 2.74754 D19 2.24198 0.00000 0.00118 0.00006 0.00125 2.24323 D20 -0.87656 -0.00000 0.00127 -0.00008 0.00119 -0.87538 D21 2.66034 -0.00000 0.00001 -0.00004 -0.00002 2.66032 D22 0.13125 -0.00000 0.00008 -0.00007 0.00001 0.13126 D23 -0.50306 0.00000 -0.00006 0.00010 0.00004 -0.50302 D24 -3.03215 0.00000 0.00000 0.00006 0.00007 -3.03208 D25 0.68036 0.00000 0.00016 0.00005 0.00021 0.68057 D26 2.75506 0.00000 0.00016 0.00005 0.00020 2.75526 D27 -1.42436 0.00000 0.00015 0.00005 0.00020 -1.42416 D28 -3.06070 0.00000 0.00010 0.00009 0.00019 -3.06051 D29 -0.98600 0.00000 0.00010 0.00009 0.00018 -0.98582 D30 1.11777 0.00000 0.00009 0.00009 0.00018 1.11794 D31 -0.85888 0.00000 0.00020 0.00003 0.00023 -0.85865 D32 1.23910 0.00000 0.00021 0.00004 0.00024 1.23934 D33 -2.94001 0.00000 0.00020 0.00004 0.00024 -2.93977 D34 2.88519 0.00000 0.00027 -0.00001 0.00026 2.88545 D35 -1.30001 0.00000 0.00027 -0.00000 0.00027 -1.29974 D36 0.80407 0.00000 0.00027 -0.00000 0.00027 0.80434 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-3.275484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3759 -DE/DX = 0.0 ! ! R6 R(3,4) 1.302 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3194 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3826 -DE/DX = 0.0 ! ! R10 R(5,15) 1.0889 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4566 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4515 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0992 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0998 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9678 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0917 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.2321 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.09 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.3892 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.3828 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.1785 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.5041 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9256 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0833 -DE/DX = 0.0 ! ! A9 A(2,3,16) 112.9032 -DE/DX = 0.0 ! ! A10 A(4,3,16) 123.0132 -DE/DX = 0.0 ! ! A11 A(3,4,5) 174.1275 -DE/DX = 0.0 ! ! A12 A(4,5,6) 127.399 -DE/DX = 0.0 ! ! A13 A(4,5,15) 119.497 -DE/DX = 0.0 ! ! A14 A(6,5,15) 113.0926 -DE/DX = 0.0 ! ! A15 A(5,6,7) 117.2234 -DE/DX = 0.0 ! ! A16 A(5,6,11) 117.7081 -DE/DX = 0.0 ! ! A17 A(7,6,11) 115.559 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.6585 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.6119 -DE/DX = 0.0 ! ! A20 A(6,7,10) 112.3598 -DE/DX = 0.0 ! ! A21 A(8,7,9) 108.3855 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3753 -DE/DX = 0.0 ! ! A23 A(9,7,10) 108.3575 -DE/DX = 0.0 ! ! A24 A(6,11,12) 109.6559 -DE/DX = 0.0 ! ! A25 A(6,11,13) 112.1608 -DE/DX = 0.0 ! ! A26 A(6,11,14) 109.2861 -DE/DX = 0.0 ! ! A27 A(12,11,13) 108.1739 -DE/DX = 0.0 ! ! A28 A(12,11,14) 108.85 -DE/DX = 0.0 ! ! A29 A(13,11,14) 108.651 -DE/DX = 0.0 ! ! A30 A(3,16,17) 107.6502 -DE/DX = 0.0 ! ! A31 A(1,18,19) 109.6749 -DE/DX = 0.0 ! ! A32 A(1,18,20) 110.9991 -DE/DX = 0.0 ! ! A33 A(1,18,21) 110.8738 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2787 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.3218 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.6121 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 177.0647 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -62.176 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 55.788 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) 179.213 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -61.1814 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 59.6326 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.5231 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.8713 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0573 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.6232 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 58.9824 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.7964 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 101.1637 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -79.0359 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 132.5319 -DE/DX = 0.0 ! ! D16 D(16,3,4,5) -47.2489 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) -22.3881 -DE/DX = 0.0 ! ! D18 D(4,3,16,17) 157.4147 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 128.4561 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -50.2233 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 152.4263 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) 7.5202 -DE/DX = 0.0 ! ! D23 D(15,5,6,7) -28.8232 -DE/DX = 0.0 ! ! D24 D(15,5,6,11) -173.7293 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 38.9818 -DE/DX = 0.0 ! ! D26 D(5,6,7,9) 157.8533 -DE/DX = 0.0 ! ! D27 D(5,6,7,10) -81.6098 -DE/DX = 0.0 ! ! D28 D(11,6,7,8) -175.3651 -DE/DX = 0.0 ! ! D29 D(11,6,7,9) -56.4937 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 64.0432 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) -49.2102 -DE/DX = 0.0 ! ! D32 D(5,6,11,13) 70.995 -DE/DX = 0.0 ! ! D33 D(5,6,11,14) -168.4501 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 165.3095 -DE/DX = 0.0 ! ! D35 D(7,6,11,13) -74.4853 -DE/DX = 0.0 ! ! D36 D(7,6,11,14) 46.0696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706408 0.706400 -0.184756 2 8 0 1.280033 -0.504427 0.369748 3 6 0 2.365926 -0.998370 -0.315813 4 6 0 3.601820 -0.835686 0.060169 5 6 0 4.870974 -0.803148 0.419202 6 7 0 5.853401 0.051661 -0.045243 7 6 0 6.960177 0.346387 0.854706 8 1 0 7.239896 -0.555480 1.399692 9 1 0 7.823058 0.680767 0.276741 10 1 0 6.708493 1.128443 1.584900 11 6 0 5.445042 1.140918 -0.913351 12 1 0 4.807809 0.755986 -1.709712 13 1 0 4.885098 1.916395 -0.370560 14 1 0 6.329320 1.596982 -1.359168 15 1 0 5.240916 -1.523659 1.147010 16 8 0 2.010934 -1.696572 -1.454630 17 1 0 1.095621 -1.991231 -1.344812 18 6 0 -0.510357 1.072230 0.635480 19 1 0 -0.953886 1.991119 0.245728 20 1 0 -1.263481 0.283082 0.591568 21 1 0 -0.239873 1.237928 1.679916 22 1 0 1.466396 1.492245 -0.143288 23 1 0 0.440413 0.535724 -1.231639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450041 0.000000 3 C 2.382733 1.375913 0.000000 4 C 3.289594 2.365643 1.302022 0.000000 5 C 4.470694 3.603684 2.617942 1.319361 0.000000 6 N 5.190345 4.625705 3.652157 2.422419 1.382595 7 C 6.349780 5.763948 4.928044 3.647896 2.424017 8 H 6.840269 6.048418 5.186009 3.886957 2.575751 9 H 7.131644 6.650152 5.740288 4.490589 3.307128 10 H 6.271748 5.797503 5.195568 3.979199 2.909703 11 C 4.813970 4.658412 3.796651 2.872660 2.425828 12 H 4.376007 4.284624 3.314139 2.668391 2.639538 13 H 4.354315 4.405103 3.852931 3.066966 2.831931 14 H 5.812875 5.735884 4.851075 3.920670 3.324153 15 H 5.225756 4.163120 3.268232 2.083546 1.088899 16 O 3.014737 2.298648 1.382176 2.359376 3.534017 17 H 2.962166 2.276908 1.912665 3.096819 4.333195 18 C 1.512329 2.400407 3.669516 4.569587 5.702854 19 H 2.142988 3.351645 4.502614 5.364673 6.462740 20 H 2.159245 2.671860 3.954498 5.020476 6.232266 21 H 2.157539 2.657528 3.971669 4.656400 5.645896 22 H 1.094009 2.069936 2.653693 3.165548 4.144439 23 H 1.093548 2.085980 2.626744 3.680221 4.914033 6 7 8 9 10 6 N 0.000000 7 C 1.456614 0.000000 8 H 2.092565 1.090237 0.000000 9 H 2.092606 1.091063 1.769012 0.000000 10 H 2.132606 1.099154 1.775468 1.775936 0.000000 11 C 1.451499 2.460272 3.383702 2.698708 2.799594 12 H 2.088011 3.372935 4.159734 3.611562 3.821752 13 H 2.126187 2.876135 3.845651 3.252290 2.787375 14 H 2.083487 2.619772 3.615737 2.397271 3.005136 15 H 2.068391 2.557024 2.235429 3.504900 3.062544 16 O 4.450532 5.831098 6.065582 6.513845 6.267895 17 H 5.338423 6.685458 6.880829 7.418047 7.058322 18 C 6.480923 7.508913 7.956123 8.350314 7.281233 19 H 7.084159 8.106071 8.657648 8.874274 7.826215 20 H 7.149062 8.228110 8.582755 9.100685 8.077977 21 H 6.442933 7.301817 7.696868 8.203060 6.949878 22 H 4.618517 5.700053 6.317220 6.421999 5.531597 23 H 5.562579 6.848065 7.372082 7.536557 6.897321 11 12 13 14 15 11 C 0.000000 12 H 1.090150 0.000000 13 H 1.099784 1.773654 0.000000 14 H 1.090273 1.773456 1.779086 0.000000 15 H 3.374423 3.680384 3.776718 4.147766 0.000000 16 O 4.487474 3.728622 4.742315 5.431856 4.151049 17 H 5.377172 4.632570 5.529815 6.345635 4.859143 18 C 6.153891 5.820896 5.552987 7.143890 6.330675 19 H 6.558398 6.208577 5.871893 7.468341 7.179244 20 H 6.928560 6.509999 6.434161 7.948731 6.773478 21 H 6.249216 6.099257 5.561483 7.247016 6.160308 22 H 4.067683 3.763084 3.452402 5.013717 5.000755 23 H 5.051126 4.399002 4.733174 5.985127 5.739674 16 17 18 19 20 16 O 0.000000 17 H 0.967824 0.000000 18 C 4.288559 3.985664 0.000000 19 H 5.027966 4.752832 1.092238 0.000000 20 H 4.339095 3.806235 1.091732 1.769985 0.000000 21 H 4.847969 4.621687 1.091542 1.770313 1.773135 22 H 3.490658 3.703477 2.165744 2.501595 3.074788 23 H 2.738504 2.612969 2.162854 2.498972 2.508220 21 22 23 21 H 0.000000 22 H 2.510001 0.000000 23 H 3.071324 1.775410 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507384 -0.745192 -0.355174 2 8 0 1.937055 0.177702 0.606913 3 6 0 0.881462 0.925323 0.137953 4 6 0 -0.368096 0.665362 0.395412 5 6 0 -1.648192 0.533025 0.686199 6 7 0 -2.629802 -0.052735 -0.091550 7 6 0 -3.768863 -0.638125 0.602411 8 1 0 -4.050334 -0.005103 1.444239 9 1 0 -4.618773 -0.702989 -0.078664 10 1 0 -3.553162 -1.646170 0.983801 11 6 0 -2.212830 -0.739143 -1.300611 12 1 0 -1.544742 -0.097088 -1.874937 13 1 0 -1.683109 -1.678043 -1.082923 14 1 0 -3.090274 -0.966269 -1.906582 15 1 0 -2.028556 0.931202 1.625602 16 8 0 1.283394 1.995195 -0.639373 17 1 0 2.199633 2.200526 -0.404792 18 6 0 3.691708 -1.429399 0.290096 19 1 0 4.131763 -2.141852 -0.411150 20 1 0 4.458910 -0.704096 0.567970 21 1 0 3.386067 -1.973561 1.185604 22 1 0 1.733453 -1.466324 -0.634199 23 1 0 2.808698 -0.195374 -1.251142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505924 0.5646825 0.5163173 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15320 -19.14892 -14.33536 -10.28052 -10.22549 Alpha occ. eigenvalues -- -10.21662 -10.19763 -10.19338 -10.16494 -10.14846 Alpha occ. eigenvalues -- -1.09240 -1.02312 -0.95093 -0.78647 -0.76099 Alpha occ. eigenvalues -- -0.72308 -0.70594 -0.63548 -0.61926 -0.55488 Alpha occ. eigenvalues -- -0.54731 -0.51546 -0.49820 -0.47665 -0.46666 Alpha occ. eigenvalues -- -0.45150 -0.42641 -0.41979 -0.40192 -0.39702 Alpha occ. eigenvalues -- -0.39187 -0.38313 -0.37913 -0.37340 -0.34194 Alpha occ. eigenvalues -- -0.31867 -0.29347 -0.23366 -0.20836 Alpha virt. eigenvalues -- -0.00408 0.00792 0.00825 0.01909 0.02339 Alpha virt. eigenvalues -- 0.02828 0.03529 0.04115 0.04650 0.05240 Alpha virt. eigenvalues -- 0.06029 0.06678 0.06780 0.07174 0.07921 Alpha virt. eigenvalues -- 0.08238 0.09110 0.09351 0.10646 0.11145 Alpha virt. eigenvalues -- 0.11741 0.12128 0.12610 0.13170 0.14490 Alpha virt. eigenvalues -- 0.14677 0.15302 0.16495 0.17336 0.18131 Alpha virt. eigenvalues -- 0.18684 0.19363 0.19805 0.20316 0.20569 Alpha virt. eigenvalues -- 0.21158 0.21575 0.21691 0.22355 0.22865 Alpha virt. eigenvalues -- 0.23628 0.24157 0.24664 0.25054 0.25557 Alpha virt. eigenvalues -- 0.25712 0.26339 0.27230 0.27565 0.29087 Alpha virt. eigenvalues -- 0.29211 0.30272 0.30620 0.31848 0.32912 Alpha virt. eigenvalues -- 0.33428 0.33953 0.35238 0.35679 0.36870 Alpha virt. eigenvalues -- 0.38134 0.40169 0.40680 0.41174 0.44419 Alpha virt. eigenvalues -- 0.44909 0.46530 0.46838 0.49075 0.49650 Alpha virt. eigenvalues -- 0.50051 0.50655 0.51756 0.53164 0.54632 Alpha virt. eigenvalues -- 0.56417 0.56869 0.57739 0.58127 0.59953 Alpha virt. eigenvalues -- 0.60535 