Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513447/Gau-13082.inp" -scrdir="/scratch/webmo-13362/513447/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13083. 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 1-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------------------------------- C6H13O(+1) pinacol rearrangement cation 1 to 2 TS ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 5 D3 0 H 4 B6 3 A5 5 D4 0 H 1 B7 3 A6 7 D5 0 H 1 B8 3 A7 8 D6 0 H 1 B9 3 A8 8 D7 0 C 2 B10 3 A9 10 D8 0 H 11 B11 2 A10 10 D9 0 H 11 B12 2 A11 12 D10 0 H 11 B13 2 A12 12 D11 0 C 2 B14 3 A13 11 D12 0 H 15 B15 2 A14 14 D13 0 H 15 B16 2 A15 16 D14 0 H 15 B17 2 A16 16 D15 0 O 3 B18 1 A17 2 D16 0 H 19 B19 3 A18 18 D17 0 Variables: B1 2.055 B2 1.692 B3 1.52079 B4 1.09368 B5 1.09403 B6 1.08955 B7 1.09276 B8 1.08726 B9 1.09294 B10 1.48883 B11 1.09146 B12 1.0893 B13 1.10155 B14 1.48753 B15 1.09405 B16 1.10046 B17 1.08819 B18 1.38299 B19 0.97216 A1 43.48669 A2 109.53988 A3 108.37121 A4 109.3653 A5 113.2543 A6 118.66394 A7 110.08753 A8 97.84451 A9 119.61967 A10 112.02537 A11 112.8792 A12 105.18375 A13 122.82667 A14 110.90611 A15 105.76663 A16 114.69438 A17 110.71492 A18 109.23455 D1 -122.44394 D2 82.48517 D3 118.38265 D4 -121.07697 D5 -139.04153 D6 129.0726 D7 -113.93803 D8 84.52281 D9 -106.25539 D10 126.88068 D11 -117.02648 D12 175.92399 D13 -83.83442 D14 115.11171 D15 -125.74332 D16 111.18127 D17 -154.1689 Add virtual bond connecting atoms C3 and C1 Dist= 3.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.692 estimate D2E/DX2 ! ! R2 R(1,8) 1.0928 estimate D2E/DX2 ! ! R3 R(1,9) 1.0873 estimate D2E/DX2 ! ! R4 R(1,10) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.4284 estimate D2E/DX2 ! ! R6 R(2,11) 1.4888 estimate D2E/DX2 ! ! R7 R(2,15) 1.4875 estimate D2E/DX2 ! ! R8 R(3,4) 1.5208 estimate D2E/DX2 ! ! R9 R(3,19) 1.383 estimate D2E/DX2 ! ! R10 R(4,5) 1.0937 estimate D2E/DX2 ! ! R11 R(4,6) 1.094 estimate D2E/DX2 ! ! R12 R(4,7) 1.0895 estimate D2E/DX2 ! ! R13 R(11,12) 1.0915 estimate D2E/DX2 ! ! R14 R(11,13) 1.0893 estimate D2E/DX2 ! ! R15 R(11,14) 1.1016 estimate D2E/DX2 ! ! R16 R(15,16) 1.094 estimate D2E/DX2 ! ! R17 R(15,17) 1.1005 estimate D2E/DX2 ! ! R18 R(15,18) 1.0882 estimate D2E/DX2 ! ! R19 R(19,20) 0.9722 estimate D2E/DX2 ! ! A1 A(3,1,8) 118.6639 estimate D2E/DX2 ! ! A2 A(3,1,9) 110.0875 estimate D2E/DX2 ! ! A3 A(3,1,10) 97.8445 estimate D2E/DX2 ! ! A4 A(8,1,9) 110.7733 estimate D2E/DX2 ! ! A5 A(8,1,10) 106.6918 estimate D2E/DX2 ! ! A6 A(9,1,10) 112.0462 estimate D2E/DX2 ! ! A7 A(3,2,11) 119.6197 estimate D2E/DX2 ! ! A8 A(3,2,15) 122.8267 estimate D2E/DX2 ! ! A9 A(11,2,15) 117.4343 estimate D2E/DX2 ! ! A10 A(1,3,2) 81.9098 estimate D2E/DX2 ! ! A11 A(1,3,4) 109.5399 estimate D2E/DX2 ! ! A12 A(1,3,19) 110.7149 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.2036 estimate D2E/DX2 ! ! A14 A(2,3,19) 112.6051 estimate D2E/DX2 ! ! A15 A(4,3,19) 113.858 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.3712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.3653 estimate D2E/DX2 ! ! A18 A(3,4,7) 113.2543 estimate D2E/DX2 ! ! A19 A(5,4,6) 108.7294 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.005 estimate D2E/DX2 ! ! A21 A(6,4,7) 108.0312 estimate D2E/DX2 ! ! A22 A(2,11,12) 112.0254 estimate D2E/DX2 ! ! A23 A(2,11,13) 112.8792 estimate D2E/DX2 ! ! A24 A(2,11,14) 105.1837 estimate D2E/DX2 ! ! A25 A(12,11,13) 111.517 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.9575 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.813 estimate D2E/DX2 ! ! A28 A(2,15,16) 110.9061 estimate D2E/DX2 ! ! A29 A(2,15,17) 105.7666 estimate D2E/DX2 ! ! A30 A(2,15,18) 114.6944 estimate D2E/DX2 ! ! A31 A(16,15,17) 106.5332 estimate D2E/DX2 ! ! A32 A(16,15,18) 110.2865 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.1989 estimate D2E/DX2 ! ! A34 A(3,19,20) 109.2346 estimate D2E/DX2 ! ! D1 D(8,1,3,2) -38.4392 estimate D2E/DX2 ! ! D2 D(8,1,3,4) -160.8831 estimate D2E/DX2 ! ! D3 D(8,1,3,19) 72.7421 estimate D2E/DX2 ! ! D4 D(9,1,3,2) 90.6334 estimate D2E/DX2 ! ! D5 D(9,1,3,4) -31.8105 estimate D2E/DX2 ! ! D6 D(9,1,3,19) -158.1853 estimate D2E/DX2 ! ! D7 D(10,1,3,2) -152.3772 estimate D2E/DX2 ! ! D8 D(10,1,3,4) 85.1788 estimate D2E/DX2 ! ! D9 D(10,1,3,19) -41.196 estimate D2E/DX2 ! ! D10 D(11,2,3,1) 98.9038 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -152.994 estimate D2E/DX2 ! ! D12 D(11,2,3,19) -10.2328 estimate D2E/DX2 ! ! D13 D(15,2,3,1) -85.1722 estimate D2E/DX2 ! ! D14 D(15,2,3,4) 22.93 estimate D2E/DX2 ! ! D15 D(15,2,3,19) 165.6912 estimate D2E/DX2 ! ! D16 D(3,2,11,12) -152.3351 estimate D2E/DX2 ! ! D17 D(3,2,11,13) -25.4544 estimate D2E/DX2 ! ! D18 D(3,2,11,14) 90.6385 estimate D2E/DX2 ! ! D19 D(15,2,11,12) 31.5237 estimate D2E/DX2 ! ! D20 D(15,2,11,13) 158.4044 estimate D2E/DX2 ! ! D21 D(15,2,11,14) -85.5028 estimate D2E/DX2 ! ! D22 D(3,2,15,16) 133.418 estimate D2E/DX2 ! ! D23 D(3,2,15,17) -111.4703 estimate D2E/DX2 ! ! D24 D(3,2,15,18) 7.6747 estimate D2E/DX2 ! ! D25 D(11,2,15,16) -50.5742 estimate D2E/DX2 ! ! D26 D(11,2,15,17) 64.5375 estimate D2E/DX2 ! ! D27 D(11,2,15,18) -176.3175 estimate D2E/DX2 ! ! D28 D(1,3,4,5) 175.5693 estimate D2E/DX2 ! ! D29 D(1,3,4,6) -66.048 estimate D2E/DX2 ! ! D30 D(1,3,4,7) 54.4923 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 82.4852 estimate D2E/DX2 ! ! D32 D(2,3,4,6) -159.1322 estimate D2E/DX2 ! ! D33 D(2,3,4,7) -38.5918 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -59.8642 estimate D2E/DX2 ! ! D35 D(19,3,4,6) 58.5185 estimate D2E/DX2 ! ! D36 D(19,3,4,7) 179.0589 estimate D2E/DX2 ! ! D37 D(1,3,19,20) 86.4246 estimate D2E/DX2 ! ! D38 D(2,3,19,20) 176.1081 estimate D2E/DX2 ! ! D39 D(4,3,19,20) -37.5094 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= 102 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.054999 3 6 0 1.164410 0.000000 1.227603 4 6 0 2.072300 1.209505 1.067514 5 1 0 2.765416 1.234572 1.913155 6 1 0 2.649208 1.110260 0.143268 7 1 0 1.528776 2.152892 1.026156 8 1 0 -0.905625 -0.596098 0.136548 9 1 0 -0.248797 1.021061 -0.278702 10 1 0 0.593350 -0.501996 -0.768406 11 6 0 -0.483798 -1.278685 2.644518 12 1 0 -1.560380 -1.265369 2.823616 13 1 0 -0.185945 -2.151647 2.065045 14 1 0 0.021851 -1.356160 3.620086 15 6 0 -0.718274 1.245559 2.436330 16 1 0 -1.797865 1.130526 2.301449 17 1 0 -0.549097 1.369490 3.516620 18 1 0 -0.368727 2.144391 1.932271 19 8 0 1.840176 -1.206192 1.260871 20 1 0 2.584892 -1.173386 0.636834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.054999 0.000000 3 C 1.691999 1.428438 0.000000 4 C 2.626198 2.594698 1.520787 0.000000 5 H 3.582158 3.031801 2.134800 1.093685 0.000000 6 H 2.876023 3.450464 2.147810 1.094030 1.778048 7 H 2.832860 2.833835 2.192781 1.089545 1.777458 8 H 1.092765 2.203621 2.414701 3.604849 4.470372 9 H 1.087263 2.559419 2.304056 2.689851 3.733002 10 H 1.092938 2.928427 2.135922 2.913268 3.863200 11 C 2.977007 1.488835 2.521760 3.900214 4.172379 12 H 3.465365 2.150980 3.401896 4.733420 5.078500 13 H 2.988071 2.159690 2.674762 4.170381 4.494450 14 H 3.865833 2.071024 2.978017 4.159639 4.141576 15 C 2.828965 1.487531 2.560652 3.108419 3.522773 16 H 3.131625 2.138024 3.347583 4.062883 4.580953 17 H 3.813611 2.076859 3.170364 3.591022 3.684467 18 H 2.909991 2.179320 2.728641 2.753259 3.263585 19 O 2.535930 2.339185 1.382991 2.434514 2.690515 20 H 2.909305 3.173278 1.934841 2.475157 2.731272 6 7 8 9 10 6 H 0.000000 7 H 1.766901 0.000000 8 H 3.943164 3.778181 0.000000 9 H 2.929923 2.478600 1.794174 0.000000 10 H 2.767142 3.338249 1.753489 1.807962 0.000000 11 C 4.666802 4.294796 2.633206 3.726831 3.662178 12 H 5.527071 4.945529 2.845516 4.070920 4.257219 13 H 4.729837 4.748538 2.580072 3.945019 3.370029 14 H 5.007444 4.616572 3.684147 4.574382 4.507224 15 C 4.076320 2.803762 2.952253 2.764454 3.878743 16 H 4.943139 3.706500 2.909316 3.011441 4.219841 17 H 4.655734 3.336718 3.926262 3.823094 4.813429 18 H 3.657580 2.102768 3.320115 2.482873 3.901618 19 O 2.696204 3.381642 3.029148 3.419758 2.483633 20 H 2.337261 3.511564 3.573129 3.699134 2.528182 11 12 13 14 15 11 C 0.000000 12 H 1.091458 0.000000 13 H 1.089298 1.802773 0.000000 14 H 1.101551 1.773714 1.759015 0.000000 15 C 2.543645 2.676545 3.458647 2.952626 0.000000 16 H 2.765641 2.463610 3.664265 3.351682 1.094048 17 H 2.788845 2.906102 3.825880 2.786728 1.100457 18 H 3.498284 3.720349 4.301975 3.905781 1.088190 19 O 2.705659 3.742921 2.376078 2.982397 3.733424 20 H 3.668615 4.687617 3.267157 3.937305 4.472179 16 17 18 19 20 16 H 0.000000 17 H 1.758740 0.000000 18 H 1.790712 1.772898 0.000000 19 O 4.447291 4.175065 4.068960 0.000000 20 H 5.223745 4.957950 4.627058 0.972162 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374285 0.138220 1.551816 2 6 0 0.762116 0.047160 -0.157957 3 6 0 -0.658912 -0.086466 -0.100868 4 6 0 -1.616779 0.983153 -0.602068 5 1 0 -1.725107 0.869090 -1.684381 6 1 0 -2.595548 0.841659 -0.134208 7 1 0 -1.282038 1.996781 -0.383858 8 1 0 0.508789 -0.324485 1.999275 9 1 0 -0.422249 1.196024 1.798575 10 1 0 -1.241151 -0.410605 1.928441 11 6 0 1.613298 -1.171877 -0.235845 12 1 0 2.601848 -1.009209 0.197271 13 1 0 1.131643 -2.052469 0.187399 14 1 0 1.741950 -1.365620 -1.312566 15 6 0 1.445689 1.366237 -0.232199 16 1 0 2.275634 1.416417 0.478867 17 1 0 1.890995 1.416101 -1.237297 18 1 0 0.789944 2.225729 -0.107980 19 8 0 -1.081886 -1.378793 -0.353155 20 1 0 -2.046387 -1.427632 -0.241572 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1378121 2.3688591 1.9061452 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.2543675657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.374285 0.138220 1.551816 2 C 2 1.9255 1.100 0.762116 0.047160 -0.157957 3 C 3 1.9255 1.100 -0.658912 -0.086466 -0.100868 4 C 4 1.9255 1.100 -1.616779 0.983153 -0.602068 5 H 5 1.4430 1.100 -1.725107 0.869090 -1.684381 6 H 6 1.4430 1.100 -2.595548 0.841659 -0.134208 7 H 7 1.4430 1.100 -1.282038 1.996781 -0.383858 8 H 8 1.4430 1.100 0.508789 -0.324485 1.999275 9 H 9 1.4430 1.100 -0.422249 1.196024 1.798575 10 H 10 1.4430 1.100 -1.241151 -0.410605 1.928441 11 C 11 1.9255 1.100 1.613298 -1.171877 -0.235845 12 H 12 1.4430 1.100 2.601848 -1.009209 0.197271 13 H 13 1.4430 1.100 1.131643 -2.052469 0.187399 14 H 14 1.4430 1.100 1.741950 -1.365620 -1.312566 15 C 15 1.9255 1.100 1.445689 1.366237 -0.232199 16 H 16 1.4430 1.100 2.275634 1.416417 0.478867 17 H 17 1.4430 1.100 1.890995 1.416101 -1.237297 18 H 18 1.4430 1.100 0.789944 2.225729 -0.107980 19 O 19 1.7500 1.100 -1.081886 -1.378793 -0.353155 20 H 20 1.4430 1.100 -2.046387 -1.427632 -0.241572 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 1.98D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1336 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1132 882. Error on total polarization charges = 0.00577 SCF Done: E(RB3LYP) = -311.473832337 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19951 -10.32207 -10.32113 -10.24570 -10.22595 Alpha occ. eigenvalues -- -10.22054 -10.21480 -1.08808 -0.89932 -0.79543 Alpha occ. eigenvalues -- -0.75026 -0.73645 -0.68565 -0.58988 -0.53622 Alpha occ. eigenvalues -- -0.52320 -0.49943 -0.48277 -0.46567 -0.44863 Alpha occ. eigenvalues -- -0.43272 -0.42538 -0.42201 -0.41857 -0.40888 Alpha occ. eigenvalues -- -0.39562 -0.36663 -0.31910 Alpha virt. eigenvalues -- -0.10252 0.04207 0.07437 0.07993 0.09515 Alpha virt. eigenvalues -- 0.11018 0.12486 0.13599 0.13776 0.14732 Alpha virt. eigenvalues -- 0.15371 0.15992 0.17278 0.18038 0.18857 Alpha virt. eigenvalues -- 0.19731 0.21609 0.22661 0.28523 0.34512 Alpha virt. eigenvalues -- 0.44787 0.46305 0.46993 0.48151 0.49428 Alpha virt. eigenvalues -- 0.51409 0.55203 0.60352 0.61788 0.63903 Alpha virt. eigenvalues -- 0.66143 0.67462 0.67828 0.70812 0.74748 Alpha virt. eigenvalues -- 0.75923 0.80065 0.80607 0.83157 0.83538 Alpha virt. eigenvalues -- 0.84950 0.86318 0.87213 0.88270 0.88809 Alpha virt. eigenvalues -- 0.90385 0.91759 0.92969 0.93807 0.96275 Alpha virt. eigenvalues -- 0.98391 0.99183 1.00328 1.10051 1.13121 Alpha virt. eigenvalues -- 1.19462 1.24317 1.31523 1.37083 1.38940 Alpha virt. eigenvalues -- 1.42723 1.48409 1.54124 1.59159 1.65757 Alpha virt. eigenvalues -- 1.71638 1.73785 1.74643 1.79846 1.80875 Alpha virt. eigenvalues -- 1.83648 1.90815 1.95226 1.99006 2.01145 Alpha virt. eigenvalues -- 2.05544 2.09293 2.12508 2.14352 2.17422 Alpha virt. eigenvalues -- 2.19009 2.19881 2.21009 2.25847 2.29920 Alpha virt. eigenvalues -- 2.32725 2.40258 2.41045 2.44499 2.46802 Alpha virt. eigenvalues -- 2.54552 2.55086 2.62760 2.76608 2.88345 Alpha virt. eigenvalues -- 2.95496 3.90101 4.10181 4.18681 4.24371 Alpha virt. eigenvalues -- 4.26506 4.45783 4.54767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385231 0.011180 0.197913 -0.038204 0.004096 -0.007190 2 C 0.011180 4.940900 0.387042 -0.063009 -0.006218 0.005751 3 C 0.197913 0.387042 4.691754 0.391013 -0.029627 -0.021635 4 C -0.038204 -0.063009 0.391013 5.164737 0.374837 0.362619 5 H 0.004096 -0.006218 -0.029627 0.374837 0.490262 -0.025537 6 H -0.007190 0.005751 -0.021635 0.362619 -0.025537 0.505367 7 H 0.000766 -0.002980 -0.019063 0.352104 -0.020552 -0.023463 8 H 0.355016 0.003248 -0.028105 0.002720 -0.000105 0.000038 9 H 0.352120 -0.010721 -0.013257 -0.001181 -0.000004 0.000691 10 H 0.347625 -0.002751 -0.010740 -0.003006 -0.000049 0.001837 11 C -0.017129 0.370242 -0.041467 0.004666 0.000035 -0.000126 12 H -0.001799 -0.030055 0.004373 -0.000050 -0.000003 0.000002 13 H -0.001941 -0.023407 -0.006985 0.000276 -0.000012 -0.000000 14 H 0.001952 -0.020429 -0.003176 -0.000248 0.000068 -0.000003 15 C -0.012927 0.389975 -0.047394 -0.008553 0.000440 0.000202 16 H -0.003832 -0.021238 0.003027 0.000340 -0.000025 0.000000 17 H 0.001806 -0.025269 0.000582 0.000021 0.000180 -0.000011 18 H -0.001601 -0.028329 -0.004808 0.001751 -0.000122 -0.000090 19 O -0.044075 -0.067992 0.286370 -0.054791 0.000279 -0.001756 20 H -0.002949 0.008483 -0.022559 -0.004527 -0.000470 0.004541 7 8 9 10 11 12 1 C 0.000766 0.355016 0.352120 0.347625 -0.017129 -0.001799 2 C -0.002980 0.003248 -0.010721 -0.002751 0.370242 -0.030055 3 C -0.019063 -0.028105 -0.013257 -0.010740 -0.041467 0.004373 4 C 0.352104 0.002720 -0.001181 -0.003006 0.004666 -0.000050 5 H -0.020552 -0.000105 -0.000004 -0.000049 0.000035 -0.000003 6 H -0.023463 0.000038 0.000691 0.001837 -0.000126 0.000002 7 H 0.508985 -0.000067 0.000448 -0.000081 -0.000088 -0.000006 8 H -0.000067 0.456309 -0.019301 -0.017350 -0.002120 0.000064 9 H 0.000448 -0.019301 0.466283 -0.014683 0.000760 0.000044 10 H -0.000081 -0.017350 -0.014683 0.446370 0.000458 0.000054 11 C -0.000088 -0.002120 0.000760 0.000458 5.157324 0.370381 12 H -0.000006 0.000064 0.000044 0.000054 0.370381 0.486495 13 H -0.000013 0.000766 0.000056 0.000228 0.368712 -0.022367 14 H 0.000005 0.000124 -0.000048 -0.000046 0.353135 -0.020818 15 C 0.001244 -0.001698 0.001006 0.000659 -0.061952 -0.004182 16 H -0.000058 0.000657 0.000467 0.000079 -0.004224 0.003243 17 H 0.000022 0.000015 0.000002 -0.000036 -0.002475 0.000127 18 H 0.005269 0.000055 0.000882 0.000020 0.004267 0.000043 19 O 0.003249 0.001966 0.002131 -0.001200 -0.005654 0.000427 20 H 0.000029 -0.000093 0.000041 0.002171 0.000069 -0.000004 13 14 15 16 17 18 1 C -0.001941 0.001952 -0.012927 -0.003832 0.001806 -0.001601 2 C -0.023407 -0.020429 0.389975 -0.021238 -0.025269 -0.028329 3 C -0.006985 -0.003176 -0.047394 0.003027 0.000582 -0.004808 4 C 0.000276 -0.000248 -0.008553 0.000340 0.000021 0.001751 5 H -0.000012 0.000068 0.000440 -0.000025 0.000180 -0.000122 6 H -0.000000 -0.000003 0.000202 0.000000 -0.000011 -0.000090 7 H -0.000013 0.000005 0.001244 -0.000058 0.000022 0.005269 8 H 0.000766 0.000124 -0.001698 0.000657 0.000015 0.000055 9 H 0.000056 -0.000048 0.001006 0.000467 0.000002 0.000882 10 H 0.000228 -0.000046 0.000659 0.000079 -0.000036 0.000020 11 C 0.368712 0.353135 -0.061952 -0.004224 -0.002475 0.004267 12 H -0.022367 -0.020818 -0.004182 0.003243 0.000127 0.000043 13 H 0.465690 -0.017849 0.003701 -0.000076 0.000035 -0.000130 14 H -0.017849 0.466521 -0.000381 0.000146 0.000087 -0.000086 15 C 0.003701 -0.000381 5.152100 0.362592 0.361077 0.371141 16 H -0.000076 0.000146 0.362592 0.472667 -0.019342 -0.022689 17 H 0.000035 0.000087 0.361077 -0.019342 0.458467 -0.019303 18 H -0.000130 -0.000086 0.371141 -0.022689 -0.019303 0.481038 19 O 0.008745 0.001327 0.002553 -0.000036 -0.000012 0.000028 20 H -0.000102 -0.000051 -0.000146 0.000004 0.000001 -0.000003 19 20 1 C -0.044075 -0.002949 2 C -0.067992 0.008483 3 C 0.286370 -0.022559 4 C -0.054791 -0.004527 5 H 0.000279 -0.000470 6 H -0.001756 0.004541 7 H 0.003249 0.000029 8 H 0.001966 -0.000093 9 H 0.002131 0.000041 10 H -0.001200 0.002171 11 C -0.005654 0.000069 12 H 0.000427 -0.000004 13 H 0.008745 -0.000102 14 H 0.001327 -0.000051 15 C 0.002553 -0.000146 16 H -0.000036 0.000004 17 H -0.000012 0.000001 18 H 0.000028 -0.000003 19 O 8.234798 0.245761 20 H 0.245761 0.319728 Mulliken charges: 1 1 C -0.526056 2 C 0.185576 3 C 0.286742 4 C -0.481515 5 H 0.212525 6 H 0.198764 7 H 0.194250 8 H 0.247860 9 H 0.234263 10 H 0.250442 11 C -0.494815 12 H 0.214030 13 H 0.224673 14 H 0.239770 15 C -0.509455 16 H 0.228299 17 H 0.244025 18 H 0.212665 19 O -0.612119 20 H 0.450077 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206509 2 C 0.185576 3 C 0.286742 4 C 0.124023 11 C 0.183658 15 C 0.175534 19 O -0.162042 Electronic spatial extent (au): = 790.5000 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1555 Y= 1.3795 Z= 0.9348 Tot= 1.6737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9372 YY= -37.9359 ZZ= -37.4260 XY= 1.3250 XZ= -1.4940 YZ= -1.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1625 YY= -3.8362 ZZ= -3.3263 XY= 1.3250 XZ= -1.4940 YZ= -1.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3633 YYY= 0.9367 ZZZ= 1.7879 XYY= -0.2371 XXY= -7.8614 XXZ= -2.2201 XZZ= -0.3548 YZZ= -0.8788 YYZ= 0.2954 XYZ= 0.9983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.0471 YYYY= -308.2473 ZZZZ= -182.5374 XXXY= 28.2252 XXXZ= 2.4241 YYYX= 9.8157 YYYZ= 1.3404 ZZZX= -4.3605 ZZZY= -0.4148 XXYY= -110.7551 XXZZ= -100.9646 YYZZ= -84.7350 XXYZ= -0.1164 YYXZ= -2.2843 ZZXY= 1.6262 N-N= 3.392543675657D+02 E-N=-1.389812522126D+03 KE= 3.084437721722D+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 -0.000172909 0.000037634 -0.005585424 2 6 -0.000060247 0.000061390 0.005267530 3 6 0.000190790 -0.000042696 0.000382068 4 6 0.000036002 0.000069374 0.000109910 5 1 0.000015586 0.000014534 -0.000029521 6 1 0.000028338 -0.000056229 0.000045459 7 1 0.000033726 0.000014965 0.000024084 8 1 0.000009194 -0.000004732 0.000046423 9 1 -0.000029894 -0.000030344 -0.000000903 10 1 -0.000043506 0.000083448 0.000018901 11 6 -0.000022047 0.000039872 -0.000009486 12 1 -0.000016738 -0.000084099 0.000063743 13 1 0.000039267 -0.000038188 -0.000004335 14 1 -0.000017837 0.000048333 0.000042912 15 6 -0.000110326 -0.000052732 -0.000082816 16 1 0.000055482 0.000047083 -0.000005787 17 1 0.000045800 -0.000115383 -0.000048438 18 1 -0.000001555 0.000023592 -0.000065819 19 8 0.000023112 -0.000042734 -0.000014523 20 1 -0.000002237 0.000026912 -0.000153979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585424 RMS 0.000994195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004171373 RMS 0.000863730 Search for a saddle point. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00491 0.00914 0.00931 0.01206 Eigenvalues --- 0.01713 0.01917 0.03641 0.04619 0.05479 Eigenvalues --- 0.05902 0.05959 0.06633 0.06828 0.06896 Eigenvalues --- 0.07933 0.08006 0.11058 0.12777 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18395 0.18603 0.24937 Eigenvalues --- 0.24948 0.30291 0.33511 0.33578 0.33632 Eigenvalues --- 0.33722 0.34349 0.34351 0.34390 0.34475 Eigenvalues --- 0.34495 0.34645 0.34865 0.34894 0.35023 Eigenvalues --- 0.35131 0.41215 0.48560 0.52938 Eigenvectors required to have negative eigenvalues: D8 D5 D2 D7 D9 1 0.33333 0.33333 0.33333 0.33333 0.33333 D4 D1 D6 D3 D30 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=2.300557064D-03 Lambda=-5.44618032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02638660 RMS(Int)= 0.00023883 Iteration 2 RMS(Cart)= 0.00031786 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19741 0.00417 0.00000 0.02261 0.02261 3.22002 R2 2.06503 0.00001 0.00000 0.00002 0.00002 2.06504 R3 2.05463 -0.00003 0.00000 -0.00008 -0.00008 2.05455 R4 2.06535 -0.00007 0.00000 -0.00022 -0.00022 2.06514 R5 2.69936 0.00306 0.00000 0.00741 0.00741 2.70677 R6 2.81349 0.00006 0.00000 0.00019 0.00019 2.81368 R7 2.81103 -0.00012 0.00000 -0.00036 -0.00036 2.81067 R8 2.87387 0.00008 0.00000 0.00027 0.00027 2.87414 R9 2.61347 0.00002 0.00000 0.00005 0.00005 2.61352 R10 2.06677 -0.00002 0.00000 -0.00005 -0.00005 2.06671 R11 2.06742 -0.00001 0.00000 -0.00004 -0.00004 2.06738 R12 2.05894 -0.00001 0.00000 -0.00002 -0.00002 2.05892 R13 2.06256 0.00003 0.00000 0.00008 0.00008 2.06263 R14 2.05847 0.00004 0.00000 0.00010 0.00010 2.05858 R15 2.08163 0.00003 0.00000 0.00010 0.00010 2.08173 R16 2.06745 -0.00006 0.00000 -0.00018 -0.00018 2.06727 R17 2.07956 -0.00006 0.00000 -0.00016 -0.00016 2.07940 R18 2.05638 0.00005 0.00000 0.00016 0.00016 2.05654 R19 1.83712 0.00009 0.00000 0.00018 0.00018 1.83730 A1 2.07108 -0.00010 0.00000 -0.00067 -0.00067 2.07041 A2 1.92139 0.00006 0.00000 0.00031 0.00031 1.92169 A3 1.70771 0.00005 0.00000 0.00045 0.00045 1.70816 A4 1.93336 0.00000 0.00000 -0.00017 -0.00017 1.93319 A5 1.86212 0.00002 0.00000 0.00027 0.00027 1.86239 A6 1.95557 -0.00003 0.00000 -0.00012 -0.00012 1.95546 A7 2.08776 0.00009 0.00000 0.00036 0.00036 2.08811 A8 2.14373 -0.00015 0.00000 -0.00063 -0.00063 2.14310 A9 2.04962 0.00006 0.00000 0.00020 0.00020 2.04982 A10 1.42960 0.00369 0.00000 0.03709 0.03713 1.46673 A11 1.91183 -0.00200 0.00000 -0.00637 -0.00639 1.90544 A12 1.93234 -0.00068 0.00000 -0.00590 -0.00597 1.92637 A13 2.15031 -0.00119 0.00000 -0.00488 -0.00500 2.14531 A14 1.96533 -0.00068 0.00000 -0.00360 -0.00367 1.96166 A15 1.98720 0.00120 0.00000 -0.00542 -0.00554 1.98165 A16 1.89143 0.00004 0.00000 0.00014 0.00014 1.89157 A17 1.90878 -0.00007 0.00000 -0.00051 -0.00051 1.90828 A18 1.97666 0.00007 0.00000 0.00057 0.00057 1.97723 A19 1.89769 -0.00002 0.00000 -0.00050 -0.00050 1.89719 A20 1.90250 -0.00004 0.00000 -0.00008 -0.00008 1.90241 A21 1.88550 0.00003 0.00000 0.00033 0.00033 1.88584 A22 1.95521 0.00015 0.00000 0.00105 0.00105 1.95626 A23 1.97011 0.00000 0.00000 0.00013 0.00013 1.97024 A24 1.83580 -0.00009 0.00000 -0.00077 -0.00077 1.83503 A25 1.94634 -0.00004 0.00000 0.00011 0.00011 1.94645 A26 1.88421 -0.00006 0.00000 -0.00063 -0.00063 1.88358 A27 1.86424 0.00002 0.00000 -0.00005 -0.00005 1.86419 A28 1.93568 0.00008 0.00000 0.00053 0.00053 1.93620 A29 1.84598 -0.00017 0.00000 -0.00107 -0.00107 1.84491 A30 2.00179 -0.00002 0.00000 -0.00014 -0.00014 2.00166 A31 1.85935 0.00005 0.00000 0.00032 0.00032 1.85968 A32 1.92486 -0.00003 0.00000 -0.00016 -0.00016 1.92470 A33 1.88843 0.00009 0.00000 0.00052 0.00052 1.88894 A34 1.90650 -0.00011 0.00000 -0.00068 -0.00068 1.90582 D1 -0.67089 -0.00024 0.00000 0.02669 0.02672 -0.64417 D2 -2.80794 -0.00008 0.00000 0.02000 0.01998 -2.78796 D3 1.26959 0.00033 0.00000 0.03588 0.03587 1.30546 D4 1.58185 -0.00027 0.00000 0.02615 0.02617 1.60802 D5 -0.55520 -0.00011 0.00000 0.01945 0.01943 -0.53577 D6 -2.76086 0.00031 0.00000 0.03533 0.03532 -2.72553 D7 -2.65948 -0.00026 0.00000 0.02634 0.02636 -2.63312 D8 1.48665 -0.00010 0.00000 0.01964 0.01962 1.50627 D9 -0.71901 0.00031 0.00000 0.03552 0.03551 -0.68350 D10 1.72620 0.00040 0.00000 0.00493 0.00494 1.73114 D11 -2.67025 0.00030 0.00000 0.02081 0.02081 -2.64944 D12 -0.17860 -0.00031 0.00000 -0.00322 -0.00323 -0.18183 D13 -1.48654 0.00039 0.00000 0.00381 0.00382 -1.48271 D14 0.40020 0.00029 0.00000 0.01969 0.01969 0.41989 D15 2.89186 -0.00032 0.00000 -0.00434 -0.00435 2.88750 D16 -2.65875 -0.00003 0.00000 0.00103 0.00103 -2.65771 D17 -0.44426 0.00005 0.00000 0.00217 0.00217 -0.44210 D18 1.58194 0.00002 0.00000 0.00171 0.00171 1.58365 D19 0.55019 -0.00001 0.00000 0.00213 0.00213 0.55232 D20 2.76468 0.00007 0.00000 0.00326 0.00326 2.76794 D21 -1.49230 0.00004 0.00000 0.00281 0.00281 -1.48950 D22 2.32858 0.00001 0.00000 0.00098 0.00098 2.32956 D23 -1.94552 0.00001 0.00000 0.00103 0.00103 -1.94450 D24 0.13395 0.00000 0.00000 0.00086 0.00086 0.13481 D25 -0.88269 0.00000 0.00000 -0.00011 -0.00011 -0.88280 D26 1.12639 0.00000 0.00000 -0.00007 -0.00007 1.12633 D27 -3.07732 -0.00001 0.00000 -0.00023 -0.00023 -3.07755 D28 3.06426 0.00149 0.00000 0.01828 0.01825 3.08252 D29 -1.15276 0.00144 0.00000 0.01747 0.01745 -1.13531 D30 0.95107 0.00147 0.00000 0.01792 0.01790 0.96897 D31 1.43964 -0.00134 0.00000 -0.02216 -0.02214 1.41750 D32 -2.77738 -0.00139 0.00000 -0.02297 -0.02294 -2.80032 D33 -0.67355 -0.00136 0.00000 -0.02252 -0.02250 -0.69605 D34 -1.04483 -0.00009 0.00000 0.00154 0.00153 -1.04329 D35 1.02134 -0.00014 0.00000 0.00073 0.00073 1.02207 D36 3.12517 -0.00012 0.00000 0.00118 0.00117 3.12634 D37 1.50839 -0.00206 0.00000 -0.02171 -0.02169 1.48671 D38 3.07367 0.00164 0.00000 0.01703 0.01701 3.09068 D39 -0.65466 0.00023 0.00000 -0.00453 -0.00454 -0.65920 Item Value Threshold Converged? Maximum Force 0.004171 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.124309 0.001800 NO RMS Displacement 0.026383 0.001200 NO Predicted change in Energy=-2.635322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008940 0.003221 -0.043421 2 6 0 -0.006728 -0.000579 2.065560 3 6 0 1.150564 0.000511 1.221561 4 6 0 2.063873 1.207552 1.072769 5 1 0 2.751306 1.226737 1.923155 6 1 0 2.647087 1.109248 0.152412 7 1 0 1.524498 2.153299 1.031255 8 1 0 -0.911418 -0.572694 0.080742 9 1 0 -0.212855 1.024113 -0.344483 10 1 0 0.610464 -0.522680 -0.788982 11 6 0 -0.480406 -1.278990 2.664076 12 1 0 -1.554888 -1.269085 2.855806 13 1 0 -0.185927 -2.152963 2.084299 14 1 0 0.036385 -1.351349 3.634240 15 6 0 -0.721889 1.244484 2.453572 16 1 0 -1.802950 1.127983 2.333280 17 1 0 -0.538117 1.370033 3.531200 18 1 0 -0.380232 2.142800 1.943046 19 8 0 1.828650 -1.204388 1.255564 20 1 0 2.575518 -1.168531 0.634126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109043 0.000000 3 C 1.703963 1.432362 0.000000 4 C 2.630407 2.594726 1.520928 0.000000 5 H 3.589566 3.022141 2.135004 1.093658 0.000000 6 H 2.867310 3.454647 2.147548 1.094011 1.777694 7 H 2.841598 2.837891 2.193294 1.089535 1.777374 8 H 1.092774 2.255057 2.425242 3.606349 4.477497 9 H 1.087223 2.626936 2.314988 2.688075 3.737578 10 H 1.092823 2.966804 2.146560 2.927835 3.872900 11 C 3.035468 1.488935 2.525477 3.897243 4.155911 12 H 3.531266 2.151835 3.406186 4.733749 5.063820 13 H 3.035506 2.159912 2.677308 4.168676 4.480589 14 H 3.919286 2.070555 2.981600 4.149677 4.116447 15 C 2.882676 1.487343 2.563474 3.109413 3.513508 16 H 3.193234 2.138163 3.351172 4.067867 4.573751 17 H 3.865923 2.075826 3.172013 3.583383 3.664238 18 H 2.945387 2.179126 2.730070 2.757848 3.262836 19 O 2.541067 2.339629 1.383017 2.430267 2.684649 20 H 2.901619 3.175077 1.934485 2.469809 2.725767 6 7 8 9 10 6 H 0.000000 7 H 1.767092 0.000000 8 H 3.936626 3.777327 0.000000 9 H 2.904035 2.487190 1.794046 0.000000 10 H 2.774391 3.362973 1.753581 1.807762 0.000000 11 C 4.668335 4.297249 2.712607 3.798328 3.699407 12 H 5.533661 4.952202 2.932574 4.159526 4.304689 13 H 4.732883 4.751668 2.652891 3.999190 3.398206 14 H 4.999343 4.612219 3.759253 4.640602 4.536645 15 C 4.082110 2.809837 2.994725 2.852507 3.925836 16 H 4.955741 3.717317 2.959908 3.116024 4.277590 17 H 4.650779 3.334308 3.977335 3.904660 4.854438 18 H 3.665960 2.111746 3.335302 2.551914 3.943379 19 O 2.690668 3.378887 3.047493 3.419665 2.475655 20 H 2.329259 3.506695 3.580500 3.679727 2.510737 11 12 13 14 15 11 C 0.000000 12 H 1.091499 0.000000 13 H 1.089352 1.802920 0.000000 14 H 1.101602 1.773380 1.759069 0.000000 15 C 2.543726 2.678377 3.459229 2.950814 0.000000 16 H 2.766237 2.465867 3.666246 3.350036 1.093954 17 H 2.787931 2.907735 3.824796 2.783270 1.100370 18 H 3.498366 3.722083 4.302475 3.904201 1.088273 19 O 2.705774 3.743433 2.375946 2.981931 3.733288 20 H 3.670364 4.691080 3.270732 3.934629 4.472797 16 17 18 19 20 16 H 0.000000 17 H 1.758807 0.000000 18 H 1.790604 1.773225 0.000000 19 O 4.448589 4.172259 4.068840 0.000000 20 H 5.228010 4.952986 4.627596 0.972256 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443953 0.141204 1.571100 2 6 0 0.774600 0.047506 -0.147740 3 6 0 -0.650947 -0.085348 -0.105003 4 6 0 -1.596634 0.978975 -0.639897 5 1 0 -1.672602 0.859247 -1.724324 6 1 0 -2.588440 0.836005 -0.200875 7 1 0 -1.272056 1.994888 -0.417060 8 1 0 0.432531 -0.297402 2.054374 9 1 0 -0.533757 1.195835 1.819576 10 1 0 -1.309530 -0.434615 1.907955 11 6 0 1.625975 -1.171911 -0.219205 12 1 0 2.610168 -1.011885 0.224783 13 1 0 1.138925 -2.053575 0.195694 14 1 0 1.766347 -1.362141 -1.295140 15 6 0 1.459054 1.366327 -0.214246 16 1 0 2.282459 1.416076 0.504271 17 1 0 1.913129 1.416110 -1.215321 18 1 0 0.802210 2.225825 -0.095255 19 8 0 -1.067855 -1.377471 -0.368332 20 1 0 -2.035105 -1.425118 -0.282078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1099751 2.3436023 1.9024387 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2652363806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.443953 0.141204 1.571100 2 C 2 1.9255 1.100 0.774600 0.047506 -0.147740 3 C 3 1.9255 1.100 -0.650947 -0.085348 -0.105003 4 C 4 1.9255 1.100 -1.596634 0.978975 -0.639897 5 H 5 1.4430 1.100 -1.672602 0.859247 -1.724324 6 H 6 1.4430 1.100 -2.588440 0.836005 -0.200875 7 H 7 1.4430 1.100 -1.272056 1.994888 -0.417060 8 H 8 1.4430 1.100 0.432531 -0.297402 2.054374 9 H 9 1.4430 1.100 -0.533757 1.195835 1.819576 10 H 10 1.4430 1.100 -1.309530 -0.434615 1.907955 11 C 11 1.9255 1.100 1.625975 -1.171911 -0.219205 12 H 12 1.4430 1.100 2.610168 -1.011885 0.224783 13 H 13 1.4430 1.100 1.138925 -2.053575 0.195694 14 H 14 1.4430 1.100 1.766347 -1.362141 -1.295140 15 C 15 1.9255 1.100 1.459054 1.366327 -0.214246 16 H 16 1.4430 1.100 2.282459 1.416076 0.504271 17 H 17 1.4430 1.100 1.913129 1.416110 -1.215321 18 H 18 1.4430 1.100 0.802210 2.225825 -0.095255 19 O 19 1.7500 1.100 -1.067855 -1.377471 -0.368332 20 H 20 1.4430 1.100 -2.035105 -1.425118 -0.282078 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.03D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999941 0.000581 0.010814 -0.000540 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1377 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1365 571. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.474089379 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0099 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 0.002483941 -0.001363423 -0.001918098 2 6 0.000120895 0.000215326 0.005204929 3 6 -0.003658395 0.000148147 -0.003207960 4 6 0.000121882 0.000713476 0.000573044 5 1 0.000108214 0.000088769 -0.000014764 6 1 -0.000000240 -0.000017478 -0.000027142 7 1 -0.000068173 0.000047968 -0.000019190 8 1 0.000176727 0.000130000 0.001652193 9 1 -0.000014549 0.000522377 0.001174303 10 1 0.000072353 0.000508195 -0.000099047 11 6 -0.000472042 0.000961273 -0.002057497 12 1 0.000035495 0.000058385 0.000202475 13 1 0.000207305 -0.000044978 -0.000104350 14 1 0.000329728 0.000162235 0.000154196 15 6 0.000321324 -0.000680779 -0.002024801 16 1 -0.000141119 -0.000096937 0.000139198 17 1 0.000044635 -0.000177522 0.000211252 18 1 0.000057694 0.000045347 -0.000154882 19 8 0.000495458 -0.001207658 0.000298131 20 1 -0.000221133 -0.000012722 0.000018010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204929 RMS 0.001157916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406240 RMS 0.000571469 Search for a saddle point. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00684 0.00491 0.00916 0.00933 0.01467 Eigenvalues --- 0.01655 0.01910 0.03367 0.04512 0.05476 Eigenvalues --- 0.05957 0.05967 0.06635 0.06830 0.06924 Eigenvalues --- 0.07937 0.08008 0.10972 0.12791 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16156 0.18234 0.19631 0.24939 Eigenvalues --- 0.25032 0.30305 0.33512 0.33628 0.33644 Eigenvalues --- 0.33812 0.34350 0.34351 0.34390 0.34476 Eigenvalues --- 0.34495 0.34645 0.34865 0.34894 0.35023 Eigenvalues --- 0.35132 0.41167 0.48590 0.52939 Eigenvectors required to have negative eigenvalues: D3 D2 D1 D9 D8 1 -0.36904 -0.36352 -0.35076 -0.28533 -0.27982 D7 D6 D5 D4 D14 1 -0.26705 -0.23207 -0.22656 -0.21379 -0.19330 RFO step: Lambda0=2.184503584D-04 Lambda=-2.38760839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02171578 RMS(Int)= 0.00062292 Iteration 2 RMS(Cart)= 0.00064230 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22002 -0.00241 0.00000 0.00227 0.00227 3.22229 R2 2.06504 -0.00002 0.00000 0.00001 0.00001 2.06505 R3 2.05455 0.00017 0.00000 -0.00009 -0.00009 2.05446 R4 2.06514 -0.00014 0.00000 0.00008 0.00008 2.06522 R5 2.70677 0.00051 0.00000 -0.00028 -0.00028 2.70649 R6 2.81368 -0.00174 0.00000 0.00100 0.00100 2.81468 R7 2.81067 -0.00137 0.00000 0.00079 0.00079 2.81146 R8 2.87414 0.00070 0.00000 -0.00045 -0.00045 2.87369 R9 2.61352 0.00121 0.00000 -0.00048 -0.00048 2.61304 R10 2.06671 0.00005 0.00000 -0.00003 -0.00003 2.06669 R11 2.06738 0.00003 0.00000 -0.00002 -0.00002 2.06736 R12 2.05892 0.00007 0.00000 -0.00004 -0.00004 2.05888 R13 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R14 2.05858 0.00014 0.00000 -0.00008 -0.00008 2.05850 R15 2.08173 0.00029 0.00000 -0.00017 -0.00017 2.08156 R16 2.06727 0.00013 0.00000 -0.00007 -0.00007 2.06720 R17 2.07940 0.00020 0.00000 -0.00011 -0.00011 2.07928 R18 2.05654 0.00013 0.00000 -0.00007 -0.00007 2.05646 R19 1.83730 -0.00018 0.00000 0.00007 0.00007 1.83736 A1 2.07041 -0.00209 0.00000 0.00310 0.00310 2.07351 A2 1.92169 -0.00104 0.00000 0.00206 0.00205 1.92375 A3 1.70816 0.00075 0.00000 -0.00210 -0.00210 1.70606 A4 1.93319 0.00123 0.00000 0.00010 0.00009 1.93328 A5 1.86239 0.00085 0.00000 -0.00243 -0.00242 1.85997 A6 1.95546 0.00041 0.00000 -0.00147 -0.00147 1.95399 A7 2.08811 -0.00020 0.00000 -0.00004 -0.00005 2.08806 A8 2.14310 -0.00086 0.00000 0.00048 0.00047 2.14358 A9 2.04982 0.00109 0.00000 -0.00102 -0.00103 2.04879 A10 1.46673 0.00064 0.00000 -0.00212 -0.00212 1.46461 A11 1.90544 -0.00031 0.00000 -0.00029 -0.00029 1.90515 A12 1.92637 -0.00015 0.00000 -0.00008 -0.00008 1.92629 A13 2.14531 -0.00071 0.00000 0.00128 0.00128 2.14659 A14 1.96166 -0.00002 0.00000 0.00031 0.00031 1.96197 A15 1.98165 0.00053 0.00000 0.00007 0.00007 1.98173 A16 1.89157 0.00021 0.00000 -0.00031 -0.00031 1.89126 A17 1.90828 -0.00008 0.00000 0.00015 0.00015 1.90843 A18 1.97723 -0.00007 0.00000 0.00008 0.00008 1.97731 A19 1.89719 -0.00006 0.00000 0.00008 0.00008 1.89727 A20 1.90241 -0.00004 0.00000 -0.00004 -0.00004 1.90237 A21 1.88584 0.00003 0.00000 0.00005 0.00005 1.88588 A22 1.95626 0.00018 0.00000 -0.00035 -0.00035 1.95591 A23 1.97024 -0.00012 0.00000 0.00009 0.00009 1.97033 A24 1.83503 -0.00046 0.00000 0.00074 0.00074 1.83577 A25 1.94645 0.00017 0.00000 -0.00047 -0.00047 1.94598 A26 1.88358 0.00009 0.00000 0.00001 0.00001 1.88359 A27 1.86419 0.00011 0.00000 0.00009 0.00009 1.86428 A28 1.93620 0.00002 0.00000 -0.00004 -0.00004 1.93616 A29 1.84491 -0.00027 0.00000 0.00040 0.00040 1.84531 A30 2.00166 -0.00005 0.00000 -0.00000 -0.00000 2.00166 A31 1.85968 -0.00001 0.00000 0.00014 0.00014 1.85982 A32 1.92470 0.00010 0.00000 -0.00022 -0.00022 1.92448 A33 1.88894 0.00019 0.00000 -0.00024 -0.00024 1.88870 A34 1.90582 -0.00007 0.00000 0.00009 0.00009 1.90591 D1 -0.64417 0.00021 0.00000 -0.06587 -0.06587 -0.71004 D2 -2.78796 0.00078 0.00000 -0.06647 -0.06647 -2.85444 D3 1.30546 0.00042 0.00000 -0.06630 -0.06631 1.23915 D4 1.60802 -0.00094 0.00000 -0.06083 -0.06083 1.54720 D5 -0.53577 -0.00038 0.00000 -0.06143 -0.06143 -0.59719 D6 -2.72553 -0.00074 0.00000 -0.06126 -0.06126 -2.78679 D7 -2.63312 -0.00048 0.00000 -0.06278 -0.06278 -2.69590 D8 1.50627 0.00008 0.00000 -0.06338 -0.06338 1.44289 D9 -0.68350 -0.00028 0.00000 -0.06322 -0.06322 -0.74671 D10 1.73114 -0.00015 0.00000 0.00273 0.00273 1.73387 D11 -2.64944 -0.00019 0.00000 0.00116 0.00116 -2.64828 D12 -0.18183 -0.00024 0.00000 0.00366 0.00366 -0.17817 D13 -1.48271 0.00044 0.00000 -0.00689 -0.00689 -1.48960 D14 0.41989 0.00041 0.00000 -0.00846 -0.00847 0.41143 D15 2.88750 0.00035 0.00000 -0.00596 -0.00597 2.88154 D16 -2.65771 0.00005 0.00000 -0.00317 -0.00316 -2.66088 D17 -0.44210 0.00034 0.00000 -0.00403 -0.00403 -0.44613 D18 1.58365 0.00013 0.00000 -0.00343 -0.00343 1.58022 D19 0.55232 -0.00043 0.00000 0.00589 0.00589 0.55821 D20 2.76794 -0.00015 0.00000 0.00502 0.00502 2.77296 D21 -1.48950 -0.00036 0.00000 0.00562 0.00562 -1.48388 D22 2.32956 -0.00013 0.00000 0.00324 0.00324 2.33280 D23 -1.94450 -0.00028 0.00000 0.00360 0.00360 -1.94089 D24 0.13481 -0.00025 0.00000 0.00357 0.00357 0.13838 D25 -0.88280 0.00040 0.00000 -0.00615 -0.00615 -0.88895 D26 1.12633 0.00026 0.00000 -0.00578 -0.00578 1.12055 D27 -3.07755 0.00028 0.00000 -0.00581 -0.00581 -3.08336 D28 3.08252 0.00014 0.00000 -0.00035 -0.00035 3.08216 D29 -1.13531 0.00015 0.00000 -0.00035 -0.00035 -1.13566 D30 0.96897 0.00008 0.00000 -0.00013 -0.00013 0.96883 D31 1.41750 -0.00016 0.00000 0.00199 0.00199 1.41949 D32 -2.80032 -0.00015 0.00000 0.00199 0.00199 -2.79833 D33 -0.69605 -0.00022 0.00000 0.00221 0.00221 -0.69384 D34 -1.04329 0.00009 0.00000 -0.00062 -0.00062 -1.04392 D35 1.02207 0.00010 0.00000 -0.00062 -0.00062 1.02145 D36 3.12634 0.00003 0.00000 -0.00040 -0.00040 3.12594 D37 1.48671 -0.00034 0.00000 0.00191 0.00191 1.48862 D38 3.09068 0.00032 0.00000 -0.00044 -0.00044 3.09024 D39 -0.65920 -0.00021 0.00000 0.00230 0.00230 -0.65691 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.102169 0.001800 NO RMS Displacement 0.021710 0.001200 NO Predicted change in Energy=-7.484275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007889 -0.000407 -0.044007 2 6 0 -0.009105 0.000661 2.063324 3 6 0 1.150037 -0.001646 1.222121 4 6 0 2.065075 1.203364 1.069940 5 1 0 2.752091 1.223860 1.920612 6 1 0 2.648523 1.101481 0.150132 7 1 0 1.527238 2.149831 1.025528 8 1 0 -0.884987 -0.623119 0.051759 9 1 0 -0.260037 1.019776 -0.307428 10 1 0 0.633936 -0.468615 -0.807684 11 6 0 -0.483855 -1.275695 2.666675 12 1 0 -1.558274 -1.263815 2.858641 13 1 0 -0.191163 -2.151904 2.089451 14 1 0 0.033049 -1.345985 3.636833 15 6 0 -0.719215 1.248206 2.454227 16 1 0 -1.800750 1.136324 2.334141 17 1 0 -0.534424 1.371420 3.531888 18 1 0 -0.374333 2.146054 1.945131 19 8 0 1.826027 -1.207336 1.259299 20 1 0 2.574151 -1.173735 0.639193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107399 0.000000 3 C 1.705164 1.432214 0.000000 4 C 2.630961 2.595290 1.520691 0.000000 5 H 3.590153 3.023374 2.134556 1.093643 0.000000 6 H 2.867890 3.454721 2.147443 1.094001 1.777724 7 H 2.841804 2.838362 2.193121 1.089514 1.777319 8 H 1.092780 2.280935 2.428436 3.616019 4.486901 9 H 1.087174 2.592687 2.317570 2.708688 3.752163 10 H 1.092866 2.979330 2.145818 2.892947 3.846382 11 C 3.035782 1.489465 2.525775 3.897735 4.156409 12 H 3.531916 2.152058 3.406790 4.734457 5.064353 13 H 3.036479 2.160408 2.678561 4.169872 4.481856 14 H 3.919157 2.071512 2.980896 4.149367 4.116152 15 C 2.885981 1.487760 2.564043 3.109748 3.512165 16 H 3.196704 2.138472 3.352418 4.067837 4.572420 17 H 3.868208 2.076444 3.171394 3.584247 3.663218 18 H 2.951281 2.179466 2.731129 2.757778 3.259689 19 O 2.541832 2.339535 1.382763 2.429912 2.684333 20 H 2.903301 3.174991 1.934347 2.468866 2.724364 6 7 8 9 10 6 H 0.000000 7 H 1.767098 0.000000 8 H 3.933143 3.802145 0.000000 9 H 2.945464 2.499630 1.794068 0.000000 10 H 2.727852 3.318873 1.752039 1.806862 0.000000 11 C 4.668592 4.297917 2.724803 3.763585 3.737915 12 H 5.534238 4.953147 2.956754 4.113903 4.345120 13 H 4.733846 4.752868 2.640221 3.976094 3.450746 14 H 4.998788 4.612184 3.770687 4.608678 4.569964 15 C 4.083141 2.810811 3.049785 2.808872 3.926647 16 H 4.956524 3.716876 3.023827 3.060271 4.286559 17 H 4.651913 3.337396 4.026460 3.865137 4.856200 18 H 3.667535 2.112264 3.393220 2.521029 3.928243 19 O 2.690240 3.378534 3.024741 3.430207 2.497841 20 H 2.328373 3.505905 3.551604 3.706777 2.520929 11 12 13 14 15 11 C 0.000000 12 H 1.091498 0.000000 13 H 1.089311 1.802594 0.000000 14 H 1.101515 1.773313 1.759024 0.000000 15 C 2.543739 2.679146 3.460152 2.948607 0.000000 16 H 2.768146 2.468717 3.669208 3.349878 1.093918 17 H 2.785385 2.906199 3.822599 2.778008 1.100310 18 H 3.498713 3.723362 4.304280 3.901558 1.088234 19 O 2.705722 3.743604 2.377060 2.981050 3.733068 20 H 3.670487 4.691588 3.272159 3.933537 4.472852 16 17 18 19 20 16 H 0.000000 17 H 1.758820 0.000000 18 H 1.790404 1.772987 0.000000 19 O 4.449891 4.169697 4.069051 0.000000 20 H 5.229625 4.950630 4.628178 0.972291 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445167 0.138439 1.572032 2 6 0 0.774678 0.047803 -0.144038 3 6 0 -0.650820 -0.085359 -0.105826 4 6 0 -1.596500 0.979448 -0.639097 5 1 0 -1.671213 0.861845 -1.723828 6 1 0 -2.588661 0.835052 -0.201371 7 1 0 -1.272671 1.995063 -0.413926 8 1 0 0.395483 -0.351542 2.069421 9 1 0 -0.473484 1.197469 1.816162 10 1 0 -1.348267 -0.381192 1.901806 11 6 0 1.626610 -1.171672 -0.218868 12 1 0 2.610610 -1.012352 0.225799 13 1 0 1.140100 -2.054440 0.194201 14 1 0 1.767386 -1.359619 -1.295062 15 6 0 1.459715 1.366583 -0.214578 16 1 0 2.282536 1.418557 0.504393 17 1 0 1.914392 1.413354 -1.215459 18 1 0 0.803070 2.226614 -0.098742 19 8 0 -1.066986 -1.376939 -0.371645 20 1 0 -2.034490 -1.424753 -0.287980 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1088959 2.3422466 1.9022415 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2152940344 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.445167 0.138439 1.572032 2 C 2 1.9255 1.100 0.774678 0.047803 -0.144038 3 C 3 1.9255 1.100 -0.650820 -0.085359 -0.105826 4 C 4 1.9255 1.100 -1.596500 0.979448 -0.639097 5 H 5 1.4430 1.100 -1.671213 0.861845 -1.723828 6 H 6 1.4430 1.100 -2.588661 0.835052 -0.201371 7 H 7 1.4430 1.100 -1.272671 1.995063 -0.413926 8 H 8 1.4430 1.100 0.395483 -0.351542 2.069421 9 H 9 1.4430 1.100 -0.473484 1.197469 1.816162 10 H 10 1.4430 1.100 -1.348267 -0.381192 1.901806 11 C 11 1.9255 1.100 1.626610 -1.171672 -0.218868 12 H 12 1.4430 1.100 2.610610 -1.012352 0.225799 13 H 13 1.4430 1.100 1.140100 -2.054440 0.194201 14 H 14 1.4430 1.100 1.767386 -1.359619 -1.295062 15 C 15 1.9255 1.100 1.459715 1.366583 -0.214578 16 H 16 1.4430 1.100 2.282536 1.418557 0.504393 17 H 17 1.4430 1.100 1.914392 1.413354 -1.215459 18 H 18 1.4430 1.100 0.803070 2.226614 -0.098742 19 O 19 1.7500 1.100 -1.066986 -1.376939 -0.371645 20 H 20 1.4430 1.100 -2.034490 -1.424753 -0.287980 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.01D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000396 0.000456 0.000545 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1343 442. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1140 885. Error on total polarization charges = 0.00577 SCF Done: E(RB3LYP) = -311.474061501 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0099 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 0.001853759 -0.000421690 -0.002104093 2 6 0.000835806 0.000071405 0.006215858 3 6 -0.004013855 -0.000650738 -0.002815549 4 6 -0.000146483 0.000803963 0.000395953 5 1 0.000062556 0.000072780 0.000022610 6 1 0.000092076 0.000061602 -0.000013867 7 1 -0.000058892 0.000098017 -0.000054437 8 1 0.000502044 0.000034522 0.002688153 9 1 0.000251444 0.000377188 0.000331102 10 1 0.000494402 0.000646521 -0.000154559 11 6 -0.000606716 0.001053843 -0.002427407 12 1 0.000015843 0.000065009 0.000183493 13 1 0.000204021 -0.000052204 -0.000114181 14 1 0.000364737 0.000231958 0.000156933 15 6 0.000184459 -0.000859792 -0.002475817 16 1 -0.000212256 -0.000114065 0.000100225 17 1 0.000075641 -0.000276292 0.000214934 18 1 0.000082292 0.000046064 -0.000170308 19 8 0.000300831 -0.001092549 -0.000000070 20 1 -0.000281708 -0.000095542 0.000021028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215858 RMS 0.001273942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737151 RMS 0.000697783 Search for a saddle point. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00111 0.00482 0.00816 0.00934 0.01016 Eigenvalues --- 0.01656 0.01899 0.02864 0.04229 0.05475 Eigenvalues --- 0.05834 0.05959 0.06635 0.06832 0.06946 Eigenvalues --- 0.07940 0.08009 0.10933 0.12800 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.16234 0.18024 0.20832 0.24938 Eigenvalues --- 0.25169 0.30325 0.33512 0.33630 0.33658 Eigenvalues --- 0.34047 0.34351 0.34356 0.34391 0.34476 Eigenvalues --- 0.34497 0.34645 0.34866 0.34895 0.35024 Eigenvalues --- 0.35135 0.41159 0.48620 0.52941 Eigenvectors required to have negative eigenvalues: D2 D8 D1 D3 D7 1 0.35284 0.33862 0.33556 0.33413 0.32135 D9 D5 D4 D6 D14 1 0.31991 0.31638 0.29911 0.29767 -0.06791 RFO step: Lambda0=1.220720896D-03 Lambda=-7.26480577D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004008 RMS(Int)= 0.00146019 Iteration 2 RMS(Cart)= 0.00168764 RMS(Int)= 0.00022452 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00022450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22229 -0.00262 0.00000 -0.01802 -0.01802 3.20427 R2 2.06505 -0.00019 0.00000 -0.00003 -0.00003 2.06503 R3 2.05446 0.00021 0.00000 0.00094 0.00094 2.05540 R4 2.06522 0.00011 0.00000 -0.00104 -0.00104 2.06418 R5 2.70649 0.00021 0.00000 0.00390 0.00390 2.71040 R6 2.81468 -0.00200 0.00000 -0.01040 -0.01040 2.80428 R7 2.81146 -0.00168 0.00000 -0.00819 -0.00819 2.80327 R8 2.87369 0.00075 0.00000 0.00473 0.00473 2.87842 R9 2.61304 0.00105 0.00000 0.00518 0.00518 2.61823 R10 2.06669 0.00005 0.00000 0.00029 0.00029 2.06698 R11 2.06736 0.00006 0.00000 0.00017 0.00017 2.06753 R12 2.05888 0.00011 0.00000 0.00039 0.00039 2.05927 R13 2.06263 0.00001 0.00000 0.00001 0.00001 2.06264 R14 2.05850 0.00015 0.00000 0.00084 0.00084 2.05934 R15 2.08156 0.00030 0.00000 0.00176 0.00176 2.08332 R16 2.06720 0.00020 0.00000 0.00067 0.00067 2.06787 R17 2.07928 0.00020 0.00000 0.00118 0.00118 2.08047 R18 2.05646 0.00015 0.00000 0.00080 0.00080 2.05726 R19 1.83736 -0.00023 0.00000 -0.00067 -0.00067 1.83670 A1 2.07351 -0.00374 0.00000 -0.02972 -0.03025 2.04325 A2 1.92375 0.00009 0.00000 -0.02216 -0.02281 1.90093 A3 1.70606 0.00040 0.00000 0.02163 0.02187 1.72793 A4 1.93328 0.00166 0.00000 -0.00045 -0.00155 1.93173 A5 1.85997 0.00153 0.00000 0.02316 0.02348 1.88345 A6 1.95399 0.00004 0.00000 0.01532 0.01550 1.96949 A7 2.08806 -0.00024 0.00000 -0.00023 -0.00069 2.08738 A8 2.14358 -0.00082 0.00000 -0.00597 -0.00643 2.13715 A9 2.04879 0.00111 0.00000 0.01008 0.00963 2.05842 A10 1.46461 0.00072 0.00000 0.04310 0.04323 1.50783 A11 1.90515 -0.00045 0.00000 0.00592 0.00616 1.91131 A12 1.92629 -0.00030 0.00000 -0.00119 -0.00119 1.92510 A13 2.14659 -0.00066 0.00000 -0.01406 -0.01469 2.13190 A14 1.96197 -0.00021 0.00000 -0.00555 -0.00598 1.95599 A15 1.98173 0.00079 0.00000 -0.01044 -0.01072 1.97101 A16 1.89126 0.00011 0.00000 0.00335 0.00335 1.89461 A17 1.90843 0.00010 0.00000 -0.00200 -0.00200 1.90643 A18 1.97731 -0.00004 0.00000 -0.00058 -0.00058 1.97673 A19 1.89727 -0.00009 0.00000 -0.00116 -0.00116 1.89611 A20 1.90237 -0.00003 0.00000 0.00050 0.00050 1.90287 A21 1.88588 -0.00005 0.00000 -0.00017 -0.00017 1.88571 A22 1.95591 0.00018 0.00000 0.00390 0.00390 1.95981 A23 1.97033 -0.00011 0.00000 -0.00085 -0.00086 1.96947 A24 1.83577 -0.00057 0.00000 -0.00775 -0.00776 1.82801 A25 1.94598 0.00018 0.00000 0.00495 0.00493 1.95091 A26 1.88359 0.00014 0.00000 -0.00037 -0.00036 1.88323 A27 1.86428 0.00015 0.00000 -0.00096 -0.00097 1.86331 A28 1.93616 0.00002 0.00000 0.00058 0.00058 1.93674 A29 1.84531 -0.00041 0.00000 -0.00420 -0.00420 1.84111 A30 2.00166 -0.00005 0.00000 -0.00009 -0.00009 2.00157 A31 1.85982 0.00005 0.00000 -0.00131 -0.00132 1.85850 A32 1.92448 0.00012 0.00000 0.00213 0.00213 1.92661 A33 1.88870 0.00026 0.00000 0.00257 0.00257 1.89126 A34 1.90591 0.00004 0.00000 -0.00129 -0.00129 1.90462 D1 -0.71004 0.00036 0.00000 0.11343 0.11320 -0.59684 D2 -2.85444 0.00086 0.00000 0.11293 0.11242 -2.74202 D3 1.23915 0.00038 0.00000 0.12286 0.12254 1.36169 D4 1.54720 -0.00056 0.00000 0.06278 0.06323 1.61043 D5 -0.59719 -0.00006 0.00000 0.06229 0.06244 -0.53475 D6 -2.78679 -0.00054 0.00000 0.07222 0.07257 -2.71423 D7 -2.69590 -0.00029 0.00000 0.08283 0.08299 -2.61291 D8 1.44289 0.00021 0.00000 0.08233 0.08221 1.52509 D9 -0.74671 -0.00027 0.00000 0.09226 0.09233 -0.65438 D10 1.73387 -0.00023 0.00000 -0.00164 -0.00140 1.73247 D11 -2.64828 -0.00038 0.00000 0.03191 0.03193 -2.61634 D12 -0.17817 -0.00019 0.00000 -0.01740 -0.01725 -0.19542 D13 -1.48960 0.00059 0.00000 0.05632 0.05628 -1.43332 D14 0.41143 0.00044 0.00000 0.08987 0.08962 0.50105 D15 2.88154 0.00063 0.00000 0.04056 0.04044 2.92198 D16 -2.66088 0.00015 0.00000 0.02405 0.02416 -2.63671 D17 -0.44613 0.00045 0.00000 0.03334 0.03346 -0.41267 D18 1.58022 0.00024 0.00000 0.02709 0.02722 1.60744 D19 0.55821 -0.00054 0.00000 -0.03009 -0.03022 0.52799 D20 2.77296 -0.00024 0.00000 -0.02079 -0.02092 2.75204 D21 -1.48388 -0.00045 0.00000 -0.02704 -0.02716 -1.51104 D22 2.33280 -0.00024 0.00000 -0.01483 -0.01485 2.31795 D23 -1.94089 -0.00040 0.00000 -0.01843 -0.01845 -1.95934 D24 0.13838 -0.00039 0.00000 -0.01815 -0.01817 0.12021 D25 -0.88895 0.00050 0.00000 0.04146 0.04148 -0.84747 D26 1.12055 0.00034 0.00000 0.03787 0.03789 1.15844 D27 -3.08336 0.00036 0.00000 0.03814 0.03816 -3.04520 D28 3.08216 0.00015 0.00000 0.01711 0.01707 3.09923 D29 -1.13566 0.00017 0.00000 0.01652 0.01647 -1.11919 D30 0.96883 0.00014 0.00000 0.01450 0.01445 0.98329 D31 1.41949 -0.00018 0.00000 -0.03552 -0.03540 1.38409 D32 -2.79833 -0.00017 0.00000 -0.03611 -0.03599 -2.83432 D33 -0.69384 -0.00019 0.00000 -0.03813 -0.03801 -0.73185 D34 -1.04392 -0.00002 0.00000 0.01265 0.01257 -1.03134 D35 1.02145 -0.00001 0.00000 0.01206 0.01198 1.03343 D36 3.12594 -0.00004 0.00000 0.01004 0.00996 3.13590 D37 1.48862 -0.00041 0.00000 -0.03183 -0.03177 1.45685 D38 3.09024 0.00021 0.00000 0.01502 0.01506 3.10531 D39 -0.65691 -0.00016 0.00000 -0.03111 -0.03120 -0.68811 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.178162 0.001800 NO RMS Displacement 0.040511 0.001200 NO Predicted change in Energy=-2.647484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018393 0.014161 -0.068627 2 6 0 -0.004673 -0.002763 2.082058 3 6 0 1.133203 -0.002044 1.208904 4 6 0 2.061977 1.199238 1.088855 5 1 0 2.745349 1.197527 1.942902 6 1 0 2.649838 1.109871 0.170448 7 1 0 1.532536 2.151245 1.059418 8 1 0 -0.917952 -0.528840 0.081529 9 1 0 -0.177100 1.045655 -0.352934 10 1 0 0.604945 -0.527321 -0.814218 11 6 0 -0.466647 -1.278564 2.682935 12 1 0 -1.539655 -1.277311 2.883019 13 1 0 -0.163980 -2.152021 2.105844 14 1 0 0.058392 -1.339224 3.650424 15 6 0 -0.733803 1.238428 2.440348 16 1 0 -1.814653 1.100633 2.339327 17 1 0 -0.537748 1.395549 3.512232 18 1 0 -0.412515 2.126708 1.899142 19 8 0 1.812864 -1.209029 1.238501 20 1 0 2.553102 -1.173177 0.609671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150876 0.000000 3 C 1.695627 1.434281 0.000000 4 C 2.630668 2.588881 1.523192 0.000000 5 H 3.589275 3.003778 2.139331 1.093799 0.000000 6 H 2.860462 3.455233 2.148238 1.094092 1.777188 7 H 2.851710 2.836998 2.195101 1.089720 1.777930 8 H 1.092766 2.261183 2.399109 3.589002 4.456997 9 H 1.087671 2.656708 2.292140 2.667547 3.719494 10 H 1.092315 3.005863 2.155921 2.953919 3.893345 11 C 3.078554 1.483961 2.522258 3.882594 4.122571 12 H 3.578775 2.149925 3.401931 4.724836 5.036854 13 H 3.074724 2.155285 2.666380 4.149710 4.439619 14 H 3.957852 2.061523 2.984005 4.125504 4.070684 15 C 2.891295 1.483428 2.557526 3.105552 3.514772 16 H 3.215388 2.135344 3.344190 4.074513 4.578226 17 H 3.878154 2.069986 3.170278 3.559475 3.644274 18 H 2.919016 2.175877 2.719790 2.764033 3.292020 19 O 2.534739 2.338826 1.385506 2.425737 2.675298 20 H 2.880037 3.174903 1.935651 2.469651 2.726664 6 7 8 9 10 6 H 0.000000 7 H 1.767227 0.000000 8 H 3.927136 3.760853 0.000000 9 H 2.875696 2.477887 1.793503 0.000000 10 H 2.798491 3.397890 1.766800 1.816214 0.000000 11 C 4.661511 4.289071 2.744644 3.834362 3.733999 12 H 5.532497 4.951654 2.965649 4.210002 4.339511 13 H 4.722633 4.742496 2.702044 4.033719 3.428944 14 H 4.982358 4.590184 3.787741 4.665831 4.570660 15 C 4.076518 2.806510 2.953163 2.854733 3.937298 16 H 4.963446 3.734384 2.925218 3.151645 4.295292 17 H 4.627076 3.297491 3.951904 3.897691 4.870456 18 H 3.660648 2.118718 3.257471 2.509171 3.929557 19 O 2.686737 3.376699 3.042794 3.402384 2.477387 20 H 2.326925 3.506509 3.569639 3.647441 2.497980 11 12 13 14 15 11 C 0.000000 12 H 1.091504 0.000000 13 H 1.089756 1.805990 0.000000 14 H 1.102444 1.773837 1.759494 0.000000 15 C 2.542729 2.678488 3.454234 2.955698 0.000000 16 H 2.756041 2.454759 3.654995 3.343677 1.094270 17 H 2.800655 2.922996 3.834434 2.802403 1.100936 18 H 3.494730 3.718306 4.290922 3.911704 1.088656 19 O 2.699518 3.734767 2.355723 2.985381 3.730951 20 H 3.664481 4.682907 3.252570 3.936665 4.468889 16 17 18 19 20 16 H 0.000000 17 H 1.758740 0.000000 18 H 1.792368 1.775482 0.000000 19 O 4.439058 4.180796 4.063976 0.000000 20 H 5.219119 4.957476 4.620267 0.971939 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488268 0.174450 1.573525 2 6 0 0.783819 0.041156 -0.155722 3 6 0 -0.643732 -0.083677 -0.095113 4 6 0 -1.575017 0.965953 -0.687650 5 1 0 -1.629789 0.811872 -1.769156 6 1 0 -2.576249 0.839024 -0.265203 7 1 0 -1.252486 1.987968 -0.490299 8 1 0 0.405778 -0.226229 2.057543 9 1 0 -0.591224 1.237968 1.776892 10 1 0 -1.346037 -0.407994 1.917244 11 6 0 1.624774 -1.180362 -0.208897 12 1 0 2.607954 -1.025925 0.239308 13 1 0 1.125125 -2.056261 0.204285 14 1 0 1.769396 -1.374683 -1.284400 15 6 0 1.466616 1.357420 -0.198082 16 1 0 2.293720 1.392690 0.517518 17 1 0 1.917634 1.422533 -1.200282 18 1 0 0.809886 2.214823 -0.061200 19 8 0 -1.063946 -1.380280 -0.343846 20 1 0 -2.031297 -1.423182 -0.259845 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1035134 2.3405851 1.9058397 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.2233310398 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.488268 0.174450 1.573525 2 C 2 1.9255 1.100 0.783819 0.041156 -0.155722 3 C 3 1.9255 1.100 -0.643732 -0.083677 -0.095113 4 C 4 1.9255 1.100 -1.575017 0.965953 -0.687650 5 H 5 1.4430 1.100 -1.629789 0.811872 -1.769156 6 H 6 1.4430 1.100 -2.576249 0.839024 -0.265203 7 H 7 1.4430 1.100 -1.252486 1.987968 -0.490299 8 H 8 1.4430 1.100 0.405778 -0.226229 2.057543 9 H 9 1.4430 1.100 -0.591224 1.237968 1.776892 10 H 10 1.4430 1.100 -1.346037 -0.407994 1.917244 11 C 11 1.9255 1.100 1.624774 -1.180362 -0.208897 12 H 12 1.4430 1.100 2.607954 -1.025925 0.239308 13 H 13 1.4430 1.100 1.125125 -2.056261 0.204285 14 H 14 1.4430 1.100 1.769396 -1.374683 -1.284400 15 C 15 1.9255 1.100 1.466616 1.357420 -0.198082 16 H 16 1.4430 1.100 2.293720 1.392690 0.517518 17 H 17 1.4430 1.100 1.917634 1.422533 -1.200282 18 H 18 1.4430 1.100 0.809886 2.214823 -0.061200 19 O 19 1.7500 1.100 -1.063946 -1.380280 -0.343846 20 H 20 1.4430 1.100 -2.031297 -1.423182 -0.259845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.03D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.007701 0.005864 0.000727 Ang= 1.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1329 417. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1339 413. Error on total polarization charges = 0.00581 SCF Done: E(RB3LYP) = -311.474408966 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0099 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 0.004419480 -0.000199648 0.003173786 2 6 -0.002779170 -0.000070385 0.002948866 3 6 -0.001970726 0.001004040 -0.005945071 4 6 0.000178384 0.001142959 0.000476139 5 1 -0.000140235 0.000008416 -0.000060997 6 1 -0.000141289 -0.000030548 -0.000176092 7 1 -0.000013396 0.000091233 -0.000049012 8 1 0.000275519 -0.000371534 -0.000222482 9 1 -0.000365874 -0.000225437 -0.000380333 10 1 -0.000660881 0.000722727 -0.000554972 11 6 -0.000562022 0.000774540 -0.001211822 12 1 0.000130201 0.000073830 0.000420959 13 1 0.000196223 0.000148393 0.000098851 14 1 0.000277402 -0.000309760 0.000334775 15 6 0.000644705 -0.000241169 -0.000587950 16 1 0.000044067 -0.000097782 0.000322144 17 1 -0.000267268 0.000367295 0.000321926 18 1 0.000052674 -0.000119171 0.000291329 19 8 0.000896338 -0.002776356 0.000777716 20 1 -0.000214133 0.000108358 0.000022241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945071 RMS 0.001311972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920741 RMS 0.000742863 Search for a saddle point. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00097 0.00480 0.00664 0.00942 0.00950 Eigenvalues --- 0.01657 0.01899 0.02639 0.04218 0.05474 Eigenvalues --- 0.05767 0.05959 0.06635 0.06832 0.06947 Eigenvalues --- 0.07940 0.08009 0.10899 0.12779 0.15971 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16053 0.16260 0.17880 0.20996 0.24912 Eigenvalues --- 0.25152 0.30324 0.33512 0.33630 0.33658 Eigenvalues --- 0.34049 0.34351 0.34356 0.34391 0.34475 Eigenvalues --- 0.34497 0.34645 0.34866 0.34896 0.35024 Eigenvalues --- 0.35135 0.41068 0.48598 0.52941 Eigenvectors required to have negative eigenvalues: D2 D3 D1 D8 D9 1 0.36239 0.35045 0.34501 0.33285 0.32092 D7 D5 D6 D4 D35 1 0.31548 0.30435 0.29241 0.28698 0.06626 RFO step: Lambda0=1.008258254D-03 Lambda=-5.66787361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04529582 RMS(Int)= 0.00113767 Iteration 2 RMS(Cart)= 0.00142806 RMS(Int)= 0.00032454 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00032453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20427 -0.00392 0.00000 -0.04998 -0.04998 3.15429 R2 2.06503 -0.00008 0.00000 -0.00023 -0.00023 2.06480 R3 2.05540 -0.00005 0.00000 0.00034 0.00034 2.05574 R4 2.06418 -0.00034 0.00000 -0.00299 -0.00299 2.06119 R5 2.71040 0.00358 0.00000 0.02048 0.02048 2.73088 R6 2.80428 -0.00075 0.00000 -0.01145 -0.01145 2.79282 R7 2.80327 -0.00022 0.00000 -0.00680 -0.00680 2.79647 R8 2.87842 0.00087 0.00000 0.00889 0.00889 2.88730 R9 2.61823 0.00268 0.00000 0.01452 0.01452 2.63274 R10 2.06698 -0.00014 0.00000 -0.00058 -0.00058 2.06640 R11 2.06753 0.00008 0.00000 0.00053 0.00053 2.06807 R12 2.05927 0.00009 0.00000 0.00070 0.00070 2.05998 R13 2.06264 -0.00005 0.00000 -0.00030 -0.00030 2.06234 R14 2.05934 -0.00012 0.00000 -0.00007 -0.00007 2.05927 R15 2.08332 0.00045 0.00000 0.00384 0.00384 2.08716 R16 2.06787 -0.00007 0.00000 -0.00000 -0.00000 2.06787 R17 2.08047 0.00032 0.00000 0.00269 0.00269 2.08315 R18 2.05726 -0.00023 0.00000 -0.00067 -0.00067 2.05659 R19 1.83670 -0.00017 0.00000 -0.00105 -0.00105 1.83564 A1 2.04325 -0.00031 0.00000 -0.02263 -0.02290 2.02035 A2 1.90093 0.00073 0.00000 -0.01317 -0.01355 1.88738 A3 1.72793 0.00128 0.00000 0.03474 0.03488 1.76281 A4 1.93173 -0.00027 0.00000 -0.00916 -0.00981 1.92192 A5 1.88345 -0.00054 0.00000 0.01182 0.01205 1.89550 A6 1.96949 -0.00084 0.00000 0.00351 0.00356 1.97304 A7 2.08738 0.00007 0.00000 -0.00024 -0.00033 2.08704 A8 2.13715 -0.00016 0.00000 -0.00646 -0.00656 2.13059 A9 2.05842 0.00008 0.00000 0.00723 0.00713 2.06555 A10 1.50783 0.00144 0.00000 0.07298 0.07347 1.58131 A11 1.91131 -0.00079 0.00000 0.00806 0.00881 1.92012 A12 1.92510 -0.00037 0.00000 -0.00117 -0.00103 1.92407 A13 2.13190 -0.00099 0.00000 -0.02918 -0.03084 2.10106 A14 1.95599 -0.00040 0.00000 -0.01530 -0.01660 1.93939 A15 1.97101 0.00107 0.00000 -0.01057 -0.01152 1.95948 A16 1.89461 0.00001 0.00000 0.00375 0.00375 1.89836 A17 1.90643 -0.00021 0.00000 -0.00514 -0.00514 1.90128 A18 1.97673 0.00007 0.00000 0.00006 0.00005 1.97678 A19 1.89611 0.00015 0.00000 0.00168 0.00168 1.89780 A20 1.90287 -0.00001 0.00000 0.00116 0.00116 1.90403 A21 1.88571 -0.00000 0.00000 -0.00145 -0.00145 1.88425 A22 1.95981 0.00022 0.00000 0.00705 0.00703 1.96684 A23 1.96947 -0.00020 0.00000 -0.00255 -0.00258 1.96689 A24 1.82801 0.00020 0.00000 -0.00488 -0.00489 1.82312 A25 1.95091 0.00020 0.00000 0.00878 0.00875 1.95966 A26 1.88323 -0.00023 0.00000 -0.00407 -0.00406 1.87917 A27 1.86331 -0.00023 0.00000 -0.00628 -0.00631 1.85700 A28 1.93674 -0.00007 0.00000 -0.00022 -0.00022 1.93652 A29 1.84111 0.00058 0.00000 0.00333 0.00333 1.84444 A30 2.00157 0.00002 0.00000 0.00090 0.00090 2.00247 A31 1.85850 -0.00038 0.00000 -0.00724 -0.00724 1.85126 A32 1.92661 0.00014 0.00000 0.00438 0.00437 1.93098 A33 1.89126 -0.00031 0.00000 -0.00203 -0.00203 1.88923 A34 1.90462 -0.00028 0.00000 -0.00475 -0.00475 1.89986 D1 -0.59684 -0.00046 0.00000 0.08269 0.08280 -0.51404 D2 -2.74202 0.00017 0.00000 0.08490 0.08421 -2.65781 D3 1.36169 -0.00038 0.00000 0.09352 0.09343 1.45512 D4 1.61043 -0.00044 0.00000 0.04014 0.04064 1.65107 D5 -0.53475 0.00020 0.00000 0.04235 0.04206 -0.49269 D6 -2.71423 -0.00036 0.00000 0.05096 0.05128 -2.66295 D7 -2.61291 -0.00051 0.00000 0.05571 0.05609 -2.55682 D8 1.52509 0.00013 0.00000 0.05792 0.05751 1.58260 D9 -0.65438 -0.00043 0.00000 0.06654 0.06672 -0.58766 D10 1.73247 -0.00009 0.00000 -0.00563 -0.00533 1.72714 D11 -2.61634 -0.00026 0.00000 0.04631 0.04582 -2.57053 D12 -0.19542 -0.00025 0.00000 -0.03294 -0.03259 -0.22801 D13 -1.43332 -0.00022 0.00000 0.02073 0.02092 -1.41240 D14 0.50105 -0.00039 0.00000 0.07266 0.07207 0.57311 D15 2.92198 -0.00037 0.00000 -0.00659 -0.00634 2.91563 D16 -2.63671 -0.00032 0.00000 -0.01556 -0.01552 -2.65224 D17 -0.41267 -0.00003 0.00000 0.00029 0.00034 -0.41233 D18 1.60744 -0.00028 0.00000 -0.01136 -0.01130 1.59614 D19 0.52799 -0.00019 0.00000 -0.04055 -0.04061 0.48738 D20 2.75204 0.00010 0.00000 -0.02470 -0.02475 2.72729 D21 -1.51104 -0.00015 0.00000 -0.03635 -0.03638 -1.54742 D22 2.31795 0.00018 0.00000 0.01102 0.01102 2.32896 D23 -1.95934 0.00001 0.00000 0.00424 0.00424 -1.95510 D24 0.12021 0.00003 0.00000 0.00451 0.00450 0.12471 D25 -0.84747 0.00005 0.00000 0.03686 0.03686 -0.81060 D26 1.15844 -0.00011 0.00000 0.03008 0.03008 1.18852 D27 -3.04520 -0.00009 0.00000 0.03035 0.03035 -3.01485 D28 3.09923 0.00039 0.00000 0.03190 0.03174 3.13097 D29 -1.11919 0.00046 0.00000 0.03316 0.03298 -1.08620 D30 0.98329 0.00035 0.00000 0.02774 0.02757 1.01086 D31 1.38409 -0.00045 0.00000 -0.05275 -0.05243 1.33166 D32 -2.83432 -0.00038 0.00000 -0.05149 -0.05118 -2.88550 D33 -0.73185 -0.00049 0.00000 -0.05691 -0.05659 -0.78844 D34 -1.03134 0.00008 0.00000 0.02892 0.02877 -1.00257 D35 1.03343 0.00015 0.00000 0.03017 0.03002 1.06345 D36 3.13590 0.00004 0.00000 0.02476 0.02461 -3.12267 D37 1.45685 -0.00067 0.00000 -0.04936 -0.04922 1.40763 D38 3.10531 0.00067 0.00000 0.02803 0.02817 3.13348 D39 -0.68811 -0.00014 0.00000 -0.05141 -0.05169 -0.73980 Item Value Threshold Converged? Maximum Force 0.003921 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.168778 0.001800 NO RMS Displacement 0.045465 0.001200 NO Predicted change in Energy=-2.335525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054348 0.012247 -0.122473 2 6 0 -0.016466 -0.003841 2.095622 3 6 0 1.100204 -0.002951 1.178337 4 6 0 2.040813 1.198987 1.107159 5 1 0 2.708437 1.175006 1.972851 6 1 0 2.643229 1.125061 0.196509 7 1 0 1.517154 2.154854 1.087094 8 1 0 -0.913549 -0.467729 0.040826 9 1 0 -0.087786 1.045790 -0.430702 10 1 0 0.616581 -0.576395 -0.848486 11 6 0 -0.459875 -1.275678 2.703901 12 1 0 -1.521603 -1.273970 2.956417 13 1 0 -0.177406 -2.145854 2.111873 14 1 0 0.109156 -1.342890 3.648124 15 6 0 -0.742659 1.235679 2.450773 16 1 0 -1.825063 1.083767 2.398341 17 1 0 -0.511810 1.422402 3.512393 18 1 0 -0.450494 2.114314 1.878900 19 8 0 1.791006 -1.211821 1.227308 20 1 0 2.527655 -1.178257 0.595009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219283 0.000000 3 C 1.669177 1.445117 0.000000 4 C 2.620380 2.579970 1.527896 0.000000 5 H 3.575833 2.971506 2.145984 1.093490 0.000000 6 H 2.835914 3.457603 2.148795 1.094374 1.778240 7 H 2.862450 2.833563 2.199612 1.090093 1.778714 8 H 1.092643 2.289571 2.359058 3.555737 4.421547 9 H 1.087850 2.736627 2.258359 2.630479 3.689530 10 H 1.090734 3.065345 2.161190 3.000828 3.924692 11 C 3.148264 1.477899 2.526070 3.863547 4.071669 12 H 3.690196 2.149334 3.413347 4.714455 4.985793 13 H 3.115030 2.148112 2.663796 4.137379 4.401764 14 H 4.007094 2.054044 2.979507 4.080311 3.987807 15 C 2.958649 1.479831 2.559188 3.091013 3.484559 16 H 3.321873 2.132030 3.350605 4.077428 4.554337 17 H 3.939711 2.070453 3.174593 3.514391 3.577902 18 H 2.946021 2.172999 2.716296 2.764058 3.296964 19 O 2.517188 2.340969 1.393188 2.426692 2.663541 20 H 2.837134 3.178623 1.938874 2.480041 2.732943 6 7 8 9 10 6 H 0.000000 7 H 1.766822 0.000000 8 H 3.900242 3.725713 0.000000 9 H 2.803234 2.471753 1.787446 0.000000 10 H 2.845043 3.466587 1.773128 1.817185 0.000000 11 C 4.656159 4.276828 2.819675 3.918342 3.777196 12 H 5.542406 4.948258 3.085518 4.348528 4.419924 13 H 4.724773 4.734743 2.765365 4.081582 3.443449 14 H 4.942261 4.558020 3.850250 4.730898 4.589607 15 C 4.069174 2.794863 2.956120 2.961050 4.002032 16 H 4.981505 3.746600 2.965783 3.320099 4.388581 17 H 4.586694 3.245805 3.973130 3.983671 4.928054 18 H 3.657893 2.121377 3.203104 2.570518 3.977084 19 O 2.692553 3.380703 3.045658 3.372783 2.468190 20 H 2.340391 3.517512 3.557226 3.583155 2.469437 11 12 13 14 15 11 C 0.000000 12 H 1.091345 0.000000 13 H 1.089721 1.811160 0.000000 14 H 1.104477 1.772733 1.756967 0.000000 15 C 2.539873 2.675962 3.445160 2.967870 0.000000 16 H 2.743007 2.441815 3.636934 3.345418 1.094269 17 H 2.817090 2.932442 3.847822 2.837404 1.102358 18 H 3.488948 3.713326 4.275264 3.923725 1.088300 19 O 2.692744 3.737253 2.351493 2.950618 3.729153 20 H 3.658176 4.688486 3.248765 3.898429 4.468322 16 17 18 19 20 16 H 0.000000 17 H 1.755112 0.000000 18 H 1.794794 1.775049 0.000000 19 O 4.440382 4.178960 4.063504 0.000000 20 H 5.226367 4.951051 4.621555 0.971381 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605162 0.163949 1.572005 2 6 0 0.804062 0.039237 -0.137893 3 6 0 -0.635271 -0.076015 -0.079559 4 6 0 -1.522263 0.975337 -0.744665 5 1 0 -1.518741 0.806155 -1.824982 6 1 0 -2.545868 0.862053 -0.374457 7 1 0 -1.203078 1.997930 -0.542854 8 1 0 0.298075 -0.175382 2.084730 9 1 0 -0.768941 1.222210 1.763517 10 1 0 -1.440763 -0.461593 1.888499 11 6 0 1.632516 -1.183711 -0.185316 12 1 0 2.623113 -1.038276 0.248964 13 1 0 1.123036 -2.053016 0.229690 14 1 0 1.765293 -1.385198 -1.263112 15 6 0 1.487463 1.351764 -0.149510 16 1 0 2.321543 1.364968 0.558699 17 1 0 1.936742 1.444836 -1.151847 18 1 0 0.833857 2.206880 0.011653 19 8 0 -1.047051 -1.374770 -0.370497 20 1 0 -2.015929 -1.416773 -0.314893 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0865457 2.3260194 1.9043292 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.7165469359 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.605162 0.163949 1.572005 2 C 2 1.9255 1.100 0.804062 0.039237 -0.137893 3 C 3 1.9255 1.100 -0.635271 -0.076015 -0.079559 4 C 4 1.9255 1.100 -1.522263 0.975337 -0.744665 5 H 5 1.4430 1.100 -1.518741 0.806155 -1.824982 6 H 6 1.4430 1.100 -2.545868 0.862053 -0.374457 7 H 7 1.4430 1.100 -1.203078 1.997930 -0.542854 8 H 8 1.4430 1.100 0.298075 -0.175382 2.084730 9 H 9 1.4430 1.100 -0.768941 1.222210 1.763517 10 H 10 1.4430 1.100 -1.440763 -0.461593 1.888499 11 C 11 1.9255 1.100 1.632516 -1.183711 -0.185316 12 H 12 1.4430 1.100 2.623113 -1.038276 0.248964 13 H 13 1.4430 1.100 1.123036 -2.053016 0.229690 14 H 14 1.4430 1.100 1.765293 -1.385198 -1.263112 15 C 15 1.9255 1.100 1.487463 1.351764 -0.149510 16 H 16 1.4430 1.100 2.321543 1.364968 0.558699 17 H 17 1.4430 1.100 1.936742 1.444836 -1.151847 18 H 18 1.4430 1.100 0.833857 2.206880 0.011653 19 O 19 1.7500 1.100 -1.047051 -1.374770 -0.370497 20 H 20 1.4430 1.100 -2.015929 -1.416773 -0.314893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.08D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999843 -0.001997 0.017545 0.001630 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1058 164. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1380 1363. Error on total polarization charges = 0.00584 SCF Done: E(RB3LYP) = -311.474779974 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0099 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 0.004651391 0.001957683 0.007625686 2 6 -0.002998758 0.000407041 0.002587011 3 6 -0.001800803 0.000775123 -0.006513806 4 6 0.000481543 0.000517359 0.000294418 5 1 -0.000041969 0.000092134 -0.000084346 6 1 -0.000120204 -0.000075546 -0.000027206 7 1 -0.000061180 -0.000028435 -0.000180487 8 1 -0.000033447 -0.001259506 -0.001164906 9 1 -0.000955212 -0.000192303 -0.001506574 10 1 -0.000689048 0.000559814 -0.001497944 11 6 -0.000186650 0.001044853 -0.000321220 12 1 0.000147972 0.000142800 0.000173735 13 1 0.000178636 -0.000165543 0.000007582 14 1 0.000462785 -0.000408458 -0.000045786 15 6 0.000272006 -0.000574512 -0.001099234 16 1 -0.000112901 -0.000007548 0.000246081 17 1 0.000127183 -0.000126966 0.000092452 18 1 0.000048719 0.000092635 0.000125402 19 8 0.000658243 -0.002856576 0.001515374 20 1 -0.000028305 0.000105953 -0.000226235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625686 RMS 0.001683505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558081 RMS 0.000798935 Search for a saddle point. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00172 0.00328 0.00528 0.00943 0.00986 Eigenvalues --- 0.01664 0.01900 0.02626 0.04277 0.05474 Eigenvalues --- 0.05754 0.05959 0.06634 0.06834 0.06947 Eigenvalues --- 0.07940 0.08011 0.10845 0.12709 0.15965 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16011 Eigenvalues --- 0.16068 0.16351 0.17826 0.21063 0.24875 Eigenvalues --- 0.25121 0.30324 0.33512 0.33630 0.33658 Eigenvalues --- 0.34056 0.34351 0.34356 0.34391 0.34477 Eigenvalues --- 0.34498 0.34645 0.34866 0.34896 0.35024 Eigenvalues --- 0.35136 0.41065 0.48612 0.52941 Eigenvectors required to have negative eigenvalues: D14 D3 D1 D2 D33 1 -0.30767 -0.24153 -0.22624 -0.22432 0.21840 A10 D11 D31 D32 D19 1 -0.21188 -0.20402 0.20148 0.19788 0.19292 RFO step: Lambda0=2.290130928D-03 Lambda=-6.21125485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04836145 RMS(Int)= 0.00263789 Iteration 2 RMS(Cart)= 0.00275076 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00004512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15429 -0.00456 0.00000 0.01937 0.01937 3.17365 R2 2.06480 0.00040 0.00000 -0.00080 -0.00080 2.06399 R3 2.05574 0.00038 0.00000 0.00000 0.00000 2.05574 R4 2.06119 0.00034 0.00000 0.00221 0.00221 2.06340 R5 2.73088 0.00272 0.00000 -0.00777 -0.00777 2.72311 R6 2.79282 -0.00077 0.00000 0.00311 0.00311 2.79594 R7 2.79647 -0.00084 0.00000 0.00119 0.00119 2.79767 R8 2.88730 0.00057 0.00000 -0.00291 -0.00291 2.88439 R9 2.63274 0.00274 0.00000 -0.00571 -0.00571 2.62704 R10 2.06640 -0.00008 0.00000 0.00016 0.00016 2.06656 R11 2.06807 -0.00005 0.00000 -0.00002 -0.00002 2.06805 R12 2.05998 0.00001 0.00000 -0.00004 -0.00004 2.05993 R13 2.06234 -0.00010 0.00000 0.00018 0.00018 2.06252 R14 2.05927 0.00018 0.00000 0.00000 0.00000 2.05928 R15 2.08716 0.00021 0.00000 -0.00127 -0.00127 2.08589 R16 2.06787 0.00011 0.00000 0.00030 0.00030 2.06817 R17 2.08315 0.00009 0.00000 -0.00094 -0.00094 2.08221 R18 2.05659 0.00002 0.00000 0.00022 0.00022 2.05681 R19 1.83564 0.00013 0.00000 0.00022 0.00022 1.83586 A1 2.02035 0.00053 0.00000 -0.00714 -0.00724 2.01311 A2 1.88738 0.00225 0.00000 0.01865 0.01865 1.90603 A3 1.76281 0.00169 0.00000 -0.01880 -0.01884 1.74397 A4 1.92192 -0.00113 0.00000 0.01133 0.01125 1.93318 A5 1.89550 -0.00146 0.00000 0.00185 0.00169 1.89719 A6 1.97304 -0.00176 0.00000 -0.00901 -0.00890 1.96414 A7 2.08704 -0.00044 0.00000 0.00004 0.00004 2.08708 A8 2.13059 0.00006 0.00000 0.00279 0.00279 2.13338 A9 2.06555 0.00038 0.00000 -0.00285 -0.00285 2.06270 A10 1.58131 0.00044 0.00000 -0.01613 -0.01606 1.56524 A11 1.92012 -0.00064 0.00000 -0.00538 -0.00529 1.91484 A12 1.92407 0.00040 0.00000 -0.00528 -0.00528 1.91880 A13 2.10106 -0.00017 0.00000 0.01351 0.01337 2.11443 A14 1.93939 -0.00050 0.00000 0.00459 0.00442 1.94380 A15 1.95948 0.00048 0.00000 0.00278 0.00264 1.96213 A16 1.89836 0.00019 0.00000 -0.00306 -0.00306 1.89529 A17 1.90128 -0.00019 0.00000 0.00404 0.00404 1.90532 A18 1.97678 -0.00009 0.00000 0.00060 0.00060 1.97738 A19 1.89780 0.00004 0.00000 -0.00103 -0.00103 1.89677 A20 1.90403 0.00001 0.00000 -0.00097 -0.00097 1.90306 A21 1.88425 0.00004 0.00000 0.00039 0.00039 1.88464 A22 1.96684 -0.00001 0.00000 -0.00241 -0.00241 1.96442 A23 1.96689 -0.00002 0.00000 0.00117 0.00117 1.96806 A24 1.82312 0.00018 0.00000 0.00072 0.00072 1.82385 A25 1.95966 0.00013 0.00000 -0.00308 -0.00309 1.95657 A26 1.87917 0.00007 0.00000 0.00147 0.00147 1.88064 A27 1.85700 -0.00036 0.00000 0.00285 0.00284 1.85985 A28 1.93652 0.00015 0.00000 -0.00001 -0.00001 1.93651 A29 1.84444 -0.00039 0.00000 -0.00231 -0.00231 1.84213 A30 2.00247 0.00020 0.00000 -0.00037 -0.00037 2.00209 A31 1.85126 -0.00004 0.00000 0.00307 0.00307 1.85433 A32 1.93098 0.00003 0.00000 -0.00137 -0.00137 1.92962 A33 1.88923 0.00001 0.00000 0.00133 0.00133 1.89056 A34 1.89986 -0.00031 0.00000 0.00282 0.00282 1.90268 D1 -0.51404 -0.00073 0.00000 -0.13947 -0.13943 -0.65347 D2 -2.65781 -0.00058 0.00000 -0.14580 -0.14580 -2.80360 D3 1.45512 -0.00102 0.00000 -0.14193 -0.14189 1.31323 D4 1.65107 -0.00004 0.00000 -0.11463 -0.11457 1.53650 D5 -0.49269 0.00011 0.00000 -0.12096 -0.12093 -0.61362 D6 -2.66295 -0.00034 0.00000 -0.11709 -0.11703 -2.77998 D7 -2.55682 -0.00030 0.00000 -0.12633 -0.12639 -2.68322 D8 1.58260 -0.00015 0.00000 -0.13265 -0.13276 1.44984 D9 -0.58766 -0.00060 0.00000 -0.12879 -0.12885 -0.71651 D10 1.72714 0.00047 0.00000 -0.00319 -0.00317 1.72398 D11 -2.57053 -0.00005 0.00000 -0.01636 -0.01643 -2.58696 D12 -0.22801 -0.00007 0.00000 0.00857 0.00860 -0.21941 D13 -1.41240 0.00036 0.00000 0.00293 0.00296 -1.40944 D14 0.57311 -0.00016 0.00000 -0.01024 -0.01030 0.56281 D15 2.91563 -0.00018 0.00000 0.01468 0.01472 2.93036 D16 -2.65224 -0.00025 0.00000 0.03875 0.03874 -2.61349 D17 -0.41233 -0.00010 0.00000 0.03341 0.03340 -0.37893 D18 1.59614 -0.00044 0.00000 0.03777 0.03777 1.63391 D19 0.48738 -0.00014 0.00000 0.03287 0.03287 0.52025 D20 2.72729 0.00001 0.00000 0.02753 0.02753 2.75482 D21 -1.54742 -0.00033 0.00000 0.03189 0.03189 -1.51553 D22 2.32896 0.00026 0.00000 -0.02510 -0.02510 2.30387 D23 -1.95510 0.00007 0.00000 -0.02277 -0.02277 -1.97786 D24 0.12471 -0.00007 0.00000 -0.02291 -0.02291 0.10180 D25 -0.81060 0.00015 0.00000 -0.01905 -0.01905 -0.82966 D26 1.18852 -0.00004 0.00000 -0.01672 -0.01672 1.17179 D27 -3.01485 -0.00018 0.00000 -0.01687 -0.01687 -3.03173 D28 3.13097 -0.00014 0.00000 -0.00728 -0.00729 3.12367 D29 -1.08620 -0.00009 0.00000 -0.00797 -0.00799 -1.09419 D30 1.01086 -0.00023 0.00000 -0.00427 -0.00428 1.00658 D31 1.33166 -0.00017 0.00000 0.00996 0.01000 1.34166 D32 -2.88550 -0.00012 0.00000 0.00927 0.00930 -2.87620 D33 -0.78844 -0.00026 0.00000 0.01297 0.01301 -0.77543 D34 -1.00257 0.00025 0.00000 -0.01604 -0.01606 -1.01863 D35 1.06345 0.00030 0.00000 -0.01673 -0.01675 1.04669 D36 -3.12267 0.00016 0.00000 -0.01303 -0.01305 -3.13573 D37 1.40763 -0.00030 0.00000 0.00886 0.00887 1.41650 D38 3.13348 0.00017 0.00000 -0.01018 -0.01015 3.12333 D39 -0.73980 -0.00010 0.00000 0.01769 0.01765 -0.72215 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.220766 0.001800 NO RMS Displacement 0.048296 0.001200 NO Predicted change in Energy= 6.492975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040116 0.014247 -0.106663 2 6 0 -0.009772 0.000910 2.099560 3 6 0 1.107638 -0.004223 1.189688 4 6 0 2.053780 1.189729 1.094530 5 1 0 2.727595 1.170137 1.955630 6 1 0 2.650060 1.103727 0.180918 7 1 0 1.536387 2.148865 1.069663 8 1 0 -0.867852 -0.577938 0.026946 9 1 0 -0.204610 1.044929 -0.354097 10 1 0 0.660455 -0.462962 -0.868047 11 6 0 -0.464508 -1.270195 2.705004 12 1 0 -1.535258 -1.273662 2.916487 13 1 0 -0.157021 -2.144185 2.131344 14 1 0 0.069262 -1.323315 3.669708 15 6 0 -0.737129 1.241874 2.449887 16 1 0 -1.818976 1.097559 2.368915 17 1 0 -0.528337 1.415079 3.517828 18 1 0 -0.426458 2.123979 1.893082 19 8 0 1.786321 -1.216871 1.227691 20 1 0 2.520177 -1.188964 0.591705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206827 0.000000 3 C 1.679425 1.441006 0.000000 4 C 2.622873 2.584883 1.526356 0.000000 5 H 3.579340 2.980098 2.142440 1.093574 0.000000 6 H 2.842794 3.460072 2.150404 1.094365 1.777646 7 H 2.859923 2.839895 2.198640 1.090070 1.778151 8 H 1.092218 2.316700 2.362981 3.577752 4.438787 9 H 1.087851 2.673644 2.281664 2.686971 3.734748 10 H 1.091905 3.077511 2.155154 2.919666 3.861766 11 C 3.132077 1.479545 2.523987 3.871257 4.087335 12 H 3.644166 2.149189 3.402677 4.719006 5.006728 13 H 3.115504 2.150378 2.658103 4.132506 4.397342 14 H 4.006356 2.055524 2.994783 4.109166 4.027667 15 C 2.940599 1.480462 2.558129 3.103044 3.500535 16 H 3.279980 2.132700 3.342090 4.078087 4.565894 17 H 3.927136 2.068880 3.179790 3.548307 3.619607 18 H 2.944085 2.173403 2.716147 2.768047 3.295721 19 O 2.519004 2.338609 1.390169 2.425075 2.667152 20 H 2.843614 3.176487 1.938160 2.475590 2.732887 6 7 8 9 10 6 H 0.000000 7 H 1.767045 0.000000 8 H 3.902231 3.781941 0.000000 9 H 2.904968 2.505362 1.794096 0.000000 10 H 2.741053 3.368028 1.774811 1.812793 0.000000 11 C 4.659083 4.285778 2.795336 3.845185 3.831953 12 H 5.536444 4.955749 3.046131 4.224122 4.449841 13 H 4.715167 4.735512 2.717885 4.043529 3.534278 14 H 4.972193 4.579161 3.834512 4.677028 4.656279 15 C 4.079259 2.810076 3.033059 2.860890 3.983515 16 H 4.975907 3.748568 3.032614 3.166029 4.365859 17 H 4.618887 3.285580 4.034060 3.903026 4.916926 18 H 3.665704 2.128708 3.313254 2.502675 3.936684 19 O 2.688300 3.378700 2.982391 3.403175 2.495611 20 H 2.332820 3.512462 3.488703 3.648190 2.473161 11 12 13 14 15 11 C 0.000000 12 H 1.091441 0.000000 13 H 1.089722 1.809364 0.000000 14 H 1.103805 1.773215 1.758293 0.000000 15 C 2.539665 2.680046 3.450129 2.952697 0.000000 16 H 2.748417 2.450106 3.650676 3.334387 1.094430 17 H 2.806323 2.933399 3.837782 2.806954 1.101858 18 H 3.490140 3.717628 4.283292 3.909727 1.088419 19 O 2.692866 3.726680 2.335183 2.987150 3.729207 20 H 3.658002 4.675290 3.232696 3.936894 4.468988 16 17 18 19 20 16 H 0.000000 17 H 1.756864 0.000000 18 H 1.794175 1.775589 0.000000 19 O 4.433638 4.186827 4.062070 0.000000 20 H 5.216791 4.963534 4.620804 0.971495 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575877 0.170400 1.572495 2 6 0 0.799538 0.040883 -0.148419 3 6 0 -0.635298 -0.077557 -0.087462 4 6 0 -1.541858 0.967658 -0.732006 5 1 0 -1.552776 0.800912 -1.812737 6 1 0 -2.559559 0.846230 -0.348374 7 1 0 -1.227414 1.992340 -0.533495 8 1 0 0.273408 -0.288323 2.083600 9 1 0 -0.617972 1.238103 1.776601 10 1 0 -1.487821 -0.349431 1.873144 11 6 0 1.632179 -1.181419 -0.190169 12 1 0 2.608252 -1.039184 0.277050 13 1 0 1.114704 -2.057584 0.199765 14 1 0 1.797634 -1.366481 -1.265697 15 6 0 1.483670 1.353732 -0.161032 16 1 0 2.303366 1.374904 0.563832 17 1 0 1.949985 1.434192 -1.156103 18 1 0 0.827052 2.210351 -0.020624 19 8 0 -1.048310 -1.377053 -0.358199 20 1 0 -2.016501 -1.421796 -0.291816 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0945916 2.3267913 1.9034309 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.8158034965 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.575877 0.170400 1.572495 2 C 2 1.9255 1.100 0.799538 0.040883 -0.148419 3 C 3 1.9255 1.100 -0.635298 -0.077557 -0.087462 4 C 4 1.9255 1.100 -1.541858 0.967658 -0.732006 5 H 5 1.4430 1.100 -1.552776 0.800912 -1.812737 6 H 6 1.4430 1.100 -2.559559 0.846230 -0.348374 7 H 7 1.4430 1.100 -1.227414 1.992340 -0.533495 8 H 8 1.4430 1.100 0.273408 -0.288323 2.083600 9 H 9 1.4430 1.100 -0.617972 1.238103 1.776601 10 H 10 1.4430 1.100 -1.487821 -0.349431 1.873144 11 C 11 1.9255 1.100 1.632179 -1.181419 -0.190169 12 H 12 1.4430 1.100 2.608252 -1.039184 0.277050 13 H 13 1.4430 1.100 1.114704 -2.057584 0.199765 14 H 14 1.4430 1.100 1.797634 -1.366481 -1.265697 15 C 15 1.9255 1.100 1.483670 1.353732 -0.161032 16 H 16 1.4430 1.100 2.303366 1.374904 0.563832 17 H 17 1.4430 1.100 1.949985 1.434192 -1.156103 18 H 18 1.4430 1.100 0.827052 2.210351 -0.020624 19 O 19 1.7500 1.100 -1.048310 -1.377053 -0.358199 20 H 20 1.4430 1.100 -2.016501 -1.421796 -0.291816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.001092 -0.003735 -0.000058 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5622483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1355 425. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1364 581. Error on total polarization charges = 0.00582 SCF Done: E(RB3LYP) = -311.474950845 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0099 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 0.005388706 0.000951418 0.007016404 2 6 -0.004052110 0.000135740 0.002433123 3 6 -0.001988509 0.000846735 -0.007961422 4 6 0.000115316 0.001217390 0.000791524 5 1 -0.000009995 0.000147512 -0.000077998 6 1 -0.000330651 -0.000137619 0.000060151 7 1 -0.000095234 0.000004087 -0.000162208 8 1 0.000312870 -0.000723334 -0.000876894 9 1 -0.000502606 -0.000236185 -0.001105530 10 1 -0.000990255 0.000560199 -0.001270140 11 6 0.000068698 0.000845544 -0.000816661 12 1 0.000111790 0.000275651 0.000567836 13 1 0.000099597 0.000101644 0.000085228 14 1 0.000255258 -0.000434986 0.000291974 15 6 0.000961319 -0.000396492 -0.000728463 16 1 -0.000053626 -0.000135555 0.000289332 17 1 -0.000282484 0.000207309 0.000214317 18 1 0.000070607 -0.000005787 0.000236571 19 8 0.001019844 -0.003330463 0.001186741 20 1 -0.000098534 0.000107192 -0.000173885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961422 RMS 0.001804787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005565898 RMS 0.000926806 Search for a saddle point. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00136 0.00221 0.00500 0.00916 0.00949 Eigenvalues --- 0.01682 0.01901 0.02549 0.04243 0.05473 Eigenvalues --- 0.05732 0.05959 0.06635 0.06832 0.06947 Eigenvalues --- 0.07941 0.08008 0.10848 0.12729 0.15930 Eigenvalues --- 0.15994 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16044 0.16245 0.17681 0.20960 0.24858 Eigenvalues --- 0.25106 0.30316 0.33511 0.33630 0.33657 Eigenvalues --- 0.34038 0.34351 0.34356 0.34391 0.34477 Eigenvalues --- 0.34497 0.34645 0.34866 0.34896 0.35024 Eigenvalues --- 0.35136 0.40915 0.48509 0.52941 Eigenvectors required to have negative eigenvalues: D14 D5 D4 D8 A10 1 -0.30875 0.25883 0.25709 0.24318 -0.24278 D7 D6 D33 D9 D11 1 0.24144 0.22184 0.21073 0.20620 -0.19789 RFO step: Lambda0=2.033244044D-03 Lambda=-1.01187867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08901638 RMS(Int)= 0.02449947 Iteration 2 RMS(Cart)= 0.02833514 RMS(Int)= 0.00116564 Iteration 3 RMS(Cart)= 0.00110309 RMS(Int)= 0.00042213 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00042212 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17365 -0.00557 0.00000 0.03958 0.03958 3.21323 R2 2.06399 0.00003 0.00000 0.00429 0.00429 2.06828 R3 2.05574 0.00015 0.00000 -0.00038 -0.00038 2.05536 R4 2.06340 0.00007 0.00000 -0.00163 -0.00163 2.06177 R5 2.72311 0.00381 0.00000 -0.01383 -0.01383 2.70927 R6 2.79594 -0.00079 0.00000 0.01246 0.01246 2.80840 R7 2.79767 -0.00062 0.00000 0.01026 0.01026 2.80793 R8 2.88439 0.00072 0.00000 -0.00696 -0.00696 2.87743 R9 2.62704 0.00329 0.00000 -0.00961 -0.00961 2.61743 R10 2.06656 -0.00007 0.00000 -0.00002 -0.00002 2.06654 R11 2.06805 -0.00022 0.00000 0.00084 0.00084 2.06889 R12 2.05993 0.00005 0.00000 -0.00118 -0.00118 2.05875 R13 2.06252 -0.00000 0.00000 -0.00074 -0.00074 2.06178 R14 2.05928 -0.00010 0.00000 0.00097 0.00097 2.06025 R15 2.08589 0.00040 0.00000 -0.00343 -0.00343 2.08246 R16 2.06817 0.00005 0.00000 -0.00122 -0.00122 2.06695 R17 2.08221 0.00019 0.00000 -0.00178 -0.00178 2.08043 R18 2.05681 -0.00011 0.00000 0.00020 0.00020 2.05702 R19 1.83586 0.00004 0.00000 0.00108 0.00108 1.83694 A1 2.01311 0.00018 0.00000 0.07320 0.07324 2.08635 A2 1.90603 0.00147 0.00000 -0.01935 -0.01954 1.88648 A3 1.74397 0.00203 0.00000 -0.01610 -0.01594 1.72803 A4 1.93318 -0.00072 0.00000 -0.01578 -0.01597 1.91721 A5 1.89719 -0.00130 0.00000 -0.03484 -0.03441 1.86278 A6 1.96414 -0.00154 0.00000 0.01460 0.01438 1.97852 A7 2.08708 0.00029 0.00000 -0.00436 -0.00496 2.08212 A8 2.13338 -0.00039 0.00000 0.00894 0.00831 2.14169 A9 2.06270 0.00011 0.00000 -0.00413 -0.00473 2.05797 A10 1.56524 0.00108 0.00000 -0.09931 -0.09871 1.46654 A11 1.91484 -0.00075 0.00000 -0.00695 -0.00618 1.90866 A12 1.91880 -0.00003 0.00000 0.01750 0.01740 1.93619 A13 2.11443 -0.00108 0.00000 0.03201 0.02948 2.14390 A14 1.94380 -0.00027 0.00000 0.01556 0.01456 1.95837 A15 1.96213 0.00103 0.00000 0.01695 0.01584 1.97797 A16 1.89529 0.00033 0.00000 -0.00240 -0.00240 1.89290 A17 1.90532 -0.00043 0.00000 0.00111 0.00111 1.90643 A18 1.97738 -0.00010 0.00000 -0.00046 -0.00046 1.97692 A19 1.89677 0.00011 0.00000 0.00051 0.00051 1.89728 A20 1.90306 -0.00002 0.00000 -0.00019 -0.00019 1.90287 A21 1.88464 0.00011 0.00000 0.00149 0.00149 1.88613 A22 1.96442 -0.00004 0.00000 -0.00281 -0.00284 1.96158 A23 1.96806 -0.00006 0.00000 -0.00113 -0.00115 1.96691 A24 1.82385 0.00039 0.00000 0.00640 0.00640 1.83024 A25 1.95657 0.00027 0.00000 -0.00930 -0.00933 1.94724 A26 1.88064 -0.00028 0.00000 0.00903 0.00902 1.88966 A27 1.85985 -0.00030 0.00000 -0.00013 -0.00014 1.85971 A28 1.93651 -0.00012 0.00000 0.00399 0.00399 1.94050 A29 1.84213 0.00039 0.00000 -0.00331 -0.00331 1.83882 A30 2.00209 0.00012 0.00000 -0.00019 -0.00019 2.00190 A31 1.85433 -0.00033 0.00000 0.00568 0.00568 1.86001 A32 1.92962 0.00014 0.00000 -0.00377 -0.00377 1.92585 A33 1.89056 -0.00022 0.00000 -0.00201 -0.00201 1.88854 A34 1.90268 -0.00031 0.00000 -0.00048 -0.00048 1.90221 D1 -0.65347 -0.00081 0.00000 0.26224 0.26279 -0.39068 D2 -2.80360 0.00008 0.00000 0.27121 0.27036 -2.53324 D3 1.31323 -0.00068 0.00000 0.24268 0.24249 1.55572 D4 1.53650 -0.00042 0.00000 0.28096 0.28166 1.81816 D5 -0.61362 0.00047 0.00000 0.28993 0.28923 -0.32440 D6 -2.77998 -0.00029 0.00000 0.26140 0.26135 -2.51863 D7 -2.68322 -0.00059 0.00000 0.28207 0.28296 -2.40025 D8 1.44984 0.00030 0.00000 0.29104 0.29053 1.74038 D9 -0.71651 -0.00047 0.00000 0.26251 0.26266 -0.45386 D10 1.72398 0.00036 0.00000 -0.00760 -0.00717 1.71681 D11 -2.58696 -0.00011 0.00000 -0.07286 -0.07324 -2.66019 D12 -0.21941 -0.00002 0.00000 0.01265 0.01283 -0.20658 D13 -1.40944 0.00007 0.00000 -0.07388 -0.07360 -1.48304 D14 0.56281 -0.00040 0.00000 -0.13914 -0.13967 0.42314 D15 2.93036 -0.00031 0.00000 -0.05363 -0.05360 2.87675 D16 -2.61349 -0.00053 0.00000 -0.08728 -0.08712 -2.70061 D17 -0.37893 -0.00025 0.00000 -0.10350 -0.10332 -0.48224 D18 1.63391 -0.00041 0.00000 -0.10045 -0.10028 1.53363 D19 0.52025 -0.00026 0.00000 -0.02361 -0.02380 0.49645 D20 2.75482 0.00003 0.00000 -0.03983 -0.04000 2.71482 D21 -1.51553 -0.00013 0.00000 -0.03678 -0.03696 -1.55249 D22 2.30387 0.00026 0.00000 0.07180 0.07188 2.37575 D23 -1.97786 0.00003 0.00000 0.07857 0.07866 -1.89921 D24 0.10180 0.00008 0.00000 0.07371 0.07380 0.17560 D25 -0.82966 -0.00002 0.00000 0.00640 0.00632 -0.82334 D26 1.17179 -0.00026 0.00000 0.01318 0.01309 1.18489 D27 -3.03173 -0.00021 0.00000 0.00832 0.00824 -3.02349 D28 3.12367 0.00006 0.00000 -0.03275 -0.03294 3.09074 D29 -1.09419 0.00014 0.00000 -0.03288 -0.03307 -1.12726 D30 1.00658 -0.00008 0.00000 -0.03051 -0.03070 0.97588 D31 1.34166 -0.00024 0.00000 0.08226 0.08268 1.42434 D32 -2.87620 -0.00016 0.00000 0.08213 0.08255 -2.79365 D33 -0.77543 -0.00038 0.00000 0.08450 0.08492 -0.69052 D34 -1.01863 0.00020 0.00000 -0.00360 -0.00383 -1.02246 D35 1.04669 0.00027 0.00000 -0.00373 -0.00397 1.04273 D36 -3.13573 0.00005 0.00000 -0.00136 -0.00160 -3.13732 D37 1.41650 -0.00055 0.00000 0.08015 0.08045 1.49694 D38 3.12333 0.00056 0.00000 -0.02004 -0.01976 3.10356 D39 -0.72215 -0.00028 0.00000 0.06471 0.06414 -0.65801 Item Value Threshold Converged? Maximum Force 0.005566 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.484014 0.001800 NO RMS Displacement 0.109945 0.001200 NO Predicted change in Energy= 1.015190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016077 0.002402 -0.042096 2 6 0 -0.008679 -0.003870 2.064713 3 6 0 1.151978 0.008891 1.223186 4 6 0 2.056797 1.225507 1.082928 5 1 0 2.746512 1.243630 1.931368 6 1 0 2.638330 1.137853 0.159488 7 1 0 1.509835 2.167111 1.049680 8 1 0 -0.996308 -0.369794 0.143523 9 1 0 -0.030077 1.005666 -0.459608 10 1 0 0.499818 -0.719091 -0.702262 11 6 0 -0.475289 -1.292008 2.640551 12 1 0 -1.541416 -1.281752 2.872189 13 1 0 -0.207418 -2.150109 2.023687 14 1 0 0.082437 -1.397980 3.585058 15 6 0 -0.734139 1.234052 2.450884 16 1 0 -1.816685 1.098213 2.373413 17 1 0 -0.511791 1.381090 3.519041 18 1 0 -0.425562 2.128667 1.912986 19 8 0 1.846425 -1.188570 1.270992 20 1 0 2.601029 -1.141187 0.660056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.106963 0.000000 3 C 1.700368 1.433686 0.000000 4 C 2.631768 2.596432 1.522670 0.000000 5 H 3.590332 3.027394 2.137438 1.093566 0.000000 6 H 2.864629 3.455441 2.148314 1.094809 1.778328 7 H 2.847675 2.837135 2.194557 1.089444 1.777515 8 H 1.094489 2.190954 2.433969 3.570562 4.450643 9 H 1.087652 2.718790 2.285304 2.604379 3.671899 10 H 1.091044 2.902802 2.159310 3.064727 3.979437 11 C 3.018863 1.486140 2.519774 3.895578 4.160817 12 H 3.545122 2.152738 3.411648 4.736553 5.064486 13 H 2.991774 2.155811 2.673955 4.172107 4.500188 14 H 3.888665 2.064775 2.949855 4.128127 4.100011 15 C 2.880057 1.485891 2.562362 3.108166 3.519221 16 H 3.224050 2.139806 3.364908 4.084779 4.586864 17 H 3.855012 2.070339 3.149922 3.543514 3.627139 18 H 2.922052 2.178193 2.730917 2.768898 3.293278 19 O 2.548095 2.339854 1.385082 2.430513 2.676164 20 H 2.912523 3.174449 1.933789 2.465006 2.706428 6 7 8 9 10 6 H 0.000000 7 H 1.767856 0.000000 8 H 3.934952 3.679369 0.000000 9 H 2.742472 2.449129 1.785850 0.000000 10 H 2.960421 3.524145 1.753782 1.820565 0.000000 11 C 4.664174 4.293843 2.712396 3.884393 3.528947 12 H 5.539270 4.952406 2.928213 4.314777 4.154506 13 H 4.731196 4.747213 2.706822 4.019592 3.158922 14 H 4.969665 4.601682 3.750336 4.706326 4.360758 15 C 4.078394 2.805243 2.822228 3.003136 3.908931 16 H 4.974957 3.736382 2.792933 3.350604 4.257764 17 H 4.611835 3.286723 3.833337 4.025250 4.822189 18 H 3.666593 2.119561 3.114331 2.654570 3.975622 19 O 2.697183 3.379773 3.165866 3.366142 2.434644 20 H 2.333663 3.505331 3.715196 3.575660 2.539520 11 12 13 14 15 11 C 0.000000 12 H 1.091049 0.000000 13 H 1.090236 1.803760 0.000000 14 H 1.101990 1.777242 1.757155 0.000000 15 C 2.546362 2.675531 3.451446 2.980057 0.000000 16 H 2.753882 2.447199 3.641929 3.362399 1.093783 17 H 2.813988 2.927331 3.846828 2.842656 1.100917 18 H 3.497547 3.714317 4.285762 3.935876 1.088526 19 O 2.697544 3.748330 2.389430 2.917260 3.731025 20 H 3.661808 4.698206 3.280973 3.868448 4.469023 16 17 18 19 20 16 H 0.000000 17 H 1.759327 0.000000 18 H 1.791382 1.773617 0.000000 19 O 4.456802 4.149465 4.071626 0.000000 20 H 5.240869 4.921923 4.628394 0.972068 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427673 0.136613 1.573467 2 6 0 0.774599 0.049674 -0.154618 3 6 0 -0.651613 -0.084899 -0.097471 4 6 0 -1.603249 0.980405 -0.624768 5 1 0 -1.695792 0.856683 -1.707364 6 1 0 -2.589140 0.840310 -0.169797 7 1 0 -1.273439 1.996338 -0.410305 8 1 0 0.547451 -0.080338 2.020648 9 1 0 -0.731120 1.150751 1.823326 10 1 0 -1.117895 -0.624378 1.940705 11 6 0 1.618296 -1.172033 -0.219571 12 1 0 2.622469 -1.004989 0.173014 13 1 0 1.144206 -2.035931 0.246832 14 1 0 1.701259 -1.401510 -1.294206 15 6 0 1.454462 1.369047 -0.224699 16 1 0 2.314418 1.406875 0.450138 17 1 0 1.855085 1.436603 -1.247908 18 1 0 0.803864 2.225481 -0.056973 19 8 0 -1.067009 -1.376931 -0.374153 20 1 0 -2.034223 -1.423285 -0.288926 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1079927 2.3511039 1.9058531 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.4503668855 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.427673 0.136613 1.573467 2 C 2 1.9255 1.100 0.774599 0.049674 -0.154618 3 C 3 1.9255 1.100 -0.651613 -0.084899 -0.097471 4 C 4 1.9255 1.100 -1.603249 0.980405 -0.624768 5 H 5 1.4430 1.100 -1.695792 0.856683 -1.707364 6 H 6 1.4430 1.100 -2.589140 0.840310 -0.169797 7 H 7 1.4430 1.100 -1.273439 1.996338 -0.410305 8 H 8 1.4430 1.100 0.547451 -0.080338 2.020648 9 H 9 1.4430 1.100 -0.731120 1.150751 1.823326 10 H 10 1.4430 1.100 -1.117895 -0.624378 1.940705 11 C 11 1.9255 1.100 1.618296 -1.172033 -0.219571 12 H 12 1.4430 1.100 2.622469 -1.004989 0.173014 13 H 13 1.4430 1.100 1.144206 -2.035931 0.246832 14 H 14 1.4430 1.100 1.701259 -1.401510 -1.294206 15 C 15 1.9255 1.100 1.454462 1.369047 -0.224699 16 H 16 1.4430 1.100 2.314418 1.406875 0.450138 17 H 17 1.4430 1.100 1.855085 1.436603 -1.247908 18 H 18 1.4430 1.100 0.803864 2.225481 -0.056973 19 O 19 1.7500 1.100 -1.067009 -1.376931 -0.374153 20 H 20 1.4430 1.100 -2.034223 -1.423285 -0.288926 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.12D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999652 -0.006678 -0.024991 -0.005158 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1341 604. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1379 587. Error on total polarization charges = 0.00580 SCF Done: E(RB3LYP) = -311.473726327 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0099 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 0.001882219 -0.002612599 -0.000595323 2 6 -0.000990365 0.000986362 0.001299116 3 6 -0.002134628 0.001034757 -0.002222606 4 6 0.000438253 -0.000251157 0.000610584 5 1 0.000131334 0.000137573 -0.000002021 6 1 -0.000337830 0.000028143 0.000312610 7 1 -0.000219874 0.000116426 0.000002558 8 1 0.000294570 0.000289038 0.000625532 9 1 -0.000344987 0.000429378 0.001059519 10 1 0.000042114 0.000598204 -0.000697228 11 6 0.000114657 0.000176157 -0.000596933 12 1 0.000055584 0.000156155 0.000083661 13 1 0.000099287 0.000013355 0.000183733 14 1 -0.000052942 -0.000332613 0.000239626 15 6 0.000231039 -0.000281176 -0.000474637 16 1 0.000274895 -0.000094706 0.000123368 17 1 0.000025179 0.000250836 0.000227146 18 1 0.000186310 0.000040963 -0.000037833 19 8 0.000393133 -0.000472116 -0.000086351 20 1 -0.000087948 -0.000212981 -0.000054523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612599 RMS 0.000711860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546918 RMS 0.000445825 Search for a saddle point. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00097 0.00222 0.00500 0.00918 0.00952 Eigenvalues --- 0.01682 0.01901 0.02562 0.04273 0.05473 Eigenvalues --- 0.05742 0.05960 0.06635 0.06832 0.06948 Eigenvalues --- 0.07941 0.08008 0.10910 0.12827 0.15933 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16012 Eigenvalues --- 0.16075 0.16263 0.17715 0.20967 0.24941 Eigenvalues --- 0.25182 0.30316 0.33511 0.33630 0.33657 Eigenvalues --- 0.34039 0.34351 0.34357 0.34391 0.34477 Eigenvalues --- 0.34497 0.34645 0.34866 0.34896 0.35024 Eigenvalues --- 0.35136 0.40915 0.48510 0.52941 Eigenvectors required to have negative eigenvalues: D14 D5 D4 D8 D7 1 -0.32614 0.24447 0.24106 0.23838 0.23498 A10 D33 D6 D9 D31 1 -0.23083 0.21864 0.21340 0.20732 0.20456 RFO step: Lambda0=1.378289527D-03 Lambda=-2.41366610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10681794 RMS(Int)= 0.00764654 Iteration 2 RMS(Cart)= 0.01027560 RMS(Int)= 0.00086061 Iteration 3 RMS(Cart)= 0.00012166 RMS(Int)= 0.00085434 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00085434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21323 -0.00155 0.00000 0.09052 0.09052 3.30375 R2 2.06828 -0.00026 0.00000 0.00175 0.00175 2.07003 R3 2.05536 -0.00000 0.00000 -0.00173 -0.00173 2.05363 R4 2.06177 0.00005 0.00000 -0.00051 -0.00051 2.06126 R5 2.70927 0.00066 0.00000 -0.03210 -0.03210 2.67717 R6 2.80840 -0.00012 0.00000 0.02118 0.02118 2.82958 R7 2.80793 -0.00045 0.00000 0.01455 0.01455 2.82247 R8 2.87743 -0.00006 0.00000 -0.01487 -0.01487 2.86256 R9 2.61743 0.00075 0.00000 -0.02299 -0.02299 2.59444 R10 2.06654 0.00008 0.00000 0.00096 0.00096 2.06750 R11 2.06889 -0.00044 0.00000 -0.00118 -0.00118 2.06771 R12 2.05875 0.00021 0.00000 -0.00043 -0.00043 2.05832 R13 2.06178 -0.00003 0.00000 -0.00058 -0.00058 2.06121 R14 2.06025 -0.00010 0.00000 0.00019 0.00019 2.06044 R15 2.08246 0.00021 0.00000 -0.00542 -0.00542 2.07704 R16 2.06695 -0.00027 0.00000 -0.00307 -0.00307 2.06389 R17 2.08043 0.00025 0.00000 -0.00224 -0.00224 2.07819 R18 2.05702 0.00011 0.00000 0.00119 0.00119 2.05820 R19 1.83694 -0.00005 0.00000 0.00110 0.00110 1.83805 A1 2.08635 -0.00093 0.00000 0.06340 0.06387 2.15022 A2 1.88648 -0.00089 0.00000 -0.04331 -0.04316 1.84333 A3 1.72803 0.00116 0.00000 -0.02827 -0.02829 1.69974 A4 1.91721 0.00044 0.00000 -0.01184 -0.01130 1.90592 A5 1.86278 0.00025 0.00000 -0.00915 -0.00869 1.85409 A6 1.97852 0.00006 0.00000 0.03315 0.03233 2.01085 A7 2.08212 0.00051 0.00000 -0.00142 -0.00261 2.07951 A8 2.14169 -0.00113 0.00000 0.00363 0.00240 2.14409 A9 2.05797 0.00062 0.00000 -0.00669 -0.00785 2.05012 A10 1.46654 0.00061 0.00000 -0.13638 -0.13531 1.33123 A11 1.90866 0.00030 0.00000 -0.00436 -0.00293 1.90573 A12 1.93619 -0.00060 0.00000 -0.00065 0.00023 1.93642 A13 2.14390 -0.00117 0.00000 0.03527 0.03025 2.17415 A14 1.95837 0.00052 0.00000 0.03792 0.03416 1.99252 A15 1.97797 0.00034 0.00000 0.01881 0.01623 1.99420 A16 1.89290 0.00033 0.00000 -0.00421 -0.00422 1.88868 A17 1.90643 -0.00011 0.00000 0.00677 0.00677 1.91320 A18 1.97692 -0.00024 0.00000 -0.00239 -0.00240 1.97451 A19 1.89728 -0.00003 0.00000 -0.00079 -0.00078 1.89650 A20 1.90287 -0.00003 0.00000 -0.00234 -0.00236 1.90051 A21 1.88613 0.00008 0.00000 0.00301 0.00300 1.88913 A22 1.96158 -0.00026 0.00000 -0.01061 -0.01067 1.95091 A23 1.96691 0.00011 0.00000 0.00176 0.00166 1.96857 A24 1.83024 0.00050 0.00000 0.01386 0.01384 1.84408 A25 1.94724 0.00012 0.00000 -0.01654 -0.01666 1.93058 A26 1.88966 -0.00019 0.00000 0.00971 0.00973 1.89939 A27 1.85971 -0.00027 0.00000 0.00539 0.00532 1.86503 A28 1.94050 -0.00009 0.00000 0.00276 0.00274 1.94324 A29 1.83882 0.00032 0.00000 0.00026 0.00024 1.83906 A30 2.00190 -0.00021 0.00000 -0.00571 -0.00572 1.99618 A31 1.86001 -0.00007 0.00000 0.01274 0.01272 1.87272 A32 1.92585 0.00019 0.00000 -0.00638 -0.00639 1.91945 A33 1.88854 -0.00013 0.00000 -0.00192 -0.00193 1.88662 A34 1.90221 0.00031 0.00000 0.00888 0.00888 1.91109 D1 -0.39068 -0.00035 0.00000 0.20592 0.20644 -0.18425 D2 -2.53324 0.00065 0.00000 0.21659 0.21553 -2.31771 D3 1.55572 0.00041 0.00000 0.19606 0.19662 1.75233 D4 1.81816 -0.00134 0.00000 0.20053 0.20066 2.01882 D5 -0.32440 -0.00034 0.00000 0.21121 0.20976 -0.11464 D6 -2.51863 -0.00058 0.00000 0.19067 0.19085 -2.32778 D7 -2.40025 -0.00106 0.00000 0.20902 0.20991 -2.19034 D8 1.74038 -0.00006 0.00000 0.21970 0.21901 1.95939 D9 -0.45386 -0.00030 0.00000 0.19917 0.20010 -0.25376 D10 1.71681 -0.00040 0.00000 -0.03327 -0.03322 1.68360 D11 -2.66019 0.00022 0.00000 -0.12268 -0.12354 -2.78373 D12 -0.20658 -0.00001 0.00000 0.02004 0.02118 -0.18541 D13 -1.48304 -0.00039 0.00000 -0.12606 -0.12623 -1.60927 D14 0.42314 0.00023 0.00000 -0.21547 -0.21655 0.20659 D15 2.87675 -0.00001 0.00000 -0.07275 -0.07184 2.80492 D16 -2.70061 -0.00004 0.00000 -0.03328 -0.03318 -2.73379 D17 -0.48224 -0.00001 0.00000 -0.06328 -0.06311 -0.54535 D18 1.53363 0.00001 0.00000 -0.04781 -0.04761 1.48602 D19 0.49645 0.00001 0.00000 0.05473 0.05452 0.55097 D20 2.71482 0.00004 0.00000 0.02473 0.02459 2.73941 D21 -1.55249 0.00007 0.00000 0.04020 0.04008 -1.51241 D22 2.37575 0.00003 0.00000 0.06483 0.06481 2.44056 D23 -1.89921 0.00008 0.00000 0.08130 0.08129 -1.81792 D24 0.17560 0.00002 0.00000 0.07586 0.07585 0.25145 D25 -0.82334 0.00003 0.00000 -0.02658 -0.02657 -0.84991 D26 1.18489 0.00009 0.00000 -0.01011 -0.01009 1.17480 D27 -3.02349 0.00003 0.00000 -0.01555 -0.01553 -3.03902 D28 3.09074 0.00027 0.00000 -0.02348 -0.02387 3.06687 D29 -1.12726 0.00036 0.00000 -0.02301 -0.02341 -1.15067 D30 0.97588 0.00023 0.00000 -0.01599 -0.01639 0.95949 D31 1.42434 -0.00022 0.00000 0.13675 0.13706 1.56140 D32 -2.79365 -0.00013 0.00000 0.13722 0.13752 -2.65613 D33 -0.69052 -0.00026 0.00000 0.14424 0.14454 -0.54598 D34 -1.02246 -0.00003 0.00000 -0.01410 -0.01400 -1.03647 D35 1.04273 0.00005 0.00000 -0.01364 -0.01355 1.02918 D36 -3.13732 -0.00007 0.00000 -0.00661 -0.00653 3.13934 D37 1.49694 -0.00025 0.00000 0.11543 0.11588 1.61283 D38 3.10356 0.00041 0.00000 -0.02674 -0.02686 3.07670 D39 -0.65801 -0.00044 0.00000 0.10768 0.10735 -0.55066 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.411659 0.001800 NO RMS Displacement 0.110346 0.001200 NO Predicted change in Energy= 9.699440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032549 -0.038100 0.045104 2 6 0 0.003106 -0.001714 2.016270 3 6 0 1.209413 0.025525 1.273895 4 6 0 2.059052 1.261172 1.059602 5 1 0 2.780557 1.326456 1.879460 6 1 0 2.607370 1.171048 0.117017 7 1 0 1.476432 2.180940 1.028480 8 1 0 -1.086481 -0.237561 0.267311 9 1 0 0.046737 0.898845 -0.499727 10 1 0 0.338917 -0.916395 -0.484422 11 6 0 -0.497260 -1.309409 2.546954 12 1 0 -1.573107 -1.288725 2.725415 13 1 0 -0.229835 -2.153534 1.910735 14 1 0 0.018624 -1.457210 3.506165 15 6 0 -0.703514 1.237248 2.459519 16 1 0 -1.785952 1.136533 2.354636 17 1 0 -0.486115 1.328337 3.533693 18 1 0 -0.365148 2.148095 1.967461 19 8 0 1.920686 -1.148089 1.314149 20 1 0 2.700938 -1.074739 0.738061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.971824 0.000000 3 C 1.748270 1.416700 0.000000 4 C 2.663101 2.595574 1.514804 0.000000 5 H 3.624975 3.081718 2.127821 1.094075 0.000000 6 H 2.904546 3.429974 2.145897 1.094185 1.777737 7 H 2.858005 2.812543 2.185714 1.089215 1.776247 8 H 1.095414 2.074050 2.520626 3.573275 4.472041 9 H 1.086735 2.672667 2.293521 2.571419 3.649267 10 H 1.090774 2.683816 2.176386 3.175637 4.071845 11 C 2.844544 1.497350 2.513058 3.918523 4.258804 12 H 3.334883 2.154932 3.402437 4.740199 5.148709 13 H 2.827465 2.166963 2.687991 4.198052 4.601496 14 H 3.741047 2.082906 2.932492 4.187913 4.245379 15 C 2.811779 1.493589 2.556025 3.097113 3.533154 16 H 3.128597 2.147284 3.372618 4.059150 4.595091 17 H 3.774006 2.076282 3.111080 3.550142 3.661644 18 H 2.930107 2.181667 2.732322 2.736345 3.252429 19 O 2.580248 2.341850 1.372916 2.426618 2.679987 20 H 3.004457 3.172302 1.929338 2.443744 2.659863 6 7 8 9 10 6 H 0.000000 7 H 1.769086 0.000000 8 H 3.956173 3.605142 0.000000 9 H 2.647887 2.454222 1.778749 0.000000 10 H 3.140864 3.629917 1.748621 1.838669 0.000000 11 C 4.657895 4.287628 2.587047 3.801918 3.169052 12 H 5.507324 4.921164 2.717357 4.220296 3.754666 13 H 4.724405 4.741032 2.665640 3.899210 2.755134 14 H 5.009558 4.636838 3.633040 4.647467 4.039783 15 C 4.056310 2.773192 2.669738 3.071567 3.793630 16 H 4.930457 3.673231 2.595057 3.400387 4.097540 17 H 4.611731 3.294634 3.671747 4.091071 4.675975 18 H 3.635193 2.067410 3.016982 2.795941 3.987297 19 O 2.698715 3.370668 3.311795 3.315384 2.406352 20 H 2.331955 3.490445 3.907303 3.531563 2.664334 11 12 13 14 15 11 C 0.000000 12 H 1.090744 0.000000 13 H 1.090338 1.793314 0.000000 14 H 1.099121 1.780888 1.758407 0.000000 15 C 2.556491 2.684666 3.467410 2.979438 0.000000 16 H 2.771344 2.462653 3.666482 3.363036 1.092161 17 H 2.816289 2.946843 3.850078 2.831041 1.099731 18 H 3.508218 3.720939 4.304130 3.938669 1.089153 19 O 2.718877 3.770681 2.447769 2.918618 3.726678 20 H 3.681797 4.718350 3.335924 3.873435 4.460829 16 17 18 19 20 16 H 0.000000 17 H 1.765372 0.000000 18 H 1.786573 1.771924 0.000000 19 O 4.476748 4.105089 4.064072 0.000000 20 H 5.256921 4.873155 4.615080 0.972652 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218303 0.040720 1.564533 2 6 0 0.735079 0.067658 -0.161279 3 6 0 -0.672137 -0.090357 -0.118708 4 6 0 -1.669914 0.999672 -0.451737 5 1 0 -1.884152 0.951318 -1.523541 6 1 0 -2.599479 0.827649 0.099224 7 1 0 -1.309498 1.998420 -0.208853 8 1 0 0.820598 0.005979 1.910089 9 1 0 -0.683679 0.955157 1.922616 10 1 0 -0.684920 -0.883453 1.907987 11 6 0 1.602524 -1.148044 -0.269277 12 1 0 2.609009 -0.961821 0.107596 13 1 0 1.166802 -2.022203 0.215314 14 1 0 1.662237 -1.375429 -1.342961 15 6 0 1.397080 1.400072 -0.292562 16 1 0 2.283188 1.467875 0.342284 17 1 0 1.737925 1.454593 -1.336718 18 1 0 0.740156 2.248629 -0.106401 19 8 0 -1.104273 -1.359785 -0.413173 20 1 0 -2.069978 -1.406758 -0.307063 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1444164 2.3837670 1.9122295 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.7661858685 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.218303 0.040720 1.564533 2 C 2 1.9255 1.100 0.735079 0.067658 -0.161279 3 C 3 1.9255 1.100 -0.672137 -0.090357 -0.118708 4 C 4 1.9255 1.100 -1.669914 0.999672 -0.451737 5 H 5 1.4430 1.100 -1.884152 0.951318 -1.523541 6 H 6 1.4430 1.100 -2.599479 0.827649 0.099224 7 H 7 1.4430 1.100 -1.309498 1.998420 -0.208853 8 H 8 1.4430 1.100 0.820598 0.005979 1.910089 9 H 9 1.4430 1.100 -0.683679 0.955157 1.922616 10 H 10 1.4430 1.100 -0.684920 -0.883453 1.907987 11 C 11 1.9255 1.100 1.602524 -1.148044 -0.269277 12 H 12 1.4430 1.100 2.609009 -0.961821 0.107596 13 H 13 1.4430 1.100 1.166802 -2.022203 0.215314 14 H 14 1.4430 1.100 1.662237 -1.375429 -1.342961 15 C 15 1.9255 1.100 1.397080 1.400072 -0.292562 16 H 16 1.4430 1.100 2.283188 1.467875 0.342284 17 H 17 1.4430 1.100 1.737925 1.454593 -1.336718 18 H 18 1.4430 1.100 0.740156 2.248629 -0.106401 19 O 19 1.7500 1.100 -1.104273 -1.359785 -0.413173 20 H 20 1.4430 1.100 -2.069978 -1.406758 -0.307063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.08D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999234 -0.019558 -0.033261 -0.006540 Ang= -4.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1288 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-12 for 1038 1006. Error on total polarization charges = 0.00573 SCF Done: E(RB3LYP) = -311.472952373 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0098 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 -0.005400761 -0.005834937 -0.002666715 2 6 -0.002593525 -0.000475413 -0.002152512 3 6 0.006723749 -0.000058997 0.003158818 4 6 0.000399212 0.000428106 0.000281373 5 1 -0.000042645 -0.000007951 0.000072203 6 1 0.000363721 -0.000037772 0.000089253 7 1 0.000386724 0.000029613 -0.000314895 8 1 0.000154092 0.001430167 -0.001755561 9 1 0.000321232 0.000959930 0.001137256 10 1 0.000404602 0.001922244 -0.000600009 11 6 0.002094798 -0.000251788 0.001200629 12 1 -0.000239739 0.000257130 0.000406413 13 1 0.000225436 0.000245178 -0.000035799 14 1 -0.001040985 -0.000535862 0.000685706 15 6 0.000973297 0.000747318 0.001430446 16 1 -0.000341525 -0.000218648 0.000119497 17 1 -0.000483028 0.000663832 -0.000235235 18 1 -0.000444392 -0.000261776 0.000098898 19 8 -0.001197161 0.001182082 -0.000646817 20 1 -0.000263102 -0.000182454 -0.000272951 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723749 RMS 0.001662864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005968834 RMS 0.000997390 Search for a saddle point. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00330 0.00277 0.00508 0.00921 0.00950 Eigenvalues --- 0.01706 0.01901 0.02571 0.04265 0.05473 Eigenvalues --- 0.05740 0.05960 0.06637 0.06832 0.06947 Eigenvalues --- 0.07941 0.08008 0.10882 0.12786 0.15893 Eigenvalues --- 0.15988 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16065 0.16258 0.17689 0.20979 0.24866 Eigenvalues --- 0.25115 0.30316 0.33511 0.33630 0.33657 Eigenvalues --- 0.34039 0.34351 0.34357 0.34391 0.34477 Eigenvalues --- 0.34497 0.34645 0.34866 0.34896 0.35024 Eigenvalues --- 0.35135 0.40912 0.48509 0.52941 Eigenvectors required to have negative eigenvalues: D14 A10 D33 D31 R1 1 0.35089 0.24933 -0.23121 -0.21679 -0.21393 D32 D4 D5 D39 D37 1 -0.21098 -0.20267 -0.19868 -0.19519 -0.19394 RFO step: Lambda0=1.047785095D-04 Lambda=-8.35548663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364715 RMS(Int)= 0.00129914 Iteration 2 RMS(Cart)= 0.00140303 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30375 0.00597 0.00000 0.00522 0.00522 3.30897 R2 2.07003 -0.00077 0.00000 -0.00264 -0.00264 2.06740 R3 2.05363 0.00027 0.00000 0.00078 0.00078 2.05441 R4 2.06126 -0.00110 0.00000 -0.00170 -0.00170 2.05957 R5 2.67717 0.00239 0.00000 0.00869 0.00869 2.68586 R6 2.82958 0.00069 0.00000 -0.00292 -0.00292 2.82666 R7 2.82247 0.00135 0.00000 -0.00052 -0.00052 2.82195 R8 2.86256 0.00095 0.00000 0.00478 0.00478 2.86734 R9 2.59444 -0.00164 0.00000 0.00122 0.00122 2.59565 R10 2.06750 0.00002 0.00000 -0.00002 -0.00002 2.06748 R11 2.06771 0.00011 0.00000 0.00021 0.00021 2.06792 R12 2.05832 -0.00017 0.00000 -0.00011 -0.00011 2.05821 R13 2.06121 0.00031 0.00000 0.00087 0.00087 2.06208 R14 2.06044 -0.00012 0.00000 -0.00046 -0.00046 2.05998 R15 2.07704 0.00019 0.00000 0.00146 0.00146 2.07849 R16 2.06389 0.00036 0.00000 0.00140 0.00140 2.06528 R17 2.07819 -0.00029 0.00000 -0.00017 -0.00017 2.07802 R18 2.05820 -0.00040 0.00000 -0.00094 -0.00094 2.05726 R19 1.83805 -0.00007 0.00000 -0.00040 -0.00040 1.83765 A1 2.15022 0.00334 0.00000 -0.00617 -0.00621 2.14401 A2 1.84333 -0.00283 0.00000 -0.00682 -0.00686 1.83646 A3 1.69974 0.00036 0.00000 0.00829 0.00830 1.70804 A4 1.90592 -0.00060 0.00000 -0.00139 -0.00147 1.90445 A5 1.85409 -0.00005 0.00000 0.01499 0.01500 1.86908 A6 2.01085 -0.00000 0.00000 -0.00922 -0.00921 2.00164 A7 2.07951 -0.00013 0.00000 0.00015 0.00014 2.07965 A8 2.14409 0.00075 0.00000 -0.00004 -0.00005 2.14404 A9 2.05012 -0.00068 0.00000 -0.00124 -0.00125 2.04887 A10 1.33123 0.00082 0.00000 0.02245 0.02248 1.35371 A11 1.90573 -0.00030 0.00000 -0.00360 -0.00358 1.90215 A12 1.93642 -0.00040 0.00000 -0.00629 -0.00631 1.93012 A13 2.17415 -0.00012 0.00000 -0.00475 -0.00480 2.16935 A14 1.99252 -0.00013 0.00000 -0.00271 -0.00270 1.98982 A15 1.99420 0.00019 0.00000 0.00100 0.00095 1.99515 A16 1.88868 -0.00020 0.00000 -0.00052 -0.00052 1.88816 A17 1.91320 0.00008 0.00000 -0.00033 -0.00033 1.91287 A18 1.97451 0.00059 0.00000 0.00332 0.00331 1.97783 A19 1.89650 -0.00011 0.00000 -0.00144 -0.00144 1.89506 A20 1.90051 -0.00012 0.00000 0.00001 0.00001 1.90052 A21 1.88913 -0.00026 0.00000 -0.00120 -0.00120 1.88793 A22 1.95091 -0.00045 0.00000 -0.00158 -0.00158 1.94934 A23 1.96857 -0.00041 0.00000 -0.00125 -0.00125 1.96731 A24 1.84408 0.00160 0.00000 0.00484 0.00484 1.84892 A25 1.93058 0.00038 0.00000 0.00404 0.00404 1.93462 A26 1.89939 -0.00094 0.00000 -0.00763 -0.00762 1.89177 A27 1.86503 -0.00015 0.00000 0.00134 0.00134 1.86637 A28 1.94324 -0.00050 0.00000 -0.00415 -0.00415 1.93910 A29 1.83906 0.00129 0.00000 0.00701 0.00700 1.84606 A30 1.99618 0.00017 0.00000 0.00133 0.00132 1.99749 A31 1.87272 -0.00043 0.00000 -0.00394 -0.00393 1.86879 A32 1.91945 -0.00008 0.00000 -0.00047 -0.00047 1.91898 A33 1.88662 -0.00044 0.00000 0.00030 0.00028 1.88690 A34 1.91109 0.00007 0.00000 -0.00024 -0.00024 1.91085 D1 -0.18425 0.00052 0.00000 -0.06867 -0.06867 -0.25291 D2 -2.31771 0.00042 0.00000 -0.06966 -0.06968 -2.38739 D3 1.75233 0.00069 0.00000 -0.06376 -0.06379 1.68854 D4 2.01882 -0.00048 0.00000 -0.08272 -0.08267 1.93615 D5 -0.11464 -0.00058 0.00000 -0.08371 -0.08369 -0.19833 D6 -2.32778 -0.00031 0.00000 -0.07780 -0.07780 -2.40558 D7 -2.19034 -0.00120 0.00000 -0.09151 -0.09149 -2.28183 D8 1.95939 -0.00129 0.00000 -0.09250 -0.09251 1.86688 D9 -0.25376 -0.00103 0.00000 -0.08660 -0.08662 -0.34038 D10 1.68360 0.00098 0.00000 0.03867 0.03869 1.72228 D11 -2.78373 0.00116 0.00000 0.04924 0.04922 -2.73451 D12 -0.18541 0.00109 0.00000 0.03644 0.03644 -0.14896 D13 -1.60927 0.00039 0.00000 0.02962 0.02963 -1.57964 D14 0.20659 0.00057 0.00000 0.04019 0.04017 0.24676 D15 2.80492 0.00050 0.00000 0.02738 0.02738 2.83230 D16 -2.73379 -0.00009 0.00000 0.01111 0.01111 -2.72268 D17 -0.54535 -0.00026 0.00000 0.01428 0.01428 -0.53107 D18 1.48602 0.00031 0.00000 0.01819 0.01819 1.50421 D19 0.55097 0.00034 0.00000 0.01958 0.01958 0.57055 D20 2.73941 0.00017 0.00000 0.02275 0.02275 2.76216 D21 -1.51241 0.00075 0.00000 0.02666 0.02666 -1.48575 D22 2.44056 0.00030 0.00000 0.00403 0.00403 2.44459 D23 -1.81792 0.00028 0.00000 0.00130 0.00129 -1.81663 D24 0.25145 0.00069 0.00000 0.00707 0.00707 0.25852 D25 -0.84991 -0.00024 0.00000 -0.00477 -0.00476 -0.85467 D26 1.17480 -0.00026 0.00000 -0.00750 -0.00751 1.16729 D27 -3.03902 0.00016 0.00000 -0.00173 -0.00172 -3.04074 D28 3.06687 0.00042 0.00000 -0.00468 -0.00468 3.06219 D29 -1.15067 0.00022 0.00000 -0.00690 -0.00690 -1.15757 D30 0.95949 0.00033 0.00000 -0.00645 -0.00645 0.95304 D31 1.56140 -0.00037 0.00000 -0.02894 -0.02893 1.53247 D32 -2.65613 -0.00057 0.00000 -0.03116 -0.03115 -2.68729 D33 -0.54598 -0.00046 0.00000 -0.03071 -0.03070 -0.57668 D34 -1.03647 -0.00021 0.00000 -0.01511 -0.01512 -1.05158 D35 1.02918 -0.00042 0.00000 -0.01733 -0.01734 1.01184 D36 3.13934 -0.00030 0.00000 -0.01688 -0.01689 3.12245 D37 1.61283 -0.00066 0.00000 -0.02523 -0.02522 1.58761 D38 3.07670 0.00007 0.00000 -0.00297 -0.00296 3.07374 D39 -0.55066 -0.00008 0.00000 -0.01613 -0.01615 -0.56682 Item Value Threshold Converged? Maximum Force 0.005969 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.175885 0.001800 NO RMS Displacement 0.043544 0.001200 NO Predicted change in Energy=-3.821854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028711 -0.023709 0.016891 2 6 0 -0.004022 -0.007834 2.020202 3 6 0 1.199442 0.014885 1.264397 4 6 0 2.063091 1.247032 1.068897 5 1 0 2.772382 1.302187 1.900068 6 1 0 2.626499 1.156009 0.135212 7 1 0 1.490987 2.173078 1.031470 8 1 0 -1.073382 -0.276950 0.220380 9 1 0 0.014897 0.953779 -0.456926 10 1 0 0.388003 -0.836657 -0.577496 11 6 0 -0.485721 -1.306662 2.584507 12 1 0 -1.562507 -1.295089 2.760929 13 1 0 -0.202150 -2.162746 1.972125 14 1 0 0.023295 -1.422603 3.552609 15 6 0 -0.713603 1.233590 2.450713 16 1 0 -1.796678 1.119569 2.359197 17 1 0 -0.490459 1.349420 3.521229 18 1 0 -0.390676 2.137982 1.937912 19 8 0 1.898376 -1.167257 1.290824 20 1 0 2.672810 -1.099300 0.706635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.003526 0.000000 3 C 1.751034 1.421296 0.000000 4 C 2.664045 2.598582 1.517332 0.000000 5 H 3.626359 3.072296 2.129639 1.094066 0.000000 6 H 2.907899 3.439094 2.147957 1.094296 1.776899 7 H 2.857399 2.822946 2.190217 1.089158 1.776200 8 H 1.094018 2.110762 2.518108 3.588867 4.483852 9 H 1.087146 2.657296 2.290769 2.570843 3.644246 10 H 1.089876 2.754754 2.185435 3.139792 4.049474 11 C 2.906454 1.495803 2.515741 3.913422 4.229631 12 H 3.390970 2.152807 3.403528 4.740286 5.126225 13 H 2.903187 2.164534 2.684663 4.192102 4.567142 14 H 3.802750 2.085806 2.947135 4.178103 4.208663 15 C 2.823715 1.493311 2.559751 3.101552 3.529873 16 H 3.149475 2.144661 3.375744 4.071724 4.595700 17 H 3.791976 2.081308 3.119301 3.541897 3.643696 18 H 2.914489 2.181926 2.736720 2.751354 3.271837 19 O 2.577648 2.344221 1.373560 2.430057 2.689464 20 H 2.988454 3.175246 1.929591 2.451176 2.683530 6 7 8 9 10 6 H 0.000000 7 H 1.768360 0.000000 8 H 3.968595 3.638200 0.000000 9 H 2.685515 2.425047 1.777017 0.000000 10 H 3.080509 3.586621 1.756566 1.832868 0.000000 11 C 4.663659 4.292772 2.644759 3.822372 3.313995 12 H 5.518156 4.933867 2.780331 4.230863 3.893550 13 H 4.731769 4.748780 2.717330 3.957287 2.933830 14 H 5.010441 4.630247 3.690389 4.660861 4.187375 15 C 4.064953 2.785157 2.717639 3.010543 3.830079 16 H 4.950953 3.698849 2.654800 3.352587 4.150159 17 H 4.606295 3.286859 3.725653 4.029595 4.727597 18 H 3.649293 2.088905 3.041036 2.702235 3.972668 19 O 2.695027 3.375066 3.281744 3.331804 2.425107 20 H 2.327035 3.494379 3.866091 3.554365 2.634069 11 12 13 14 15 11 C 0.000000 12 H 1.091204 0.000000 13 H 1.090094 1.795998 0.000000 14 H 1.099891 1.777016 1.759706 0.000000 15 C 2.553960 2.685348 3.467813 2.968595 0.000000 16 H 2.766942 2.459024 3.669596 3.346517 1.092899 17 H 2.816424 2.953096 3.849436 2.819405 1.099643 18 H 3.506093 3.719748 4.304994 3.931461 1.088655 19 O 2.716058 3.762348 2.422267 2.949033 3.732538 20 H 3.680451 4.711302 3.316290 3.901797 4.466763 16 17 18 19 20 16 H 0.000000 17 H 1.763337 0.000000 18 H 1.786474 1.771632 0.000000 19 O 4.474865 4.124913 4.072233 0.000000 20 H 5.256488 4.891262 4.623957 0.972442 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269656 0.085808 1.575657 2 6 0 0.745329 0.057186 -0.151509 3 6 0 -0.667737 -0.092305 -0.120199 4 6 0 -1.651307 0.994203 -0.513121 5 1 0 -1.827892 0.921561 -1.590396 6 1 0 -2.600762 0.835528 0.007302 7 1 0 -1.300062 1.998531 -0.280274 8 1 0 0.751151 -0.005914 1.958301 9 1 0 -0.671997 1.053983 1.863139 10 1 0 -0.830561 -0.769890 1.951152 11 6 0 1.604826 -1.162035 -0.261918 12 1 0 2.606297 -0.986680 0.134357 13 1 0 1.152598 -2.039263 0.200970 14 1 0 1.689708 -1.375269 -1.337597 15 6 0 1.416662 1.384922 -0.279606 16 1 0 2.300063 1.442628 0.361254 17 1 0 1.768146 1.442989 -1.319943 18 1 0 0.766654 2.238246 -0.093870 19 8 0 -1.100612 -1.369064 -0.383202 20 1 0 -2.067151 -1.410610 -0.284612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1241756 2.3691822 1.9081569 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.0699878559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.269656 0.085808 1.575657 2 C 2 1.9255 1.100 0.745329 0.057186 -0.151509 3 C 3 1.9255 1.100 -0.667737 -0.092305 -0.120199 4 C 4 1.9255 1.100 -1.651307 0.994203 -0.513121 5 H 5 1.4430 1.100 -1.827892 0.921561 -1.590396 6 H 6 1.4430 1.100 -2.600762 0.835528 0.007302 7 H 7 1.4430 1.100 -1.300062 1.998531 -0.280274 8 H 8 1.4430 1.100 0.751151 -0.005914 1.958301 9 H 9 1.4430 1.100 -0.671997 1.053983 1.863139 10 H 10 1.4430 1.100 -0.830561 -0.769890 1.951152 11 C 11 1.9255 1.100 1.604826 -1.162035 -0.261918 12 H 12 1.4430 1.100 2.606297 -0.986680 0.134357 13 H 13 1.4430 1.100 1.152598 -2.039263 0.200970 14 H 14 1.4430 1.100 1.689708 -1.375269 -1.337597 15 C 15 1.9255 1.100 1.416662 1.384922 -0.279606 16 H 16 1.4430 1.100 2.300063 1.442628 0.361254 17 H 17 1.4430 1.100 1.768146 1.442989 -1.319943 18 H 18 1.4430 1.100 0.766654 2.238246 -0.093870 19 O 19 1.7500 1.100 -1.100612 -1.369064 -0.383202 20 H 20 1.4430 1.100 -2.067151 -1.410610 -0.284612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.12D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999913 0.009426 0.008688 0.003184 Ang= 1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1356 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1366 461. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -311.473369570 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0099 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 -0.003394795 -0.001099975 -0.001215023 2 6 0.001902780 -0.000392321 0.000147134 3 6 0.002228534 0.000218031 0.001322227 4 6 0.000409921 -0.000438149 0.000108254 5 1 -0.000081304 -0.000073532 0.000120663 6 1 0.000105909 -0.000062590 0.000036341 7 1 -0.000020556 -0.000064363 -0.000054338 8 1 -0.000115722 -0.000048411 -0.000501000 9 1 -0.000125253 0.000180121 0.000404501 10 1 0.000558346 0.000603963 0.000374620 11 6 -0.000072474 -0.000348125 -0.000868011 12 1 -0.000146567 -0.000088743 0.000098647 13 1 0.000021095 0.000038171 -0.000024720 14 1 -0.000297960 0.000267340 0.000010301 15 6 -0.000063026 0.000169337 -0.000085251 16 1 -0.000040882 -0.000053885 0.000074219 17 1 0.000010325 0.000115859 -0.000202016 18 1 -0.000125494 0.000129484 -0.000055229 19 8 -0.000702211 0.001025135 0.000363571 20 1 -0.000050667 -0.000077346 -0.000054889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394795 RMS 0.000699956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837156 RMS 0.000469533 Search for a saddle point. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00410 -0.00080 0.00496 0.00888 0.00956 Eigenvalues --- 0.01896 0.01982 0.02571 0.04382 0.05468 Eigenvalues --- 0.05648 0.05960 0.06605 0.06833 0.06952 Eigenvalues --- 0.07939 0.08004 0.10894 0.12791 0.15859 Eigenvalues --- 0.15988 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16049 0.16248 0.17677 0.20718 0.24848 Eigenvalues --- 0.25099 0.30318 0.33511 0.33630 0.33657 Eigenvalues --- 0.34031 0.34351 0.34357 0.34391 0.34470 Eigenvalues --- 0.34498 0.34644 0.34866 0.34896 0.35024 Eigenvalues --- 0.35136 0.40922 0.48482 0.52941 Eigenvectors required to have negative eigenvalues: D3 D2 D1 D14 D9 1 0.29337 0.27022 0.26033 0.26029 0.23901 A10 D8 D7 D6 R1 1 0.21918 0.21587 0.20597 0.19739 -0.19462 RFO step: Lambda0=6.826079465D-04 Lambda=-9.83356525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07373934 RMS(Int)= 0.01885961 Iteration 2 RMS(Cart)= 0.02005766 RMS(Int)= 0.00073264 Iteration 3 RMS(Cart)= 0.00058409 RMS(Int)= 0.00047316 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00047316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30897 0.00284 0.00000 0.05909 0.05909 3.36807 R2 2.06740 0.00003 0.00000 0.00068 0.00068 2.06808 R3 2.05441 -0.00003 0.00000 0.00045 0.00045 2.05486 R4 2.05957 -0.00044 0.00000 -0.00337 -0.00337 2.05620 R5 2.68586 -0.00149 0.00000 -0.00768 -0.00768 2.67818 R6 2.82666 -0.00003 0.00000 0.01174 0.01174 2.83840 R7 2.82195 0.00033 0.00000 0.00983 0.00983 2.83178 R8 2.86734 -0.00031 0.00000 -0.00257 -0.00257 2.86478 R9 2.59565 -0.00119 0.00000 -0.01166 -0.01166 2.58399 R10 2.06748 0.00003 0.00000 0.00040 0.00040 2.06788 R11 2.06792 0.00004 0.00000 0.00047 0.00047 2.06839 R12 2.05821 -0.00004 0.00000 -0.00083 -0.00083 2.05738 R13 2.06208 0.00016 0.00000 -0.00044 -0.00044 2.06164 R14 2.05998 -0.00002 0.00000 0.00083 0.00083 2.06080 R15 2.07849 -0.00015 0.00000 -0.00186 -0.00186 2.07664 R16 2.06528 0.00004 0.00000 -0.00077 -0.00077 2.06451 R17 2.07802 -0.00019 0.00000 -0.00119 -0.00119 2.07683 R18 2.05726 0.00010 0.00000 -0.00056 -0.00056 2.05670 R19 1.83765 -0.00001 0.00000 0.00046 0.00046 1.83811 A1 2.14401 0.00104 0.00000 0.06026 0.06030 2.20432 A2 1.83646 -0.00047 0.00000 -0.05780 -0.05717 1.77930 A3 1.70804 -0.00097 0.00000 0.00590 0.00516 1.71319 A4 1.90445 -0.00021 0.00000 -0.02277 -0.02184 1.88261 A5 1.86908 0.00032 0.00000 -0.00128 -0.00233 1.86675 A6 2.00164 0.00029 0.00000 0.02368 0.02356 2.02520 A7 2.07965 0.00004 0.00000 -0.00920 -0.01080 2.06884 A8 2.14404 -0.00019 0.00000 0.00243 0.00066 2.14470 A9 2.04887 0.00020 0.00000 -0.00772 -0.00935 2.03952 A10 1.35371 -0.00103 0.00000 -0.07352 -0.07326 1.28045 A11 1.90215 0.00095 0.00000 -0.01102 -0.01055 1.89161 A12 1.93012 0.00005 0.00000 0.00237 0.00268 1.93279 A13 2.16935 0.00054 0.00000 0.01464 0.01261 2.18196 A14 1.98982 0.00003 0.00000 0.01918 0.01806 2.00789 A15 1.99515 -0.00054 0.00000 0.01012 0.00928 2.00443 A16 1.88816 -0.00019 0.00000 -0.00189 -0.00189 1.88627 A17 1.91287 0.00003 0.00000 0.00292 0.00292 1.91579 A18 1.97783 -0.00003 0.00000 0.00292 0.00292 1.98074 A19 1.89506 0.00006 0.00000 -0.00269 -0.00268 1.89238 A20 1.90052 0.00010 0.00000 -0.00169 -0.00169 1.89883 A21 1.88793 0.00004 0.00000 0.00016 0.00015 1.88808 A22 1.94934 0.00015 0.00000 -0.00841 -0.00846 1.94087 A23 1.96731 -0.00001 0.00000 -0.00327 -0.00333 1.96398 A24 1.84892 -0.00019 0.00000 0.01737 0.01737 1.86629 A25 1.93462 -0.00002 0.00000 -0.00837 -0.00846 1.92616 A26 1.89177 -0.00015 0.00000 0.00428 0.00429 1.89605 A27 1.86637 0.00020 0.00000 0.00045 0.00043 1.86680 A28 1.93910 -0.00009 0.00000 0.00057 0.00056 1.93966 A29 1.84606 0.00012 0.00000 0.00409 0.00409 1.85015 A30 1.99749 0.00016 0.00000 -0.00286 -0.00286 1.99463 A31 1.86879 -0.00003 0.00000 0.00514 0.00513 1.87393 A32 1.91898 -0.00006 0.00000 -0.00489 -0.00490 1.91408 A33 1.88690 -0.00011 0.00000 -0.00113 -0.00113 1.88577 A34 1.91085 0.00009 0.00000 0.00259 0.00259 1.91344 D1 -0.25291 -0.00001 0.00000 0.27821 0.27900 0.02609 D2 -2.38739 -0.00027 0.00000 0.28191 0.28196 -2.10543 D3 1.68854 -0.00031 0.00000 0.27523 0.27582 1.96436 D4 1.93615 0.00005 0.00000 0.23646 0.23652 2.17266 D5 -0.19833 -0.00021 0.00000 0.24016 0.23947 0.04114 D6 -2.40558 -0.00024 0.00000 0.23347 0.23334 -2.17224 D7 -2.28183 -0.00015 0.00000 0.24674 0.24683 -2.03500 D8 1.86688 -0.00041 0.00000 0.25044 0.24979 2.11667 D9 -0.34038 -0.00044 0.00000 0.24376 0.24366 -0.09672 D10 1.72228 -0.00049 0.00000 0.05038 0.05039 1.77267 D11 -2.73451 -0.00003 0.00000 -0.01128 -0.01149 -2.74600 D12 -0.14896 -0.00014 0.00000 0.07882 0.07915 -0.06981 D13 -1.57964 -0.00014 0.00000 -0.05887 -0.05895 -1.63859 D14 0.24676 0.00032 0.00000 -0.12053 -0.12083 0.12593 D15 2.83230 0.00021 0.00000 -0.03043 -0.03019 2.80211 D16 -2.72268 0.00016 0.00000 -0.07191 -0.07167 -2.79435 D17 -0.53107 0.00025 0.00000 -0.09243 -0.09213 -0.62319 D18 1.50421 0.00037 0.00000 -0.08299 -0.08270 1.42151 D19 0.57055 -0.00014 0.00000 0.03048 0.03017 0.60072 D20 2.76216 -0.00005 0.00000 0.00996 0.00971 2.77188 D21 -1.48575 0.00007 0.00000 0.01940 0.01914 -1.46661 D22 2.44459 -0.00007 0.00000 0.08847 0.08855 2.53314 D23 -1.81663 -0.00007 0.00000 0.09715 0.09725 -1.71938 D24 0.25852 -0.00004 0.00000 0.09688 0.09697 0.35549 D25 -0.85467 0.00026 0.00000 -0.01913 -0.01922 -0.87390 D26 1.16729 0.00026 0.00000 -0.01044 -0.01052 1.15676 D27 -3.04074 0.00029 0.00000 -0.01071 -0.01081 -3.05155 D28 3.06219 -0.00036 0.00000 -0.01515 -0.01524 3.04695 D29 -1.15757 -0.00038 0.00000 -0.01783 -0.01792 -1.17549 D30 0.95304 -0.00033 0.00000 -0.01356 -0.01365 0.93939 D31 1.53247 0.00012 0.00000 0.07956 0.07964 1.61211 D32 -2.68729 0.00009 0.00000 0.07689 0.07696 -2.61033 D33 -0.57668 0.00015 0.00000 0.08115 0.08123 -0.49545 D34 -1.05158 0.00007 0.00000 -0.01331 -0.01330 -1.06488 D35 1.01184 0.00004 0.00000 -0.01598 -0.01598 0.99586 D36 3.12245 0.00009 0.00000 -0.01172 -0.01170 3.11075 D37 1.58761 0.00063 0.00000 0.06153 0.06169 1.64930 D38 3.07374 -0.00052 0.00000 -0.01524 -0.01531 3.05843 D39 -0.56682 -0.00028 0.00000 0.06672 0.06664 -0.50018 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.466778 0.001800 NO RMS Displacement 0.090720 0.001200 NO Predicted change in Energy=-2.022629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052001 -0.020414 0.042642 2 6 0 -0.014638 -0.017172 1.975894 3 6 0 1.223359 0.019620 1.287015 4 6 0 2.062426 1.263723 1.071725 5 1 0 2.781090 1.335014 1.893845 6 1 0 2.618310 1.177389 0.132807 7 1 0 1.477214 2.181119 1.036859 8 1 0 -1.131618 -0.029942 0.221530 9 1 0 0.180711 0.863299 -0.546680 10 1 0 0.203228 -0.976713 -0.409350 11 6 0 -0.473696 -1.323804 2.557298 12 1 0 -1.548966 -1.317601 2.741632 13 1 0 -0.200257 -2.176885 1.935414 14 1 0 0.046469 -1.447206 3.517402 15 6 0 -0.721960 1.218008 2.444474 16 1 0 -1.805989 1.101597 2.374679 17 1 0 -0.471396 1.325229 3.509158 18 1 0 -0.417706 2.129276 1.933059 19 8 0 1.926667 -1.152986 1.297505 20 1 0 2.720626 -1.062828 0.742870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.933616 0.000000 3 C 1.782305 1.417231 0.000000 4 C 2.679332 2.602385 1.515974 0.000000 5 H 3.645620 3.106643 2.127212 1.094277 0.000000 6 H 2.928041 3.428755 2.149073 1.094545 1.775556 7 H 2.858971 2.817781 2.190685 1.088717 1.774940 8 H 1.094378 2.079808 2.585271 3.549410 4.468671 9 H 1.087384 2.678949 2.271860 2.514045 3.597311 10 H 1.088092 2.580227 2.216078 3.266458 4.158625 11 C 2.863590 1.502016 2.509661 3.915883 4.254775 12 H 3.347857 2.152123 3.404387 4.742781 5.148251 13 H 2.873140 2.168053 2.696616 4.207550 4.606907 14 H 3.757578 2.103564 2.917409 4.170678 4.225499 15 C 2.784122 1.498513 2.561272 3.104728 3.547991 16 H 3.126304 2.149328 3.395678 4.085169 4.618114 17 H 3.742109 2.088436 3.084595 3.516407 3.631528 18 H 2.885930 2.184385 2.749749 2.764441 3.296163 19 O 2.602408 2.349245 1.367390 2.431026 2.697369 20 H 3.043749 3.177328 1.926032 2.440125 2.660460 6 7 8 9 10 6 H 0.000000 7 H 1.768300 0.000000 8 H 3.940492 3.515616 0.000000 9 H 2.549950 2.434166 1.763585 0.000000 10 H 3.281267 3.699522 1.753909 1.845267 0.000000 11 C 4.657749 4.289787 2.750046 3.853095 3.062629 12 H 5.513360 4.930017 2.860622 4.308260 3.621474 13 H 4.737601 4.755367 2.900723 3.943177 2.664795 14 H 4.995834 4.622215 3.776149 4.676881 3.957944 15 C 4.062371 2.783044 2.581991 3.144461 3.717134 16 H 4.960459 3.706015 2.524125 3.540917 4.013370 17 H 4.579071 3.262191 3.616749 4.133817 4.594426 18 H 3.655734 2.096804 2.846265 2.847790 3.939493 19 O 2.695466 3.374344 3.431043 3.242651 2.432009 20 H 2.324052 3.486502 4.022242 3.438615 2.769895 11 12 13 14 15 11 C 0.000000 12 H 1.090973 0.000000 13 H 1.090531 1.790914 0.000000 14 H 1.098908 1.778771 1.759543 0.000000 15 C 2.556398 2.683572 3.472264 2.974059 0.000000 16 H 2.773251 2.460332 3.676924 3.351688 1.092493 17 H 2.814856 2.955470 3.849024 2.820399 1.099013 18 H 3.509497 3.716787 4.311649 3.939141 1.088359 19 O 2.716248 3.767311 2.445221 2.923980 3.735288 20 H 3.682927 4.721163 3.345870 3.872583 4.466439 16 17 18 19 20 16 H 0.000000 17 H 1.765840 0.000000 18 H 1.782830 1.770159 0.000000 19 O 4.491789 4.096787 4.083291 0.000000 20 H 5.276152 4.852234 4.631977 0.972687 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188401 0.108860 1.570413 2 6 0 0.731674 0.056955 -0.129481 3 6 0 -0.676797 -0.100367 -0.130853 4 6 0 -1.673288 0.987611 -0.479399 5 1 0 -1.895546 0.914668 -1.548381 6 1 0 -2.601966 0.831524 0.078474 7 1 0 -1.312309 1.991885 -0.263916 8 1 0 0.828937 0.278910 1.936161 9 1 0 -0.799028 0.954573 1.877506 10 1 0 -0.500383 -0.865239 1.941549 11 6 0 1.590474 -1.166592 -0.275928 12 1 0 2.604619 -0.981925 0.081327 13 1 0 1.165082 -2.037837 0.223302 14 1 0 1.633300 -1.400978 -1.348695 15 6 0 1.402448 1.382378 -0.326608 16 1 0 2.315577 1.454162 0.268860 17 1 0 1.697143 1.418468 -1.384758 18 1 0 0.764972 2.241082 -0.124669 19 8 0 -1.116568 -1.375543 -0.355096 20 1 0 -2.084515 -1.408026 -0.264858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1312925 2.3783759 1.9081564 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.3748131448 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.188401 0.108860 1.570413 2 C 2 1.9255 1.100 0.731674 0.056955 -0.129481 3 C 3 1.9255 1.100 -0.676797 -0.100367 -0.130853 4 C 4 1.9255 1.100 -1.673288 0.987611 -0.479399 5 H 5 1.4430 1.100 -1.895546 0.914668 -1.548381 6 H 6 1.4430 1.100 -2.601966 0.831524 0.078474 7 H 7 1.4430 1.100 -1.312309 1.991885 -0.263916 8 H 8 1.4430 1.100 0.828937 0.278910 1.936161 9 H 9 1.4430 1.100 -0.799028 0.954573 1.877506 10 H 10 1.4430 1.100 -0.500383 -0.865239 1.941549 11 C 11 1.9255 1.100 1.590474 -1.166592 -0.275928 12 H 12 1.4430 1.100 2.604619 -0.981925 0.081327 13 H 13 1.4430 1.100 1.165082 -2.037837 0.223302 14 H 14 1.4430 1.100 1.633300 -1.400978 -1.348695 15 C 15 1.9255 1.100 1.402448 1.382378 -0.326608 16 H 16 1.4430 1.100 2.315577 1.454162 0.268860 17 H 17 1.4430 1.100 1.697143 1.418468 -1.384758 18 H 18 1.4430 1.100 0.764972 2.241082 -0.124669 19 O 19 1.7500 1.100 -1.116568 -1.375543 -0.355096 20 H 20 1.4430 1.100 -2.084515 -1.408026 -0.264858 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.07D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999893 0.005296 -0.013441 -0.002466 Ang= 1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5622483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 938 480. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1366 231. Error on total polarization charges = 0.00573 SCF Done: E(RB3LYP) = -311.472968032 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0099 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 -0.010283761 -0.009654270 -0.000964930 2 6 0.006678835 0.001293692 0.000859366 3 6 0.006873036 0.002070572 0.005978522 4 6 0.001092431 -0.001344025 0.000321229 5 1 -0.000180626 -0.000132236 0.000356724 6 1 0.000196525 -0.000211385 0.000199588 7 1 -0.000486270 -0.000201451 0.000183567 8 1 -0.000587193 0.000540896 -0.000772103 9 1 0.001003939 0.000296368 0.001124359 10 1 0.001664095 0.001581039 -0.002212186 11 6 -0.002198246 -0.000890475 -0.004472390 12 1 -0.000354129 -0.000452996 0.000160069 13 1 -0.000202781 -0.000197459 -0.000032855 14 1 -0.000088390 0.001385190 -0.000487638 15 6 0.001097605 0.000860696 0.002169219 16 1 -0.000067830 -0.000389174 -0.000348026 17 1 -0.000378560 0.000443648 -0.000479630 18 1 -0.000205176 0.000544765 -0.000484446 19 8 -0.003630933 0.004690201 -0.000544713 20 1 0.000057432 -0.000233598 -0.000553725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283761 RMS 0.002657674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007990363 RMS 0.001779993 Search for a saddle point. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00697 0.00163 0.00496 0.00887 0.00959 Eigenvalues --- 0.01896 0.02123 0.02565 0.04374 0.05469 Eigenvalues --- 0.05650 0.05960 0.06612 0.06834 0.06951 Eigenvalues --- 0.07939 0.08003 0.10826 0.12809 0.15764 Eigenvalues --- 0.15967 0.15988 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16029 0.16209 0.17665 0.20713 0.24477 Eigenvalues --- 0.24767 0.30319 0.33511 0.33630 0.33658 Eigenvalues --- 0.34030 0.34351 0.34357 0.34391 0.34470 Eigenvalues --- 0.34498 0.34644 0.34866 0.34896 0.35025 Eigenvalues --- 0.35136 0.40942 0.48504 0.52941 Eigenvectors required to have negative eigenvalues: D14 A10 R1 D33 D11 1 0.39336 0.27530 -0.24973 -0.22740 0.21341 D13 D31 D32 D37 D39 1 0.21028 -0.20911 -0.20327 -0.20281 -0.19324 RFO step: Lambda0=2.677364449D-03 Lambda=-3.29550318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07287991 RMS(Int)= 0.00762733 Iteration 2 RMS(Cart)= 0.00785137 RMS(Int)= 0.00063215 Iteration 3 RMS(Cart)= 0.00009449 RMS(Int)= 0.00062585 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00062585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36807 0.00799 0.00000 -0.05652 -0.05652 3.31154 R2 2.06808 0.00044 0.00000 0.00001 0.00001 2.06809 R3 2.05486 -0.00016 0.00000 -0.00008 -0.00008 2.05478 R4 2.05620 -0.00007 0.00000 0.00174 0.00174 2.05794 R5 2.67818 -0.00531 0.00000 0.00956 0.00956 2.68774 R6 2.83840 -0.00087 0.00000 -0.01411 -0.01411 2.82429 R7 2.83178 0.00127 0.00000 -0.00983 -0.00983 2.82195 R8 2.86478 -0.00135 0.00000 0.00363 0.00363 2.86841 R9 2.58399 -0.00567 0.00000 0.01212 0.01212 2.59612 R10 2.06788 0.00014 0.00000 -0.00043 -0.00043 2.06746 R11 2.06839 -0.00006 0.00000 -0.00037 -0.00037 2.06802 R12 2.05738 0.00009 0.00000 0.00085 0.00085 2.05822 R13 2.06164 0.00037 0.00000 0.00067 0.00067 2.06231 R14 2.06080 0.00012 0.00000 -0.00056 -0.00056 2.06025 R15 2.07664 -0.00062 0.00000 0.00218 0.00218 2.07881 R16 2.06451 0.00014 0.00000 0.00091 0.00091 2.06542 R17 2.07683 -0.00052 0.00000 0.00116 0.00116 2.07800 R18 2.05670 0.00063 0.00000 0.00082 0.00082 2.05752 R19 1.83811 0.00034 0.00000 -0.00045 -0.00045 1.83766 A1 2.20432 0.00211 0.00000 -0.05017 -0.04998 2.15434 A2 1.77930 -0.00297 0.00000 0.04531 0.04567 1.82497 A3 1.71319 0.00065 0.00000 0.00518 0.00484 1.71804 A4 1.88261 0.00046 0.00000 0.01374 0.01438 1.89699 A5 1.86675 0.00031 0.00000 0.00372 0.00334 1.87009 A6 2.02520 -0.00071 0.00000 -0.02398 -0.02427 2.00093 A7 2.06884 0.00104 0.00000 0.01339 0.01116 2.08000 A8 2.14470 -0.00140 0.00000 0.00022 -0.00213 2.14257 A9 2.03952 0.00064 0.00000 0.01489 0.01267 2.05219 A10 1.28045 -0.00339 0.00000 0.07934 0.07971 1.36016 A11 1.89161 0.00539 0.00000 0.02090 0.02165 1.91326 A12 1.93279 -0.00282 0.00000 -0.00229 -0.00186 1.93093 A13 2.18196 0.00021 0.00000 -0.01423 -0.01735 2.16461 A14 2.00789 0.00121 0.00000 -0.01989 -0.02148 1.98641 A15 2.00443 -0.00116 0.00000 -0.01057 -0.01190 1.99253 A16 1.88627 -0.00038 0.00000 0.00244 0.00245 1.88872 A17 1.91579 0.00016 0.00000 -0.00442 -0.00443 1.91136 A18 1.98074 -0.00070 0.00000 -0.00357 -0.00357 1.97717 A19 1.89238 0.00016 0.00000 0.00326 0.00326 1.89564 A20 1.89883 0.00036 0.00000 0.00269 0.00270 1.90153 A21 1.88808 0.00044 0.00000 -0.00003 -0.00006 1.88802 A22 1.94087 0.00083 0.00000 0.01077 0.01070 1.95158 A23 1.96398 0.00052 0.00000 0.00323 0.00313 1.96712 A24 1.86629 -0.00205 0.00000 -0.01916 -0.01916 1.84712 A25 1.92616 -0.00040 0.00000 0.01072 0.01058 1.93674 A26 1.89605 0.00026 0.00000 -0.00578 -0.00576 1.89029 A27 1.86680 0.00078 0.00000 -0.00174 -0.00178 1.86502 A28 1.93966 -0.00099 0.00000 -0.00152 -0.00153 1.93812 A29 1.85015 0.00106 0.00000 -0.00228 -0.00228 1.84786 A30 1.99463 0.00019 0.00000 0.00412 0.00411 1.99874 A31 1.87393 0.00002 0.00000 -0.00689 -0.00691 1.86702 A32 1.91408 -0.00000 0.00000 0.00545 0.00544 1.91952 A33 1.88577 -0.00024 0.00000 0.00008 0.00008 1.88585 A34 1.91344 0.00022 0.00000 -0.00369 -0.00369 1.90974 D1 0.02609 -0.00035 0.00000 -0.21874 -0.21795 -0.19186 D2 -2.10543 0.00090 0.00000 -0.21683 -0.21727 -2.32270 D3 1.96436 0.00046 0.00000 -0.21682 -0.21644 1.74792 D4 2.17266 -0.00116 0.00000 -0.18965 -0.18934 1.98333 D5 0.04114 0.00008 0.00000 -0.18774 -0.18866 -0.14751 D6 -2.17224 -0.00035 0.00000 -0.18773 -0.18784 -2.36008 D7 -2.03500 -0.00254 0.00000 -0.20069 -0.20015 -2.23515 D8 2.11667 -0.00129 0.00000 -0.19878 -0.19946 1.91720 D9 -0.09672 -0.00172 0.00000 -0.19877 -0.19864 -0.29537 D10 1.77267 -0.00549 0.00000 -0.06052 -0.06034 1.71234 D11 -2.74600 -0.00111 0.00000 0.01961 0.01933 -2.72667 D12 -0.06981 -0.00076 0.00000 -0.09342 -0.09285 -0.16267 D13 -1.63859 -0.00414 0.00000 0.06687 0.06674 -1.57184 D14 0.12593 0.00025 0.00000 0.14700 0.14640 0.27233 D15 2.80211 0.00060 0.00000 0.03397 0.03422 2.83633 D16 -2.79435 0.00028 0.00000 0.05392 0.05424 -2.74011 D17 -0.62319 0.00079 0.00000 0.07877 0.07918 -0.54401 D18 1.42151 0.00076 0.00000 0.06652 0.06693 1.48843 D19 0.60072 -0.00067 0.00000 -0.06356 -0.06400 0.53672 D20 2.77188 -0.00016 0.00000 -0.03871 -0.03906 2.73282 D21 -1.46661 -0.00020 0.00000 -0.05096 -0.05131 -1.51792 D22 2.53314 -0.00087 0.00000 -0.08037 -0.08025 2.45289 D23 -1.71938 -0.00075 0.00000 -0.09064 -0.09051 -1.80990 D24 0.35549 -0.00022 0.00000 -0.08970 -0.08959 0.26590 D25 -0.87390 0.00052 0.00000 0.04486 0.04474 -0.82915 D26 1.15676 0.00065 0.00000 0.03459 0.03448 1.19125 D27 -3.05155 0.00118 0.00000 0.03553 0.03541 -3.01615 D28 3.04695 -0.00031 0.00000 0.02150 0.02137 3.06832 D29 -1.17549 -0.00025 0.00000 0.02436 0.02421 -1.15128 D30 0.93939 -0.00005 0.00000 0.01867 0.01853 0.95793 D31 1.61211 0.00029 0.00000 -0.08764 -0.08744 1.52467 D32 -2.61033 0.00035 0.00000 -0.08479 -0.08460 -2.69493 D33 -0.49545 0.00055 0.00000 -0.09047 -0.09028 -0.58572 D34 -1.06488 -0.00061 0.00000 0.02737 0.02732 -1.03756 D35 0.99586 -0.00055 0.00000 0.03022 0.03017 1.02603 D36 3.11075 -0.00035 0.00000 0.02454 0.02449 3.13524 D37 1.64930 0.00264 0.00000 -0.07014 -0.06995 1.57935 D38 3.05843 -0.00203 0.00000 0.01371 0.01361 3.07204 D39 -0.50018 -0.00142 0.00000 -0.08825 -0.08835 -0.58853 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.378246 0.001800 NO RMS Displacement 0.074967 0.001200 NO Predicted change in Energy=-3.267530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030089 -0.028639 0.011954 2 6 0 -0.001289 -0.008230 2.024490 3 6 0 1.198334 0.017469 1.260846 4 6 0 2.063450 1.251457 1.079573 5 1 0 2.772054 1.297619 1.911856 6 1 0 2.627064 1.168686 0.145183 7 1 0 1.491361 2.177815 1.050341 8 1 0 -1.086864 -0.230101 0.212756 9 1 0 0.052315 0.933296 -0.488246 10 1 0 0.354634 -0.872066 -0.559508 11 6 0 -0.481354 -1.308490 2.583544 12 1 0 -1.554023 -1.292516 2.783860 13 1 0 -0.214036 -2.160098 1.957510 14 1 0 0.046844 -1.437298 3.539864 15 6 0 -0.716822 1.232446 2.447229 16 1 0 -1.799804 1.106331 2.370824 17 1 0 -0.483608 1.365649 3.513556 18 1 0 -0.409056 2.133647 1.919421 19 8 0 1.901269 -1.162461 1.292304 20 1 0 2.671493 -1.095794 0.702419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.012845 0.000000 3 C 1.752393 1.422290 0.000000 4 C 2.676072 2.596696 1.517897 0.000000 5 H 3.636014 3.067468 2.130538 1.094051 0.000000 6 H 2.917499 3.438774 2.147387 1.094347 1.777296 7 H 2.874282 2.820597 2.190267 1.089165 1.776831 8 H 1.094386 2.123695 2.526246 3.587599 4.484654 9 H 1.087341 2.683876 2.282854 2.569814 3.645573 10 H 1.089014 2.747715 2.194720 3.180564 4.081555 11 C 2.907702 1.494550 2.515760 3.910407 4.222278 12 H 3.406350 2.153373 3.407507 4.739462 5.117044 13 H 2.891737 2.163396 2.687365 4.194809 4.568876 14 H 3.799525 2.083485 2.938741 4.165230 4.190102 15 C 2.827101 1.493310 2.559589 3.098509 3.530316 16 H 3.159797 2.144027 3.377352 4.075920 4.598819 17 H 3.796173 2.082665 3.117887 3.524885 3.628968 18 H 2.908183 2.182877 2.737816 2.756246 3.289144 19 O 2.579728 2.342663 1.373806 2.428695 2.682183 20 H 2.985650 3.174024 1.929090 2.453884 2.683519 6 7 8 9 10 6 H 0.000000 7 H 1.768467 0.000000 8 H 3.969185 3.625859 0.000000 9 H 2.661948 2.446820 1.772746 0.000000 10 H 3.134516 3.631190 1.756823 1.831887 0.000000 11 C 4.663075 4.289130 2.673985 3.840091 3.281481 12 H 5.522827 4.931800 2.820911 4.270977 3.872707 13 H 4.736790 4.748561 2.744246 3.952437 2.884059 14 H 4.997254 4.620974 3.716486 4.673908 4.149587 15 C 4.060179 2.778685 2.696080 3.049275 3.823279 16 H 4.955253 3.704527 2.636588 3.410949 4.140351 17 H 4.589228 3.259991 3.715591 4.060611 4.722274 18 H 3.646519 2.090176 2.993232 2.729573 3.970218 19 O 2.697575 3.374021 3.311142 3.313787 2.430147 20 H 2.332456 3.497181 3.887729 3.520650 2.647706 11 12 13 14 15 11 C 0.000000 12 H 1.091329 0.000000 13 H 1.090236 1.797531 0.000000 14 H 1.100061 1.776310 1.759074 0.000000 15 C 2.555461 2.681354 3.464386 2.984053 0.000000 16 H 2.759514 2.446523 3.654456 3.353627 1.092974 17 H 2.831245 2.957040 3.863268 2.852820 1.099629 18 H 3.506365 3.714404 4.298341 3.947826 1.088791 19 O 2.713949 3.765726 2.431521 2.926765 3.731465 20 H 3.677542 4.714454 3.321788 3.880271 4.466065 16 17 18 19 20 16 H 0.000000 17 H 1.762230 0.000000 18 H 1.786987 1.771057 0.000000 19 O 4.473094 4.124674 4.073722 0.000000 20 H 5.255989 4.890383 4.626031 0.972447 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266139 0.077394 1.582527 2 6 0 0.745146 0.056763 -0.157709 3 6 0 -0.668884 -0.090135 -0.114710 4 6 0 -1.648372 0.997806 -0.515957 5 1 0 -1.825399 0.918474 -1.592672 6 1 0 -2.597933 0.845496 0.006280 7 1 0 -1.293076 2.002061 -0.288984 8 1 0 0.758181 0.038687 1.965869 9 1 0 -0.713011 1.023776 1.877444 10 1 0 -0.782749 -0.805045 1.957181 11 6 0 1.601317 -1.163177 -0.269046 12 1 0 2.611966 -0.984641 0.102050 13 1 0 1.157089 -2.034502 0.212688 14 1 0 1.662846 -1.389590 -1.343795 15 6 0 1.416322 1.385572 -0.275024 16 1 0 2.310534 1.430357 0.351851 17 1 0 1.752249 1.461724 -1.319313 18 1 0 0.771684 2.237509 -0.065002 19 8 0 -1.102584 -1.365186 -0.385800 20 1 0 -2.068046 -1.408154 -0.277683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1153221 2.3673372 1.9103661 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9318696224 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.266139 0.077394 1.582527 2 C 2 1.9255 1.100 0.745146 0.056763 -0.157709 3 C 3 1.9255 1.100 -0.668884 -0.090135 -0.114710 4 C 4 1.9255 1.100 -1.648372 0.997806 -0.515957 5 H 5 1.4430 1.100 -1.825399 0.918474 -1.592672 6 H 6 1.4430 1.100 -2.597933 0.845496 0.006280 7 H 7 1.4430 1.100 -1.293076 2.002061 -0.288984 8 H 8 1.4430 1.100 0.758181 0.038687 1.965869 9 H 9 1.4430 1.100 -0.713011 1.023776 1.877444 10 H 10 1.4430 1.100 -0.782749 -0.805045 1.957181 11 C 11 1.9255 1.100 1.601317 -1.163177 -0.269046 12 H 12 1.4430 1.100 2.611966 -0.984641 0.102050 13 H 13 1.4430 1.100 1.157089 -2.034502 0.212688 14 H 14 1.4430 1.100 1.662846 -1.389590 -1.343795 15 C 15 1.9255 1.100 1.416322 1.385572 -0.275024 16 H 16 1.4430 1.100 2.310534 1.430357 0.351851 17 H 17 1.4430 1.100 1.752249 1.461724 -1.319313 18 H 18 1.4430 1.100 0.771684 2.237509 -0.065002 19 O 19 1.7500 1.100 -1.102584 -1.365186 -0.385800 20 H 20 1.4430 1.100 -2.068046 -1.408154 -0.277683 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.13D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999895 -0.006715 0.012528 0.002681 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1295 834. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1355 549. Error on total polarization charges = 0.00576 SCF Done: E(RB3LYP) = -311.473250695 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0099 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 -0.002418752 -0.000769900 -0.001316406 2 6 0.000437286 0.000306367 -0.001545195 3 6 0.001551194 0.000080823 0.002942293 4 6 -0.000115618 -0.000620454 -0.000945067 5 1 -0.000252735 -0.000153657 0.000122491 6 1 0.000244605 0.000067545 0.000097193 7 1 0.000017109 -0.000000141 -0.000050883 8 1 0.000346227 -0.000034373 0.000560609 9 1 -0.000015421 0.000389423 0.000358988 10 1 0.000929751 0.000246929 0.000184415 11 6 0.000007321 -0.000223621 -0.000109858 12 1 -0.000006520 -0.000079456 -0.000250514 13 1 0.000003506 0.000014781 0.000032341 14 1 -0.000169795 0.000066895 0.000069490 15 6 -0.000078390 0.000004714 0.000583564 16 1 0.000067009 0.000061647 -0.000032892 17 1 0.000142244 0.000055958 -0.000058033 18 1 -0.000039301 -0.000042155 -0.000127144 19 8 -0.000669353 0.000795583 -0.000438832 20 1 0.000019633 -0.000166907 -0.000076560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942293 RMS 0.000670142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079431 RMS 0.000337849 Search for a saddle point. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00431 0.00147 0.00424 0.00789 0.00962 Eigenvalues --- 0.01858 0.02410 0.02705 0.04371 0.05318 Eigenvalues --- 0.05531 0.05962 0.06502 0.06829 0.06962 Eigenvalues --- 0.07943 0.08000 0.10871 0.12804 0.15638 Eigenvalues --- 0.15972 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16049 Eigenvalues --- 0.16068 0.16273 0.17596 0.20598 0.24890 Eigenvalues --- 0.25150 0.30322 0.33512 0.33629 0.33657 Eigenvalues --- 0.34021 0.34351 0.34357 0.34391 0.34471 Eigenvalues --- 0.34498 0.34644 0.34866 0.34896 0.35026 Eigenvalues --- 0.35135 0.40957 0.48407 0.52941 Eigenvectors required to have negative eigenvalues: D14 A10 D2 R1 D1 1 -0.33917 -0.22980 0.21605 0.20756 0.20168 D5 D3 D24 D4 D13 1 0.19992 0.18617 0.18562 0.18554 -0.18437 RFO step: Lambda0=1.526127749D-04 Lambda=-7.05416410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06688024 RMS(Int)= 0.00441389 Iteration 2 RMS(Cart)= 0.00483659 RMS(Int)= 0.00024860 Iteration 3 RMS(Cart)= 0.00003649 RMS(Int)= 0.00024653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31154 0.00096 0.00000 0.01990 0.01990 3.33144 R2 2.06809 -0.00023 0.00000 -0.00142 -0.00142 2.06667 R3 2.05478 0.00017 0.00000 -0.00184 -0.00184 2.05294 R4 2.05794 0.00005 0.00000 0.00101 0.00101 2.05895 R5 2.68774 -0.00108 0.00000 -0.01101 -0.01101 2.67673 R6 2.82429 0.00014 0.00000 0.00789 0.00789 2.83218 R7 2.82195 0.00013 0.00000 0.00244 0.00244 2.82439 R8 2.86841 -0.00054 0.00000 -0.00384 -0.00384 2.86457 R9 2.59612 -0.00089 0.00000 -0.00419 -0.00419 2.59192 R10 2.06746 -0.00008 0.00000 0.00040 0.00040 2.06785 R11 2.06802 0.00004 0.00000 -0.00010 -0.00010 2.06792 R12 2.05822 -0.00000 0.00000 -0.00046 -0.00046 2.05776 R13 2.06231 -0.00004 0.00000 0.00052 0.00052 2.06283 R14 2.06025 -0.00003 0.00000 -0.00109 -0.00109 2.05916 R15 2.07881 -0.00002 0.00000 -0.00187 -0.00187 2.07695 R16 2.06542 -0.00007 0.00000 -0.00008 -0.00008 2.06534 R17 2.07800 -0.00003 0.00000 -0.00118 -0.00118 2.07682 R18 2.05752 0.00002 0.00000 -0.00049 -0.00049 2.05702 R19 1.83766 0.00005 0.00000 -0.00030 -0.00030 1.83735 A1 2.15434 -0.00068 0.00000 -0.00516 -0.00574 2.14860 A2 1.82497 -0.00021 0.00000 0.03693 0.03668 1.86165 A3 1.71804 -0.00095 0.00000 -0.04805 -0.04833 1.66971 A4 1.89699 0.00045 0.00000 0.01932 0.01878 1.91577 A5 1.87009 0.00094 0.00000 -0.00919 -0.00998 1.86011 A6 2.00093 0.00038 0.00000 0.00060 0.00114 2.00207 A7 2.08000 -0.00010 0.00000 0.00006 -0.00005 2.07995 A8 2.14257 0.00003 0.00000 0.00497 0.00485 2.14742 A9 2.05219 0.00008 0.00000 -0.00836 -0.00845 2.04374 A10 1.36016 -0.00089 0.00000 -0.03933 -0.03903 1.32113 A11 1.91326 0.00059 0.00000 -0.02502 -0.02448 1.88878 A12 1.93093 -0.00016 0.00000 0.01302 0.01291 1.94384 A13 2.16461 0.00048 0.00000 0.01832 0.01714 2.18175 A14 1.98641 0.00014 0.00000 0.00101 0.00080 1.98721 A15 1.99253 -0.00033 0.00000 0.00983 0.00951 2.00204 A16 1.88872 -0.00046 0.00000 -0.00151 -0.00151 1.88721 A17 1.91136 0.00034 0.00000 0.00198 0.00198 1.91333 A18 1.97717 0.00005 0.00000 0.00232 0.00232 1.97949 A19 1.89564 0.00003 0.00000 -0.00100 -0.00100 1.89464 A20 1.90153 0.00012 0.00000 -0.00136 -0.00136 1.90017 A21 1.88802 -0.00008 0.00000 -0.00056 -0.00057 1.88745 A22 1.95158 -0.00005 0.00000 -0.00542 -0.00543 1.94615 A23 1.96712 0.00001 0.00000 0.00070 0.00068 1.96780 A24 1.84712 0.00007 0.00000 0.00472 0.00471 1.85183 A25 1.93674 -0.00007 0.00000 -0.00459 -0.00460 1.93214 A26 1.89029 0.00001 0.00000 -0.00147 -0.00147 1.88882 A27 1.86502 0.00005 0.00000 0.00710 0.00707 1.87209 A28 1.93812 0.00008 0.00000 0.00231 0.00231 1.94043 A29 1.84786 0.00001 0.00000 -0.00461 -0.00461 1.84325 A30 1.99874 -0.00014 0.00000 0.00049 0.00049 1.99924 A31 1.86702 0.00008 0.00000 0.00294 0.00295 1.86997 A32 1.91952 -0.00004 0.00000 -0.00166 -0.00166 1.91786 A33 1.88585 0.00003 0.00000 0.00061 0.00061 1.88646 A34 1.90974 0.00026 0.00000 0.00296 0.00296 1.91271 D1 -0.19186 -0.00003 0.00000 -0.19526 -0.19481 -0.38667 D2 -2.32270 -0.00027 0.00000 -0.20417 -0.20440 -2.52709 D3 1.74792 -0.00016 0.00000 -0.20790 -0.20786 1.54005 D4 1.98333 -0.00012 0.00000 -0.13545 -0.13479 1.84854 D5 -0.14751 -0.00036 0.00000 -0.14436 -0.14438 -0.29189 D6 -2.36008 -0.00024 0.00000 -0.14809 -0.14785 -2.50793 D7 -2.23515 -0.00013 0.00000 -0.14144 -0.14145 -2.37659 D8 1.91720 -0.00037 0.00000 -0.15034 -0.15103 1.76617 D9 -0.29537 -0.00025 0.00000 -0.15407 -0.15450 -0.44987 D10 1.71234 -0.00040 0.00000 0.04735 0.04760 1.75994 D11 -2.72667 -0.00027 0.00000 -0.00867 -0.00874 -2.73541 D12 -0.16267 0.00015 0.00000 0.04872 0.04870 -0.11396 D13 -1.57184 -0.00034 0.00000 0.01870 0.01884 -1.55300 D14 0.27233 -0.00022 0.00000 -0.03732 -0.03749 0.23483 D15 2.83633 0.00020 0.00000 0.02007 0.01995 2.85629 D16 -2.74011 0.00023 0.00000 0.05328 0.05333 -2.68679 D17 -0.54401 0.00010 0.00000 0.04331 0.04336 -0.50065 D18 1.48843 0.00020 0.00000 0.05509 0.05516 1.54359 D19 0.53672 0.00019 0.00000 0.07941 0.07935 0.61607 D20 2.73282 0.00005 0.00000 0.06944 0.06938 2.80220 D21 -1.51792 0.00016 0.00000 0.08122 0.08118 -1.43674 D22 2.45289 -0.00003 0.00000 -0.01482 -0.01483 2.43806 D23 -1.80990 0.00012 0.00000 -0.01279 -0.01280 -1.82270 D24 0.26590 0.00008 0.00000 -0.01488 -0.01489 0.25101 D25 -0.82915 0.00001 0.00000 -0.04241 -0.04240 -0.87156 D26 1.19125 0.00016 0.00000 -0.04038 -0.04038 1.15087 D27 -3.01615 0.00012 0.00000 -0.04247 -0.04246 -3.05861 D28 3.06832 -0.00031 0.00000 -0.03085 -0.03091 3.03741 D29 -1.15128 -0.00035 0.00000 -0.03181 -0.03187 -1.18315 D30 0.95793 -0.00017 0.00000 -0.02956 -0.02962 0.92831 D31 1.52467 0.00025 0.00000 0.02890 0.02911 1.55378 D32 -2.69493 0.00022 0.00000 0.02794 0.02814 -2.66678 D33 -0.58572 0.00039 0.00000 0.03018 0.03039 -0.55533 D34 -1.03756 -0.00031 0.00000 -0.02612 -0.02627 -1.06382 D35 1.02603 -0.00034 0.00000 -0.02708 -0.02723 0.99880 D36 3.13524 -0.00017 0.00000 -0.02483 -0.02498 3.11026 D37 1.57935 0.00043 0.00000 0.04030 0.04038 1.61973 D38 3.07204 -0.00062 0.00000 0.00096 0.00118 3.07322 D39 -0.58853 0.00003 0.00000 0.05581 0.05550 -0.53303 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.263261 0.001800 NO RMS Displacement 0.066949 0.001200 NO Predicted change in Energy=-3.707273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052195 0.007055 0.042829 2 6 0 0.003133 -0.011424 2.011809 3 6 0 1.211140 0.008197 1.272417 4 6 0 2.079821 1.231871 1.058270 5 1 0 2.796048 1.289645 1.883552 6 1 0 2.635710 1.128596 0.121358 7 1 0 1.514771 2.161777 1.016552 8 1 0 -1.068399 -0.350750 0.230831 9 1 0 -0.086772 1.011643 -0.369244 10 1 0 0.423907 -0.732755 -0.599921 11 6 0 -0.478180 -1.307404 2.590560 12 1 0 -1.562159 -1.310116 2.719314 13 1 0 -0.156878 -2.172633 2.011335 14 1 0 -0.013954 -1.388935 3.583438 15 6 0 -0.716367 1.229967 2.430264 16 1 0 -1.797766 1.115450 2.320900 17 1 0 -0.509634 1.344037 3.503605 18 1 0 -0.386949 2.135845 1.924531 19 8 0 1.892102 -1.182269 1.290572 20 1 0 2.674496 -1.119074 0.716807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.969843 0.000000 3 C 1.762925 1.416463 0.000000 4 C 2.660223 2.601472 1.515864 0.000000 5 H 3.625712 3.083765 2.127798 1.094261 0.000000 6 H 2.913564 3.435683 2.147005 1.094295 1.776787 7 H 2.836608 2.828143 2.189878 1.088921 1.775943 8 H 1.093636 2.105993 2.531806 3.619480 4.511799 9 H 1.086369 2.593099 2.320890 2.603925 3.669200 10 H 1.089550 2.741989 2.162035 3.058007 3.985573 11 C 2.898310 1.498726 2.514381 3.916529 4.238525 12 H 3.343426 2.153439 3.394503 4.741812 5.143075 13 H 2.938879 2.167124 2.678338 4.183516 4.552303 14 H 3.806069 2.089939 2.965409 4.198689 4.237984 15 C 2.763418 1.494602 2.559026 3.114649 3.555209 16 H 3.076551 2.146770 3.373254 4.079642 4.617873 17 H 3.738147 2.079822 3.118290 3.563359 3.681720 18 H 2.860876 2.184158 2.739713 2.766322 3.293813 19 O 2.598393 2.336507 1.371586 2.432545 2.697981 20 H 3.026096 3.168611 1.928951 2.448913 2.679177 6 7 8 9 10 6 H 0.000000 7 H 1.767862 0.000000 8 H 3.990097 3.688214 0.000000 9 H 2.768804 2.410017 1.783198 0.000000 10 H 2.979420 3.490170 1.750158 1.832192 0.000000 11 C 4.661263 4.299369 2.613784 3.780426 3.364989 12 H 5.506251 4.941755 2.712329 4.136003 3.910898 13 H 4.718970 4.750907 2.705609 3.976391 3.037963 14 H 5.034350 4.640416 3.664650 4.625124 4.257087 15 C 4.071577 2.800862 2.731318 2.877725 3.786095 16 H 4.949128 3.710664 2.655204 3.189852 4.108879 17 H 4.623765 3.309434 3.727677 3.910020 4.692919 18 H 3.660936 2.107520 3.084826 2.572031 3.906304 19 O 2.694460 3.376405 3.252544 3.388832 2.435492 20 H 2.325529 3.492676 3.851721 3.652952 2.635937 11 12 13 14 15 11 C 0.000000 12 H 1.091602 0.000000 13 H 1.089660 1.794432 0.000000 14 H 1.099072 1.774786 1.762419 0.000000 15 C 2.553562 2.692756 3.473646 2.946496 0.000000 16 H 2.772047 2.469335 3.687796 3.323843 1.092932 17 H 2.804421 2.960988 3.836440 2.778706 1.099005 18 H 3.508259 3.726586 4.315490 3.913460 1.088530 19 O 2.706265 3.740263 2.387182 2.988812 3.731205 20 H 3.672300 4.689965 3.286711 3.939310 4.466752 16 17 18 19 20 16 H 0.000000 17 H 1.763612 0.000000 18 H 1.785699 1.770730 0.000000 19 O 4.467238 4.128931 4.075029 0.000000 20 H 5.250461 4.896104 4.628773 0.972286 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221900 0.171046 1.560604 2 6 0 0.734079 0.048833 -0.157375 3 6 0 -0.673841 -0.102270 -0.121345 4 6 0 -1.673431 0.964256 -0.522823 5 1 0 -1.871507 0.859369 -1.593884 6 1 0 -2.610815 0.812861 0.021118 7 1 0 -1.327227 1.977792 -0.326263 8 1 0 0.783789 -0.016897 1.947005 9 1 0 -0.525285 1.185442 1.803819 10 1 0 -0.863565 -0.607352 1.972286 11 6 0 1.597707 -1.172410 -0.251675 12 1 0 2.587433 -0.996472 0.173864 13 1 0 1.135684 -2.050907 0.197921 14 1 0 1.716729 -1.379491 -1.324481 15 6 0 1.407585 1.373151 -0.319875 16 1 0 2.287806 1.450051 0.323395 17 1 0 1.762962 1.398609 -1.359525 18 1 0 0.758460 2.232846 -0.163485 19 8 0 -1.098817 -1.390875 -0.321700 20 1 0 -2.065119 -1.434493 -0.223226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1376998 2.3807816 1.9066649 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.4655432039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.221900 0.171046 1.560604 2 C 2 1.9255 1.100 0.734079 0.048833 -0.157375 3 C 3 1.9255 1.100 -0.673841 -0.102270 -0.121345 4 C 4 1.9255 1.100 -1.673431 0.964256 -0.522823 5 H 5 1.4430 1.100 -1.871507 0.859369 -1.593884 6 H 6 1.4430 1.100 -2.610815 0.812861 0.021118 7 H 7 1.4430 1.100 -1.327227 1.977792 -0.326263 8 H 8 1.4430 1.100 0.783789 -0.016897 1.947005 9 H 9 1.4430 1.100 -0.525285 1.185442 1.803819 10 H 10 1.4430 1.100 -0.863565 -0.607352 1.972286 11 C 11 1.9255 1.100 1.597707 -1.172410 -0.251675 12 H 12 1.4430 1.100 2.587433 -0.996472 0.173864 13 H 13 1.4430 1.100 1.135684 -2.050907 0.197921 14 H 14 1.4430 1.100 1.716729 -1.379491 -1.324481 15 C 15 1.9255 1.100 1.407585 1.373151 -0.319875 16 H 16 1.4430 1.100 2.287806 1.450051 0.323395 17 H 17 1.4430 1.100 1.762962 1.398609 -1.359525 18 H 18 1.4430 1.100 0.758460 2.232846 -0.163485 19 O 19 1.7500 1.100 -1.098817 -1.390875 -0.321700 20 H 20 1.4430 1.100 -2.065119 -1.434493 -0.223226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.09D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999817 0.018305 -0.005530 -0.000710 Ang= 2.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1356 457. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1337 1036. Error on total polarization charges = 0.00576 SCF Done: E(RB3LYP) = -311.473601190 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0099 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 -0.004785130 -0.004495524 -0.001941317 2 6 -0.000335117 0.000465740 -0.001356912 3 6 0.005196270 -0.000001028 0.004304513 4 6 0.000425518 -0.000515119 -0.000219275 5 1 -0.000146423 -0.000228456 0.000117997 6 1 0.000075579 -0.000086067 -0.000015403 7 1 -0.000254840 -0.000124415 0.000230373 8 1 -0.000252140 -0.000108026 -0.000915691 9 1 0.000750296 0.000312272 0.000752801 10 1 0.000546505 0.000518180 -0.000703208 11 6 -0.000763373 -0.000217085 -0.001312009 12 1 -0.000124469 0.000004598 0.000165251 13 1 -0.000065559 0.000037909 -0.000026154 14 1 -0.000098866 0.000287916 -0.000017049 15 6 0.000936670 0.000642363 0.002725195 16 1 0.000105497 -0.000325402 -0.000158823 17 1 -0.000462197 0.000826854 0.000017974 18 1 0.000050647 0.000172635 -0.000240186 19 8 -0.001245695 0.002962453 -0.001063209 20 1 0.000446828 -0.000129796 -0.000344867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005196270 RMS 0.001429695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004637258 RMS 0.000910495 Search for a saddle point. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00954 0.00025 0.00402 0.00778 0.00971 Eigenvalues --- 0.01860 0.02479 0.02736 0.04403 0.05309 Eigenvalues --- 0.05532 0.05962 0.06520 0.06835 0.06962 Eigenvalues --- 0.07942 0.07999 0.10843 0.12867 0.15435 Eigenvalues --- 0.15983 0.15993 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16063 Eigenvalues --- 0.16078 0.16299 0.17509 0.20591 0.24837 Eigenvalues --- 0.25099 0.30310 0.33512 0.33629 0.33660 Eigenvalues --- 0.34015 0.34351 0.34357 0.34391 0.34472 Eigenvalues --- 0.34497 0.34644 0.34866 0.34895 0.35026 Eigenvalues --- 0.35135 0.40956 0.48378 0.52941 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D31 1 -0.39195 0.29439 -0.29245 0.24159 0.22437 D37 D32 D39 D11 D13 1 0.21964 0.21720 0.21485 -0.19885 -0.18058 RFO step: Lambda0=7.740930626D-04 Lambda=-7.53379402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07202669 RMS(Int)= 0.00448560 Iteration 2 RMS(Cart)= 0.00489034 RMS(Int)= 0.00040171 Iteration 3 RMS(Cart)= 0.00002983 RMS(Int)= 0.00040115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33144 0.00464 0.00000 -0.06526 -0.06526 3.26618 R2 2.06667 0.00012 0.00000 0.00009 0.00009 2.06676 R3 2.05294 -0.00003 0.00000 0.00009 0.00009 2.05303 R4 2.05895 0.00031 0.00000 0.00383 0.00383 2.06278 R5 2.67673 0.00051 0.00000 0.02125 0.02125 2.69798 R6 2.83218 -0.00023 0.00000 -0.01420 -0.01420 2.81798 R7 2.82439 0.00146 0.00000 -0.00924 -0.00924 2.81515 R8 2.86457 -0.00073 0.00000 0.00649 0.00649 2.87106 R9 2.59192 -0.00287 0.00000 0.01439 0.01439 2.60632 R10 2.06785 -0.00003 0.00000 -0.00038 -0.00038 2.06747 R11 2.06792 0.00007 0.00000 -0.00020 -0.00020 2.06772 R12 2.05776 0.00002 0.00000 0.00092 0.00092 2.05868 R13 2.06283 0.00014 0.00000 0.00004 0.00004 2.06287 R14 2.05916 -0.00004 0.00000 -0.00026 -0.00026 2.05890 R15 2.07695 -0.00007 0.00000 0.00333 0.00333 2.08028 R16 2.06534 -0.00005 0.00000 0.00075 0.00075 2.06609 R17 2.07682 0.00001 0.00000 0.00259 0.00259 2.07941 R18 2.05702 0.00028 0.00000 0.00052 0.00052 2.05754 R19 1.83735 0.00055 0.00000 0.00014 0.00014 1.83749 A1 2.14860 0.00197 0.00000 -0.04898 -0.04875 2.09986 A2 1.86165 -0.00206 0.00000 0.03157 0.03166 1.89330 A3 1.66971 0.00003 0.00000 0.01930 0.01919 1.68890 A4 1.91577 0.00026 0.00000 0.01295 0.01326 1.92903 A5 1.86011 -0.00015 0.00000 -0.00118 -0.00106 1.85905 A6 2.00207 -0.00002 0.00000 -0.01752 -0.01798 1.98410 A7 2.07995 0.00106 0.00000 0.00778 0.00741 2.08737 A8 2.14742 -0.00080 0.00000 -0.00647 -0.00689 2.14053 A9 2.04374 -0.00027 0.00000 0.00618 0.00580 2.04954 A10 1.32113 -0.00050 0.00000 0.09298 0.09348 1.41461 A11 1.88878 0.00195 0.00000 0.00381 0.00487 1.89365 A12 1.94384 -0.00154 0.00000 -0.00891 -0.00919 1.93465 A13 2.18175 -0.00068 0.00000 -0.02424 -0.02660 2.15515 A14 1.98721 0.00134 0.00000 -0.00643 -0.00767 1.97953 A15 2.00204 -0.00064 0.00000 -0.01236 -0.01338 1.98866 A16 1.88721 -0.00037 0.00000 0.00534 0.00535 1.89256 A17 1.91333 0.00010 0.00000 -0.00531 -0.00532 1.90801 A18 1.97949 -0.00038 0.00000 -0.00361 -0.00362 1.97587 A19 1.89464 0.00015 0.00000 0.00216 0.00217 1.89681 A20 1.90017 0.00027 0.00000 0.00180 0.00181 1.90198 A21 1.88745 0.00025 0.00000 -0.00013 -0.00015 1.88730 A22 1.94615 0.00009 0.00000 0.00696 0.00692 1.95307 A23 1.96780 0.00009 0.00000 0.00139 0.00133 1.96912 A24 1.85183 -0.00038 0.00000 -0.01336 -0.01338 1.83845 A25 1.93214 0.00001 0.00000 0.01057 0.01050 1.94264 A26 1.88882 -0.00005 0.00000 -0.00359 -0.00358 1.88525 A27 1.87209 0.00021 0.00000 -0.00381 -0.00385 1.86824 A28 1.94043 -0.00077 0.00000 -0.00384 -0.00384 1.93659 A29 1.84325 0.00161 0.00000 0.00381 0.00381 1.84706 A30 1.99924 -0.00025 0.00000 0.00051 0.00051 1.99974 A31 1.86997 -0.00026 0.00000 -0.00689 -0.00689 1.86307 A32 1.91786 0.00018 0.00000 0.00520 0.00520 1.92307 A33 1.88646 -0.00046 0.00000 0.00063 0.00063 1.88709 A34 1.91271 0.00028 0.00000 -0.00377 -0.00377 1.90894 D1 -0.38667 -0.00091 0.00000 -0.17249 -0.17192 -0.55859 D2 -2.52709 0.00011 0.00000 -0.16769 -0.16822 -2.69531 D3 1.54005 0.00058 0.00000 -0.14831 -0.14823 1.39183 D4 1.84854 -0.00096 0.00000 -0.16330 -0.16298 1.68556 D5 -0.29189 0.00006 0.00000 -0.15849 -0.15928 -0.45117 D6 -2.50793 0.00053 0.00000 -0.13912 -0.13928 -2.64721 D7 -2.37659 -0.00153 0.00000 -0.16608 -0.16538 -2.54197 D8 1.76617 -0.00051 0.00000 -0.16128 -0.16168 1.60449 D9 -0.44987 -0.00004 0.00000 -0.14190 -0.14169 -0.59155 D10 1.75994 -0.00241 0.00000 -0.03028 -0.02970 1.73023 D11 -2.73541 -0.00028 0.00000 0.03843 0.03802 -2.69740 D12 -0.11396 -0.00035 0.00000 -0.05697 -0.05698 -0.17094 D13 -1.55300 -0.00246 0.00000 0.02310 0.02358 -1.52942 D14 0.23483 -0.00034 0.00000 0.09182 0.09130 0.32613 D15 2.85629 -0.00040 0.00000 -0.00359 -0.00370 2.85259 D16 -2.68679 -0.00018 0.00000 0.02245 0.02257 -2.66422 D17 -0.50065 -0.00002 0.00000 0.04315 0.04331 -0.45734 D18 1.54359 0.00005 0.00000 0.03101 0.03117 1.57476 D19 0.61607 -0.00007 0.00000 -0.02654 -0.02671 0.58935 D20 2.80220 0.00009 0.00000 -0.00583 -0.00597 2.79623 D21 -1.43674 0.00016 0.00000 -0.01798 -0.01810 -1.45485 D22 2.43806 -0.00026 0.00000 -0.04392 -0.04384 2.39422 D23 -1.82270 -0.00004 0.00000 -0.05183 -0.05175 -1.87445 D24 0.25101 0.00033 0.00000 -0.04819 -0.04811 0.20290 D25 -0.87156 -0.00019 0.00000 0.00861 0.00853 -0.86302 D26 1.15087 0.00004 0.00000 0.00070 0.00062 1.15149 D27 -3.05861 0.00041 0.00000 0.00434 0.00427 -3.05434 D28 3.03741 0.00043 0.00000 0.04015 0.04002 3.07743 D29 -1.18315 0.00045 0.00000 0.04285 0.04272 -1.14043 D30 0.92831 0.00060 0.00000 0.03643 0.03631 0.96462 D31 1.55378 -0.00007 0.00000 -0.07214 -0.07176 1.48202 D32 -2.66678 -0.00005 0.00000 -0.06944 -0.06906 -2.73585 D33 -0.55533 0.00010 0.00000 -0.07586 -0.07547 -0.63080 D34 -1.06382 -0.00051 0.00000 0.02247 0.02222 -1.04160 D35 0.99880 -0.00049 0.00000 0.02518 0.02492 1.02372 D36 3.11026 -0.00035 0.00000 0.01876 0.01851 3.12877 D37 1.61973 0.00050 0.00000 -0.06779 -0.06757 1.55216 D38 3.07322 -0.00023 0.00000 0.03298 0.03327 3.10650 D39 -0.53303 -0.00038 0.00000 -0.05618 -0.05669 -0.58972 Item Value Threshold Converged? Maximum Force 0.004637 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.303375 0.001800 NO RMS Displacement 0.072110 0.001200 NO Predicted change in Energy=-4.546840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010362 -0.005747 -0.018526 2 6 0 -0.007380 -0.007387 2.044957 3 6 0 1.172746 -0.000560 1.241457 4 6 0 2.059510 1.220414 1.065001 5 1 0 2.765688 1.258690 1.899756 6 1 0 2.624050 1.126104 0.132447 7 1 0 1.501100 2.155176 1.030270 8 1 0 -0.969254 -0.511290 0.126722 9 1 0 -0.165415 1.017348 -0.349489 10 1 0 0.557146 -0.613933 -0.725335 11 6 0 -0.493610 -1.290613 2.628591 12 1 0 -1.573135 -1.281183 2.790400 13 1 0 -0.187770 -2.161127 2.049172 14 1 0 -0.002755 -1.368172 3.610875 15 6 0 -0.707359 1.241963 2.455312 16 1 0 -1.790912 1.133072 2.358233 17 1 0 -0.496008 1.365906 3.528065 18 1 0 -0.372174 2.139583 1.938180 19 8 0 1.863179 -1.194131 1.271360 20 1 0 2.634588 -1.135390 0.682328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.063485 0.000000 3 C 1.728389 1.427710 0.000000 4 C 2.638536 2.596121 1.519298 0.000000 5 H 3.603479 3.051875 2.134604 1.094061 0.000000 6 H 2.871237 3.444839 2.146056 1.094192 1.777926 7 H 2.837971 2.825205 2.190802 1.089408 1.777323 8 H 1.093684 2.204256 2.468125 3.612835 4.497363 9 H 1.086417 2.609296 2.314718 2.644298 3.702528 10 H 1.091575 2.891557 2.150223 2.971065 3.908386 11 C 2.981885 1.491213 2.522919 3.907492 4.201568 12 H 3.458188 2.151704 3.402805 4.736149 5.105839 13 H 2.992075 2.161285 2.677958 4.177760 4.521105 14 H 3.876701 2.074574 2.977635 4.175547 4.182418 15 C 2.857002 1.489711 2.559707 3.096611 3.517240 16 H 3.180605 2.140041 3.363863 4.062737 4.581330 17 H 3.833483 2.079496 3.143333 3.552257 3.647129 18 H 2.926098 2.180357 2.729911 2.742335 3.259390 19 O 2.566362 2.346444 1.379204 2.431287 2.688073 20 H 2.960245 3.179488 1.933248 2.454988 2.689041 6 7 8 9 10 6 H 0.000000 7 H 1.768076 0.000000 8 H 3.948788 3.745543 0.000000 9 H 2.832879 2.444516 1.791554 0.000000 10 H 2.834715 3.411915 1.751125 1.823303 0.000000 11 C 4.668089 4.290334 2.663255 3.781977 3.579218 12 H 5.520517 4.935337 2.837708 4.138094 4.164579 13 H 4.731390 4.745621 2.651131 3.982057 3.262912 14 H 5.022049 4.618992 3.715870 4.626191 4.436788 15 C 4.062931 2.782444 2.926570 2.865495 3.893564 16 H 4.944296 3.693985 2.891139 3.160283 4.251329 17 H 4.617628 3.293989 3.913688 3.907199 4.808358 18 H 3.642138 2.081753 3.265733 2.556480 3.942056 19 O 2.694352 3.377437 3.130358 3.410716 2.455431 20 H 2.327409 3.497669 3.699443 3.679530 2.563044 11 12 13 14 15 11 C 0.000000 12 H 1.091625 0.000000 13 H 1.089523 1.800822 0.000000 14 H 1.100834 1.773933 1.761228 0.000000 15 C 2.547480 2.688516 3.466403 2.940170 0.000000 16 H 2.762306 2.462280 3.676593 3.320066 1.093329 17 H 2.804667 2.951514 3.836939 2.779450 1.100377 18 H 3.501094 3.724276 4.306093 3.903681 1.088805 19 O 2.721367 3.758100 2.397178 2.997554 3.734161 20 H 3.687500 4.708520 3.299409 3.947931 4.468097 16 17 18 19 20 16 H 0.000000 17 H 1.760538 0.000000 18 H 1.789505 1.772468 0.000000 19 O 4.466491 4.148767 4.068796 0.000000 20 H 5.247821 4.914808 4.619874 0.972359 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368287 0.120495 1.576757 2 6 0 0.763067 0.049434 -0.147470 3 6 0 -0.657067 -0.093545 -0.113841 4 6 0 -1.619395 0.986198 -0.578971 5 1 0 -1.750093 0.890441 -1.660967 6 1 0 -2.589480 0.839708 -0.094482 7 1 0 -1.275645 1.994628 -0.351560 8 1 0 0.560188 -0.240440 2.028204 9 1 0 -0.530990 1.165760 1.824245 10 1 0 -1.161879 -0.541788 1.927654 11 6 0 1.623825 -1.165374 -0.231465 12 1 0 2.606317 -0.999929 0.214610 13 1 0 1.145107 -2.051987 0.183031 14 1 0 1.764998 -1.348310 -1.307774 15 6 0 1.435030 1.375034 -0.249889 16 1 0 2.291279 1.432816 0.427509 17 1 0 1.835990 1.430017 -1.273138 18 1 0 0.777201 2.229174 -0.097572 19 8 0 -1.085209 -1.377317 -0.379975 20 1 0 -2.054363 -1.415008 -0.310683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1133362 2.3536624 1.9038124 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.5049253129 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.368287 0.120495 1.576757 2 C 2 1.9255 1.100 0.763067 0.049434 -0.147470 3 C 3 1.9255 1.100 -0.657067 -0.093545 -0.113841 4 C 4 1.9255 1.100 -1.619395 0.986198 -0.578971 5 H 5 1.4430 1.100 -1.750093 0.890441 -1.660967 6 H 6 1.4430 1.100 -2.589480 0.839708 -0.094482 7 H 7 1.4430 1.100 -1.275645 1.994628 -0.351560 8 H 8 1.4430 1.100 0.560188 -0.240440 2.028204 9 H 9 1.4430 1.100 -0.530990 1.165760 1.824245 10 H 10 1.4430 1.100 -1.161879 -0.541788 1.927654 11 C 11 1.9255 1.100 1.623825 -1.165374 -0.231465 12 H 12 1.4430 1.100 2.606317 -0.999929 0.214610 13 H 13 1.4430 1.100 1.145107 -2.051987 0.183031 14 H 14 1.4430 1.100 1.764998 -1.348310 -1.307774 15 C 15 1.9255 1.100 1.435030 1.375034 -0.249889 16 H 16 1.4430 1.100 2.291279 1.432816 0.427509 17 H 17 1.4430 1.100 1.835990 1.430017 -1.273138 18 H 18 1.4430 1.100 0.777201 2.229174 -0.097572 19 O 19 1.7500 1.100 -1.085209 -1.377317 -0.379975 20 H 20 1.4430 1.100 -2.054363 -1.415008 -0.310683 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.10D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.010864 0.023327 0.003233 Ang= -2.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1384 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1393 437. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -311.473634385 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0099 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 -0.000401663 -0.001672279 -0.000168706 2 6 0.003014186 -0.000134469 0.002751134 3 6 -0.001103106 0.000400913 -0.000396368 4 6 0.000252314 -0.000050540 0.000014996 5 1 -0.000182877 -0.000097433 0.000018469 6 1 0.000119108 0.000154133 0.000024286 7 1 0.000358716 -0.000046125 -0.000078418 8 1 0.000337284 0.000429034 0.001206718 9 1 0.000198702 0.000199602 -0.000310212 10 1 0.000312448 0.001067428 -0.000322851 11 6 -0.000150712 0.000162844 -0.001352997 12 1 0.000046594 -0.000082181 0.000074600 13 1 0.000022528 -0.000093359 0.000043078 14 1 -0.000012488 0.000001304 0.000092586 15 6 -0.000816411 -0.000209955 -0.001809513 16 1 -0.000203582 0.000111098 0.000000022 17 1 0.000217384 -0.000302069 -0.000192831 18 1 -0.000293484 -0.000119860 0.000194588 19 8 -0.001323033 0.000257419 0.000339316 20 1 -0.000391908 0.000024496 -0.000127897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014186 RMS 0.000742949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648186 RMS 0.000486514 Search for a saddle point. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00800 0.00021 0.00383 0.00741 0.00944 Eigenvalues --- 0.01811 0.02622 0.02710 0.04459 0.05266 Eigenvalues --- 0.05530 0.05962 0.06495 0.06841 0.06965 Eigenvalues --- 0.07942 0.07997 0.10953 0.12890 0.15429 Eigenvalues --- 0.15971 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16013 0.16066 Eigenvalues --- 0.16116 0.16374 0.17524 0.20656 0.24958 Eigenvalues --- 0.25187 0.30312 0.33512 0.33629 0.33661 Eigenvalues --- 0.34021 0.34351 0.34357 0.34390 0.34472 Eigenvalues --- 0.34497 0.34644 0.34866 0.34896 0.35027 Eigenvalues --- 0.35134 0.41042 0.48371 0.52942 Eigenvectors required to have negative eigenvalues: D14 A10 R1 D33 D31 1 -0.36994 -0.30010 0.26632 0.24223 0.22522 D37 D32 D39 D11 D13 1 0.22391 0.21882 0.21660 -0.19165 -0.15938 RFO step: Lambda0=6.951016933D-05 Lambda=-4.37943107D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08261604 RMS(Int)= 0.00506698 Iteration 2 RMS(Cart)= 0.00560626 RMS(Int)= 0.00051398 Iteration 3 RMS(Cart)= 0.00003918 RMS(Int)= 0.00051268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26618 -0.00060 0.00000 0.05188 0.05188 3.31806 R2 2.06676 -0.00033 0.00000 -0.00285 -0.00285 2.06391 R3 2.05303 0.00025 0.00000 -0.00130 -0.00130 2.05173 R4 2.06278 -0.00022 0.00000 0.00002 0.00002 2.06279 R5 2.69798 -0.00162 0.00000 -0.02487 -0.02487 2.67311 R6 2.81798 -0.00041 0.00000 0.00899 0.00899 2.82698 R7 2.81515 -0.00041 0.00000 0.00682 0.00682 2.82196 R8 2.87106 0.00029 0.00000 -0.00617 -0.00617 2.86489 R9 2.60632 -0.00110 0.00000 -0.01862 -0.01862 2.58770 R10 2.06747 -0.00011 0.00000 -0.00035 -0.00035 2.06713 R11 2.06772 0.00003 0.00000 0.00003 0.00003 2.06775 R12 2.05868 -0.00022 0.00000 -0.00238 -0.00238 2.05630 R13 2.06287 -0.00004 0.00000 0.00075 0.00075 2.06362 R14 2.05890 0.00005 0.00000 -0.00117 -0.00117 2.05773 R15 2.08028 0.00008 0.00000 -0.00259 -0.00259 2.07768 R16 2.06609 0.00019 0.00000 0.00064 0.00064 2.06673 R17 2.07941 -0.00018 0.00000 -0.00313 -0.00313 2.07628 R18 2.05754 -0.00028 0.00000 -0.00188 -0.00188 2.05566 R19 1.83749 -0.00023 0.00000 -0.00031 -0.00031 1.83718 A1 2.09986 -0.00165 0.00000 -0.00085 -0.00139 2.09847 A2 1.89330 0.00028 0.00000 0.02823 0.02784 1.92114 A3 1.68890 0.00037 0.00000 -0.05213 -0.05220 1.63670 A4 1.92903 0.00057 0.00000 0.02291 0.02225 1.95128 A5 1.85905 0.00086 0.00000 0.00549 0.00509 1.86414 A6 1.98410 -0.00051 0.00000 -0.01601 -0.01565 1.96844 A7 2.08737 -0.00109 0.00000 -0.00559 -0.00559 2.08177 A8 2.14053 0.00088 0.00000 0.01442 0.01442 2.15495 A9 2.04954 0.00028 0.00000 -0.00883 -0.00883 2.04071 A10 1.41461 -0.00060 0.00000 -0.08175 -0.08101 1.33360 A11 1.89365 0.00051 0.00000 -0.01256 -0.01076 1.88289 A12 1.93465 -0.00026 0.00000 -0.00345 -0.00402 1.93063 A13 2.15515 0.00088 0.00000 0.04090 0.03840 2.19354 A14 1.97953 -0.00084 0.00000 -0.00256 -0.00454 1.97499 A15 1.98866 0.00012 0.00000 0.01869 0.01747 2.00613 A16 1.89256 -0.00036 0.00000 -0.01054 -0.01053 1.88203 A17 1.90801 0.00024 0.00000 0.00671 0.00668 1.91469 A18 1.97587 0.00043 0.00000 0.00753 0.00751 1.98338 A19 1.89681 0.00001 0.00000 -0.00077 -0.00075 1.89606 A20 1.90198 -0.00006 0.00000 -0.00282 -0.00281 1.89917 A21 1.88730 -0.00027 0.00000 -0.00032 -0.00038 1.88693 A22 1.95307 0.00013 0.00000 -0.00487 -0.00487 1.94820 A23 1.96912 0.00010 0.00000 0.00474 0.00471 1.97384 A24 1.83845 -0.00004 0.00000 0.00394 0.00391 1.84236 A25 1.94264 -0.00007 0.00000 -0.00714 -0.00715 1.93549 A26 1.88525 -0.00009 0.00000 -0.00587 -0.00588 1.87937 A27 1.86824 -0.00004 0.00000 0.01014 0.01009 1.87833 A28 1.93659 0.00019 0.00000 0.00069 0.00069 1.93728 A29 1.84706 -0.00064 0.00000 -0.00430 -0.00430 1.84276 A30 1.99974 0.00038 0.00000 0.00592 0.00592 2.00566 A31 1.86307 0.00015 0.00000 0.00533 0.00533 1.86840 A32 1.92307 -0.00023 0.00000 -0.00640 -0.00640 1.91667 A33 1.88709 0.00010 0.00000 -0.00106 -0.00105 1.88603 A34 1.90894 -0.00027 0.00000 0.00045 0.00045 1.90938 D1 -0.55859 0.00091 0.00000 -0.18456 -0.18423 -0.74282 D2 -2.69531 0.00014 0.00000 -0.20316 -0.20370 -2.89902 D3 1.39183 -0.00019 0.00000 -0.21562 -0.21550 1.17632 D4 1.68556 0.00056 0.00000 -0.12317 -0.12255 1.56300 D5 -0.45117 -0.00021 0.00000 -0.14176 -0.14203 -0.59320 D6 -2.64721 -0.00054 0.00000 -0.15423 -0.15383 -2.80104 D7 -2.54197 0.00024 0.00000 -0.15496 -0.15482 -2.69679 D8 1.60449 -0.00053 0.00000 -0.17355 -0.17429 1.43020 D9 -0.59155 -0.00086 0.00000 -0.18602 -0.18609 -0.77765 D10 1.73023 -0.00024 0.00000 0.02639 0.02724 1.75747 D11 -2.69740 0.00001 0.00000 -0.04003 -0.04051 -2.73791 D12 -0.17094 0.00026 0.00000 0.06312 0.06275 -0.10819 D13 -1.52942 0.00052 0.00000 0.02571 0.02656 -1.50286 D14 0.32613 0.00077 0.00000 -0.04071 -0.04119 0.28494 D15 2.85259 0.00102 0.00000 0.06245 0.06207 2.91466 D16 -2.66422 0.00035 0.00000 0.08050 0.08050 -2.58372 D17 -0.45734 0.00044 0.00000 0.07067 0.07066 -0.38668 D18 1.57476 0.00042 0.00000 0.08768 0.08771 1.66247 D19 0.58935 -0.00042 0.00000 0.07958 0.07958 0.66893 D20 2.79623 -0.00032 0.00000 0.06976 0.06974 2.86597 D21 -1.45485 -0.00035 0.00000 0.08677 0.08679 -1.36806 D22 2.39422 -0.00021 0.00000 0.02722 0.02722 2.42144 D23 -1.87445 -0.00029 0.00000 0.03144 0.03144 -1.84300 D24 0.20290 -0.00037 0.00000 0.03062 0.03062 0.23352 D25 -0.86302 0.00045 0.00000 0.02672 0.02672 -0.83630 D26 1.15149 0.00037 0.00000 0.03094 0.03094 1.18243 D27 -3.05434 0.00029 0.00000 0.03012 0.03011 -3.02423 D28 3.07743 -0.00011 0.00000 -0.03672 -0.03687 3.04056 D29 -1.14043 -0.00017 0.00000 -0.03993 -0.04011 -1.18054 D30 0.96462 -0.00006 0.00000 -0.03063 -0.03076 0.93386 D31 1.48202 -0.00001 0.00000 0.05946 0.06010 1.54212 D32 -2.73585 -0.00007 0.00000 0.05625 0.05687 -2.67898 D33 -0.63080 0.00004 0.00000 0.06555 0.06621 -0.56458 D34 -1.04160 0.00003 0.00000 -0.03763 -0.03811 -1.07972 D35 1.02372 -0.00003 0.00000 -0.04085 -0.04135 0.98237 D36 3.12877 0.00007 0.00000 -0.03154 -0.03200 3.09677 D37 1.55216 0.00038 0.00000 0.07100 0.07110 1.62326 D38 3.10650 -0.00073 0.00000 -0.02560 -0.02481 3.08168 D39 -0.58972 -0.00018 0.00000 0.07645 0.07556 -0.51416 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.338232 0.001800 NO RMS Displacement 0.082954 0.001200 NO Predicted change in Energy=-2.645379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057893 0.026666 0.056460 2 6 0 0.013524 -0.003632 2.033999 3 6 0 1.206719 -0.000571 1.274244 4 6 0 2.103452 1.199366 1.041043 5 1 0 2.827604 1.240556 1.859869 6 1 0 2.647012 1.076252 0.099410 7 1 0 1.565770 2.144509 1.000200 8 1 0 -0.940606 -0.607100 0.166022 9 1 0 -0.324632 1.052003 -0.180905 10 1 0 0.569104 -0.434949 -0.708615 11 6 0 -0.482516 -1.291248 2.611861 12 1 0 -1.573019 -1.315172 2.664234 13 1 0 -0.099311 -2.168195 2.092405 14 1 0 -0.098064 -1.319902 3.641517 15 6 0 -0.717834 1.238632 2.423736 16 1 0 -1.798495 1.105905 2.320478 17 1 0 -0.511291 1.379348 3.493656 18 1 0 -0.404951 2.138469 1.898643 19 8 0 1.849013 -1.209942 1.275425 20 1 0 2.628286 -1.162273 0.696095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.979061 0.000000 3 C 1.755842 1.414550 0.000000 4 C 2.648781 2.607866 1.516035 0.000000 5 H 3.612743 3.081781 2.123823 1.093878 0.000000 6 H 2.901721 3.441518 2.148075 1.094206 1.777309 7 H 2.830581 2.844770 2.192119 1.088147 1.774369 8 H 1.092174 2.182631 2.491392 3.646268 4.525744 9 H 1.085730 2.476795 2.360170 2.722216 3.759907 10 H 1.091583 2.831367 2.127667 2.843679 3.808576 11 C 2.906419 1.495973 2.511689 3.918910 4.234669 12 H 3.301003 2.152778 3.374491 4.740684 5.152110 13 H 2.994028 2.168289 2.659642 4.159086 4.498944 14 H 3.829816 2.080656 3.007835 4.237434 4.276651 15 C 2.740142 1.493318 2.561417 3.142139 3.589997 16 H 3.052905 2.143957 3.369006 4.107417 4.650923 17 H 3.721510 2.078139 3.127542 3.589510 3.719777 18 H 2.823792 2.186787 2.750063 2.812379 3.355170 19 O 2.579024 2.323713 1.369351 2.434017 2.702620 20 H 3.006371 3.157438 1.924750 2.443722 2.677253 6 7 8 9 10 6 H 0.000000 7 H 1.766828 0.000000 8 H 3.963472 3.814332 0.000000 9 H 2.984933 2.482377 1.803443 0.000000 10 H 2.693386 3.250691 1.753240 1.813359 0.000000 11 C 4.659550 4.312464 2.580704 3.649013 3.586741 12 H 5.486883 4.958870 2.672522 3.905996 4.091405 13 H 4.694758 4.750244 2.618348 3.948213 3.361047 14 H 5.081684 4.663372 3.646509 4.504240 4.489087 15 C 4.092804 2.839351 2.924658 2.640756 3.777394 16 H 4.969562 3.760333 2.883061 2.903806 4.141879 17 H 4.646251 3.334213 3.899158 3.693832 4.702979 18 H 3.698651 2.165867 3.290449 2.347632 3.790654 19 O 2.691931 3.377620 3.062053 3.458616 2.484994 20 H 2.316760 3.486578 3.650504 3.793661 2.596620 11 12 13 14 15 11 C 0.000000 12 H 1.092022 0.000000 13 H 1.088906 1.796233 0.000000 14 H 1.099462 1.769350 1.766168 0.000000 15 C 2.547755 2.703903 3.478336 2.900552 0.000000 16 H 2.750099 2.455732 3.695805 3.243632 1.093666 17 H 2.812556 3.012581 3.836442 2.734697 1.098722 18 H 3.503948 3.725338 4.321842 3.884858 1.087808 19 O 2.688624 3.694614 2.319844 3.066201 3.728651 20 H 3.655664 4.641973 3.225112 4.016633 4.466050 16 17 18 19 20 16 H 0.000000 17 H 1.762956 0.000000 18 H 1.784964 1.769644 0.000000 19 O 4.445177 4.146807 4.084191 0.000000 20 H 5.232555 4.913565 4.641287 0.972194 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234179 0.209106 1.543390 2 6 0 0.734370 0.045231 -0.174673 3 6 0 -0.671778 -0.101608 -0.128420 4 6 0 -1.684490 0.946057 -0.546956 5 1 0 -1.878272 0.816520 -1.615711 6 1 0 -2.620336 0.793424 -0.000894 7 1 0 -1.353277 1.967639 -0.371648 8 1 0 0.640511 -0.275911 1.982162 9 1 0 -0.243421 1.277085 1.738695 10 1 0 -1.112119 -0.301414 1.943570 11 6 0 1.595717 -1.176150 -0.239815 12 1 0 2.550144 -1.023050 0.268260 13 1 0 1.097380 -2.070477 0.131068 14 1 0 1.806978 -1.331438 -1.307557 15 6 0 1.420614 1.364613 -0.309943 16 1 0 2.297882 1.418611 0.340896 17 1 0 1.785062 1.402905 -1.345752 18 1 0 0.784403 2.231231 -0.144005 19 8 0 -1.083331 -1.398091 -0.286153 20 1 0 -2.049807 -1.443895 -0.191357 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1607378 2.3834722 1.9038775 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.8283682782 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.234179 0.209106 1.543390 2 C 2 1.9255 1.100 0.734370 0.045231 -0.174673 3 C 3 1.9255 1.100 -0.671778 -0.101608 -0.128420 4 C 4 1.9255 1.100 -1.684490 0.946057 -0.546956 5 H 5 1.4430 1.100 -1.878272 0.816520 -1.615711 6 H 6 1.4430 1.100 -2.620336 0.793424 -0.000894 7 H 7 1.4430 1.100 -1.353277 1.967639 -0.371648 8 H 8 1.4430 1.100 0.640511 -0.275911 1.982162 9 H 9 1.4430 1.100 -0.243421 1.277085 1.738695 10 H 10 1.4430 1.100 -1.112119 -0.301414 1.943570 11 C 11 1.9255 1.100 1.595717 -1.176150 -0.239815 12 H 12 1.4430 1.100 2.550144 -1.023050 0.268260 13 H 13 1.4430 1.100 1.097380 -2.070477 0.131068 14 H 14 1.4430 1.100 1.806978 -1.331438 -1.307557 15 C 15 1.9255 1.100 1.420614 1.364613 -0.309943 16 H 16 1.4430 1.100 2.297882 1.418611 0.340896 17 H 17 1.4430 1.100 1.785062 1.402905 -1.345752 18 H 18 1.4430 1.100 0.784403 2.231231 -0.144005 19 O 19 1.7500 1.100 -1.083331 -1.398091 -0.286153 20 H 20 1.4430 1.100 -2.049807 -1.443895 -0.191357 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 1.90D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999660 0.017635 -0.019193 -0.000726 Ang= 2.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1355 1315. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1329 402. Error on total polarization charges = 0.00576 SCF Done: E(RB3LYP) = -311.473231240 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0098 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 -0.003794913 -0.003153164 -0.003800645 2 6 -0.003839623 0.001081996 -0.002268865 3 6 0.004311944 -0.000042344 0.002376626 4 6 -0.000131383 -0.000821635 0.000788297 5 1 0.000228409 0.000132619 0.000192029 6 1 -0.000086188 -0.000232152 0.000018079 7 1 -0.001111993 0.000372665 0.000396806 8 1 -0.000012730 0.000545603 -0.000673471 9 1 0.000519955 -0.000194573 -0.000837270 10 1 0.000353008 0.000009287 0.000183722 11 6 -0.000742907 -0.000292077 0.001244365 12 1 -0.000179566 0.000325834 0.000044885 13 1 -0.000145077 0.000380024 0.000064176 14 1 -0.000052564 -0.000469168 0.000170945 15 6 0.000910266 0.000283376 0.004484322 16 1 0.000541703 -0.000317872 -0.000388303 17 1 -0.000728966 0.001049434 0.000478348 18 1 0.001004679 0.000400618 -0.000374032 19 8 0.002348040 0.001721546 -0.001895986 20 1 0.000607907 -0.000780016 -0.000204027 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484322 RMS 0.001469697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005626196 RMS 0.001359630 Search for a saddle point. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01183 0.00044 0.00373 0.00733 0.00884 Eigenvalues --- 0.01781 0.02708 0.02765 0.04451 0.05257 Eigenvalues --- 0.05529 0.05962 0.06502 0.06846 0.06967 Eigenvalues --- 0.07942 0.07993 0.10971 0.12933 0.15362 Eigenvalues --- 0.15952 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16028 0.16064 Eigenvalues --- 0.16118 0.16277 0.17482 0.20559 0.24998 Eigenvalues --- 0.25183 0.30314 0.33512 0.33629 0.33661 Eigenvalues --- 0.34020 0.34351 0.34357 0.34391 0.34472 Eigenvalues --- 0.34497 0.34644 0.34867 0.34896 0.35027 Eigenvalues --- 0.35133 0.41046 0.48359 0.52942 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D39 1 -0.38905 0.28696 -0.26221 0.24477 0.24305 D37 D31 D32 D11 D19 1 0.23261 0.22578 0.22385 -0.21122 0.20263 RFO step: Lambda0=2.055490656D-04 Lambda=-1.22753129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04602107 RMS(Int)= 0.00068681 Iteration 2 RMS(Cart)= 0.00101678 RMS(Int)= 0.00024988 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00024988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31806 0.00563 0.00000 -0.02539 -0.02539 3.29268 R2 2.06391 -0.00038 0.00000 -0.00031 -0.00031 2.06360 R3 2.05173 -0.00013 0.00000 0.00090 0.00090 2.05263 R4 2.06279 0.00007 0.00000 0.00049 0.00049 2.06328 R5 2.67311 0.00457 0.00000 0.01922 0.01922 2.69233 R6 2.82698 0.00101 0.00000 -0.00609 -0.00609 2.82089 R7 2.82196 0.00142 0.00000 -0.00462 -0.00462 2.81734 R8 2.86489 -0.00130 0.00000 0.00285 0.00285 2.86774 R9 2.58770 0.00055 0.00000 0.01182 0.01182 2.59952 R10 2.06713 0.00030 0.00000 0.00048 0.00048 2.06761 R11 2.06775 -0.00004 0.00000 -0.00010 -0.00010 2.06765 R12 2.05630 0.00086 0.00000 0.00235 0.00235 2.05865 R13 2.06362 0.00017 0.00000 -0.00011 -0.00011 2.06351 R14 2.05773 -0.00038 0.00000 -0.00008 -0.00008 2.05766 R15 2.07768 0.00015 0.00000 0.00235 0.00235 2.08003 R16 2.06673 -0.00046 0.00000 -0.00039 -0.00039 2.06634 R17 2.07628 0.00046 0.00000 0.00238 0.00238 2.07866 R18 2.05566 0.00080 0.00000 0.00166 0.00166 2.05732 R19 1.83718 0.00057 0.00000 0.00026 0.00026 1.83745 A1 2.09847 0.00130 0.00000 -0.01556 -0.01560 2.08287 A2 1.92114 0.00013 0.00000 0.00076 0.00066 1.92180 A3 1.63670 -0.00087 0.00000 0.02224 0.02228 1.65898 A4 1.95128 -0.00049 0.00000 -0.00289 -0.00301 1.94828 A5 1.86414 0.00005 0.00000 0.00350 0.00364 1.86777 A6 1.96844 -0.00024 0.00000 -0.00408 -0.00415 1.96429 A7 2.08177 0.00338 0.00000 0.00828 0.00828 2.09005 A8 2.15495 -0.00226 0.00000 -0.01058 -0.01059 2.14436 A9 2.04071 -0.00121 0.00000 0.00288 0.00287 2.04359 A10 1.33360 0.00210 0.00000 0.06191 0.06230 1.39590 A11 1.88289 0.00036 0.00000 0.00415 0.00507 1.88796 A12 1.93063 -0.00159 0.00000 -0.00760 -0.00810 1.92253 A13 2.19354 -0.00300 0.00000 -0.02750 -0.02863 2.16491 A14 1.97499 0.00239 0.00000 0.00852 0.00799 1.98298 A15 2.00613 0.00009 0.00000 -0.00943 -0.00991 1.99623 A16 1.88203 0.00041 0.00000 0.00622 0.00622 1.88826 A17 1.91469 -0.00009 0.00000 -0.00288 -0.00289 1.91179 A18 1.98338 -0.00124 0.00000 -0.00655 -0.00655 1.97683 A19 1.89606 0.00003 0.00000 0.00096 0.00097 1.89702 A20 1.89917 0.00026 0.00000 0.00104 0.00105 1.90022 A21 1.88693 0.00067 0.00000 0.00149 0.00146 1.88839 A22 1.94820 -0.00050 0.00000 0.00143 0.00143 1.94963 A23 1.97384 -0.00019 0.00000 -0.00239 -0.00240 1.97144 A24 1.84236 0.00081 0.00000 -0.00059 -0.00060 1.84176 A25 1.93549 0.00024 0.00000 0.00522 0.00522 1.94071 A26 1.87937 -0.00012 0.00000 0.00117 0.00117 1.88054 A27 1.87833 -0.00020 0.00000 -0.00531 -0.00532 1.87301 A28 1.93728 -0.00076 0.00000 -0.00230 -0.00230 1.93498 A29 1.84276 0.00221 0.00000 0.00632 0.00632 1.84908 A30 2.00566 -0.00118 0.00000 -0.00548 -0.00548 2.00018 A31 1.86840 -0.00033 0.00000 -0.00296 -0.00295 1.86545 A32 1.91667 0.00068 0.00000 0.00450 0.00450 1.92117 A33 1.88603 -0.00051 0.00000 0.00008 0.00009 1.88613 A34 1.90938 0.00152 0.00000 0.00354 0.00354 1.91293 D1 -0.74282 -0.00212 0.00000 0.02295 0.02322 -0.71960 D2 -2.89902 0.00059 0.00000 0.03819 0.03784 -2.86118 D3 1.17632 0.00130 0.00000 0.05238 0.05227 1.22859 D4 1.56300 -0.00139 0.00000 0.00347 0.00381 1.56681 D5 -0.59320 0.00132 0.00000 0.01872 0.01843 -0.57476 D6 -2.80104 0.00202 0.00000 0.03290 0.03286 -2.76818 D7 -2.69679 -0.00200 0.00000 0.00896 0.00935 -2.68744 D8 1.43020 0.00071 0.00000 0.02420 0.02397 1.45417 D9 -0.77765 0.00141 0.00000 0.03838 0.03840 -0.73925 D10 1.75747 -0.00210 0.00000 -0.03467 -0.03408 1.72339 D11 -2.73791 0.00004 0.00000 0.01513 0.01486 -2.72305 D12 -0.10819 -0.00086 0.00000 -0.04843 -0.04872 -0.15691 D13 -1.50286 -0.00308 0.00000 -0.02845 -0.02788 -1.53074 D14 0.28494 -0.00094 0.00000 0.02135 0.02106 0.30601 D15 2.91466 -0.00184 0.00000 -0.04221 -0.04251 2.87215 D16 -2.58372 -0.00052 0.00000 -0.01807 -0.01805 -2.60177 D17 -0.38668 -0.00076 0.00000 -0.01177 -0.01175 -0.39844 D18 1.66247 -0.00060 0.00000 -0.01985 -0.01983 1.64264 D19 0.66893 0.00049 0.00000 -0.02294 -0.02296 0.64597 D20 2.86597 0.00026 0.00000 -0.01664 -0.01667 2.84930 D21 -1.36806 0.00042 0.00000 -0.02472 -0.02474 -1.39280 D22 2.42144 -0.00033 0.00000 -0.02556 -0.02554 2.39590 D23 -1.84300 0.00014 0.00000 -0.02664 -0.02663 -1.86963 D24 0.23352 0.00033 0.00000 -0.02537 -0.02536 0.20816 D25 -0.83630 -0.00100 0.00000 -0.01910 -0.01911 -0.85542 D26 1.18243 -0.00053 0.00000 -0.02019 -0.02020 1.16223 D27 -3.02423 -0.00034 0.00000 -0.01892 -0.01894 -3.04316 D28 3.04056 0.00119 0.00000 0.02772 0.02766 3.06821 D29 -1.18054 0.00141 0.00000 0.03087 0.03080 -1.14974 D30 0.93386 0.00136 0.00000 0.02621 0.02616 0.96002 D31 1.54212 -0.00090 0.00000 -0.04576 -0.04543 1.49669 D32 -2.67898 -0.00068 0.00000 -0.04261 -0.04228 -2.72126 D33 -0.56458 -0.00073 0.00000 -0.04727 -0.04692 -0.61151 D34 -1.07972 -0.00054 0.00000 0.01438 0.01411 -1.06561 D35 0.98237 -0.00032 0.00000 0.01753 0.01725 0.99962 D36 3.09677 -0.00037 0.00000 0.01287 0.01261 3.10938 D37 1.62326 -0.00112 0.00000 -0.04871 -0.04859 1.57467 D38 3.08168 0.00144 0.00000 0.02153 0.02194 3.10362 D39 -0.51416 -0.00041 0.00000 -0.04122 -0.04175 -0.55591 Item Value Threshold Converged? Maximum Force 0.005626 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.163561 0.001800 NO RMS Displacement 0.045951 0.001200 NO Predicted change in Energy=-5.237309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026732 -0.004975 -0.000872 2 6 0 0.001768 -0.003565 2.048782 3 6 0 1.183377 -0.003277 1.252771 4 6 0 2.071713 1.210501 1.051436 5 1 0 2.784043 1.253744 1.880796 6 1 0 2.628952 1.104954 0.115744 7 1 0 1.517626 2.147692 1.013550 8 1 0 -0.913000 -0.632930 0.111791 9 1 0 -0.289754 1.014628 -0.267457 10 1 0 0.610018 -0.482170 -0.748505 11 6 0 -0.501624 -1.284456 2.626896 12 1 0 -1.589322 -1.284114 2.723310 13 1 0 -0.154955 -2.161364 2.082394 14 1 0 -0.074996 -1.338158 3.640135 15 6 0 -0.698074 1.247511 2.458335 16 1 0 -1.781385 1.138837 2.356928 17 1 0 -0.488683 1.373644 3.530811 18 1 0 -0.362459 2.144709 1.940997 19 8 0 1.855752 -1.203308 1.264076 20 1 0 2.629608 -1.149181 0.677858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.049853 0.000000 3 C 1.742409 1.424722 0.000000 4 C 2.643521 2.598717 1.517542 0.000000 5 H 3.609087 3.057794 2.129941 1.094131 0.000000 6 H 2.880660 3.444931 2.147253 1.094155 1.778089 7 H 2.836912 2.827974 2.189890 1.089392 1.776252 8 H 1.092012 2.232674 2.468419 3.631760 4.511878 9 H 1.086205 2.546894 2.348902 2.711895 3.757712 10 H 1.091843 2.902387 2.136162 2.870797 3.827925 11 C 2.961040 1.492749 2.523661 3.915220 4.218380 12 H 3.391025 2.150897 3.389821 4.735128 5.126098 13 H 3.001075 2.163744 2.671469 4.170180 4.510135 14 H 3.877710 2.078325 3.010800 4.219643 4.241148 15 C 2.840268 1.490874 2.560803 3.106840 3.529693 16 H 3.153781 2.140016 3.363539 4.068882 4.591627 17 H 3.819264 2.081744 3.143432 3.567849 3.667106 18 H 2.916284 2.181596 2.734430 2.754861 3.270768 19 O 2.565120 2.343588 1.375606 2.432762 2.697995 20 H 2.970862 3.177643 1.932668 2.453346 2.691646 6 7 8 9 10 6 H 0.000000 7 H 1.768730 0.000000 8 H 3.945337 3.801706 0.000000 9 H 2.945140 2.488259 1.801864 0.000000 10 H 2.709610 3.293139 1.755683 1.811464 0.000000 11 C 4.670725 4.296498 2.630488 3.702426 3.643178 12 H 5.504624 4.934946 2.775154 3.989709 4.187327 13 H 4.720878 4.744251 2.606534 3.953088 3.379181 14 H 5.069661 4.646132 3.694429 4.566290 4.523507 15 C 4.071506 2.794111 3.014717 2.766027 3.871269 16 H 4.947234 3.702151 2.988961 3.021223 4.241484 17 H 4.631904 3.310745 3.986989 3.820381 4.792050 18 H 3.655295 2.096399 3.371108 2.481862 3.883250 19 O 2.691575 3.377321 3.052717 3.445002 2.474344 20 H 2.323165 3.495506 3.624503 3.754780 2.560891 11 12 13 14 15 11 C 0.000000 12 H 1.091963 0.000000 13 H 1.088866 1.799374 0.000000 14 H 1.100703 1.771065 1.763694 0.000000 15 C 2.545165 2.696972 3.472281 2.910423 0.000000 16 H 2.753729 2.458011 3.689440 3.270151 1.093460 17 H 2.807620 2.987833 3.834784 2.745353 1.099981 18 H 3.499857 3.724786 4.313388 3.885880 1.088687 19 O 2.724167 3.742249 2.372859 3.064577 3.735612 20 H 3.690753 4.690570 3.278876 4.015679 4.470760 16 17 18 19 20 16 H 0.000000 17 H 1.761878 0.000000 18 H 1.788330 1.771435 0.000000 19 O 4.461921 4.156339 4.072825 0.000000 20 H 5.245108 4.922167 4.625765 0.972334 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339691 0.117365 1.573454 2 6 0 0.756758 0.050552 -0.157220 3 6 0 -0.660256 -0.094149 -0.126102 4 6 0 -1.634133 0.984996 -0.561925 5 1 0 -1.777247 0.899413 -1.643275 6 1 0 -2.597691 0.829748 -0.067324 7 1 0 -1.291403 1.992835 -0.330470 8 1 0 0.523366 -0.379856 2.021107 9 1 0 -0.372365 1.172026 1.831259 10 1 0 -1.228067 -0.422800 1.906819 11 6 0 1.623631 -1.162105 -0.236540 12 1 0 2.580162 -1.008400 0.267253 13 1 0 1.128710 -2.062280 0.124524 14 1 0 1.828471 -1.308253 -1.308095 15 6 0 1.432676 1.375821 -0.254694 16 1 0 2.288721 1.427254 0.423684 17 1 0 1.831801 1.436932 -1.277887 18 1 0 0.778156 2.231183 -0.095948 19 8 0 -1.088605 -1.378144 -0.371392 20 1 0 -2.057685 -1.417530 -0.302345 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1248350 2.3535085 1.9010819 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.6060679387 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.339691 0.117365 1.573454 2 C 2 1.9255 1.100 0.756758 0.050552 -0.157220 3 C 3 1.9255 1.100 -0.660256 -0.094149 -0.126102 4 C 4 1.9255 1.100 -1.634133 0.984996 -0.561925 5 H 5 1.4430 1.100 -1.777247 0.899413 -1.643275 6 H 6 1.4430 1.100 -2.597691 0.829748 -0.067324 7 H 7 1.4430 1.100 -1.291403 1.992835 -0.330470 8 H 8 1.4430 1.100 0.523366 -0.379856 2.021107 9 H 9 1.4430 1.100 -0.372365 1.172026 1.831259 10 H 10 1.4430 1.100 -1.228067 -0.422800 1.906819 11 C 11 1.9255 1.100 1.623631 -1.162105 -0.236540 12 H 12 1.4430 1.100 2.580162 -1.008400 0.267253 13 H 13 1.4430 1.100 1.128710 -2.062280 0.124524 14 H 14 1.4430 1.100 1.828471 -1.308253 -1.308095 15 C 15 1.9255 1.100 1.432676 1.375821 -0.254694 16 H 16 1.4430 1.100 2.288721 1.427254 0.423684 17 H 17 1.4430 1.100 1.831801 1.436932 -1.277887 18 H 18 1.4430 1.100 0.778156 2.231183 -0.095948 19 O 19 1.7500 1.100 -1.088605 -1.378144 -0.371392 20 H 20 1.4430 1.100 -2.057685 -1.417530 -0.302345 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.00D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999685 -0.019062 0.016288 0.001383 Ang= -2.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1359 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1344 416. Error on total polarization charges = 0.00577 SCF Done: E(RB3LYP) = -311.473670778 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0099 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 -0.000402172 -0.001189177 -0.000650661 2 6 0.001941248 -0.000360193 0.001434200 3 6 -0.000812330 -0.000116889 -0.000677237 4 6 -0.000032806 0.000127522 0.000606829 5 1 -0.000002512 0.000039626 -0.000012254 6 1 0.000084437 0.000054713 0.000098956 7 1 0.000185692 -0.000042863 -0.000097142 8 1 0.000037891 0.000454641 0.000708610 9 1 0.000093486 0.000343941 0.000056866 10 1 0.000056997 0.000334279 -0.000114155 11 6 0.000204028 0.000167576 -0.000569281 12 1 -0.000008025 0.000031486 0.000125478 13 1 0.000052306 -0.000082417 -0.000107399 14 1 -0.000059929 0.000002888 -0.000013468 15 6 -0.000389945 -0.000014689 -0.001159164 16 1 -0.000046270 0.000106829 -0.000003028 17 1 0.000027792 -0.000202513 -0.000152076 18 1 -0.000030084 -0.000068543 0.000084806 19 8 -0.000599853 0.000271815 0.000639317 20 1 -0.000299951 0.000141967 -0.000199195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941248 RMS 0.000474745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603193 RMS 0.000304019 Search for a saddle point. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01122 -0.00031 0.00381 0.00715 0.00825 Eigenvalues --- 0.01771 0.02703 0.02968 0.04495 0.05422 Eigenvalues --- 0.05690 0.05963 0.06496 0.06865 0.07006 Eigenvalues --- 0.07944 0.07988 0.11219 0.13014 0.15299 Eigenvalues --- 0.15933 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16052 0.16080 Eigenvalues --- 0.16161 0.16338 0.17509 0.20694 0.25064 Eigenvalues --- 0.25339 0.30328 0.33513 0.33635 0.33661 Eigenvalues --- 0.34068 0.34352 0.34359 0.34390 0.34473 Eigenvalues --- 0.34500 0.34644 0.34871 0.34901 0.35031 Eigenvalues --- 0.35144 0.41582 0.48391 0.52946 Eigenvectors required to have negative eigenvalues: D14 A10 R1 D39 D33 1 -0.37667 -0.27557 0.27127 0.25076 0.24586 D37 D31 D32 D11 D19 1 0.23061 0.22658 0.22521 -0.19917 0.18218 RFO step: Lambda0=3.242477305D-05 Lambda=-4.42665115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08072086 RMS(Int)= 0.01440076 Iteration 2 RMS(Cart)= 0.01625582 RMS(Int)= 0.00041273 Iteration 3 RMS(Cart)= 0.00037241 RMS(Int)= 0.00020231 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29268 0.00015 0.00000 0.04827 0.04827 3.34094 R2 2.06360 -0.00022 0.00000 0.00211 0.00211 2.06571 R3 2.05263 0.00029 0.00000 0.00085 0.00085 2.05347 R4 2.06328 -0.00004 0.00000 -0.00334 -0.00334 2.05995 R5 2.69233 -0.00160 0.00000 -0.01936 -0.01936 2.67298 R6 2.82089 -0.00038 0.00000 0.00665 0.00665 2.82753 R7 2.81734 -0.00028 0.00000 0.00732 0.00732 2.82466 R8 2.86774 0.00020 0.00000 -0.00371 -0.00371 2.86403 R9 2.59952 -0.00080 0.00000 -0.01341 -0.01341 2.58611 R10 2.06761 -0.00001 0.00000 -0.00015 -0.00015 2.06746 R11 2.06765 -0.00005 0.00000 0.00015 0.00015 2.06781 R12 2.05865 -0.00013 0.00000 -0.00179 -0.00179 2.05686 R13 2.06351 0.00002 0.00000 -0.00022 -0.00022 2.06329 R14 2.05766 0.00014 0.00000 0.00144 0.00144 2.05910 R15 2.08003 -0.00004 0.00000 -0.00270 -0.00270 2.07733 R16 2.06634 0.00003 0.00000 -0.00077 -0.00077 2.06557 R17 2.07866 -0.00016 0.00000 -0.00221 -0.00221 2.07645 R18 2.05732 -0.00011 0.00000 -0.00046 -0.00046 2.05686 R19 1.83745 -0.00011 0.00000 0.00025 0.00025 1.83770 A1 2.08287 -0.00068 0.00000 0.05462 0.05459 2.13746 A2 1.92180 -0.00024 0.00000 -0.05749 -0.05712 1.86468 A3 1.65898 0.00029 0.00000 0.00849 0.00790 1.66688 A4 1.94828 0.00033 0.00000 -0.02508 -0.02458 1.92370 A5 1.86777 0.00041 0.00000 0.00687 0.00585 1.87362 A6 1.96429 -0.00008 0.00000 0.02368 0.02373 1.98802 A7 2.09005 -0.00047 0.00000 -0.00893 -0.00904 2.08101 A8 2.14436 -0.00007 0.00000 0.00300 0.00286 2.14722 A9 2.04359 0.00058 0.00000 0.00310 0.00297 2.04655 A10 1.39590 -0.00041 0.00000 -0.07225 -0.07204 1.32386 A11 1.88796 0.00042 0.00000 0.01328 0.01358 1.90154 A12 1.92253 -0.00001 0.00000 0.01052 0.01017 1.93270 A13 2.16491 0.00022 0.00000 0.01744 0.01694 2.18185 A14 1.98298 -0.00032 0.00000 0.00259 0.00227 1.98525 A15 1.99623 0.00005 0.00000 0.00529 0.00481 2.00104 A16 1.88826 -0.00001 0.00000 -0.00436 -0.00436 1.88390 A17 1.91179 0.00010 0.00000 0.00245 0.00244 1.91424 A18 1.97683 0.00020 0.00000 0.00347 0.00347 1.98029 A19 1.89702 -0.00008 0.00000 -0.00167 -0.00167 1.89536 A20 1.90022 -0.00008 0.00000 -0.00010 -0.00009 1.90013 A21 1.88839 -0.00013 0.00000 0.00002 0.00000 1.88839 A22 1.94963 0.00003 0.00000 -0.00173 -0.00174 1.94788 A23 1.97144 -0.00006 0.00000 -0.00107 -0.00109 1.97036 A24 1.84176 0.00003 0.00000 0.00527 0.00526 1.84703 A25 1.94071 0.00005 0.00000 -0.00571 -0.00573 1.93498 A26 1.88054 -0.00008 0.00000 0.00259 0.00259 1.88313 A27 1.87301 0.00003 0.00000 0.00169 0.00168 1.87469 A28 1.93498 0.00019 0.00000 0.00262 0.00262 1.93759 A29 1.84908 -0.00032 0.00000 -0.00133 -0.00133 1.84775 A30 2.00018 0.00006 0.00000 0.00079 0.00079 2.00097 A31 1.86545 0.00004 0.00000 0.00361 0.00361 1.86906 A32 1.92117 -0.00007 0.00000 -0.00450 -0.00449 1.91667 A33 1.88613 0.00010 0.00000 -0.00088 -0.00088 1.88525 A34 1.91293 -0.00046 0.00000 -0.00353 -0.00353 1.90940 D1 -0.71960 0.00054 0.00000 0.26847 0.26894 -0.45066 D2 -2.86118 0.00042 0.00000 0.27009 0.27042 -2.59075 D3 1.22859 0.00007 0.00000 0.24729 0.24764 1.47623 D4 1.56681 0.00012 0.00000 0.22280 0.22279 1.78960 D5 -0.57476 -0.00000 0.00000 0.22443 0.22428 -0.35049 D6 -2.76818 -0.00035 0.00000 0.20163 0.20150 -2.56669 D7 -2.68744 0.00009 0.00000 0.23667 0.23646 -2.45097 D8 1.45417 -0.00003 0.00000 0.23829 0.23795 1.69212 D9 -0.73925 -0.00038 0.00000 0.21549 0.21517 -0.52407 D10 1.72339 -0.00010 0.00000 0.00641 0.00664 1.73002 D11 -2.72305 0.00014 0.00000 -0.02466 -0.02486 -2.74791 D12 -0.15691 0.00006 0.00000 0.02412 0.02400 -0.13291 D13 -1.53074 0.00032 0.00000 -0.02393 -0.02364 -1.55438 D14 0.30601 0.00056 0.00000 -0.05500 -0.05513 0.25087 D15 2.87215 0.00048 0.00000 -0.00622 -0.00628 2.86587 D16 -2.60177 0.00011 0.00000 -0.05383 -0.05380 -2.65557 D17 -0.39844 0.00016 0.00000 -0.06383 -0.06379 -0.46223 D18 1.64264 0.00018 0.00000 -0.05912 -0.05908 1.58356 D19 0.64597 -0.00025 0.00000 -0.02526 -0.02530 0.62067 D20 2.84930 -0.00021 0.00000 -0.03527 -0.03530 2.81400 D21 -1.39280 -0.00018 0.00000 -0.03055 -0.03059 -1.42339 D22 2.39590 -0.00017 0.00000 0.05240 0.05247 2.44837 D23 -1.86963 -0.00021 0.00000 0.05723 0.05730 -1.81233 D24 0.20816 -0.00027 0.00000 0.05569 0.05576 0.26392 D25 -0.85542 0.00019 0.00000 0.02209 0.02202 -0.83339 D26 1.16223 0.00015 0.00000 0.02692 0.02685 1.18908 D27 -3.04316 0.00008 0.00000 0.02538 0.02531 -3.01785 D28 3.06821 -0.00018 0.00000 -0.05397 -0.05401 3.01420 D29 -1.14974 -0.00023 0.00000 -0.05712 -0.05716 -1.20691 D30 0.96002 -0.00020 0.00000 -0.05303 -0.05306 0.90695 D31 1.49669 -0.00003 0.00000 0.02170 0.02181 1.51850 D32 -2.72126 -0.00008 0.00000 0.01855 0.01865 -2.70261 D33 -0.61151 -0.00005 0.00000 0.02264 0.02276 -0.58875 D34 -1.06561 0.00016 0.00000 -0.02667 -0.02674 -1.09235 D35 0.99962 0.00011 0.00000 -0.02982 -0.02989 0.96972 D36 3.10938 0.00014 0.00000 -0.02573 -0.02579 3.08358 D37 1.57467 0.00023 0.00000 0.03741 0.03750 1.61217 D38 3.10362 -0.00035 0.00000 -0.04003 -0.03992 3.06370 D39 -0.55591 -0.00035 0.00000 0.00816 0.00797 -0.54794 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.400831 0.001800 NO RMS Displacement 0.093037 0.001200 NO Predicted change in Energy=-2.688960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060971 -0.005533 0.046696 2 6 0 0.011425 -0.006767 2.021192 3 6 0 1.211993 0.010183 1.273465 4 6 0 2.086262 1.229624 1.059946 5 1 0 2.783899 1.295386 1.900144 6 1 0 2.661934 1.113187 0.136693 7 1 0 1.524495 2.159648 0.995233 8 1 0 -1.054100 -0.420819 0.236858 9 1 0 -0.144601 1.009127 -0.333151 10 1 0 0.453331 -0.689130 -0.628919 11 6 0 -0.482060 -1.303318 2.581767 12 1 0 -1.568482 -1.306794 2.690419 13 1 0 -0.146480 -2.167674 2.009431 14 1 0 -0.041906 -1.382670 3.585944 15 6 0 -0.707748 1.236279 2.435791 16 1 0 -1.789868 1.112051 2.344444 17 1 0 -0.486997 1.368995 3.503985 18 1 0 -0.394361 2.137882 1.912710 19 8 0 1.886539 -1.180457 1.287042 20 1 0 2.659571 -1.120478 0.700085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.975823 0.000000 3 C 1.767950 1.414478 0.000000 4 C 2.676360 2.599540 1.515577 0.000000 5 H 3.636062 3.065431 2.124938 1.094054 0.000000 6 H 2.945139 3.439598 2.147370 1.094236 1.777029 7 H 2.846301 2.834665 2.189810 1.088446 1.775363 8 H 1.093129 2.119110 2.528932 3.641883 4.521296 9 H 1.086652 2.568913 2.327972 2.639335 3.694004 10 H 1.090076 2.772000 2.164179 3.033208 3.970644 11 C 2.878914 1.496267 2.511325 3.915101 4.228990 12 H 3.309855 2.152682 3.387215 4.738039 5.132162 13 H 2.921386 2.166700 2.670235 4.174721 4.537824 14 H 3.797782 2.084323 2.976552 4.211158 4.242532 15 C 2.769151 1.494747 2.557288 3.114400 3.532989 16 H 3.085082 2.144972 3.372282 4.085113 4.598952 17 H 3.744820 2.083224 3.115792 3.551678 3.643691 18 H 2.861361 2.185395 2.741553 2.775902 3.288054 19 O 2.590695 2.330789 1.368510 2.428983 2.703877 20 H 3.011871 3.162017 1.924224 2.445642 2.700370 6 7 8 9 10 6 H 0.000000 7 H 1.768033 0.000000 8 H 4.021457 3.726002 0.000000 9 H 2.847494 2.423671 1.787972 0.000000 10 H 2.951683 3.449753 1.758951 1.824577 0.000000 11 C 4.658603 4.305285 2.569948 3.736044 3.400101 12 H 5.502203 4.945339 2.658853 4.066066 3.935383 13 H 4.707269 4.748312 2.649017 3.947120 3.083303 14 H 5.043549 4.659765 3.628508 4.592444 4.300154 15 C 4.081147 2.812601 2.775111 2.834744 3.801020 16 H 4.969176 3.728650 2.707945 3.144362 4.137280 17 H 4.617344 3.311355 3.768177 3.869154 4.711793 18 H 3.680378 2.127028 3.129007 2.525937 3.894927 19 O 2.680549 3.372318 3.213611 3.397769 2.442620 20 H 2.303623 3.483495 3.807290 3.669629 2.611476 11 12 13 14 15 11 C 0.000000 12 H 1.091847 0.000000 13 H 1.089630 1.796371 0.000000 14 H 1.099274 1.771484 1.764244 0.000000 15 C 2.553781 2.696835 3.476162 2.936851 0.000000 16 H 2.756935 2.453471 3.683687 3.289427 1.093051 17 H 2.826971 2.998557 3.854564 2.788635 1.098810 18 H 3.506734 3.721449 4.313770 3.913851 1.088445 19 O 2.702160 3.731300 2.372680 3.007448 3.727005 20 H 3.666606 4.676812 3.268780 3.961679 4.461594 16 17 18 19 20 16 H 0.000000 17 H 1.762960 0.000000 18 H 1.784983 1.769725 0.000000 19 O 4.459783 4.128949 4.074966 0.000000 20 H 5.242672 4.894918 4.627513 0.972468 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207954 0.131529 1.567038 2 6 0 0.731063 0.052285 -0.169581 3 6 0 -0.674771 -0.096692 -0.122827 4 6 0 -1.675933 0.974719 -0.505875 5 1 0 -1.853560 0.900378 -1.582851 6 1 0 -2.621248 0.799399 0.016616 7 1 0 -1.341025 1.983877 -0.273176 8 1 0 0.786132 -0.126733 1.941236 9 1 0 -0.451087 1.158791 1.824781 10 1 0 -0.907174 -0.601994 1.968662 11 6 0 1.592334 -1.167445 -0.265931 12 1 0 2.575226 -1.001794 0.179729 13 1 0 1.119756 -2.054386 0.155139 14 1 0 1.735059 -1.349556 -1.340579 15 6 0 1.405610 1.379186 -0.305916 16 1 0 2.297992 1.431744 0.323093 17 1 0 1.742567 1.439053 -1.350071 18 1 0 0.764573 2.236593 -0.109351 19 8 0 -1.100526 -1.379212 -0.338921 20 1 0 -2.065095 -1.423170 -0.223300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1404353 2.3811991 1.9109142 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6165839358 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.207954 0.131529 1.567038 2 C 2 1.9255 1.100 0.731063 0.052285 -0.169581 3 C 3 1.9255 1.100 -0.674771 -0.096692 -0.122827 4 C 4 1.9255 1.100 -1.675933 0.974719 -0.505875 5 H 5 1.4430 1.100 -1.853560 0.900378 -1.582851 6 H 6 1.4430 1.100 -2.621248 0.799399 0.016616 7 H 7 1.4430 1.100 -1.341025 1.983877 -0.273176 8 H 8 1.4430 1.100 0.786132 -0.126733 1.941236 9 H 9 1.4430 1.100 -0.451087 1.158791 1.824781 10 H 10 1.4430 1.100 -0.907174 -0.601994 1.968662 11 C 11 1.9255 1.100 1.592334 -1.167445 -0.265931 12 H 12 1.4430 1.100 2.575226 -1.001794 0.179729 13 H 13 1.4430 1.100 1.119756 -2.054386 0.155139 14 H 14 1.4430 1.100 1.735059 -1.349556 -1.340579 15 C 15 1.9255 1.100 1.405610 1.379186 -0.305916 16 H 16 1.4430 1.100 2.297992 1.431744 0.323093 17 H 17 1.4430 1.100 1.742567 1.439053 -1.350071 18 H 18 1.4430 1.100 0.764573 2.236593 -0.109351 19 O 19 1.7500 1.100 -1.100526 -1.379212 -0.338921 20 H 20 1.4430 1.100 -2.065095 -1.423170 -0.223300 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.03D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999752 0.003541 -0.021776 -0.003157 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5622483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1358 449. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1360 555. Error on total polarization charges = 0.00574 SCF Done: E(RB3LYP) = -311.473730538 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0098 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 -0.003628845 -0.000114848 -0.001873687 2 6 -0.003254521 0.000582943 -0.003230152 3 6 0.005139425 -0.000159846 0.003580099 4 6 -0.000444443 -0.000632800 -0.000682412 5 1 0.000074042 -0.000173713 0.000101534 6 1 -0.000029433 0.000012831 -0.000068873 7 1 -0.000480858 0.000258407 0.000202707 8 1 0.000110886 -0.000168024 -0.001555409 9 1 0.000261232 0.000140012 0.000343722 10 1 0.000233572 -0.000201897 0.000327736 11 6 -0.000153506 -0.000548491 0.001764460 12 1 -0.000047068 0.000071229 -0.000129608 13 1 -0.000099229 0.000289206 0.000118861 14 1 -0.000158689 -0.000387899 0.000154639 15 6 0.000326038 0.000232591 0.002434958 16 1 0.000216112 -0.000176465 -0.000201882 17 1 -0.000200434 0.000499189 0.000197755 18 1 0.000446844 0.000111221 -0.000308254 19 8 0.001090144 0.001028071 -0.001276972 20 1 0.000598730 -0.000661719 0.000100776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139425 RMS 0.001271039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004097734 RMS 0.000814796 Search for a saddle point. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01073 0.00084 0.00425 0.00619 0.00818 Eigenvalues --- 0.01767 0.02685 0.02965 0.04481 0.05400 Eigenvalues --- 0.05639 0.05963 0.06472 0.06866 0.06991 Eigenvalues --- 0.07946 0.07986 0.11251 0.12964 0.15291 Eigenvalues --- 0.15941 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16018 0.16059 0.16100 Eigenvalues --- 0.16149 0.16326 0.17490 0.20801 0.25036 Eigenvalues --- 0.25304 0.30330 0.33513 0.33637 0.33670 Eigenvalues --- 0.34066 0.34352 0.34360 0.34391 0.34473 Eigenvalues --- 0.34501 0.34644 0.34871 0.34901 0.35031 Eigenvalues --- 0.35146 0.41601 0.48407 0.52947 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D31 1 -0.33080 0.32668 -0.29547 0.24942 0.23102 D32 D37 D39 D21 D19 1 0.22461 0.22183 0.21614 0.17614 0.17595 RFO step: Lambda0=4.835594888D-04 Lambda=-3.94280945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05100254 RMS(Int)= 0.00223243 Iteration 2 RMS(Cart)= 0.00242699 RMS(Int)= 0.00013279 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00013269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34094 0.00410 0.00000 -0.04122 -0.04122 3.29972 R2 2.06571 -0.00030 0.00000 -0.00113 -0.00113 2.06458 R3 2.05347 -0.00002 0.00000 0.00025 0.00025 2.05372 R4 2.05995 0.00004 0.00000 0.00198 0.00198 2.06192 R5 2.67298 0.00289 0.00000 0.01599 0.01599 2.68897 R6 2.82753 0.00135 0.00000 -0.00626 -0.00626 2.82127 R7 2.82466 0.00078 0.00000 -0.00622 -0.00622 2.81844 R8 2.86403 -0.00088 0.00000 0.00369 0.00369 2.86771 R9 2.58611 0.00050 0.00000 0.01155 0.01155 2.59766 R10 2.06746 0.00010 0.00000 -0.00001 -0.00001 2.06745 R11 2.06781 0.00005 0.00000 -0.00007 -0.00007 2.06773 R12 2.05686 0.00046 0.00000 0.00150 0.00150 2.05837 R13 2.06329 0.00003 0.00000 -0.00008 -0.00008 2.06322 R14 2.05910 -0.00033 0.00000 -0.00058 -0.00058 2.05852 R15 2.07733 0.00012 0.00000 0.00225 0.00225 2.07958 R16 2.06557 -0.00018 0.00000 0.00053 0.00053 2.06610 R17 2.07645 0.00021 0.00000 0.00176 0.00176 2.07820 R18 2.05686 0.00038 0.00000 0.00045 0.00045 2.05732 R19 1.83770 0.00037 0.00000 -0.00017 -0.00017 1.83753 A1 2.13746 0.00246 0.00000 -0.03486 -0.03475 2.10271 A2 1.86468 -0.00106 0.00000 0.02580 0.02588 1.89055 A3 1.66688 -0.00095 0.00000 0.01033 0.01024 1.67711 A4 1.92370 -0.00038 0.00000 0.00902 0.00921 1.93291 A5 1.87362 -0.00044 0.00000 -0.00011 -0.00012 1.87351 A6 1.98802 0.00039 0.00000 -0.01296 -0.01317 1.97485 A7 2.08101 0.00200 0.00000 0.00614 0.00605 2.08706 A8 2.14722 -0.00130 0.00000 -0.00413 -0.00424 2.14299 A9 2.04655 -0.00078 0.00000 0.00110 0.00101 2.04756 A10 1.32386 0.00077 0.00000 0.05994 0.06013 1.38399 A11 1.90154 -0.00067 0.00000 -0.00372 -0.00333 1.89820 A12 1.93270 0.00008 0.00000 -0.00668 -0.00687 1.92583 A13 2.18185 -0.00111 0.00000 -0.01646 -0.01714 2.16471 A14 1.98525 0.00119 0.00000 -0.00253 -0.00291 1.98234 A15 2.00104 -0.00011 0.00000 -0.00531 -0.00568 1.99536 A16 1.88390 -0.00014 0.00000 0.00333 0.00333 1.88723 A17 1.91424 0.00010 0.00000 -0.00187 -0.00187 1.91237 A18 1.98029 -0.00042 0.00000 -0.00267 -0.00267 1.97762 A19 1.89536 0.00007 0.00000 0.00089 0.00089 1.89625 A20 1.90013 0.00022 0.00000 0.00062 0.00062 1.90075 A21 1.88839 0.00020 0.00000 -0.00016 -0.00017 1.88822 A22 1.94788 -0.00027 0.00000 0.00263 0.00263 1.95051 A23 1.97036 -0.00014 0.00000 -0.00030 -0.00031 1.97005 A24 1.84703 0.00071 0.00000 -0.00416 -0.00417 1.84286 A25 1.93498 0.00005 0.00000 0.00496 0.00495 1.93993 A26 1.88313 -0.00013 0.00000 -0.00052 -0.00051 1.88262 A27 1.87469 -0.00018 0.00000 -0.00338 -0.00339 1.87130 A28 1.93759 -0.00035 0.00000 -0.00151 -0.00151 1.93609 A29 1.84775 0.00100 0.00000 0.00103 0.00103 1.84878 A30 2.00097 -0.00071 0.00000 -0.00149 -0.00149 1.99949 A31 1.86906 -0.00006 0.00000 -0.00331 -0.00331 1.86575 A32 1.91667 0.00034 0.00000 0.00384 0.00384 1.92051 A33 1.88525 -0.00017 0.00000 0.00119 0.00119 1.88643 A34 1.90940 0.00146 0.00000 0.00179 0.00179 1.91119 D1 -0.45066 -0.00118 0.00000 -0.12217 -0.12198 -0.57265 D2 -2.59075 -0.00024 0.00000 -0.11979 -0.11989 -2.71065 D3 1.47623 0.00033 0.00000 -0.10545 -0.10540 1.37083 D4 1.78960 -0.00067 0.00000 -0.11270 -0.11266 1.67694 D5 -0.35049 0.00027 0.00000 -0.11031 -0.11057 -0.46106 D6 -2.56669 0.00084 0.00000 -0.09598 -0.09608 -2.66276 D7 -2.45097 -0.00090 0.00000 -0.11587 -0.11566 -2.56663 D8 1.69212 0.00003 0.00000 -0.11348 -0.11357 1.57856 D9 -0.52407 0.00061 0.00000 -0.09914 -0.09908 -0.62315 D10 1.73002 0.00025 0.00000 -0.00590 -0.00568 1.72434 D11 -2.74791 0.00004 0.00000 0.03061 0.03044 -2.71747 D12 -0.13291 0.00002 0.00000 -0.02188 -0.02192 -0.15483 D13 -1.55438 -0.00049 0.00000 0.02050 0.02072 -1.53366 D14 0.25087 -0.00070 0.00000 0.05702 0.05684 0.30771 D15 2.86587 -0.00073 0.00000 0.00453 0.00448 2.87035 D16 -2.65557 -0.00023 0.00000 0.01236 0.01240 -2.64317 D17 -0.46223 -0.00049 0.00000 0.02090 0.02094 -0.44129 D18 1.58356 -0.00035 0.00000 0.01406 0.01411 1.59766 D19 0.62067 0.00053 0.00000 -0.01207 -0.01212 0.60855 D20 2.81400 0.00027 0.00000 -0.00354 -0.00358 2.81042 D21 -1.42339 0.00041 0.00000 -0.01037 -0.01041 -1.43380 D22 2.44837 -0.00003 0.00000 -0.04065 -0.04061 2.40776 D23 -1.81233 0.00029 0.00000 -0.04473 -0.04470 -1.85703 D24 0.26392 0.00036 0.00000 -0.04342 -0.04338 0.22054 D25 -0.83339 -0.00054 0.00000 -0.01434 -0.01437 -0.84777 D26 1.18908 -0.00022 0.00000 -0.01842 -0.01846 1.17063 D27 -3.01785 -0.00016 0.00000 -0.01710 -0.01714 -3.03499 D28 3.01420 0.00026 0.00000 0.03277 0.03273 3.04694 D29 -1.20691 0.00031 0.00000 0.03473 0.03468 -1.17222 D30 0.90695 0.00035 0.00000 0.03136 0.03132 0.93827 D31 1.51850 0.00006 0.00000 -0.03515 -0.03503 1.48347 D32 -2.70261 0.00012 0.00000 -0.03320 -0.03308 -2.73569 D33 -0.58875 0.00015 0.00000 -0.03657 -0.03644 -0.62519 D34 -1.09235 -0.00025 0.00000 0.01706 0.01698 -1.07538 D35 0.96972 -0.00019 0.00000 0.01901 0.01893 0.98865 D36 3.08358 -0.00016 0.00000 0.01564 0.01556 3.09915 D37 1.61217 -0.00063 0.00000 -0.04484 -0.04477 1.56740 D38 3.06370 0.00068 0.00000 0.02005 0.02018 3.08388 D39 -0.54794 0.00029 0.00000 -0.03043 -0.03064 -0.57858 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.197803 0.001800 NO RMS Displacement 0.051008 0.001200 NO Predicted change in Energy= 3.543120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031326 -0.008199 0.004642 2 6 0 0.003197 -0.005842 2.041716 3 6 0 1.188310 0.002380 1.254190 4 6 0 2.072398 1.220861 1.062918 5 1 0 2.769757 1.270977 1.904418 6 1 0 2.647292 1.115018 0.137951 7 1 0 1.514028 2.154668 1.011201 8 1 0 -0.980773 -0.525492 0.161416 9 1 0 -0.199536 1.016108 -0.317226 10 1 0 0.543850 -0.594579 -0.713606 11 6 0 -0.490925 -1.292154 2.616308 12 1 0 -1.575066 -1.287728 2.745385 13 1 0 -0.166415 -2.162490 2.047242 14 1 0 -0.032439 -1.365834 3.613997 15 6 0 -0.704722 1.242244 2.448611 16 1 0 -1.787580 1.126276 2.351939 17 1 0 -0.491706 1.374616 3.519371 18 1 0 -0.377459 2.139190 1.925522 19 8 0 1.867055 -1.192883 1.269568 20 1 0 2.633933 -1.138416 0.674213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037368 0.000000 3 C 1.746137 1.422940 0.000000 4 C 2.656349 2.597006 1.517528 0.000000 5 H 3.618219 3.050078 2.129110 1.094050 0.000000 6 H 2.907642 3.445560 2.147692 1.094197 1.777562 7 H 2.842406 2.830613 2.190315 1.089242 1.776402 8 H 1.092529 2.184894 2.485503 3.631020 4.509084 9 H 1.086783 2.578777 2.328757 2.666159 3.717171 10 H 1.091124 2.868923 2.154973 2.964509 3.910117 11 C 2.946280 1.492954 2.520122 3.911379 4.208144 12 H 3.395879 2.151580 3.394744 4.735790 5.111916 13 H 2.971773 2.163315 2.674112 4.174714 4.519978 14 H 3.856244 2.079163 2.988466 4.198731 4.210432 15 C 2.826668 1.491453 2.558804 3.103708 3.516956 16 H 3.143447 2.141216 3.365132 4.070620 4.581543 17 H 3.804924 2.081840 3.136325 3.554214 3.640873 18 H 2.901873 2.181642 2.732815 2.754853 3.264844 19 O 2.570479 2.340779 1.374621 2.431261 2.699725 20 H 2.971417 3.173887 1.930702 2.456135 2.708695 6 7 8 9 10 6 H 0.000000 7 H 1.768537 0.000000 8 H 3.981793 3.758912 0.000000 9 H 2.884683 2.448946 1.793310 0.000000 10 H 2.841186 3.387412 1.759236 1.817705 0.000000 11 C 4.667454 4.298463 2.618055 3.744142 3.556079 12 H 5.513638 4.939634 2.758819 4.071772 4.115201 13 H 4.722753 4.747117 2.626648 3.961728 3.253476 14 H 5.041675 4.643279 3.677748 4.599575 4.433407 15 C 4.073246 2.796697 2.903852 2.820675 3.864256 16 H 4.956809 3.708879 2.859662 3.107807 4.218350 17 H 4.621115 3.304900 3.889146 3.864372 4.782071 18 H 3.659707 2.100939 3.252167 2.514536 3.909898 19 O 2.686212 3.376015 3.127864 3.415897 2.458011 20 H 2.316402 3.494588 3.701990 3.695060 2.567147 11 12 13 14 15 11 C 0.000000 12 H 1.091807 0.000000 13 H 1.089324 1.799141 0.000000 14 H 1.100465 1.772085 1.762762 0.000000 15 C 2.548922 2.691902 3.470315 2.934649 0.000000 16 H 2.756810 2.455071 3.679265 3.299078 1.093332 17 H 2.815526 2.976710 3.845009 2.780278 1.099739 18 H 3.502025 3.721587 4.308574 3.905789 1.088685 19 O 2.717284 3.746362 2.383257 3.022307 3.732831 20 H 3.682405 4.693369 3.282664 3.975373 4.467958 16 17 18 19 20 16 H 0.000000 17 H 1.761777 0.000000 18 H 1.787811 1.771435 0.000000 19 O 4.461657 4.149388 4.070729 0.000000 20 H 5.243411 4.917304 4.623522 0.972376 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311882 0.116337 1.576382 2 6 0 0.751608 0.050564 -0.160146 3 6 0 -0.663492 -0.093397 -0.121080 4 6 0 -1.639109 0.985214 -0.554278 5 1 0 -1.776826 0.904922 -1.636651 6 1 0 -2.604787 0.823607 -0.065793 7 1 0 -1.301607 1.992888 -0.315250 8 1 0 0.623304 -0.258443 1.998977 9 1 0 -0.455689 1.163725 1.828169 10 1 0 -1.114406 -0.526653 1.941170 11 6 0 1.613889 -1.164992 -0.248493 12 1 0 2.589929 -1.003211 0.213259 13 1 0 1.132190 -2.055930 0.152533 14 1 0 1.773384 -1.336908 -1.323681 15 6 0 1.425909 1.376951 -0.262365 16 1 0 2.292944 1.426524 0.401838 17 1 0 1.807507 1.442977 -1.291660 18 1 0 0.773441 2.230917 -0.088398 19 8 0 -1.092651 -1.376284 -0.365227 20 1 0 -2.059718 -1.418213 -0.272818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1217057 2.3610849 1.9059018 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.8122950004 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.311882 0.116337 1.576382 2 C 2 1.9255 1.100 0.751608 0.050564 -0.160146 3 C 3 1.9255 1.100 -0.663492 -0.093397 -0.121080 4 C 4 1.9255 1.100 -1.639109 0.985214 -0.554278 5 H 5 1.4430 1.100 -1.776826 0.904922 -1.636651 6 H 6 1.4430 1.100 -2.604787 0.823607 -0.065793 7 H 7 1.4430 1.100 -1.301607 1.992888 -0.315250 8 H 8 1.4430 1.100 0.623304 -0.258443 1.998977 9 H 9 1.4430 1.100 -0.455689 1.163725 1.828169 10 H 10 1.4430 1.100 -1.114406 -0.526653 1.941170 11 C 11 1.9255 1.100 1.613889 -1.164992 -0.248493 12 H 12 1.4430 1.100 2.589929 -1.003211 0.213259 13 H 13 1.4430 1.100 1.132190 -2.055930 0.152533 14 H 14 1.4430 1.100 1.773384 -1.336908 -1.323681 15 C 15 1.9255 1.100 1.425909 1.376951 -0.262365 16 H 16 1.4430 1.100 2.292944 1.426524 0.401838 17 H 17 1.4430 1.100 1.807507 1.442977 -1.291660 18 H 18 1.4430 1.100 0.773441 2.230917 -0.088398 19 O 19 1.7500 1.100 -1.092651 -1.376284 -0.365227 20 H 20 1.4430 1.100 -2.059718 -1.418213 -0.272818 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.05D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999855 -0.003178 0.016587 0.002321 Ang= -1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1054 370. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1265 668. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -311.473699083 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0099 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 -0.000802408 0.000899892 -0.000472721 2 6 0.000717294 -0.000136409 0.000490776 3 6 0.000121185 -0.000273621 -0.000306423 4 6 -0.000123382 -0.000088598 -0.000100359 5 1 0.000040767 -0.000039960 -0.000001961 6 1 0.000009441 0.000063339 -0.000026121 7 1 0.000101956 -0.000020048 -0.000003460 8 1 0.000271100 -0.000129635 -0.000059806 9 1 0.000016487 0.000048102 0.000029148 10 1 0.000056809 -0.000050676 0.000422995 11 6 -0.000026203 -0.000065287 0.000073219 12 1 -0.000001395 -0.000010953 -0.000011405 13 1 0.000040939 0.000018993 0.000035411 14 1 -0.000052243 -0.000042378 0.000021131 15 6 -0.000347246 -0.000100214 -0.000579554 16 1 -0.000030297 0.000043840 -0.000047314 17 1 0.000072704 -0.000099202 -0.000011168 18 1 0.000017674 -0.000021557 0.000104581 19 8 -0.000004457 0.000037265 0.000368664 20 1 -0.000078724 -0.000032895 0.000074366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899892 RMS 0.000246174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567991 RMS 0.000160025 Search for a saddle point. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01035 0.00069 0.00504 0.00669 0.00808 Eigenvalues --- 0.01751 0.02660 0.02896 0.04524 0.05344 Eigenvalues --- 0.05597 0.05963 0.06482 0.06870 0.06996 Eigenvalues --- 0.07945 0.07985 0.11278 0.13001 0.15151 Eigenvalues --- 0.15941 0.15982 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16014 0.16046 0.16111 Eigenvalues --- 0.16127 0.16362 0.17473 0.20818 0.25085 Eigenvalues --- 0.25345 0.30327 0.33513 0.33637 0.33670 Eigenvalues --- 0.34057 0.34352 0.34360 0.34390 0.34475 Eigenvalues --- 0.34498 0.34644 0.34872 0.34902 0.35032 Eigenvalues --- 0.35146 0.41655 0.48373 0.52949 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36346 0.30879 -0.30002 0.23149 0.21360 D31 D32 D39 D11 D19 1 0.21101 0.20520 0.20243 -0.18524 0.16686 RFO step: Lambda0=3.100365015D-07 Lambda=-4.38982824D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01908318 RMS(Int)= 0.00038015 Iteration 2 RMS(Cart)= 0.00041150 RMS(Int)= 0.00001724 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29972 0.00038 0.00000 0.00670 0.00670 3.30642 R2 2.06458 -0.00018 0.00000 -0.00132 -0.00132 2.06326 R3 2.05372 0.00003 0.00000 -0.00016 -0.00016 2.05356 R4 2.06192 -0.00022 0.00000 -0.00039 -0.00039 2.06153 R5 2.68897 -0.00029 0.00000 -0.00178 -0.00178 2.68719 R6 2.82127 0.00015 0.00000 0.00108 0.00108 2.82235 R7 2.81844 -0.00016 0.00000 0.00003 0.00003 2.81847 R8 2.86771 -0.00003 0.00000 -0.00080 -0.00080 2.86691 R9 2.59766 -0.00004 0.00000 -0.00125 -0.00125 2.59641 R10 2.06745 0.00002 0.00000 0.00020 0.00020 2.06766 R11 2.06773 0.00002 0.00000 -0.00001 -0.00001 2.06773 R12 2.05837 -0.00007 0.00000 -0.00017 -0.00017 2.05820 R13 2.06322 -0.00000 0.00000 0.00021 0.00021 2.06342 R14 2.05852 -0.00002 0.00000 -0.00034 -0.00034 2.05819 R15 2.07958 0.00000 0.00000 -0.00017 -0.00017 2.07941 R16 2.06610 0.00003 0.00000 0.00011 0.00011 2.06621 R17 2.07820 -0.00001 0.00000 -0.00012 -0.00012 2.07808 R18 2.05732 -0.00007 0.00000 -0.00023 -0.00023 2.05709 R19 1.83753 -0.00011 0.00000 -0.00025 -0.00025 1.83727 A1 2.10271 -0.00003 0.00000 -0.00586 -0.00591 2.09680 A2 1.89055 0.00005 0.00000 0.01188 0.01187 1.90243 A3 1.67711 -0.00050 0.00000 -0.01325 -0.01328 1.66383 A4 1.93291 0.00011 0.00000 0.00817 0.00813 1.94105 A5 1.87351 0.00011 0.00000 -0.00128 -0.00138 1.87213 A6 1.97485 0.00023 0.00000 -0.00335 -0.00330 1.97155 A7 2.08706 -0.00006 0.00000 0.00114 0.00113 2.08819 A8 2.14299 0.00011 0.00000 0.00140 0.00140 2.14438 A9 2.04756 -0.00004 0.00000 -0.00194 -0.00194 2.04562 A10 1.38399 -0.00005 0.00000 -0.00449 -0.00448 1.37951 A11 1.89820 -0.00033 0.00000 -0.00433 -0.00432 1.89388 A12 1.92583 0.00043 0.00000 0.00168 0.00167 1.92751 A13 2.16471 0.00030 0.00000 0.00289 0.00287 2.16758 A14 1.98234 -0.00028 0.00000 -0.00179 -0.00179 1.98055 A15 1.99536 -0.00003 0.00000 0.00279 0.00279 1.99814 A16 1.88723 -0.00004 0.00000 -0.00032 -0.00032 1.88691 A17 1.91237 0.00006 0.00000 0.00088 0.00088 1.91325 A18 1.97762 0.00010 0.00000 0.00051 0.00051 1.97813 A19 1.89625 -0.00002 0.00000 -0.00040 -0.00040 1.89584 A20 1.90075 -0.00002 0.00000 -0.00051 -0.00051 1.90024 A21 1.88822 -0.00008 0.00000 -0.00020 -0.00020 1.88802 A22 1.95051 0.00001 0.00000 -0.00100 -0.00100 1.94951 A23 1.97005 -0.00003 0.00000 0.00026 0.00026 1.97031 A24 1.84286 0.00009 0.00000 0.00113 0.00113 1.84399 A25 1.93993 0.00001 0.00000 -0.00023 -0.00023 1.93970 A26 1.88262 -0.00004 0.00000 -0.00120 -0.00120 1.88142 A27 1.87130 -0.00004 0.00000 0.00114 0.00114 1.87244 A28 1.93609 0.00008 0.00000 0.00008 0.00008 1.93617 A29 1.84878 -0.00022 0.00000 -0.00066 -0.00066 1.84812 A30 1.99949 0.00006 0.00000 0.00037 0.00037 1.99985 A31 1.86575 0.00007 0.00000 0.00071 0.00071 1.86646 A32 1.92051 -0.00002 0.00000 -0.00001 -0.00001 1.92050 A33 1.88643 0.00002 0.00000 -0.00049 -0.00049 1.88594 A34 1.91119 0.00005 0.00000 0.00044 0.00044 1.91163 D1 -0.57265 0.00007 0.00000 -0.05735 -0.05732 -0.62997 D2 -2.71065 -0.00024 0.00000 -0.05917 -0.05915 -2.76980 D3 1.37083 -0.00027 0.00000 -0.06081 -0.06079 1.31004 D4 1.67694 0.00025 0.00000 -0.03847 -0.03844 1.63850 D5 -0.46106 -0.00006 0.00000 -0.04029 -0.04028 -0.50133 D6 -2.66276 -0.00009 0.00000 -0.04194 -0.04192 -2.70468 D7 -2.56663 0.00030 0.00000 -0.04436 -0.04439 -2.61102 D8 1.57856 -0.00001 0.00000 -0.04618 -0.04623 1.53233 D9 -0.62315 -0.00004 0.00000 -0.04782 -0.04786 -0.67102 D10 1.72434 0.00043 0.00000 0.00267 0.00267 1.72701 D11 -2.71747 0.00000 0.00000 -0.00550 -0.00550 -2.72297 D12 -0.15483 -0.00004 0.00000 0.00251 0.00250 -0.15233 D13 -1.53366 0.00057 0.00000 0.00879 0.00880 -1.52486 D14 0.30771 0.00014 0.00000 0.00063 0.00063 0.30834 D15 2.87035 0.00010 0.00000 0.00864 0.00864 2.87899 D16 -2.64317 0.00010 0.00000 0.02357 0.02357 -2.61960 D17 -0.44129 0.00010 0.00000 0.02265 0.02265 -0.41864 D18 1.59766 0.00009 0.00000 0.02486 0.02486 1.62252 D19 0.60855 -0.00004 0.00000 0.01757 0.01757 0.62612 D20 2.81042 -0.00004 0.00000 0.01665 0.01665 2.82708 D21 -1.43380 -0.00005 0.00000 0.01886 0.01886 -1.41494 D22 2.40776 -0.00008 0.00000 -0.01304 -0.01304 2.39473 D23 -1.85703 -0.00008 0.00000 -0.01253 -0.01253 -1.86956 D24 0.22054 -0.00016 0.00000 -0.01338 -0.01337 0.20716 D25 -0.84777 0.00005 0.00000 -0.00686 -0.00686 -0.85462 D26 1.17063 0.00006 0.00000 -0.00635 -0.00635 1.16428 D27 -3.03499 -0.00003 0.00000 -0.00719 -0.00720 -3.04219 D28 3.04694 -0.00012 0.00000 -0.00430 -0.00430 3.04263 D29 -1.17222 -0.00014 0.00000 -0.00447 -0.00447 -1.17670 D30 0.93827 -0.00014 0.00000 -0.00376 -0.00376 0.93451 D31 1.48347 0.00006 0.00000 0.00327 0.00327 1.48674 D32 -2.73569 0.00004 0.00000 0.00310 0.00310 -2.73258 D33 -0.62519 0.00004 0.00000 0.00381 0.00382 -0.62138 D34 -1.07538 0.00016 0.00000 -0.00346 -0.00347 -1.07885 D35 0.98865 0.00014 0.00000 -0.00363 -0.00364 0.98501 D36 3.09915 0.00015 0.00000 -0.00292 -0.00293 3.09622 D37 1.56740 -0.00005 0.00000 0.00661 0.00661 1.57401 D38 3.08388 -0.00002 0.00000 0.00154 0.00155 3.08543 D39 -0.57858 0.00007 0.00000 0.00897 0.00896 -0.56962 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.088659 0.001800 NO RMS Displacement 0.019077 0.001200 NO Predicted change in Energy=-2.236437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037780 -0.001724 0.010493 2 6 0 0.007284 -0.005500 2.044056 3 6 0 1.190988 0.000569 1.256093 4 6 0 2.076434 1.216276 1.056975 5 1 0 2.777317 1.267632 1.895608 6 1 0 2.647806 1.106862 0.130249 7 1 0 1.520264 2.151263 1.004814 8 1 0 -0.963791 -0.561826 0.154990 9 1 0 -0.240700 1.023220 -0.288211 10 1 0 0.560100 -0.547663 -0.720664 11 6 0 -0.490826 -1.290768 2.619025 12 1 0 -1.577455 -1.290748 2.726353 13 1 0 -0.151115 -2.163473 2.062948 14 1 0 -0.053336 -1.354542 3.626679 15 6 0 -0.703110 1.242458 2.447072 16 1 0 -1.785155 1.128229 2.339232 17 1 0 -0.499888 1.371443 3.520079 18 1 0 -0.369527 2.140505 1.930149 19 8 0 1.863289 -1.197603 1.269024 20 1 0 2.631073 -1.145888 0.674811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.034066 0.000000 3 C 1.749685 1.421998 0.000000 4 C 2.654910 2.597777 1.517104 0.000000 5 H 3.617968 3.052210 2.128584 1.094157 0.000000 6 H 2.907864 3.445629 2.147958 1.094193 1.777389 7 H 2.837522 2.832095 2.190217 1.089150 1.776091 8 H 1.091829 2.195690 2.484309 3.635683 4.513597 9 H 1.086698 2.561100 2.341030 2.686244 3.733260 10 H 1.090917 2.871101 2.146193 2.927584 3.880235 11 C 2.944711 1.493525 2.520642 3.913578 4.213016 12 H 3.377584 2.151462 3.390198 4.735282 5.118544 13 H 2.983048 2.163861 2.671204 4.170930 4.514001 14 H 3.860979 2.080453 3.000724 4.212885 4.229066 15 C 2.815594 1.491469 2.558970 3.107880 3.523935 16 H 3.123002 2.141333 3.361880 4.069865 4.586108 17 H 3.796884 2.081307 3.140700 3.567688 3.659202 18 H 2.895562 2.181811 2.732926 2.756693 3.265842 19 O 2.574507 2.338063 1.373961 2.432531 2.702858 20 H 2.978793 3.171685 1.930310 2.456317 2.708656 6 7 8 9 10 6 H 0.000000 7 H 1.768330 0.000000 8 H 3.978538 3.775392 0.000000 9 H 2.919858 2.458737 1.797682 0.000000 10 H 2.796430 3.344158 1.757616 1.815480 0.000000 11 C 4.668366 4.300900 2.612761 3.724128 3.579130 12 H 5.508277 4.940344 2.742228 4.028518 4.123499 13 H 4.718514 4.746589 2.620308 3.961185 3.296235 14 H 5.057637 4.651995 3.675588 4.584236 4.463939 15 C 4.076113 2.801683 2.928658 2.782744 3.851595 16 H 4.952898 3.708512 2.881291 3.049562 4.203783 17 H 4.633458 3.318990 3.908524 3.832951 4.773934 18 H 3.662288 2.104202 3.287390 2.487176 3.888092 19 O 2.687532 3.376741 3.104458 3.432754 2.465680 20 H 2.317695 3.494855 3.678911 3.725523 2.567909 11 12 13 14 15 11 C 0.000000 12 H 1.091917 0.000000 13 H 1.089147 1.798945 0.000000 14 H 1.100378 1.771326 1.763289 0.000000 15 C 2.547913 2.694366 3.471687 2.925420 0.000000 16 H 2.757737 2.458546 3.685338 3.289508 1.093389 17 H 2.810577 2.979666 3.839336 2.764374 1.099673 18 H 3.501842 3.723779 4.311562 3.897889 1.088566 19 O 2.715335 3.737807 2.370874 3.042469 3.732036 20 H 3.680654 4.684178 3.271540 3.995387 4.467873 16 17 18 19 20 16 H 0.000000 17 H 1.762233 0.000000 18 H 1.787751 1.770968 0.000000 19 O 4.457127 4.153535 4.070075 0.000000 20 H 5.238795 4.922949 4.623836 0.972243 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303794 0.132842 1.573856 2 6 0 0.749148 0.049815 -0.164489 3 6 0 -0.664739 -0.096019 -0.122828 4 6 0 -1.645680 0.977307 -0.555644 5 1 0 -1.788335 0.891635 -1.637073 6 1 0 -2.608792 0.815413 -0.062223 7 1 0 -1.310460 1.987219 -0.323363 8 1 0 0.610060 -0.284805 2.001092 9 1 0 -0.406273 1.186704 1.818367 10 1 0 -1.136466 -0.471221 1.936988 11 6 0 1.615003 -1.164478 -0.244523 12 1 0 2.582063 -1.003135 0.236149 13 1 0 1.128051 -2.058303 0.143027 14 1 0 1.796029 -1.329860 -1.317234 15 6 0 1.423233 1.376082 -0.269864 16 1 0 2.283603 1.431546 0.402584 17 1 0 1.814284 1.434372 -1.296003 18 1 0 0.768591 2.230838 -0.109202 19 8 0 -1.089388 -1.382140 -0.353774 20 1 0 -2.056266 -1.426579 -0.261969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1247992 2.3623843 1.9050595 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.8621725517 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.303794 0.132842 1.573856 2 C 2 1.9255 1.100 0.749148 0.049815 -0.164489 3 C 3 1.9255 1.100 -0.664739 -0.096019 -0.122828 4 C 4 1.9255 1.100 -1.645680 0.977307 -0.555644 5 H 5 1.4430 1.100 -1.788335 0.891635 -1.637073 6 H 6 1.4430 1.100 -2.608792 0.815413 -0.062223 7 H 7 1.4430 1.100 -1.310460 1.987219 -0.323363 8 H 8 1.4430 1.100 0.610060 -0.284805 2.001092 9 H 9 1.4430 1.100 -0.406273 1.186704 1.818367 10 H 10 1.4430 1.100 -1.136466 -0.471221 1.936988 11 C 11 1.9255 1.100 1.615003 -1.164478 -0.244523 12 H 12 1.4430 1.100 2.582063 -1.003135 0.236149 13 H 13 1.4430 1.100 1.128051 -2.058303 0.143027 14 H 14 1.4430 1.100 1.796029 -1.329860 -1.317234 15 C 15 1.9255 1.100 1.423233 1.376082 -0.269864 16 H 16 1.4430 1.100 2.283603 1.431546 0.402584 17 H 17 1.4430 1.100 1.814284 1.434372 -1.296003 18 H 18 1.4430 1.100 0.768591 2.230838 -0.109202 19 O 19 1.7500 1.100 -1.089388 -1.382140 -0.353774 20 H 20 1.4430 1.100 -2.056266 -1.426579 -0.261969 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003214 -0.000687 -0.000550 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1290 413. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1384 1382. Error on total polarization charges = 0.00576 SCF Done: E(RB3LYP) = -311.473721926 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0099 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 -0.000471521 -0.000103700 -0.000487643 2 6 -0.000216090 0.000054426 -0.000218907 3 6 0.000321734 -0.000238913 0.000440812 4 6 0.000051096 -0.000086211 0.000052812 5 1 0.000010637 -0.000048392 -0.000022223 6 1 -0.000087979 -0.000014415 0.000018927 7 1 -0.000024083 0.000001452 0.000014956 8 1 -0.000045631 -0.000007987 -0.000031420 9 1 0.000118891 0.000018539 0.000212808 10 1 0.000150929 -0.000083282 -0.000048533 11 6 0.000087624 -0.000025810 0.000083798 12 1 -0.000009357 0.000038831 0.000048200 13 1 -0.000018681 0.000025422 0.000002696 14 1 -0.000039471 0.000000854 0.000004878 15 6 0.000067208 0.000065645 0.000168945 16 1 0.000000511 0.000002215 -0.000034858 17 1 -0.000131651 0.000037401 0.000012777 18 1 0.000054353 -0.000007809 0.000012364 19 8 0.000063955 0.000444097 -0.000157303 20 1 0.000117526 -0.000072363 -0.000073086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487643 RMS 0.000151448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431015 RMS 0.000105300 Search for a saddle point. Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00782 0.00023 0.00448 0.00735 0.00770 Eigenvalues --- 0.01726 0.02635 0.02880 0.04551 0.05330 Eigenvalues --- 0.05593 0.05964 0.06490 0.06872 0.07003 Eigenvalues --- 0.07945 0.07982 0.11300 0.13001 0.14901 Eigenvalues --- 0.15919 0.15981 0.15994 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16014 0.16039 0.16103 Eigenvalues --- 0.16124 0.16366 0.17448 0.20765 0.25084 Eigenvalues --- 0.25359 0.30322 0.33513 0.33638 0.33670 Eigenvalues --- 0.34052 0.34352 0.34360 0.34390 0.34478 Eigenvalues --- 0.34498 0.34644 0.34872 0.34902 0.35032 Eigenvalues --- 0.35148 0.41720 0.48358 0.52949 Eigenvectors required to have negative eigenvalues: D14 A10 R1 D37 D33 1 -0.36681 -0.29814 0.29340 0.22028 0.21578 D39 D31 D11 D32 D19 1 0.21564 0.19586 -0.19349 0.19138 0.17841 RFO step: Lambda0=2.852818883D-06 Lambda=-2.56206930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03013841 RMS(Int)= 0.00101721 Iteration 2 RMS(Cart)= 0.00105782 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00043 0.00000 0.00408 0.00408 3.31051 R2 2.06326 0.00004 0.00000 -0.00080 -0.00080 2.06245 R3 2.05356 -0.00006 0.00000 -0.00048 -0.00048 2.05308 R4 2.06153 0.00016 0.00000 0.00180 0.00180 2.06333 R5 2.68719 0.00021 0.00000 0.00001 0.00001 2.68719 R6 2.82235 0.00001 0.00000 -0.00026 -0.00026 2.82210 R7 2.81847 0.00013 0.00000 0.00050 0.00050 2.81896 R8 2.86691 -0.00016 0.00000 -0.00134 -0.00134 2.86557 R9 2.59641 -0.00024 0.00000 -0.00181 -0.00181 2.59460 R10 2.06766 -0.00002 0.00000 0.00001 0.00001 2.06767 R11 2.06773 -0.00006 0.00000 -0.00051 -0.00051 2.06722 R12 2.05820 0.00001 0.00000 0.00005 0.00005 2.05825 R13 2.06342 0.00001 0.00000 0.00035 0.00035 2.06377 R14 2.05819 -0.00003 0.00000 -0.00037 -0.00037 2.05782 R15 2.07941 -0.00001 0.00000 -0.00024 -0.00024 2.07917 R16 2.06621 0.00000 0.00000 0.00035 0.00035 2.06656 R17 2.07808 -0.00001 0.00000 -0.00028 -0.00028 2.07780 R18 2.05709 0.00001 0.00000 -0.00015 -0.00015 2.05694 R19 1.83727 0.00013 0.00000 0.00044 0.00044 1.83771 A1 2.09680 0.00016 0.00000 -0.01057 -0.01059 2.08621 A2 1.90243 -0.00035 0.00000 0.00941 0.00942 1.91185 A3 1.66383 -0.00010 0.00000 -0.00846 -0.00849 1.65534 A4 1.94105 0.00011 0.00000 0.00906 0.00907 1.95012 A5 1.87213 0.00004 0.00000 0.00293 0.00285 1.87498 A6 1.97155 0.00013 0.00000 -0.00591 -0.00588 1.96567 A7 2.08819 0.00021 0.00000 0.00269 0.00269 2.09088 A8 2.14438 -0.00012 0.00000 0.00020 0.00020 2.14458 A9 2.04562 -0.00009 0.00000 -0.00268 -0.00268 2.04294 A10 1.37951 0.00003 0.00000 0.00137 0.00138 1.38089 A11 1.89388 0.00003 0.00000 -0.00256 -0.00256 1.89132 A12 1.92751 0.00000 0.00000 -0.00503 -0.00503 1.92247 A13 2.16758 -0.00013 0.00000 -0.00087 -0.00087 2.16671 A14 1.98055 0.00027 0.00000 0.00472 0.00472 1.98527 A15 1.99814 -0.00015 0.00000 -0.00003 -0.00006 1.99809 A16 1.88691 -0.00001 0.00000 -0.00009 -0.00009 1.88682 A17 1.91325 -0.00007 0.00000 -0.00041 -0.00041 1.91284 A18 1.97813 -0.00001 0.00000 0.00017 0.00017 1.97830 A19 1.89584 0.00004 0.00000 -0.00012 -0.00012 1.89573 A20 1.90024 0.00003 0.00000 0.00038 0.00038 1.90062 A21 1.88802 0.00003 0.00000 0.00006 0.00006 1.88808 A22 1.94951 -0.00004 0.00000 -0.00148 -0.00148 1.94802 A23 1.97031 0.00002 0.00000 0.00103 0.00103 1.97134 A24 1.84399 0.00002 0.00000 -0.00030 -0.00030 1.84369 A25 1.93970 0.00003 0.00000 0.00059 0.00059 1.94029 A26 1.88142 -0.00004 0.00000 -0.00188 -0.00188 1.87953 A27 1.87244 0.00001 0.00000 0.00199 0.00199 1.87444 A28 1.93617 -0.00003 0.00000 -0.00129 -0.00129 1.93488 A29 1.84812 0.00017 0.00000 0.00270 0.00270 1.85082 A30 1.99985 -0.00007 0.00000 -0.00065 -0.00065 1.99920 A31 1.86646 -0.00007 0.00000 -0.00111 -0.00110 1.86536 A32 1.92050 0.00002 0.00000 -0.00022 -0.00022 1.92027 A33 1.88594 -0.00003 0.00000 0.00069 0.00069 1.88663 A34 1.91163 0.00015 0.00000 0.00136 0.00136 1.91300 D1 -0.62997 -0.00013 0.00000 -0.08599 -0.08596 -0.71593 D2 -2.76980 0.00000 0.00000 -0.08549 -0.08546 -2.85525 D3 1.31004 0.00017 0.00000 -0.08017 -0.08016 1.22988 D4 1.63850 -0.00017 0.00000 -0.07256 -0.07256 1.56595 D5 -0.50133 -0.00004 0.00000 -0.07206 -0.07205 -0.57338 D6 -2.70468 0.00012 0.00000 -0.06675 -0.06675 -2.77143 D7 -2.61102 -0.00017 0.00000 -0.08008 -0.08011 -2.69113 D8 1.53233 -0.00004 0.00000 -0.07958 -0.07961 1.45272 D9 -0.67102 0.00013 0.00000 -0.07427 -0.07431 -0.74532 D10 1.72701 0.00000 0.00000 0.00268 0.00268 1.72970 D11 -2.72297 0.00006 0.00000 0.00050 0.00050 -2.72247 D12 -0.15233 0.00000 0.00000 0.00794 0.00794 -0.14439 D13 -1.52486 -0.00005 0.00000 0.00483 0.00483 -1.52003 D14 0.30834 0.00001 0.00000 0.00265 0.00264 0.31099 D15 2.87899 -0.00004 0.00000 0.01008 0.01009 2.88907 D16 -2.61960 -0.00006 0.00000 0.01154 0.01154 -2.60806 D17 -0.41864 -0.00004 0.00000 0.01196 0.01196 -0.40669 D18 1.62252 -0.00001 0.00000 0.01473 0.01472 1.63724 D19 0.62612 -0.00001 0.00000 0.00936 0.00936 0.63548 D20 2.82708 0.00001 0.00000 0.00978 0.00978 2.83685 D21 -1.41494 0.00004 0.00000 0.01255 0.01255 -1.40240 D22 2.39473 -0.00005 0.00000 -0.03456 -0.03456 2.36017 D23 -1.86956 -0.00005 0.00000 -0.03499 -0.03499 -1.90455 D24 0.20716 -0.00001 0.00000 -0.03267 -0.03267 0.17450 D25 -0.85462 -0.00008 0.00000 -0.03215 -0.03215 -0.88677 D26 1.16428 -0.00008 0.00000 -0.03258 -0.03259 1.13169 D27 -3.04219 -0.00004 0.00000 -0.03026 -0.03026 -3.07245 D28 3.04263 0.00007 0.00000 -0.00035 -0.00034 3.04229 D29 -1.17670 0.00006 0.00000 -0.00077 -0.00077 -1.17747 D30 0.93451 0.00004 0.00000 -0.00087 -0.00087 0.93364 D31 1.48674 0.00005 0.00000 -0.00006 -0.00006 1.48668 D32 -2.73258 0.00004 0.00000 -0.00049 -0.00049 -2.73307 D33 -0.62138 0.00002 0.00000 -0.00059 -0.00059 -0.62197 D34 -1.07885 -0.00001 0.00000 -0.00892 -0.00892 -1.08776 D35 0.98501 -0.00002 0.00000 -0.00935 -0.00935 0.97566 D36 3.09622 -0.00004 0.00000 -0.00945 -0.00945 3.08677 D37 1.57401 -0.00007 0.00000 -0.00630 -0.00629 1.56772 D38 3.08543 0.00005 0.00000 -0.00516 -0.00517 3.08025 D39 -0.56962 -0.00001 0.00000 0.00105 0.00105 -0.56857 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.136517 0.001800 NO RMS Displacement 0.030145 0.001200 NO Predicted change in Energy=-1.217951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040185 -0.002903 0.010923 2 6 0 0.009573 -0.005171 2.047612 3 6 0 1.191388 -0.003697 1.256790 4 6 0 2.077709 1.209746 1.053198 5 1 0 2.780414 1.261874 1.890266 6 1 0 2.646937 1.096911 0.125880 7 1 0 1.522852 2.145467 0.999610 8 1 0 -0.927601 -0.626727 0.131338 9 1 0 -0.299693 1.021111 -0.242868 10 1 0 0.591786 -0.475421 -0.743738 11 6 0 -0.492547 -1.285677 2.629326 12 1 0 -1.580230 -1.283745 2.727431 13 1 0 -0.148391 -2.163391 2.084358 14 1 0 -0.065630 -1.338887 3.641976 15 6 0 -0.699366 1.245252 2.446502 16 1 0 -1.779210 1.141696 2.308218 17 1 0 -0.525517 1.362020 3.525897 18 1 0 -0.344330 2.145148 1.947569 19 8 0 1.860247 -1.202761 1.259885 20 1 0 2.623666 -1.152124 0.659603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037298 0.000000 3 C 1.751844 1.422002 0.000000 4 C 2.653738 2.596550 1.516397 0.000000 5 H 3.617647 3.050856 2.127902 1.094165 0.000000 6 H 2.905758 3.444318 2.146839 1.093924 1.777101 7 H 2.834798 2.830824 2.189729 1.089179 1.776363 8 H 1.091404 2.221876 2.478895 3.640652 4.517745 9 H 1.086443 2.528873 2.350006 2.714298 3.754370 10 H 1.091867 2.889938 2.141065 2.876931 3.840087 11 C 2.950622 1.493389 2.522492 3.913762 4.212897 12 H 3.375161 2.150437 3.388684 4.732977 5.118227 13 H 2.996423 2.164305 2.672855 4.170955 4.510877 14 H 3.869115 2.080013 3.008645 4.217963 4.234668 15 C 2.815041 1.491732 2.559344 3.107202 3.523996 16 H 3.100303 2.140785 3.352891 4.056541 4.580316 17 H 3.801790 2.083473 3.156232 3.593636 3.689784 18 H 2.908131 2.181542 2.730045 2.746115 3.247689 19 O 2.571227 2.340883 1.373003 2.431091 2.705276 20 H 2.972810 3.174201 1.930527 2.455894 2.714127 6 7 8 9 10 6 H 0.000000 7 H 1.768174 0.000000 8 H 3.968410 3.800483 0.000000 9 H 2.970581 2.475803 1.802683 0.000000 10 H 2.729855 3.282560 1.759883 1.812516 0.000000 11 C 4.669081 4.300064 2.619815 3.688897 3.634536 12 H 5.504955 4.937001 2.756320 3.971752 4.173734 13 H 4.720070 4.747208 2.604380 3.947141 3.375682 14 H 5.064984 4.652537 3.684393 4.551526 4.517993 15 C 4.074928 2.800382 2.986031 2.728129 3.847781 16 H 4.935117 3.691019 2.931103 2.951534 4.189406 17 H 4.657775 3.345405 3.954721 3.790885 4.780622 18 H 3.655821 2.094038 3.364847 2.462411 3.871283 19 O 2.682040 3.375235 3.062276 3.445173 2.480428 20 H 2.311614 3.493065 3.628582 3.752790 2.560436 11 12 13 14 15 11 C 0.000000 12 H 1.092101 0.000000 13 H 1.088952 1.799301 0.000000 14 H 1.100250 1.770155 1.764321 0.000000 15 C 2.545937 2.692706 3.471824 2.916943 0.000000 16 H 2.765999 2.469433 3.692328 3.296750 1.093575 17 H 2.795573 2.958047 3.827373 2.742239 1.099524 18 H 3.501046 3.727324 4.315161 3.884224 1.088485 19 O 2.723579 3.741275 2.374277 3.066251 3.735298 20 H 3.688960 4.686788 3.276719 4.020167 4.470231 16 17 18 19 20 16 H 0.000000 17 H 1.761542 0.000000 18 H 1.787698 1.771225 0.000000 19 O 4.454339 4.171905 4.067133 0.000000 20 H 5.231143 4.945091 4.619509 0.972476 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309000 0.134112 1.573034 2 6 0 0.750157 0.046955 -0.165118 3 6 0 -0.664116 -0.096090 -0.126924 4 6 0 -1.640421 0.979940 -0.561028 5 1 0 -1.780318 0.895752 -1.642942 6 1 0 -2.605042 0.819636 -0.070643 7 1 0 -1.303397 1.988727 -0.326349 8 1 0 0.561947 -0.355873 2.011815 9 1 0 -0.335952 1.194144 1.809602 10 1 0 -1.195309 -0.397509 1.925182 11 6 0 1.616935 -1.166521 -0.245015 12 1 0 2.577963 -1.007639 0.248813 13 1 0 1.126401 -2.064054 0.128652 14 1 0 1.813151 -1.320753 -1.316584 15 6 0 1.427590 1.372293 -0.264252 16 1 0 2.265317 1.434768 0.435903 17 1 0 1.853501 1.420900 -1.276769 18 1 0 0.767944 2.228195 -0.133493 19 8 0 -1.096223 -1.380059 -0.350186 20 1 0 -2.063293 -1.419952 -0.255883 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1282460 2.3586152 1.9031953 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.8050098987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.309000 0.134112 1.573034 2 C 2 1.9255 1.100 0.750157 0.046955 -0.165118 3 C 3 1.9255 1.100 -0.664116 -0.096090 -0.126924 4 C 4 1.9255 1.100 -1.640421 0.979940 -0.561028 5 H 5 1.4430 1.100 -1.780318 0.895752 -1.642942 6 H 6 1.4430 1.100 -2.605042 0.819636 -0.070643 7 H 7 1.4430 1.100 -1.303397 1.988727 -0.326349 8 H 8 1.4430 1.100 0.561947 -0.355873 2.011815 9 H 9 1.4430 1.100 -0.335952 1.194144 1.809602 10 H 10 1.4430 1.100 -1.195309 -0.397509 1.925182 11 C 11 1.9255 1.100 1.616935 -1.166521 -0.245015 12 H 12 1.4430 1.100 2.577963 -1.007639 0.248813 13 H 13 1.4430 1.100 1.126401 -2.064054 0.128652 14 H 14 1.4430 1.100 1.813151 -1.320753 -1.316584 15 C 15 1.9255 1.100 1.427590 1.372293 -0.264252 16 H 16 1.4430 1.100 2.265317 1.434768 0.435903 17 H 17 1.4430 1.100 1.853501 1.420900 -1.276769 18 H 18 1.4430 1.100 0.767944 2.228195 -0.133493 19 O 19 1.7500 1.100 -1.096223 -1.380059 -0.350186 20 H 20 1.4430 1.100 -2.063293 -1.419952 -0.255883 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 1.99D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000180 0.001761 0.001807 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1048 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1259 659. Error on total polarization charges = 0.00577 SCF Done: E(RB3LYP) = -311.473709253 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0099 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 -0.000167894 0.000089877 -0.000313773 2 6 0.000284027 -0.000235424 0.000281874 3 6 0.000005825 -0.000205488 -0.000151790 4 6 0.000041483 0.000254490 0.000098341 5 1 -0.000011688 0.000005361 -0.000001344 6 1 0.000035658 0.000055149 -0.000078180 7 1 0.000088759 0.000037135 -0.000024682 8 1 -0.000007306 0.000128791 0.000173835 9 1 -0.000069833 -0.000124409 -0.000450829 10 1 -0.000079171 0.000116260 0.000221300 11 6 -0.000079625 0.000125400 -0.000253950 12 1 0.000027496 -0.000074085 0.000015888 13 1 0.000027708 -0.000054836 -0.000034732 14 1 0.000101635 -0.000054778 0.000055427 15 6 0.000267621 0.000106651 0.000090046 16 1 -0.000054109 -0.000058175 -0.000009589 17 1 -0.000120550 -0.000043005 -0.000048583 18 1 -0.000072294 0.000007497 0.000039887 19 8 -0.000132691 -0.000098351 0.000338812 20 1 -0.000085049 0.000021942 0.000052043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450829 RMS 0.000143844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634018 RMS 0.000163547 Search for a saddle point. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00868 0.00058 0.00192 0.00680 0.00861 Eigenvalues --- 0.01727 0.02589 0.02869 0.04594 0.05354 Eigenvalues --- 0.05611 0.05963 0.06481 0.06873 0.07009 Eigenvalues --- 0.07950 0.07978 0.11348 0.13038 0.14263 Eigenvalues --- 0.15875 0.15973 0.15994 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16009 0.16043 0.16094 Eigenvalues --- 0.16148 0.16405 0.17408 0.20594 0.25107 Eigenvalues --- 0.25392 0.30325 0.33513 0.33637 0.33669 Eigenvalues --- 0.34039 0.34351 0.34360 0.34390 0.34478 Eigenvalues --- 0.34496 0.34644 0.34872 0.34903 0.35033 Eigenvalues --- 0.35147 0.41757 0.48295 0.52950 Eigenvectors required to have negative eigenvalues: D14 A10 R1 D29 D37 1 -0.36100 -0.30115 0.29620 -0.20139 0.20067 D39 D28 D11 D33 D35 1 0.19813 -0.19584 -0.19166 0.18993 -0.18827 RFO step: Lambda0=2.309016850D-07 Lambda=-5.07738475D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01856834 RMS(Int)= 0.00038383 Iteration 2 RMS(Cart)= 0.00040083 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31051 0.00049 0.00000 -0.00159 -0.00159 3.30892 R2 2.06245 -0.00005 0.00000 0.00038 0.00038 2.06284 R3 2.05308 0.00001 0.00000 0.00015 0.00015 2.05323 R4 2.06333 -0.00025 0.00000 -0.00115 -0.00115 2.06218 R5 2.68719 -0.00023 0.00000 0.00050 0.00050 2.68770 R6 2.82210 -0.00006 0.00000 -0.00053 -0.00053 2.82157 R7 2.81896 0.00002 0.00000 -0.00033 -0.00033 2.81863 R8 2.86557 0.00037 0.00000 0.00178 0.00178 2.86736 R9 2.59460 -0.00003 0.00000 0.00096 0.00096 2.59556 R10 2.06767 -0.00001 0.00000 -0.00009 -0.00009 2.06758 R11 2.06722 0.00008 0.00000 0.00022 0.00022 2.06744 R12 2.05825 -0.00002 0.00000 -0.00019 -0.00019 2.05806 R13 2.06377 -0.00002 0.00000 -0.00027 -0.00027 2.06350 R14 2.05782 0.00007 0.00000 0.00050 0.00050 2.05832 R15 2.07917 0.00009 0.00000 0.00030 0.00030 2.07947 R16 2.06656 0.00006 0.00000 0.00027 0.00027 2.06683 R17 2.07780 -0.00007 0.00000 -0.00014 -0.00014 2.07766 R18 2.05694 -0.00003 0.00000 -0.00026 -0.00026 2.05667 R19 1.83771 -0.00010 0.00000 -0.00019 -0.00019 1.83752 A1 2.08621 -0.00029 0.00000 0.00362 0.00361 2.08983 A2 1.91185 0.00063 0.00000 -0.00534 -0.00535 1.90650 A3 1.65534 -0.00016 0.00000 0.00544 0.00543 1.66077 A4 1.95012 -0.00017 0.00000 -0.00472 -0.00472 1.94540 A5 1.87498 0.00013 0.00000 -0.00043 -0.00045 1.87454 A6 1.96567 -0.00017 0.00000 0.00368 0.00369 1.96936 A7 2.09088 -0.00050 0.00000 -0.00308 -0.00308 2.08780 A8 2.14458 0.00038 0.00000 0.00170 0.00170 2.14628 A9 2.04294 0.00013 0.00000 0.00160 0.00160 2.04454 A10 1.38089 0.00014 0.00000 0.00299 0.00300 1.38389 A11 1.89132 -0.00004 0.00000 0.00176 0.00176 1.89307 A12 1.92247 -0.00005 0.00000 0.00364 0.00365 1.92613 A13 2.16671 0.00020 0.00000 0.00109 0.00107 2.16778 A14 1.98527 -0.00043 0.00000 -0.00529 -0.00530 1.97997 A15 1.99809 0.00018 0.00000 -0.00055 -0.00057 1.99752 A16 1.88682 -0.00004 0.00000 0.00020 0.00020 1.88702 A17 1.91284 0.00005 0.00000 -0.00037 -0.00037 1.91247 A18 1.97830 0.00013 0.00000 0.00132 0.00132 1.97962 A19 1.89573 -0.00001 0.00000 -0.00033 -0.00033 1.89540 A20 1.90062 -0.00005 0.00000 0.00025 0.00025 1.90087 A21 1.88808 -0.00009 0.00000 -0.00112 -0.00112 1.88697 A22 1.94802 0.00012 0.00000 0.00154 0.00154 1.94956 A23 1.97134 -0.00005 0.00000 -0.00095 -0.00095 1.97039 A24 1.84369 0.00000 0.00000 -0.00014 -0.00014 1.84355 A25 1.94029 -0.00004 0.00000 0.00002 0.00002 1.94031 A26 1.87953 -0.00000 0.00000 0.00146 0.00146 1.88099 A27 1.87444 -0.00004 0.00000 -0.00197 -0.00197 1.87247 A28 1.93488 -0.00012 0.00000 -0.00055 -0.00055 1.93432 A29 1.85082 0.00004 0.00000 -0.00036 -0.00036 1.85046 A30 1.99920 0.00014 0.00000 0.00116 0.00116 2.00036 A31 1.86536 -0.00004 0.00000 -0.00119 -0.00119 1.86416 A32 1.92027 -0.00001 0.00000 0.00003 0.00003 1.92031 A33 1.88663 -0.00000 0.00000 0.00077 0.00077 1.88740 A34 1.91300 -0.00005 0.00000 -0.00067 -0.00067 1.91232 D1 -0.71593 0.00025 0.00000 0.05311 0.05312 -0.66281 D2 -2.85525 0.00000 0.00000 0.05118 0.05119 -2.80407 D3 1.22988 -0.00016 0.00000 0.04820 0.04820 1.27808 D4 1.56595 0.00038 0.00000 0.04389 0.04390 1.60984 D5 -0.57338 0.00013 0.00000 0.04196 0.04197 -0.53142 D6 -2.77143 -0.00003 0.00000 0.03898 0.03898 -2.73245 D7 -2.69113 0.00030 0.00000 0.04886 0.04885 -2.64228 D8 1.45272 0.00005 0.00000 0.04693 0.04692 1.49965 D9 -0.74532 -0.00011 0.00000 0.04394 0.04393 -0.70139 D10 1.72970 -0.00012 0.00000 -0.00283 -0.00283 1.72686 D11 -2.72247 -0.00008 0.00000 0.00123 0.00123 -2.72125 D12 -0.14439 -0.00015 0.00000 -0.00835 -0.00834 -0.15273 D13 -1.52003 -0.00008 0.00000 -0.00028 -0.00028 -1.52031 D14 0.31099 -0.00004 0.00000 0.00378 0.00378 0.31476 D15 2.88907 -0.00011 0.00000 -0.00580 -0.00580 2.88328 D16 -2.60806 0.00002 0.00000 -0.01352 -0.01353 -2.62159 D17 -0.40669 0.00003 0.00000 -0.01301 -0.01301 -0.41970 D18 1.63724 -0.00004 0.00000 -0.01598 -0.01598 1.62127 D19 0.63548 -0.00003 0.00000 -0.01596 -0.01596 0.61952 D20 2.83685 -0.00003 0.00000 -0.01544 -0.01544 2.82141 D21 -1.40240 -0.00009 0.00000 -0.01841 -0.01841 -1.42081 D22 2.36017 -0.00000 0.00000 -0.00981 -0.00981 2.35036 D23 -1.90455 -0.00009 0.00000 -0.01170 -0.01171 -1.91625 D24 0.17450 0.00001 0.00000 -0.01031 -0.01031 0.16418 D25 -0.88677 -0.00000 0.00000 -0.00760 -0.00760 -0.89437 D26 1.13169 -0.00009 0.00000 -0.00949 -0.00949 1.12220 D27 -3.07245 0.00001 0.00000 -0.00810 -0.00810 -3.08055 D28 3.04229 0.00007 0.00000 -0.00204 -0.00203 3.04025 D29 -1.17747 0.00006 0.00000 -0.00252 -0.00252 -1.17999 D30 0.93364 0.00006 0.00000 -0.00333 -0.00333 0.93031 D31 1.48668 -0.00014 0.00000 -0.00731 -0.00732 1.47936 D32 -2.73307 -0.00015 0.00000 -0.00780 -0.00780 -2.74088 D33 -0.62197 -0.00015 0.00000 -0.00861 -0.00861 -0.63058 D34 -1.08776 0.00009 0.00000 0.00367 0.00367 -1.08409 D35 0.97566 0.00009 0.00000 0.00318 0.00319 0.97885 D36 3.08677 0.00009 0.00000 0.00237 0.00238 3.08915 D37 1.56772 0.00002 0.00000 -0.00504 -0.00503 1.56269 D38 3.08025 0.00000 0.00000 -0.00189 -0.00191 3.07835 D39 -0.56857 -0.00002 0.00000 -0.00977 -0.00976 -0.57833 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.085131 0.001800 NO RMS Displacement 0.018571 0.001200 NO Predicted change in Energy=-2.583279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039097 -0.002207 0.008180 2 6 0 0.009068 -0.003528 2.048036 3 6 0 1.189953 0.000148 1.255356 4 6 0 2.077661 1.213962 1.052986 5 1 0 2.776966 1.267864 1.892720 6 1 0 2.650956 1.098766 0.128331 7 1 0 1.524212 2.150070 0.993880 8 1 0 -0.949795 -0.587949 0.146528 9 1 0 -0.264520 1.022493 -0.274148 10 1 0 0.573055 -0.520470 -0.731761 11 6 0 -0.487863 -1.287448 2.625952 12 1 0 -1.573909 -1.285590 2.739422 13 1 0 -0.152046 -2.161025 2.068743 14 1 0 -0.045197 -1.350941 3.631396 15 6 0 -0.703414 1.244030 2.448920 16 1 0 -1.782286 1.139846 2.302635 17 1 0 -0.538323 1.353651 3.530365 18 1 0 -0.346326 2.147527 1.958331 19 8 0 1.860273 -1.198620 1.267921 20 1 0 2.622504 -1.151858 0.665982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040425 0.000000 3 C 1.751004 1.422268 0.000000 4 C 2.655438 2.598362 1.517341 0.000000 5 H 3.618672 3.049890 2.128837 1.094115 0.000000 6 H 2.909117 3.446722 2.147481 1.094041 1.776948 7 H 2.836870 2.836352 2.191406 1.089081 1.776399 8 H 1.091606 2.208325 2.480701 3.637862 4.514641 9 H 1.086524 2.553450 2.345221 2.698843 3.742481 10 H 1.091256 2.883154 2.144817 2.908164 3.865652 11 C 2.950587 1.493110 2.520220 3.913207 4.210269 12 H 3.385617 2.151165 3.390355 4.735587 5.115383 13 H 2.986498 2.163603 2.670811 4.170599 4.513024 14 H 3.866111 2.079783 2.999434 4.211110 4.224422 15 C 2.819864 1.491557 2.560601 3.111899 3.524624 16 H 3.099600 2.140345 3.351107 4.057870 4.579433 17 H 3.807014 2.082995 3.161419 3.605591 3.698700 18 H 2.918704 2.182061 2.732319 2.750801 3.245469 19 O 2.574093 2.337474 1.373510 2.431873 2.704486 20 H 2.972965 3.171558 1.930461 2.458400 2.717316 6 7 8 9 10 6 H 0.000000 7 H 1.767475 0.000000 8 H 3.976273 3.786220 0.000000 9 H 2.944114 2.465539 1.800026 0.000000 10 H 2.771165 3.318782 1.759266 1.814298 0.000000 11 C 4.667367 4.304490 2.617293 3.714335 3.603892 12 H 5.509304 4.944596 2.756687 4.015389 4.152586 13 H 4.716806 4.748759 2.608809 3.954311 3.325660 14 H 5.053887 4.655815 3.680321 4.575430 4.484312 15 C 4.081426 2.810759 2.952602 2.767093 3.854810 16 H 4.937907 3.696799 2.885675 2.992858 4.184716 17 H 4.670150 3.364831 3.922942 3.828701 4.786774 18 H 3.665038 2.104539 3.336111 2.501271 3.898727 19 O 2.683622 3.376648 3.086571 3.438904 2.472962 20 H 2.314128 3.495210 3.653648 3.734508 2.559799 11 12 13 14 15 11 C 0.000000 12 H 1.091958 0.000000 13 H 1.089217 1.799415 0.000000 14 H 1.100410 1.771115 1.763389 0.000000 15 C 2.546799 2.690935 3.470295 2.926667 0.000000 16 H 2.769805 2.473246 3.688922 3.314681 1.093718 17 H 2.792115 2.943402 3.826029 2.751035 1.099452 18 H 3.502114 3.728720 4.314344 3.889615 1.088345 19 O 2.714016 3.737176 2.370014 3.039742 3.732799 20 H 3.678893 4.682619 3.268682 3.993738 4.469998 16 17 18 19 20 16 H 0.000000 17 H 1.760817 0.000000 18 H 1.787721 1.771551 0.000000 19 O 4.450539 4.169651 4.067240 0.000000 20 H 5.228070 4.947028 4.622777 0.972375 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310712 0.136362 1.575222 2 6 0 0.750176 0.049119 -0.165535 3 6 0 -0.664143 -0.095188 -0.124038 4 6 0 -1.644186 0.977381 -0.561570 5 1 0 -1.780664 0.892535 -1.643819 6 1 0 -2.609683 0.812589 -0.074144 7 1 0 -1.313835 1.987967 -0.325603 8 1 0 0.586945 -0.309881 2.007291 9 1 0 -0.384211 1.193478 1.815302 10 1 0 -1.165945 -0.439558 1.932620 11 6 0 1.614077 -1.166248 -0.242567 12 1 0 2.582021 -1.004620 0.236321 13 1 0 1.126142 -2.058407 0.147773 14 1 0 1.793872 -1.334648 -1.315049 15 6 0 1.428359 1.373645 -0.267709 16 1 0 2.261433 1.439462 0.437893 17 1 0 1.862486 1.415268 -1.276964 18 1 0 0.768966 2.231020 -0.146852 19 8 0 -1.089175 -1.381090 -0.352805 20 1 0 -2.055548 -1.426911 -0.255144 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1242036 2.3589755 1.9041529 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7710174256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310712 0.136362 1.575222 2 C 2 1.9255 1.100 0.750176 0.049119 -0.165535 3 C 3 1.9255 1.100 -0.664143 -0.095188 -0.124038 4 C 4 1.9255 1.100 -1.644186 0.977381 -0.561570 5 H 5 1.4430 1.100 -1.780664 0.892535 -1.643819 6 H 6 1.4430 1.100 -2.609683 0.812589 -0.074144 7 H 7 1.4430 1.100 -1.313835 1.987967 -0.325603 8 H 8 1.4430 1.100 0.586945 -0.309881 2.007291 9 H 9 1.4430 1.100 -0.384211 1.193478 1.815302 10 H 10 1.4430 1.100 -1.165945 -0.439558 1.932620 11 C 11 1.9255 1.100 1.614077 -1.166248 -0.242567 12 H 12 1.4430 1.100 2.582021 -1.004620 0.236321 13 H 13 1.4430 1.100 1.126142 -2.058407 0.147773 14 H 14 1.4430 1.100 1.793872 -1.334648 -1.315049 15 C 15 1.9255 1.100 1.428359 1.373645 -0.267709 16 H 16 1.4430 1.100 2.261433 1.439462 0.437893 17 H 17 1.4430 1.100 1.862486 1.415268 -1.276964 18 H 18 1.4430 1.100 0.768966 2.231020 -0.146852 19 O 19 1.7500 1.100 -1.089175 -1.381090 -0.352805 20 H 20 1.4430 1.100 -2.055548 -1.426911 -0.255144 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.01D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000723 -0.000107 -0.000960 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1225 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 1378 1352. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473730766 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0099 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 0.000061186 -0.000154900 0.000057678 2 6 -0.000139460 0.000186669 0.000080060 3 6 -0.000103533 0.000127879 0.000089180 4 6 0.000041766 -0.000112192 0.000050264 5 1 0.000005852 -0.000020944 0.000001086 6 1 -0.000070311 -0.000042324 -0.000046297 7 1 -0.000179650 0.000020656 0.000065308 8 1 -0.000023385 0.000051864 -0.000030586 9 1 0.000032964 0.000068273 0.000025949 10 1 0.000038542 0.000020317 -0.000025097 11 6 -0.000049660 -0.000076057 -0.000034131 12 1 -0.000006650 0.000013914 0.000052721 13 1 -0.000061858 0.000053540 0.000058665 14 1 0.000026576 -0.000024950 0.000009556 15 6 0.000080648 -0.000094145 -0.000064900 16 1 -0.000037110 -0.000007630 0.000018846 17 1 -0.000036640 -0.000023293 0.000004612 18 1 0.000098556 0.000022196 -0.000093792 19 8 0.000257656 0.000013252 -0.000236953 20 1 0.000064511 -0.000022127 0.000017832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257656 RMS 0.000081347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458751 RMS 0.000108805 Search for a saddle point. Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00862 0.00044 0.00116 0.00608 0.00997 Eigenvalues --- 0.01725 0.02579 0.02884 0.04601 0.05361 Eigenvalues --- 0.05629 0.05963 0.06476 0.06873 0.07017 Eigenvalues --- 0.07948 0.07973 0.11373 0.13002 0.13608 Eigenvalues --- 0.15858 0.15973 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16014 0.16041 0.16092 Eigenvalues --- 0.16147 0.16412 0.17396 0.20454 0.25103 Eigenvalues --- 0.25388 0.30322 0.33513 0.33637 0.33671 Eigenvalues --- 0.34028 0.34351 0.34360 0.34390 0.34480 Eigenvalues --- 0.34495 0.34644 0.34872 0.34903 0.35033 Eigenvalues --- 0.35148 0.41786 0.48235 0.52950 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36362 0.31585 -0.30765 0.22037 0.21272 D39 D31 D11 D32 D29 1 0.20677 0.20521 -0.20485 0.19845 -0.17445 RFO step: Lambda0=3.988614887D-07 Lambda=-2.13270935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02020437 RMS(Int)= 0.00039873 Iteration 2 RMS(Cart)= 0.00041058 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30892 -0.00010 0.00000 -0.00204 -0.00204 3.30688 R2 2.06284 -0.00001 0.00000 0.00073 0.00073 2.06357 R3 2.05323 0.00005 0.00000 0.00031 0.00031 2.05355 R4 2.06218 0.00003 0.00000 -0.00020 -0.00020 2.06198 R5 2.68770 0.00013 0.00000 0.00095 0.00095 2.68865 R6 2.82157 0.00009 0.00000 0.00120 0.00120 2.82277 R7 2.81863 -0.00017 0.00000 -0.00048 -0.00048 2.81816 R8 2.86736 -0.00026 0.00000 -0.00184 -0.00184 2.86552 R9 2.59556 0.00017 0.00000 0.00090 0.00090 2.59646 R10 2.06758 0.00000 0.00000 -0.00008 -0.00008 2.06750 R11 2.06744 0.00001 0.00000 0.00009 0.00009 2.06753 R12 2.05806 0.00010 0.00000 0.00045 0.00045 2.05851 R13 2.06350 0.00002 0.00000 -0.00013 -0.00013 2.06337 R14 2.05832 -0.00010 0.00000 -0.00028 -0.00028 2.05804 R15 2.07947 0.00002 0.00000 -0.00011 -0.00011 2.07937 R16 2.06683 0.00003 0.00000 0.00024 0.00024 2.06707 R17 2.07766 -0.00000 0.00000 -0.00007 -0.00007 2.07759 R18 2.05667 0.00010 0.00000 0.00046 0.00046 2.05713 R19 1.83752 0.00003 0.00000 0.00025 0.00025 1.83777 A1 2.08983 0.00011 0.00000 0.01132 0.01131 2.10113 A2 1.90650 -0.00012 0.00000 -0.01291 -0.01289 1.89361 A3 1.66077 -0.00001 0.00000 0.00617 0.00614 1.66691 A4 1.94540 0.00000 0.00000 -0.00565 -0.00564 1.93976 A5 1.87454 0.00001 0.00000 -0.00141 -0.00148 1.87305 A6 1.96936 0.00001 0.00000 0.00531 0.00534 1.97469 A7 2.08780 0.00043 0.00000 0.00241 0.00241 2.09021 A8 2.14628 -0.00046 0.00000 -0.00311 -0.00311 2.14317 A9 2.04454 0.00003 0.00000 0.00066 0.00066 2.04520 A10 1.38389 0.00005 0.00000 -0.00261 -0.00262 1.38127 A11 1.89307 -0.00006 0.00000 -0.00089 -0.00090 1.89218 A12 1.92613 0.00004 0.00000 0.00262 0.00262 1.92875 A13 2.16778 -0.00023 0.00000 -0.00241 -0.00241 2.16537 A14 1.97997 0.00028 0.00000 0.00593 0.00593 1.98590 A15 1.99752 -0.00005 0.00000 -0.00256 -0.00256 1.99495 A16 1.88702 0.00003 0.00000 0.00041 0.00041 1.88743 A17 1.91247 -0.00007 0.00000 -0.00110 -0.00110 1.91137 A18 1.97962 -0.00020 0.00000 -0.00254 -0.00254 1.97708 A19 1.89540 0.00005 0.00000 0.00115 0.00115 1.89655 A20 1.90087 0.00008 0.00000 0.00137 0.00137 1.90224 A21 1.88697 0.00012 0.00000 0.00086 0.00086 1.88782 A22 1.94956 -0.00001 0.00000 0.00039 0.00039 1.94995 A23 1.97039 0.00006 0.00000 0.00047 0.00047 1.97086 A24 1.84355 -0.00000 0.00000 -0.00017 -0.00017 1.84338 A25 1.94031 -0.00001 0.00000 -0.00040 -0.00040 1.93991 A26 1.88099 -0.00002 0.00000 0.00129 0.00129 1.88229 A27 1.87247 -0.00002 0.00000 -0.00160 -0.00160 1.87087 A28 1.93432 0.00004 0.00000 0.00072 0.00072 1.93504 A29 1.85046 0.00003 0.00000 0.00015 0.00015 1.85061 A30 2.00036 -0.00015 0.00000 -0.00193 -0.00193 1.99843 A31 1.86416 -0.00002 0.00000 -0.00045 -0.00045 1.86371 A32 1.92031 0.00006 0.00000 0.00048 0.00048 1.92078 A33 1.88740 0.00006 0.00000 0.00113 0.00113 1.88853 A34 1.91232 0.00008 0.00000 0.00114 0.00114 1.91346 D1 -0.66281 -0.00016 0.00000 0.05420 0.05422 -0.60859 D2 -2.80407 0.00007 0.00000 0.05745 0.05747 -2.74660 D3 1.27808 0.00015 0.00000 0.05953 0.05956 1.33764 D4 1.60984 -0.00018 0.00000 0.04296 0.04297 1.65281 D5 -0.53142 0.00005 0.00000 0.04621 0.04621 -0.48520 D6 -2.73245 0.00014 0.00000 0.04829 0.04830 -2.68415 D7 -2.64228 -0.00021 0.00000 0.04791 0.04788 -2.59440 D8 1.49965 0.00002 0.00000 0.05116 0.05113 1.55077 D9 -0.70139 0.00011 0.00000 0.05324 0.05321 -0.64818 D10 1.72686 0.00005 0.00000 0.00637 0.00637 1.73323 D11 -2.72125 0.00000 0.00000 0.00362 0.00362 -2.71763 D12 -0.15273 0.00000 0.00000 0.00490 0.00490 -0.14783 D13 -1.52031 0.00005 0.00000 0.00597 0.00597 -1.51434 D14 0.31476 0.00001 0.00000 0.00322 0.00322 0.31798 D15 2.88328 0.00001 0.00000 0.00450 0.00450 2.88778 D16 -2.62159 -0.00006 0.00000 -0.02779 -0.02779 -2.64938 D17 -0.41970 -0.00004 0.00000 -0.02764 -0.02764 -0.44734 D18 1.62127 -0.00004 0.00000 -0.02943 -0.02943 1.59184 D19 0.61952 -0.00004 0.00000 -0.02718 -0.02718 0.59235 D20 2.82141 -0.00001 0.00000 -0.02703 -0.02703 2.79439 D21 -1.42081 -0.00001 0.00000 -0.02882 -0.02882 -1.44962 D22 2.35036 -0.00003 0.00000 -0.00996 -0.00996 2.34040 D23 -1.91625 -0.00002 0.00000 -0.01005 -0.01005 -1.92630 D24 0.16418 -0.00002 0.00000 -0.00967 -0.00967 0.15451 D25 -0.89437 0.00000 0.00000 -0.01024 -0.01024 -0.90461 D26 1.12220 0.00001 0.00000 -0.01033 -0.01033 1.11187 D27 -3.08055 0.00001 0.00000 -0.00996 -0.00996 -3.09050 D28 3.04025 0.00000 0.00000 -0.00057 -0.00057 3.03969 D29 -1.17999 0.00004 0.00000 0.00043 0.00043 -1.17955 D30 0.93031 0.00001 0.00000 -0.00096 -0.00096 0.92935 D31 1.47936 0.00006 0.00000 0.00410 0.00409 1.48346 D32 -2.74088 0.00010 0.00000 0.00510 0.00509 -2.73578 D33 -0.63058 0.00007 0.00000 0.00370 0.00370 -0.62688 D34 -1.08409 -0.00004 0.00000 0.00036 0.00036 -1.08373 D35 0.97885 0.00001 0.00000 0.00136 0.00136 0.98021 D36 3.08915 -0.00002 0.00000 -0.00004 -0.00003 3.08911 D37 1.56269 -0.00006 0.00000 -0.00508 -0.00509 1.55761 D38 3.07835 0.00011 0.00000 -0.00492 -0.00492 3.07343 D39 -0.57833 0.00003 0.00000 -0.00406 -0.00406 -0.58239 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.084551 0.001800 NO RMS Displacement 0.020211 0.001200 NO Predicted change in Energy=-1.077817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036990 -0.000827 0.010676 2 6 0 0.009332 -0.007358 2.046911 3 6 0 1.192159 -0.000537 1.256243 4 6 0 2.074473 1.216705 1.058212 5 1 0 2.774328 1.270326 1.897452 6 1 0 2.646288 1.106796 0.131939 7 1 0 1.514863 2.149666 1.003159 8 1 0 -0.973146 -0.543206 0.158603 9 1 0 -0.222711 1.026608 -0.290623 10 1 0 0.551668 -0.561433 -0.717207 11 6 0 -0.485962 -1.290726 2.629088 12 1 0 -1.569175 -1.280914 2.766114 13 1 0 -0.169692 -2.164277 2.060797 14 1 0 -0.020881 -1.363856 3.623638 15 6 0 -0.705953 1.240429 2.441096 16 1 0 -1.783575 1.138127 2.283728 17 1 0 -0.552234 1.349260 3.524257 18 1 0 -0.341543 2.142919 1.953509 19 8 0 1.870424 -1.195421 1.263508 20 1 0 2.630199 -1.143559 0.658678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.036772 0.000000 3 C 1.749927 1.422773 0.000000 4 C 2.652921 2.596279 1.516368 0.000000 5 H 3.616526 3.049593 2.128262 1.094073 0.000000 6 H 2.905428 3.444124 2.145865 1.094091 1.777687 7 H 2.831588 2.829982 2.188964 1.089317 1.777428 8 H 1.091992 2.195017 2.487538 3.632432 4.511768 9 H 1.086690 2.566513 2.334454 2.670683 3.718778 10 H 1.091151 2.870797 2.149265 2.938167 3.889987 11 C 2.953218 1.493747 2.522971 3.912887 4.209960 12 H 3.402742 2.151949 3.397653 4.736159 5.111694 13 H 2.983475 2.164381 2.680246 4.180011 4.526636 14 H 3.861555 2.080161 2.989092 4.198954 4.210918 15 C 2.809835 1.491304 2.558652 3.105431 3.522612 16 H 3.084566 2.140732 3.347727 4.048777 4.576151 17 H 3.799140 2.082864 3.163661 3.605349 3.703882 18 H 2.909123 2.180717 2.726320 2.737985 3.236234 19 O 2.575824 2.342835 1.373989 2.429431 2.701636 20 H 2.973153 3.176018 1.931721 2.457500 2.717016 6 7 8 9 10 6 H 0.000000 7 H 1.768255 0.000000 8 H 3.977879 3.762317 0.000000 9 H 2.901059 2.440142 1.797018 0.000000 10 H 2.809176 3.352232 1.758532 1.817556 0.000000 11 C 4.668496 4.299214 2.626677 3.736850 3.578581 12 H 5.514541 4.938440 2.774631 4.059712 4.141154 13 H 4.727595 4.750414 2.625214 3.964055 3.287367 14 H 5.040821 4.644380 3.686020 4.590914 4.451364 15 C 4.072786 2.797570 2.909041 2.782361 3.847492 16 H 4.924923 3.680049 2.828398 3.012643 4.165030 17 H 4.668743 3.357004 3.884099 3.842655 4.781147 18 H 3.649494 2.085535 3.291789 2.509262 3.904365 19 O 2.680040 3.373991 3.119629 3.425485 2.462578 20 H 2.311235 3.493992 3.687085 3.708085 2.559731 11 12 13 14 15 11 C 0.000000 12 H 1.091890 0.000000 13 H 1.089070 1.798988 0.000000 14 H 1.100354 1.771847 1.762184 0.000000 15 C 2.547642 2.684764 3.467597 2.941093 0.000000 16 H 2.775320 2.475970 3.682417 3.341014 1.093846 17 H 2.788413 2.920063 3.825311 2.766445 1.099414 18 H 3.502453 3.726934 4.311958 3.897387 1.088588 19 O 2.725150 3.754461 2.395083 3.029128 3.736013 20 H 3.689801 4.700521 3.293508 3.983434 4.471054 16 17 18 19 20 16 H 0.000000 17 H 1.760593 0.000000 18 H 1.788324 1.772438 0.000000 19 O 4.453987 4.177997 4.063670 0.000000 20 H 5.227646 4.955157 4.616143 0.972506 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305933 0.146181 1.572312 2 6 0 0.750515 0.045363 -0.166134 3 6 0 -0.664471 -0.096930 -0.123150 4 6 0 -1.639930 0.976600 -0.565175 5 1 0 -1.779936 0.885371 -1.646410 6 1 0 -2.604210 0.819371 -0.072756 7 1 0 -1.301961 1.986360 -0.335451 8 1 0 0.614949 -0.250759 2.004588 9 1 0 -0.423200 1.201926 1.801541 10 1 0 -1.129128 -0.467006 1.942395 11 6 0 1.615889 -1.169731 -0.243308 12 1 0 2.594436 -0.998428 0.209819 13 1 0 1.139990 -2.056528 0.172847 14 1 0 1.769367 -1.356420 -1.316793 15 6 0 1.426248 1.370700 -0.270316 16 1 0 2.253954 1.443086 0.441135 17 1 0 1.868168 1.407963 -1.276312 18 1 0 0.762200 2.226036 -0.158669 19 8 0 -1.099157 -1.381520 -0.343881 20 1 0 -2.065284 -1.421903 -0.240265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1265963 2.3594807 1.9032560 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7920713725 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.305933 0.146181 1.572312 2 C 2 1.9255 1.100 0.750515 0.045363 -0.166134 3 C 3 1.9255 1.100 -0.664471 -0.096930 -0.123150 4 C 4 1.9255 1.100 -1.639930 0.976600 -0.565175 5 H 5 1.4430 1.100 -1.779936 0.885371 -1.646410 6 H 6 1.4430 1.100 -2.604210 0.819371 -0.072756 7 H 7 1.4430 1.100 -1.301961 1.986360 -0.335451 8 H 8 1.4430 1.100 0.614949 -0.250759 2.004588 9 H 9 1.4430 1.100 -0.423200 1.201926 1.801541 10 H 10 1.4430 1.100 -1.129128 -0.467006 1.942395 11 C 11 1.9255 1.100 1.615889 -1.169731 -0.243308 12 H 12 1.4430 1.100 2.594436 -0.998428 0.209819 13 H 13 1.4430 1.100 1.139990 -2.056528 0.172847 14 H 14 1.4430 1.100 1.769367 -1.356420 -1.316793 15 C 15 1.9255 1.100 1.426248 1.370700 -0.270316 16 H 16 1.4430 1.100 2.253954 1.443086 0.441135 17 H 17 1.4430 1.100 1.868168 1.407963 -1.276312 18 H 18 1.4430 1.100 0.762200 2.226036 -0.158669 19 O 19 1.7500 1.100 -1.099157 -1.381520 -0.343881 20 H 20 1.4430 1.100 -2.065284 -1.421903 -0.240265 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.05D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002393 -0.001046 0.000335 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1352 554. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1362 190. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473712471 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0099 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 -0.000203037 -0.000175605 -0.000366691 2 6 0.000265863 -0.000454231 -0.000440564 3 6 0.000184098 -0.000288996 0.000045431 4 6 0.000048613 0.000386264 -0.000185933 5 1 0.000037942 0.000030637 -0.000039896 6 1 0.000065625 0.000136112 0.000012660 7 1 0.000324784 -0.000012360 0.000043704 8 1 0.000071438 -0.000044754 0.000087605 9 1 -0.000075118 -0.000081815 -0.000034542 10 1 -0.000034000 0.000133923 0.000017518 11 6 0.000103004 0.000252562 -0.000136693 12 1 0.000041396 -0.000039430 -0.000074072 13 1 0.000130538 -0.000139421 -0.000173856 14 1 0.000038825 0.000013335 0.000018694 15 6 0.000157057 0.000244350 0.000341614 16 1 0.000047955 -0.000041212 -0.000007929 17 1 -0.000026321 0.000080209 0.000003223 18 1 -0.000220651 -0.000055740 0.000164656 19 8 -0.000854036 -0.000116930 0.000517874 20 1 -0.000103975 0.000173102 0.000207198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854036 RMS 0.000213001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059170 RMS 0.000266804 Search for a saddle point. Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00946 -0.00096 0.00075 0.00597 0.01039 Eigenvalues --- 0.01724 0.02637 0.02925 0.04596 0.05341 Eigenvalues --- 0.05617 0.05963 0.06475 0.06873 0.07011 Eigenvalues --- 0.07948 0.07972 0.11486 0.13027 0.13405 Eigenvalues --- 0.15858 0.15970 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16020 0.16060 0.16094 Eigenvalues --- 0.16134 0.16468 0.17388 0.20344 0.25167 Eigenvalues --- 0.25463 0.30355 0.33513 0.33638 0.33684 Eigenvalues --- 0.34016 0.34351 0.34360 0.34390 0.34482 Eigenvalues --- 0.34494 0.34644 0.34874 0.34907 0.35037 Eigenvalues --- 0.35146 0.41818 0.48219 0.52951 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.36212 0.32373 -0.30621 0.21757 0.21700 D39 D31 D11 D32 D29 1 0.20461 0.20000 -0.19899 0.19371 -0.17631 RFO step: Lambda0=6.224364432D-07 Lambda=-9.69015501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09779017 RMS(Int)= 0.01574015 Iteration 2 RMS(Cart)= 0.02010149 RMS(Int)= 0.00052626 Iteration 3 RMS(Cart)= 0.00055768 RMS(Int)= 0.00007175 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00038 0.00000 0.00423 0.00423 3.31112 R2 2.06357 -0.00002 0.00000 0.00075 0.00075 2.06432 R3 2.05355 -0.00006 0.00000 -0.00052 -0.00052 2.05302 R4 2.06198 -0.00010 0.00000 -0.00104 -0.00104 2.06093 R5 2.68865 -0.00062 0.00000 -0.00872 -0.00872 2.67993 R6 2.82277 -0.00033 0.00000 -0.00426 -0.00426 2.81852 R7 2.81816 0.00035 0.00000 0.00282 0.00282 2.82097 R8 2.86552 0.00073 0.00000 0.01180 0.01180 2.87732 R9 2.59646 -0.00052 0.00000 -0.00581 -0.00581 2.59065 R10 2.06750 -0.00001 0.00000 -0.00063 -0.00063 2.06687 R11 2.06753 0.00001 0.00000 -0.00022 -0.00022 2.06731 R12 2.05851 -0.00018 0.00000 -0.00251 -0.00251 2.05600 R13 2.06337 -0.00005 0.00000 -0.00154 -0.00154 2.06183 R14 2.05804 0.00024 0.00000 0.00449 0.00449 2.06254 R15 2.07937 0.00004 0.00000 0.00024 0.00024 2.07961 R16 2.06707 -0.00004 0.00000 0.00328 0.00328 2.07035 R17 2.07759 0.00001 0.00000 -0.00218 -0.00218 2.07541 R18 2.05713 -0.00019 0.00000 -0.00381 -0.00381 2.05332 R19 1.83777 -0.00020 0.00000 -0.00153 -0.00153 1.83624 A1 2.10113 -0.00024 0.00000 0.00358 0.00343 2.10456 A2 1.89361 0.00020 0.00000 -0.02293 -0.02303 1.87058 A3 1.66691 0.00004 0.00000 0.01646 0.01646 1.68337 A4 1.93976 0.00000 0.00000 -0.00755 -0.00774 1.93202 A5 1.87305 0.00004 0.00000 0.00298 0.00288 1.87593 A6 1.97469 -0.00006 0.00000 0.01364 0.01379 1.98848 A7 2.09021 -0.00106 0.00000 -0.02479 -0.02479 2.06542 A8 2.14317 0.00093 0.00000 0.02188 0.02186 2.16502 A9 2.04520 0.00012 0.00000 0.00200 0.00199 2.04719 A10 1.38127 0.00008 0.00000 0.00641 0.00640 1.38768 A11 1.89218 0.00009 0.00000 0.00394 0.00375 1.89593 A12 1.92875 -0.00019 0.00000 0.00915 0.00922 1.93797 A13 2.16537 0.00042 0.00000 0.01852 0.01842 2.18379 A14 1.98590 -0.00075 0.00000 -0.03441 -0.03437 1.95153 A15 1.99495 0.00029 0.00000 0.00396 0.00387 1.99883 A16 1.88743 -0.00002 0.00000 0.00260 0.00257 1.89000 A17 1.91137 0.00014 0.00000 -0.00124 -0.00123 1.91013 A18 1.97708 0.00035 0.00000 0.01057 0.01055 1.98763 A19 1.89655 -0.00010 0.00000 -0.00474 -0.00474 1.89181 A20 1.90224 -0.00017 0.00000 -0.00035 -0.00040 1.90185 A21 1.88782 -0.00021 0.00000 -0.00739 -0.00739 1.88044 A22 1.94995 0.00006 0.00000 0.00463 0.00463 1.95458 A23 1.97086 -0.00015 0.00000 -0.00479 -0.00481 1.96605 A24 1.84338 -0.00003 0.00000 -0.00317 -0.00319 1.84019 A25 1.93991 0.00003 0.00000 0.00009 0.00010 1.94000 A26 1.88229 0.00005 0.00000 0.01064 0.01063 1.89292 A27 1.87087 0.00004 0.00000 -0.00730 -0.00734 1.86352 A28 1.93504 -0.00016 0.00000 -0.00978 -0.00977 1.92527 A29 1.85061 0.00010 0.00000 0.00756 0.00749 1.85810 A30 1.99843 0.00030 0.00000 0.00823 0.00818 2.00661 A31 1.86371 -0.00002 0.00000 -0.01204 -0.01204 1.85167 A32 1.92078 -0.00009 0.00000 -0.00332 -0.00331 1.91748 A33 1.88853 -0.00013 0.00000 0.00883 0.00871 1.89724 A34 1.91346 -0.00026 0.00000 -0.00763 -0.00763 1.90583 D1 -0.60859 0.00038 0.00000 0.12492 0.12489 -0.48370 D2 -2.74660 -0.00008 0.00000 0.10372 0.10372 -2.64288 D3 1.33764 -0.00039 0.00000 0.08968 0.08967 1.42731 D4 1.65281 0.00037 0.00000 0.09326 0.09334 1.74614 D5 -0.48520 -0.00009 0.00000 0.07206 0.07216 -0.41304 D6 -2.68415 -0.00039 0.00000 0.05802 0.05811 -2.62604 D7 -2.59440 0.00038 0.00000 0.10876 0.10867 -2.48573 D8 1.55077 -0.00008 0.00000 0.08755 0.08749 1.63827 D9 -0.64818 -0.00038 0.00000 0.07351 0.07344 -0.57473 D10 1.73323 -0.00020 0.00000 -0.00989 -0.00996 1.72328 D11 -2.71763 -0.00005 0.00000 -0.00131 -0.00129 -2.71892 D12 -0.14783 -0.00007 0.00000 -0.02454 -0.02448 -0.17231 D13 -1.51434 -0.00027 0.00000 -0.02022 -0.02029 -1.53463 D14 0.31798 -0.00011 0.00000 -0.01163 -0.01163 0.30635 D15 2.88778 -0.00013 0.00000 -0.03487 -0.03481 2.85296 D16 -2.64938 0.00006 0.00000 -0.12788 -0.12780 -2.77718 D17 -0.44734 0.00003 0.00000 -0.12782 -0.12777 -0.57511 D18 1.59184 -0.00001 0.00000 -0.14112 -0.14103 1.45081 D19 0.59235 0.00006 0.00000 -0.11944 -0.11951 0.47284 D20 2.79439 0.00003 0.00000 -0.11939 -0.11948 2.67491 D21 -1.44962 -0.00001 0.00000 -0.13268 -0.13274 -1.58236 D22 2.34040 0.00009 0.00000 -0.24212 -0.24206 2.09834 D23 -1.92630 0.00004 0.00000 -0.25701 -0.25699 -2.18329 D24 0.15451 0.00012 0.00000 -0.23604 -0.23593 -0.08142 D25 -0.90461 -0.00004 0.00000 -0.25378 -0.25385 -1.15846 D26 1.11187 -0.00008 0.00000 -0.26866 -0.26877 0.84310 D27 -3.09050 -0.00001 0.00000 -0.24769 -0.24771 2.94498 D28 3.03969 0.00013 0.00000 -0.00704 -0.00701 3.03268 D29 -1.17955 0.00007 0.00000 -0.01193 -0.01191 -1.19146 D30 0.92935 0.00013 0.00000 -0.01518 -0.01518 0.91417 D31 1.48346 -0.00017 0.00000 -0.02367 -0.02375 1.45971 D32 -2.73578 -0.00022 0.00000 -0.02856 -0.02864 -2.76442 D33 -0.62688 -0.00016 0.00000 -0.03181 -0.03191 -0.65879 D34 -1.08373 0.00015 0.00000 0.01067 0.01075 -1.07299 D35 0.98021 0.00009 0.00000 0.00578 0.00585 0.98606 D36 3.08911 0.00016 0.00000 0.00253 0.00258 3.09170 D37 1.55761 0.00023 0.00000 -0.01130 -0.01118 1.54642 D38 3.07343 -0.00002 0.00000 -0.01216 -0.01244 3.06099 D39 -0.58239 0.00005 0.00000 -0.02649 -0.02633 -0.60872 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.476386 0.001800 NO RMS Displacement 0.111115 0.001200 NO Predicted change in Energy=-3.557546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042519 -0.012842 0.005008 2 6 0 0.008389 0.012662 2.047813 3 6 0 1.184487 0.019659 1.255404 4 6 0 2.079694 1.229949 1.027031 5 1 0 2.771881 1.308867 1.870191 6 1 0 2.663634 1.083776 0.113560 7 1 0 1.536259 2.167142 0.926708 8 1 0 -1.019764 -0.461748 0.196825 9 1 0 -0.152392 1.003359 -0.363174 10 1 0 0.494009 -0.674521 -0.675965 11 6 0 -0.449072 -1.284531 2.624506 12 1 0 -1.506985 -1.262892 2.890572 13 1 0 -0.222682 -2.134717 1.978604 14 1 0 0.138951 -1.419494 3.544871 15 6 0 -0.727162 1.243614 2.462728 16 1 0 -1.755165 1.217896 2.084772 17 1 0 -0.804327 1.205865 3.557623 18 1 0 -0.252747 2.179035 2.178901 19 8 0 1.850877 -1.176532 1.322181 20 1 0 2.606505 -1.155825 0.711616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.043599 0.000000 3 C 1.752168 1.418156 0.000000 4 C 2.663241 2.610381 1.522613 0.000000 5 H 3.625834 3.057546 2.135378 1.093741 0.000000 6 H 2.921921 3.455279 2.150356 1.093976 1.774299 7 H 2.845066 2.869329 2.200788 1.087988 1.775826 8 H 1.092391 2.169866 2.492201 3.627357 4.506862 9 H 1.086414 2.611550 2.318341 2.639360 3.692239 10 H 1.090599 2.850793 2.165372 3.006925 3.950372 11 C 2.940110 1.491494 2.498772 3.907581 4.203480 12 H 3.468972 2.152589 3.400402 4.748822 5.095470 13 H 2.903428 2.160884 2.672916 4.186574 4.564804 14 H 3.813428 2.075885 2.899304 4.138303 4.144977 15 C 2.843908 1.492794 2.571011 3.152754 3.549459 16 H 2.961975 2.136370 3.281033 3.978079 4.533042 17 H 3.832320 2.088963 3.265375 3.836933 3.955667 18 H 3.094242 2.185989 2.753433 2.769089 3.162415 19 O 2.583421 2.309868 1.370915 2.435286 2.706617 20 H 2.970359 3.146585 1.923436 2.463520 2.728434 6 7 8 9 10 6 H 0.000000 7 H 1.762346 0.000000 8 H 3.995373 3.738588 0.000000 9 H 2.857227 2.422752 1.792337 0.000000 10 H 2.902108 3.424893 1.760269 1.825090 0.000000 11 C 4.647867 4.328753 2.626080 3.774744 3.486348 12 H 5.532876 4.988309 2.852278 4.190189 4.131628 13 H 4.708282 4.765118 2.570779 3.916170 3.113287 14 H 4.941082 4.655234 3.670056 4.607376 4.300757 15 C 4.128152 2.887098 2.850999 2.893753 3.875810 16 H 4.840398 3.616027 2.631798 2.933828 4.032580 17 H 4.889094 3.650221 3.757966 3.979784 4.810904 18 H 3.737714 2.183729 3.389790 2.802576 4.104960 19 O 2.688928 3.381647 3.165110 3.406675 2.466920 20 H 2.318782 3.497685 3.727812 3.664528 2.572873 11 12 13 14 15 11 C 0.000000 12 H 1.091073 0.000000 13 H 1.091447 1.800333 0.000000 14 H 1.100480 1.778126 1.759407 0.000000 15 C 2.548534 2.659652 3.449927 3.002221 0.000000 16 H 2.873906 2.620157 3.687790 3.560252 1.095584 17 H 2.683093 2.652064 3.740467 2.789703 1.098259 18 H 3.497628 3.731816 4.318504 3.868942 1.086573 19 O 2.645274 3.707094 2.376690 2.816039 3.715406 20 H 3.607251 4.656191 3.250814 3.766388 4.465091 16 17 18 19 20 16 H 0.000000 17 H 1.753148 0.000000 18 H 1.786032 1.775437 0.000000 19 O 4.395267 4.209884 4.052041 0.000000 20 H 5.152114 5.031015 4.631365 0.971696 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312668 0.154665 1.582414 2 6 0 0.745957 0.061174 -0.163114 3 6 0 -0.663403 -0.089581 -0.116827 4 6 0 -1.671840 0.961096 -0.561221 5 1 0 -1.802190 0.875506 -1.643789 6 1 0 -2.635471 0.766986 -0.081098 7 1 0 -1.380587 1.981162 -0.319653 8 1 0 0.657057 -0.130930 1.996403 9 1 0 -0.536626 1.193051 1.810215 10 1 0 -1.051999 -0.551100 1.962796 11 6 0 1.587724 -1.168294 -0.229362 12 1 0 2.610840 -0.981168 0.100270 13 1 0 1.147482 -2.008611 0.310372 14 1 0 1.610457 -1.450743 -1.292736 15 6 0 1.442096 1.375269 -0.293416 16 1 0 2.097667 1.545359 0.567746 17 1 0 2.102455 1.292354 -1.167044 18 1 0 0.785967 2.230136 -0.432471 19 8 0 -1.045564 -1.383614 -0.359396 20 1 0 -2.007747 -1.459063 -0.246690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1157251 2.3650235 1.9115239 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9996848728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.312668 0.154665 1.582414 2 C 2 1.9255 1.100 0.745957 0.061174 -0.163114 3 C 3 1.9255 1.100 -0.663403 -0.089581 -0.116827 4 C 4 1.9255 1.100 -1.671840 0.961096 -0.561221 5 H 5 1.4430 1.100 -1.802190 0.875506 -1.643789 6 H 6 1.4430 1.100 -2.635471 0.766986 -0.081098 7 H 7 1.4430 1.100 -1.380587 1.981162 -0.319653 8 H 8 1.4430 1.100 0.657057 -0.130930 1.996403 9 H 9 1.4430 1.100 -0.536626 1.193051 1.810215 10 H 10 1.4430 1.100 -1.051999 -0.551100 1.962796 11 C 11 1.9255 1.100 1.587724 -1.168294 -0.229362 12 H 12 1.4430 1.100 2.610840 -0.981168 0.100270 13 H 13 1.4430 1.100 1.147482 -2.008611 0.310372 14 H 14 1.4430 1.100 1.610457 -1.450743 -1.292736 15 C 15 1.9255 1.100 1.442096 1.375269 -0.293416 16 H 16 1.4430 1.100 2.097667 1.545359 0.567746 17 H 17 1.4430 1.100 2.102455 1.292354 -1.167044 18 H 18 1.4430 1.100 0.785967 2.230136 -0.432471 19 O 19 1.7500 1.100 -1.045564 -1.383614 -0.359396 20 H 20 1.4430 1.100 -2.007747 -1.459063 -0.246690 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.01D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 0.005155 0.001261 -0.003645 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1342 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1065 74. Error on total polarization charges = 0.00584 SCF Done: E(RB3LYP) = -311.472655517 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0098 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 0.000149814 -0.000063023 0.001395093 2 6 -0.002780755 0.003211230 0.002439016 3 6 0.000885896 0.002800254 0.000455250 4 6 -0.000314687 -0.002423741 0.000379089 5 1 -0.000042909 -0.000286274 0.000315046 6 1 -0.000096772 -0.000464039 -0.000355845 7 1 -0.001965764 0.000272717 0.000512538 8 1 0.000295886 -0.000109209 -0.000554830 9 1 -0.000153103 0.000272437 -0.000119224 10 1 0.000269574 0.000315548 -0.000155454 11 6 -0.001117066 -0.001491132 -0.000093441 12 1 -0.000343529 0.000216669 -0.000098424 13 1 -0.000504523 0.000585681 0.001173830 14 1 -0.000409944 -0.000197506 0.000247213 15 6 -0.001020488 -0.001636747 0.000112862 16 1 -0.000241935 0.000208773 0.000550970 17 1 0.000494319 0.000107671 -0.000447497 18 1 0.001112111 0.000810522 -0.001794678 19 8 0.004563669 -0.001089287 -0.003829302 20 1 0.001220206 -0.001040546 -0.000132213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563669 RMS 0.001298989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006266039 RMS 0.001621918 Search for a saddle point. Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00947 0.00069 0.00118 0.00599 0.01042 Eigenvalues --- 0.01725 0.02667 0.02979 0.04596 0.05342 Eigenvalues --- 0.05617 0.05965 0.06475 0.06873 0.07012 Eigenvalues --- 0.07948 0.07973 0.11614 0.13064 0.13406 Eigenvalues --- 0.15861 0.15969 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16021 0.16080 0.16100 Eigenvalues --- 0.16146 0.16518 0.17396 0.20348 0.25218 Eigenvalues --- 0.25607 0.30401 0.33513 0.33638 0.33698 Eigenvalues --- 0.34016 0.34351 0.34360 0.34390 0.34482 Eigenvalues --- 0.34494 0.34644 0.34875 0.34913 0.35047 Eigenvalues --- 0.35146 0.41910 0.48271 0.52954 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36244 0.32344 -0.30524 0.21845 0.21783 D39 D31 D11 D32 D29 1 0.20214 0.20123 -0.19914 0.19494 -0.17561 RFO step: Lambda0=4.943471552D-06 Lambda=-1.70185474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06327631 RMS(Int)= 0.00296750 Iteration 2 RMS(Cart)= 0.00311961 RMS(Int)= 0.00005602 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00005571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31112 -0.00080 0.00000 -0.00028 -0.00028 3.31084 R2 2.06432 -0.00032 0.00000 -0.00081 -0.00081 2.06351 R3 2.05302 0.00032 0.00000 0.00047 0.00047 2.05349 R4 2.06093 0.00003 0.00000 0.00045 0.00045 2.06138 R5 2.67993 0.00515 0.00000 0.00891 0.00891 2.68884 R6 2.81852 0.00198 0.00000 0.00517 0.00517 2.82369 R7 2.82097 -0.00103 0.00000 -0.00146 -0.00146 2.81951 R8 2.87732 -0.00386 0.00000 -0.01102 -0.01102 2.86630 R9 2.59065 0.00447 0.00000 0.00599 0.00599 2.59665 R10 2.06687 0.00020 0.00000 0.00055 0.00055 2.06743 R11 2.06731 0.00030 0.00000 0.00057 0.00057 2.06788 R12 2.05600 0.00117 0.00000 0.00253 0.00253 2.05853 R13 2.06183 0.00031 0.00000 0.00113 0.00113 2.06296 R14 2.06254 -0.00125 0.00000 -0.00364 -0.00364 2.05890 R15 2.07961 0.00001 0.00000 -0.00021 -0.00021 2.07940 R16 2.07035 0.00003 0.00000 -0.00176 -0.00176 2.06860 R17 2.07541 -0.00048 0.00000 0.00034 0.00034 2.07575 R18 2.05332 0.00165 0.00000 0.00383 0.00383 2.05715 R19 1.83624 0.00101 0.00000 0.00153 0.00153 1.83777 A1 2.10456 0.00069 0.00000 0.00247 0.00240 2.10696 A2 1.87058 -0.00001 0.00000 0.01304 0.01298 1.88356 A3 1.68337 -0.00026 0.00000 -0.01103 -0.01101 1.67236 A4 1.93202 -0.00024 0.00000 0.00393 0.00382 1.93584 A5 1.87593 -0.00006 0.00000 -0.00273 -0.00274 1.87319 A6 1.98848 -0.00013 0.00000 -0.00900 -0.00894 1.97954 A7 2.06542 0.00627 0.00000 0.02215 0.02215 2.08756 A8 2.16502 -0.00551 0.00000 -0.01852 -0.01855 2.14648 A9 2.04719 -0.00073 0.00000 -0.00260 -0.00262 2.04458 A10 1.38768 -0.00031 0.00000 -0.00809 -0.00812 1.37955 A11 1.89593 0.00012 0.00000 -0.00390 -0.00408 1.89184 A12 1.93797 0.00038 0.00000 -0.00627 -0.00619 1.93177 A13 2.18379 -0.00301 0.00000 -0.01716 -0.01726 2.16653 A14 1.95153 0.00444 0.00000 0.03322 0.03325 1.98478 A15 1.99883 -0.00135 0.00000 -0.00433 -0.00439 1.99444 A16 1.89000 -0.00007 0.00000 -0.00218 -0.00220 1.88780 A17 1.91013 -0.00015 0.00000 0.00151 0.00151 1.91164 A18 1.98763 -0.00223 0.00000 -0.01087 -0.01089 1.97674 A19 1.89181 0.00042 0.00000 0.00414 0.00414 1.89595 A20 1.90185 0.00093 0.00000 0.00120 0.00116 1.90301 A21 1.88044 0.00122 0.00000 0.00688 0.00689 1.88733 A22 1.95458 -0.00076 0.00000 -0.00489 -0.00489 1.94969 A23 1.96605 0.00100 0.00000 0.00501 0.00500 1.97105 A24 1.84019 0.00057 0.00000 0.00376 0.00374 1.84393 A25 1.94000 -0.00024 0.00000 -0.00152 -0.00152 1.93849 A26 1.89292 -0.00020 0.00000 -0.00591 -0.00592 1.88700 A27 1.86352 -0.00036 0.00000 0.00382 0.00379 1.86731 A28 1.92527 0.00105 0.00000 0.00705 0.00706 1.93233 A29 1.85810 0.00009 0.00000 -0.00214 -0.00217 1.85593 A30 2.00661 -0.00193 0.00000 -0.00900 -0.00902 1.99759 A31 1.85167 -0.00008 0.00000 0.00669 0.00668 1.85834 A32 1.91748 0.00020 0.00000 0.00082 0.00083 1.91831 A33 1.89724 0.00080 0.00000 -0.00242 -0.00247 1.89478 A34 1.90583 0.00226 0.00000 0.00961 0.00961 1.91544 D1 -0.48370 -0.00289 0.00000 -0.07544 -0.07548 -0.55917 D2 -2.64288 0.00037 0.00000 -0.05504 -0.05506 -2.69794 D3 1.42731 0.00175 0.00000 -0.04218 -0.04220 1.38511 D4 1.74614 -0.00267 0.00000 -0.05481 -0.05478 1.69136 D5 -0.41304 0.00060 0.00000 -0.03441 -0.03437 -0.44741 D6 -2.62604 0.00197 0.00000 -0.02156 -0.02151 -2.64755 D7 -2.48573 -0.00291 0.00000 -0.06532 -0.06534 -2.55108 D8 1.63827 0.00035 0.00000 -0.04491 -0.04493 1.59333 D9 -0.57473 0.00173 0.00000 -0.03206 -0.03207 -0.60680 D10 1.72328 0.00039 0.00000 0.01045 0.01037 1.73365 D11 -2.71892 0.00031 0.00000 0.00014 0.00016 -2.71876 D12 -0.17231 0.00036 0.00000 0.02214 0.02221 -0.15011 D13 -1.53463 0.00065 0.00000 0.02118 0.02110 -1.51354 D14 0.30635 0.00058 0.00000 0.01087 0.01089 0.31724 D15 2.85296 0.00062 0.00000 0.03287 0.03293 2.88589 D16 -2.77718 0.00004 0.00000 0.06144 0.06150 -2.71567 D17 -0.57511 -0.00010 0.00000 0.05944 0.05949 -0.51561 D18 1.45081 0.00033 0.00000 0.06883 0.06891 1.51971 D19 0.47284 0.00015 0.00000 0.05266 0.05260 0.52544 D20 2.67491 0.00002 0.00000 0.05067 0.05059 2.72550 D21 -1.58236 0.00044 0.00000 0.06005 0.06000 -1.52236 D22 2.09834 -0.00003 0.00000 0.11846 0.11851 2.21685 D23 -2.18329 0.00044 0.00000 0.12866 0.12871 -2.05459 D24 -0.08142 0.00033 0.00000 0.11852 0.11860 0.03718 D25 -1.15846 0.00067 0.00000 0.13063 0.13055 -1.02790 D26 0.84310 0.00114 0.00000 0.14082 0.14075 0.98385 D27 2.94498 0.00102 0.00000 0.13068 0.13064 3.07562 D28 3.03268 -0.00045 0.00000 0.00357 0.00360 3.03628 D29 -1.19146 -0.00007 0.00000 0.00813 0.00815 -1.18331 D30 0.91417 -0.00012 0.00000 0.01075 0.01075 0.92492 D31 1.45971 0.00088 0.00000 0.02240 0.02233 1.48205 D32 -2.76442 0.00125 0.00000 0.02696 0.02688 -2.73754 D33 -0.65879 0.00121 0.00000 0.02958 0.02948 -0.62930 D34 -1.07299 -0.00084 0.00000 -0.01091 -0.01083 -1.08382 D35 0.98606 -0.00046 0.00000 -0.00635 -0.00629 0.97978 D36 3.09170 -0.00050 0.00000 -0.00374 -0.00368 3.08801 D37 1.54642 -0.00053 0.00000 0.00916 0.00924 1.55566 D38 3.06099 0.00088 0.00000 0.00963 0.00939 3.07038 D39 -0.60872 0.00004 0.00000 0.02270 0.02285 -0.58587 Item Value Threshold Converged? Maximum Force 0.006266 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.262447 0.001800 NO RMS Displacement 0.063418 0.001200 NO Predicted change in Energy=-9.766258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039974 -0.006292 0.013311 2 6 0 0.012644 -0.004385 2.048914 3 6 0 1.194459 0.003183 1.256559 4 6 0 2.072695 1.222428 1.049765 5 1 0 2.772916 1.284495 1.888067 6 1 0 2.644916 1.108308 0.124031 7 1 0 1.509435 2.152766 0.987721 8 1 0 -0.994224 -0.510759 0.178547 9 1 0 -0.194406 1.018856 -0.312348 10 1 0 0.525935 -0.607169 -0.699863 11 6 0 -0.474392 -1.289265 2.635947 12 1 0 -1.547088 -1.260592 2.836571 13 1 0 -0.211803 -2.157954 2.033052 14 1 0 0.050801 -1.394372 3.597165 15 6 0 -0.710526 1.240432 2.440803 16 1 0 -1.768833 1.175337 2.168745 17 1 0 -0.673142 1.287191 3.537608 18 1 0 -0.280382 2.156616 2.040020 19 8 0 1.877496 -1.189022 1.271363 20 1 0 2.635345 -1.141081 0.663800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.036284 0.000000 3 C 1.752021 1.422874 0.000000 4 C 2.654687 2.597534 1.516780 0.000000 5 H 3.618451 3.050604 2.128871 1.094035 0.000000 6 H 2.909162 3.445593 2.146566 1.094278 1.777427 7 H 2.830490 2.831928 2.189107 1.089329 1.777892 8 H 1.091963 2.183683 2.493307 3.628905 4.509627 9 H 1.086661 2.581754 2.328520 2.652648 3.703700 10 H 1.090836 2.860523 2.155699 2.966664 3.914677 11 C 2.951773 1.494231 2.521547 3.913084 4.210531 12 H 3.437363 2.152027 3.407293 4.739293 5.102897 13 H 2.956101 2.165291 2.692773 4.196757 4.558511 14 H 3.844349 2.081010 2.956274 4.174320 4.184168 15 C 2.810103 1.492020 2.561677 3.111532 3.527298 16 H 3.005179 2.140039 3.314684 4.001459 4.551723 17 H 3.807187 2.086788 3.215555 3.705831 3.820512 18 H 2.973805 2.180796 2.725113 2.718508 3.179043 19 O 2.580356 2.342141 1.374086 2.429465 2.701922 20 H 2.977955 3.176346 1.933095 2.460024 2.720509 6 7 8 9 10 6 H 0.000000 7 H 1.768098 0.000000 8 H 3.983426 3.743986 0.000000 9 H 2.874052 2.424666 1.794550 0.000000 10 H 2.848112 3.381191 1.758346 1.820169 0.000000 11 C 4.667779 4.301139 2.629660 3.754765 3.548738 12 H 5.526523 4.940808 2.816559 4.115984 4.150994 13 H 4.740640 4.757907 2.600889 3.948839 3.227695 14 H 5.005547 4.638858 3.682363 4.600879 4.394302 15 C 4.079691 2.805714 2.874884 2.809861 3.847889 16 H 4.864826 3.619009 2.720998 2.942640 4.083161 17 H 4.763824 3.466236 3.823482 3.888876 4.794012 18 H 3.650662 2.076246 3.330096 2.614484 3.974370 19 O 2.680116 3.373939 3.146596 3.416964 2.459879 20 H 2.313264 3.496001 3.715716 3.691298 2.567928 11 12 13 14 15 11 C 0.000000 12 H 1.091672 0.000000 13 H 1.089521 1.798301 0.000000 14 H 1.100370 1.774724 1.760246 0.000000 15 C 2.548177 2.666756 3.458904 2.976405 0.000000 16 H 2.822786 2.535530 3.681520 3.457580 1.094654 17 H 2.736899 2.783241 3.787551 2.778205 1.098438 18 H 3.502408 3.730462 4.315121 3.891516 1.088597 19 O 2.720941 3.766003 2.425731 2.964514 3.737338 20 H 3.685348 4.714654 3.318906 3.917736 4.474841 16 17 18 19 20 16 H 0.000000 17 H 1.756940 0.000000 18 H 1.787446 1.775649 0.000000 19 O 4.437478 4.215834 4.054697 0.000000 20 H 5.198792 5.010126 4.611968 0.972505 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300855 0.154888 1.572907 2 6 0 0.749324 0.044945 -0.168211 3 6 0 -0.665799 -0.096057 -0.122210 4 6 0 -1.642795 0.976211 -0.565313 5 1 0 -1.784368 0.882993 -1.646137 6 1 0 -2.606726 0.819361 -0.071676 7 1 0 -1.305357 1.986490 -0.337036 8 1 0 0.640350 -0.198459 1.999126 9 1 0 -0.457249 1.206746 1.796440 10 1 0 -1.092782 -0.491627 1.953422 11 6 0 1.610668 -1.173818 -0.241916 12 1 0 2.612504 -0.984448 0.148226 13 1 0 1.160543 -2.041524 0.239258 14 1 0 1.699562 -1.410141 -1.312927 15 6 0 1.430650 1.367730 -0.278467 16 1 0 2.176432 1.486375 0.513997 17 1 0 1.984016 1.352134 -1.227208 18 1 0 0.756743 2.222633 -0.284359 19 8 0 -1.100584 -1.381228 -0.339949 20 1 0 -2.066157 -1.424115 -0.232271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1249146 2.3581701 1.9022159 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7141969343 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.300855 0.154888 1.572907 2 C 2 1.9255 1.100 0.749324 0.044945 -0.168211 3 C 3 1.9255 1.100 -0.665799 -0.096057 -0.122210 4 C 4 1.9255 1.100 -1.642795 0.976211 -0.565313 5 H 5 1.4430 1.100 -1.784368 0.882993 -1.646137 6 H 6 1.4430 1.100 -2.606726 0.819361 -0.071676 7 H 7 1.4430 1.100 -1.305357 1.986490 -0.337036 8 H 8 1.4430 1.100 0.640350 -0.198459 1.999126 9 H 9 1.4430 1.100 -0.457249 1.206746 1.796440 10 H 10 1.4430 1.100 -1.092782 -0.491627 1.953422 11 C 11 1.9255 1.100 1.610668 -1.173818 -0.241916 12 H 12 1.4430 1.100 2.612504 -0.984448 0.148226 13 H 13 1.4430 1.100 1.160543 -2.041524 0.239258 14 H 14 1.4430 1.100 1.699562 -1.410141 -1.312927 15 C 15 1.9255 1.100 1.430650 1.367730 -0.278467 16 H 16 1.4430 1.100 2.176432 1.486375 0.513997 17 H 17 1.4430 1.100 1.984016 1.352134 -1.227208 18 H 18 1.4430 1.100 0.756743 2.222633 -0.284359 19 O 19 1.7500 1.100 -1.100584 -1.381228 -0.339949 20 H 20 1.4430 1.100 -2.066157 -1.424115 -0.232271 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.07D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001928 -0.001661 0.004078 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1079 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1137 690. Error on total polarization charges = 0.00583 SCF Done: E(RB3LYP) = -311.473559094 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0099 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 -0.000233305 -0.000137419 -0.000084431 2 6 0.000412388 -0.000366897 -0.000394488 3 6 0.000509801 -0.000288160 0.000239342 4 6 0.000066997 0.000235275 -0.000278385 5 1 0.000052517 0.000013696 -0.000021440 6 1 -0.000006540 0.000111971 0.000057514 7 1 0.000342466 -0.000043640 0.000009691 8 1 0.000074067 -0.000195393 0.000002436 9 1 -0.000117691 -0.000012944 -0.000009473 10 1 0.000117228 0.000170423 -0.000010518 11 6 0.000091685 0.000234070 -0.000270966 12 1 -0.000001067 -0.000044966 -0.000140070 13 1 0.000228437 -0.000129063 -0.000149873 14 1 -0.000131029 0.000075785 0.000055046 15 6 0.000215060 0.000297491 0.000105948 16 1 -0.000071731 -0.000187332 0.000183037 17 1 0.000311866 0.000146648 -0.000002078 18 1 -0.000405883 -0.000108088 0.000003112 19 8 -0.001326520 -0.000125011 0.000482229 20 1 -0.000128746 0.000353555 0.000223368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326520 RMS 0.000267933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092375 RMS 0.000303756 Search for a saddle point. Step number 23 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 13 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00894 -0.00036 0.00068 0.00591 0.01049 Eigenvalues --- 0.01712 0.02697 0.03012 0.04596 0.05333 Eigenvalues --- 0.05613 0.05966 0.06476 0.06872 0.07012 Eigenvalues --- 0.07949 0.07972 0.11784 0.13084 0.13377 Eigenvalues --- 0.15859 0.15969 0.15995 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16022 0.16085 0.16115 Eigenvalues --- 0.16160 0.16601 0.17392 0.20338 0.25250 Eigenvalues --- 0.25796 0.30436 0.33513 0.33638 0.33711 Eigenvalues --- 0.34013 0.34352 0.34360 0.34390 0.34483 Eigenvalues --- 0.34494 0.34644 0.34875 0.34919 0.35057 Eigenvalues --- 0.35146 0.41992 0.48326 0.52958 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D39 1 -0.35847 0.31370 -0.29625 0.22554 0.20959 D33 D11 D19 D31 D21 1 0.20520 -0.19735 0.19098 0.18838 0.18727 RFO step: Lambda0=1.228733269D-05 Lambda=-1.14333231D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11189781 RMS(Int)= 0.03156957 Iteration 2 RMS(Cart)= 0.04188747 RMS(Int)= 0.00231730 Iteration 3 RMS(Cart)= 0.00235954 RMS(Int)= 0.00041401 Iteration 4 RMS(Cart)= 0.00000571 RMS(Int)= 0.00041398 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31084 0.00020 0.00000 -0.07909 -0.07909 3.23175 R2 2.06351 0.00003 0.00000 0.00153 0.00153 2.06504 R3 2.05349 0.00001 0.00000 0.00061 0.00061 2.05410 R4 2.06138 -0.00003 0.00000 0.00194 0.00194 2.06332 R5 2.68884 -0.00089 0.00000 0.00782 0.00782 2.69666 R6 2.82369 -0.00037 0.00000 -0.01881 -0.01881 2.80488 R7 2.81951 0.00016 0.00000 -0.01029 -0.01029 2.80922 R8 2.86630 0.00056 0.00000 0.01671 0.01671 2.88301 R9 2.59665 -0.00092 0.00000 0.00893 0.00893 2.60558 R10 2.06743 0.00001 0.00000 -0.00025 -0.00025 2.06717 R11 2.06788 -0.00006 0.00000 -0.00122 -0.00122 2.06667 R12 2.05853 -0.00021 0.00000 -0.00218 -0.00218 2.05636 R13 2.06296 -0.00003 0.00000 -0.00004 -0.00004 2.06292 R14 2.05890 0.00025 0.00000 0.00153 0.00153 2.06043 R15 2.07940 -0.00002 0.00000 0.00286 0.00286 2.08226 R16 2.06860 0.00003 0.00000 -0.00340 -0.00340 2.06519 R17 2.07575 0.00002 0.00000 0.00698 0.00698 2.08272 R18 2.05715 -0.00026 0.00000 -0.00333 -0.00333 2.05382 R19 1.83777 -0.00022 0.00000 -0.00262 -0.00262 1.83514 A1 2.10696 -0.00014 0.00000 -0.05750 -0.05715 2.04980 A2 1.88356 0.00018 0.00000 0.04312 0.04319 1.92675 A3 1.67236 -0.00011 0.00000 0.02229 0.02207 1.69443 A4 1.93584 0.00000 0.00000 0.00649 0.00693 1.94276 A5 1.87319 0.00008 0.00000 0.00191 0.00214 1.87533 A6 1.97954 -0.00004 0.00000 -0.01803 -0.01881 1.96073 A7 2.08756 -0.00109 0.00000 -0.01500 -0.01510 2.07247 A8 2.14648 0.00094 0.00000 0.00537 0.00529 2.15177 A9 2.04458 0.00015 0.00000 0.01177 0.01170 2.05627 A10 1.37955 0.00006 0.00000 0.08261 0.08271 1.46226 A11 1.89184 0.00009 0.00000 0.01226 0.01205 1.90390 A12 1.93177 -0.00026 0.00000 -0.01445 -0.01344 1.91833 A13 2.16653 0.00048 0.00000 -0.00315 -0.00559 2.16094 A14 1.98478 -0.00080 0.00000 -0.04407 -0.04471 1.94007 A15 1.99444 0.00033 0.00000 0.00114 0.00020 1.99465 A16 1.88780 -0.00003 0.00000 0.00358 0.00356 1.89136 A17 1.91164 0.00008 0.00000 -0.00239 -0.00238 1.90926 A18 1.97674 0.00036 0.00000 0.01119 0.01117 1.98792 A19 1.89595 -0.00007 0.00000 -0.00189 -0.00189 1.89406 A20 1.90301 -0.00016 0.00000 -0.00610 -0.00613 1.89688 A21 1.88733 -0.00020 0.00000 -0.00485 -0.00484 1.88248 A22 1.94969 0.00004 0.00000 0.00823 0.00822 1.95791 A23 1.97105 -0.00020 0.00000 -0.00659 -0.00661 1.96444 A24 1.84393 0.00004 0.00000 -0.00927 -0.00929 1.83464 A25 1.93849 0.00007 0.00000 0.01147 0.01145 1.94994 A26 1.88700 -0.00000 0.00000 -0.01031 -0.01030 1.87670 A27 1.86731 0.00006 0.00000 0.00480 0.00476 1.87207 A28 1.93233 -0.00020 0.00000 0.00395 0.00383 1.93616 A29 1.85593 -0.00012 0.00000 -0.02138 -0.02136 1.83457 A30 1.99759 0.00039 0.00000 0.01498 0.01488 2.01247 A31 1.85834 0.00009 0.00000 0.00971 0.00972 1.86806 A32 1.91831 -0.00006 0.00000 0.00855 0.00836 1.92668 A33 1.89478 -0.00012 0.00000 -0.01767 -0.01765 1.87713 A34 1.91544 -0.00059 0.00000 -0.02456 -0.02456 1.89089 D1 -0.55917 0.00031 0.00000 -0.11855 -0.11803 -0.67720 D2 -2.69794 -0.00021 0.00000 -0.13740 -0.13797 -2.83592 D3 1.38511 -0.00051 0.00000 -0.13763 -0.13747 1.24764 D4 1.69136 0.00038 0.00000 -0.11634 -0.11619 1.57517 D5 -0.44741 -0.00014 0.00000 -0.13519 -0.13613 -0.58355 D6 -2.64755 -0.00044 0.00000 -0.13542 -0.13563 -2.78317 D7 -2.55108 0.00035 0.00000 -0.11469 -0.11391 -2.66499 D8 1.59333 -0.00017 0.00000 -0.13354 -0.13386 1.45948 D9 -0.60680 -0.00048 0.00000 -0.13378 -0.13335 -0.74015 D10 1.73365 -0.00013 0.00000 -0.02247 -0.02301 1.71064 D11 -2.71876 0.00000 0.00000 0.04610 0.04578 -2.67297 D12 -0.15011 0.00008 0.00000 -0.04234 -0.04127 -0.19137 D13 -1.51354 -0.00015 0.00000 0.00291 0.00223 -1.51131 D14 0.31724 -0.00002 0.00000 0.07148 0.07102 0.38827 D15 2.88589 0.00006 0.00000 -0.01695 -0.01603 2.86987 D16 -2.71567 0.00018 0.00000 0.18117 0.18112 -2.53455 D17 -0.51561 0.00015 0.00000 0.19806 0.19801 -0.31760 D18 1.51971 0.00014 0.00000 0.19471 0.19469 1.71441 D19 0.52544 0.00015 0.00000 0.15751 0.15754 0.68297 D20 2.72550 0.00011 0.00000 0.17441 0.17443 2.89993 D21 -1.52236 0.00010 0.00000 0.17105 0.17111 -1.35125 D22 2.21685 0.00036 0.00000 0.30976 0.30972 2.52657 D23 -2.05459 0.00030 0.00000 0.31131 0.31121 -1.74338 D24 0.03718 0.00030 0.00000 0.28337 0.28318 0.32036 D25 -1.02790 0.00027 0.00000 0.33305 0.33323 -0.69467 D26 0.98385 0.00021 0.00000 0.33460 0.33472 1.31856 D27 3.07562 0.00020 0.00000 0.30666 0.30669 -2.90088 D28 3.03628 0.00016 0.00000 0.06243 0.06227 3.09855 D29 -1.18331 0.00010 0.00000 0.06088 0.06071 -1.12260 D30 0.92492 0.00014 0.00000 0.06047 0.06030 0.98522 D31 1.48205 -0.00013 0.00000 -0.04808 -0.04821 1.43383 D32 -2.73754 -0.00019 0.00000 -0.04963 -0.04977 -2.78732 D33 -0.62930 -0.00015 0.00000 -0.05003 -0.05019 -0.67949 D34 -1.08382 0.00011 0.00000 0.05381 0.05413 -1.02969 D35 0.97978 0.00006 0.00000 0.05226 0.05257 1.03234 D36 3.08801 0.00010 0.00000 0.05185 0.05215 3.14017 D37 1.55566 0.00028 0.00000 -0.00934 -0.00925 1.54641 D38 3.07038 -0.00004 0.00000 0.06387 0.06349 3.13387 D39 -0.58587 0.00012 0.00000 -0.01515 -0.01487 -0.60073 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.690432 0.001800 NO RMS Displacement 0.141210 0.001200 NO Predicted change in Energy=-1.121813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003722 0.005571 -0.045813 2 6 0 -0.014639 0.006253 2.059419 3 6 0 1.145014 0.005249 1.227816 4 6 0 2.074212 1.204289 1.065288 5 1 0 2.770359 1.217746 1.908981 6 1 0 2.649703 1.095158 0.141743 7 1 0 1.556791 2.160731 1.025013 8 1 0 -0.895644 -0.601493 0.083665 9 1 0 -0.245099 1.024476 -0.331217 10 1 0 0.630567 -0.492147 -0.788448 11 6 0 -0.489797 -1.281948 2.623198 12 1 0 -1.578297 -1.324049 2.694608 13 1 0 -0.086511 -2.144816 2.092497 14 1 0 -0.088531 -1.312134 3.648976 15 6 0 -0.719930 1.247305 2.474450 16 1 0 -1.798571 1.082071 2.534105 17 1 0 -0.367164 1.449405 3.498853 18 1 0 -0.504263 2.127155 1.873981 19 8 0 1.792347 -1.211123 1.277993 20 1 0 2.567604 -1.168977 0.694668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.105312 0.000000 3 C 1.710170 1.427011 0.000000 4 C 2.637878 2.605165 1.525621 0.000000 5 H 3.597898 3.040816 2.139131 1.093901 0.000000 6 H 2.867681 3.458600 2.152102 1.093634 1.775589 7 H 2.864159 2.860274 2.203813 1.088177 1.772955 8 H 1.092772 2.247027 2.416921 3.611714 4.481182 9 H 1.086984 2.608645 2.324182 2.713256 3.761493 10 H 1.091863 2.962269 2.139481 2.897989 3.844290 11 C 3.004145 1.484278 2.505309 3.896485 4.169795 12 H 3.432285 2.148998 3.366740 4.731596 5.097916 13 H 3.033921 2.152523 2.624330 4.115870 4.416130 14 H 3.923816 2.066470 3.019793 4.205388 4.195371 15 C 2.901259 1.486573 2.564140 3.129667 3.535923 16 H 3.326123 2.136615 3.395678 4.143768 4.613493 17 H 3.845370 2.068558 3.087049 3.455812 3.524970 18 H 2.905990 2.184569 2.764078 2.855556 3.398735 19 O 2.536137 2.314699 1.378811 2.441087 2.693336 20 H 2.915711 3.148283 1.920109 2.452180 2.685537 6 7 8 9 10 6 H 0.000000 7 H 1.763539 0.000000 8 H 3.930838 3.811884 0.000000 9 H 2.934035 2.525320 1.799754 0.000000 10 H 2.731612 3.344293 1.761210 1.809972 0.000000 11 C 4.654536 4.312163 2.660255 3.756066 3.676728 12 H 5.499606 4.975944 2.793766 4.055688 4.207472 13 H 4.667948 4.730507 2.659313 3.992988 3.397847 14 H 5.059019 4.653285 3.723962 4.618030 4.569488 15 C 4.101109 2.849328 3.027340 2.854274 3.936501 16 H 5.050813 3.833969 3.107141 3.259856 4.406613 17 H 4.527379 3.213638 4.018580 3.855502 4.811033 18 H 3.743416 2.229308 3.286934 2.479105 3.903474 19 O 2.710177 3.389527 3.003892 3.426171 2.477265 20 H 2.332118 3.495401 3.562226 3.711465 2.531767 11 12 13 14 15 11 C 0.000000 12 H 1.091653 0.000000 13 H 1.090332 1.805996 0.000000 14 H 1.101883 1.769283 1.765217 0.000000 15 C 2.544053 2.719765 3.471828 2.885985 0.000000 16 H 2.703592 2.421506 3.679533 3.146330 1.092853 17 H 2.870905 3.131405 3.869757 2.779617 1.102130 18 H 3.490489 3.706451 4.297906 3.892576 1.086835 19 O 2.650052 3.657977 2.250624 3.028113 3.713074 20 H 3.616585 4.605682 3.154444 3.975360 4.451284 16 17 18 19 20 16 H 0.000000 17 H 1.764823 0.000000 18 H 1.789748 1.765885 0.000000 19 O 4.441987 4.083395 4.095573 0.000000 20 H 5.245401 4.830346 4.657427 0.971117 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436724 0.104319 1.578270 2 6 0 0.770611 0.064228 -0.145990 3 6 0 -0.648197 -0.083836 -0.108311 4 6 0 -1.625858 0.974645 -0.609626 5 1 0 -1.718436 0.872014 -1.694761 6 1 0 -2.607881 0.804175 -0.159508 7 1 0 -1.326305 1.995340 -0.380325 8 1 0 0.435586 -0.371821 2.032713 9 1 0 -0.502132 1.153850 1.853478 10 1 0 -1.317395 -0.461738 1.888372 11 6 0 1.613786 -1.155051 -0.220142 12 1 0 2.548395 -1.044064 0.332933 13 1 0 1.074288 -2.055211 0.075622 14 1 0 1.869966 -1.262873 -1.286394 15 6 0 1.451685 1.383827 -0.214514 16 1 0 2.384526 1.371793 0.354688 17 1 0 1.722303 1.512796 -1.275090 18 1 0 0.842776 2.236454 0.074391 19 8 0 -1.020999 -1.380385 -0.393092 20 1 0 -1.989516 -1.436428 -0.349501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1088023 2.3588270 1.9120665 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.8275830509 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.436724 0.104319 1.578270 2 C 2 1.9255 1.100 0.770611 0.064228 -0.145990 3 C 3 1.9255 1.100 -0.648197 -0.083836 -0.108311 4 C 4 1.9255 1.100 -1.625858 0.974645 -0.609626 5 H 5 1.4430 1.100 -1.718436 0.872014 -1.694761 6 H 6 1.4430 1.100 -2.607881 0.804175 -0.159508 7 H 7 1.4430 1.100 -1.326305 1.995340 -0.380325 8 H 8 1.4430 1.100 0.435586 -0.371821 2.032713 9 H 9 1.4430 1.100 -0.502132 1.153850 1.853478 10 H 10 1.4430 1.100 -1.317395 -0.461738 1.888372 11 C 11 1.9255 1.100 1.613786 -1.155051 -0.220142 12 H 12 1.4430 1.100 2.548395 -1.044064 0.332933 13 H 13 1.4430 1.100 1.074288 -2.055211 0.075622 14 H 14 1.4430 1.100 1.869966 -1.262873 -1.286394 15 C 15 1.9255 1.100 1.451685 1.383827 -0.214514 16 H 16 1.4430 1.100 2.384526 1.371793 0.354688 17 H 17 1.4430 1.100 1.722303 1.512796 -1.275090 18 H 18 1.4430 1.100 0.842776 2.236454 0.074391 19 O 19 1.7500 1.100 -1.020999 -1.380385 -0.393092 20 H 20 1.4430 1.100 -1.989516 -1.436428 -0.349501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 1.91D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999725 -0.013476 0.018869 -0.003603 Ang= -2.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5614272. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1033 87. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1333 416. Error on total polarization charges = 0.00583 SCF Done: E(RB3LYP) = -311.473324638 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0098 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 0.002491919 -0.001071003 0.000816633 2 6 -0.001837816 0.003550078 0.004637474 3 6 -0.003995584 0.003556809 -0.003123464 4 6 0.000145280 -0.002379978 0.001714963 5 1 -0.000053985 -0.000199099 0.000150217 6 1 -0.000003250 -0.000428096 -0.000390692 7 1 -0.002230234 0.000338760 0.000240197 8 1 0.000243698 0.000440309 -0.000136539 9 1 -0.000022550 0.000343798 0.000633379 10 1 -0.000379402 0.000081785 -0.000881726 11 6 -0.001028037 -0.002004612 -0.000311523 12 1 -0.000387410 0.000452979 0.000541013 13 1 -0.001475966 0.000744792 0.001193560 14 1 -0.000051014 -0.000101938 0.000225916 15 6 -0.001222009 -0.002161677 0.000225553 16 1 0.000130515 0.000692981 -0.000057630 17 1 -0.000291410 -0.000079234 -0.000169492 18 1 0.001458314 0.000792572 -0.001602149 19 8 0.007280600 -0.000502536 -0.003086383 20 1 0.001228341 -0.002066692 -0.000619307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007280600 RMS 0.001783845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008203611 RMS 0.002020686 Search for a saddle point. Step number 24 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 14 15 17 18 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00979 0.00042 0.00120 0.00581 0.01013 Eigenvalues --- 0.01696 0.02708 0.03024 0.04576 0.05338 Eigenvalues --- 0.05618 0.05967 0.06478 0.06874 0.07021 Eigenvalues --- 0.07947 0.07971 0.11886 0.13105 0.13356 Eigenvalues --- 0.15864 0.15972 0.15994 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16023 0.16086 0.16118 Eigenvalues --- 0.16170 0.16712 0.17414 0.20353 0.25271 Eigenvalues --- 0.26040 0.30471 0.33513 0.33638 0.33724 Eigenvalues --- 0.34012 0.34352 0.34359 0.34391 0.34480 Eigenvalues --- 0.34494 0.34644 0.34876 0.34926 0.35069 Eigenvalues --- 0.35145 0.42070 0.48382 0.52960 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.35768 0.32574 -0.31049 0.22534 0.22400 D39 D31 D32 D11 A3 1 0.21395 0.20842 0.20211 -0.19943 -0.16937 RFO step: Lambda0=7.023217257D-04 Lambda=-1.61677915D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05339614 RMS(Int)= 0.00124117 Iteration 2 RMS(Cart)= 0.00212690 RMS(Int)= 0.00043910 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00043910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23175 -0.00185 0.00000 0.07434 0.07434 3.30610 R2 2.06504 -0.00046 0.00000 -0.00230 -0.00230 2.06274 R3 2.05410 0.00017 0.00000 -0.00059 -0.00059 2.05351 R4 2.06332 0.00033 0.00000 -0.00121 -0.00121 2.06211 R5 2.69666 0.00653 0.00000 -0.00580 -0.00580 2.69086 R6 2.80488 0.00236 0.00000 0.01823 0.01823 2.82311 R7 2.80922 -0.00113 0.00000 0.00824 0.00824 2.81746 R8 2.88301 -0.00359 0.00000 -0.01792 -0.01792 2.86509 R9 2.60558 0.00612 0.00000 -0.00698 -0.00698 2.59859 R10 2.06717 0.00007 0.00000 0.00069 0.00069 2.06786 R11 2.06667 0.00038 0.00000 0.00095 0.00095 2.06762 R12 2.05636 0.00135 0.00000 0.00230 0.00230 2.05866 R13 2.06292 0.00040 0.00000 0.00138 0.00138 2.06430 R14 2.06043 -0.00171 0.00000 -0.00419 -0.00419 2.05623 R15 2.08226 0.00020 0.00000 -0.00248 -0.00248 2.07978 R16 2.06519 -0.00025 0.00000 -0.00087 -0.00087 2.06432 R17 2.08272 -0.00025 0.00000 -0.00336 -0.00336 2.07937 R18 2.05382 0.00181 0.00000 0.00425 0.00425 2.05807 R19 1.83514 0.00127 0.00000 0.00257 0.00257 1.83772 A1 2.04980 0.00028 0.00000 0.04120 0.04134 2.09114 A2 1.92675 -0.00111 0.00000 -0.02266 -0.02278 1.90397 A3 1.69443 0.00151 0.00000 -0.02922 -0.02923 1.66520 A4 1.94276 0.00012 0.00000 0.00005 0.00008 1.94285 A5 1.87533 -0.00047 0.00000 -0.00148 -0.00109 1.87425 A6 1.96073 -0.00019 0.00000 0.01005 0.00947 1.97020 A7 2.07247 0.00820 0.00000 0.02635 0.02620 2.09867 A8 2.15177 -0.00671 0.00000 -0.01576 -0.01584 2.13593 A9 2.05627 -0.00147 0.00000 -0.01242 -0.01251 2.04376 A10 1.46226 0.00037 0.00000 -0.08048 -0.08039 1.38188 A11 1.90390 0.00025 0.00000 -0.00966 -0.01014 1.89376 A12 1.91833 0.00058 0.00000 0.00400 0.00526 1.92360 A13 2.16094 -0.00383 0.00000 0.00160 -0.00075 2.16019 A14 1.94007 0.00518 0.00000 0.05220 0.05123 1.99130 A15 1.99465 -0.00181 0.00000 0.00246 0.00146 1.99611 A16 1.89136 0.00022 0.00000 -0.00387 -0.00390 1.88746 A17 1.90926 -0.00010 0.00000 0.00474 0.00475 1.91401 A18 1.98792 -0.00257 0.00000 -0.01219 -0.01220 1.97571 A19 1.89406 0.00029 0.00000 0.00207 0.00208 1.89614 A20 1.89688 0.00103 0.00000 0.00328 0.00323 1.90010 A21 1.88248 0.00123 0.00000 0.00655 0.00657 1.88905 A22 1.95791 -0.00081 0.00000 -0.01172 -0.01171 1.94620 A23 1.96444 0.00172 0.00000 0.01063 0.01058 1.97501 A24 1.83464 0.00001 0.00000 0.00967 0.00961 1.84426 A25 1.94994 -0.00037 0.00000 -0.00942 -0.00942 1.94052 A26 1.87670 -0.00027 0.00000 -0.00323 -0.00321 1.87349 A27 1.87207 -0.00033 0.00000 0.00556 0.00542 1.87750 A28 1.93616 0.00146 0.00000 0.00631 0.00627 1.94243 A29 1.83457 0.00032 0.00000 0.00818 0.00816 1.84273 A30 2.01247 -0.00236 0.00000 -0.01415 -0.01415 1.99832 A31 1.86806 -0.00026 0.00000 0.00407 0.00401 1.87207 A32 1.92668 0.00042 0.00000 -0.00333 -0.00335 1.92333 A33 1.87713 0.00050 0.00000 0.00065 0.00067 1.87780 A34 1.89089 0.00381 0.00000 0.02519 0.02519 1.91607 D1 -0.67720 -0.00292 0.00000 0.02163 0.02185 -0.65535 D2 -2.83592 0.00101 0.00000 0.04851 0.04788 -2.78804 D3 1.24764 0.00273 0.00000 0.04939 0.04950 1.29714 D4 1.57517 -0.00357 0.00000 0.03680 0.03693 1.61211 D5 -0.58355 0.00036 0.00000 0.06368 0.06296 -0.52058 D6 -2.78317 0.00208 0.00000 0.06456 0.06458 -2.71859 D7 -2.66499 -0.00342 0.00000 0.02651 0.02712 -2.63787 D8 1.45948 0.00051 0.00000 0.05339 0.05315 1.51262 D9 -0.74015 0.00224 0.00000 0.05427 0.05477 -0.68539 D10 1.71064 0.00008 0.00000 0.00550 0.00473 1.71537 D11 -2.67297 0.00019 0.00000 -0.05996 -0.06014 -2.73311 D12 -0.19137 -0.00076 0.00000 0.03020 0.03140 -0.15997 D13 -1.51131 0.00049 0.00000 -0.02248 -0.02342 -1.53473 D14 0.38827 0.00060 0.00000 -0.08794 -0.08828 0.29998 D15 2.86987 -0.00036 0.00000 0.00222 0.00325 2.87312 D16 -2.53455 -0.00060 0.00000 -0.01797 -0.01810 -2.55265 D17 -0.31760 -0.00036 0.00000 -0.03173 -0.03191 -0.34951 D18 1.71441 0.00013 0.00000 -0.01390 -0.01396 1.70044 D19 0.68297 -0.00071 0.00000 0.00876 0.00888 0.69185 D20 2.89993 -0.00046 0.00000 -0.00501 -0.00494 2.89499 D21 -1.35125 0.00002 0.00000 0.01282 0.01301 -1.33824 D22 2.52657 -0.00087 0.00000 -0.01887 -0.01911 2.50746 D23 -1.74338 -0.00030 0.00000 -0.00655 -0.00673 -1.75011 D24 0.32036 -0.00077 0.00000 -0.00811 -0.00834 0.31203 D25 -0.69467 -0.00005 0.00000 -0.04493 -0.04474 -0.73941 D26 1.31856 0.00053 0.00000 -0.03261 -0.03236 1.28620 D27 -2.90088 0.00005 0.00000 -0.03416 -0.03396 -2.93484 D28 3.09855 -0.00038 0.00000 -0.04276 -0.04289 3.05566 D29 -1.12260 0.00005 0.00000 -0.03982 -0.03997 -1.16257 D30 0.98522 -0.00017 0.00000 -0.03618 -0.03635 0.94887 D31 1.43383 0.00056 0.00000 0.06574 0.06547 1.49930 D32 -2.78732 0.00098 0.00000 0.06867 0.06839 -2.71893 D33 -0.67949 0.00076 0.00000 0.07232 0.07201 -0.60749 D34 -1.02969 -0.00073 0.00000 -0.04321 -0.04276 -1.07245 D35 1.03234 -0.00030 0.00000 -0.04027 -0.03984 0.99251 D36 3.14017 -0.00052 0.00000 -0.03663 -0.03622 3.10395 D37 1.54641 -0.00132 0.00000 0.04935 0.04950 1.59591 D38 3.13387 0.00124 0.00000 -0.02108 -0.02176 3.11211 D39 -0.60073 -0.00077 0.00000 0.05718 0.05771 -0.54303 Item Value Threshold Converged? Maximum Force 0.008204 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.165007 0.001800 NO RMS Displacement 0.053858 0.001200 NO Predicted change in Energy=-4.537843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033634 -0.006766 0.005523 2 6 0 0.006258 -0.012792 2.042942 3 6 0 1.191765 -0.005375 1.254195 4 6 0 2.070369 1.215634 1.064799 5 1 0 2.778012 1.258844 1.898337 6 1 0 2.634249 1.122348 0.131805 7 1 0 1.507966 2.148037 1.031430 8 1 0 -0.947223 -0.588246 0.142363 9 1 0 -0.256628 1.019197 -0.274711 10 1 0 0.575591 -0.526311 -0.735885 11 6 0 -0.511829 -1.293834 2.610677 12 1 0 -1.603400 -1.301078 2.652143 13 1 0 -0.132027 -2.174380 2.096500 14 1 0 -0.143892 -1.329844 3.647296 15 6 0 -0.688960 1.241342 2.451232 16 1 0 -1.773544 1.110973 2.453471 17 1 0 -0.380070 1.425365 3.491185 18 1 0 -0.416945 2.119194 1.866858 19 8 0 1.872695 -1.200063 1.253004 20 1 0 2.653118 -1.133524 0.676612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037819 0.000000 3 C 1.749511 1.423939 0.000000 4 C 2.653895 2.593521 1.516140 0.000000 5 H 3.617993 3.052964 2.128227 1.094264 0.000000 6 H 2.899733 3.441994 2.147621 1.094139 1.777620 7 H 2.841160 2.819125 2.187873 1.089397 1.776291 8 H 1.091554 2.202834 2.480158 3.634658 4.513599 9 H 1.086672 2.550613 2.342038 2.692172 3.740135 10 H 1.091223 2.882659 2.147432 2.917396 3.869957 11 C 2.944833 1.493923 2.530297 3.918535 4.224530 12 H 3.338265 2.149839 3.383202 4.727588 5.130127 13 H 3.013373 2.166669 2.677029 4.172188 4.504956 14 H 3.876236 2.081135 3.043868 4.248730 4.277580 15 C 2.822892 1.490933 2.554276 3.088164 3.510826 16 H 3.204540 2.144546 3.387854 4.088402 4.587669 17 H 3.784291 2.077246 3.085742 3.454850 3.540957 18 H 2.851526 2.180704 2.734428 2.765222 3.308919 19 O 2.571820 2.348872 1.375117 2.431067 2.698570 20 H 2.989746 3.182572 1.934393 2.451292 2.689171 6 7 8 9 10 6 H 0.000000 7 H 1.769145 0.000000 8 H 3.969029 3.782280 0.000000 9 H 2.921142 2.468618 1.798540 0.000000 10 H 2.776516 3.338392 1.759010 1.814901 0.000000 11 C 4.677665 4.291861 2.603843 3.706845 3.601534 12 H 5.493885 4.919726 2.690297 3.970384 4.102073 13 H 4.730827 4.744179 2.645566 3.979585 3.352500 14 H 5.107836 4.654788 3.671494 4.573056 4.513934 15 C 4.054334 2.768469 2.957189 2.768939 3.857642 16 H 4.981857 3.723709 2.985193 3.122889 4.286155 17 H 4.523646 3.183917 3.948532 3.789747 4.752941 18 H 3.648821 2.098584 3.253508 2.412885 3.841627 19 O 2.688985 3.375188 3.091890 3.434100 2.468218 20 H 2.320804 3.493696 3.680381 3.742438 2.584565 11 12 13 14 15 11 C 0.000000 12 H 1.092383 0.000000 13 H 1.088112 1.798982 0.000000 14 H 1.100570 1.766726 1.765885 0.000000 15 C 2.546354 2.709329 3.478961 2.887675 0.000000 16 H 2.720246 2.426193 3.689926 3.168371 1.092393 17 H 2.861241 3.103872 3.868441 2.769717 1.100354 18 H 3.494428 3.704404 4.309140 3.891064 1.089086 19 O 2.745546 3.748471 2.383210 3.133065 3.736079 20 H 3.712572 4.695609 3.294919 4.084944 4.467522 16 17 18 19 20 16 H 0.000000 17 H 1.765633 0.000000 18 H 1.789129 1.766690 0.000000 19 O 4.480744 4.120349 4.078815 0.000000 20 H 5.271653 4.865179 4.628406 0.972479 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307744 0.099701 1.576627 2 6 0 0.751429 0.048845 -0.163566 3 6 0 -0.664392 -0.097931 -0.124706 4 6 0 -1.636066 0.988515 -0.542035 5 1 0 -1.786435 0.914187 -1.623367 6 1 0 -2.597762 0.833629 -0.043749 7 1 0 -1.286113 1.992141 -0.303176 8 1 0 0.594462 -0.347883 1.997556 9 1 0 -0.384511 1.152192 1.835907 10 1 0 -1.157675 -0.487157 1.928740 11 6 0 1.630728 -1.155768 -0.250438 12 1 0 2.567420 -1.007857 0.291809 13 1 0 1.134451 -2.071469 0.064506 14 1 0 1.882279 -1.263886 -1.316405 15 6 0 1.413737 1.381315 -0.257136 16 1 0 2.337146 1.407142 0.325935 17 1 0 1.692213 1.499302 -1.315110 18 1 0 0.775988 2.222404 0.011105 19 8 0 -1.103127 -1.377366 -0.372705 20 1 0 -2.072604 -1.411878 -0.304591 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1254823 2.3560440 1.9022438 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.6685797564 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.307744 0.099701 1.576627 2 C 2 1.9255 1.100 0.751429 0.048845 -0.163566 3 C 3 1.9255 1.100 -0.664392 -0.097931 -0.124706 4 C 4 1.9255 1.100 -1.636066 0.988515 -0.542035 5 H 5 1.4430 1.100 -1.786435 0.914187 -1.623367 6 H 6 1.4430 1.100 -2.597762 0.833629 -0.043749 7 H 7 1.4430 1.100 -1.286113 1.992141 -0.303176 8 H 8 1.4430 1.100 0.594462 -0.347883 1.997556 9 H 9 1.4430 1.100 -0.384511 1.152192 1.835907 10 H 10 1.4430 1.100 -1.157675 -0.487157 1.928740 11 C 11 1.9255 1.100 1.630728 -1.155768 -0.250438 12 H 12 1.4430 1.100 2.567420 -1.007857 0.291809 13 H 13 1.4430 1.100 1.134451 -2.071469 0.064506 14 H 14 1.4430 1.100 1.882279 -1.263886 -1.316405 15 C 15 1.9255 1.100 1.413737 1.381315 -0.257136 16 H 16 1.4430 1.100 2.337146 1.407142 0.325935 17 H 17 1.4430 1.100 1.692213 1.499302 -1.315110 18 H 18 1.4430 1.100 0.775988 2.222404 0.011105 19 O 19 1.7500 1.100 -1.103127 -1.377366 -0.372705 20 H 20 1.4430 1.100 -2.072604 -1.411878 -0.304591 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.04D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999820 -0.001122 -0.018911 0.001369 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1351 219. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1371 1300. Error on total polarization charges = 0.00579 SCF Done: E(RB3LYP) = -311.473573997 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0099 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 -0.000325927 0.000533969 -0.000233379 2 6 0.000618425 -0.001344852 -0.000987925 3 6 0.000282761 -0.001053797 -0.000233759 4 6 0.000058594 0.000473974 -0.000029227 5 1 -0.000078987 0.000009988 -0.000004035 6 1 -0.000000333 0.000008885 0.000006855 7 1 0.000429307 -0.000012517 0.000026563 8 1 -0.000158086 -0.000055565 -0.000127748 9 1 0.000022688 -0.000199954 -0.000263604 10 1 0.000208673 -0.000090378 0.000318024 11 6 0.000635638 0.000693031 0.000607542 12 1 0.000045761 -0.000031315 -0.000159978 13 1 0.000377702 -0.000277202 -0.000495172 14 1 0.000138974 -0.000022081 -0.000106881 15 6 0.000571639 0.000695705 0.000691076 16 1 0.000026499 -0.000014683 -0.000370965 17 1 -0.000417717 0.000049373 0.000121260 18 1 -0.000255523 -0.000084496 0.000132664 19 8 -0.001521719 0.000259578 0.001283030 20 1 -0.000658369 0.000462340 -0.000174341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521719 RMS 0.000479221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248173 RMS 0.000538527 Search for a saddle point. Step number 25 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 13 14 15 17 18 19 20 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01489 0.00055 0.00110 0.00575 0.00984 Eigenvalues --- 0.01701 0.02729 0.03049 0.04585 0.05346 Eigenvalues --- 0.05626 0.05968 0.06473 0.06881 0.07037 Eigenvalues --- 0.07946 0.07973 0.12020 0.13153 0.13332 Eigenvalues --- 0.15860 0.15971 0.15994 0.16000 0.16002 Eigenvalues --- 0.16002 0.16008 0.16030 0.16086 0.16136 Eigenvalues --- 0.16201 0.16847 0.17444 0.20353 0.25265 Eigenvalues --- 0.26423 0.30511 0.33514 0.33639 0.33765 Eigenvalues --- 0.34010 0.34352 0.34359 0.34391 0.34480 Eigenvalues --- 0.34496 0.34644 0.34876 0.34940 0.35082 Eigenvalues --- 0.35146 0.42283 0.48501 0.52968 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.35373 0.32525 -0.29198 0.21650 0.21040 D31 D39 D32 D11 A3 1 0.19855 0.19830 0.19160 -0.19036 -0.17386 RFO step: Lambda0=1.288698824D-05 Lambda=-3.33297333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05484419 RMS(Int)= 0.00239150 Iteration 2 RMS(Cart)= 0.00247873 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00004007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30610 0.00040 0.00000 -0.01896 -0.01896 3.28714 R2 2.06274 0.00015 0.00000 0.00122 0.00122 2.06395 R3 2.05351 -0.00013 0.00000 0.00013 0.00013 2.05365 R4 2.06211 -0.00006 0.00000 -0.00009 -0.00009 2.06202 R5 2.69086 -0.00177 0.00000 0.00078 0.00078 2.69164 R6 2.82311 -0.00078 0.00000 -0.00480 -0.00480 2.81831 R7 2.81746 0.00073 0.00000 -0.00093 -0.00093 2.81653 R8 2.86509 0.00064 0.00000 0.00482 0.00482 2.86991 R9 2.59859 -0.00172 0.00000 0.00133 0.00133 2.59992 R10 2.06786 -0.00006 0.00000 -0.00051 -0.00051 2.06735 R11 2.06762 -0.00001 0.00000 -0.00001 -0.00001 2.06761 R12 2.05866 -0.00022 0.00000 -0.00047 -0.00047 2.05819 R13 2.06430 -0.00006 0.00000 -0.00102 -0.00102 2.06328 R14 2.05623 0.00060 0.00000 0.00252 0.00252 2.05875 R15 2.07978 -0.00005 0.00000 0.00048 0.00048 2.08026 R16 2.06432 -0.00002 0.00000 0.00203 0.00203 2.06635 R17 2.07937 0.00000 0.00000 -0.00072 -0.00072 2.07865 R18 2.05807 -0.00021 0.00000 -0.00121 -0.00121 2.05686 R19 1.83772 -0.00039 0.00000 -0.00062 -0.00062 1.83710 A1 2.09114 0.00022 0.00000 -0.00030 -0.00033 2.09080 A2 1.90397 0.00036 0.00000 -0.00655 -0.00657 1.89740 A3 1.66520 -0.00066 0.00000 0.01251 0.01250 1.67770 A4 1.94285 -0.00019 0.00000 -0.00490 -0.00494 1.93791 A5 1.87425 0.00014 0.00000 -0.00072 -0.00074 1.87351 A6 1.97020 0.00007 0.00000 0.00307 0.00309 1.97328 A7 2.09867 -0.00225 0.00000 -0.01217 -0.01219 2.08648 A8 2.13593 0.00145 0.00000 0.00792 0.00792 2.14384 A9 2.04376 0.00079 0.00000 0.00498 0.00498 2.04874 A10 1.38188 0.00048 0.00000 0.02077 0.02078 1.40265 A11 1.89376 -0.00023 0.00000 0.00173 0.00168 1.89543 A12 1.92360 -0.00029 0.00000 0.00335 0.00347 1.92706 A13 2.16019 0.00064 0.00000 0.00199 0.00183 2.16202 A14 1.99130 -0.00133 0.00000 -0.01487 -0.01499 1.97631 A15 1.99611 0.00063 0.00000 -0.00147 -0.00156 1.99455 A16 1.88746 -0.00012 0.00000 0.00097 0.00097 1.88843 A17 1.91401 -0.00005 0.00000 -0.00275 -0.00275 1.91125 A18 1.97571 0.00052 0.00000 0.00310 0.00310 1.97881 A19 1.89614 0.00003 0.00000 -0.00007 -0.00007 1.89607 A20 1.90010 -0.00020 0.00000 0.00069 0.00068 1.90079 A21 1.88905 -0.00018 0.00000 -0.00201 -0.00201 1.88705 A22 1.94620 0.00012 0.00000 0.00507 0.00507 1.95127 A23 1.97501 -0.00057 0.00000 -0.00523 -0.00524 1.96978 A24 1.84426 0.00002 0.00000 -0.00291 -0.00293 1.84132 A25 1.94052 0.00015 0.00000 0.00161 0.00162 1.94214 A26 1.87349 0.00017 0.00000 0.00788 0.00788 1.88137 A27 1.87750 0.00012 0.00000 -0.00640 -0.00643 1.87106 A28 1.94243 -0.00042 0.00000 -0.00649 -0.00650 1.93593 A29 1.84273 0.00050 0.00000 0.00597 0.00595 1.84868 A30 1.99832 0.00026 0.00000 0.00188 0.00185 2.00017 A31 1.87207 -0.00009 0.00000 -0.00746 -0.00746 1.86461 A32 1.92333 -0.00017 0.00000 -0.00216 -0.00217 1.92116 A33 1.87780 -0.00006 0.00000 0.00856 0.00852 1.88631 A34 1.91607 -0.00118 0.00000 -0.00684 -0.00684 1.90923 D1 -0.65535 0.00059 0.00000 0.05369 0.05368 -0.60167 D2 -2.78804 -0.00023 0.00000 0.04590 0.04587 -2.74217 D3 1.29714 -0.00067 0.00000 0.04428 0.04431 1.34144 D4 1.61211 0.00089 0.00000 0.03937 0.03938 1.65148 D5 -0.52058 0.00007 0.00000 0.03158 0.03157 -0.48901 D6 -2.71859 -0.00037 0.00000 0.02995 0.03000 -2.68859 D7 -2.63787 0.00078 0.00000 0.04633 0.04631 -2.59157 D8 1.51262 -0.00003 0.00000 0.03854 0.03850 1.55112 D9 -0.68539 -0.00047 0.00000 0.03691 0.03693 -0.64846 D10 1.71537 0.00010 0.00000 0.01003 0.00996 1.72533 D11 -2.73311 0.00011 0.00000 0.02539 0.02538 -2.70772 D12 -0.15997 0.00014 0.00000 -0.00302 -0.00292 -0.16289 D13 -1.53473 -0.00000 0.00000 0.01852 0.01844 -1.51629 D14 0.29998 0.00001 0.00000 0.03389 0.03386 0.33384 D15 2.87312 0.00004 0.00000 0.00548 0.00556 2.87868 D16 -2.55265 0.00012 0.00000 -0.07140 -0.07141 -2.62406 D17 -0.34951 -0.00003 0.00000 -0.06925 -0.06929 -0.41880 D18 1.70044 -0.00017 0.00000 -0.08166 -0.08167 1.61878 D19 0.69185 0.00016 0.00000 -0.07971 -0.07968 0.61217 D20 2.89499 0.00001 0.00000 -0.07756 -0.07756 2.81743 D21 -1.33824 -0.00013 0.00000 -0.08997 -0.08994 -1.42817 D22 2.50746 -0.00017 0.00000 -0.12641 -0.12643 2.38103 D23 -1.75011 -0.00019 0.00000 -0.13509 -0.13514 -1.88525 D24 0.31203 0.00022 0.00000 -0.11951 -0.11953 0.19250 D25 -0.73941 -0.00044 0.00000 -0.11918 -0.11915 -0.85856 D26 1.28620 -0.00047 0.00000 -0.12787 -0.12786 1.15835 D27 -2.93484 -0.00006 0.00000 -0.11229 -0.11224 -3.04709 D28 3.05566 0.00027 0.00000 0.00017 0.00016 3.05582 D29 -1.16257 0.00021 0.00000 -0.00090 -0.00091 -1.16348 D30 0.94887 0.00029 0.00000 -0.00335 -0.00336 0.94551 D31 1.49930 -0.00038 0.00000 -0.02750 -0.02753 1.47177 D32 -2.71893 -0.00044 0.00000 -0.02858 -0.02861 -2.74753 D33 -0.60749 -0.00036 0.00000 -0.03102 -0.03106 -0.63854 D34 -1.07245 0.00016 0.00000 0.00482 0.00487 -1.06758 D35 0.99251 0.00009 0.00000 0.00375 0.00379 0.99630 D36 3.10395 0.00017 0.00000 0.00131 0.00134 3.10529 D37 1.59591 -0.00021 0.00000 -0.04296 -0.04293 1.55298 D38 3.11211 -0.00025 0.00000 -0.02280 -0.02290 3.08921 D39 -0.54303 -0.00014 0.00000 -0.04675 -0.04668 -0.58971 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.240428 0.001800 NO RMS Displacement 0.054875 0.001200 NO Predicted change in Energy=-1.859624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025431 -0.001719 -0.005276 2 6 0 0.003321 -0.005085 2.050070 3 6 0 1.180550 0.000492 1.248273 4 6 0 2.071523 1.216047 1.061154 5 1 0 2.770782 1.259733 1.901367 6 1 0 2.644132 1.110209 0.134846 7 1 0 1.519085 2.153438 1.012656 8 1 0 -0.962852 -0.541827 0.144455 9 1 0 -0.211049 1.024088 -0.312319 10 1 0 0.562424 -0.565500 -0.731392 11 6 0 -0.487515 -1.289804 2.626962 12 1 0 -1.572290 -1.290361 2.750979 13 1 0 -0.153434 -2.161172 2.064824 14 1 0 -0.034418 -1.354864 3.628105 15 6 0 -0.707476 1.242187 2.450694 16 1 0 -1.789417 1.127131 2.341902 17 1 0 -0.507299 1.371936 3.524490 18 1 0 -0.373414 2.140011 1.933945 19 8 0 1.855565 -1.198210 1.266853 20 1 0 2.619086 -1.148009 0.667190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.055551 0.000000 3 C 1.739477 1.424352 0.000000 4 C 2.649046 2.597418 1.518690 0.000000 5 H 3.611836 3.046427 2.130975 1.093996 0.000000 6 H 2.895269 3.447586 2.147851 1.094135 1.777356 7 H 2.840144 2.834253 2.192099 1.089148 1.776306 8 H 1.092197 2.202942 2.471173 3.624623 4.502486 9 H 1.086743 2.585737 2.328035 2.670845 3.721189 10 H 1.091176 2.891919 2.149768 2.943555 3.890982 11 C 2.966709 1.491384 2.519541 3.908928 4.200372 12 H 3.413256 2.150758 3.391542 4.734445 5.107553 13 H 2.994150 2.161828 2.668157 4.166941 4.503371 14 H 3.877182 2.076902 2.996121 4.199263 4.205579 15 C 2.836244 1.490443 2.559740 3.107144 3.521413 16 H 3.145663 2.140325 3.359471 4.068794 4.583347 17 H 3.818164 2.081066 3.148152 3.569685 3.659636 18 H 2.910100 2.181021 2.731756 2.755575 3.265260 19 O 2.566720 2.338329 1.375819 2.432609 2.698465 20 H 2.959672 3.171885 1.930310 2.458413 2.709876 6 7 8 9 10 6 H 0.000000 7 H 1.767657 0.000000 8 H 3.967323 3.765400 0.000000 9 H 2.891268 2.454456 1.796090 0.000000 10 H 2.809249 3.368906 1.759015 1.816776 0.000000 11 C 4.666682 4.299807 2.635955 3.750987 3.592426 12 H 5.512269 4.943493 2.779512 4.073505 4.148413 13 H 4.717322 4.745549 2.639177 3.974922 3.298097 14 H 5.045204 4.643504 3.695786 4.606251 4.470406 15 C 4.076009 2.802839 2.926886 2.815714 3.873764 16 H 4.952549 3.710308 2.880521 3.089782 4.223895 17 H 4.635699 3.320585 3.910838 3.863918 4.796926 18 H 3.660989 2.104877 3.277494 2.513433 3.911471 19 O 2.689252 3.378074 3.103883 3.421007 2.462828 20 H 2.320252 3.496985 3.670284 3.699609 2.554448 11 12 13 14 15 11 C 0.000000 12 H 1.091842 0.000000 13 H 1.089446 1.800631 0.000000 14 H 1.100825 1.771599 1.762993 0.000000 15 C 2.547633 2.692931 3.469685 2.929843 0.000000 16 H 2.760033 2.461454 3.683225 3.300703 1.093467 17 H 2.809058 2.969908 3.839101 2.769439 1.099974 18 H 3.500989 3.724554 4.308793 3.898621 1.088446 19 O 2.710776 3.736484 2.366460 3.028546 3.731782 20 H 3.675837 4.682956 3.265998 3.981318 4.467655 16 17 18 19 20 16 H 0.000000 17 H 1.761326 0.000000 18 H 1.788133 1.771355 0.000000 19 O 4.455203 4.157608 4.069039 0.000000 20 H 5.236012 4.928344 4.622857 0.972152 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340196 0.130499 1.576036 2 6 0 0.756274 0.049695 -0.160776 3 6 0 -0.660222 -0.093737 -0.118981 4 6 0 -1.633508 0.979484 -0.574316 5 1 0 -1.761836 0.887323 -1.656844 6 1 0 -2.603104 0.821563 -0.092575 7 1 0 -1.301088 1.990571 -0.343140 8 1 0 0.578887 -0.267095 2.012041 9 1 0 -0.463193 1.182835 1.817843 10 1 0 -1.164255 -0.489261 1.933094 11 6 0 1.616627 -1.166049 -0.238122 12 1 0 2.586358 -1.007475 0.237898 13 1 0 1.125956 -2.057260 0.151590 14 1 0 1.792367 -1.334260 -1.311732 15 6 0 1.431882 1.374814 -0.255821 16 1 0 2.284674 1.428129 0.426509 17 1 0 1.836641 1.434606 -1.276868 18 1 0 0.776177 2.229829 -0.101822 19 8 0 -1.082847 -1.380396 -0.361415 20 1 0 -2.049944 -1.424568 -0.272798 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1185220 2.3586565 1.9052506 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7133892451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.340196 0.130499 1.576036 2 C 2 1.9255 1.100 0.756274 0.049695 -0.160776 3 C 3 1.9255 1.100 -0.660222 -0.093737 -0.118981 4 C 4 1.9255 1.100 -1.633508 0.979484 -0.574316 5 H 5 1.4430 1.100 -1.761836 0.887323 -1.656844 6 H 6 1.4430 1.100 -2.603104 0.821563 -0.092575 7 H 7 1.4430 1.100 -1.301088 1.990571 -0.343140 8 H 8 1.4430 1.100 0.578887 -0.267095 2.012041 9 H 9 1.4430 1.100 -0.463193 1.182835 1.817843 10 H 10 1.4430 1.100 -1.164255 -0.489261 1.933094 11 C 11 1.9255 1.100 1.616627 -1.166049 -0.238122 12 H 12 1.4430 1.100 2.586358 -1.007475 0.237898 13 H 13 1.4430 1.100 1.125956 -2.057260 0.151590 14 H 14 1.4430 1.100 1.792367 -1.334260 -1.311732 15 C 15 1.9255 1.100 1.431882 1.374814 -0.255821 16 H 16 1.4430 1.100 2.284674 1.428129 0.426509 17 H 17 1.4430 1.100 1.836641 1.434606 -1.276868 18 H 18 1.4430 1.100 0.776177 2.229829 -0.101822 19 O 19 1.7500 1.100 -1.082847 -1.380396 -0.361415 20 H 20 1.4430 1.100 -2.049944 -1.424568 -0.272798 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.03D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999955 0.007817 0.005227 0.000861 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1380 557. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1365 227. Error on total polarization charges = 0.00576 SCF Done: E(RB3LYP) = -311.473736303 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0099 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 0.000515802 -0.000025921 0.000170970 2 6 0.000301504 0.000388221 0.001074422 3 6 -0.000945139 0.000509934 -0.000867863 4 6 0.000191760 -0.000287495 0.000200176 5 1 0.000044663 -0.000023209 0.000003319 6 1 -0.000066759 -0.000043713 -0.000009474 7 1 -0.000125494 -0.000010437 0.000038196 8 1 0.000069506 -0.000032202 0.000096122 9 1 -0.000084442 0.000041627 0.000075261 10 1 -0.000035938 0.000121058 -0.000079627 11 6 -0.000257907 -0.000159615 -0.000275705 12 1 -0.000000982 -0.000020673 0.000115872 13 1 -0.000111776 0.000124391 0.000139344 14 1 0.000022424 0.000000319 -0.000014746 15 6 -0.000185325 -0.000189992 -0.000519306 16 1 -0.000085737 0.000001117 0.000055270 17 1 0.000001427 -0.000143555 -0.000041446 18 1 0.000092977 0.000028206 -0.000040951 19 8 0.000542976 -0.000134721 -0.000024332 20 1 0.000116461 -0.000143341 -0.000095502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074422 RMS 0.000283047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567285 RMS 0.000161261 Search for a saddle point. Step number 26 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01203 0.00045 0.00116 0.00515 0.00883 Eigenvalues --- 0.01670 0.02735 0.03008 0.04572 0.05336 Eigenvalues --- 0.05624 0.05968 0.06476 0.06879 0.07051 Eigenvalues --- 0.07945 0.07964 0.12039 0.13180 0.13287 Eigenvalues --- 0.15852 0.15973 0.15992 0.16001 0.16002 Eigenvalues --- 0.16004 0.16009 0.16038 0.16080 0.16128 Eigenvalues --- 0.16215 0.16902 0.17502 0.20338 0.25261 Eigenvalues --- 0.26584 0.30534 0.33514 0.33638 0.33792 Eigenvalues --- 0.33999 0.34352 0.34358 0.34391 0.34483 Eigenvalues --- 0.34496 0.34644 0.34875 0.34945 0.35090 Eigenvalues --- 0.35144 0.42355 0.48572 0.52974 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.35776 0.33888 -0.31053 0.22395 0.22041 D31 D39 D32 D11 D29 1 0.20051 0.19897 0.19439 -0.18401 -0.17491 RFO step: Lambda0=3.212728770D-05 Lambda=-3.12905959D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02964115 RMS(Int)= 0.00076479 Iteration 2 RMS(Cart)= 0.00080666 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28714 -0.00051 0.00000 0.02603 0.02603 3.31317 R2 2.06395 -0.00003 0.00000 -0.00121 -0.00121 2.06274 R3 2.05365 0.00003 0.00000 -0.00033 -0.00033 2.05332 R4 2.06202 -0.00003 0.00000 0.00015 0.00015 2.06218 R5 2.69164 0.00046 0.00000 -0.00432 -0.00432 2.68731 R6 2.81831 0.00014 0.00000 0.00444 0.00444 2.82274 R7 2.81653 -0.00031 0.00000 0.00212 0.00212 2.81865 R8 2.86991 -0.00030 0.00000 -0.00336 -0.00336 2.86655 R9 2.59992 0.00057 0.00000 -0.00478 -0.00478 2.59514 R10 2.06735 0.00003 0.00000 0.00023 0.00023 2.06759 R11 2.06761 -0.00002 0.00000 -0.00010 -0.00010 2.06751 R12 2.05819 0.00005 0.00000 0.00011 0.00011 2.05830 R13 2.06328 0.00001 0.00000 0.00017 0.00017 2.06345 R14 2.05875 -0.00021 0.00000 -0.00061 -0.00061 2.05814 R15 2.08026 -0.00000 0.00000 -0.00084 -0.00084 2.07942 R16 2.06635 0.00008 0.00000 0.00082 0.00082 2.06717 R17 2.07865 -0.00006 0.00000 -0.00130 -0.00130 2.07735 R18 2.05686 0.00008 0.00000 -0.00009 -0.00009 2.05677 R19 1.83710 0.00014 0.00000 0.00052 0.00052 1.83763 A1 2.09080 -0.00021 0.00000 0.00164 0.00159 2.09239 A2 1.89740 0.00002 0.00000 0.00688 0.00684 1.90423 A3 1.67770 0.00017 0.00000 -0.01807 -0.01808 1.65962 A4 1.93791 0.00005 0.00000 0.00745 0.00738 1.94529 A5 1.87351 0.00002 0.00000 0.00125 0.00122 1.87473 A6 1.97328 -0.00004 0.00000 -0.00315 -0.00314 1.97015 A7 2.08648 0.00051 0.00000 0.00276 0.00275 2.08923 A8 2.14384 -0.00031 0.00000 0.00160 0.00159 2.14543 A9 2.04874 -0.00019 0.00000 -0.00490 -0.00490 2.04384 A10 1.40265 -0.00005 0.00000 -0.02264 -0.02260 1.38005 A11 1.89543 0.00007 0.00000 -0.00363 -0.00358 1.89186 A12 1.92706 0.00014 0.00000 -0.00018 -0.00014 1.92692 A13 2.16202 -0.00010 0.00000 0.00570 0.00550 2.16752 A14 1.97631 0.00031 0.00000 0.00671 0.00659 1.98290 A15 1.99455 -0.00026 0.00000 0.00290 0.00280 1.99735 A16 1.88843 0.00005 0.00000 -0.00124 -0.00124 1.88719 A17 1.91125 -0.00008 0.00000 0.00118 0.00118 1.91243 A18 1.97881 -0.00015 0.00000 -0.00032 -0.00032 1.97849 A19 1.89607 0.00003 0.00000 -0.00039 -0.00039 1.89568 A20 1.90079 0.00006 0.00000 0.00064 0.00064 1.90143 A21 1.88705 0.00010 0.00000 0.00013 0.00013 1.88718 A22 1.95127 0.00007 0.00000 -0.00207 -0.00207 1.94920 A23 1.96978 0.00011 0.00000 0.00130 0.00129 1.97107 A24 1.84132 -0.00008 0.00000 0.00265 0.00265 1.84397 A25 1.94214 -0.00005 0.00000 -0.00235 -0.00235 1.93979 A26 1.88137 -0.00005 0.00000 0.00023 0.00023 1.88160 A27 1.87106 -0.00003 0.00000 0.00062 0.00061 1.87168 A28 1.93593 0.00010 0.00000 -0.00173 -0.00173 1.93421 A29 1.84868 -0.00019 0.00000 0.00236 0.00236 1.85104 A30 2.00017 -0.00007 0.00000 -0.00045 -0.00046 1.99972 A31 1.86461 0.00000 0.00000 -0.00141 -0.00141 1.86320 A32 1.92116 0.00005 0.00000 -0.00068 -0.00068 1.92048 A33 1.88631 0.00010 0.00000 0.00208 0.00207 1.88839 A34 1.90923 0.00027 0.00000 0.00441 0.00441 1.91364 D1 -0.60167 -0.00014 0.00000 -0.05912 -0.05910 -0.66077 D2 -2.74217 -0.00002 0.00000 -0.05850 -0.05855 -2.80072 D3 1.34144 0.00016 0.00000 -0.05950 -0.05949 1.28195 D4 1.65148 -0.00024 0.00000 -0.03977 -0.03972 1.61177 D5 -0.48901 -0.00012 0.00000 -0.03914 -0.03916 -0.52818 D6 -2.68859 0.00006 0.00000 -0.04014 -0.04010 -2.72869 D7 -2.59157 -0.00020 0.00000 -0.04906 -0.04904 -2.64061 D8 1.55112 -0.00008 0.00000 -0.04843 -0.04849 1.50263 D9 -0.64846 0.00010 0.00000 -0.04943 -0.04943 -0.69788 D10 1.72533 0.00005 0.00000 0.00327 0.00327 1.72860 D11 -2.70772 0.00009 0.00000 -0.01573 -0.01576 -2.72348 D12 -0.16289 -0.00007 0.00000 0.01268 0.01273 -0.15016 D13 -1.51629 0.00019 0.00000 -0.00357 -0.00358 -1.51987 D14 0.33384 0.00024 0.00000 -0.02257 -0.02261 0.31123 D15 2.87868 0.00007 0.00000 0.00584 0.00587 2.88455 D16 -2.62406 -0.00003 0.00000 -0.01102 -0.01102 -2.63508 D17 -0.41880 0.00006 0.00000 -0.01485 -0.01484 -0.43364 D18 1.61878 0.00003 0.00000 -0.01180 -0.01179 1.60699 D19 0.61217 -0.00016 0.00000 -0.00489 -0.00490 0.60727 D20 2.81743 -0.00007 0.00000 -0.00871 -0.00872 2.80871 D21 -1.42817 -0.00010 0.00000 -0.00567 -0.00567 -1.43384 D22 2.38103 -0.00006 0.00000 -0.05301 -0.05302 2.32801 D23 -1.88525 -0.00011 0.00000 -0.05422 -0.05422 -1.93947 D24 0.19250 -0.00015 0.00000 -0.05029 -0.05029 0.14221 D25 -0.85856 0.00013 0.00000 -0.05931 -0.05930 -0.91786 D26 1.15835 0.00007 0.00000 -0.06051 -0.06051 1.09784 D27 -3.04709 0.00003 0.00000 -0.05659 -0.05658 -3.10367 D28 3.05582 -0.00002 0.00000 -0.01671 -0.01673 3.03910 D29 -1.16348 0.00000 0.00000 -0.01724 -0.01725 -1.18073 D30 0.94551 -0.00003 0.00000 -0.01645 -0.01646 0.92905 D31 1.47177 0.00004 0.00000 0.01214 0.01215 1.48392 D32 -2.74753 0.00006 0.00000 0.01161 0.01162 -2.73591 D33 -0.63854 0.00002 0.00000 0.01240 0.01242 -0.62613 D34 -1.06758 0.00004 0.00000 -0.01769 -0.01769 -1.08527 D35 0.99630 0.00006 0.00000 -0.01821 -0.01821 0.97809 D36 3.10529 0.00002 0.00000 -0.01742 -0.01742 3.08787 D37 1.55298 -0.00006 0.00000 0.01329 0.01330 1.56629 D38 3.08921 0.00004 0.00000 -0.01032 -0.01032 3.07889 D39 -0.58971 -0.00007 0.00000 0.01609 0.01608 -0.57363 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.122691 0.001800 NO RMS Displacement 0.029628 0.001200 NO Predicted change in Energy=-2.390005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041154 -0.003082 0.010820 2 6 0 0.010382 -0.004303 2.047517 3 6 0 1.192327 -0.000689 1.256781 4 6 0 2.077204 1.214257 1.052029 5 1 0 2.778183 1.270015 1.890252 6 1 0 2.648529 1.099740 0.126022 7 1 0 1.520838 2.148817 0.993582 8 1 0 -0.953282 -0.586394 0.149605 9 1 0 -0.264144 1.022390 -0.270811 10 1 0 0.569628 -0.523048 -0.729060 11 6 0 -0.488092 -1.287320 2.627709 12 1 0 -1.572933 -1.279425 2.751694 13 1 0 -0.163312 -2.161798 2.065579 14 1 0 -0.035509 -1.356295 3.628333 15 6 0 -0.702142 1.243957 2.446177 16 1 0 -1.778622 1.148158 2.276977 17 1 0 -0.559496 1.341994 3.531749 18 1 0 -0.329151 2.149439 1.971217 19 8 0 1.864721 -1.198064 1.267150 20 1 0 2.627897 -1.149625 0.666454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037349 0.000000 3 C 1.753254 1.422065 0.000000 4 C 2.655838 2.597621 1.516913 0.000000 5 H 3.619628 3.051121 2.128594 1.094120 0.000000 6 H 2.909275 3.445412 2.147110 1.094081 1.777164 7 H 2.834839 2.833405 2.190336 1.089203 1.776859 8 H 1.091555 2.206706 2.484457 3.638758 4.516630 9 H 1.086570 2.550315 2.345535 2.696040 3.739956 10 H 1.091257 2.879449 2.145734 2.909174 3.866987 11 C 2.949089 1.493731 2.521640 3.914255 4.213354 12 H 3.389363 2.151438 3.393610 4.736117 5.116046 13 H 2.982786 2.164551 2.676248 4.176714 4.523325 14 H 3.862333 2.080617 2.994914 4.208163 4.223185 15 C 2.814778 1.491568 2.559847 3.109549 3.524541 16 H 3.078898 2.140410 3.344725 4.046265 4.574809 17 H 3.804582 2.083320 3.169725 3.621811 3.720187 18 H 2.925654 2.181676 2.729170 2.740442 3.230398 19 O 2.576569 2.339361 1.373291 2.431197 2.704456 20 H 2.977961 3.173402 1.931166 2.457614 2.715682 6 7 8 9 10 6 H 0.000000 7 H 1.767742 0.000000 8 H 3.977015 3.783510 0.000000 9 H 2.940599 2.460425 1.799957 0.000000 10 H 2.772442 3.318307 1.759352 1.814813 0.000000 11 C 4.668498 4.302698 2.617002 3.712995 3.601496 12 H 5.511380 4.941176 2.763173 4.018310 4.156719 13 H 4.722918 4.750467 2.603250 3.950688 3.321552 14 H 5.049985 4.652950 3.679213 4.573154 4.477428 15 C 4.078101 2.805431 2.947457 2.760971 3.849914 16 H 4.922257 3.678975 2.866281 2.966595 4.164548 17 H 4.684985 3.379504 3.913138 3.827381 4.786209 18 H 3.656938 2.092422 3.345534 2.510211 3.904035 19 O 2.682616 3.375605 3.092603 3.439158 2.473412 20 H 2.313468 3.494613 3.661858 3.736310 2.564474 11 12 13 14 15 11 C 0.000000 12 H 1.091932 0.000000 13 H 1.089120 1.798991 0.000000 14 H 1.100381 1.771461 1.762772 0.000000 15 C 2.546789 2.686833 3.469057 2.933122 0.000000 16 H 2.778495 2.482100 3.689136 3.337198 1.093900 17 H 2.781309 2.916740 3.818792 2.750391 1.099284 18 H 3.502507 3.730046 4.315457 3.888757 1.088396 19 O 2.719341 3.745391 2.383105 3.034979 3.733946 20 H 3.684408 4.691699 3.282208 3.988630 4.470549 16 17 18 19 20 16 H 0.000000 17 H 1.760197 0.000000 18 H 1.788021 1.772085 0.000000 19 O 4.449546 4.178173 4.063812 0.000000 20 H 5.224079 4.957576 4.618481 0.972430 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304560 0.139618 1.574739 2 6 0 0.749223 0.047938 -0.166504 3 6 0 -0.664881 -0.096412 -0.124778 4 6 0 -1.644486 0.976899 -0.559982 5 1 0 -1.784977 0.891203 -1.641655 6 1 0 -2.608435 0.814373 -0.068656 7 1 0 -1.310716 1.986880 -0.325678 8 1 0 0.594854 -0.303127 2.006621 9 1 0 -0.379329 1.197659 1.810519 10 1 0 -1.157970 -0.436850 1.935596 11 6 0 1.615293 -1.166670 -0.243200 12 1 0 2.587970 -0.998693 0.223701 13 1 0 1.134506 -2.056875 0.159989 14 1 0 1.783191 -1.344301 -1.316091 15 6 0 1.426165 1.372936 -0.270930 16 1 0 2.245051 1.449135 0.450344 17 1 0 1.881031 1.403983 -1.271209 18 1 0 0.761959 2.229568 -0.172859 19 8 0 -1.093458 -1.381643 -0.349348 20 1 0 -2.059991 -1.425664 -0.251898 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1252769 2.3586868 1.9035061 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7614667003 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.304560 0.139618 1.574739 2 C 2 1.9255 1.100 0.749223 0.047938 -0.166504 3 C 3 1.9255 1.100 -0.664881 -0.096412 -0.124778 4 C 4 1.9255 1.100 -1.644486 0.976899 -0.559982 5 H 5 1.4430 1.100 -1.784977 0.891203 -1.641655 6 H 6 1.4430 1.100 -2.608435 0.814373 -0.068656 7 H 7 1.4430 1.100 -1.310716 1.986880 -0.325678 8 H 8 1.4430 1.100 0.594854 -0.303127 2.006621 9 H 9 1.4430 1.100 -0.379329 1.197659 1.810519 10 H 10 1.4430 1.100 -1.157970 -0.436850 1.935596 11 C 11 1.9255 1.100 1.615293 -1.166670 -0.243200 12 H 12 1.4430 1.100 2.587970 -0.998693 0.223701 13 H 13 1.4430 1.100 1.134506 -2.056875 0.159989 14 H 14 1.4430 1.100 1.783191 -1.344301 -1.316091 15 C 15 1.9255 1.100 1.426165 1.372936 -0.270930 16 H 16 1.4430 1.100 2.245051 1.449135 0.450344 17 H 17 1.4430 1.100 1.881031 1.403983 -1.271209 18 H 18 1.4430 1.100 0.761959 2.229568 -0.172859 19 O 19 1.7500 1.100 -1.093458 -1.381643 -0.349348 20 H 20 1.4430 1.100 -2.059991 -1.425664 -0.251898 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.002161 -0.004516 0.000454 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1117 822. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1374 602. Error on total polarization charges = 0.00579 SCF Done: E(RB3LYP) = -311.473732846 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0099 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 -0.000106622 -0.000037374 0.000019636 2 6 -0.000013750 -0.000153933 -0.000209429 3 6 0.000279011 -0.000111166 0.000217539 4 6 -0.000022649 0.000060021 -0.000116537 5 1 -0.000006798 -0.000010673 -0.000000840 6 1 -0.000041912 -0.000000167 -0.000007861 7 1 0.000042191 -0.000016188 0.000035202 8 1 -0.000024058 0.000023445 -0.000016930 9 1 0.000027664 -0.000003421 -0.000063703 10 1 0.000072424 0.000038831 0.000047701 11 6 0.000104089 0.000093388 0.000004855 12 1 0.000000515 -0.000010122 -0.000000181 13 1 0.000039067 -0.000021618 -0.000076656 14 1 0.000008734 0.000007049 -0.000011261 15 6 0.000072872 0.000048418 0.000131038 16 1 -0.000007462 -0.000028817 0.000001815 17 1 -0.000014220 0.000036344 0.000009287 18 1 -0.000072526 -0.000027322 -0.000026791 19 8 -0.000303679 0.000018609 0.000022490 20 1 -0.000032893 0.000094696 0.000040627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303679 RMS 0.000083993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314070 RMS 0.000075688 Search for a saddle point. Step number 27 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00914 0.00087 0.00122 0.00444 0.00898 Eigenvalues --- 0.01628 0.02743 0.03013 0.04535 0.05336 Eigenvalues --- 0.05629 0.05968 0.06469 0.06881 0.07054 Eigenvalues --- 0.07942 0.07954 0.12041 0.13108 0.13236 Eigenvalues --- 0.15843 0.15972 0.15988 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16042 0.16081 0.16126 Eigenvalues --- 0.16215 0.16911 0.17492 0.20296 0.25258 Eigenvalues --- 0.26589 0.30553 0.33514 0.33639 0.33794 Eigenvalues --- 0.33989 0.34352 0.34358 0.34391 0.34486 Eigenvalues --- 0.34497 0.34644 0.34874 0.34946 0.35094 Eigenvalues --- 0.35144 0.42352 0.48567 0.52975 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.36455 0.32615 -0.30615 0.22774 0.22485 D39 D31 D32 D11 A3 1 0.21841 0.20759 0.20169 -0.20102 -0.17318 RFO step: Lambda0=8.432043019D-07 Lambda=-5.92727378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753977 RMS(Int)= 0.00006097 Iteration 2 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31317 0.00003 0.00000 -0.00412 -0.00412 3.30905 R2 2.06274 0.00001 0.00000 0.00026 0.00026 2.06300 R3 2.05332 0.00001 0.00000 0.00004 0.00004 2.05336 R4 2.06218 -0.00001 0.00000 -0.00002 -0.00002 2.06215 R5 2.68731 -0.00019 0.00000 0.00040 0.00040 2.68772 R6 2.82274 -0.00015 0.00000 -0.00088 -0.00088 2.82186 R7 2.81865 0.00007 0.00000 -0.00016 -0.00016 2.81849 R8 2.86655 0.00002 0.00000 0.00029 0.00029 2.86684 R9 2.59514 -0.00026 0.00000 0.00043 0.00043 2.59557 R10 2.06759 -0.00001 0.00000 -0.00003 -0.00003 2.06756 R11 2.06751 -0.00001 0.00000 -0.00001 -0.00001 2.06751 R12 2.05830 -0.00004 0.00000 -0.00008 -0.00008 2.05821 R13 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 R14 2.05814 0.00006 0.00000 0.00011 0.00011 2.05825 R15 2.07942 -0.00001 0.00000 0.00009 0.00009 2.07950 R16 2.06717 0.00001 0.00000 -0.00023 -0.00023 2.06694 R17 2.07735 0.00001 0.00000 0.00031 0.00031 2.07765 R18 2.05677 -0.00003 0.00000 0.00004 0.00004 2.05681 R19 1.83763 -0.00005 0.00000 -0.00012 -0.00012 1.83751 A1 2.09239 0.00006 0.00000 0.00044 0.00044 2.09284 A2 1.90423 0.00003 0.00000 -0.00039 -0.00039 1.90385 A3 1.65962 -0.00014 0.00000 0.00161 0.00161 1.66123 A4 1.94529 -0.00002 0.00000 -0.00107 -0.00107 1.94422 A5 1.87473 0.00006 0.00000 -0.00012 -0.00012 1.87461 A6 1.97015 -0.00000 0.00000 -0.00008 -0.00008 1.97007 A7 2.08923 -0.00031 0.00000 -0.00102 -0.00102 2.08822 A8 2.14543 0.00024 0.00000 0.00016 0.00016 2.14560 A9 2.04384 0.00008 0.00000 0.00085 0.00085 2.04468 A10 1.38005 0.00006 0.00000 0.00298 0.00298 1.38304 A11 1.89186 -0.00007 0.00000 0.00017 0.00017 1.89202 A12 1.92692 -0.00006 0.00000 -0.00081 -0.00081 1.92611 A13 2.16752 0.00010 0.00000 0.00005 0.00005 2.16756 A14 1.98290 -0.00018 0.00000 -0.00123 -0.00123 1.98166 A15 1.99735 0.00010 0.00000 -0.00010 -0.00010 1.99725 A16 1.88719 -0.00002 0.00000 0.00002 0.00002 1.88721 A17 1.91243 -0.00004 0.00000 -0.00029 -0.00029 1.91214 A18 1.97849 0.00004 0.00000 0.00000 0.00000 1.97849 A19 1.89568 0.00003 0.00000 0.00032 0.00032 1.89600 A20 1.90143 -0.00001 0.00000 -0.00027 -0.00027 1.90117 A21 1.88718 0.00000 0.00000 0.00024 0.00024 1.88742 A22 1.94920 0.00003 0.00000 0.00041 0.00041 1.94960 A23 1.97107 -0.00008 0.00000 -0.00047 -0.00047 1.97059 A24 1.84397 -0.00001 0.00000 -0.00048 -0.00048 1.84350 A25 1.93979 0.00002 0.00000 0.00035 0.00035 1.94014 A26 1.88160 0.00001 0.00000 -0.00019 -0.00019 1.88141 A27 1.87168 0.00003 0.00000 0.00034 0.00034 1.87202 A28 1.93421 -0.00006 0.00000 0.00014 0.00014 1.93435 A29 1.85104 0.00008 0.00000 -0.00025 -0.00025 1.85079 A30 1.99972 0.00002 0.00000 0.00010 0.00010 1.99982 A31 1.86320 -0.00001 0.00000 0.00065 0.00065 1.86385 A32 1.92048 -0.00002 0.00000 -0.00011 -0.00011 1.92037 A33 1.88839 -0.00001 0.00000 -0.00051 -0.00051 1.88787 A34 1.91364 -0.00015 0.00000 -0.00120 -0.00120 1.91244 D1 -0.66077 0.00009 0.00000 0.00784 0.00784 -0.65293 D2 -2.80072 -0.00003 0.00000 0.00698 0.00698 -2.79374 D3 1.28195 -0.00008 0.00000 0.00754 0.00754 1.28949 D4 1.61177 0.00014 0.00000 0.00626 0.00626 1.61803 D5 -0.52818 0.00002 0.00000 0.00540 0.00540 -0.52278 D6 -2.72869 -0.00002 0.00000 0.00596 0.00596 -2.72273 D7 -2.64061 0.00009 0.00000 0.00676 0.00676 -2.63385 D8 1.50263 -0.00003 0.00000 0.00590 0.00590 1.50853 D9 -0.69788 -0.00008 0.00000 0.00646 0.00646 -0.69142 D10 1.72860 0.00003 0.00000 0.00006 0.00006 1.72866 D11 -2.72348 -0.00001 0.00000 0.00220 0.00220 -2.72128 D12 -0.15016 0.00006 0.00000 -0.00032 -0.00032 -0.15048 D13 -1.51987 0.00001 0.00000 -0.00001 -0.00001 -1.51988 D14 0.31123 -0.00003 0.00000 0.00214 0.00214 0.31336 D15 2.88455 0.00004 0.00000 -0.00039 -0.00039 2.88416 D16 -2.63508 0.00000 0.00000 0.00394 0.00394 -2.63114 D17 -0.43364 -0.00001 0.00000 0.00436 0.00436 -0.42928 D18 1.60699 -0.00002 0.00000 0.00423 0.00423 1.61122 D19 0.60727 0.00001 0.00000 0.00403 0.00403 0.61131 D20 2.80871 -0.00000 0.00000 0.00446 0.00446 2.81317 D21 -1.43384 -0.00001 0.00000 0.00433 0.00433 -1.42951 D22 2.32801 0.00003 0.00000 0.01850 0.01850 2.34651 D23 -1.93947 0.00003 0.00000 0.01920 0.01920 -1.92027 D24 0.14221 0.00009 0.00000 0.01845 0.01845 0.16066 D25 -0.91786 -0.00001 0.00000 0.01833 0.01833 -0.89953 D26 1.09784 -0.00001 0.00000 0.01903 0.01903 1.11687 D27 -3.10367 0.00004 0.00000 0.01828 0.01828 -3.08539 D28 3.03910 0.00005 0.00000 0.00496 0.00496 3.04406 D29 -1.18073 0.00005 0.00000 0.00519 0.00519 -1.17554 D30 0.92905 0.00006 0.00000 0.00528 0.00528 0.93434 D31 1.48392 -0.00001 0.00000 0.00110 0.00110 1.48502 D32 -2.73591 -0.00001 0.00000 0.00132 0.00132 -2.73458 D33 -0.62613 -0.00001 0.00000 0.00142 0.00142 -0.62471 D34 -1.08527 -0.00000 0.00000 0.00396 0.00396 -1.08130 D35 0.97809 -0.00000 0.00000 0.00419 0.00419 0.98228 D36 3.08787 0.00000 0.00000 0.00429 0.00429 3.09216 D37 1.56629 0.00001 0.00000 0.00058 0.00058 1.56687 D38 3.07889 -0.00000 0.00000 0.00324 0.00324 3.08213 D39 -0.57363 0.00007 0.00000 0.00107 0.00107 -0.57256 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.035917 0.001800 NO RMS Displacement 0.007540 0.001200 NO Predicted change in Energy=-2.549974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038335 -0.002134 0.008616 2 6 0 0.008634 -0.004271 2.047532 3 6 0 1.190422 -0.000427 1.256181 4 6 0 2.076920 1.213910 1.053686 5 1 0 2.779083 1.266266 1.891119 6 1 0 2.646541 1.100997 0.126437 7 1 0 1.521913 2.149453 0.998948 8 1 0 -0.954394 -0.579475 0.147573 9 1 0 -0.255644 1.023377 -0.277359 10 1 0 0.570437 -0.528194 -0.728588 11 6 0 -0.488363 -1.287818 2.626612 12 1 0 -1.573551 -1.282778 2.747720 13 1 0 -0.159387 -2.161515 2.065596 14 1 0 -0.038417 -1.354791 3.628610 15 6 0 -0.703711 1.243683 2.447145 16 1 0 -1.782148 1.141346 2.295983 17 1 0 -0.543546 1.351649 3.529491 18 1 0 -0.342920 2.147073 1.958919 19 8 0 1.861892 -1.198576 1.267152 20 1 0 2.626446 -1.149051 0.668403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039458 0.000000 3 C 1.751075 1.422278 0.000000 4 C 2.654286 2.597980 1.517069 0.000000 5 H 3.618079 3.051903 2.128732 1.094106 0.000000 6 H 2.905054 3.445399 2.147031 1.094079 1.777353 7 H 2.836275 2.833384 2.190443 1.089160 1.776644 8 H 1.091694 2.206384 2.482850 3.636775 4.515037 9 H 1.086590 2.555587 2.343294 2.692367 3.737761 10 H 1.091244 2.880445 2.145281 2.912202 3.867954 11 C 2.951172 1.493263 2.520670 3.913236 4.211947 12 H 3.391111 2.151315 3.392442 4.735942 5.116328 13 H 2.984753 2.163853 2.673469 4.173550 4.518266 14 H 3.864458 2.079886 2.995457 4.207506 4.222217 15 C 2.818015 1.491481 2.560067 3.110390 3.526972 16 H 3.095235 2.140343 3.349777 4.054747 4.580868 17 H 3.805854 2.083176 3.162703 3.607690 3.705593 18 H 2.918141 2.181679 2.730703 2.746974 3.244583 19 O 2.574150 2.338787 1.373518 2.431439 2.702965 20 H 2.975196 3.172611 1.930540 2.456422 2.711474 6 7 8 9 10 6 H 0.000000 7 H 1.767858 0.000000 8 H 3.973810 3.782061 0.000000 9 H 2.931169 2.461039 1.799432 0.000000 10 H 2.774084 3.325579 1.759374 1.814770 0.000000 11 C 4.667434 4.301783 2.620032 3.718713 3.599369 12 H 5.510235 4.941691 2.763830 4.025710 4.153409 13 H 4.719911 4.748573 2.610307 3.955028 3.317808 14 H 5.050258 4.650750 3.682085 4.578151 4.476510 15 C 4.078018 2.805547 2.945298 2.769877 3.853347 16 H 4.931719 3.689905 2.874382 2.994365 4.179719 17 H 4.671216 3.362478 3.916045 3.831808 4.786022 18 H 3.659118 2.097416 3.330007 2.504247 3.900509 19 O 2.684203 3.375917 3.093252 3.436066 2.469868 20 H 2.314487 3.494192 3.663071 3.730999 2.562073 11 12 13 14 15 11 C 0.000000 12 H 1.091936 0.000000 13 H 1.089179 1.799259 0.000000 14 H 1.100426 1.771381 1.763079 0.000000 15 C 2.546975 2.688861 3.469473 2.930963 0.000000 16 H 2.772009 2.474663 3.687184 3.323732 1.093778 17 H 2.790166 2.934669 3.825296 2.754959 1.099446 18 H 3.502206 3.728343 4.313815 3.891483 1.088416 19 O 2.716578 3.741850 2.377043 3.035137 3.733542 20 H 3.681830 4.688434 3.276903 3.988314 4.469793 16 17 18 19 20 16 H 0.000000 17 H 1.760654 0.000000 18 H 1.787870 1.771904 0.000000 19 O 4.451152 4.172285 4.066093 0.000000 20 H 5.227871 4.948553 4.620282 0.972366 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310060 0.138557 1.574445 2 6 0 0.750384 0.048347 -0.165299 3 6 0 -0.663984 -0.095746 -0.124409 4 6 0 -1.643254 0.977093 -0.562067 5 1 0 -1.783835 0.889002 -1.643522 6 1 0 -2.607062 0.815973 -0.070008 7 1 0 -1.308916 1.987444 -0.330380 8 1 0 0.591701 -0.298161 2.007920 9 1 0 -0.392112 1.195705 1.811894 10 1 0 -1.160029 -0.444086 1.933461 11 6 0 1.614725 -1.166901 -0.242255 12 1 0 2.586031 -1.002075 0.228618 13 1 0 1.130575 -2.057421 0.156347 14 1 0 1.786305 -1.341109 -1.315171 15 6 0 1.427839 1.373071 -0.268621 16 1 0 2.258141 1.441638 0.440073 17 1 0 1.866163 1.412415 -1.276145 18 1 0 0.766821 2.229926 -0.152416 19 8 0 -1.091204 -1.381385 -0.350610 20 1 0 -2.058041 -1.424702 -0.256558 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1249755 2.3591454 1.9038935 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7798288160 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310060 0.138557 1.574445 2 C 2 1.9255 1.100 0.750384 0.048347 -0.165299 3 C 3 1.9255 1.100 -0.663984 -0.095746 -0.124409 4 C 4 1.9255 1.100 -1.643254 0.977093 -0.562067 5 H 5 1.4430 1.100 -1.783835 0.889002 -1.643522 6 H 6 1.4430 1.100 -2.607062 0.815973 -0.070008 7 H 7 1.4430 1.100 -1.308916 1.987444 -0.330380 8 H 8 1.4430 1.100 0.591701 -0.298161 2.007920 9 H 9 1.4430 1.100 -0.392112 1.195705 1.811894 10 H 10 1.4430 1.100 -1.160029 -0.444086 1.933461 11 C 11 1.9255 1.100 1.614725 -1.166901 -0.242255 12 H 12 1.4430 1.100 2.586031 -1.002075 0.228618 13 H 13 1.4430 1.100 1.130575 -2.057421 0.156347 14 H 14 1.4430 1.100 1.786305 -1.341109 -1.315171 15 C 15 1.9255 1.100 1.427839 1.373071 -0.268621 16 H 16 1.4430 1.100 2.258141 1.441638 0.440073 17 H 17 1.4430 1.100 1.866163 1.412415 -1.276145 18 H 18 1.4430 1.100 0.766821 2.229926 -0.152416 19 O 19 1.7500 1.100 -1.091204 -1.381385 -0.350610 20 H 20 1.4430 1.100 -2.058041 -1.424702 -0.256558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000351 0.000622 -0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1312 417. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1384 417. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473735105 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0099 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 -0.000094112 -0.000058149 -0.000088105 2 6 0.000056796 0.000026190 0.000017814 3 6 -0.000001958 0.000006839 0.000038449 4 6 -0.000006600 -0.000004690 0.000006514 5 1 0.000012658 -0.000006149 -0.000008085 6 1 -0.000022365 0.000011861 -0.000005365 7 1 -0.000004974 0.000007698 0.000033719 8 1 0.000023414 0.000021628 0.000015248 9 1 0.000006751 0.000028284 0.000024027 10 1 0.000004719 0.000022271 0.000014374 11 6 -0.000034399 -0.000000963 -0.000036016 12 1 0.000006927 -0.000009522 0.000014887 13 1 -0.000005554 -0.000000871 0.000004660 14 1 0.000020793 -0.000016946 -0.000009697 15 6 0.000024420 -0.000003040 -0.000031198 16 1 -0.000015159 -0.000005903 0.000006493 17 1 -0.000011593 -0.000014368 -0.000014204 18 1 0.000000243 -0.000001312 -0.000012315 19 8 0.000018369 0.000002614 0.000017568 20 1 0.000021625 -0.000005474 0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094112 RMS 0.000025490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065951 RMS 0.000019124 Search for a saddle point. Step number 28 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01022 0.00078 0.00124 0.00461 0.00680 Eigenvalues --- 0.01556 0.02749 0.03014 0.04537 0.05329 Eigenvalues --- 0.05632 0.05968 0.06460 0.06881 0.07072 Eigenvalues --- 0.07942 0.07953 0.12065 0.12832 0.13191 Eigenvalues --- 0.15835 0.15971 0.15987 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16048 0.16085 0.16131 Eigenvalues --- 0.16222 0.16942 0.17492 0.20214 0.25262 Eigenvalues --- 0.26688 0.30573 0.33514 0.33639 0.33802 Eigenvalues --- 0.33982 0.34351 0.34357 0.34391 0.34482 Eigenvalues --- 0.34490 0.34644 0.34874 0.34949 0.35101 Eigenvalues --- 0.35141 0.42380 0.48585 0.52977 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36491 0.32391 -0.30816 0.23041 0.22443 D39 D31 D32 D11 A3 1 0.21356 0.21271 0.20647 -0.19725 -0.16995 RFO step: Lambda0=3.472689982D-08 Lambda=-4.90020929D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108906 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30905 0.00007 0.00000 -0.00051 -0.00051 3.30854 R2 2.06300 -0.00003 0.00000 -0.00000 -0.00000 2.06300 R3 2.05336 0.00002 0.00000 0.00005 0.00005 2.05340 R4 2.06215 -0.00002 0.00000 -0.00003 -0.00003 2.06212 R5 2.68772 -0.00007 0.00000 0.00004 0.00004 2.68775 R6 2.82186 0.00001 0.00000 -0.00002 -0.00002 2.82184 R7 2.81849 -0.00003 0.00000 -0.00011 -0.00011 2.81838 R8 2.86684 -0.00001 0.00000 0.00008 0.00008 2.86692 R9 2.59557 0.00003 0.00000 0.00025 0.00025 2.59582 R10 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06755 R11 2.06751 -0.00001 0.00000 -0.00001 -0.00001 2.06750 R12 2.05821 0.00000 0.00000 0.00001 0.00001 2.05822 R13 2.06346 -0.00000 0.00000 -0.00004 -0.00004 2.06342 R14 2.05825 -0.00001 0.00000 0.00000 0.00000 2.05825 R15 2.07950 0.00000 0.00000 0.00002 0.00002 2.07953 R16 2.06694 0.00001 0.00000 0.00004 0.00004 2.06698 R17 2.07765 -0.00002 0.00000 -0.00004 -0.00004 2.07761 R18 2.05681 0.00001 0.00000 0.00002 0.00002 2.05682 R19 1.83751 0.00001 0.00000 0.00001 0.00001 1.83751 A1 2.09284 -0.00001 0.00000 0.00009 0.00009 2.09292 A2 1.90385 -0.00004 0.00000 -0.00040 -0.00040 1.90344 A3 1.66123 -0.00001 0.00000 0.00065 0.00065 1.66189 A4 1.94422 0.00002 0.00000 -0.00031 -0.00031 1.94391 A5 1.87461 0.00002 0.00000 0.00005 0.00005 1.87466 A6 1.97007 0.00001 0.00000 0.00010 0.00010 1.97016 A7 2.08822 0.00002 0.00000 -0.00006 -0.00006 2.08815 A8 2.14560 -0.00006 0.00000 -0.00012 -0.00012 2.14548 A9 2.04468 0.00003 0.00000 0.00020 0.00020 2.04489 A10 1.38304 -0.00002 0.00000 0.00033 0.00033 1.38337 A11 1.89202 0.00001 0.00000 0.00008 0.00008 1.89210 A12 1.92611 0.00003 0.00000 0.00024 0.00024 1.92636 A13 2.16756 -0.00001 0.00000 -0.00020 -0.00020 2.16737 A14 1.98166 0.00002 0.00000 -0.00006 -0.00006 1.98160 A15 1.99725 -0.00001 0.00000 -0.00010 -0.00010 1.99715 A16 1.88721 0.00001 0.00000 0.00004 0.00004 1.88725 A17 1.91214 -0.00000 0.00000 -0.00003 -0.00003 1.91211 A18 1.97849 -0.00000 0.00000 -0.00004 -0.00004 1.97845 A19 1.89600 0.00000 0.00000 0.00003 0.00003 1.89603 A20 1.90117 -0.00000 0.00000 -0.00007 -0.00007 1.90110 A21 1.88742 0.00001 0.00000 0.00007 0.00007 1.88748 A22 1.94960 0.00002 0.00000 0.00023 0.00023 1.94983 A23 1.97059 0.00001 0.00000 0.00002 0.00002 1.97061 A24 1.84350 -0.00001 0.00000 -0.00015 -0.00015 1.84335 A25 1.94014 -0.00001 0.00000 -0.00000 -0.00000 1.94014 A26 1.88141 -0.00000 0.00000 0.00014 0.00014 1.88155 A27 1.87202 -0.00001 0.00000 -0.00027 -0.00027 1.87176 A28 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A29 1.85079 -0.00000 0.00000 -0.00003 -0.00003 1.85076 A30 1.99982 -0.00001 0.00000 -0.00000 -0.00000 1.99982 A31 1.86385 -0.00001 0.00000 -0.00010 -0.00010 1.86375 A32 1.92037 0.00000 0.00000 -0.00002 -0.00002 1.92035 A33 1.88787 0.00001 0.00000 0.00017 0.00017 1.88805 A34 1.91244 0.00003 0.00000 0.00011 0.00011 1.91256 D1 -0.65293 -0.00000 0.00000 0.00165 0.00165 -0.65128 D2 -2.79374 0.00002 0.00000 0.00177 0.00177 -2.79197 D3 1.28949 0.00001 0.00000 0.00167 0.00167 1.29117 D4 1.61803 -0.00002 0.00000 0.00085 0.00085 1.61888 D5 -0.52278 0.00000 0.00000 0.00097 0.00097 -0.52181 D6 -2.72273 -0.00001 0.00000 0.00088 0.00088 -2.72185 D7 -2.63385 -0.00002 0.00000 0.00113 0.00113 -2.63272 D8 1.50853 0.00000 0.00000 0.00125 0.00125 1.50978 D9 -0.69142 -0.00001 0.00000 0.00115 0.00115 -0.69027 D10 1.72866 0.00001 0.00000 0.00042 0.00042 1.72908 D11 -2.72128 0.00000 0.00000 0.00074 0.00074 -2.72054 D12 -0.15048 -0.00001 0.00000 0.00002 0.00002 -0.15046 D13 -1.51988 0.00002 0.00000 0.00067 0.00067 -1.51921 D14 0.31336 0.00002 0.00000 0.00099 0.00099 0.31435 D15 2.88416 0.00000 0.00000 0.00027 0.00027 2.88443 D16 -2.63114 -0.00001 0.00000 -0.00188 -0.00188 -2.63302 D17 -0.42928 -0.00000 0.00000 -0.00168 -0.00168 -0.43096 D18 1.61122 -0.00002 0.00000 -0.00208 -0.00208 1.60914 D19 0.61131 -0.00002 0.00000 -0.00210 -0.00210 0.60921 D20 2.81317 -0.00001 0.00000 -0.00190 -0.00190 2.81127 D21 -1.42951 -0.00002 0.00000 -0.00230 -0.00230 -1.43181 D22 2.34651 -0.00000 0.00000 -0.00023 -0.00023 2.34629 D23 -1.92027 -0.00001 0.00000 -0.00038 -0.00038 -1.92065 D24 0.16066 -0.00000 0.00000 -0.00018 -0.00018 0.16047 D25 -0.89953 0.00001 0.00000 0.00000 0.00000 -0.89953 D26 1.11687 0.00000 0.00000 -0.00014 -0.00014 1.11673 D27 -3.08539 0.00001 0.00000 0.00005 0.00005 -3.08534 D28 3.04406 -0.00001 0.00000 0.00153 0.00153 3.04559 D29 -1.17554 -0.00001 0.00000 0.00158 0.00158 -1.17397 D30 0.93434 -0.00000 0.00000 0.00161 0.00161 0.93595 D31 1.48502 0.00002 0.00000 0.00113 0.00113 1.48615 D32 -2.73458 0.00003 0.00000 0.00117 0.00117 -2.73341 D33 -0.62471 0.00003 0.00000 0.00121 0.00121 -0.62349 D34 -1.08130 0.00003 0.00000 0.00184 0.00184 -1.07946 D35 0.98228 0.00003 0.00000 0.00188 0.00188 0.98417 D36 3.09216 0.00003 0.00000 0.00192 0.00192 3.09408 D37 1.56687 0.00002 0.00000 0.00067 0.00067 1.56755 D38 3.08213 0.00001 0.00000 0.00113 0.00113 3.08326 D39 -0.57256 -0.00000 0.00000 0.00045 0.00045 -0.57210 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004261 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-2.276463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038083 -0.001989 0.008360 2 6 0 0.008470 -0.004340 2.047498 3 6 0 1.190196 -0.000506 1.256018 4 6 0 2.076819 1.213877 1.054046 5 1 0 2.779806 1.265154 1.890848 6 1 0 2.645479 1.101866 0.126102 7 1 0 1.521958 2.149608 1.000980 8 1 0 -0.954925 -0.578007 0.147627 9 1 0 -0.254333 1.023696 -0.277887 10 1 0 0.569850 -0.529053 -0.728796 11 6 0 -0.488191 -1.287862 2.626902 12 1 0 -1.573136 -1.282544 2.749975 13 1 0 -0.160479 -2.161523 2.065089 14 1 0 -0.036308 -1.355442 3.628001 15 6 0 -0.704064 1.243632 2.446509 16 1 0 -1.782490 1.141057 2.295271 17 1 0 -0.544135 1.351953 3.528833 18 1 0 -0.343377 2.146872 1.957909 19 8 0 1.861847 -1.198701 1.267254 20 1 0 2.626969 -1.149025 0.669237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039671 0.000000 3 C 1.750806 1.422298 0.000000 4 C 2.654166 2.597897 1.517109 0.000000 5 H 3.617997 3.052287 2.128793 1.094101 0.000000 6 H 2.904111 3.445181 2.147040 1.094076 1.777367 7 H 2.836968 2.832903 2.190457 1.089164 1.776599 8 H 1.091693 2.206068 2.482657 3.636471 4.514895 9 H 1.086614 2.556040 2.342759 2.691558 3.737340 10 H 1.091228 2.880674 2.145619 2.913295 3.868542 11 C 2.951750 1.493255 2.520633 3.913036 4.211825 12 H 3.393032 2.151455 3.392865 4.736082 5.116343 13 H 2.984745 2.163861 2.673746 4.173852 4.518601 14 H 3.864407 2.079777 2.994406 4.206180 4.220867 15 C 2.817742 1.491424 2.559954 3.110168 3.527970 16 H 3.095072 2.140295 3.349638 4.054653 4.581867 17 H 3.805650 2.083088 3.162710 3.607358 3.706630 18 H 2.917455 2.181635 2.730518 2.746779 3.245951 19 O 2.574232 2.338865 1.373650 2.431503 2.702240 20 H 2.975727 3.172766 1.930732 2.456431 2.709973 6 7 8 9 10 6 H 0.000000 7 H 1.767902 0.000000 8 H 3.973078 3.781937 0.000000 9 H 2.928861 2.461379 1.799262 0.000000 10 H 2.774704 3.327741 1.759391 1.814835 0.000000 11 C 4.667407 4.301223 2.620790 3.719649 3.599438 12 H 5.510611 4.941484 2.766003 4.028143 4.154755 13 H 4.720464 4.748555 2.610618 3.955245 3.317248 14 H 5.049123 4.649173 3.682562 4.578624 4.475715 15 C 4.077232 2.804554 2.943833 2.770011 3.853288 16 H 4.930897 3.689409 2.872702 2.995026 4.179444 17 H 4.670627 3.360808 3.914850 3.831822 4.786079 18 H 3.657980 2.096472 3.328074 2.503645 3.900377 19 O 2.684943 3.376034 3.094032 3.435801 2.470203 20 H 2.315567 3.494579 3.664438 3.730906 2.563318 11 12 13 14 15 11 C 0.000000 12 H 1.091916 0.000000 13 H 1.089180 1.799242 0.000000 14 H 1.100438 1.771464 1.762918 0.000000 15 C 2.547077 2.688669 3.469300 2.932065 0.000000 16 H 2.772154 2.474758 3.686589 3.325331 1.093799 17 H 2.790203 2.933605 3.825475 2.756395 1.099426 18 H 3.502273 3.728347 4.313607 3.892262 1.088424 19 O 2.716481 3.742272 2.377682 3.033263 3.733568 20 H 3.681840 4.689155 3.277716 3.986218 4.469819 16 17 18 19 20 16 H 0.000000 17 H 1.760590 0.000000 18 H 1.787882 1.772005 0.000000 19 O 4.451121 4.172448 4.066064 0.000000 20 H 5.227981 4.948543 4.620234 0.972370 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310352 0.139602 1.574402 2 6 0 0.750478 0.048212 -0.165295 3 6 0 -0.663909 -0.095819 -0.124097 4 6 0 -1.643006 0.976797 -0.562825 5 1 0 -1.784567 0.886923 -1.644000 6 1 0 -2.606458 0.817045 -0.069628 7 1 0 -1.307871 1.987369 -0.333242 8 1 0 0.592105 -0.295476 2.008074 9 1 0 -0.393416 1.196910 1.810898 10 1 0 -1.159481 -0.443681 1.934320 11 6 0 1.614675 -1.167140 -0.242057 12 1 0 2.586841 -1.001908 0.226851 13 1 0 1.131151 -2.057160 0.158420 14 1 0 1.784151 -1.342826 -1.315079 15 6 0 1.427789 1.372931 -0.268812 16 1 0 2.258109 1.441651 0.439878 17 1 0 1.866202 1.412074 -1.276283 18 1 0 0.766699 2.229750 -0.152673 19 8 0 -1.091176 -1.381662 -0.349848 20 1 0 -2.058104 -1.424869 -0.256648 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1246987 2.3592958 1.9039346 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7788269489 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310352 0.139602 1.574402 2 C 2 1.9255 1.100 0.750478 0.048212 -0.165295 3 C 3 1.9255 1.100 -0.663909 -0.095819 -0.124097 4 C 4 1.9255 1.100 -1.643006 0.976797 -0.562825 5 H 5 1.4430 1.100 -1.784567 0.886923 -1.644000 6 H 6 1.4430 1.100 -2.606458 0.817045 -0.069628 7 H 7 1.4430 1.100 -1.307871 1.987369 -0.333242 8 H 8 1.4430 1.100 0.592105 -0.295476 2.008074 9 H 9 1.4430 1.100 -0.393416 1.196910 1.810898 10 H 10 1.4430 1.100 -1.159481 -0.443681 1.934320 11 C 11 1.9255 1.100 1.614675 -1.167140 -0.242057 12 H 12 1.4430 1.100 2.586841 -1.001908 0.226851 13 H 13 1.4430 1.100 1.131151 -2.057160 0.158420 14 H 14 1.4430 1.100 1.784151 -1.342826 -1.315079 15 C 15 1.9255 1.100 1.427789 1.372931 -0.268812 16 H 16 1.4430 1.100 2.258109 1.441651 0.439878 17 H 17 1.4430 1.100 1.866202 1.412074 -1.276283 18 H 18 1.4430 1.100 0.766699 2.229750 -0.152673 19 O 19 1.7500 1.100 -1.091176 -1.381662 -0.349848 20 H 20 1.4430 1.100 -2.058104 -1.424869 -0.256648 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000264 0.000002 0.000009 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1239 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 692 119. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473735522 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0099 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 -0.000075685 -0.000027746 -0.000095979 2 6 0.000047489 0.000000522 0.000040268 3 6 0.000039629 -0.000012542 0.000023385 4 6 -0.000005426 -0.000012564 -0.000007092 5 1 0.000009598 -0.000010972 -0.000002776 6 1 -0.000015267 0.000014460 -0.000005090 7 1 0.000001320 0.000001843 0.000021901 8 1 0.000021277 0.000006008 0.000018203 9 1 0.000012080 0.000015088 0.000020308 10 1 0.000018557 0.000011869 0.000020773 11 6 -0.000022245 0.000007753 -0.000030980 12 1 0.000003710 0.000000223 0.000009239 13 1 0.000000046 -0.000002396 -0.000006979 14 1 0.000015253 -0.000012955 -0.000005734 15 6 -0.000011822 -0.000007461 -0.000031617 16 1 -0.000005403 -0.000005058 0.000006579 17 1 -0.000004146 -0.000003734 0.000002413 18 1 -0.000004940 -0.000006575 0.000004473 19 8 -0.000024798 0.000031939 0.000016582 20 1 0.000000772 0.000012296 0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095979 RMS 0.000022870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046395 RMS 0.000011736 Search for a saddle point. Step number 29 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00997 0.00077 0.00123 0.00303 0.00458 Eigenvalues --- 0.01522 0.02769 0.02998 0.04537 0.05295 Eigenvalues --- 0.05618 0.05968 0.06458 0.06879 0.07082 Eigenvalues --- 0.07939 0.07952 0.12086 0.12460 0.13190 Eigenvalues --- 0.15828 0.15968 0.15984 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16054 0.16088 0.16133 Eigenvalues --- 0.16230 0.16968 0.17500 0.20171 0.25268 Eigenvalues --- 0.26767 0.30584 0.33514 0.33639 0.33810 Eigenvalues --- 0.33974 0.34350 0.34357 0.34391 0.34470 Eigenvalues --- 0.34491 0.34644 0.34874 0.34950 0.35109 Eigenvalues --- 0.35138 0.42386 0.48623 0.52980 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36715 0.31235 -0.30736 0.22686 0.22428 D39 D31 D32 D11 D29 1 0.21221 0.20982 0.20385 -0.19317 -0.16565 RFO step: Lambda0=9.940350626D-12 Lambda=-1.25077624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451471 RMS(Int)= 0.00001442 Iteration 2 RMS(Cart)= 0.00001496 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 3.30854 0.00004 0.00000 -0.00020 -0.00020 3.30834 R2 2.06300 -0.00002 0.00000 0.00003 0.00003 2.06303 R3 2.05340 0.00000 0.00000 0.00002 0.00002 2.05342 R4 2.06212 -0.00001 0.00000 -0.00006 -0.00006 2.06206 R5 2.68775 -0.00002 0.00000 0.00008 0.00008 2.68784 R6 2.82184 -0.00001 0.00000 -0.00009 -0.00009 2.82175 R7 2.81838 -0.00001 0.00000 0.00004 0.00004 2.81842 R8 2.86692 -0.00002 0.00000 0.00002 0.00002 2.86694 R9 2.59582 -0.00005 0.00000 -0.00014 -0.00014 2.59569 R10 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R11 2.06750 -0.00000 0.00000 0.00001 0.00001 2.06751 R12 2.05822 -0.00000 0.00000 -0.00007 -0.00007 2.05815 R13 2.06342 -0.00000 0.00000 -0.00012 -0.00012 2.06330 R14 2.05825 0.00000 0.00000 0.00012 0.00012 2.05838 R15 2.07953 0.00000 0.00000 0.00005 0.00005 2.07957 R16 2.06698 0.00000 0.00000 0.00009 0.00009 2.06707 R17 2.07761 -0.00000 0.00000 -0.00002 -0.00002 2.07760 R18 2.05682 -0.00001 0.00000 -0.00011 -0.00011 2.05671 R19 1.83751 -0.00000 0.00000 -0.00004 -0.00004 1.83747 A1 2.09292 -0.00002 0.00000 0.00074 0.00074 2.09366 A2 1.90344 -0.00003 0.00000 -0.00150 -0.00150 1.90194 A3 1.66189 -0.00003 0.00000 0.00036 0.00036 1.66225 A4 1.94391 0.00003 0.00000 -0.00035 -0.00035 1.94356 A5 1.87466 0.00003 0.00000 0.00023 0.00023 1.87489 A6 1.97016 0.00002 0.00000 0.00080 0.00080 1.97096 A7 2.08815 -0.00000 0.00000 -0.00077 -0.00077 2.08738 A8 2.14548 0.00001 0.00000 0.00079 0.00079 2.14627 A9 2.04489 -0.00000 0.00000 0.00000 0.00000 2.04489 A10 1.38337 0.00000 0.00000 0.00012 0.00012 1.38349 A11 1.89210 0.00000 0.00000 -0.00033 -0.00033 1.89177 A12 1.92636 0.00000 0.00000 -0.00034 -0.00034 1.92602 A13 2.16737 0.00000 0.00000 0.00097 0.00097 2.16833 A14 1.98160 -0.00001 0.00000 -0.00025 -0.00025 1.98135 A15 1.99715 -0.00000 0.00000 -0.00030 -0.00030 1.99685 A16 1.88725 -0.00001 0.00000 -0.00026 -0.00026 1.88699 A17 1.91211 0.00000 0.00000 0.00017 0.00017 1.91227 A18 1.97845 0.00000 0.00000 0.00005 0.00005 1.97850 A19 1.89603 0.00000 0.00000 0.00006 0.00006 1.89609 A20 1.90110 0.00000 0.00000 -0.00012 -0.00012 1.90098 A21 1.88748 -0.00000 0.00000 0.00010 0.00010 1.88758 A22 1.94983 0.00000 0.00000 0.00027 0.00027 1.95011 A23 1.97061 -0.00000 0.00000 -0.00013 -0.00013 1.97048 A24 1.84335 -0.00000 0.00000 -0.00016 -0.00016 1.84319 A25 1.94014 0.00000 0.00000 -0.00006 -0.00006 1.94008 A26 1.88155 0.00000 0.00000 0.00072 0.00072 1.88228 A27 1.87176 -0.00001 0.00000 -0.00065 -0.00065 1.87111 A28 1.93433 0.00000 0.00000 -0.00018 -0.00018 1.93415 A29 1.85076 0.00000 0.00000 0.00013 0.00013 1.85089 A30 1.99982 -0.00000 0.00000 0.00020 0.00020 2.00002 A31 1.86375 -0.00000 0.00000 -0.00034 -0.00034 1.86341 A32 1.92035 0.00000 0.00000 -0.00021 -0.00021 1.92014 A33 1.88805 -0.00000 0.00000 0.00039 0.00039 1.88844 A34 1.91256 -0.00001 0.00000 -0.00048 -0.00048 1.91208 D1 -0.65128 0.00000 0.00000 0.00599 0.00599 -0.64529 D2 -2.79197 -0.00000 0.00000 0.00493 0.00493 -2.78704 D3 1.29117 -0.00000 0.00000 0.00578 0.00578 1.29695 D4 1.61888 0.00000 0.00000 0.00459 0.00459 1.62347 D5 -0.52181 -0.00001 0.00000 0.00354 0.00354 -0.51827 D6 -2.72185 -0.00000 0.00000 0.00438 0.00438 -2.71747 D7 -2.63272 0.00000 0.00000 0.00521 0.00521 -2.62751 D8 1.50978 -0.00000 0.00000 0.00416 0.00416 1.51393 D9 -0.69027 -0.00000 0.00000 0.00500 0.00500 -0.68527 D10 1.72908 -0.00000 0.00000 0.00079 0.00079 1.72987 D11 -2.72054 -0.00000 0.00000 0.00045 0.00045 -2.72009 D12 -0.15046 -0.00001 0.00000 0.00109 0.00109 -0.14937 D13 -1.51921 0.00001 0.00000 0.00103 0.00103 -1.51818 D14 0.31435 0.00001 0.00000 0.00070 0.00070 0.31505 D15 2.88443 0.00001 0.00000 0.00133 0.00133 2.88577 D16 -2.63302 -0.00001 0.00000 -0.00899 -0.00899 -2.64202 D17 -0.43096 -0.00000 0.00000 -0.00895 -0.00895 -0.43991 D18 1.60914 -0.00001 0.00000 -0.00990 -0.00990 1.59924 D19 0.60921 -0.00002 0.00000 -0.00927 -0.00927 0.59994 D20 2.81127 -0.00001 0.00000 -0.00923 -0.00923 2.80204 D21 -1.43181 -0.00002 0.00000 -0.01018 -0.01018 -1.44199 D22 2.34629 -0.00000 0.00000 -0.00349 -0.00349 2.34280 D23 -1.92065 -0.00001 0.00000 -0.00390 -0.00390 -1.92455 D24 0.16047 -0.00000 0.00000 -0.00321 -0.00321 0.15726 D25 -0.89953 0.00001 0.00000 -0.00330 -0.00330 -0.90283 D26 1.11673 0.00001 0.00000 -0.00371 -0.00371 1.11301 D27 -3.08534 0.00001 0.00000 -0.00302 -0.00302 -3.08836 D28 3.04559 0.00001 0.00000 0.00639 0.00639 3.05198 D29 -1.17397 0.00001 0.00000 0.00641 0.00641 -1.16755 D30 0.93595 0.00001 0.00000 0.00669 0.00669 0.94264 D31 1.48615 0.00001 0.00000 0.00615 0.00615 1.49230 D32 -2.73341 0.00001 0.00000 0.00617 0.00617 -2.72724 D33 -0.62349 0.00001 0.00000 0.00645 0.00645 -0.61705 D34 -1.07946 0.00001 0.00000 0.00549 0.00549 -1.07397 D35 0.98417 0.00001 0.00000 0.00551 0.00551 0.98967 D36 3.09408 0.00001 0.00000 0.00579 0.00579 3.09987 D37 1.56755 0.00000 0.00000 0.00299 0.00299 1.57053 D38 3.08326 0.00000 0.00000 0.00290 0.00290 3.08616 D39 -0.57210 0.00000 0.00000 0.00391 0.00391 -0.56820 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016470 0.001800 NO RMS Displacement 0.004515 0.001200 NO Predicted change in Energy=-6.253824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037267 -0.001854 0.008295 2 6 0 0.007927 -0.003823 2.047556 3 6 0 1.190115 -0.000027 1.256686 4 6 0 2.077405 1.213726 1.053773 5 1 0 2.784216 1.261657 1.887548 6 1 0 2.641679 1.103565 0.122928 7 1 0 1.523633 2.150341 1.006011 8 1 0 -0.956874 -0.573187 0.148745 9 1 0 -0.248962 1.024074 -0.280509 10 1 0 0.568922 -0.533912 -0.726660 11 6 0 -0.487468 -1.287638 2.627273 12 1 0 -1.571395 -1.280398 2.758396 13 1 0 -0.165792 -2.160578 2.060743 14 1 0 -0.027593 -1.359153 3.624478 15 6 0 -0.706462 1.243465 2.445461 16 1 0 -1.784346 1.140448 2.290358 17 1 0 -0.550718 1.350585 3.528507 18 1 0 -0.344810 2.147395 1.958989 19 8 0 1.861390 -1.198346 1.268416 20 1 0 2.628272 -1.147619 0.672781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039762 0.000000 3 C 1.750699 1.422342 0.000000 4 C 2.653770 2.598608 1.517120 0.000000 5 H 3.617847 3.055294 2.128613 1.094103 0.000000 6 H 2.900318 3.444873 2.147175 1.094081 1.777412 7 H 2.839682 2.832420 2.190469 1.089125 1.776496 8 H 1.091707 2.204654 2.483064 3.635791 4.515069 9 H 1.086624 2.557822 2.341515 2.688543 3.735919 10 H 1.091196 2.879580 2.145827 2.915424 3.868550 11 C 2.952112 1.493208 2.520067 3.912965 4.213077 12 H 3.398717 2.151556 3.394174 4.737101 5.117789 13 H 2.981468 2.163781 2.674504 4.175146 4.521531 14 H 3.862529 2.079631 2.989394 4.202290 4.218037 15 C 2.817520 1.491444 2.560559 3.112490 3.535030 16 H 3.092725 2.140222 3.349116 4.055568 4.587887 17 H 3.805865 2.083199 3.164778 3.612488 3.717854 18 H 2.918743 2.181744 2.731418 2.749233 3.252759 19 O 2.573790 2.338647 1.373578 2.431218 2.699360 20 H 2.976477 3.172457 1.930339 2.454497 2.702700 6 7 8 9 10 6 H 0.000000 7 H 1.767938 0.000000 8 H 3.970107 3.782251 0.000000 9 H 2.919741 2.462865 1.799067 0.000000 10 H 2.774789 3.334492 1.759525 1.815298 0.000000 11 C 4.667029 4.300316 2.621809 3.722378 3.596239 12 H 5.511711 4.941661 2.772735 4.036628 4.157380 13 H 4.721404 4.748752 2.607941 3.953529 3.309904 14 H 5.044883 4.645344 3.682665 4.580142 4.468697 15 C 4.077227 2.804954 2.939019 2.772788 3.853314 16 H 4.928368 3.689466 2.864919 2.996716 4.176571 17 H 4.674440 3.362369 3.910070 3.834875 4.786582 18 H 3.657844 2.097440 3.324631 2.507268 3.903463 19 O 2.686966 3.375891 3.096304 3.433935 2.468253 20 H 2.317401 3.493968 3.668495 3.728738 2.564369 11 12 13 14 15 11 C 0.000000 12 H 1.091852 0.000000 13 H 1.089246 1.799210 0.000000 14 H 1.100462 1.771899 1.762569 0.000000 15 C 2.547056 2.686246 3.468118 2.936761 0.000000 16 H 2.773266 2.474854 3.683642 3.333776 1.093848 17 H 2.788626 2.925221 3.825018 2.761439 1.099417 18 H 3.502342 3.727375 4.312892 3.894914 1.088364 19 O 2.715070 3.743099 2.379736 3.024094 3.733864 20 H 3.680691 4.690908 3.280140 3.976290 4.469913 16 17 18 19 20 16 H 0.000000 17 H 1.760400 0.000000 18 H 1.787739 1.772199 0.000000 19 O 4.450361 4.174126 4.066718 0.000000 20 H 5.227141 4.949966 4.620678 0.972348 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310493 0.142328 1.573945 2 6 0 0.750688 0.048106 -0.165493 3 6 0 -0.663782 -0.095499 -0.124164 4 6 0 -1.643704 0.975999 -0.563819 5 1 0 -1.790250 0.880521 -1.643851 6 1 0 -2.605084 0.820062 -0.065376 7 1 0 -1.306266 1.987342 -0.341297 8 1 0 0.594457 -0.287302 2.007889 9 1 0 -0.398299 1.199729 1.808347 10 1 0 -1.156486 -0.444788 1.934917 11 6 0 1.613577 -1.168171 -0.241410 12 1 0 2.589289 -1.001047 0.219239 13 1 0 1.132351 -2.055492 0.167908 14 1 0 1.774154 -1.350736 -1.314677 15 6 0 1.429436 1.372063 -0.269643 16 1 0 2.257608 1.441381 0.441573 17 1 0 1.871426 1.408713 -1.275635 18 1 0 0.768959 2.229757 -0.157091 19 8 0 -1.090998 -1.381674 -0.347676 20 1 0 -2.058199 -1.423715 -0.257025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1255063 2.3590820 1.9036952 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7847793070 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310493 0.142328 1.573945 2 C 2 1.9255 1.100 0.750688 0.048106 -0.165493 3 C 3 1.9255 1.100 -0.663782 -0.095499 -0.124164 4 C 4 1.9255 1.100 -1.643704 0.975999 -0.563819 5 H 5 1.4430 1.100 -1.790250 0.880521 -1.643851 6 H 6 1.4430 1.100 -2.605084 0.820062 -0.065376 7 H 7 1.4430 1.100 -1.306266 1.987342 -0.341297 8 H 8 1.4430 1.100 0.594457 -0.287302 2.007889 9 H 9 1.4430 1.100 -0.398299 1.199729 1.808347 10 H 10 1.4430 1.100 -1.156486 -0.444788 1.934917 11 C 11 1.9255 1.100 1.613577 -1.168171 -0.241410 12 H 12 1.4430 1.100 2.589289 -1.001047 0.219239 13 H 13 1.4430 1.100 1.132351 -2.055492 0.167908 14 H 14 1.4430 1.100 1.774154 -1.350736 -1.314677 15 C 15 1.9255 1.100 1.429436 1.372063 -0.269643 16 H 16 1.4430 1.100 2.257608 1.441381 0.441573 17 H 17 1.4430 1.100 1.871426 1.408713 -1.275635 18 H 18 1.4430 1.100 0.768959 2.229757 -0.157091 19 O 19 1.7500 1.100 -1.090998 -1.381674 -0.347676 20 H 20 1.4430 1.100 -2.058199 -1.423715 -0.257025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000740 -0.000120 0.000164 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1061 329. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1382 228. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473735887 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0099 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 -0.000086540 0.000008120 -0.000074390 2 6 0.000067038 0.000044576 0.000011298 3 6 -0.000030798 0.000042269 -0.000035289 4 6 -0.000025773 -0.000011485 0.000075311 5 1 0.000004980 0.000006127 0.000003841 6 1 -0.000004676 -0.000004653 -0.000002196 7 1 -0.000033811 0.000021331 0.000011412 8 1 0.000016784 0.000008952 -0.000006883 9 1 -0.000010123 0.000006804 0.000001945 10 1 -0.000009929 0.000027604 0.000010719 11 6 -0.000013263 -0.000033444 0.000000846 12 1 -0.000004808 -0.000008976 -0.000001925 13 1 0.000001985 -0.000003073 0.000012569 14 1 -0.000010363 -0.000017230 -0.000005552 15 6 -0.000004966 -0.000039127 -0.000025716 16 1 0.000007558 -0.000014304 0.000001848 17 1 0.000017838 0.000001682 0.000000036 18 1 0.000038794 0.000028753 -0.000017776 19 8 0.000066977 -0.000020586 0.000047914 20 1 0.000013095 -0.000043339 -0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086540 RMS 0.000028959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147766 RMS 0.000034429 Search for a saddle point. Step number 30 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01053 0.00071 0.00130 0.00236 0.00465 Eigenvalues --- 0.01512 0.02752 0.03004 0.04547 0.05271 Eigenvalues --- 0.05618 0.05968 0.06465 0.06881 0.07103 Eigenvalues --- 0.07940 0.07951 0.11978 0.12168 0.13196 Eigenvalues --- 0.15822 0.15965 0.15984 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16061 0.16089 0.16135 Eigenvalues --- 0.16241 0.16998 0.17506 0.20154 0.25284 Eigenvalues --- 0.26880 0.30633 0.33514 0.33639 0.33830 Eigenvalues --- 0.33971 0.34350 0.34357 0.34390 0.34458 Eigenvalues --- 0.34495 0.34643 0.34874 0.34953 0.35123 Eigenvalues --- 0.35137 0.42408 0.48617 0.52984 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36375 0.32809 -0.30768 0.23170 0.22282 D39 D31 D32 D11 A3 1 0.21514 0.21369 0.20690 -0.19643 -0.17059 RFO step: Lambda0=2.170636631D-10 Lambda=-8.78720420D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217329 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30834 0.00011 0.00000 0.00083 0.00083 3.30917 R2 2.06303 -0.00002 0.00000 -0.00008 -0.00008 2.06295 R3 2.05342 0.00000 0.00000 0.00000 0.00000 2.05343 R4 2.06206 -0.00003 0.00000 -0.00005 -0.00005 2.06202 R5 2.68784 -0.00009 0.00000 -0.00024 -0.00024 2.68760 R6 2.82175 0.00006 0.00000 0.00014 0.00014 2.82189 R7 2.81842 -0.00005 0.00000 -0.00011 -0.00011 2.81831 R8 2.86694 -0.00004 0.00000 -0.00015 -0.00015 2.86679 R9 2.59569 0.00010 0.00000 0.00012 0.00012 2.59580 R10 2.06755 0.00000 0.00000 0.00002 0.00002 2.06757 R11 2.06751 0.00000 0.00000 -0.00000 -0.00000 2.06751 R12 2.05815 0.00003 0.00000 0.00008 0.00008 2.05823 R13 2.06330 0.00001 0.00000 0.00005 0.00005 2.06336 R14 2.05838 -0.00001 0.00000 -0.00006 -0.00006 2.05831 R15 2.07957 -0.00001 0.00000 -0.00002 -0.00002 2.07956 R16 2.06707 -0.00001 0.00000 -0.00007 -0.00007 2.06701 R17 2.07760 0.00000 0.00000 0.00003 0.00003 2.07763 R18 2.05671 0.00005 0.00000 0.00013 0.00013 2.05685 R19 1.83747 0.00001 0.00000 0.00002 0.00002 1.83749 A1 2.09366 -0.00000 0.00000 -0.00038 -0.00038 2.09328 A2 1.90194 0.00001 0.00000 0.00060 0.00060 1.90254 A3 1.66225 0.00000 0.00000 -0.00047 -0.00047 1.66178 A4 1.94356 -0.00001 0.00000 0.00026 0.00026 1.94383 A5 1.87489 0.00000 0.00000 0.00019 0.00019 1.87508 A6 1.97096 -0.00000 0.00000 -0.00037 -0.00037 1.97059 A7 2.08738 0.00009 0.00000 0.00049 0.00049 2.08787 A8 2.14627 -0.00015 0.00000 -0.00066 -0.00066 2.14560 A9 2.04489 0.00006 0.00000 0.00018 0.00018 2.04506 A10 1.38349 0.00001 0.00000 -0.00012 -0.00012 1.38337 A11 1.89177 -0.00002 0.00000 0.00005 0.00005 1.89182 A12 1.92602 0.00003 0.00000 0.00029 0.00029 1.92631 A13 2.16833 -0.00007 0.00000 -0.00072 -0.00072 2.16762 A14 1.98135 0.00002 0.00000 0.00013 0.00013 1.98148 A15 1.99685 0.00003 0.00000 0.00037 0.00037 1.99722 A16 1.88699 0.00002 0.00000 0.00010 0.00010 1.88709 A17 1.91227 -0.00001 0.00000 -0.00005 -0.00005 1.91222 A18 1.97850 -0.00003 0.00000 -0.00015 -0.00015 1.97835 A19 1.89609 0.00000 0.00000 0.00004 0.00004 1.89613 A20 1.90098 0.00000 0.00000 -0.00001 -0.00001 1.90097 A21 1.88758 0.00002 0.00000 0.00009 0.00009 1.88767 A22 1.95011 0.00000 0.00000 -0.00008 -0.00008 1.95003 A23 1.97048 0.00001 0.00000 0.00011 0.00011 1.97060 A24 1.84319 0.00002 0.00000 0.00013 0.00013 1.84332 A25 1.94008 -0.00001 0.00000 0.00000 0.00000 1.94009 A26 1.88228 -0.00001 0.00000 -0.00034 -0.00034 1.88193 A27 1.87111 -0.00002 0.00000 0.00017 0.00017 1.87127 A28 1.93415 -0.00000 0.00000 0.00008 0.00008 1.93423 A29 1.85089 -0.00000 0.00000 -0.00005 -0.00005 1.85084 A30 2.00002 -0.00003 0.00000 -0.00020 -0.00020 1.99981 A31 1.86341 0.00001 0.00000 0.00028 0.00028 1.86369 A32 1.92014 0.00002 0.00000 0.00016 0.00016 1.92030 A33 1.88844 0.00000 0.00000 -0.00025 -0.00025 1.88819 A34 1.91208 0.00008 0.00000 0.00045 0.00045 1.91253 D1 -0.64529 -0.00003 0.00000 -0.00317 -0.00317 -0.64846 D2 -2.78704 0.00003 0.00000 -0.00238 -0.00238 -2.78942 D3 1.29695 -0.00001 0.00000 -0.00308 -0.00308 1.29386 D4 1.62347 -0.00003 0.00000 -0.00251 -0.00251 1.62096 D5 -0.51827 0.00003 0.00000 -0.00172 -0.00172 -0.51999 D6 -2.71747 -0.00001 0.00000 -0.00242 -0.00242 -2.71990 D7 -2.62751 -0.00004 0.00000 -0.00295 -0.00295 -2.63046 D8 1.51393 0.00003 0.00000 -0.00216 -0.00216 1.51177 D9 -0.68527 -0.00001 0.00000 -0.00286 -0.00286 -0.68813 D10 1.72987 0.00002 0.00000 -0.00009 -0.00009 1.72978 D11 -2.72009 0.00000 0.00000 -0.00009 -0.00009 -2.72018 D12 -0.14937 -0.00002 0.00000 -0.00034 -0.00034 -0.14971 D13 -1.51818 0.00002 0.00000 -0.00010 -0.00010 -1.51828 D14 0.31505 0.00001 0.00000 -0.00010 -0.00010 0.31495 D15 2.88577 -0.00001 0.00000 -0.00036 -0.00036 2.88541 D16 -2.64202 -0.00000 0.00000 0.00383 0.00383 -2.63819 D17 -0.43991 0.00000 0.00000 0.00386 0.00386 -0.43605 D18 1.59924 0.00000 0.00000 0.00420 0.00420 1.60344 D19 0.59994 0.00001 0.00000 0.00389 0.00389 0.60383 D20 2.80204 0.00001 0.00000 0.00392 0.00392 2.80596 D21 -1.44199 0.00001 0.00000 0.00426 0.00426 -1.43773 D22 2.34280 -0.00000 0.00000 0.00304 0.00304 2.34583 D23 -1.92455 0.00001 0.00000 0.00338 0.00338 -1.92117 D24 0.15726 -0.00001 0.00000 0.00292 0.00292 0.16018 D25 -0.90283 0.00001 0.00000 0.00304 0.00304 -0.89978 D26 1.11301 0.00002 0.00000 0.00339 0.00339 1.11640 D27 -3.08836 -0.00000 0.00000 0.00292 0.00292 -3.08544 D28 3.05198 -0.00002 0.00000 -0.00094 -0.00094 3.05105 D29 -1.16755 -0.00002 0.00000 -0.00087 -0.00087 -1.16842 D30 0.94264 -0.00002 0.00000 -0.00089 -0.00089 0.94174 D31 1.49230 -0.00000 0.00000 -0.00059 -0.00059 1.49170 D32 -2.72724 0.00000 0.00000 -0.00052 -0.00052 -2.72776 D33 -0.61705 -0.00000 0.00000 -0.00055 -0.00055 -0.61760 D34 -1.07397 0.00002 0.00000 -0.00026 -0.00026 -1.07423 D35 0.98967 0.00003 0.00000 -0.00019 -0.00019 0.98948 D36 3.09987 0.00002 0.00000 -0.00022 -0.00022 3.09965 D37 1.57053 -0.00001 0.00000 0.00015 0.00015 1.57068 D38 3.08616 0.00002 0.00000 0.00018 0.00018 3.08634 D39 -0.56820 -0.00003 0.00000 -0.00042 -0.00042 -0.56862 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008494 0.001800 NO RMS Displacement 0.002173 0.001200 NO Predicted change in Energy=-4.392514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037848 -0.001838 0.008074 2 6 0 0.008206 -0.004246 2.047427 3 6 0 1.190174 -0.000456 1.256453 4 6 0 2.076905 1.213733 1.054307 5 1 0 2.783313 1.261906 1.888420 6 1 0 2.641632 1.104071 0.123678 7 1 0 1.522524 2.150042 1.006555 8 1 0 -0.956035 -0.575556 0.147749 9 1 0 -0.251746 1.024098 -0.279085 10 1 0 0.569552 -0.531043 -0.727905 11 6 0 -0.487934 -1.287838 2.627184 12 1 0 -1.572315 -1.281322 2.754780 13 1 0 -0.163704 -2.161248 2.062900 14 1 0 -0.031589 -1.357634 3.626121 15 6 0 -0.705169 1.243558 2.445306 16 1 0 -1.783431 1.140328 2.293253 17 1 0 -0.546224 1.352488 3.527721 18 1 0 -0.344609 2.146720 1.956443 19 8 0 1.861601 -1.198762 1.267976 20 1 0 2.628571 -1.148280 0.672417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039875 0.000000 3 C 1.751139 1.422218 0.000000 4 C 2.654128 2.597937 1.517040 0.000000 5 H 3.618245 3.054446 2.128623 1.094110 0.000000 6 H 2.901036 3.444431 2.147065 1.094081 1.777442 7 H 2.839421 2.831524 2.190330 1.089170 1.776530 8 H 1.091664 2.205660 2.483179 3.636225 4.515410 9 H 1.086627 2.556898 2.342375 2.690076 3.737140 10 H 1.091172 2.880120 2.145779 2.914213 3.867888 11 C 2.952306 1.493279 2.520378 3.912825 4.212841 12 H 3.396478 2.151585 3.393663 4.736424 5.117624 13 H 2.983488 2.163897 2.674390 4.174695 4.520324 14 H 3.863740 2.079788 2.991649 4.203796 4.219629 15 C 2.817167 1.491384 2.559935 3.110579 3.532699 16 H 3.094131 2.140197 3.349428 4.054943 4.586264 17 H 3.805333 2.083120 3.162941 3.608023 3.712321 18 H 2.916598 2.181607 2.730551 2.747370 3.251371 19 O 2.574468 2.338694 1.373640 2.431490 2.699888 20 H 2.977494 3.172661 1.930695 2.455460 2.703998 6 7 8 9 10 6 H 0.000000 7 H 1.768029 0.000000 8 H 3.970508 3.782815 0.000000 9 H 2.922370 2.463464 1.799195 0.000000 10 H 2.773501 3.332375 1.759593 1.815057 0.000000 11 C 4.667222 4.299698 2.621844 3.721187 3.598282 12 H 5.510911 4.940503 2.770293 4.032766 4.156874 13 H 4.721525 4.748309 2.609600 3.954627 3.314185 14 H 5.047099 4.645555 3.683113 4.579492 4.472378 15 C 4.075596 2.802558 2.941238 2.770571 3.852712 16 H 4.928442 3.688421 2.869151 2.996079 4.178205 17 H 4.670293 3.357393 3.912738 3.832275 4.785707 18 H 3.655650 2.094870 3.325057 2.503296 3.900234 19 O 2.687175 3.376063 3.095541 3.435221 2.469571 20 H 2.318269 3.494841 3.667791 3.731060 2.565432 11 12 13 14 15 11 C 0.000000 12 H 1.091881 0.000000 13 H 1.089213 1.799209 0.000000 14 H 1.100453 1.771692 1.762643 0.000000 15 C 2.547202 2.687514 3.468735 2.935001 0.000000 16 H 2.772330 2.474261 3.684696 3.329460 1.093812 17 H 2.790284 2.930401 3.826011 2.760306 1.099432 18 H 3.502375 3.727744 4.313078 3.894394 1.088436 19 O 2.715824 3.742884 2.379105 3.028243 3.733543 20 H 3.681467 4.690563 3.279687 3.980534 4.469658 16 17 18 19 20 16 H 0.000000 17 H 1.760570 0.000000 18 H 1.787868 1.772109 0.000000 19 O 4.450707 4.172882 4.066153 0.000000 20 H 5.227867 4.948325 4.620124 0.972359 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310146 0.141771 1.574428 2 6 0 0.750478 0.048070 -0.165510 3 6 0 -0.663825 -0.095918 -0.124071 4 6 0 -1.643205 0.975990 -0.563661 5 1 0 -1.789207 0.881249 -1.643839 6 1 0 -2.604866 0.819970 -0.065788 7 1 0 -1.305508 1.987115 -0.340322 8 1 0 0.593567 -0.290342 2.008379 9 1 0 -0.395526 1.199316 1.809087 10 1 0 -1.157849 -0.443072 1.935004 11 6 0 1.614329 -1.167598 -0.241628 12 1 0 2.588541 -1.000910 0.222408 13 1 0 1.132469 -2.056186 0.164092 14 1 0 1.778680 -1.347464 -1.314771 15 6 0 1.427939 1.372621 -0.269616 16 1 0 2.258058 1.441569 0.439308 17 1 0 1.866733 1.411178 -1.276951 18 1 0 0.766925 2.229585 -0.154008 19 8 0 -1.090916 -1.382113 -0.348087 20 1 0 -2.058113 -1.424725 -0.257557 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1245457 2.3594861 1.9039873 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7817967877 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310146 0.141771 1.574428 2 C 2 1.9255 1.100 0.750478 0.048070 -0.165510 3 C 3 1.9255 1.100 -0.663825 -0.095918 -0.124071 4 C 4 1.9255 1.100 -1.643205 0.975990 -0.563661 5 H 5 1.4430 1.100 -1.789207 0.881249 -1.643839 6 H 6 1.4430 1.100 -2.604866 0.819970 -0.065788 7 H 7 1.4430 1.100 -1.305508 1.987115 -0.340322 8 H 8 1.4430 1.100 0.593567 -0.290342 2.008379 9 H 9 1.4430 1.100 -0.395526 1.199316 1.809087 10 H 10 1.4430 1.100 -1.157849 -0.443072 1.935004 11 C 11 1.9255 1.100 1.614329 -1.167598 -0.241628 12 H 12 1.4430 1.100 2.588541 -1.000910 0.222408 13 H 13 1.4430 1.100 1.132469 -2.056186 0.164092 14 H 14 1.4430 1.100 1.778680 -1.347464 -1.314771 15 C 15 1.9255 1.100 1.427939 1.372621 -0.269616 16 H 16 1.4430 1.100 2.258058 1.441569 0.439308 17 H 17 1.4430 1.100 1.866733 1.411178 -1.276951 18 H 18 1.4430 1.100 0.766925 2.229585 -0.154008 19 O 19 1.7500 1.100 -1.090916 -1.382113 -0.348087 20 H 20 1.4430 1.100 -2.058113 -1.424725 -0.257557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000014 -0.000151 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1293 410. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 826. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1383 1366. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473736128 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0099 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 -0.000034665 0.000005071 -0.000034322 2 6 -0.000010901 -0.000007470 0.000001132 3 6 0.000048945 -0.000033759 0.000017800 4 6 0.000005788 -0.000001549 -0.000007003 5 1 -0.000001028 -0.000002889 0.000000996 6 1 0.000004985 0.000012455 0.000002697 7 1 0.000013217 -0.000007545 -0.000000119 8 1 0.000009374 -0.000006380 0.000006173 9 1 0.000005755 0.000003863 0.000012247 10 1 0.000009807 -0.000001802 0.000004303 11 6 -0.000007122 0.000006321 -0.000009576 12 1 0.000001470 -0.000001250 -0.000003063 13 1 0.000003719 0.000000079 -0.000009467 14 1 0.000001615 -0.000004161 -0.000005387 15 6 -0.000019547 0.000003707 0.000005199 16 1 -0.000000118 -0.000000695 0.000006359 17 1 -0.000003135 -0.000001714 0.000002919 18 1 -0.000013590 -0.000009238 0.000017336 19 8 -0.000004603 0.000044392 0.000011900 20 1 -0.000009966 0.000002563 -0.000020124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048945 RMS 0.000013831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061786 RMS 0.000013604 Search for a saddle point. Step number 31 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01035 0.00001 0.00093 0.00243 0.00474 Eigenvalues --- 0.01512 0.02774 0.03008 0.04571 0.05252 Eigenvalues --- 0.05617 0.05969 0.06469 0.06881 0.07115 Eigenvalues --- 0.07940 0.07951 0.11778 0.12160 0.13212 Eigenvalues --- 0.15828 0.15963 0.15983 0.16000 0.16001 Eigenvalues --- 0.16005 0.16018 0.16063 0.16094 0.16138 Eigenvalues --- 0.16253 0.17037 0.17517 0.20199 0.25318 Eigenvalues --- 0.27020 0.30671 0.33514 0.33640 0.33858 Eigenvalues --- 0.33970 0.34350 0.34357 0.34390 0.34455 Eigenvalues --- 0.34496 0.34644 0.34877 0.34956 0.35136 Eigenvalues --- 0.35151 0.42446 0.48678 0.52989 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36287 0.33184 -0.30802 0.24172 0.23234 D31 D39 D32 D11 A3 1 0.22252 0.22124 0.21655 -0.19400 -0.17098 RFO step: Lambda0=1.676680735D-08 Lambda=-4.14506464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06478071 RMS(Int)= 0.00311413 Iteration 2 RMS(Cart)= 0.00321611 RMS(Int)= 0.00004726 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00004704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30917 0.00001 0.00000 -0.00287 -0.00287 3.30631 R2 2.06295 -0.00000 0.00000 -0.00105 -0.00105 2.06190 R3 2.05343 -0.00000 0.00000 -0.00043 -0.00043 2.05300 R4 2.06202 0.00000 0.00000 0.00201 0.00201 2.06403 R5 2.68760 0.00004 0.00000 0.00563 0.00563 2.69324 R6 2.82189 -0.00002 0.00000 -0.00317 -0.00317 2.81872 R7 2.81831 0.00002 0.00000 0.00233 0.00233 2.82064 R8 2.86679 0.00001 0.00000 0.00104 0.00104 2.86783 R9 2.59580 -0.00004 0.00000 -0.00292 -0.00292 2.59288 R10 2.06757 -0.00000 0.00000 -0.00013 -0.00013 2.06744 R11 2.06751 0.00000 0.00000 -0.00004 -0.00004 2.06747 R12 2.05823 -0.00002 0.00000 -0.00139 -0.00139 2.05684 R13 2.06336 -0.00000 0.00000 0.00104 0.00104 2.06440 R14 2.05831 0.00000 0.00000 -0.00125 -0.00125 2.05706 R15 2.07956 -0.00000 0.00000 0.00004 0.00004 2.07960 R16 2.06701 -0.00000 0.00000 -0.00164 -0.00164 2.06537 R17 2.07763 0.00000 0.00000 0.00111 0.00111 2.07874 R18 2.05685 -0.00002 0.00000 -0.00136 -0.00136 2.05549 R19 1.83749 0.00000 0.00000 0.00011 0.00011 1.83760 A1 2.09328 -0.00001 0.00000 -0.02036 -0.02041 2.07287 A2 1.90254 -0.00001 0.00000 0.02381 0.02387 1.92641 A3 1.66178 -0.00001 0.00000 -0.01404 -0.01414 1.64764 A4 1.94383 0.00002 0.00000 0.01313 0.01317 1.95699 A5 1.87508 0.00001 0.00000 0.00147 0.00117 1.87625 A6 1.97059 0.00001 0.00000 -0.01006 -0.00993 1.96066 A7 2.08787 -0.00003 0.00000 0.00251 0.00251 2.09038 A8 2.14560 0.00006 0.00000 0.00432 0.00432 2.14993 A9 2.04506 -0.00004 0.00000 -0.00656 -0.00656 2.03850 A10 1.38337 -0.00002 0.00000 0.00344 0.00345 1.38682 A11 1.89182 0.00002 0.00000 0.00162 0.00158 1.89340 A12 1.92631 -0.00000 0.00000 -0.01154 -0.01155 1.91475 A13 2.16762 0.00003 0.00000 0.00383 0.00381 2.17143 A14 1.98148 -0.00000 0.00000 0.00361 0.00362 1.98510 A15 1.99722 -0.00002 0.00000 -0.00306 -0.00310 1.99412 A16 1.88709 -0.00001 0.00000 -0.00165 -0.00165 1.88544 A17 1.91222 0.00001 0.00000 0.00283 0.00283 1.91504 A18 1.97835 0.00001 0.00000 0.00263 0.00263 1.98098 A19 1.89613 -0.00000 0.00000 -0.00144 -0.00144 1.89469 A20 1.90097 -0.00000 0.00000 -0.00080 -0.00080 1.90017 A21 1.88767 -0.00001 0.00000 -0.00173 -0.00174 1.88593 A22 1.95003 -0.00000 0.00000 -0.00334 -0.00335 1.94668 A23 1.97060 -0.00001 0.00000 0.00028 0.00028 1.97088 A24 1.84332 -0.00000 0.00000 0.00006 0.00005 1.84337 A25 1.94009 0.00000 0.00000 0.00217 0.00217 1.94225 A26 1.88193 0.00000 0.00000 -0.00752 -0.00753 1.87440 A27 1.87127 0.00000 0.00000 0.00833 0.00833 1.87960 A28 1.93423 0.00000 0.00000 0.00348 0.00347 1.93769 A29 1.85084 0.00000 0.00000 -0.00259 -0.00259 1.84826 A30 1.99981 0.00001 0.00000 0.00298 0.00297 2.00278 A31 1.86369 -0.00001 0.00000 0.00301 0.00301 1.86671 A32 1.92030 -0.00001 0.00000 -0.00007 -0.00008 1.92022 A33 1.88819 -0.00001 0.00000 -0.00719 -0.00719 1.88100 A34 1.91253 -0.00001 0.00000 -0.00319 -0.00319 1.90934 D1 -0.64846 0.00001 0.00000 -0.12054 -0.12044 -0.76890 D2 -2.78942 -0.00002 0.00000 -0.12549 -0.12540 -2.91481 D3 1.29386 0.00000 0.00000 -0.11488 -0.11480 1.17906 D4 1.62096 0.00001 0.00000 -0.09526 -0.09522 1.52575 D5 -0.51999 -0.00001 0.00000 -0.10021 -0.10018 -0.62017 D6 -2.71990 0.00000 0.00000 -0.08960 -0.08958 -2.80948 D7 -2.63046 0.00001 0.00000 -0.10578 -0.10590 -2.73636 D8 1.51177 -0.00001 0.00000 -0.11074 -0.11086 1.40091 D9 -0.68813 0.00000 0.00000 -0.10013 -0.10027 -0.78840 D10 1.72978 -0.00001 0.00000 -0.01744 -0.01744 1.71234 D11 -2.72018 -0.00000 0.00000 -0.01329 -0.01330 -2.73348 D12 -0.14971 -0.00000 0.00000 -0.00597 -0.00597 -0.15569 D13 -1.51828 -0.00001 0.00000 -0.01470 -0.01469 -1.53297 D14 0.31495 -0.00000 0.00000 -0.01055 -0.01055 0.30439 D15 2.88541 -0.00000 0.00000 -0.00324 -0.00322 2.88219 D16 -2.63819 0.00000 0.00000 0.10579 0.10579 -2.53240 D17 -0.43605 0.00000 0.00000 0.10622 0.10621 -0.32984 D18 1.60344 0.00000 0.00000 0.11646 0.11645 1.71989 D19 0.60383 -0.00000 0.00000 0.10259 0.10260 0.70642 D20 2.80596 -0.00000 0.00000 0.10302 0.10302 2.90898 D21 -1.43773 -0.00000 0.00000 0.11326 0.11326 -1.32447 D22 2.34583 0.00000 0.00000 0.10508 0.10509 2.45092 D23 -1.92117 -0.00000 0.00000 0.10894 0.10894 -1.81223 D24 0.16018 -0.00000 0.00000 0.09995 0.09995 0.26013 D25 -0.89978 0.00000 0.00000 0.10826 0.10826 -0.79152 D26 1.11640 -0.00000 0.00000 0.11211 0.11210 1.22850 D27 -3.08544 0.00000 0.00000 0.10312 0.10312 -2.98232 D28 3.05105 0.00000 0.00000 -0.00928 -0.00928 3.04177 D29 -1.16842 0.00000 0.00000 -0.01038 -0.01037 -1.17879 D30 0.94174 0.00000 0.00000 -0.00880 -0.00879 0.93295 D31 1.49170 0.00000 0.00000 -0.01592 -0.01593 1.47578 D32 -2.72776 -0.00000 0.00000 -0.01702 -0.01703 -2.74479 D33 -0.61760 0.00000 0.00000 -0.01544 -0.01544 -0.63304 D34 -1.07423 -0.00000 0.00000 -0.02523 -0.02523 -1.09947 D35 0.98948 -0.00001 0.00000 -0.02633 -0.02633 0.96315 D36 3.09965 -0.00000 0.00000 -0.02475 -0.02475 3.07490 D37 1.57068 -0.00000 0.00000 -0.02119 -0.02115 1.54953 D38 3.08634 -0.00002 0.00000 -0.02079 -0.02080 3.06554 D39 -0.56862 -0.00001 0.00000 -0.01212 -0.01215 -0.58076 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.231574 0.001800 NO RMS Displacement 0.064778 0.001200 NO Predicted change in Energy=-2.577862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034627 -0.005711 0.007357 2 6 0 0.006793 -0.001346 2.051447 3 6 0 1.189993 -0.002317 1.256945 4 6 0 2.085168 1.205549 1.050045 5 1 0 2.782550 1.258214 1.891361 6 1 0 2.660887 1.084773 0.127591 7 1 0 1.538904 2.144810 0.986251 8 1 0 -0.892683 -0.671069 0.114868 9 1 0 -0.332745 1.010996 -0.232843 10 1 0 0.621738 -0.436252 -0.752118 11 6 0 -0.505460 -1.282257 2.618675 12 1 0 -1.597373 -1.299862 2.647389 13 1 0 -0.109381 -2.159516 2.110264 14 1 0 -0.148508 -1.309178 3.659304 15 6 0 -0.698491 1.247445 2.464974 16 1 0 -1.782856 1.119921 2.415796 17 1 0 -0.441387 1.402351 3.523248 18 1 0 -0.403275 2.139779 1.917513 19 8 0 1.854337 -1.202852 1.256976 20 1 0 2.608289 -1.154755 0.644734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.044514 0.000000 3 C 1.749621 1.425199 0.000000 4 C 2.654784 2.603659 1.517592 0.000000 5 H 3.617106 3.052367 2.127829 1.094041 0.000000 6 H 2.910224 3.453272 2.149589 1.094058 1.776448 7 H 2.838833 2.843939 2.192069 1.088432 1.775368 8 H 1.091110 2.237839 2.467612 3.641957 4.515019 9 H 1.086400 2.521528 2.359025 2.744076 3.778679 10 H 1.092238 2.902977 2.132498 2.843401 3.811601 11 C 2.944526 1.491604 2.523314 3.919327 4.218292 12 H 3.329681 2.148172 3.374369 4.731775 5.128260 13 H 3.011093 2.162094 2.658953 4.154969 4.482416 14 H 3.879267 2.078400 3.044798 4.256922 4.278811 15 C 2.837428 1.492618 2.566633 3.122905 3.528002 16 H 3.181813 2.143090 3.382334 4.102952 4.597509 17 H 3.809145 2.082650 3.125799 3.541037 3.616297 18 H 2.896157 2.184150 2.750168 2.796004 3.305650 19 O 2.561811 2.342694 1.372093 2.428270 2.705710 20 H 2.951534 3.174424 1.927299 2.451319 2.721555 6 7 8 9 10 6 H 0.000000 7 H 1.766301 0.000000 8 H 3.963710 3.821138 0.000000 9 H 3.016154 2.504954 1.806592 0.000000 10 H 2.691752 3.244226 1.760760 1.809755 0.000000 11 C 4.672695 4.311498 2.606251 3.663331 3.653566 12 H 5.492599 4.945845 2.702894 3.903215 4.150533 13 H 4.704337 4.744203 2.609721 3.948695 3.420147 14 H 5.108492 4.682158 3.677500 4.534970 4.562447 15 C 4.095759 2.828042 3.039967 2.732744 3.863615 16 H 4.998397 3.758735 3.048659 3.021585 4.270765 17 H 4.610364 3.302901 4.014946 3.777987 4.773830 18 H 3.702154 2.153912 3.374894 2.429640 3.848833 19 O 2.675679 3.373370 3.022139 3.450219 2.478595 20 H 2.299062 3.485304 3.573726 3.756368 2.532553 11 12 13 14 15 11 C 0.000000 12 H 1.092432 0.000000 13 H 1.088551 1.800452 0.000000 14 H 1.100476 1.767276 1.767520 0.000000 15 C 2.541707 2.707404 3.475665 2.874930 0.000000 16 H 2.728252 2.437907 3.694397 3.180869 1.092945 17 H 2.833633 3.066820 3.846251 2.730692 1.100020 18 H 3.494624 3.713451 4.313637 3.872215 1.087716 19 O 2.725650 3.722494 2.345100 3.129516 3.739003 20 H 3.688920 4.660394 3.247006 4.087958 4.474218 16 17 18 19 20 16 H 0.000000 17 H 1.762315 0.000000 18 H 1.786516 1.767382 0.000000 19 O 4.468480 4.146495 4.087334 0.000000 20 H 5.252900 4.911737 4.641491 0.972418 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320940 0.100564 1.574176 2 6 0 0.754074 0.050561 -0.164181 3 6 0 -0.663828 -0.089596 -0.130947 4 6 0 -1.642670 0.992361 -0.548466 5 1 0 -1.772540 0.931237 -1.633050 6 1 0 -2.611617 0.817764 -0.071371 7 1 0 -1.315207 1.997465 -0.289200 8 1 0 0.519048 -0.446500 2.005063 9 1 0 -0.303876 1.153438 1.841438 10 1 0 -1.237833 -0.395599 1.899922 11 6 0 1.616558 -1.163551 -0.247459 12 1 0 2.544352 -1.035722 0.314916 13 1 0 1.097439 -2.073494 0.048280 14 1 0 1.886687 -1.262776 -1.309642 15 6 0 1.442553 1.372192 -0.249023 16 1 0 2.332684 1.391972 0.384857 17 1 0 1.787442 1.466036 -1.289353 18 1 0 0.810402 2.229867 -0.030149 19 8 0 -1.098397 -1.367817 -0.375772 20 1 0 -2.064294 -1.406334 -0.270147 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1361316 2.3467321 1.8985755 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.6150053738 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.320940 0.100564 1.574176 2 C 2 1.9255 1.100 0.754074 0.050561 -0.164181 3 C 3 1.9255 1.100 -0.663828 -0.089596 -0.130947 4 C 4 1.9255 1.100 -1.642670 0.992361 -0.548466 5 H 5 1.4430 1.100 -1.772540 0.931237 -1.633050 6 H 6 1.4430 1.100 -2.611617 0.817764 -0.071371 7 H 7 1.4430 1.100 -1.315207 1.997465 -0.289200 8 H 8 1.4430 1.100 0.519048 -0.446500 2.005063 9 H 9 1.4430 1.100 -0.303876 1.153438 1.841438 10 H 10 1.4430 1.100 -1.237833 -0.395599 1.899922 11 C 11 1.9255 1.100 1.616558 -1.163551 -0.247459 12 H 12 1.4430 1.100 2.544352 -1.035722 0.314916 13 H 13 1.4430 1.100 1.097439 -2.073494 0.048280 14 H 14 1.4430 1.100 1.886687 -1.262776 -1.309642 15 C 15 1.9255 1.100 1.442553 1.372192 -0.249023 16 H 16 1.4430 1.100 2.332684 1.391972 0.384857 17 H 17 1.4430 1.100 1.787442 1.466036 -1.289353 18 H 18 1.4430 1.100 0.810402 2.229867 -0.030149 19 O 19 1.7500 1.100 -1.098397 -1.367817 -0.375772 20 H 20 1.4430 1.100 -2.064294 -1.406334 -0.270147 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 1.96D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 -0.010845 0.002210 0.002532 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5532492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1042 107. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 861. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1205 252. Error on total polarization charges = 0.00579 SCF Done: E(RB3LYP) = -311.473542127 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0099 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 0.000275664 -0.000001663 -0.000078971 2 6 0.001542745 0.000468234 -0.000351260 3 6 -0.002018150 0.001028948 -0.000381070 4 6 -0.000497947 0.000063104 0.000929703 5 1 0.000076980 0.000092344 0.000058659 6 1 -0.000124016 -0.000260535 -0.000074456 7 1 -0.000728317 0.000569971 0.000248729 8 1 -0.000103623 0.000391310 -0.000007159 9 1 -0.000154008 -0.000133638 -0.000371882 10 1 -0.000537639 0.000225903 -0.000076985 11 6 0.000175061 -0.000463372 0.000331590 12 1 0.000006709 -0.000063389 0.000073785 13 1 -0.000201089 -0.000201266 0.000059700 14 1 0.000081056 -0.000247645 0.000006569 15 6 0.000717151 -0.000311958 -0.000085431 16 1 0.000042157 -0.000148029 -0.000384933 17 1 -0.000003065 -0.000192129 -0.000043474 18 1 0.000708041 0.000530981 -0.000651878 19 8 0.000592834 -0.001011571 0.000565902 20 1 0.000149455 -0.000335601 0.000232862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018150 RMS 0.000505816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003131832 RMS 0.000667094 Search for a saddle point. Step number 32 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 14 15 18 19 20 21 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01119 0.00049 0.00107 0.00252 0.00480 Eigenvalues --- 0.01457 0.02754 0.03030 0.04592 0.05306 Eigenvalues --- 0.05655 0.05969 0.06494 0.06881 0.07150 Eigenvalues --- 0.07941 0.07952 0.11693 0.12170 0.13180 Eigenvalues --- 0.15827 0.15960 0.15982 0.16000 0.16002 Eigenvalues --- 0.16004 0.16022 0.16064 0.16094 0.16137 Eigenvalues --- 0.16268 0.17057 0.17510 0.20150 0.25402 Eigenvalues --- 0.27122 0.30679 0.33514 0.33640 0.33883 Eigenvalues --- 0.33976 0.34350 0.34356 0.34391 0.34456 Eigenvalues --- 0.34497 0.34644 0.34879 0.34959 0.35137 Eigenvalues --- 0.35168 0.42676 0.48736 0.52992 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D31 1 -0.36324 0.33518 -0.30964 0.24025 0.22069 D37 D32 D39 D11 A3 1 0.21619 0.21499 0.20087 -0.19463 -0.17514 RFO step: Lambda0=3.653636135D-06 Lambda=-3.42756522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04587123 RMS(Int)= 0.00158797 Iteration 2 RMS(Cart)= 0.00163866 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30631 0.00075 0.00000 0.00631 0.00631 3.31261 R2 2.06190 -0.00016 0.00000 0.00035 0.00035 2.06225 R3 2.05300 0.00001 0.00000 0.00027 0.00027 2.05326 R4 2.06403 -0.00036 0.00000 -0.00162 -0.00162 2.06241 R5 2.69324 -0.00313 0.00000 -0.00699 -0.00699 2.68625 R6 2.81872 0.00100 0.00000 0.00340 0.00340 2.82212 R7 2.82064 -0.00112 0.00000 -0.00239 -0.00239 2.81825 R8 2.86783 -0.00054 0.00000 -0.00143 -0.00143 2.86641 R9 2.59288 0.00154 0.00000 0.00222 0.00222 2.59510 R10 2.06744 0.00010 0.00000 0.00017 0.00017 2.06761 R11 2.06747 0.00002 0.00000 0.00002 0.00002 2.06749 R12 2.05684 0.00084 0.00000 0.00170 0.00170 2.05854 R13 2.06440 -0.00000 0.00000 -0.00068 -0.00068 2.06372 R14 2.05706 0.00007 0.00000 0.00095 0.00095 2.05801 R15 2.07960 0.00003 0.00000 -0.00011 -0.00011 2.07949 R16 2.06537 -0.00001 0.00000 0.00133 0.00133 2.06670 R17 2.07874 -0.00007 0.00000 -0.00109 -0.00109 2.07765 R18 2.05549 0.00095 0.00000 0.00169 0.00169 2.05718 R19 1.83760 -0.00005 0.00000 -0.00004 -0.00004 1.83756 A1 2.07287 0.00005 0.00000 0.01331 0.01329 2.08616 A2 1.92641 0.00042 0.00000 -0.01411 -0.01408 1.91232 A3 1.64764 0.00066 0.00000 0.00911 0.00906 1.65669 A4 1.95699 -0.00041 0.00000 -0.00878 -0.00876 1.94823 A5 1.87625 -0.00022 0.00000 -0.00020 -0.00032 1.87592 A6 1.96066 -0.00042 0.00000 0.00465 0.00470 1.96536 A7 2.09038 0.00116 0.00000 -0.00037 -0.00037 2.09001 A8 2.14993 -0.00300 0.00000 -0.00621 -0.00621 2.14372 A9 2.03850 0.00184 0.00000 0.00634 0.00633 2.04483 A10 1.38682 0.00046 0.00000 -0.00409 -0.00408 1.38274 A11 1.89340 -0.00051 0.00000 -0.00107 -0.00112 1.89229 A12 1.91475 0.00027 0.00000 0.01029 0.01027 1.92503 A13 2.17143 -0.00121 0.00000 -0.00582 -0.00583 2.16560 A14 1.98510 0.00004 0.00000 -0.00292 -0.00290 1.98220 A15 1.99412 0.00091 0.00000 0.00488 0.00484 1.99897 A16 1.88544 0.00025 0.00000 0.00149 0.00149 1.88692 A17 1.91504 -0.00031 0.00000 -0.00244 -0.00244 1.91260 A18 1.98098 -0.00051 0.00000 -0.00257 -0.00257 1.97840 A19 1.89469 0.00011 0.00000 0.00118 0.00118 1.89587 A20 1.90017 0.00006 0.00000 0.00070 0.00070 1.90087 A21 1.88593 0.00043 0.00000 0.00181 0.00180 1.88773 A22 1.94668 0.00001 0.00000 0.00204 0.00204 1.94872 A23 1.97088 0.00029 0.00000 0.00027 0.00027 1.97114 A24 1.84337 0.00023 0.00000 0.00090 0.00089 1.84427 A25 1.94225 -0.00022 0.00000 -0.00218 -0.00218 1.94008 A26 1.87440 -0.00008 0.00000 0.00500 0.00499 1.87939 A27 1.87960 -0.00024 0.00000 -0.00590 -0.00590 1.87370 A28 1.93769 -0.00019 0.00000 -0.00334 -0.00334 1.93435 A29 1.84826 -0.00004 0.00000 0.00253 0.00253 1.85079 A30 2.00278 -0.00069 0.00000 -0.00352 -0.00353 1.99925 A31 1.86671 0.00029 0.00000 -0.00168 -0.00168 1.86503 A32 1.92022 0.00039 0.00000 0.00036 0.00035 1.92057 A33 1.88100 0.00031 0.00000 0.00618 0.00618 1.88718 A34 1.90934 0.00074 0.00000 0.00380 0.00380 1.91314 D1 -0.76890 -0.00027 0.00000 0.07208 0.07213 -0.69677 D2 -2.91481 0.00088 0.00000 0.07935 0.07939 -2.83542 D3 1.17906 -0.00009 0.00000 0.06711 0.06714 1.24620 D4 1.52575 -0.00039 0.00000 0.05696 0.05698 1.58273 D5 -0.62017 0.00076 0.00000 0.06423 0.06424 -0.55593 D6 -2.80948 -0.00021 0.00000 0.05198 0.05199 -2.75749 D7 -2.73636 -0.00044 0.00000 0.06243 0.06239 -2.67397 D8 1.40091 0.00071 0.00000 0.06970 0.06965 1.47056 D9 -0.78840 -0.00026 0.00000 0.05745 0.05739 -0.73101 D10 1.71234 0.00023 0.00000 0.01200 0.01200 1.72434 D11 -2.73348 -0.00007 0.00000 0.00805 0.00803 -2.72544 D12 -0.15569 -0.00025 0.00000 0.00222 0.00222 -0.15347 D13 -1.53297 0.00034 0.00000 0.00948 0.00948 -1.52349 D14 0.30439 0.00004 0.00000 0.00552 0.00552 0.30991 D15 2.88219 -0.00014 0.00000 -0.00031 -0.00030 2.88189 D16 -2.53240 -0.00017 0.00000 -0.07068 -0.07069 -2.60309 D17 -0.32984 -0.00022 0.00000 -0.07175 -0.07175 -0.40160 D18 1.71989 -0.00021 0.00000 -0.07818 -0.07819 1.64170 D19 0.70642 0.00001 0.00000 -0.06761 -0.06760 0.63882 D20 2.90898 -0.00004 0.00000 -0.06867 -0.06867 2.84031 D21 -1.32447 -0.00003 0.00000 -0.07511 -0.07511 -1.39958 D22 2.45092 -0.00036 0.00000 -0.08767 -0.08766 2.36326 D23 -1.81223 -0.00013 0.00000 -0.08991 -0.08991 -1.90214 D24 0.26013 -0.00017 0.00000 -0.08254 -0.08254 0.17759 D25 -0.79152 -0.00029 0.00000 -0.09047 -0.09047 -0.88199 D26 1.22850 -0.00006 0.00000 -0.09271 -0.09271 1.13580 D27 -2.98232 -0.00010 0.00000 -0.08534 -0.08534 -3.06766 D28 3.04177 -0.00026 0.00000 -0.00294 -0.00294 3.03883 D29 -1.17879 -0.00016 0.00000 -0.00203 -0.00203 -1.18083 D30 0.93295 -0.00018 0.00000 -0.00323 -0.00322 0.92973 D31 1.47578 -0.00009 0.00000 0.00485 0.00485 1.48062 D32 -2.74479 0.00000 0.00000 0.00576 0.00575 -2.73904 D33 -0.63304 -0.00002 0.00000 0.00457 0.00456 -0.62848 D34 -1.09947 0.00033 0.00000 0.01293 0.01293 -1.08654 D35 0.96315 0.00043 0.00000 0.01384 0.01384 0.97699 D36 3.07490 0.00041 0.00000 0.01264 0.01265 3.08755 D37 1.54953 -0.00007 0.00000 0.01209 0.01213 1.56166 D38 3.06554 0.00059 0.00000 0.01077 0.01077 3.07631 D39 -0.58076 -0.00025 0.00000 0.00226 0.00223 -0.57853 Item Value Threshold Converged? Maximum Force 0.003132 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.190211 0.001800 NO RMS Displacement 0.045879 0.001200 NO Predicted change in Energy=-1.897702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040761 -0.004018 0.008736 2 6 0 0.010216 -0.004480 2.048158 3 6 0 1.190713 -0.002285 1.256269 4 6 0 2.076216 1.212518 1.053948 5 1 0 2.775515 1.267355 1.893651 6 1 0 2.649207 1.098681 0.128906 7 1 0 1.520110 2.147416 0.995969 8 1 0 -0.935840 -0.614928 0.137396 9 1 0 -0.289439 1.019352 -0.258552 10 1 0 0.585049 -0.492909 -0.739905 11 6 0 -0.492550 -1.286813 2.625303 12 1 0 -1.580471 -1.286739 2.720445 13 1 0 -0.145784 -2.162885 2.079148 14 1 0 -0.068399 -1.342920 3.639140 15 6 0 -0.696279 1.246045 2.449647 16 1 0 -1.776688 1.142636 2.315141 17 1 0 -0.518956 1.362203 3.528462 18 1 0 -0.342512 2.145885 1.949437 19 8 0 1.860687 -1.200993 1.265913 20 1 0 2.621838 -1.154398 0.662564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040059 0.000000 3 C 1.752960 1.421502 0.000000 4 C 2.655941 2.595746 1.516837 0.000000 5 H 3.619489 3.047674 2.128342 1.094133 0.000000 6 H 2.909692 3.444527 2.147155 1.094066 1.777282 7 H 2.835422 2.831526 2.190313 1.089334 1.776620 8 H 1.091297 2.217810 2.479805 3.640345 4.516810 9 H 1.086541 2.541444 2.351441 2.712249 3.753322 10 H 1.091382 2.888303 2.142953 2.889632 3.851271 11 C 2.948914 1.493401 2.521436 3.913358 4.211809 12 H 3.371861 2.150917 3.387196 4.732321 5.116796 13 H 2.993049 2.164258 2.670496 4.169133 4.509429 14 H 3.869529 2.080583 3.010107 4.220528 4.236522 15 C 2.819647 1.491355 2.557971 3.104163 3.516097 16 H 3.106085 2.140136 3.352242 4.054672 4.573376 17 H 3.805745 2.083060 3.153991 3.588947 3.679014 18 H 2.911951 2.181337 2.728717 2.742867 3.239910 19 O 2.574635 2.338332 1.373266 2.432369 2.706235 20 H 2.973263 3.172184 1.930795 2.460321 2.721044 6 7 8 9 10 6 H 0.000000 7 H 1.768192 0.000000 8 H 3.973548 3.794652 0.000000 9 H 2.965140 2.474029 1.801522 0.000000 10 H 2.747496 3.295286 1.760013 1.812005 0.000000 11 C 4.668320 4.301099 2.614883 3.698144 3.621619 12 H 5.504223 4.937696 2.745728 3.982367 4.158565 13 H 4.717333 4.746280 2.605909 3.951217 3.357082 14 H 5.066413 4.657485 3.680304 4.563025 4.508387 15 C 4.074289 2.799648 2.977770 2.747954 3.852142 16 H 4.936608 3.690350 2.922093 2.975064 4.193580 17 H 4.654426 3.344827 3.947425 3.809423 4.783222 18 H 3.655318 2.092478 3.355238 2.479337 3.880227 19 O 2.683850 3.376493 3.072065 3.446298 2.480311 20 H 2.315579 3.496704 3.636468 3.748223 2.559882 11 12 13 14 15 11 C 0.000000 12 H 1.092073 0.000000 13 H 1.089051 1.799227 0.000000 14 H 1.100418 1.770175 1.764060 0.000000 15 C 2.547102 2.696317 3.472912 2.917510 0.000000 16 H 2.765399 2.470756 3.693509 3.293815 1.093650 17 H 2.798871 2.965906 3.829623 2.744620 1.099444 18 H 3.501817 3.729599 4.315209 3.886129 1.088611 19 O 2.719012 3.736921 2.369075 3.061654 3.731929 20 H 3.683651 4.681002 3.268561 4.016581 4.468298 16 17 18 19 20 16 H 0.000000 17 H 1.761320 0.000000 18 H 1.788047 1.771612 0.000000 19 O 4.452412 4.165549 4.064835 0.000000 20 H 5.230144 4.940773 4.619013 0.972395 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309485 0.128364 1.576291 2 6 0 0.749535 0.049414 -0.165572 3 6 0 -0.663892 -0.096528 -0.125675 4 6 0 -1.641985 0.979292 -0.557810 5 1 0 -1.778073 0.900242 -1.640565 6 1 0 -2.607805 0.813700 -0.071238 7 1 0 -1.308800 1.987970 -0.316552 8 1 0 0.572391 -0.346668 2.009381 9 1 0 -0.355431 1.186011 1.820917 10 1 0 -1.184110 -0.421869 1.927560 11 6 0 1.617772 -1.163123 -0.244104 12 1 0 2.577349 -1.004488 0.252555 13 1 0 1.126766 -2.061513 0.127165 14 1 0 1.817267 -1.316930 -1.315301 15 6 0 1.422760 1.376413 -0.265477 16 1 0 2.263070 1.439647 0.431625 17 1 0 1.845025 1.427314 -1.279320 18 1 0 0.761266 2.230443 -0.130816 19 8 0 -1.090097 -1.381181 -0.357790 20 1 0 -2.056357 -1.427405 -0.259008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1227900 2.3602914 1.9050288 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7876601375 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.309485 0.128364 1.576291 2 C 2 1.9255 1.100 0.749535 0.049414 -0.165572 3 C 3 1.9255 1.100 -0.663892 -0.096528 -0.125675 4 C 4 1.9255 1.100 -1.641985 0.979292 -0.557810 5 H 5 1.4430 1.100 -1.778073 0.900242 -1.640565 6 H 6 1.4430 1.100 -2.607805 0.813700 -0.071238 7 H 7 1.4430 1.100 -1.308800 1.987970 -0.316552 8 H 8 1.4430 1.100 0.572391 -0.346668 2.009381 9 H 9 1.4430 1.100 -0.355431 1.186011 1.820917 10 H 10 1.4430 1.100 -1.184110 -0.421869 1.927560 11 C 11 1.9255 1.100 1.617772 -1.163123 -0.244104 12 H 12 1.4430 1.100 2.577349 -1.004488 0.252555 13 H 13 1.4430 1.100 1.126766 -2.061513 0.127165 14 H 14 1.4430 1.100 1.817267 -1.316930 -1.315301 15 C 15 1.9255 1.100 1.422760 1.376413 -0.265477 16 H 16 1.4430 1.100 2.263070 1.439647 0.431625 17 H 17 1.4430 1.100 1.845025 1.427314 -1.279320 18 H 18 1.4430 1.100 0.761266 2.230443 -0.130816 19 O 19 1.7500 1.100 -1.090097 -1.381181 -0.357790 20 H 20 1.4430 1.100 -2.056357 -1.427405 -0.259008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.00D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999966 0.007483 -0.001777 -0.002955 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1322 401. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1343 411. Error on total polarization charges = 0.00577 SCF Done: E(RB3LYP) = -311.473719639 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0099 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 0.000066119 0.000067156 0.000042479 2 6 -0.000337303 -0.000155191 0.000170628 3 6 0.000253463 -0.000116428 -0.000020554 4 6 0.000050758 0.000045924 -0.000146430 5 1 0.000013108 -0.000008017 -0.000017867 6 1 -0.000023251 0.000039873 0.000006112 7 1 0.000112775 -0.000093162 -0.000011629 8 1 -0.000041616 0.000021244 0.000051079 9 1 0.000054184 0.000014791 -0.000009297 10 1 0.000074494 -0.000097861 0.000049846 11 6 0.000020742 0.000079860 0.000042875 12 1 -0.000004934 0.000033705 0.000043701 13 1 -0.000020422 0.000056672 -0.000031736 14 1 0.000042757 -0.000000585 -0.000014735 15 6 -0.000126124 0.000041974 -0.000099446 16 1 -0.000028579 0.000037085 0.000025633 17 1 -0.000055090 -0.000022001 0.000014114 18 1 -0.000098294 -0.000084928 0.000110416 19 8 0.000010919 0.000094887 -0.000203884 20 1 0.000036293 0.000045003 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337303 RMS 0.000088273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655563 RMS 0.000110648 Search for a saddle point. Step number 33 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01007 0.00054 0.00095 0.00348 0.00470 Eigenvalues --- 0.01386 0.02742 0.03042 0.04570 0.05334 Eigenvalues --- 0.05659 0.05970 0.06487 0.06881 0.07158 Eigenvalues --- 0.07936 0.07951 0.11556 0.12180 0.13206 Eigenvalues --- 0.15843 0.15968 0.15982 0.16000 0.16002 Eigenvalues --- 0.16004 0.16027 0.16064 0.16103 0.16134 Eigenvalues --- 0.16279 0.17074 0.17513 0.20309 0.25440 Eigenvalues --- 0.27200 0.30707 0.33514 0.33640 0.33906 Eigenvalues --- 0.33978 0.34350 0.34356 0.34391 0.34457 Eigenvalues --- 0.34501 0.34644 0.34884 0.34961 0.35137 Eigenvalues --- 0.35195 0.42767 0.48750 0.52994 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.36181 0.32401 -0.30624 0.23095 0.21479 D31 D39 D32 D11 A3 1 0.21392 0.20856 0.20810 -0.19299 -0.17335 RFO step: Lambda0=1.049175305D-09 Lambda=-6.59573247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04035710 RMS(Int)= 0.00130591 Iteration 2 RMS(Cart)= 0.00135917 RMS(Int)= 0.00001930 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31261 -0.00020 0.00000 -0.01061 -0.01061 3.30200 R2 2.06225 0.00003 0.00000 0.00135 0.00135 2.06361 R3 2.05326 0.00000 0.00000 0.00026 0.00026 2.05352 R4 2.06241 0.00005 0.00000 -0.00056 -0.00056 2.06185 R5 2.68625 0.00066 0.00000 0.00530 0.00530 2.69155 R6 2.82212 -0.00015 0.00000 -0.00155 -0.00155 2.82057 R7 2.81825 0.00014 0.00000 0.00028 0.00028 2.81853 R8 2.86641 0.00009 0.00000 0.00169 0.00169 2.86810 R9 2.59510 -0.00010 0.00000 0.00162 0.00162 2.59672 R10 2.06761 -0.00000 0.00000 -0.00014 -0.00014 2.06747 R11 2.06749 -0.00002 0.00000 -0.00008 -0.00008 2.06741 R12 2.05854 -0.00014 0.00000 -0.00108 -0.00108 2.05746 R13 2.06372 0.00001 0.00000 -0.00058 -0.00058 2.06314 R14 2.05801 -0.00004 0.00000 0.00040 0.00040 2.05840 R15 2.07949 0.00000 0.00000 0.00022 0.00022 2.07971 R16 2.06670 0.00002 0.00000 0.00089 0.00089 2.06759 R17 2.07765 0.00000 0.00000 -0.00018 -0.00018 2.07747 R18 2.05718 -0.00015 0.00000 -0.00128 -0.00128 2.05590 R19 1.83756 0.00003 0.00000 -0.00001 -0.00001 1.83755 A1 2.08616 -0.00001 0.00000 0.01090 0.01086 2.09701 A2 1.91232 -0.00003 0.00000 -0.01769 -0.01768 1.89464 A3 1.65669 -0.00013 0.00000 0.01017 0.01014 1.66684 A4 1.94823 0.00004 0.00000 -0.00749 -0.00750 1.94073 A5 1.87592 0.00006 0.00000 -0.00132 -0.00143 1.87449 A6 1.96536 0.00007 0.00000 0.01000 0.01008 1.97543 A7 2.09001 -0.00010 0.00000 -0.00426 -0.00426 2.08575 A8 2.14372 0.00042 0.00000 0.00576 0.00576 2.14947 A9 2.04483 -0.00032 0.00000 -0.00103 -0.00104 2.04380 A10 1.38274 -0.00006 0.00000 0.00440 0.00439 1.38713 A11 1.89229 0.00003 0.00000 -0.00089 -0.00090 1.89139 A12 1.92503 0.00000 0.00000 0.00242 0.00242 1.92745 A13 2.16560 0.00018 0.00000 0.00458 0.00457 2.17018 A14 1.98220 0.00002 0.00000 -0.00132 -0.00133 1.98087 A15 1.99897 -0.00016 0.00000 -0.00547 -0.00547 1.99349 A16 1.88692 -0.00001 0.00000 0.00090 0.00089 1.88782 A17 1.91260 0.00001 0.00000 -0.00150 -0.00150 1.91110 A18 1.97840 0.00008 0.00000 0.00089 0.00089 1.97930 A19 1.89587 -0.00001 0.00000 0.00013 0.00013 1.89600 A20 1.90087 -0.00002 0.00000 0.00072 0.00072 1.90159 A21 1.88773 -0.00005 0.00000 -0.00115 -0.00115 1.88659 A22 1.94872 -0.00001 0.00000 0.00265 0.00265 1.95137 A23 1.97114 -0.00005 0.00000 -0.00152 -0.00153 1.96961 A24 1.84427 -0.00002 0.00000 -0.00220 -0.00220 1.84207 A25 1.94008 0.00004 0.00000 0.00077 0.00077 1.94085 A26 1.87939 0.00001 0.00000 0.00430 0.00430 1.88369 A27 1.87370 0.00003 0.00000 -0.00415 -0.00416 1.86954 A28 1.93435 0.00004 0.00000 -0.00031 -0.00031 1.93404 A29 1.85079 -0.00001 0.00000 0.00032 0.00031 1.85110 A30 1.99925 0.00010 0.00000 0.00203 0.00202 2.00127 A31 1.86503 -0.00006 0.00000 -0.00420 -0.00420 1.86082 A32 1.92057 -0.00006 0.00000 -0.00062 -0.00062 1.91995 A33 1.88718 -0.00002 0.00000 0.00244 0.00244 1.88962 A34 1.91314 -0.00005 0.00000 -0.00158 -0.00158 1.91156 D1 -0.69677 0.00008 0.00000 0.09115 0.09117 -0.60560 D2 -2.83542 -0.00009 0.00000 0.08511 0.08513 -2.75029 D3 1.24620 0.00009 0.00000 0.09101 0.09104 1.33723 D4 1.58273 0.00010 0.00000 0.07177 0.07180 1.65452 D5 -0.55593 -0.00007 0.00000 0.06574 0.06576 -0.49017 D6 -2.75749 0.00010 0.00000 0.07164 0.07167 -2.68583 D7 -2.67397 0.00011 0.00000 0.08240 0.08235 -2.59163 D8 1.47056 -0.00007 0.00000 0.07636 0.07631 1.54687 D9 -0.73101 0.00011 0.00000 0.08227 0.08222 -0.64879 D10 1.72434 0.00004 0.00000 0.00829 0.00828 1.73262 D11 -2.72544 0.00003 0.00000 0.01001 0.01001 -2.71543 D12 -0.15347 0.00006 0.00000 0.00382 0.00382 -0.14965 D13 -1.52349 0.00003 0.00000 0.01358 0.01358 -1.50991 D14 0.30991 0.00002 0.00000 0.01530 0.01531 0.32522 D15 2.88189 0.00005 0.00000 0.00911 0.00911 2.89100 D16 -2.60309 -0.00003 0.00000 -0.05783 -0.05784 -2.66092 D17 -0.40160 -0.00002 0.00000 -0.05585 -0.05586 -0.45746 D18 1.64170 -0.00002 0.00000 -0.06304 -0.06304 1.57866 D19 0.63882 -0.00006 0.00000 -0.06325 -0.06324 0.57558 D20 2.84031 -0.00006 0.00000 -0.06127 -0.06126 2.77905 D21 -1.39958 -0.00006 0.00000 -0.06846 -0.06845 -1.46802 D22 2.36326 0.00001 0.00000 -0.05083 -0.05083 2.31243 D23 -1.90214 -0.00004 0.00000 -0.05577 -0.05578 -1.95791 D24 0.17759 -0.00002 0.00000 -0.05133 -0.05133 0.12625 D25 -0.88199 0.00001 0.00000 -0.04586 -0.04586 -0.92785 D26 1.13580 -0.00004 0.00000 -0.05080 -0.05080 1.08500 D27 -3.06766 -0.00002 0.00000 -0.04636 -0.04636 -3.11402 D28 3.03883 0.00005 0.00000 0.01346 0.01346 3.05229 D29 -1.18083 0.00004 0.00000 0.01329 0.01329 -1.16754 D30 0.92973 0.00003 0.00000 0.01135 0.01135 0.94108 D31 1.48062 0.00004 0.00000 0.00708 0.00707 1.48770 D32 -2.73904 0.00003 0.00000 0.00691 0.00691 -2.73213 D33 -0.62848 0.00003 0.00000 0.00497 0.00496 -0.62352 D34 -1.08654 -0.00004 0.00000 0.01208 0.01209 -1.07445 D35 0.97699 -0.00005 0.00000 0.01192 0.01192 0.98891 D36 3.08755 -0.00005 0.00000 0.00997 0.00998 3.09752 D37 1.56166 0.00001 0.00000 0.00264 0.00263 1.56429 D38 3.07631 -0.00005 0.00000 0.00822 0.00821 3.08452 D39 -0.57853 0.00009 0.00000 0.00593 0.00594 -0.57259 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.143360 0.001800 NO RMS Displacement 0.040384 0.001200 NO Predicted change in Energy=-3.623448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034029 0.001285 0.007747 2 6 0 0.007498 -0.003016 2.050065 3 6 0 1.189429 0.001835 1.255288 4 6 0 2.079420 1.214284 1.051831 5 1 0 2.785980 1.262510 1.885742 6 1 0 2.643874 1.100936 0.121544 7 1 0 1.528139 2.151771 1.000765 8 1 0 -0.970921 -0.539065 0.158571 9 1 0 -0.217362 1.028046 -0.297244 10 1 0 0.555277 -0.563227 -0.716481 11 6 0 -0.482303 -1.287622 2.631161 12 1 0 -1.563375 -1.277804 2.783287 13 1 0 -0.173638 -2.158046 2.053600 14 1 0 -0.002019 -1.366898 3.618188 15 6 0 -0.715114 1.240576 2.444892 16 1 0 -1.789487 1.139951 2.264057 17 1 0 -0.586835 1.334512 3.532684 18 1 0 -0.342634 2.149808 1.977818 19 8 0 1.862719 -1.195973 1.267485 20 1 0 2.627253 -1.145139 0.668780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.042744 0.000000 3 C 1.747343 1.424308 0.000000 4 C 2.651065 2.602143 1.517733 0.000000 5 H 3.615246 3.057535 2.129730 1.094057 0.000000 6 H 2.897127 3.447953 2.146814 1.094024 1.777272 7 H 2.837436 2.838395 2.191285 1.088761 1.776550 8 H 1.092014 2.195997 2.482433 3.629977 4.510333 9 H 1.086677 2.573618 2.332922 2.670187 3.720278 10 H 1.091083 2.875356 2.146932 2.934193 3.883416 11 C 2.957115 1.492579 2.520003 3.913597 4.211947 12 H 3.417395 2.151823 3.398556 4.741139 5.116216 13 H 2.977871 2.162633 2.675881 4.177610 4.526336 14 H 3.861118 2.078286 2.979307 4.192979 4.205721 15 C 2.817693 1.491502 2.564551 3.122616 3.545531 16 H 3.077194 2.140402 3.344676 4.055053 4.592716 17 H 3.808972 2.083356 3.180829 3.643899 3.754129 18 H 2.931308 2.182306 2.735517 2.756629 3.253306 19 O 2.572551 2.340390 1.374123 2.429569 2.697924 20 H 2.972149 3.174194 1.930513 2.452290 2.702400 6 7 8 9 10 6 H 0.000000 7 H 1.766960 0.000000 8 H 3.969599 3.767651 0.000000 9 H 2.892640 2.448339 1.797625 0.000000 10 H 2.798922 3.356577 1.759427 1.817933 0.000000 11 C 4.666516 4.304590 2.629218 3.742735 3.578831 12 H 5.517628 4.949427 2.790317 4.076563 4.153033 13 H 4.721459 4.751740 2.616849 3.959743 3.278432 14 H 5.031647 4.644708 3.686872 4.594859 4.443627 15 C 4.086593 2.819213 2.908578 2.795038 3.855111 16 H 4.924081 3.691386 2.814643 3.007385 4.157203 17 H 4.704032 3.398770 3.878460 3.859894 4.791789 18 H 3.669485 2.110552 3.306727 2.539676 3.927601 19 O 2.683127 3.374977 3.112995 3.423649 2.458840 20 H 2.311838 3.491114 3.684358 3.707798 2.559424 11 12 13 14 15 11 C 0.000000 12 H 1.091767 0.000000 13 H 1.089261 1.799622 0.000000 14 H 1.100536 1.772802 1.761620 0.000000 15 C 2.545719 2.678861 3.463660 2.946871 0.000000 16 H 2.781475 2.483197 3.678593 3.363480 1.094122 17 H 2.774754 2.887806 3.815283 2.765309 1.099351 18 H 3.501755 3.726595 4.311834 3.895388 1.087934 19 O 2.714248 3.747329 2.385438 3.005373 3.737417 20 H 3.679752 4.695753 3.284615 3.957430 4.474106 16 17 18 19 20 16 H 0.000000 17 H 1.758875 0.000000 18 H 1.787492 1.772554 0.000000 19 O 4.448405 4.187457 4.069694 0.000000 20 H 5.222464 4.967995 4.624985 0.972390 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315122 0.154767 1.571274 2 6 0 0.752781 0.046189 -0.166712 3 6 0 -0.663941 -0.093885 -0.122746 4 6 0 -1.644273 0.974523 -0.571037 5 1 0 -1.789522 0.872761 -1.650624 6 1 0 -2.605932 0.819893 -0.072849 7 1 0 -1.309597 1.987404 -0.353175 8 1 0 0.605533 -0.240642 2.005487 9 1 0 -0.434196 1.210956 1.797445 10 1 0 -1.139048 -0.458789 1.938913 11 6 0 1.610177 -1.173475 -0.238016 12 1 0 2.594302 -1.003732 0.203165 13 1 0 1.131897 -2.052487 0.192187 14 1 0 1.749939 -1.373366 -1.311184 15 6 0 1.439116 1.366275 -0.271085 16 1 0 2.249539 1.441959 0.460071 17 1 0 1.909142 1.386965 -1.264674 18 1 0 0.780603 2.228220 -0.187345 19 8 0 -1.094224 -1.380669 -0.340127 20 1 0 -2.061288 -1.420155 -0.246471 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1295408 2.3547774 1.9008336 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7077300704 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.315122 0.154767 1.571274 2 C 2 1.9255 1.100 0.752781 0.046189 -0.166712 3 C 3 1.9255 1.100 -0.663941 -0.093885 -0.122746 4 C 4 1.9255 1.100 -1.644273 0.974523 -0.571037 5 H 5 1.4430 1.100 -1.789522 0.872761 -1.650624 6 H 6 1.4430 1.100 -2.605932 0.819893 -0.072849 7 H 7 1.4430 1.100 -1.309597 1.987404 -0.353175 8 H 8 1.4430 1.100 0.605533 -0.240642 2.005487 9 H 9 1.4430 1.100 -0.434196 1.210956 1.797445 10 H 10 1.4430 1.100 -1.139048 -0.458789 1.938913 11 C 11 1.9255 1.100 1.610177 -1.173475 -0.238016 12 H 12 1.4430 1.100 2.594302 -1.003732 0.203165 13 H 13 1.4430 1.100 1.131897 -2.052487 0.192187 14 H 14 1.4430 1.100 1.749939 -1.373366 -1.311184 15 C 15 1.9255 1.100 1.439116 1.366275 -0.271085 16 H 16 1.4430 1.100 2.249539 1.441959 0.460071 17 H 17 1.4430 1.100 1.909142 1.386965 -1.264674 18 H 18 1.4430 1.100 0.780603 2.228220 -0.187345 19 O 19 1.7500 1.100 -1.094224 -1.380669 -0.340127 20 H 20 1.4430 1.100 -2.061288 -1.420155 -0.246471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.03D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 0.006405 0.000139 0.001618 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 1381 403. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1123 744. Error on total polarization charges = 0.00580 SCF Done: E(RB3LYP) = -311.473709961 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0099 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 0.000129316 -0.000347948 -0.000020655 2 6 0.000754542 0.000290788 -0.000413582 3 6 -0.000760763 0.000488209 0.000064151 4 6 -0.000095833 -0.000126323 0.000384614 5 1 0.000007339 -0.000001206 0.000006314 6 1 0.000021809 -0.000027880 -0.000057190 7 1 -0.000316585 0.000256398 0.000123127 8 1 0.000077773 0.000022849 -0.000092329 9 1 -0.000127291 -0.000033531 0.000030227 10 1 -0.000216470 0.000169118 -0.000200535 11 6 -0.000007009 -0.000202453 -0.000073282 12 1 0.000005352 -0.000030117 -0.000040310 13 1 -0.000017564 -0.000151504 0.000007913 14 1 -0.000031059 -0.000045965 0.000020885 15 6 0.000248526 -0.000126722 0.000178925 16 1 0.000060805 -0.000114653 -0.000050574 17 1 0.000133023 0.000053827 -0.000027004 18 1 0.000262270 0.000238215 -0.000276055 19 8 -0.000101033 -0.000275295 0.000328439 20 1 -0.000027148 -0.000035810 0.000106920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760763 RMS 0.000220893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549020 RMS 0.000276131 Search for a saddle point. Step number 34 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 23 25 26 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00983 0.00067 0.00103 0.00303 0.00481 Eigenvalues --- 0.01349 0.02758 0.03019 0.04566 0.05334 Eigenvalues --- 0.05653 0.05971 0.06501 0.06880 0.07148 Eigenvalues --- 0.07931 0.07949 0.11511 0.12181 0.13200 Eigenvalues --- 0.15834 0.15966 0.15979 0.16000 0.16002 Eigenvalues --- 0.16006 0.16032 0.16061 0.16105 0.16128 Eigenvalues --- 0.16279 0.17100 0.17508 0.20306 0.25511 Eigenvalues --- 0.27328 0.30780 0.33514 0.33640 0.33927 Eigenvalues --- 0.33989 0.34349 0.34356 0.34391 0.34457 Eigenvalues --- 0.34502 0.34644 0.34890 0.34961 0.35134 Eigenvalues --- 0.35247 0.42840 0.48765 0.52997 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.36493 0.33503 -0.30510 0.22353 0.22114 D39 D31 D11 D32 D29 1 0.21226 0.20268 -0.19990 0.19593 -0.17215 RFO step: Lambda0=1.454234612D-06 Lambda=-6.13217985D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02040187 RMS(Int)= 0.00030778 Iteration 2 RMS(Cart)= 0.00032091 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30200 0.00030 0.00000 0.00720 0.00720 3.30920 R2 2.06361 -0.00009 0.00000 -0.00069 -0.00069 2.06291 R3 2.05352 -0.00002 0.00000 -0.00014 -0.00014 2.05338 R4 2.06185 -0.00007 0.00000 0.00020 0.00020 2.06205 R5 2.69155 -0.00155 0.00000 -0.00431 -0.00431 2.68724 R6 2.82057 0.00035 0.00000 0.00139 0.00139 2.82195 R7 2.81853 -0.00034 0.00000 -0.00020 -0.00020 2.81833 R8 2.86810 -0.00020 0.00000 -0.00128 -0.00128 2.86682 R9 2.59672 0.00021 0.00000 -0.00100 -0.00100 2.59571 R10 2.06747 0.00000 0.00000 0.00010 0.00010 2.06757 R11 2.06741 0.00007 0.00000 0.00013 0.00013 2.06753 R12 2.05746 0.00038 0.00000 0.00084 0.00084 2.05830 R13 2.06314 -0.00001 0.00000 0.00025 0.00025 2.06339 R14 2.05840 0.00011 0.00000 -0.00007 -0.00007 2.05834 R15 2.07971 0.00001 0.00000 -0.00017 -0.00017 2.07955 R16 2.06759 -0.00004 0.00000 -0.00057 -0.00057 2.06702 R17 2.07747 -0.00001 0.00000 0.00008 0.00008 2.07755 R18 2.05590 0.00041 0.00000 0.00106 0.00106 2.05695 R19 1.83755 -0.00009 0.00000 -0.00008 -0.00008 1.83748 A1 2.09701 0.00000 0.00000 -0.00388 -0.00389 2.09313 A2 1.89464 0.00005 0.00000 0.00792 0.00792 1.90256 A3 1.66684 0.00045 0.00000 -0.00447 -0.00447 1.66237 A4 1.94073 -0.00011 0.00000 0.00288 0.00288 1.94361 A5 1.87449 -0.00019 0.00000 0.00060 0.00058 1.87508 A6 1.97543 -0.00018 0.00000 -0.00501 -0.00499 1.97044 A7 2.08575 0.00036 0.00000 0.00227 0.00227 2.08801 A8 2.14947 -0.00114 0.00000 -0.00414 -0.00414 2.14533 A9 2.04380 0.00078 0.00000 0.00139 0.00139 2.04518 A10 1.38713 0.00020 0.00000 -0.00409 -0.00409 1.38304 A11 1.89139 -0.00002 0.00000 0.00079 0.00078 1.89216 A12 1.92745 -0.00011 0.00000 -0.00144 -0.00144 1.92601 A13 2.17018 -0.00051 0.00000 -0.00280 -0.00281 2.16737 A14 1.98087 -0.00003 0.00000 0.00068 0.00067 1.98154 A15 1.99349 0.00042 0.00000 0.00399 0.00400 1.99749 A16 1.88782 0.00004 0.00000 -0.00068 -0.00068 1.88714 A17 1.91110 0.00002 0.00000 0.00129 0.00129 1.91238 A18 1.97930 -0.00024 0.00000 -0.00104 -0.00105 1.97825 A19 1.89600 0.00001 0.00000 0.00004 0.00004 1.89604 A20 1.90159 0.00005 0.00000 -0.00070 -0.00070 1.90089 A21 1.88659 0.00013 0.00000 0.00113 0.00113 1.88771 A22 1.95137 -0.00003 0.00000 -0.00155 -0.00155 1.94982 A23 1.96961 0.00014 0.00000 0.00107 0.00107 1.97068 A24 1.84207 0.00006 0.00000 0.00138 0.00138 1.84345 A25 1.94085 -0.00008 0.00000 -0.00084 -0.00084 1.94001 A26 1.88369 -0.00003 0.00000 -0.00196 -0.00196 1.88174 A27 1.86954 -0.00007 0.00000 0.00203 0.00203 1.87156 A28 1.93404 -0.00011 0.00000 0.00010 0.00010 1.93414 A29 1.85110 0.00005 0.00000 -0.00019 -0.00019 1.85091 A30 2.00127 -0.00026 0.00000 -0.00158 -0.00158 1.99969 A31 1.86082 0.00014 0.00000 0.00297 0.00297 1.86380 A32 1.91995 0.00017 0.00000 0.00033 0.00033 1.92027 A33 1.88962 0.00005 0.00000 -0.00134 -0.00134 1.88828 A34 1.91156 0.00009 0.00000 0.00086 0.00086 1.91242 D1 -0.60560 -0.00018 0.00000 -0.04253 -0.04253 -0.64813 D2 -2.75029 0.00031 0.00000 -0.03844 -0.03844 -2.78873 D3 1.33723 -0.00014 0.00000 -0.04307 -0.04306 1.29417 D4 1.65452 -0.00028 0.00000 -0.03367 -0.03366 1.62086 D5 -0.49017 0.00021 0.00000 -0.02958 -0.02958 -0.51974 D6 -2.68583 -0.00024 0.00000 -0.03421 -0.03420 -2.72002 D7 -2.59163 -0.00026 0.00000 -0.03883 -0.03884 -2.63047 D8 1.54687 0.00022 0.00000 -0.03474 -0.03475 1.51212 D9 -0.64879 -0.00022 0.00000 -0.03937 -0.03938 -0.68816 D10 1.73262 -0.00015 0.00000 -0.00404 -0.00405 1.72857 D11 -2.71543 -0.00003 0.00000 -0.00576 -0.00576 -2.72119 D12 -0.14965 -0.00011 0.00000 -0.00081 -0.00082 -0.15046 D13 -1.50991 -0.00014 0.00000 -0.00962 -0.00962 -1.51953 D14 0.32522 -0.00002 0.00000 -0.01134 -0.01133 0.31389 D15 2.89100 -0.00010 0.00000 -0.00639 -0.00639 2.88462 D16 -2.66092 -0.00003 0.00000 0.02513 0.02513 -2.63580 D17 -0.45746 -0.00004 0.00000 0.02360 0.02359 -0.43386 D18 1.57866 -0.00002 0.00000 0.02745 0.02744 1.60610 D19 0.57558 0.00007 0.00000 0.03070 0.03070 0.60629 D20 2.77905 0.00006 0.00000 0.02917 0.02917 2.80822 D21 -1.46802 0.00008 0.00000 0.03301 0.03302 -1.43500 D22 2.31243 -0.00001 0.00000 0.03206 0.03206 2.34449 D23 -1.95791 0.00012 0.00000 0.03552 0.03551 -1.92240 D24 0.12625 0.00006 0.00000 0.03279 0.03278 0.15904 D25 -0.92785 -0.00002 0.00000 0.02667 0.02667 -0.90117 D26 1.08500 0.00011 0.00000 0.03013 0.03013 1.11513 D27 -3.11402 0.00005 0.00000 0.02739 0.02740 -3.08662 D28 3.05229 -0.00003 0.00000 -0.00320 -0.00320 3.04909 D29 -1.16754 0.00001 0.00000 -0.00282 -0.00282 -1.17036 D30 0.94108 0.00003 0.00000 -0.00116 -0.00116 0.93991 D31 1.48770 -0.00011 0.00000 0.00232 0.00232 1.49002 D32 -2.73213 -0.00006 0.00000 0.00269 0.00269 -2.72944 D33 -0.62352 -0.00004 0.00000 0.00435 0.00435 -0.61916 D34 -1.07445 0.00011 0.00000 -0.00169 -0.00168 -1.07613 D35 0.98891 0.00015 0.00000 -0.00131 -0.00131 0.98760 D36 3.09752 0.00017 0.00000 0.00035 0.00035 3.09787 D37 1.56429 0.00004 0.00000 0.00684 0.00684 1.57113 D38 3.08452 0.00022 0.00000 0.00179 0.00179 3.08630 D39 -0.57259 -0.00016 0.00000 0.00401 0.00401 -0.56858 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.077168 0.001800 NO RMS Displacement 0.020398 0.001200 NO Predicted change in Energy=-3.066156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038237 -0.002633 0.008519 2 6 0 0.008602 -0.004247 2.047363 3 6 0 1.190331 -0.000390 1.256377 4 6 0 2.076580 1.214147 1.054095 5 1 0 2.781883 1.263702 1.889063 6 1 0 2.642674 1.104007 0.124341 7 1 0 1.521579 2.150045 1.004743 8 1 0 -0.956253 -0.576375 0.149087 9 1 0 -0.252670 1.023099 -0.278875 10 1 0 0.568541 -0.531902 -0.727954 11 6 0 -0.488122 -1.287947 2.626469 12 1 0 -1.572781 -1.281677 2.751836 13 1 0 -0.162594 -2.161403 2.062984 14 1 0 -0.034011 -1.357271 3.626452 15 6 0 -0.703981 1.243799 2.445949 16 1 0 -1.782177 1.141702 2.292621 17 1 0 -0.546000 1.351448 3.528591 18 1 0 -0.342059 2.147122 1.958263 19 8 0 1.861862 -1.198586 1.267774 20 1 0 2.628704 -1.147917 0.672080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039383 0.000000 3 C 1.751153 1.422026 0.000000 4 C 2.654474 2.597614 1.517055 0.000000 5 H 3.618443 3.053497 2.128675 1.094112 0.000000 6 H 2.902646 3.444500 2.147208 1.094092 1.777393 7 H 2.838929 2.831454 2.190301 1.089204 1.776511 8 H 1.091646 2.204933 2.483078 3.636356 4.515203 9 H 1.086602 2.556382 2.342388 2.690485 3.737159 10 H 1.091190 2.879989 2.146322 2.915230 3.869348 11 C 2.950948 1.493313 2.520349 3.912867 4.212791 12 H 3.393606 2.151483 3.393063 4.735957 5.117267 13 H 2.982713 2.163996 2.674135 4.174457 4.520126 14 H 3.863224 2.079906 2.992890 4.205211 4.221051 15 C 2.817424 1.491396 2.559591 3.109607 3.530123 16 H 3.093211 2.140149 3.348728 4.053295 4.583491 17 H 3.805558 2.083153 3.163110 3.608311 3.710870 18 H 2.918091 2.181579 2.729958 2.745501 3.247189 19 O 2.574180 2.338543 1.373593 2.431675 2.700982 20 H 2.977342 3.172432 1.930579 2.455631 2.705627 6 7 8 9 10 6 H 0.000000 7 H 1.768094 0.000000 8 H 3.971973 3.782217 0.000000 9 H 2.924405 2.462853 1.799027 0.000000 10 H 2.775723 3.332171 1.759595 1.814962 0.000000 11 C 4.667331 4.299847 2.619715 3.719866 3.597262 12 H 5.510470 4.940052 2.766199 4.029875 4.154077 13 H 4.721310 4.748147 2.608680 3.953919 3.313482 14 H 5.048496 4.646986 3.681358 4.578816 4.472712 15 C 4.075476 2.802048 2.941471 2.770751 3.853062 16 H 4.927694 3.686488 2.868567 2.994337 4.177403 17 H 4.670952 3.358936 3.912270 3.832839 4.786166 18 H 3.655132 2.093408 3.326828 2.505235 3.901554 19 O 2.686827 3.376138 3.095219 3.435004 2.469833 20 H 2.317622 3.494702 3.667710 3.730944 2.565900 11 12 13 14 15 11 C 0.000000 12 H 1.091898 0.000000 13 H 1.089225 1.799184 0.000000 14 H 1.100449 1.771576 1.762837 0.000000 15 C 2.547336 2.688198 3.469174 2.933942 0.000000 16 H 2.772946 2.475376 3.685958 3.328672 1.093819 17 H 2.789907 2.931036 3.825589 2.758418 1.099391 18 H 3.502504 3.728417 4.313533 3.893394 1.088493 19 O 2.715965 3.742474 2.378612 3.030326 3.733215 20 H 3.681556 4.689963 3.279194 3.982737 4.469196 16 17 18 19 20 16 H 0.000000 17 H 1.760611 0.000000 18 H 1.787905 1.772179 0.000000 19 O 4.450425 4.172741 4.065441 0.000000 20 H 5.227273 4.948255 4.619197 0.972350 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309351 0.138995 1.574580 2 6 0 0.750192 0.048440 -0.165608 3 6 0 -0.663883 -0.095898 -0.124146 4 6 0 -1.643297 0.976700 -0.562023 5 1 0 -1.788093 0.884757 -1.642607 6 1 0 -2.605508 0.819074 -0.065696 7 1 0 -1.306175 1.987395 -0.335727 8 1 0 0.594848 -0.293486 2.007106 9 1 0 -0.394676 1.196114 1.811058 10 1 0 -1.156609 -0.446484 1.935226 11 6 0 1.614531 -1.166881 -0.242413 12 1 0 2.587778 -1.000604 0.223831 13 1 0 1.132295 -2.056383 0.160879 14 1 0 1.781255 -1.344604 -1.315541 15 6 0 1.426965 1.373400 -0.269146 16 1 0 2.256240 1.442862 0.440726 17 1 0 1.866759 1.412204 -1.275991 18 1 0 0.765194 2.229937 -0.154168 19 8 0 -1.090788 -1.381837 -0.349694 20 1 0 -2.057954 -1.424625 -0.259007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1244538 2.3599678 1.9042690 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7954770090 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.309351 0.138995 1.574580 2 C 2 1.9255 1.100 0.750192 0.048440 -0.165608 3 C 3 1.9255 1.100 -0.663883 -0.095898 -0.124146 4 C 4 1.9255 1.100 -1.643297 0.976700 -0.562023 5 H 5 1.4430 1.100 -1.788093 0.884757 -1.642607 6 H 6 1.4430 1.100 -2.605508 0.819074 -0.065696 7 H 7 1.4430 1.100 -1.306175 1.987395 -0.335727 8 H 8 1.4430 1.100 0.594848 -0.293486 2.007106 9 H 9 1.4430 1.100 -0.394676 1.196114 1.811058 10 H 10 1.4430 1.100 -1.156609 -0.446484 1.935226 11 C 11 1.9255 1.100 1.614531 -1.166881 -0.242413 12 H 12 1.4430 1.100 2.587778 -1.000604 0.223831 13 H 13 1.4430 1.100 1.132295 -2.056383 0.160879 14 H 14 1.4430 1.100 1.781255 -1.344604 -1.315541 15 C 15 1.9255 1.100 1.426965 1.373400 -0.269146 16 H 16 1.4430 1.100 2.256240 1.442862 0.440726 17 H 17 1.4430 1.100 1.866759 1.412204 -1.275991 18 H 18 1.4430 1.100 0.765194 2.229937 -0.154168 19 O 19 1.7500 1.100 -1.090788 -1.381837 -0.349694 20 H 20 1.4430 1.100 -2.057954 -1.424625 -0.259007 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003641 -0.000639 -0.001322 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1379 580. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 411. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1361 227. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473735526 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0099 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 -0.000103315 0.000090573 -0.000051735 2 6 -0.000095260 -0.000027925 0.000045901 3 6 0.000167106 -0.000066199 -0.000038571 4 6 0.000013388 -0.000000492 -0.000018444 5 1 0.000002507 -0.000012053 0.000001400 6 1 -0.000014101 0.000009086 0.000001405 7 1 0.000039004 -0.000030215 -0.000012649 8 1 0.000003029 -0.000021149 -0.000017306 9 1 0.000003266 0.000026179 -0.000001830 10 1 0.000041147 -0.000006777 0.000057205 11 6 -0.000009375 0.000013486 0.000030830 12 1 -0.000001605 -0.000000443 0.000005721 13 1 0.000004347 0.000022634 -0.000000177 14 1 0.000003449 -0.000011410 -0.000011993 15 6 -0.000056596 0.000010287 -0.000061744 16 1 -0.000005487 0.000008768 0.000023375 17 1 -0.000001328 0.000000799 0.000013507 18 1 -0.000040416 -0.000044114 0.000045542 19 8 0.000052101 0.000050475 0.000012430 20 1 -0.000001864 -0.000011510 -0.000022868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167106 RMS 0.000040638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220987 RMS 0.000039761 Search for a saddle point. Step number 35 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00992 0.00055 0.00115 0.00191 0.00379 Eigenvalues --- 0.01282 0.02727 0.03103 0.04587 0.05330 Eigenvalues --- 0.05659 0.05972 0.06512 0.06882 0.07154 Eigenvalues --- 0.07930 0.07948 0.11359 0.12151 0.13232 Eigenvalues --- 0.15840 0.15969 0.15978 0.15999 0.16002 Eigenvalues --- 0.16011 0.16037 0.16062 0.16104 0.16164 Eigenvalues --- 0.16288 0.17126 0.17515 0.20388 0.25590 Eigenvalues --- 0.27442 0.30817 0.33514 0.33640 0.33935 Eigenvalues --- 0.34009 0.34349 0.34356 0.34391 0.34457 Eigenvalues --- 0.34505 0.34644 0.34895 0.34964 0.35135 Eigenvalues --- 0.35301 0.43024 0.48788 0.53000 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.35409 0.32773 -0.30470 0.25259 0.24972 D39 D31 D32 D11 A3 1 0.24641 0.22781 0.22238 -0.18541 -0.16935 RFO step: Lambda0=7.137204912D-08 Lambda=-9.35525986D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157127 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000149 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 3.30920 0.00005 0.00000 -0.00018 -0.00018 3.30902 R2 2.06291 0.00001 0.00000 0.00001 0.00001 2.06292 R3 2.05338 0.00002 0.00000 0.00004 0.00004 2.05342 R4 2.06205 -0.00001 0.00000 0.00001 0.00001 2.06207 R5 2.68724 0.00022 0.00000 0.00057 0.00057 2.68781 R6 2.82195 -0.00001 0.00000 -0.00015 -0.00015 2.82180 R7 2.81833 0.00004 0.00000 0.00002 0.00002 2.81835 R8 2.86682 -0.00000 0.00000 0.00003 0.00003 2.86684 R9 2.59571 -0.00001 0.00000 0.00005 0.00005 2.59576 R10 2.06757 0.00000 0.00000 -0.00001 -0.00001 2.06756 R11 2.06753 -0.00001 0.00000 -0.00002 -0.00002 2.06751 R12 2.05830 -0.00005 0.00000 -0.00010 -0.00010 2.05819 R13 2.06339 0.00000 0.00000 -0.00002 -0.00002 2.06337 R14 2.05834 -0.00002 0.00000 -0.00004 -0.00004 2.05830 R15 2.07955 -0.00001 0.00000 0.00001 0.00001 2.07956 R16 2.06702 0.00000 0.00000 -0.00002 -0.00002 2.06700 R17 2.07755 0.00001 0.00000 0.00009 0.00009 2.07763 R18 2.05695 -0.00007 0.00000 -0.00016 -0.00016 2.05679 R19 1.83748 0.00001 0.00000 0.00002 0.00002 1.83750 A1 2.09313 0.00003 0.00000 -0.00039 -0.00039 2.09273 A2 1.90256 -0.00000 0.00000 0.00052 0.00052 1.90308 A3 1.66237 -0.00011 0.00000 -0.00084 -0.00084 1.66153 A4 1.94361 0.00001 0.00000 0.00053 0.00053 1.94414 A5 1.87508 0.00003 0.00000 0.00004 0.00004 1.87512 A6 1.97044 0.00004 0.00000 -0.00008 -0.00008 1.97037 A7 2.08801 -0.00003 0.00000 -0.00015 -0.00015 2.08786 A8 2.14533 0.00014 0.00000 0.00049 0.00049 2.14583 A9 2.04518 -0.00011 0.00000 -0.00032 -0.00032 2.04487 A10 1.38304 -0.00001 0.00000 0.00056 0.00056 1.38360 A11 1.89216 -0.00002 0.00000 -0.00030 -0.00030 1.89186 A12 1.92601 0.00005 0.00000 0.00009 0.00009 1.92609 A13 2.16737 0.00007 0.00000 0.00036 0.00036 2.16773 A14 1.98154 -0.00000 0.00000 -0.00005 -0.00005 1.98149 A15 1.99749 -0.00006 0.00000 -0.00040 -0.00040 1.99709 A16 1.88714 -0.00002 0.00000 -0.00008 -0.00008 1.88705 A17 1.91238 -0.00001 0.00000 -0.00011 -0.00011 1.91228 A18 1.97825 0.00003 0.00000 0.00018 0.00018 1.97843 A19 1.89604 0.00001 0.00000 0.00004 0.00004 1.89608 A20 1.90089 0.00000 0.00000 0.00008 0.00008 1.90097 A21 1.88771 -0.00002 0.00000 -0.00011 -0.00011 1.88760 A22 1.94982 0.00001 0.00000 0.00016 0.00016 1.94998 A23 1.97068 -0.00002 0.00000 -0.00011 -0.00011 1.97057 A24 1.84345 0.00001 0.00000 -0.00013 -0.00013 1.84332 A25 1.94001 0.00001 0.00000 0.00013 0.00013 1.94014 A26 1.88174 -0.00000 0.00000 0.00011 0.00011 1.88185 A27 1.87156 -0.00000 0.00000 -0.00019 -0.00019 1.87138 A28 1.93414 0.00002 0.00000 0.00011 0.00011 1.93425 A29 1.85091 -0.00001 0.00000 -0.00008 -0.00008 1.85083 A30 1.99969 0.00003 0.00000 0.00022 0.00022 1.99991 A31 1.86380 -0.00002 0.00000 -0.00015 -0.00015 1.86365 A32 1.92027 -0.00002 0.00000 0.00001 0.00001 1.92029 A33 1.88828 -0.00001 0.00000 -0.00015 -0.00015 1.88812 A34 1.91242 0.00002 0.00000 0.00006 0.00006 1.91248 D1 -0.64813 0.00000 0.00000 -0.00302 -0.00302 -0.65115 D2 -2.78873 -0.00006 0.00000 -0.00356 -0.00356 -2.79229 D3 1.29417 -0.00001 0.00000 -0.00290 -0.00290 1.29127 D4 1.62086 0.00004 0.00000 -0.00207 -0.00207 1.61879 D5 -0.51974 -0.00003 0.00000 -0.00261 -0.00261 -0.52235 D6 -2.72002 0.00003 0.00000 -0.00195 -0.00195 -2.72197 D7 -2.63047 0.00003 0.00000 -0.00237 -0.00237 -2.63284 D8 1.51212 -0.00004 0.00000 -0.00291 -0.00291 1.50921 D9 -0.68816 0.00002 0.00000 -0.00225 -0.00225 -0.69042 D10 1.72857 0.00006 0.00000 0.00089 0.00089 1.72946 D11 -2.72119 0.00002 0.00000 0.00089 0.00089 -2.72030 D12 -0.15046 0.00001 0.00000 0.00057 0.00057 -0.14989 D13 -1.51953 0.00005 0.00000 0.00118 0.00118 -1.51835 D14 0.31389 0.00001 0.00000 0.00118 0.00118 0.31507 D15 2.88462 0.00000 0.00000 0.00086 0.00086 2.88548 D16 -2.63580 0.00000 0.00000 -0.00111 -0.00111 -2.63690 D17 -0.43386 0.00000 0.00000 -0.00089 -0.00089 -0.43475 D18 1.60610 -0.00000 0.00000 -0.00125 -0.00125 1.60485 D19 0.60629 -0.00001 0.00000 -0.00143 -0.00143 0.60485 D20 2.80822 -0.00001 0.00000 -0.00122 -0.00122 2.80700 D21 -1.43500 -0.00001 0.00000 -0.00157 -0.00157 -1.43658 D22 2.34449 0.00002 0.00000 0.00144 0.00144 2.34593 D23 -1.92240 0.00000 0.00000 0.00128 0.00128 -1.92112 D24 0.15904 -0.00000 0.00000 0.00116 0.00116 0.16020 D25 -0.90117 0.00001 0.00000 0.00174 0.00174 -0.89943 D26 1.11513 0.00000 0.00000 0.00157 0.00157 1.11670 D27 -3.08662 -0.00000 0.00000 0.00146 0.00146 -3.08516 D28 3.04909 0.00000 0.00000 0.00168 0.00168 3.05078 D29 -1.17036 -0.00000 0.00000 0.00163 0.00163 -1.16874 D30 0.93991 -0.00001 0.00000 0.00152 0.00152 0.94144 D31 1.49002 0.00001 0.00000 0.00107 0.00107 1.49108 D32 -2.72944 0.00001 0.00000 0.00101 0.00101 -2.72843 D33 -0.61916 -0.00000 0.00000 0.00091 0.00091 -0.61826 D34 -1.07613 0.00001 0.00000 0.00129 0.00129 -1.07485 D35 0.98760 0.00000 0.00000 0.00123 0.00123 0.98883 D36 3.09787 -0.00000 0.00000 0.00113 0.00113 3.09900 D37 1.57113 -0.00003 0.00000 -0.00147 -0.00147 1.56965 D38 3.08630 -0.00002 0.00000 -0.00081 -0.00081 3.08549 D39 -0.56858 0.00001 0.00000 -0.00085 -0.00085 -0.56944 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.001571 0.001200 NO Predicted change in Energy=-4.320760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037727 -0.001889 0.008004 2 6 0 0.008208 -0.004077 2.047635 3 6 0 1.190145 -0.000439 1.256417 4 6 0 2.077169 1.213543 1.054095 5 1 0 2.783308 1.261873 1.888423 6 1 0 2.642231 1.103473 0.123717 7 1 0 1.523051 2.149953 1.005773 8 1 0 -0.954652 -0.577736 0.147124 9 1 0 -0.253534 1.023936 -0.278107 10 1 0 0.570815 -0.528970 -0.728592 11 6 0 -0.488124 -1.287611 2.627241 12 1 0 -1.572637 -1.281304 2.753784 13 1 0 -0.163100 -2.161060 2.063495 14 1 0 -0.032815 -1.356951 3.626684 15 6 0 -0.705224 1.243653 2.445732 16 1 0 -1.783512 1.140324 2.293950 17 1 0 -0.546062 1.352532 3.528125 18 1 0 -0.344918 2.146914 1.956928 19 8 0 1.861410 -1.198813 1.267816 20 1 0 2.627842 -1.148631 0.671534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040149 0.000000 3 C 1.751060 1.422327 0.000000 4 C 2.654123 2.598138 1.517069 0.000000 5 H 3.618192 3.054367 2.128622 1.094108 0.000000 6 H 2.901274 3.444736 2.147134 1.094081 1.777409 7 H 2.839366 2.831973 2.190396 1.089149 1.776515 8 H 1.091652 2.206383 2.482733 3.636374 4.515378 9 H 1.086623 2.556247 2.342716 2.691261 3.738031 10 H 1.091198 2.880881 2.145502 2.912632 3.866654 11 C 2.952345 1.493234 2.520428 3.912964 4.212836 12 H 3.395903 2.151517 3.393477 4.736485 5.117700 13 H 2.983752 2.163833 2.674122 4.174403 4.519783 14 H 3.864073 2.079747 2.992310 4.204484 4.220230 15 C 2.817702 1.491408 2.560207 3.111153 3.532815 16 H 3.094828 2.140231 3.349694 4.055547 4.586401 17 H 3.805799 2.083135 3.163163 3.608529 3.712350 18 H 2.917194 2.181671 2.730981 2.748235 3.251736 19 O 2.574194 2.338775 1.373618 2.431397 2.700004 20 H 2.976667 3.172718 1.930649 2.455495 2.704721 6 7 8 9 10 6 H 0.000000 7 H 1.767967 0.000000 8 H 3.970463 3.783726 0.000000 9 H 2.924592 2.464248 1.799372 0.000000 10 H 2.771653 3.330376 1.759633 1.814939 0.000000 11 C 4.667337 4.300097 2.621556 3.720125 3.599793 12 H 5.510855 4.940886 2.769764 4.030699 4.157805 13 H 4.721206 4.748338 2.608821 3.954172 3.316338 14 H 5.047805 4.646318 3.682975 4.578726 4.474188 15 C 4.076378 2.803582 2.943344 2.769765 3.853155 16 H 4.929348 3.689459 2.871864 2.994972 4.179134 17 H 4.670892 3.358477 3.914594 3.831573 4.786137 18 H 3.656841 2.096190 3.327293 2.502960 3.900120 19 O 2.686850 3.376002 3.093848 3.435619 2.469812 20 H 2.317818 3.494701 3.665405 3.731513 2.564311 11 12 13 14 15 11 C 0.000000 12 H 1.091888 0.000000 13 H 1.089204 1.799240 0.000000 14 H 1.100455 1.771645 1.762705 0.000000 15 C 2.547032 2.687509 3.468728 2.934267 0.000000 16 H 2.771999 2.473904 3.684831 3.328289 1.093810 17 H 2.790215 2.930964 3.825850 2.759426 1.099437 18 H 3.502254 3.727593 4.313125 3.893913 1.088407 19 O 2.715922 3.742671 2.378584 3.029415 3.733730 20 H 3.681487 4.690137 3.279012 3.981884 4.469914 16 17 18 19 20 16 H 0.000000 17 H 1.760541 0.000000 18 H 1.787836 1.772050 0.000000 19 O 4.450839 4.173042 4.066527 0.000000 20 H 5.227962 4.948695 4.620622 0.972362 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310602 0.141227 1.574417 2 6 0 0.750600 0.048095 -0.165522 3 6 0 -0.663834 -0.095721 -0.124198 4 6 0 -1.643193 0.976315 -0.563619 5 1 0 -1.788660 0.882157 -1.643919 6 1 0 -2.605099 0.819881 -0.066347 7 1 0 -1.305853 1.987371 -0.339540 8 1 0 0.591790 -0.293508 2.008464 9 1 0 -0.393622 1.198851 1.809551 10 1 0 -1.160030 -0.441596 1.934282 11 6 0 1.614265 -1.167650 -0.241642 12 1 0 2.587980 -1.001483 0.223641 13 1 0 1.131747 -2.056447 0.162810 14 1 0 1.779896 -1.346606 -1.314741 15 6 0 1.428558 1.372453 -0.269181 16 1 0 2.258718 1.440870 0.439743 17 1 0 1.867389 1.411167 -1.276498 18 1 0 0.767946 2.229663 -0.153355 19 8 0 -1.091092 -1.381781 -0.348539 20 1 0 -2.058226 -1.424389 -0.257306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1248227 2.3590634 1.9038075 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7744022164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310602 0.141227 1.574417 2 C 2 1.9255 1.100 0.750600 0.048095 -0.165522 3 C 3 1.9255 1.100 -0.663834 -0.095721 -0.124198 4 C 4 1.9255 1.100 -1.643193 0.976315 -0.563619 5 H 5 1.4430 1.100 -1.788660 0.882157 -1.643919 6 H 6 1.4430 1.100 -2.605099 0.819881 -0.066347 7 H 7 1.4430 1.100 -1.305853 1.987371 -0.339540 8 H 8 1.4430 1.100 0.591790 -0.293508 2.008464 9 H 9 1.4430 1.100 -0.393622 1.198851 1.809551 10 H 10 1.4430 1.100 -1.160030 -0.441596 1.934282 11 C 11 1.9255 1.100 1.614265 -1.167650 -0.241642 12 H 12 1.4430 1.100 2.587980 -1.001483 0.223641 13 H 13 1.4430 1.100 1.131747 -2.056447 0.162810 14 H 14 1.4430 1.100 1.779896 -1.346606 -1.314741 15 C 15 1.9255 1.100 1.428558 1.372453 -0.269181 16 H 16 1.4430 1.100 2.258718 1.440870 0.439743 17 H 17 1.4430 1.100 1.867389 1.411167 -1.276498 18 H 18 1.4430 1.100 0.767946 2.229663 -0.153355 19 O 19 1.7500 1.100 -1.091092 -1.381781 -0.348539 20 H 20 1.4430 1.100 -2.058226 -1.424389 -0.257306 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000166 0.000219 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1375 596. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1359 192. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473736198 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0099 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 -0.000016382 0.000006404 -0.000022832 2 6 0.000038047 0.000004289 0.000001813 3 6 -0.000018296 -0.000001865 0.000003318 4 6 -0.000007271 -0.000001175 0.000016129 5 1 0.000000154 -0.000000403 0.000002008 6 1 -0.000003661 0.000002436 0.000001828 7 1 -0.000008853 0.000008667 0.000006822 8 1 0.000006594 0.000002608 0.000001508 9 1 0.000003110 0.000003029 0.000005748 10 1 -0.000001402 0.000004816 0.000001326 11 6 -0.000005890 -0.000005736 -0.000012471 12 1 0.000002294 -0.000004364 0.000000080 13 1 0.000001484 -0.000004774 -0.000003765 14 1 0.000004234 -0.000007850 -0.000004639 15 6 0.000002119 -0.000009683 -0.000010813 16 1 -0.000000355 -0.000006328 0.000001241 17 1 -0.000000252 -0.000006786 0.000001916 18 1 0.000006809 0.000005506 -0.000001574 19 8 0.000003001 0.000011386 0.000024915 20 1 -0.000005484 -0.000000175 -0.000012559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038047 RMS 0.000009167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053499 RMS 0.000008287 Search for a saddle point. Step number 36 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01029 0.00051 0.00132 0.00157 0.00345 Eigenvalues --- 0.01233 0.02692 0.03120 0.04589 0.05319 Eigenvalues --- 0.05655 0.05972 0.06518 0.06883 0.07170 Eigenvalues --- 0.07930 0.07947 0.11092 0.12145 0.13253 Eigenvalues --- 0.15838 0.15968 0.15976 0.15999 0.16002 Eigenvalues --- 0.16012 0.16041 0.16060 0.16110 0.16178 Eigenvalues --- 0.16297 0.17147 0.17515 0.20424 0.25631 Eigenvalues --- 0.27532 0.30849 0.33514 0.33640 0.33935 Eigenvalues --- 0.34024 0.34348 0.34355 0.34390 0.34453 Eigenvalues --- 0.34508 0.34644 0.34897 0.34966 0.35133 Eigenvalues --- 0.35345 0.43121 0.48794 0.53001 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D37 D33 1 -0.35977 0.32603 -0.30491 0.24169 0.24067 D39 D31 D32 D11 A3 1 0.23653 0.22120 0.21586 -0.19370 -0.17084 RFO step: Lambda0=1.141776547D-09 Lambda=-1.36743651D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170062 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30902 0.00002 0.00000 0.00090 0.00090 3.30993 R2 2.06292 -0.00000 0.00000 -0.00005 -0.00005 2.06288 R3 2.05342 -0.00000 0.00000 -0.00002 -0.00002 2.05340 R4 2.06207 -0.00000 0.00000 0.00004 0.00004 2.06211 R5 2.68781 -0.00005 0.00000 -0.00055 -0.00055 2.68726 R6 2.82180 0.00001 0.00000 0.00016 0.00016 2.82196 R7 2.81835 -0.00002 0.00000 -0.00003 -0.00003 2.81833 R8 2.86684 -0.00001 0.00000 -0.00016 -0.00016 2.86669 R9 2.59576 -0.00001 0.00000 -0.00023 -0.00023 2.59553 R10 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06756 R11 2.06751 -0.00000 0.00000 -0.00000 -0.00000 2.06751 R12 2.05819 0.00001 0.00000 0.00007 0.00007 2.05826 R13 2.06337 -0.00000 0.00000 -0.00005 -0.00005 2.06332 R14 2.05830 0.00000 0.00000 0.00007 0.00007 2.05837 R15 2.07956 0.00000 0.00000 -0.00003 -0.00003 2.07953 R16 2.06700 -0.00000 0.00000 0.00001 0.00001 2.06701 R17 2.07763 -0.00000 0.00000 -0.00001 -0.00001 2.07762 R18 2.05679 0.00001 0.00000 0.00008 0.00008 2.05687 R19 1.83750 0.00000 0.00000 0.00001 0.00001 1.83751 A1 2.09273 -0.00001 0.00000 0.00016 0.00016 2.09290 A2 1.90308 -0.00001 0.00000 0.00008 0.00008 1.90316 A3 1.66153 0.00000 0.00000 -0.00042 -0.00042 1.66111 A4 1.94414 0.00001 0.00000 0.00028 0.00028 1.94441 A5 1.87512 0.00000 0.00000 0.00001 0.00001 1.87513 A6 1.97037 0.00000 0.00000 -0.00025 -0.00025 1.97012 A7 2.08786 0.00001 0.00000 -0.00014 -0.00014 2.08772 A8 2.14583 -0.00003 0.00000 -0.00008 -0.00008 2.14575 A9 2.04487 0.00002 0.00000 0.00015 0.00015 2.04502 A10 1.38360 0.00000 0.00000 -0.00061 -0.00061 1.38299 A11 1.89186 -0.00000 0.00000 -0.00011 -0.00011 1.89175 A12 1.92609 0.00000 0.00000 -0.00005 -0.00005 1.92604 A13 2.16773 -0.00001 0.00000 0.00012 0.00012 2.16786 A14 1.98149 -0.00000 0.00000 -0.00007 -0.00007 1.98142 A15 1.99709 0.00001 0.00000 0.00033 0.00033 1.99742 A16 1.88705 0.00000 0.00000 -0.00015 -0.00015 1.88691 A17 1.91228 -0.00000 0.00000 0.00010 0.00010 1.91238 A18 1.97843 -0.00000 0.00000 -0.00005 -0.00005 1.97839 A19 1.89608 0.00000 0.00000 0.00001 0.00001 1.89609 A20 1.90097 0.00000 0.00000 0.00001 0.00001 1.90098 A21 1.88760 0.00000 0.00000 0.00008 0.00008 1.88768 A22 1.94998 0.00000 0.00000 0.00006 0.00006 1.95004 A23 1.97057 0.00000 0.00000 0.00002 0.00002 1.97060 A24 1.84332 -0.00000 0.00000 -0.00001 -0.00001 1.84332 A25 1.94014 -0.00000 0.00000 -0.00010 -0.00010 1.94004 A26 1.88185 -0.00000 0.00000 0.00032 0.00032 1.88217 A27 1.87138 -0.00000 0.00000 -0.00029 -0.00029 1.87109 A28 1.93425 -0.00000 0.00000 -0.00015 -0.00015 1.93410 A29 1.85083 -0.00000 0.00000 0.00008 0.00008 1.85091 A30 1.99991 -0.00001 0.00000 -0.00009 -0.00009 1.99982 A31 1.86365 0.00000 0.00000 0.00004 0.00004 1.86368 A32 1.92029 0.00001 0.00000 0.00002 0.00002 1.92031 A33 1.88812 0.00000 0.00000 0.00012 0.00012 1.88824 A34 1.91248 -0.00000 0.00000 0.00004 0.00004 1.91252 D1 -0.65115 -0.00000 0.00000 -0.00254 -0.00254 -0.65369 D2 -2.79229 0.00001 0.00000 -0.00250 -0.00250 -2.79479 D3 1.29127 -0.00000 0.00000 -0.00281 -0.00281 1.28846 D4 1.61879 -0.00000 0.00000 -0.00189 -0.00189 1.61690 D5 -0.52235 0.00001 0.00000 -0.00186 -0.00186 -0.52421 D6 -2.72197 -0.00000 0.00000 -0.00216 -0.00216 -2.72413 D7 -2.63284 -0.00000 0.00000 -0.00232 -0.00232 -2.63516 D8 1.50921 0.00001 0.00000 -0.00228 -0.00228 1.50692 D9 -0.69042 -0.00000 0.00000 -0.00259 -0.00259 -0.69301 D10 1.72946 0.00000 0.00000 0.00058 0.00058 1.73004 D11 -2.72030 -0.00000 0.00000 0.00005 0.00005 -2.72026 D12 -0.14989 -0.00001 0.00000 0.00087 0.00087 -0.14902 D13 -1.51835 0.00000 0.00000 -0.00022 -0.00022 -1.51857 D14 0.31507 0.00000 0.00000 -0.00076 -0.00076 0.31431 D15 2.88548 -0.00000 0.00000 0.00007 0.00007 2.88555 D16 -2.63690 -0.00000 0.00000 -0.00447 -0.00447 -2.64138 D17 -0.43475 0.00000 0.00000 -0.00455 -0.00455 -0.43930 D18 1.60485 -0.00000 0.00000 -0.00489 -0.00489 1.59997 D19 0.60485 -0.00000 0.00000 -0.00370 -0.00370 0.60115 D20 2.80700 -0.00000 0.00000 -0.00378 -0.00378 2.80323 D21 -1.43658 -0.00000 0.00000 -0.00412 -0.00412 -1.44069 D22 2.34593 -0.00000 0.00000 -0.00093 -0.00093 2.34500 D23 -1.92112 -0.00000 0.00000 -0.00091 -0.00091 -1.92203 D24 0.16020 -0.00000 0.00000 -0.00077 -0.00077 0.15943 D25 -0.89943 0.00000 0.00000 -0.00173 -0.00173 -0.90116 D26 1.11670 0.00000 0.00000 -0.00171 -0.00171 1.11499 D27 -3.08516 0.00000 0.00000 -0.00157 -0.00157 -3.08673 D28 3.05078 -0.00000 0.00000 0.00056 0.00056 3.05133 D29 -1.16874 -0.00000 0.00000 0.00054 0.00054 -1.16820 D30 0.94144 -0.00000 0.00000 0.00068 0.00068 0.94212 D31 1.49108 -0.00000 0.00000 0.00135 0.00135 1.49244 D32 -2.72843 0.00000 0.00000 0.00134 0.00134 -2.72709 D33 -0.61826 -0.00000 0.00000 0.00148 0.00148 -0.61678 D34 -1.07485 0.00001 0.00000 0.00064 0.00064 -1.07421 D35 0.98883 0.00001 0.00000 0.00062 0.00062 0.98945 D36 3.09900 0.00001 0.00000 0.00076 0.00076 3.09976 D37 1.56965 -0.00001 0.00000 -0.00090 -0.00090 1.56875 D38 3.08549 -0.00000 0.00000 -0.00164 -0.00164 3.08384 D39 -0.56944 -0.00001 0.00000 -0.00096 -0.00096 -0.57039 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007039 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-6.780149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037894 -0.002107 0.008243 2 6 0 0.008128 -0.003950 2.047333 3 6 0 1.190309 -0.000424 1.257000 4 6 0 2.077140 1.213546 1.054380 5 1 0 2.783628 1.261672 1.888420 6 1 0 2.641797 1.103689 0.123734 7 1 0 1.522913 2.149962 1.006570 8 1 0 -0.953802 -0.579785 0.146270 9 1 0 -0.255159 1.023715 -0.276740 10 1 0 0.571890 -0.527127 -0.728834 11 6 0 -0.487986 -1.287450 2.627412 12 1 0 -1.572042 -1.279932 2.757509 13 1 0 -0.165976 -2.160837 2.061770 14 1 0 -0.029177 -1.358492 3.625119 15 6 0 -0.705329 1.243902 2.444952 16 1 0 -1.783431 1.140940 2.291567 17 1 0 -0.547665 1.352350 3.527599 18 1 0 -0.343986 2.147171 1.956838 19 8 0 1.861268 -1.198824 1.268781 20 1 0 2.627246 -1.149299 0.671852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039611 0.000000 3 C 1.751537 1.422038 0.000000 4 C 2.654352 2.597896 1.516986 0.000000 5 H 3.618452 3.054579 2.128436 1.094105 0.000000 6 H 2.901184 3.444316 2.147131 1.094078 1.777412 7 H 2.839750 2.831448 2.190319 1.089186 1.776547 8 H 1.091627 2.207020 2.483263 3.636937 4.516020 9 H 1.086615 2.554747 2.343203 2.692124 3.738819 10 H 1.091221 2.880737 2.145553 2.911284 3.865438 11 C 2.952073 1.493316 2.520147 3.912708 4.212789 12 H 3.397780 2.151608 3.394002 4.736519 5.117316 13 H 2.982196 2.163951 2.674799 4.175268 4.521480 14 H 3.862855 2.079804 2.989896 4.202458 4.218205 15 C 2.817013 1.491394 2.559887 3.110746 3.533109 16 H 3.093061 2.140118 3.349055 4.054616 4.586407 17 H 3.805298 2.083181 3.163253 3.609111 3.713845 18 H 2.917210 2.181627 2.730567 2.747351 3.251270 19 O 2.574471 2.338374 1.373494 2.431480 2.699767 20 H 2.976474 3.172310 1.930570 2.456009 2.705046 6 7 8 9 10 6 H 0.000000 7 H 1.768046 0.000000 8 H 3.970255 3.784938 0.000000 9 H 2.925599 2.465128 1.799514 0.000000 10 H 2.769648 3.329096 1.759635 1.814803 0.000000 11 C 4.667064 4.299610 2.621802 3.718843 3.600808 12 H 5.511339 4.940517 2.773265 4.030836 4.161460 13 H 4.721938 4.748556 2.605674 3.951956 3.316765 14 H 5.045407 4.644893 3.682894 4.577169 4.473