0.61011 0.61882 0.62300 0.63528 Alpha virt. eigenvalues -- 0.63679 0.64939 0.66020 0.67068 0.67626 Alpha virt. eigenvalues -- 0.68287 0.68962 0.69250 0.70332 0.70581 Alpha virt. eigenvalues -- 0.72231 0.72507 0.74231 0.75284 0.77119 Alpha virt. eigenvalues -- 0.78120 0.79737 0.80204 0.82082 0.84472 Alpha virt. eigenvalues -- 0.86725 0.88330 0.89954 0.91195 0.92385 Alpha virt. eigenvalues -- 0.93262 0.93910 0.95954 0.97094 0.98327 Alpha virt. eigenvalues -- 0.99028 1.01403 1.02700 1.03969 1.04323 Alpha virt. eigenvalues -- 1.08495 1.10116 1.11082 1.12650 1.13549 Alpha virt. eigenvalues -- 1.14367 1.15527 1.16012 1.18411 1.19605 Alpha virt. eigenvalues -- 1.20718 1.21106 1.21793 1.22850 1.27433 Alpha virt. eigenvalues -- 1.29126 1.29938 1.30200 1.32302 1.33332 Alpha virt. eigenvalues -- 1.34243 1.39594 1.40520 1.41743 1.43461 Alpha virt. eigenvalues -- 1.46158 1.47360 1.48722 1.49196 1.50047 Alpha virt. eigenvalues -- 1.53561 1.56371 1.58303 1.60552 1.63909 Alpha virt. eigenvalues -- 1.67375 1.69336 1.72681 1.74119 1.75779 Alpha virt. eigenvalues -- 1.76692 1.80319 1.80381 1.81171 1.83710 Alpha virt. eigenvalues -- 1.85759 1.86755 1.89226 1.90459 1.92816 Alpha virt. eigenvalues -- 1.94169 1.96389 1.98281 2.00182 2.06435 Alpha virt. eigenvalues -- 2.09902 2.11119 2.13368 2.15937 2.17218 Alpha virt. eigenvalues -- 2.18134 2.18549 2.21078 2.23195 2.23942 Alpha virt. eigenvalues -- 2.26267 2.27372 2.27913 2.29862 2.32949 Alpha virt. eigenvalues -- 2.34155 2.35047 2.35461 2.37042 2.38154 Alpha virt. eigenvalues -- 2.40552 2.41593 2.46165 2.46761 2.49067 Alpha virt. eigenvalues -- 2.49516 2.53570 2.56613 2.60397 2.64905 Alpha virt. eigenvalues -- 2.67733 2.68786 2.69332 2.70107 2.72200 Alpha virt. eigenvalues -- 2.77909 2.79288 2.80072 2.81501 2.85153 Alpha virt. eigenvalues -- 2.88017 2.92351 2.95413 3.03343 3.04081 Alpha virt. eigenvalues -- 3.10220 3.13543 3.14523 3.19013 3.19853 Alpha virt. eigenvalues -- 3.23218 3.24578 3.25613 3.25802 3.27712 Alpha virt. eigenvalues -- 3.28815 3.31402 3.32020 3.34128 3.34893 Alpha virt. eigenvalues -- 3.35657 3.38119 3.40315 3.41588 3.42214 Alpha virt. eigenvalues -- 3.43301 3.45395 3.47391 3.48402 3.49572 Alpha virt. eigenvalues -- 3.50528 3.51938 3.54202 3.56143 3.58233 Alpha virt. eigenvalues -- 3.60443 3.62648 3.64089 3.65920 3.69186 Alpha virt. eigenvalues -- 3.71749 3.74704 3.77698 3.79727 3.85446 Alpha virt. eigenvalues -- 3.86904 3.96289 4.01849 4.08683 4.13697 Alpha virt. eigenvalues -- 4.18155 4.20693 4.23502 4.23698 4.24632 Alpha virt. eigenvalues -- 4.25086 4.26714 4.36619 4.49430 4.79324 Alpha virt. eigenvalues -- 5.01338 5.05381 5.11194 5.15577 5.18522 Alpha virt. eigenvalues -- 5.25508 5.34734 5.36567 5.47000 5.55434 Alpha virt. eigenvalues -- 5.65642 5.70465 5.91554 6.86974 6.91882 Alpha virt. eigenvalues -- 6.98021 7.03700 7.08034 7.10723 7.24511 Alpha virt. eigenvalues -- 7.32585 7.34729 7.54042 23.74663 23.90390 Alpha virt. eigenvalues -- 23.96338 24.01030 24.06637 24.08078 24.53975 Alpha virt. eigenvalues -- 35.56726 49.97584 49.99934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058833 0.180982 -0.102561 -0.013137 -0.012129 0.005894 2 O 0.180982 8.330547 0.343267 -0.165192 0.029460 0.003137 3 C -0.102561 0.343267 6.113370 -1.765213 0.988476 -0.030140 4 C -0.013137 -0.165192 -1.765213 9.205490 -1.135371 -0.053084 5 C -0.012129 0.029460 0.988476 -1.135371 5.793740 0.261394 6 N 0.005894 0.003137 -0.030140 -0.053084 0.261394 6.595131 7 C 0.000240 0.000097 0.050382 -0.112904 -0.071318 0.278696 8 H 0.000002 0.000001 -0.002106 0.013590 0.011246 -0.057631 9 H 0.000013 0.000002 -0.000324 -0.000137 0.012663 -0.054045 10 H -0.000181 -0.000048 0.000315 0.003639 -0.026137 -0.029297 11 C -0.001292 0.000357 -0.044352 0.081046 -0.125909 0.314717 12 H -0.000827 0.000473 -0.004562 0.008212 -0.006928 -0.047259 13 H -0.000597 -0.000407 -0.001614 0.012998 -0.005481 -0.040166 14 H 0.000151 -0.000034 0.000629 0.002376 0.007993 -0.046738 15 H -0.001863 -0.000020 0.026736 -0.076048 0.428423 -0.073871 16 O 0.001954 -0.086159 0.361191 -0.203370 0.050514 0.001786 17 H -0.007935 0.016038 0.010892 -0.029373 0.006658 -0.000234 18 C 0.140081 -0.112899 -0.013881 0.004854 -0.008619 -0.001238 19 H -0.042405 0.009272 -0.000391 0.001301 -0.000177 -0.000006 20 H -0.043503 -0.000379 -0.001888 0.003852 -0.000734 0.000003 21 H -0.042228 0.000308 -0.000325 -0.004324 0.001059 0.000002 22 H 0.393742 -0.036515 -0.024584 0.046502 -0.012613 -0.000911 23 H 0.450837 -0.059790 -0.003078 -0.006458 0.001998 -0.000105 7 8 9 10 11 12 1 C 0.000240 0.000002 0.000013 -0.000181 -0.001292 -0.000827 2 O 0.000097 0.000001 0.000002 -0.000048 0.000357 0.000473 3 C 0.050382 -0.002106 -0.000324 0.000315 -0.044352 -0.004562 4 C -0.112904 0.013590 -0.000137 0.003639 0.081046 0.008212 5 C -0.071318 0.011246 0.012663 -0.026137 -0.125909 -0.006928 6 N 0.278696 -0.057631 -0.054045 -0.029297 0.314717 -0.047259 7 C 4.969337 0.400961 0.417902 0.421478 -0.075749 0.006699 8 H 0.400961 0.555044 -0.019299 -0.035975 0.002612 -0.000244 9 H 0.417902 -0.019299 0.562323 -0.045833 -0.005687 0.000839 10 H 0.421478 -0.035975 -0.045833 0.581331 0.001033 -0.001061 11 C -0.075749 0.002612 -0.005687 0.001033 4.906773 0.419907 12 H 0.006699 -0.000244 0.000839 -0.001061 0.419907 0.548987 13 H -0.008970 -0.000812 -0.002704 0.010319 0.417403 -0.040783 14 H 0.002165 0.000578 0.006180 -0.002991 0.401618 -0.018851 15 H 0.001710 0.006261 0.000254 -0.000294 0.001793 0.000277 16 O 0.000076 -0.000012 -0.000010 0.000028 0.001896 -0.000843 17 H 0.000164 0.000001 0.000000 -0.000001 -0.000374 0.000141 18 C 0.000750 0.000011 -0.000005 0.000028 -0.000086 -0.000303 19 H -0.000004 -0.000000 -0.000000 0.000000 0.000028 -0.000001 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.000000 21 H 0.000016 0.000000 -0.000000 -0.000000 0.000016 -0.000000 22 H 0.000087 -0.000001 -0.000001 0.000018 0.000138 -0.000160 23 H -0.000048 0.000000 -0.000000 -0.000000 -0.000259 0.000035 13 14 15 16 17 18 1 C -0.000597 0.000151 -0.001863 0.001954 -0.007935 0.140081 2 O -0.000407 -0.000034 -0.000020 -0.086159 0.016038 -0.112899 3 C -0.001614 0.000629 0.026736 0.361191 0.010892 -0.013881 4 C 0.012998 0.002376 -0.076048 -0.203370 -0.029373 0.004854 5 C -0.005481 0.007993 0.428423 0.050514 0.006658 -0.008619 6 N -0.040166 -0.046738 -0.073871 0.001786 -0.000234 -0.001238 7 C -0.008970 0.002165 0.001710 0.000076 0.000164 0.000750 8 H -0.000812 0.000578 0.006261 -0.000012 0.000001 0.000011 9 H -0.002704 0.006180 0.000254 -0.000010 0.000000 -0.000005 10 H 0.010319 -0.002991 -0.000294 0.000028 -0.000001 0.000028 11 C 0.417403 0.401618 0.001793 0.001896 -0.000374 -0.000086 12 H -0.040783 -0.018851 0.000277 -0.000843 0.000141 -0.000303 13 H 0.576375 -0.037067 -0.000321 0.000375 -0.000024 0.000419 14 H -0.037067 0.558363 -0.000152 -0.000071 0.000002 0.000036 15 H -0.000321 -0.000152 0.571333 -0.000069 0.000169 0.000617 16 O 0.000375 -0.000071 -0.000069 8.101945 0.240951 -0.018251 17 H -0.000024 0.000002 0.000169 0.240951 0.450342 0.008830 18 C 0.000419 0.000036 0.000617 -0.018251 0.008830 5.248985 19 H 0.000003 -0.000000 -0.000000 0.000183 -0.000011 0.410481 20 H 0.000000 0.000000 -0.000000 -0.000122 -0.000139 0.417187 21 H -0.000003 0.000000 0.000000 0.000095 0.000022 0.421724 22 H 0.000933 0.000011 0.000030 -0.001178 0.000115 -0.022972 23 H -0.000029 -0.000001 0.000005 0.004989 0.001214 -0.049775 19 20 21 22 23 1 C -0.042405 -0.043503 -0.042228 0.393742 0.450837 2 O 0.009272 -0.000379 0.000308 -0.036515 -0.059790 3 C -0.000391 -0.001888 -0.000325 -0.024584 -0.003078 4 C 0.001301 0.003852 -0.004324 0.046502 -0.006458 5 C -0.000177 -0.000734 0.001059 -0.012613 0.001998 6 N -0.000006 0.000003 0.000002 -0.000911 -0.000105 7 C -0.000004 -0.000000 0.000016 0.000087 -0.000048 8 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000018 -0.000000 11 C 0.000028 -0.000017 0.000016 0.000138 -0.000259 12 H -0.000001 0.000000 -0.000000 -0.000160 0.000035 13 H 0.000003 0.000000 -0.000003 0.000933 -0.000029 14 H -0.000000 0.000000 0.000000 0.000011 -0.000001 15 H -0.000000 -0.000000 0.000000 0.000030 0.000005 16 O 0.000183 -0.000122 0.000095 -0.001178 0.004989 17 H -0.000011 -0.000139 0.000022 0.000115 0.001214 18 C 0.410481 0.417187 0.421724 -0.022972 -0.049775 19 H 0.547498 -0.026396 -0.026335 -0.003173 -0.002960 20 H -0.026396 0.558192 -0.031354 0.007293 -0.007772 21 H -0.026335 -0.031354 0.553406 -0.007700 0.007386 22 H -0.003173 0.007293 -0.007700 0.588543 -0.048423 23 H -0.002960 -0.007772 0.007386 -0.048423 0.587669 Mulliken charges: 1 1 C 0.035930 2 O -0.452499 3 C 0.099760 4 C 0.180751 5 C -0.188209 6 N -0.026034 7 C -0.281767 8 H 0.125775 9 H 0.127869 10 H 0.123631 11 C -0.295613 12 H 0.136252 13 H 0.120150 14 H 0.125804 15 H 0.115029 16 O -0.455899 17 H 0.302551 18 C -0.425972 19 H 0.133091 20 H 0.125778 21 H 0.128233 22 H 0.120820 23 H 0.124565 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281315 2 O -0.452499 3 C 0.099760 4 C 0.180751 5 C -0.073179 6 N -0.026034 7 C 0.095508 11 C 0.086594 16 O -0.153347 18 C -0.038870 Electronic spatial extent (au): = 2303.4005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= -2.3832 Z= -0.7586 Tot= 2.5165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3793 YY= -62.8806 ZZ= -62.6209 XY= 3.3157 XZ= -4.3519 YZ= 3.0904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5810 YY= -5.9203 ZZ= -5.6606 XY= 3.3157 XZ= -4.3519 YZ= 3.0904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9616 YYY= -0.6612 ZZZ= -2.4916 XYY= 15.1661 XXY= -2.2471 XXZ= -4.2850 XZZ= -7.0112 YZZ= -0.2236 YYZ= 3.0792 XYZ= -3.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2153.0046 YYYY= -474.8755 ZZZZ= -264.8739 XXXY= 60.5626 XXXZ= -35.6292 YYYX= 29.4017 YYYZ= 3.0235 ZZZX= -3.5375 ZZZY= 1.8743 XXYY= -434.2876 XXZZ= -421.0290 YYZZ= -124.2658 XXYZ= 9.6167 YYXZ= -3.1496 ZZXY= -1.2853 N-N= 5.273779495878D+02 E-N=-2.174952625424D+03 KE= 4.778675644009D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydr ofuran)\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 enol (THF,298 )\\0,1\C,0.7064082819,0.7063995141,-0.184756359\O,1.2800327941,-0.5044 266423,0.3697475964\C,2.3659263784,-0.9983702567,-0.3158125792\C,3.601 8200125,-0.8356864726,0.0601691563\C,4.8709739161,-0.8031475273,0.4192 015747\N,5.8534006096,0.0516612667,-0.0452426566\C,6.9601765722,0.3463 867662,0.8547056879\H,7.2398962359,-0.5554800117,1.3996924381\H,7.8230 584108,0.6807665128,0.2767414408\H,6.7084930877,1.1284425673,1.5849004 252\C,5.4450417723,1.1409181115,-0.9133514265\H,4.8078094706,0.7559863 483,-1.7097115266\H,4.8850981191,1.9163949771,-0.3705596014\H,6.329319 5352,1.596982297,-1.3591682425\H,5.2409156393,-1.5236594102,1.14701046 43\O,2.0109343832,-1.6965718053,-1.4546300686\H,1.0956206666,-1.991231 4669,-1.3448117285\C,-0.5103571543,1.0722296809,0.6354804225\H,-0.9538 860604,1.9911194005,0.2457280911\H,-1.2634809509,0.2830817633,0.591567 6687\H,-0.2398727316,1.2379279491,1.6799160135\H,1.466396233,1.4922453 239,-0.1432882855\H,0.4404133887,0.5357240242,-1.2316392349\\Version=E S64L-G16RevC.01\State=1-A\HF=-479.8493553\RMSD=2.045e-09\RMSF=4.523e-0 6\Dipole=0.0905752,0.9822169,0.0854156\Quadrupole=8.3113957,-2.7126164 ,-5.5987793,1.2807918,4.4018409,-1.5895708\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 7 hours 44 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 29 minutes 32.4 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 13:47:49 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" -------------------------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 enol (THF,298) -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.7064082819,0.7063995141,-0.184756359 O,0,1.2800327941,-0.5044266423,0.3697475964 C,0,2.3659263784,-0.9983702567,-0.3158125792 C,0,3.6018200125,-0.8356864726,0.0601691563 C,0,4.8709739161,-0.8031475273,0.4192015747 N,0,5.8534006096,0.0516612667,-0.0452426566 C,0,6.9601765722,0.3463867662,0.8547056879 H,0,7.2398962359,-0.5554800117,1.3996924381 H,0,7.8230584108,0.6807665128,0.2767414408 H,0,6.7084930877,1.1284425673,1.5849004252 C,0,5.4450417723,1.1409181115,-0.9133514265 H,0,4.8078094706,0.7559863483,-1.7097115266 H,0,4.8850981191,1.9163949771,-0.3705596014 H,0,6.3293195352,1.596982297,-1.3591682425 H,0,5.2409156393,-1.5236594102,1.1470104643 O,0,2.0109343832,-1.6965718053,-1.4546300686 H,0,1.0956206666,-1.9912314669,-1.3448117285 C,0,-0.5103571543,1.0722296809,0.6354804225 H,0,-0.9538860604,1.9911194005,0.2457280911 H,0,-1.2634809509,0.2830817633,0.5915676687 H,0,-0.2398727316,1.2379279491,1.6799160135 H,0,1.466396233,1.4922453239,-0.1432882855 H,0,0.4404133887,0.5357240242,-1.2316392349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3759 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.302 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3822 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3194 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3826 calculate D2E/DX2 analytically ! ! R10 R(5,15) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4566 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4515 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9678 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0922 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.2321 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.09 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.3892 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 111.3828 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 111.1785 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 108.5041 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9256 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.0833 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 112.9032 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 123.0132 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 174.1275 calculate D2E/DX2 analytically ! ! A12 A(4,5,6) 127.399 calculate D2E/DX2 analytically ! ! A13 A(4,5,15) 119.497 calculate D2E/DX2 analytically ! ! A14 A(6,5,15) 113.0926 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 117.2234 calculate D2E/DX2 analytically ! ! A16 A(5,6,11) 117.7081 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 115.559 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.6585 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.6119 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 112.3598 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 108.3855 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 108.3753 calculate D2E/DX2 analytically ! ! A23 A(9,7,10) 108.3575 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 109.6559 calculate D2E/DX2 analytically ! ! A25 A(6,11,13) 112.1608 calculate D2E/DX2 analytically ! ! A26 A(6,11,14) 109.2861 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 108.1739 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 108.85 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 108.651 calculate D2E/DX2 analytically ! ! A30 A(3,16,17) 107.6502 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 109.6749 calculate D2E/DX2 analytically ! ! A32 A(1,18,20) 110.9991 calculate D2E/DX2 analytically ! ! A33 A(1,18,21) 110.8738 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 108.2787 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.3218 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.6121 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 177.0647 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,3) -62.176 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 55.788 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) 179.213 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) -61.1814 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) 59.6326 calculate D2E/DX2 analytically ! ! D7 D(22,1,18,19) 60.5231 calculate D2E/DX2 analytically ! ! D8 D(22,1,18,20) -179.8713 calculate D2E/DX2 analytically ! ! D9 D(22,1,18,21) -59.0573 calculate D2E/DX2 analytically ! ! D10 D(23,1,18,19) -60.6232 calculate D2E/DX2 analytically ! ! D11 D(23,1,18,20) 58.9824 calculate D2E/DX2 analytically ! ! D12 D(23,1,18,21) 179.7964 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 101.1637 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,16) -79.0359 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 132.5319 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,5) -47.2489 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,17) -22.3881 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,17) 157.4147 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 128.4561 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,15) -50.2233 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 152.4263 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,11) 7.5202 calculate D2E/DX2 analytically ! ! D23 D(15,5,6,7) -28.8232 calculate D2E/DX2 analytically ! ! D24 D(15,5,6,11) -173.7293 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 38.9818 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,9) 157.8533 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,10) -81.6098 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,8) -175.3651 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,9) -56.4937 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 64.0432 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,12) -49.2102 calculate D2E/DX2 analytically ! ! D32 D(5,6,11,13) 70.995 calculate D2E/DX2 analytically ! ! D33 D(5,6,11,14) -168.4501 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,12) 165.3095 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,13) -74.4853 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,14) 46.0696 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706408 0.706400 -0.184756 2 8 0 1.280033 -0.504427 0.369748 3 6 0 2.365926 -0.998370 -0.315813 4 6 0 3.601820 -0.835686 0.060169 5 6 0 4.870974 -0.803148 0.419202 6 7 0 5.853401 0.051661 -0.045243 7 6 0 6.960177 0.346387 0.854706 8 1 0 7.239896 -0.555480 1.399692 9 1 0 7.823058 0.680767 0.276741 10 1 0 6.708493 1.128443 1.584900 11 6 0 5.445042 1.140918 -0.913351 12 1 0 4.807809 0.755986 -1.709712 13 1 0 4.885098 1.916395 -0.370560 14 1 0 6.329320 1.596982 -1.359168 15 1 0 5.240916 -1.523659 1.147010 16 8 0 2.010934 -1.696572 -1.454630 17 1 0 1.095621 -1.991231 -1.344812 18 6 0 -0.510357 1.072230 0.635480 19 1 0 -0.953886 1.991119 0.245728 20 1 0 -1.263481 0.283082 0.591568 21 1 0 -0.239873 1.237928 1.679916 22 1 0 1.466396 1.492245 -0.143288 23 1 0 0.440413 0.535724 -1.231639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450041 0.000000 3 C 2.382733 1.375913 0.000000 4 C 3.289594 2.365643 1.302022 0.000000 5 C 4.470694 3.603684 2.617942 1.319361 0.000000 6 N 5.190345 4.625705 3.652157 2.422419 1.382595 7 C 6.349780 5.763948 4.928044 3.647896 2.424017 8 H 6.840269 6.048418 5.186009 3.886957 2.575751 9 H 7.131644 6.650152 5.740288 4.490589 3.307128 10 H 6.271748 5.797503 5.195568 3.979199 2.909703 11 C 4.813970 4.658412 3.796651 2.872660 2.425828 12 H 4.376007 4.284624 3.314139 2.668391 2.639538 13 H 4.354315 4.405103 3.852931 3.066966 2.831931 14 H 5.812875 5.735884 4.851075 3.920670 3.324153 15 H 5.225756 4.163120 3.268232 2.083546 1.088899 16 O 3.014737 2.298648 1.382176 2.359376 3.534017 17 H 2.962166 2.276908 1.912665 3.096819 4.333195 18 C 1.512329 2.400407 3.669516 4.569587 5.702854 19 H 2.142988 3.351645 4.502614 5.364673 6.462740 20 H 2.159245 2.671860 3.954498 5.020476 6.232266 21 H 2.157539 2.657528 3.971669 4.656400 5.645896 22 H 1.094009 2.069936 2.653693 3.165548 4.144439 23 H 1.093548 2.085980 2.626744 3.680221 4.914033 6 7 8 9 10 6 N 0.000000 7 C 1.456614 0.000000 8 H 2.092565 1.090237 0.000000 9 H 2.092606 1.091063 1.769012 0.000000 10 H 2.132606 1.099154 1.775468 1.775936 0.000000 11 C 1.451499 2.460272 3.383702 2.698708 2.799594 12 H 2.088011 3.372935 4.159734 3.611562 3.821752 13 H 2.126187 2.876135 3.845651 3.252290 2.787375 14 H 2.083487 2.619772 3.615737 2.397271 3.005136 15 H 2.068391 2.557024 2.235429 3.504900 3.062544 16 O 4.450532 5.831098 6.065582 6.513845 6.267895 17 H 5.338423 6.685458 6.880829 7.418047 7.058322 18 C 6.480923 7.508913 7.956123 8.350314 7.281233 19 H 7.084159 8.106071 8.657648 8.874274 7.826215 20 H 7.149062 8.228110 8.582755 9.100685 8.077977 21 H 6.442933 7.301817 7.696868 8.203060 6.949878 22 H 4.618517 5.700053 6.317220 6.421999 5.531597 23 H 5.562579 6.848065 7.372082 7.536557 6.897321 11 12 13 14 15 11 C 0.000000 12 H 1.090150 0.000000 13 H 1.099784 1.773654 0.000000 14 H 1.090273 1.773456 1.779086 0.000000 15 H 3.374423 3.680384 3.776718 4.147766 0.000000 16 O 4.487474 3.728622 4.742315 5.431856 4.151049 17 H 5.377172 4.632570 5.529815 6.345635 4.859143 18 C 6.153891 5.820896 5.552987 7.143890 6.330675 19 H 6.558398 6.208577 5.871893 7.468341 7.179244 20 H 6.928560 6.509999 6.434161 7.948731 6.773478 21 H 6.249216 6.099257 5.561483 7.247016 6.160308 22 H 4.067683 3.763084 3.452402 5.013717 5.000755 23 H 5.051126 4.399002 4.733174 5.985127 5.739674 16 17 18 19 20 16 O 0.000000 17 H 0.967824 0.000000 18 C 4.288559 3.985664 0.000000 19 H 5.027966 4.752832 1.092238 0.000000 20 H 4.339095 3.806235 1.091732 1.769985 0.000000 21 H 4.847969 4.621687 1.091542 1.770313 1.773135 22 H 3.490658 3.703477 2.165744 2.501595 3.074788 23 H 2.738504 2.612969 2.162854 2.498972 2.508220 21 22 23 21 H 0.000000 22 H 2.510001 0.000000 23 H 3.071324 1.775410 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507384 -0.745192 -0.355174 2 8 0 1.937055 0.177702 0.606913 3 6 0 0.881462 0.925323 0.137953 4 6 0 -0.368096 0.665362 0.395412 5 6 0 -1.648192 0.533025 0.686199 6 7 0 -2.629802 -0.052735 -0.091550 7 6 0 -3.768863 -0.638125 0.602411 8 1 0 -4.050334 -0.005103 1.444239 9 1 0 -4.618773 -0.702989 -0.078664 10 1 0 -3.553162 -1.646170 0.983801 11 6 0 -2.212830 -0.739143 -1.300611 12 1 0 -1.544742 -0.097088 -1.874937 13 1 0 -1.683109 -1.678043 -1.082923 14 1 0 -3.090274 -0.966269 -1.906582 15 1 0 -2.028556 0.931202 1.625602 16 8 0 1.283394 1.995195 -0.639373 17 1 0 2.199633 2.200526 -0.404792 18 6 0 3.691708 -1.429399 0.290096 19 1 0 4.131763 -2.141852 -0.411150 20 1 0 4.458910 -0.704096 0.567970 21 1 0 3.386067 -1.973561 1.185604 22 1 0 1.733453 -1.466324 -0.634199 23 1 0 2.808698 -0.195374 -1.251142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505924 0.5646825 0.5163173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.3779495878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.64D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 5.95D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385325/Gau-510288.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1354 1114. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1681 565. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -479.849355289 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 347 NOA= 39 NOB= 39 NVA= 308 NVB= 308 **** Warning!!: The largest alpha MO coefficient is 0.10077723D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988246. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.56D+02 6.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 3.00D+01 6.91D-01. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 3.39D-01 6.58D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 1.08D-03 4.32D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 1.97D-06 1.39D-04. 53 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 2.79D-09 4.42D-06. 12 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 4.27D-12 2.93D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 6.47D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 141.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15320 -19.14892 -14.33536 -10.28052 -10.22549 Alpha occ. eigenvalues -- -10.21662 -10.19763 -10.19338 -10.16494 -10.14846 Alpha occ. eigenvalues -- -1.09240 -1.02312 -0.95093 -0.78647 -0.76099 Alpha occ. eigenvalues -- -0.72308 -0.70594 -0.63548 -0.61926 -0.55488 Alpha occ. eigenvalues -- -0.54731 -0.51546 -0.49820 -0.47665 -0.46666 Alpha occ. eigenvalues -- -0.45150 -0.42641 -0.41979 -0.40192 -0.39702 Alpha occ. eigenvalues -- -0.39187 -0.38313 -0.37913 -0.37340 -0.34194 Alpha occ. eigenvalues -- -0.31867 -0.29347 -0.23366 -0.20836 Alpha virt. eigenvalues -- -0.00408 0.00792 0.00825 0.01909 0.02339 Alpha virt. eigenvalues -- 0.02828 0.03529 0.04115 0.04650 0.05240 Alpha virt. eigenvalues -- 0.06029 0.06678 0.06780 0.07174 0.07921 Alpha virt. eigenvalues -- 0.08238 0.09110 0.09351 0.10646 0.11145 Alpha virt. eigenvalues -- 0.11741 0.12128 0.12610 0.13170 0.14490 Alpha virt. eigenvalues -- 0.14677 0.15302 0.16495 0.17336 0.18131 Alpha virt. eigenvalues -- 0.18684 0.19363 0.19805 0.20316 0.20569 Alpha virt. eigenvalues -- 0.21158 0.21575 0.21691 0.22355 0.22865 Alpha virt. eigenvalues -- 0.23628 0.24157 0.24664 0.25054 0.25557 Alpha virt. eigenvalues -- 0.25712 0.26339 0.27230 0.27565 0.29087 Alpha virt. eigenvalues -- 0.29211 0.30272 0.30620 0.31848 0.32912 Alpha virt. eigenvalues -- 0.33428 0.33953 0.35238 0.35679 0.36870 Alpha virt. eigenvalues -- 0.38134 0.40169 0.40680 0.41174 0.44419 Alpha virt. eigenvalues -- 0.44909 0.46530 0.46838 0.49075 0.49650 Alpha virt. eigenvalues -- 0.50051 0.50655 0.51756 0.53164 0.54632 Alpha virt. eigenvalues -- 0.56417 0.56869 0.57739 0.58127 0.59953 Alpha virt. eigenvalues -- 0.60535 0.61011 0.61882 0.62300 0.63528 Alpha virt. eigenvalues -- 0.63679 0.64939 0.66020 0.67068 0.67626 Alpha virt. eigenvalues -- 0.68287 0.68962 0.69250 0.70332 0.70581 Alpha virt. eigenvalues -- 0.72231 0.72507 0.74231 0.75284 0.77119 Alpha virt. eigenvalues -- 0.78120 0.79737 0.80204 0.82082 0.84472 Alpha virt. eigenvalues -- 0.86725 0.88330 0.89954 0.91195 0.92385 Alpha virt. eigenvalues -- 0.93262 0.93910 0.95954 0.97094 0.98327 Alpha virt. eigenvalues -- 0.99028 1.01403 1.02700 1.03969 1.04323 Alpha virt. eigenvalues -- 1.08495 1.10116 1.11082 1.12650 1.13549 Alpha virt. eigenvalues -- 1.14367 1.15527 1.16012 1.18411 1.19605 Alpha virt. eigenvalues -- 1.20718 1.21106 1.21793 1.22850 1.27433 Alpha virt. eigenvalues -- 1.29126 1.29938 1.30200 1.32302 1.33332 Alpha virt. eigenvalues -- 1.34243 1.39594 1.40520 1.41743 1.43461 Alpha virt. eigenvalues -- 1.46158 1.47360 1.48722 1.49196 1.50047 Alpha virt. eigenvalues -- 1.53561 1.56371 1.58303 1.60552 1.63909 Alpha virt. eigenvalues -- 1.67375 1.69336 1.72681 1.74119 1.75779 Alpha virt. eigenvalues -- 1.76692 1.80319 1.80381 1.81171 1.83710 Alpha virt. eigenvalues -- 1.85759 1.86755 1.89226 1.90459 1.92816 Alpha virt. eigenvalues -- 1.94169 1.96389 1.98281 2.00182 2.06435 Alpha virt. eigenvalues -- 2.09902 2.11119 2.13368 2.15937 2.17218 Alpha virt. eigenvalues -- 2.18134 2.18549 2.21078 2.23195 2.23942 Alpha virt. eigenvalues -- 2.26267 2.27372 2.27913 2.29862 2.32949 Alpha virt. eigenvalues -- 2.34155 2.35047 2.35461 2.37042 2.38154 Alpha virt. eigenvalues -- 2.40552 2.41593 2.46165 2.46761 2.49067 Alpha virt. eigenvalues -- 2.49516 2.53570 2.56613 2.60397 2.64905 Alpha virt. eigenvalues -- 2.67733 2.68786 2.69332 2.70107 2.72200 Alpha virt. eigenvalues -- 2.77909 2.79288 2.80072 2.81501 2.85153 Alpha virt. eigenvalues -- 2.88017 2.92351 2.95413 3.03343 3.04081 Alpha virt. eigenvalues -- 3.10220 3.13543 3.14523 3.19013 3.19853 Alpha virt. eigenvalues -- 3.23218 3.24578 3.25613 3.25802 3.27712 Alpha virt. eigenvalues -- 3.28815 3.31402 3.32020 3.34128 3.34893 Alpha virt. eigenvalues -- 3.35657 3.38119 3.40315 3.41588 3.42214 Alpha virt. eigenvalues -- 3.43301 3.45395 3.47391 3.48402 3.49572 Alpha virt. eigenvalues -- 3.50528 3.51938 3.54202 3.56143 3.58233 Alpha virt. eigenvalues -- 3.60443 3.62648 3.64089 3.65920 3.69186 Alpha virt. eigenvalues -- 3.71749 3.74704 3.77698 3.79727 3.85446 Alpha virt. eigenvalues -- 3.86904 3.96289 4.01849 4.08683 4.13697 Alpha virt. eigenvalues -- 4.18155 4.20693 4.23502 4.23698 4.24632 Alpha virt. eigenvalues -- 4.25086 4.26714 4.36619 4.49430 4.79324 Alpha virt. eigenvalues -- 5.01338 5.05381 5.11194 5.15577 5.18522 Alpha virt. eigenvalues -- 5.25508 5.34734 5.36567 5.47000 5.55434 Alpha virt. eigenvalues -- 5.65642 5.70465 5.91554 6.86974 6.91882 Alpha virt. eigenvalues -- 6.98021 7.03700 7.08034 7.10723 7.24511 Alpha virt. eigenvalues -- 7.32585 7.34729 7.54042 23.74663 23.90390 Alpha virt. eigenvalues -- 23.96338 24.01030 24.06637 24.08078 24.53975 Alpha virt. eigenvalues -- 35.56726 49.97584 49.99934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058833 0.180982 -0.102561 -0.013137 -0.012129 0.005894 2 O 0.180982 8.330547 0.343267 -0.165192 0.029460 0.003137 3 C -0.102561 0.343267 6.113371 -1.765213 0.988476 -0.030140 4 C -0.013137 -0.165192 -1.765213 9.205490 -1.135371 -0.053084 5 C -0.012129 0.029460 0.988476 -1.135371 5.793740 0.261394 6 N 0.005894 0.003137 -0.030140 -0.053084 0.261394 6.595132 7 C 0.000240 0.000097 0.050382 -0.112904 -0.071318 0.278695 8 H 0.000002 0.000001 -0.002106 0.013590 0.011246 -0.057631 9 H 0.000013 0.000002 -0.000324 -0.000137 0.012663 -0.054045 10 H -0.000181 -0.000048 0.000315 0.003639 -0.026137 -0.029297 11 C -0.001292 0.000357 -0.044352 0.081046 -0.125909 0.314717 12 H -0.000827 0.000473 -0.004562 0.008212 -0.006928 -0.047259 13 H -0.000597 -0.000407 -0.001614 0.012998 -0.005481 -0.040166 14 H 0.000151 -0.000034 0.000629 0.002376 0.007993 -0.046738 15 H -0.001863 -0.000020 0.026736 -0.076048 0.428423 -0.073871 16 O 0.001954 -0.086159 0.361191 -0.203370 0.050514 0.001786 17 H -0.007935 0.016038 0.010892 -0.029373 0.006658 -0.000234 18 C 0.140081 -0.112899 -0.013881 0.004854 -0.008619 -0.001238 19 H -0.042405 0.009272 -0.000391 0.001301 -0.000177 -0.000006 20 H -0.043503 -0.000379 -0.001888 0.003852 -0.000734 0.000003 21 H -0.042228 0.000308 -0.000325 -0.004324 0.001059 0.000002 22 H 0.393742 -0.036515 -0.024584 0.046502 -0.012613 -0.000911 23 H 0.450837 -0.059790 -0.003078 -0.006458 0.001998 -0.000105 7 8 9 10 11 12 1 C 0.000240 0.000002 0.000013 -0.000181 -0.001292 -0.000827 2 O 0.000097 0.000001 0.000002 -0.000048 0.000357 0.000473 3 C 0.050382 -0.002106 -0.000324 0.000315 -0.044352 -0.004562 4 C -0.112904 0.013590 -0.000137 0.003639 0.081046 0.008212 5 C -0.071318 0.011246 0.012663 -0.026137 -0.125909 -0.006928 6 N 0.278695 -0.057631 -0.054045 -0.029297 0.314717 -0.047259 7 C 4.969337 0.400961 0.417902 0.421478 -0.075749 0.006699 8 H 0.400961 0.555044 -0.019299 -0.035975 0.002612 -0.000244 9 H 0.417902 -0.019299 0.562323 -0.045833 -0.005687 0.000839 10 H 0.421478 -0.035975 -0.045833 0.581331 0.001033 -0.001061 11 C -0.075749 0.002612 -0.005687 0.001033 4.906773 0.419907 12 H 0.006699 -0.000244 0.000839 -0.001061 0.419907 0.548987 13 H -0.008970 -0.000812 -0.002704 0.010319 0.417403 -0.040783 14 H 0.002165 0.000578 0.006180 -0.002991 0.401618 -0.018851 15 H 0.001710 0.006261 0.000254 -0.000294 0.001793 0.000277 16 O 0.000076 -0.000012 -0.000010 0.000028 0.001896 -0.000843 17 H 0.000164 0.000001 0.000000 -0.000001 -0.000374 0.000141 18 C 0.000750 0.000011 -0.000005 0.000028 -0.000086 -0.000303 19 H -0.000004 -0.000000 -0.000000 0.000000 0.000028 -0.000001 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.000000 21 H 0.000016 0.000000 -0.000000 -0.000000 0.000016 -0.000000 22 H 0.000087 -0.000001 -0.000001 0.000018 0.000138 -0.000160 23 H -0.000048 0.000000 -0.000000 -0.000000 -0.000259 0.000035 13 14 15 16 17 18 1 C -0.000597 0.000151 -0.001863 0.001954 -0.007935 0.140081 2 O -0.000407 -0.000034 -0.000020 -0.086159 0.016038 -0.112899 3 C -0.001614 0.000629 0.026736 0.361191 0.010892 -0.013881 4 C 0.012998 0.002376 -0.076048 -0.203370 -0.029373 0.004854 5 C -0.005481 0.007993 0.428423 0.050514 0.006658 -0.008619 6 N -0.040166 -0.046738 -0.073871 0.001786 -0.000234 -0.001238 7 C -0.008970 0.002165 0.001710 0.000076 0.000164 0.000750 8 H -0.000812 0.000578 0.006261 -0.000012 0.000001 0.000011 9 H -0.002704 0.006180 0.000254 -0.000010 0.000000 -0.000005 10 H 0.010319 -0.002991 -0.000294 0.000028 -0.000001 0.000028 11 C 0.417403 0.401618 0.001793 0.001896 -0.000374 -0.000086 12 H -0.040783 -0.018851 0.000277 -0.000843 0.000141 -0.000303 13 H 0.576375 -0.037067 -0.000321 0.000375 -0.000024 0.000419 14 H -0.037067 0.558363 -0.000152 -0.000071 0.000002 0.000036 15 H -0.000321 -0.000152 0.571333 -0.000069 0.000169 0.000617 16 O 0.000375 -0.000071 -0.000069 8.101945 0.240951 -0.018251 17 H -0.000024 0.000002 0.000169 0.240951 0.450342 0.008830 18 C 0.000419 0.000036 0.000617 -0.018251 0.008830 5.248985 19 H 0.000003 -0.000000 -0.000000 0.000183 -0.000011 0.410481 20 H 0.000000 0.000000 -0.000000 -0.000122 -0.000139 0.417187 21 H -0.000003 0.000000 0.000000 0.000095 0.000022 0.421724 22 H 0.000933 0.000011 0.000030 -0.001178 0.000115 -0.022972 23 H -0.000029 -0.000001 0.000005 0.004989 0.001214 -0.049775 19 20 21 22 23 1 C -0.042405 -0.043503 -0.042228 0.393742 0.450837 2 O 0.009272 -0.000379 0.000308 -0.036515 -0.059790 3 C -0.000391 -0.001888 -0.000325 -0.024584 -0.003078 4 C 0.001301 0.003852 -0.004324 0.046502 -0.006458 5 C -0.000177 -0.000734 0.001059 -0.012613 0.001998 6 N -0.000006 0.000003 0.000002 -0.000911 -0.000105 7 C -0.000004 -0.000000 0.000016 0.000087 -0.000048 8 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000018 -0.000000 11 C 0.000028 -0.000017 0.000016 0.000138 -0.000259 12 H -0.000001 0.000000 -0.000000 -0.000160 0.000035 13 H 0.000003 0.000000 -0.000003 0.000933 -0.000029 14 H -0.000000 0.000000 0.000000 0.000011 -0.000001 15 H -0.000000 -0.000000 0.000000 0.000030 0.000005 16 O 0.000183 -0.000122 0.000095 -0.001178 0.004989 17 H -0.000011 -0.000139 0.000022 0.000115 0.001214 18 C 0.410481 0.417187 0.421724 -0.022972 -0.049775 19 H 0.547498 -0.026396 -0.026335 -0.003173 -0.002960 20 H -0.026396 0.558192 -0.031354 0.007293 -0.007772 21 H -0.026335 -0.031354 0.553406 -0.007700 0.007386 22 H -0.003173 0.007293 -0.007700 0.588543 -0.048423 23 H -0.002960 -0.007772 0.007386 -0.048423 0.587669 Mulliken charges: 1 1 C 0.035930 2 O -0.452499 3 C 0.099760 4 C 0.180751 5 C -0.188209 6 N -0.026034 7 C -0.281767 8 H 0.125775 9 H 0.127869 10 H 0.123631 11 C -0.295613 12 H 0.136252 13 H 0.120150 14 H 0.125804 15 H 0.115029 16 O -0.455899 17 H 0.302551 18 C -0.425972 19 H 0.133091 20 H 0.125778 21 H 0.128233 22 H 0.120820 23 H 0.124565 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281315 2 O -0.452499 3 C 0.099760 4 C 0.180751 5 C -0.073179 6 N -0.026034 7 C 0.095508 11 C 0.086594 16 O -0.153347 18 C -0.038870 APT charges: 1 1 C 0.650438 2 O -1.183714 3 C 1.713910 4 C -0.965032 5 C 0.958035 6 N -1.046767 7 C 0.526286 8 H -0.008004 9 H -0.034869 10 H -0.101997 11 C 0.346426 12 H 0.002143 13 H -0.059903 14 H -0.012093 15 H -0.007923 16 O -1.013222 17 H 0.339784 18 C 0.040277 19 H -0.013336 20 H -0.014623 21 H -0.008765 22 H -0.049004 23 H -0.058049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.543386 2 O -1.183714 3 C 1.713910 4 C -0.965032 5 C 0.950112 6 N -1.046767 7 C 0.381416 11 C 0.276573 16 O -0.673438 18 C 0.003553 Electronic spatial extent (au): = 2303.4005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= -2.3832 Z= -0.7586 Tot= 2.5165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3793 YY= -62.8806 ZZ= -62.6209 XY= 3.3157 XZ= -4.3519 YZ= 3.0904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5810 YY= -5.9203 ZZ= -5.6606 XY= 3.3157 XZ= -4.3519 YZ= 3.0904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9616 YYY= -0.6612 ZZZ= -2.4916 XYY= 15.1661 XXY= -2.2471 XXZ= -4.2850 XZZ= -7.0112 YZZ= -0.2236 YYZ= 3.0792 XYZ= -3.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2153.0047 YYYY= -474.8755 ZZZZ= -264.8739 XXXY= 60.5626 XXXZ= -35.6292 YYYX= 29.4017 YYYZ= 3.0235 ZZZX= -3.5375 ZZZY= 1.8743 XXYY= -434.2876 XXZZ= -421.0290 YYZZ= -124.2658 XXYZ= 9.6167 YYXZ= -3.1496 ZZXY= -1.2853 N-N= 5.273779495878D+02 E-N=-2.174952625051D+03 KE= 4.778675642345D+02 Exact polarizability: 196.106 13.470 117.955 -8.537 0.464 110.071 Approx polarizability: 210.236 16.520 131.784 -9.017 -0.217 127.626 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4919 0.0005 0.0007 0.0009 4.8495 7.0553 Low frequencies --- 26.3629 40.2269 66.3873 Diagonal vibrational polarizability: 134.4862312 258.0812519 57.3943894 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 26.3501 40.1919 66.3637 Red. masses -- 3.0733 1.9822 2.8136 Frc consts -- 0.0013 0.0019 0.0073 IR Inten -- 5.8763 1.9007 2.6843 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.11 -0.04 -0.08 -0.11 0.05 -0.02 -0.08 0.07 2 8 -0.03 -0.10 0.03 0.03 -0.01 0.01 -0.05 -0.04 0.01 3 6 -0.01 -0.10 -0.00 -0.00 -0.03 0.03 -0.00 -0.01 -0.05 4 6 -0.02 -0.09 -0.00 0.01 -0.05 0.04 -0.02 0.04 -0.07 5 6 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 6 7 -0.06 0.04 0.00 -0.00 0.02 -0.02 -0.04 0.03 0.02 7 6 -0.10 0.11 0.01 -0.06 0.08 -0.05 0.09 -0.16 0.08 8 1 -0.05 0.13 0.01 -0.06 0.11 -0.07 0.13 -0.28 0.19 9 1 -0.10 0.16 0.01 -0.03 0.12 -0.09 0.02 -0.16 0.17 10 1 -0.16 0.10 0.01 -0.12 0.08 -0.03 0.23 -0.18 -0.05 11 6 -0.11 0.02 0.00 0.01 -0.02 0.00 -0.11 0.20 -0.10 12 1 -0.07 -0.02 0.00 0.06 -0.05 0.02 -0.22 0.32 -0.09 13 1 -0.16 -0.02 0.00 -0.03 -0.04 0.04 -0.03 0.21 -0.27 14 1 -0.12 0.07 0.01 0.02 0.01 -0.02 -0.16 0.22 -0.04 15 1 0.00 0.01 0.00 -0.03 0.02 -0.02 0.05 -0.04 0.03 16 8 -0.01 -0.12 -0.03 -0.02 -0.02 0.03 0.07 -0.05 -0.05 17 1 -0.05 -0.03 0.06 -0.01 -0.05 -0.01 0.05 -0.05 0.00 18 6 0.16 0.11 0.03 0.13 0.13 -0.09 0.07 0.08 0.08 19 1 0.33 0.27 -0.03 0.04 0.04 -0.05 0.09 0.04 0.13 20 1 0.05 0.13 0.28 0.13 0.25 -0.40 0.03 0.17 -0.04 21 1 0.06 -0.08 -0.12 0.39 0.27 0.08 0.15 0.15 0.15 22 1 0.31 0.10 -0.29 -0.06 -0.24 0.34 0.03 -0.17 0.16 23 1 0.30 0.29 0.10 -0.33 -0.23 -0.11 -0.10 -0.13 0.01 4 5 6 A A A Frequencies -- 79.3237 93.4854 158.6617 Red. masses -- 5.0206 3.9983 2.4299 Frc consts -- 0.0186 0.0206 0.0360 IR Inten -- 3.3133 5.3460 11.1446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.06 0.02 -0.03 0.03 -0.01 -0.00 2 8 -0.01 -0.00 -0.00 -0.18 -0.16 0.08 0.05 0.01 -0.01 3 6 -0.05 -0.05 0.03 -0.03 0.01 0.02 -0.00 -0.05 0.03 4 6 -0.02 0.02 0.27 -0.08 0.20 -0.04 0.01 -0.15 0.01 5 6 -0.05 0.07 0.15 -0.06 0.13 -0.03 -0.04 0.10 -0.09 6 7 0.05 0.07 0.02 -0.01 0.03 -0.03 -0.07 0.14 -0.10 7 6 0.03 -0.07 -0.12 0.05 -0.05 0.01 0.10 -0.03 0.07 8 1 -0.10 -0.15 -0.11 -0.08 0.03 -0.09 -0.09 0.12 -0.10 9 1 0.10 -0.10 -0.21 0.09 -0.28 -0.01 0.12 -0.46 0.08 10 1 0.09 -0.07 -0.16 0.20 0.04 0.17 0.41 0.14 0.34 11 6 0.22 0.17 0.02 0.11 -0.10 0.08 -0.01 -0.01 -0.00 12 1 0.19 0.27 0.10 0.05 -0.11 0.00 -0.17 0.02 -0.16 13 1 0.32 0.22 0.02 0.23 -0.00 0.24 0.20 0.14 0.15 14 1 0.30 0.09 -0.05 0.16 -0.31 0.08 0.00 -0.29 0.10 15 1 -0.16 0.08 0.10 -0.10 0.13 -0.05 -0.04 0.21 -0.14 16 8 -0.16 -0.19 -0.21 0.18 -0.06 0.03 -0.10 0.02 0.07 17 1 -0.19 -0.02 -0.25 0.15 -0.09 0.19 -0.09 0.01 -0.00 18 6 -0.02 -0.01 -0.01 0.01 0.07 -0.13 0.02 -0.03 -0.00 19 1 -0.00 0.01 -0.03 0.09 0.22 -0.23 -0.01 -0.05 -0.00 20 1 -0.02 -0.03 0.03 -0.07 0.12 -0.03 0.04 -0.05 -0.02 21 1 -0.04 -0.04 -0.04 0.08 -0.09 -0.20 0.02 -0.02 0.00 22 1 0.00 0.03 -0.05 0.01 -0.02 -0.13 0.01 0.00 0.01 23 1 0.03 0.04 0.00 -0.12 0.17 0.04 0.04 -0.03 -0.01 7 8 9 A A A Frequencies -- 186.1557 206.4772 223.7765 Red. masses -- 1.2064 2.6174 1.3089 Frc consts -- 0.0246 0.0657 0.0386 IR Inten -- 1.8184 10.0621 9.1897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.04 0.11 0.10 -0.01 0.02 0.02 2 8 -0.01 -0.02 -0.04 0.05 0.09 0.18 0.00 0.02 0.03 3 6 -0.01 -0.01 -0.03 0.03 0.02 0.08 0.01 0.01 0.01 4 6 -0.01 -0.01 -0.03 0.02 -0.05 -0.01 0.00 0.01 -0.01 5 6 0.00 -0.02 0.02 0.00 0.02 -0.07 0.02 -0.07 0.02 6 7 0.01 -0.02 0.03 0.00 -0.04 -0.02 0.03 -0.08 0.03 7 6 -0.05 0.03 -0.01 0.00 0.00 0.02 -0.04 0.03 0.01 8 1 0.04 -0.02 0.05 0.22 -0.12 0.18 -0.35 0.36 -0.33 9 1 -0.07 0.19 -0.00 -0.11 0.26 0.12 0.14 -0.37 -0.17 10 1 -0.16 -0.03 -0.11 -0.09 -0.10 -0.21 0.00 0.23 0.50 11 6 0.05 0.02 0.02 -0.07 -0.02 -0.05 -0.02 0.05 -0.05 12 1 -0.37 0.25 -0.22 -0.30 0.08 -0.21 -0.13 0.16 -0.06 13 1 0.53 0.29 0.02 0.16 0.10 -0.09 0.10 0.08 -0.18 14 1 0.02 -0.46 0.25 -0.13 -0.23 0.12 -0.05 0.01 0.01 15 1 0.02 -0.04 0.03 -0.02 0.13 -0.12 0.02 -0.11 0.04 16 8 -0.00 0.03 0.03 0.03 -0.10 -0.08 0.03 -0.02 -0.03 17 1 0.02 -0.02 0.00 -0.03 0.06 0.02 0.00 0.03 0.03 18 6 0.01 0.01 0.03 -0.02 -0.05 -0.12 -0.01 -0.00 -0.02 19 1 0.04 -0.01 0.07 -0.18 0.00 -0.28 -0.05 -0.01 -0.03 20 1 -0.02 0.03 0.03 0.09 -0.15 -0.15 0.02 -0.02 -0.04 21 1 -0.01 0.04 0.04 0.07 -0.14 -0.15 0.01 0.00 -0.01 22 1 0.03 -0.04 -0.02 -0.11 0.18 0.10 -0.02 0.03 0.02 23 1 0.02 -0.04 -0.02 -0.09 0.16 0.11 -0.02 0.03 0.02 10 11 12 A A A Frequencies -- 244.7643 319.0816 335.2939 Red. masses -- 1.1198 1.2989 3.2700 Frc consts -- 0.0395 0.0779 0.2166 IR Inten -- 0.9689 128.7084 7.5357 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.03 -0.04 -0.01 0.00 -0.07 0.00 -0.10 2 8 -0.02 -0.03 0.01 -0.03 -0.02 0.01 -0.02 -0.07 -0.03 3 6 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.07 4 6 -0.01 0.01 0.00 0.02 -0.04 -0.05 0.05 0.04 0.22 5 6 -0.01 0.00 0.00 0.04 -0.06 0.01 0.02 -0.00 -0.02 6 7 -0.01 0.01 -0.00 0.01 0.05 -0.02 0.11 -0.06 -0.08 7 6 -0.01 -0.01 -0.01 0.03 0.03 0.01 0.14 0.10 0.06 8 1 -0.01 -0.02 0.00 0.07 0.03 0.03 0.33 0.17 0.07 9 1 -0.01 -0.01 -0.01 0.01 0.04 0.05 0.02 0.16 0.20 10 1 -0.00 -0.01 -0.02 0.05 0.03 -0.00 0.07 0.10 0.09 11 6 -0.00 -0.00 0.01 0.04 0.00 0.01 -0.07 -0.08 -0.15 12 1 0.01 -0.01 0.01 0.07 -0.02 0.02 -0.20 -0.08 -0.30 13 1 -0.00 -0.00 0.02 0.02 0.01 0.07 -0.04 -0.08 -0.25 14 1 0.01 -0.01 0.00 0.06 -0.01 -0.01 -0.20 -0.09 0.03 15 1 -0.01 -0.01 0.01 0.11 -0.14 0.07 -0.13 -0.02 -0.08 16 8 0.02 -0.02 0.01 -0.02 -0.02 -0.04 -0.02 -0.04 0.02 17 1 -0.01 0.02 0.07 -0.33 0.63 0.62 0.00 -0.05 -0.06 18 6 -0.00 -0.00 0.00 -0.03 0.02 0.01 -0.11 0.12 0.05 19 1 -0.36 -0.43 0.21 -0.00 0.03 0.02 0.04 0.04 0.22 20 1 0.28 -0.13 -0.44 -0.06 0.05 0.01 -0.20 0.21 0.06 21 1 0.00 0.45 0.28 -0.03 0.02 0.01 -0.20 0.25 0.09 22 1 0.07 0.07 -0.13 -0.03 -0.02 0.01 -0.05 -0.01 -0.13 23 1 0.10 0.11 0.02 -0.06 0.01 0.00 -0.05 0.03 -0.08 13 14 15 A A A Frequencies -- 345.7973 372.3459 413.9950 Red. masses -- 2.7717 3.0434 2.5349 Frc consts -- 0.1953 0.2486 0.2560 IR Inten -- 6.4318 1.7682 93.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.03 -0.06 0.04 -0.07 -0.01 -0.02 -0.08 2 8 0.04 0.01 -0.04 0.09 0.06 -0.03 0.10 0.02 -0.05 3 6 0.01 0.05 0.01 0.06 0.01 0.03 0.02 -0.03 0.02 4 6 -0.01 0.21 0.16 0.06 -0.06 0.05 0.01 -0.05 0.03 5 6 -0.04 0.03 0.03 0.05 -0.07 0.08 -0.08 0.19 -0.09 6 7 -0.02 0.01 -0.03 -0.07 0.15 -0.00 0.00 -0.13 0.08 7 6 -0.02 -0.04 -0.06 -0.05 -0.08 -0.13 -0.09 -0.06 0.01 8 1 -0.11 -0.07 -0.07 -0.30 -0.19 -0.13 -0.12 -0.05 -0.01 9 1 0.02 -0.09 -0.11 0.08 -0.21 -0.26 -0.04 -0.02 -0.06 10 1 0.02 -0.04 -0.07 0.11 -0.07 -0.18 -0.18 -0.07 0.03 11 6 -0.14 -0.08 -0.02 -0.11 -0.04 0.08 0.01 0.03 0.01 12 1 -0.26 -0.12 -0.21 -0.18 -0.14 -0.11 0.03 0.13 0.14 13 1 -0.08 -0.04 -0.01 -0.08 0.02 0.25 0.01 -0.00 -0.14 14 1 -0.23 -0.17 0.14 -0.16 -0.19 0.21 0.03 0.14 -0.05 15 1 -0.13 -0.07 0.04 0.09 -0.16 0.13 -0.12 0.49 -0.24 16 8 -0.01 0.04 -0.03 0.14 -0.07 -0.02 0.07 -0.04 0.03 17 1 -0.20 0.44 0.36 0.15 -0.14 0.01 -0.12 0.27 0.50 18 6 0.12 -0.11 -0.00 -0.11 0.10 0.02 -0.04 0.04 0.02 19 1 0.08 -0.07 -0.08 0.03 0.08 0.13 0.08 0.01 0.12 20 1 0.15 -0.15 0.00 -0.20 0.17 0.08 -0.11 0.10 0.06 21 1 0.17 -0.18 -0.03 -0.19 0.15 0.02 -0.11 0.09 0.02 22 1 0.10 -0.10 0.07 -0.11 0.06 0.00 -0.04 -0.01 -0.01 23 1 0.09 -0.13 0.00 -0.08 -0.00 -0.10 -0.02 -0.06 -0.10 16 17 18 A A A Frequencies -- 471.9184 557.9224 596.3374 Red. masses -- 3.2212 5.0881 6.1572 Frc consts -- 0.4227 0.9332 1.2901 IR Inten -- 27.3276 23.8714 12.1210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 0.02 -0.08 -0.14 -0.02 -0.03 0.01 2 8 -0.10 -0.12 0.07 0.16 -0.10 0.09 -0.13 -0.15 0.06 3 6 0.05 0.00 -0.01 0.15 0.07 0.30 0.12 0.20 0.03 4 6 0.08 -0.06 -0.09 -0.00 0.23 -0.20 0.20 -0.19 0.25 5 6 0.11 0.14 0.01 0.05 -0.04 -0.07 0.04 -0.03 -0.12 6 7 0.15 -0.01 0.12 -0.08 0.00 -0.02 -0.15 -0.00 -0.04 7 6 0.06 -0.03 -0.14 -0.09 -0.03 0.03 -0.18 -0.07 0.08 8 1 -0.20 -0.10 -0.17 -0.08 -0.03 0.03 -0.13 -0.06 0.09 9 1 0.25 -0.04 -0.38 -0.10 -0.03 0.05 -0.22 -0.08 0.13 10 1 -0.00 -0.06 -0.16 -0.08 -0.03 0.03 -0.13 -0.06 0.08 11 6 -0.10 -0.01 0.07 0.02 0.01 0.01 0.03 0.01 -0.02 12 1 -0.19 -0.09 -0.13 0.06 0.07 0.11 0.08 0.10 0.14 13 1 -0.15 -0.07 -0.06 0.07 0.05 0.05 0.11 0.07 0.06 14 1 -0.28 0.05 0.29 0.11 -0.03 -0.11 0.18 -0.06 -0.21 15 1 0.14 0.35 -0.06 0.13 -0.14 0.01 0.01 0.09 -0.18 16 8 -0.12 0.07 -0.01 -0.17 -0.05 -0.02 0.08 0.23 -0.18 17 1 -0.09 0.16 -0.20 -0.13 0.25 -0.46 0.12 0.27 -0.37 18 6 -0.01 0.01 -0.00 -0.02 0.02 0.01 0.02 -0.01 0.01 19 1 -0.02 0.00 0.00 0.21 -0.06 0.23 0.02 -0.01 0.01 20 1 -0.01 0.02 -0.03 -0.17 0.16 0.05 -0.00 0.03 -0.03 21 1 0.01 0.03 0.01 -0.15 0.17 0.05 0.07 0.00 0.03 22 1 0.02 -0.01 -0.08 -0.04 -0.03 -0.11 0.04 -0.05 -0.14 23 1 -0.02 0.09 0.08 -0.02 -0.01 -0.10 0.03 0.08 0.09 19 20 21 A A A Frequencies -- 699.4697 817.9561 820.4816 Red. masses -- 8.6519 2.9286 1.2088 Frc consts -- 2.4940 1.1544 0.4794 IR Inten -- 7.9769 48.3571 9.3370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.12 -0.00 -0.10 -0.10 -0.04 -0.03 0.05 2 8 -0.13 0.07 -0.14 0.10 0.01 0.19 -0.00 0.02 -0.06 3 6 -0.15 0.41 0.45 -0.05 -0.05 -0.08 0.01 0.01 0.02 4 6 -0.15 -0.27 -0.13 -0.09 -0.05 -0.02 0.02 0.01 0.00 5 6 -0.13 0.01 0.09 -0.12 -0.00 0.12 0.02 -0.00 -0.03 6 7 0.07 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.14 0.06 -0.06 0.05 0.03 -0.02 -0.01 -0.00 0.00 8 1 0.16 0.07 -0.06 0.10 0.04 -0.02 -0.02 -0.01 0.00 9 1 0.12 0.06 -0.04 0.00 0.01 0.03 0.00 -0.00 -0.01 10 1 0.12 0.06 -0.04 0.07 0.04 0.00 -0.01 -0.01 -0.00 11 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 12 1 -0.03 -0.05 -0.07 -0.01 -0.03 -0.06 0.00 0.01 0.02 13 1 -0.06 -0.04 -0.03 -0.02 -0.03 -0.03 0.00 0.01 0.01 14 1 -0.10 0.05 0.13 -0.04 0.01 0.03 0.01 -0.00 -0.00 15 1 -0.11 0.04 0.08 -0.17 0.06 0.06 0.04 -0.01 -0.02 16 8 0.11 -0.06 -0.10 0.04 0.13 -0.08 -0.01 -0.04 0.02 17 1 0.07 -0.07 0.06 0.04 -0.00 0.03 -0.01 -0.01 0.01 18 6 0.13 -0.09 0.04 0.01 -0.06 -0.04 -0.03 -0.02 0.03 19 1 0.16 -0.10 0.07 0.43 -0.09 0.26 0.02 0.17 -0.14 20 1 0.13 -0.09 0.05 -0.33 0.34 -0.12 -0.17 0.25 -0.31 21 1 0.12 -0.09 0.04 0.09 0.18 0.14 0.48 -0.08 0.16 22 1 0.08 -0.14 -0.07 -0.20 0.20 -0.30 -0.13 0.24 -0.38 23 1 0.09 -0.17 -0.14 0.16 0.12 0.10 0.45 0.04 0.25 22 23 24 A A A Frequencies -- 845.5811 899.3620 911.9707 Red. masses -- 3.9738 1.8454 2.1506 Frc consts -- 1.6740 0.8794 1.0538 IR Inten -- 34.6473 103.6473 38.6184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.01 -0.02 -0.07 0.02 0.02 0.08 2 8 -0.01 -0.00 -0.03 -0.08 0.08 0.03 0.09 -0.10 -0.06 3 6 0.03 0.00 0.02 -0.01 0.03 -0.03 0.02 -0.04 0.05 4 6 0.00 -0.03 -0.09 0.03 0.05 0.02 -0.06 0.01 -0.03 5 6 0.07 0.12 0.28 0.10 -0.14 0.02 -0.06 -0.12 0.10 6 7 0.01 0.11 0.00 -0.01 0.03 -0.02 -0.03 -0.01 -0.02 7 6 -0.16 -0.07 0.10 -0.02 -0.01 0.00 0.05 0.02 -0.04 8 1 -0.20 -0.10 0.12 -0.02 -0.02 0.01 0.13 0.05 -0.03 9 1 -0.17 -0.07 0.11 -0.01 -0.02 -0.00 -0.01 -0.01 0.04 10 1 -0.13 -0.06 0.08 0.00 -0.00 -0.00 0.09 0.05 0.00 11 6 0.10 -0.13 -0.28 -0.00 0.01 0.02 -0.01 0.01 0.03 12 1 0.07 -0.24 -0.43 -0.01 0.03 0.03 -0.02 0.04 0.05 13 1 -0.00 -0.18 -0.29 0.01 0.01 -0.01 -0.00 0.01 0.00 14 1 -0.01 -0.07 -0.14 0.01 0.00 -0.00 -0.01 0.02 0.02 15 1 0.12 0.38 0.20 -0.06 0.78 -0.44 -0.27 0.63 -0.31 16 8 -0.00 -0.01 0.01 -0.02 -0.05 0.04 0.03 0.07 -0.05 17 1 -0.01 0.03 -0.01 -0.03 -0.09 0.10 0.02 0.13 -0.08 18 6 -0.01 0.01 0.01 0.06 -0.05 -0.01 -0.08 0.08 0.02 19 1 -0.07 0.04 -0.06 0.22 -0.11 0.15 -0.35 0.17 -0.25 20 1 0.02 -0.01 -0.03 -0.03 0.03 0.04 0.08 -0.07 -0.06 21 1 0.04 -0.03 -0.00 -0.02 0.05 0.03 0.04 -0.10 -0.05 22 1 0.01 0.00 0.00 -0.07 0.04 -0.04 0.13 -0.09 0.04 23 1 0.03 -0.01 0.02 -0.05 0.03 -0.05 0.09 -0.06 0.05 25 26 27 A A A Frequencies -- 1029.0066 1061.0450 1072.9508 Red. masses -- 3.1837 2.3942 1.5059 Frc consts -- 1.9862 1.5881 1.0215 IR Inten -- 125.0489 666.9104 11.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.22 -0.06 0.02 -0.02 -0.03 0.00 -0.00 -0.00 2 8 -0.06 0.10 0.12 -0.07 0.06 -0.00 -0.01 0.01 -0.00 3 6 -0.03 0.04 -0.02 0.12 -0.02 -0.02 0.02 -0.00 -0.00 4 6 0.01 -0.00 0.02 0.05 -0.02 -0.02 0.01 -0.00 -0.01 5 6 0.04 0.00 -0.03 0.02 0.10 0.15 -0.00 0.01 0.01 6 7 0.01 0.01 0.00 -0.12 -0.08 -0.04 0.05 -0.01 -0.08 7 6 -0.01 -0.01 0.02 0.08 -0.01 -0.12 -0.07 -0.10 -0.04 8 1 -0.05 -0.02 0.01 0.42 0.23 -0.19 0.38 0.24 -0.14 9 1 0.02 0.01 -0.03 -0.19 0.02 0.20 -0.33 -0.02 0.28 10 1 -0.04 -0.02 -0.00 -0.03 0.07 0.17 -0.15 0.02 0.29 11 6 0.00 0.00 -0.00 -0.09 -0.04 0.02 0.05 0.10 0.08 12 1 0.00 -0.01 -0.02 -0.04 0.23 0.38 0.00 -0.22 -0.33 13 1 -0.00 -0.00 -0.01 0.17 0.07 -0.06 -0.22 -0.05 0.11 14 1 -0.00 0.00 0.01 0.16 -0.09 -0.34 -0.19 0.12 0.41 15 1 0.06 -0.04 0.00 0.01 0.01 0.19 -0.05 -0.03 0.01 16 8 -0.01 -0.01 0.00 0.00 -0.03 0.04 0.00 -0.01 0.01 17 1 -0.02 -0.14 0.14 -0.00 0.21 -0.18 -0.00 0.04 -0.03 18 6 -0.17 0.12 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.40 0.21 -0.29 0.00 0.01 -0.01 0.00 0.00 -0.00 20 1 -0.07 0.05 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.00 21 1 -0.12 -0.04 -0.14 0.02 -0.02 -0.00 0.00 -0.00 0.00 22 1 0.31 -0.30 0.01 -0.04 0.03 0.03 -0.01 0.01 0.01 23 1 0.36 -0.28 -0.04 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1103.9811 1119.7604 1133.0075 Red. masses -- 4.4553 1.2570 2.3179 Frc consts -- 3.1993 0.9286 1.7531 IR Inten -- 313.3459 3.1094 47.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.18 -0.01 0.00 -0.01 0.12 0.01 0.16 2 8 0.14 -0.14 -0.00 0.01 -0.00 0.00 -0.09 0.04 -0.09 3 6 -0.10 0.35 -0.19 -0.01 -0.01 0.01 0.06 -0.10 0.09 4 6 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.02 0.02 0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 6 7 -0.03 -0.01 -0.01 -0.01 0.00 0.03 0.01 0.00 0.01 7 6 0.02 -0.02 -0.04 0.07 -0.06 0.03 0.01 0.00 0.02 8 1 0.16 0.10 -0.08 -0.00 0.18 -0.17 -0.07 -0.02 0.01 9 1 -0.08 0.02 0.08 0.20 0.30 -0.17 0.07 0.04 -0.06 10 1 -0.04 0.02 0.09 -0.46 -0.13 0.16 -0.04 -0.02 -0.02 11 6 -0.03 -0.00 -0.00 -0.04 0.06 -0.07 0.00 0.02 -0.01 12 1 0.02 0.02 0.08 0.21 -0.22 -0.08 0.04 -0.06 -0.05 13 1 0.03 0.05 0.06 -0.09 0.16 0.49 -0.03 0.01 0.08 14 1 0.06 -0.06 -0.11 0.11 -0.30 -0.16 -0.01 -0.03 0.02 15 1 0.05 0.10 0.01 0.00 0.05 -0.02 -0.09 -0.00 -0.04 16 8 -0.06 -0.11 0.07 0.00 0.01 -0.01 0.03 0.02 -0.01 17 1 -0.07 -0.24 0.21 0.00 -0.03 0.03 0.03 0.22 -0.19 18 6 -0.04 -0.01 -0.13 0.01 0.00 0.01 -0.05 -0.05 -0.16 19 1 0.21 -0.15 0.19 -0.03 0.01 -0.02 0.35 -0.15 0.22 20 1 -0.28 0.17 0.08 0.04 -0.02 -0.00 -0.43 0.29 -0.00 21 1 -0.31 0.30 -0.03 0.03 -0.03 0.00 -0.27 0.35 0.02 22 1 0.19 -0.10 -0.00 -0.01 0.00 -0.02 0.04 0.06 0.26 23 1 0.11 -0.00 0.18 -0.01 0.01 -0.01 0.07 -0.03 0.13 31 32 33 A A A Frequencies -- 1163.7201 1173.2979 1188.2348 Red. masses -- 1.4168 1.5357 1.6340 Frc consts -- 1.1304 1.2456 1.3592 IR Inten -- 40.1329 24.3231 277.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.09 0.13 -0.06 -0.01 -0.02 -0.03 2 8 -0.01 0.01 0.01 -0.01 -0.06 0.03 -0.01 0.02 0.02 3 6 0.02 0.01 -0.02 -0.01 0.03 -0.02 0.08 0.07 -0.10 4 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 -0.02 5 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.09 -0.02 0.02 6 7 0.05 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.01 -0.03 7 6 -0.06 0.07 -0.04 0.00 -0.00 0.00 0.03 0.01 0.06 8 1 0.03 -0.18 0.18 -0.01 0.01 -0.01 -0.22 -0.06 0.04 9 1 -0.19 -0.32 0.17 0.01 0.02 -0.01 0.20 0.10 -0.16 10 1 0.46 0.14 -0.13 -0.02 -0.01 0.00 -0.11 -0.07 -0.09 11 6 -0.04 0.07 -0.06 0.00 -0.00 0.00 0.03 0.01 0.01 12 1 0.21 -0.23 -0.10 -0.01 0.01 0.00 -0.02 -0.03 -0.09 13 1 -0.09 0.15 0.46 0.00 -0.01 -0.02 -0.05 -0.05 -0.05 14 1 0.09 -0.30 -0.10 -0.00 0.01 0.01 -0.07 0.07 0.13 15 1 -0.07 0.01 -0.02 -0.02 0.01 -0.01 -0.47 -0.10 -0.09 16 8 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.02 -0.07 0.08 17 1 -0.00 0.11 -0.09 -0.00 -0.01 0.01 0.00 0.53 -0.45 18 6 -0.00 0.00 0.01 -0.07 -0.08 0.05 0.01 0.01 0.01 19 1 -0.01 0.01 -0.01 0.12 0.17 -0.09 -0.04 0.01 -0.02 20 1 0.01 -0.01 -0.01 -0.18 0.17 -0.25 0.05 -0.04 0.01 21 1 0.02 -0.02 0.00 0.34 -0.06 0.18 0.01 -0.04 -0.02 22 1 -0.01 -0.00 0.01 -0.13 0.15 0.51 -0.00 -0.02 -0.05 23 1 0.00 -0.02 -0.03 -0.06 -0.37 -0.43 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1238.2987 1294.5216 1327.8874 Red. masses -- 2.5946 1.1180 1.7364 Frc consts -- 2.3441 1.1038 1.8039 IR Inten -- 41.5414 2.6634 266.6697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.00 2 8 0.00 -0.01 -0.00 0.02 0.03 -0.01 0.02 0.00 0.02 3 6 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.12 -0.02 -0.01 4 6 0.01 -0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.04 5 6 0.04 0.04 0.08 0.00 -0.00 -0.00 0.00 -0.03 -0.05 6 7 0.20 0.01 -0.19 0.01 0.00 -0.00 0.11 0.08 0.02 7 6 -0.09 -0.04 0.09 -0.00 -0.00 -0.00 -0.05 -0.06 -0.02 8 1 -0.18 -0.07 0.08 0.01 0.00 -0.00 0.17 0.09 -0.05 9 1 0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.10 0.05 0.05 10 1 -0.09 -0.07 -0.03 -0.00 0.00 0.01 0.02 0.03 0.14 11 6 -0.14 0.01 0.08 -0.00 -0.00 0.00 -0.06 -0.05 -0.01 12 1 0.03 0.12 0.38 0.00 0.01 0.02 0.02 0.07 0.21 13 1 0.22 0.19 0.09 0.01 0.01 0.00 0.19 0.11 0.01 14 1 0.16 -0.08 -0.31 0.00 0.00 -0.01 0.05 0.04 -0.18 15 1 -0.57 -0.17 -0.09 0.02 0.01 0.00 0.40 0.12 0.04 16 8 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.05 -0.01 0.03 17 1 -0.01 -0.20 0.19 0.01 0.05 -0.06 0.04 0.53 -0.45 18 6 0.00 0.00 -0.00 -0.05 -0.06 0.03 0.00 0.01 -0.01 19 1 0.00 -0.00 0.00 0.08 0.08 -0.04 0.01 -0.02 0.02 20 1 -0.00 0.00 0.00 -0.15 0.12 -0.17 0.02 -0.03 0.04 21 1 -0.01 0.00 -0.00 0.21 -0.04 0.13 -0.00 0.01 -0.01 22 1 -0.02 0.02 0.01 0.49 -0.46 -0.11 0.04 -0.05 -0.03 23 1 -0.01 0.02 0.01 -0.45 0.42 0.09 0.16 -0.18 -0.07 37 38 39 A A A Frequencies -- 1366.0029 1398.6372 1416.4844 Red. masses -- 1.9179 1.2339 1.3395 Frc consts -- 2.1085 1.4221 1.5835 IR Inten -- 64.1478 3.0206 12.2362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.07 0.06 0.00 -0.08 0.06 -0.01 2 8 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.00 0.01 0.03 3 6 -0.04 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.02 0.01 4 6 -0.03 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.03 0.06 0.01 0.01 0.01 0.01 0.01 0.01 6 7 -0.03 -0.12 -0.18 -0.02 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.01 0.05 0.07 0.01 0.01 -0.00 0.01 0.01 -0.00 8 1 -0.21 -0.04 0.06 -0.02 -0.01 0.00 -0.02 -0.02 0.00 9 1 0.19 -0.13 -0.14 -0.01 -0.00 0.01 -0.01 -0.01 0.02 10 1 -0.06 -0.11 -0.29 -0.01 0.00 0.00 -0.02 0.00 0.00 11 6 -0.00 0.07 0.06 0.01 0.00 -0.00 0.01 0.00 0.00 12 1 -0.00 -0.07 -0.09 -0.01 0.00 -0.02 -0.01 0.00 -0.02 13 1 -0.13 -0.03 0.01 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 14 1 0.03 -0.08 0.06 0.00 -0.01 0.01 0.01 -0.02 0.01 15 1 0.71 0.25 0.24 -0.13 -0.05 -0.03 -0.10 -0.04 -0.02 16 8 0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 17 1 0.01 0.13 -0.12 -0.00 -0.05 0.05 -0.00 -0.02 0.02 18 6 -0.00 0.00 -0.00 -0.07 0.03 -0.06 0.10 -0.07 0.02 19 1 0.01 -0.01 0.01 0.31 -0.12 0.32 -0.28 0.07 -0.35 20 1 0.01 -0.01 0.01 0.17 -0.29 0.16 -0.28 0.32 0.02 21 1 0.01 0.00 0.00 0.36 -0.06 0.05 -0.34 0.25 0.06 22 1 0.04 -0.04 -0.01 0.32 -0.33 -0.07 0.28 -0.31 -0.09 23 1 0.05 -0.06 -0.02 0.36 -0.33 -0.09 0.32 -0.30 -0.11 40 41 42 A A A Frequencies -- 1444.7484 1462.0446 1473.8959 Red. masses -- 1.1473 1.2491 1.0457 Frc consts -- 1.4109 1.5731 1.3384 IR Inten -- 0.9606 11.9207 7.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.06 0.01 -0.01 0.01 0.00 -0.00 4 6 -0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.06 -0.01 0.01 -0.01 0.00 0.00 6 7 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.01 7 6 0.05 0.02 -0.03 -0.08 -0.03 0.05 -0.03 0.03 -0.01 8 1 -0.29 -0.21 0.05 0.36 0.33 -0.09 0.38 -0.17 0.27 9 1 -0.18 -0.12 0.26 0.24 0.09 -0.34 0.22 -0.27 -0.28 10 1 -0.29 -0.02 0.10 0.35 -0.03 -0.22 -0.21 0.03 0.17 11 6 0.02 -0.04 -0.08 0.00 -0.02 -0.06 0.02 -0.04 0.00 12 1 0.05 0.31 0.36 0.14 0.16 0.31 -0.32 0.13 -0.21 13 1 -0.02 0.07 0.39 0.04 0.05 0.17 -0.02 0.06 0.35 14 1 -0.32 0.15 0.36 -0.25 0.02 0.30 0.06 0.36 -0.22 15 1 0.07 0.03 0.02 0.10 0.05 0.06 0.01 0.01 0.01 16 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.10 0.08 -0.00 -0.01 0.01 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.00 0.01 21 1 0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 1 -0.00 0.00 -0.00 0.03 -0.04 -0.00 0.01 -0.00 -0.00 23 1 -0.00 0.00 -0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1475.8557 1479.7780 1490.1979 Red. masses -- 1.0384 1.0596 1.0515 Frc consts -- 1.3326 1.3670 1.3758 IR Inten -- 9.5606 24.7011 4.3836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.03 -0.02 0.01 2 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 6 7 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 0.00 -0.00 8 1 0.01 -0.00 0.00 -0.27 0.25 -0.28 0.00 -0.03 0.02 9 1 0.01 -0.00 -0.01 -0.16 0.16 0.21 0.00 -0.02 -0.00 10 1 -0.00 0.00 0.00 0.18 -0.08 -0.28 -0.03 0.00 0.02 11 6 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.01 0.00 0.00 12 1 -0.00 0.01 0.00 -0.18 -0.08 -0.26 0.05 -0.05 0.00 13 1 -0.01 -0.00 0.00 0.22 0.18 0.29 0.06 0.02 -0.04 14 1 -0.00 -0.00 0.00 0.01 0.49 -0.20 -0.01 0.01 0.01 15 1 -0.00 -0.00 -0.00 0.05 0.03 0.02 0.02 0.01 0.01 16 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.00 -0.00 0.01 18 6 -0.03 -0.03 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.04 19 1 0.43 0.50 -0.24 0.00 0.01 -0.01 -0.20 0.07 -0.22 20 1 0.34 -0.31 -0.20 -0.00 -0.01 0.01 -0.10 -0.14 0.59 21 1 -0.28 0.38 0.16 0.00 0.02 0.01 0.34 0.39 0.33 22 1 -0.02 0.01 -0.03 0.01 -0.01 -0.01 -0.04 0.13 -0.23 23 1 0.03 -0.00 0.03 0.01 -0.01 -0.00 -0.22 -0.08 -0.12 46 47 48 A A A Frequencies -- 1491.5582 1507.4054 1516.9908 Red. masses -- 1.0948 1.1112 1.0889 Frc consts -- 1.4350 1.4877 1.4764 IR Inten -- 41.5976 9.6303 2.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.08 2 8 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 3 6 0.04 0.01 -0.01 0.05 0.01 -0.01 -0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.04 -0.01 -0.01 -0.05 -0.01 0.01 -0.00 -0.00 -0.00 6 7 -0.01 0.01 0.00 0.01 -0.02 -0.03 0.01 0.01 0.00 7 6 0.01 0.02 -0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 8 1 0.09 -0.11 0.11 -0.19 -0.33 0.16 0.01 0.03 -0.02 9 1 0.04 -0.20 -0.03 0.03 0.57 -0.11 -0.01 -0.06 0.02 10 1 -0.21 -0.01 0.05 0.32 0.25 0.50 -0.04 -0.03 -0.05 11 6 -0.05 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 12 1 0.39 -0.45 -0.01 -0.02 -0.02 -0.03 -0.03 0.03 0.00 13 1 0.53 0.26 -0.22 0.03 0.03 0.04 -0.04 -0.03 -0.00 14 1 -0.15 0.21 0.11 0.00 0.06 -0.02 0.02 -0.03 -0.02 15 1 0.09 0.04 0.03 0.18 0.07 0.07 0.01 0.00 -0.00 16 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.06 0.05 -0.01 -0.06 0.05 0.00 0.00 -0.01 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 19 1 0.02 -0.01 0.02 -0.00 0.00 -0.01 -0.08 0.02 -0.09 20 1 0.01 0.01 -0.05 -0.00 -0.00 0.01 -0.03 -0.06 0.23 21 1 -0.03 -0.03 -0.03 0.01 0.01 0.01 0.14 0.14 0.13 22 1 0.02 -0.05 0.05 0.01 -0.04 0.06 -0.10 -0.17 0.62 23 1 0.06 0.02 0.03 0.05 0.03 0.03 0.37 0.41 0.35 49 50 51 A A A Frequencies -- 1548.5138 2007.3705 2964.0867 Red. masses -- 2.2976 11.0155 1.0560 Frc consts -- 3.2461 26.1522 5.4663 IR Inten -- 59.8835 1098.5273 61.3239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.00 0.00 2 8 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.18 -0.03 0.03 -0.42 -0.09 0.09 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.74 0.12 -0.16 -0.00 -0.00 0.00 5 6 0.22 0.07 0.02 -0.34 -0.05 0.08 0.00 0.00 -0.00 6 7 -0.12 -0.08 -0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.00 7 6 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.00 0.03 -0.01 8 1 0.04 -0.04 0.05 -0.00 -0.02 -0.00 -0.03 0.07 0.08 9 1 0.12 0.24 -0.19 0.02 -0.01 0.02 -0.09 0.00 -0.07 10 1 0.30 0.10 0.08 -0.08 0.01 0.02 0.10 -0.40 0.15 11 6 0.01 -0.00 -0.02 -0.00 -0.00 0.01 0.03 -0.05 0.00 12 1 0.16 -0.15 -0.02 -0.00 -0.03 -0.00 -0.09 -0.11 0.09 13 1 0.25 0.16 0.15 -0.00 0.01 -0.07 -0.40 0.72 -0.19 14 1 -0.23 0.29 0.23 0.02 -0.01 -0.01 0.15 0.02 0.10 15 1 -0.42 -0.17 -0.14 -0.04 0.10 0.15 -0.00 0.00 0.01 16 8 0.03 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 17 1 0.02 0.21 -0.18 -0.01 0.14 -0.13 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 20 1 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.06 0.03 0.07 -0.04 0.02 0.02 -0.00 -0.00 -0.00 23 1 0.00 0.07 0.04 -0.01 0.03 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 2968.3518 3017.6486 3033.2588 Red. masses -- 1.0582 1.0558 1.0347 Frc consts -- 5.4937 5.6644 5.6092 IR Inten -- 181.4898 44.2192 25.5360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.06 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.05 -0.11 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.13 -0.01 0.11 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.18 0.78 -0.29 -0.00 0.01 -0.00 0.00 -0.00 0.00 11 6 0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.04 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.22 0.38 -0.09 -0.00 0.01 -0.00 0.00 -0.00 0.00 14 1 0.06 0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.02 -0.02 19 1 0.00 -0.00 -0.00 0.02 -0.04 -0.05 0.22 -0.37 -0.37 20 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.41 0.40 0.14 21 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.17 -0.28 0.47 22 1 -0.01 -0.01 -0.00 0.54 0.50 0.17 -0.01 -0.01 -0.00 23 1 0.00 0.00 -0.00 -0.19 -0.34 0.52 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.3936 3066.2092 3071.4085 Red. masses -- 1.1082 1.0767 1.0744 Frc consts -- 6.0952 5.9639 5.9714 IR Inten -- 23.9192 42.7108 35.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.07 0.04 -0.01 0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 0.13 -0.32 -0.43 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.61 0.05 0.50 -0.02 -0.00 -0.02 10 1 0.00 -0.00 0.00 0.05 -0.23 0.08 -0.01 0.03 -0.01 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.06 12 1 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.43 -0.40 0.35 13 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.12 -0.20 0.05 14 1 0.00 0.00 0.00 0.02 0.01 0.01 0.55 0.15 0.37 15 1 -0.00 0.00 0.00 -0.02 0.02 0.04 -0.01 0.01 0.03 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.12 0.12 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.06 0.09 -0.16 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.44 -0.40 -0.16 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.20 -0.38 0.60 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3098.3615 3102.9097 3103.9238 Red. masses -- 1.1014 1.1043 1.0883 Frc consts -- 6.2296 6.2645 6.1776 IR Inten -- 32.9527 47.5947 16.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.07 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.14 -0.18 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 -0.01 -0.13 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.33 0.34 0.82 16 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.06 -0.07 0.06 0.06 -0.04 0.00 0.00 0.00 19 1 -0.33 0.52 0.51 -0.04 0.09 0.07 0.00 -0.00 -0.00 20 1 0.36 0.33 0.11 -0.42 -0.40 -0.16 -0.00 -0.00 -0.00 21 1 -0.09 -0.16 0.23 -0.20 -0.36 0.61 -0.00 -0.00 0.00 22 1 0.06 0.05 0.02 -0.12 -0.11 -0.04 -0.00 -0.00 -0.00 23 1 -0.01 -0.01 0.02 -0.05 -0.10 0.16 0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3110.7211 3114.5886 3773.3412 Red. masses -- 1.1012 1.1043 1.0652 Frc consts -- 6.2783 6.3118 8.9361 IR Inten -- 31.5473 27.7576 103.8982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.04 -0.07 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 8 1 -0.20 0.45 0.59 -0.02 0.06 0.08 0.00 0.00 -0.00 9 1 0.41 0.02 0.33 0.06 0.00 0.05 0.00 0.00 -0.00 10 1 -0.02 0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 11 6 0.01 0.01 0.00 -0.08 -0.05 -0.00 0.00 -0.00 -0.00 12 1 -0.06 -0.06 0.05 0.42 0.42 -0.37 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.00 14 1 -0.08 -0.02 -0.05 0.56 0.14 0.39 0.00 0.00 0.00 15 1 -0.11 0.12 0.28 -0.01 0.01 0.03 0.00 0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.01 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.95 0.22 0.23 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 767.781422 3196.028292 3495.410884 X 0.999982 -0.005177 -0.003115 Y 0.005261 0.999609 0.027471 Z 0.002972 -0.027487 0.999618 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11281 0.02710 0.02478 Rotational constants (GHZ): 2.35059 0.56468 0.51632 Zero-point vibrational energy 509600.0 (Joules/Mol) 121.79732 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.91 57.83 95.48 114.13 134.50 (Kelvin) 228.28 267.84 297.07 321.96 352.16 459.09 482.41 497.53 535.72 595.65 678.99 802.73 858.00 1006.38 1176.86 1180.49 1216.60 1293.98 1312.12 1480.51 1526.61 1543.74 1588.38 1611.09 1630.15 1674.33 1688.11 1709.60 1781.64 1862.53 1910.53 1965.37 2012.33 2038.01 2078.67 2103.56 2120.61 2123.43 2129.07 2144.06 2146.02 2168.82 2182.61 2227.97 2888.16 4264.66 4270.80 4341.72 4364.18 4396.03 4411.59 4419.07 4457.85 4464.39 4465.85 4475.63 4481.20 5429.00 Zero-point correction= 0.194096 (Hartree/Particle) Thermal correction to Energy= 0.206896 Thermal correction to Enthalpy= 0.207840 Thermal correction to Gibbs Free Energy= 0.153494 Sum of electronic and zero-point Energies= -479.655259 Sum of electronic and thermal Energies= -479.642459 Sum of electronic and thermal Enthalpies= -479.641515 Sum of electronic and thermal Free Energies= -479.695861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.829 43.886 114.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.529 Vibrational 128.052 37.924 43.067 Vibration 1 0.593 1.985 6.087 Vibration 2 0.594 1.981 5.250 Vibration 3 0.598 1.970 4.258 Vibration 4 0.600 1.963 3.908 Vibration 5 0.602 1.954 3.586 Vibration 6 0.621 1.893 2.566 Vibration 7 0.632 1.859 2.266 Vibration 8 0.641 1.831 2.075 Vibration 9 0.649 1.805 1.928 Vibration 10 0.660 1.771 1.768 Vibration 11 0.705 1.637 1.315 Vibration 12 0.716 1.605 1.234 Vibration 13 0.724 1.584 1.185 Vibration 14 0.744 1.529 1.070 Vibration 15 0.778 1.440 0.913 Vibration 16 0.829 1.312 0.732 Vibration 17 0.913 1.122 0.528 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.249894D-70 -70.602244 -162.567674 Total V=0 0.474039D+19 18.675814 43.002650 Vib (Bot) 0.354281D-84 -84.450652 -194.454811 Vib (Bot) 1 0.785899D+01 0.895367 2.061659 Vib (Bot) 2 0.514781D+01 0.711622 1.638571 Vib (Bot) 3 0.310925D+01 0.492656 1.134383 Vib (Bot) 4 0.259651D+01 0.414390 0.954168 Vib (Bot) 5 0.219796D+01 0.342021 0.787532 Vib (Bot) 6 0.127471D+01 0.105413 0.242722 Vib (Bot) 7 0.107661D+01 0.032059 0.073818 Vib (Bot) 8 0.963275D+00 -0.016250 -0.037416 Vib (Bot) 9 0.882524D+00 -0.054274 -0.124970 Vib (Bot) 10 0.799346D+00 -0.097265 -0.223962 Vib (Bot) 11 0.589458D+00 -0.229547 -0.528551 Vib (Bot) 12 0.555436D+00 -0.255366 -0.588002 Vib (Bot) 13 0.534997D+00 -0.271649 -0.625495 Vib (Bot) 14 0.488166D+00 -0.311432 -0.717099 Vib (Bot) 15 0.426072D+00 -0.370517 -0.853147 Vib (Bot) 16 0.356844D+00 -0.447522 -1.030457 Vib (Bot) 17 0.279136D+00 -0.554183 -1.276055 Vib (Bot) 18 0.251337D+00 -0.599743 -1.380960 Vib (V=0) 0.672057D+05 4.827406 11.115513 Vib (V=0) 1 0.837488D+01 0.922979 2.125237 Vib (V=0) 2 0.567203D+01 0.753739 1.735547 Vib (V=0) 3 0.364920D+01 0.562198 1.294508 Vib (V=0) 4 0.314421D+01 0.497512 1.145564 Vib (V=0) 5 0.275412D+01 0.439983 1.013097 Vib (V=0) 6 0.186927D+01 0.271672 0.625547 Vib (V=0) 7 0.168705D+01 0.227128 0.522982 Vib (V=0) 8 0.158531D+01 0.200114 0.460780 Vib (V=0) 9 0.151432D+01 0.180218 0.414967 Vib (V=0) 10 0.144284D+01 0.159219 0.366616 Vib (V=0) 11 0.127296D+01 0.104813 0.241342 Vib (V=0) 12 0.124733D+01 0.095983 0.221009 Vib (V=0) 13 0.123227D+01 0.090706 0.208859 Vib (V=0) 14 0.119879D+01 0.078743 0.181312 Vib (V=0) 15 0.115692D+01 0.063301 0.145757 Vib (V=0) 16 0.111428D+01 0.046994 0.108207 Vib (V=0) 17 0.107264D+01 0.030454 0.070123 Vib (V=0) 18 0.105962D+01 0.025149 0.057907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.104838D+07 6.020519 13.862757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003635 0.000006029 0.000000145 2 8 0.000008502 -0.000002767 -0.000012120 3 6 -0.000016759 0.000001798 0.000009187 4 6 0.000010285 -0.000006047 -0.000005562 5 6 -0.000000991 0.000002744 -0.000007990 6 7 -0.000003435 -0.000002825 0.000003990 7 6 -0.000003919 -0.000000321 -0.000002592 8 1 0.000000528 0.000000151 -0.000000654 9 1 -0.000000393 0.000000797 0.000000903 10 1 -0.000000083 -0.000000131 0.000001283 11 6 0.000000621 -0.000002152 0.000000592 12 1 0.000001494 0.000000570 0.000002027 13 1 0.000000637 0.000000856 0.000000461 14 1 0.000000514 -0.000000465 -0.000000166 15 1 -0.000001069 0.000001649 0.000002999 16 8 -0.000006501 0.000000091 0.000009261 17 1 0.000014569 0.000006102 -0.000001040 18 6 -0.000000512 -0.000001006 0.000000875 19 1 0.000000912 -0.000001473 0.000000333 20 1 0.000002937 0.000002033 -0.000001280 21 1 -0.000001153 0.000000230 -0.000001590 22 1 -0.000001616 -0.000004259 0.000002016 23 1 -0.000000935 -0.000001604 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016759 RMS 0.000004522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015594 RMS 0.000003358 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00108 0.00222 0.00253 0.00288 Eigenvalues --- 0.00302 0.00618 0.00802 0.01193 0.02569 Eigenvalues --- 0.04295 0.04306 0.04437 0.04663 0.05929 Eigenvalues --- 0.06006 0.06076 0.06106 0.06172 0.06187 Eigenvalues --- 0.07784 0.09596 0.11914 0.12289 0.12321 Eigenvalues --- 0.12531 0.13125 0.13298 0.15303 0.15751 Eigenvalues --- 0.15876 0.16407 0.16501 0.16981 0.17168 Eigenvalues --- 0.19700 0.19758 0.20596 0.21839 0.23520 Eigenvalues --- 0.24768 0.29161 0.30950 0.31120 0.31212 Eigenvalues --- 0.32335 0.33307 0.33371 0.33489 0.33609 Eigenvalues --- 0.33781 0.33849 0.34143 0.34315 0.34637 Eigenvalues --- 0.35890 0.36320 0.36618 0.40568 0.42500 Eigenvalues --- 0.51473 0.63037 0.69389 Angle between quadratic step and forces= 85.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015348 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74018 0.00000 0.00000 0.00001 0.00001 2.74019 R2 2.85789 -0.00000 0.00000 -0.00001 -0.00001 2.85788 R3 2.06738 -0.00000 0.00000 -0.00001 -0.00001 2.06736 R4 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R5 2.60010 -0.00001 0.00000 -0.00005 -0.00005 2.60005 R6 2.46047 0.00000 0.00000 0.00001 0.00001 2.46047 R7 2.61193 -0.00001 0.00000 -0.00002 -0.00002 2.61191 R8 2.49323 -0.00001 0.00000 -0.00002 -0.00002 2.49322 R9 2.61273 -0.00001 0.00000 -0.00001 -0.00001 2.61272 R10 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R11 2.75260 -0.00000 0.00000 -0.00001 -0.00001 2.75259 R12 2.74294 -0.00000 0.00000 -0.00001 -0.00001 2.74293 R13 2.06025 -0.00000 0.00000 0.00000 0.00000 2.06025 R14 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R15 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 R16 2.06008 -0.00000 0.00000 -0.00001 -0.00001 2.06008 R17 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 R18 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R19 1.82892 -0.00002 0.00000 -0.00003 -0.00003 1.82889 R20 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06402 R21 2.06307 -0.00000 0.00000 -0.00001 -0.00001 2.06306 R22 2.06272 -0.00000 0.00000 -0.00000 -0.00000 2.06271 A1 1.88901 0.00000 0.00000 -0.00001 -0.00001 1.88900 A2 1.88653 -0.00000 0.00000 -0.00002 -0.00002 1.88650 A3 1.90920 -0.00000 0.00000 -0.00001 -0.00001 1.90920 A4 1.94400 0.00000 0.00000 0.00001 0.00001 1.94401 A5 1.94043 -0.00000 0.00000 0.00000 0.00000 1.94043 A6 1.89375 0.00000 0.00000 0.00003 0.00003 1.89378 A7 2.00583 0.00001 0.00000 0.00006 0.00006 2.00589 A8 2.16566 0.00001 0.00000 0.00006 0.00006 2.16572 A9 1.97053 -0.00000 0.00000 0.00000 0.00000 1.97054 A10 2.14699 -0.00001 0.00000 -0.00006 -0.00006 2.14692 A11 3.03910 0.00000 0.00000 0.00011 0.00011 3.03920 A12 2.22353 0.00000 0.00000 0.00002 0.00002 2.22355 A13 2.08562 -0.00000 0.00000 -0.00001 -0.00001 2.08561 A14 1.97384 -0.00000 0.00000 -0.00001 -0.00001 1.97383 A15 2.04593 0.00000 0.00000 -0.00002 -0.00002 2.04592 A16 2.05439 0.00000 0.00000 0.00002 0.00002 2.05441 A17 2.01689 -0.00000 0.00000 -0.00002 -0.00002 2.01687 A18 1.91390 -0.00000 0.00000 0.00001 0.00001 1.91391 A19 1.91309 0.00000 0.00000 -0.00001 -0.00001 1.91308 A20 1.96105 0.00000 0.00000 0.00001 0.00001 1.96106 A21 1.89168 -0.00000 0.00000 -0.00001 -0.00001 1.89168 A22 1.89151 -0.00000 0.00000 0.00000 0.00000 1.89151 A23 1.89119 -0.00000 0.00000 -0.00001 -0.00001 1.89119 A24 1.91386 -0.00000 0.00000 -0.00001 -0.00001 1.91385 A25 1.95758 0.00000 0.00000 0.00001 0.00001 1.95758 A26 1.90740 -0.00000 0.00000 0.00000 0.00000 1.90740 A27 1.88799 0.00000 0.00000 0.00001 0.00001 1.88800 A28 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A29 1.89632 -0.00000 0.00000 -0.00001 -0.00001 1.89631 A30 1.87885 -0.00000 0.00000 -0.00000 -0.00000 1.87885 A31 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A32 1.93730 -0.00000 0.00000 -0.00001 -0.00001 1.93729 A33 1.93511 0.00000 0.00000 0.00001 0.00001 1.93512 A34 1.88982 0.00000 0.00000 0.00000 0.00000 1.88982 A35 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A36 1.89564 0.00000 0.00000 0.00001 0.00001 1.89564 D1 3.09036 0.00000 0.00000 0.00001 0.00001 3.09037 D2 -1.08518 -0.00000 0.00000 -0.00000 -0.00000 -1.08518 D3 0.97368 0.00000 0.00000 0.00001 0.00001 0.97370 D4 3.12786 -0.00000 0.00000 -0.00001 -0.00001 3.12785 D5 -1.06782 -0.00000 0.00000 -0.00002 -0.00002 -1.06783 D6 1.04079 -0.00000 0.00000 -0.00001 -0.00001 1.04077 D7 1.05633 0.00000 0.00000 0.00002 0.00002 1.05635 D8 -3.13935 0.00000 0.00000 0.00001 0.00001 -3.13933 D9 -1.03074 0.00000 0.00000 0.00002 0.00002 -1.03073 D10 -1.05807 -0.00000 0.00000 -0.00002 -0.00002 -1.05810 D11 1.02944 -0.00000 0.00000 -0.00003 -0.00003 1.02941 D12 3.13804 -0.00000 0.00000 -0.00002 -0.00002 3.13802 D13 1.76564 0.00000 0.00000 -0.00006 -0.00006 1.76558 D14 -1.37944 0.00000 0.00000 -0.00006 -0.00006 -1.37950 D15 2.31312 -0.00000 0.00000 -0.00148 -0.00148 2.31164 D16 -0.82465 -0.00000 0.00000 -0.00148 -0.00148 -0.82612 D17 -0.39075 0.00000 0.00000 0.00016 0.00016 -0.39058 D18 2.74741 0.00000 0.00000 0.00016 0.00016 2.74757 D19 2.24198 0.00000 0.00000 0.00145 0.00145 2.24344 D20 -0.87656 -0.00000 0.00000 0.00143 0.00143 -0.87513 D21 2.66034 -0.00000 0.00000 0.00004 0.00004 2.66039 D22 0.13125 -0.00000 0.00000 0.00007 0.00007 0.13133 D23 -0.50306 0.00000 0.00000 0.00007 0.00007 -0.50299 D24 -3.03215 0.00000 0.00000 0.00010 0.00010 -3.03205 D25 0.68036 0.00000 0.00000 0.00031 0.00031 0.68067 D26 2.75506 0.00000 0.00000 0.00030 0.00030 2.75536 D27 -1.42436 0.00000 0.00000 0.00029 0.00029 -1.42407 D28 -3.06070 0.00000 0.00000 0.00030 0.00030 -3.06040 D29 -0.98600 0.00000 0.00000 0.00028 0.00028 -0.98572 D30 1.11777 0.00000 0.00000 0.00028 0.00028 1.11804 D31 -0.85888 0.00000 0.00000 0.00024 0.00024 -0.85864 D32 1.23910 0.00000 0.00000 0.00025 0.00025 1.23935 D33 -2.94001 0.00000 0.00000 0.00025 0.00025 -2.93976 D34 2.88519 0.00000 0.00000 0.00027 0.00027 2.88546 D35 -1.30001 0.00000 0.00000 0.00028 0.00028 -1.29974 D36 0.80407 0.00000 0.00000 0.00028 0.00028 0.80434 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.811244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3759 -DE/DX = 0.0 ! ! R6 R(3,4) 1.302 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3194 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3826 -DE/DX = 0.0 ! ! R10 R(5,15) 1.0889 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4566 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4515 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0992 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0998 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9678 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0917 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.2321 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.09 -DE/DX = 0.0 ! ! A3 A(2,1,23) 109.3892 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.3828 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.1785 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.5041 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9256 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0833 -DE/DX = 0.0 ! ! A9 A(2,3,16) 112.9032 -DE/DX = 0.0 ! ! A10 A(4,3,16) 123.0132 -DE/DX = 0.0 ! ! A11 A(3,4,5) 174.1275 -DE/DX = 0.0 ! ! A12 A(4,5,6) 127.399 -DE/DX = 0.0 ! ! A13 A(4,5,15) 119.497 -DE/DX = 0.0 ! ! A14 A(6,5,15) 113.0926 -DE/DX = 0.0 ! ! A15 A(5,6,7) 117.2234 -DE/DX = 0.0 ! ! A16 A(5,6,11) 117.7081 -DE/DX = 0.0 ! ! A17 A(7,6,11) 115.559 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.6585 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.6119 -DE/DX = 0.0 ! ! A20 A(6,7,10) 112.3598 -DE/DX = 0.0 ! ! A21 A(8,7,9) 108.3855 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.3753 -DE/DX = 0.0 ! ! A23 A(9,7,10) 108.3575 -DE/DX = 0.0 ! ! A24 A(6,11,12) 109.6559 -DE/DX = 0.0 ! ! A25 A(6,11,13) 112.1608 -DE/DX = 0.0 ! ! A26 A(6,11,14) 109.2861 -DE/DX = 0.0 ! ! A27 A(12,11,13) 108.1739 -DE/DX = 0.0 ! ! A28 A(12,11,14) 108.85 -DE/DX = 0.0 ! ! A29 A(13,11,14) 108.651 -DE/DX = 0.0 ! ! A30 A(3,16,17) 107.6502 -DE/DX = 0.0 ! ! A31 A(1,18,19) 109.6749 -DE/DX = 0.0 ! ! A32 A(1,18,20) 110.9991 -DE/DX = 0.0 ! ! A33 A(1,18,21) 110.8738 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.2787 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.3218 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.6121 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 177.0647 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -62.176 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 55.788 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) 179.213 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -61.1814 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 59.6326 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.5231 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.8713 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.0573 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.6232 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 58.9824 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.7964 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 101.1637 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -79.0359 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 132.5319 -DE/DX = 0.0 ! ! D16 D(16,3,4,5) -47.2489 -DE/DX = 0.0 ! ! D17 D(2,3,16,17) -22.3881 -DE/DX = 0.0 ! ! D18 D(4,3,16,17) 157.4147 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 128.4561 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -50.2233 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 152.4263 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) 7.5202 -DE/DX = 0.0 ! ! D23 D(15,5,6,7) -28.8232 -DE/DX = 0.0 ! ! D24 D(15,5,6,11) -173.7293 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 38.9818 -DE/DX = 0.0 ! ! D26 D(5,6,7,9) 157.8533 -DE/DX = 0.0 ! ! D27 D(5,6,7,10) -81.6098 -DE/DX = 0.0 ! ! D28 D(11,6,7,8) -175.3651 -DE/DX = 0.0 ! ! D29 D(11,6,7,9) -56.4937 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 64.0432 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) -49.2102 -DE/DX = 0.0 ! ! D32 D(5,6,11,13) 70.995 -DE/DX = 0.0 ! ! D33 D(5,6,11,14) -168.4501 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 165.3095 -DE/DX = 0.0 ! ! D35 D(7,6,11,13) -74.4853 -DE/DX = 0.0 ! ! D36 D(7,6,11,14) 46.0696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.990076D+00 0.251652D+01 0.839421D+01 x 0.905753D-01 0.230219D+00 0.767929D+00 y 0.982217D+00 0.249655D+01 0.832758D+01 z 0.854157D-01 0.217105D+00 0.724184D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141377D+03 0.209500D+02 0.233100D+02 aniso 0.868878D+02 0.128754D+02 0.143259D+02 xx 0.194885D+03 0.288790D+02 0.321322D+02 yx 0.104102D+02 0.154263D+01 0.171640D+01 yy 0.117460D+03 0.174058D+02 0.193666D+02 zx 0.156135D+02 0.231368D+01 0.257432D+01 zy 0.299944D+01 0.444471D+00 0.494540D+00 zz 0.111787D+03 0.165651D+02 0.184311D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.24504385 0.36028560 1.41630751 8 2.41599501 -0.98485431 -0.66409228 6 4.64873114 0.04121807 -1.51414116 6 6.87555346 -0.82988280 -0.93419824 6 9.18822240 -1.69757200 -0.59525457 7 10.97576714 -0.83017136 1.10139973 6 12.84904254 -2.63973132 1.99198548 1 13.42173840 -3.86575799 0.43843870 1 14.51421374 -1.63306013 2.67380381 1 12.12738456 -3.83002474 3.53365935 6 10.18812605 1.05520939 2.93133409 1 9.19165737 2.58041621 1.96969810 1 8.92186542 0.26374643 4.37683049 1 11.85136064 1.83237209 3.86652036 1 9.86986052 -3.24837813 -1.76340760 8 4.29017405 2.10824388 -3.07011000 1 2.60134532 1.99455027 -3.76285027 6 -1.23615428 -0.92035749 2.02551020 1 -2.14554409 0.04353321 3.60795920 1 -2.51620091 -0.85927064 0.40871602 1 -0.93567220 -2.89166761 2.55318446 1 2.53890589 0.30211169 3.02769925 1 0.95418930 2.33459098 0.87967948 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.990076D+00 0.251652D+01 0.839421D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.990076D+00 0.251652D+01 0.839421D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.141377D+03 0.209500D+02 0.233100D+02 aniso 0.868878D+02 0.128754D+02 0.143259D+02 xx 0.189134D+03 0.280268D+02 0.311840D+02 yx -0.209185D+02 -0.309980D+01 -0.344899D+01 yy 0.114282D+03 0.169349D+02 0.188426D+02 zx 0.181538D+02 0.269011D+01 0.299315D+01 zy -0.533681D+01 -0.790834D+00 -0.879921D+00 zz 0.120716D+03 0.178882D+02 0.199033D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 enol ( THF,298)\\0,1\C,0.7064082819,0.7063995141,-0.184756359\O,1.2800327941, -0.5044266423,0.3697475964\C,2.3659263784,-0.9983702567,-0.3158125792\ C,3.6018200125,-0.8356864726,0.0601691563\C,4.8709739161,-0.8031475273 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BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 1 hours 13 minutes 8.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 36.2 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 13:52:26 2026.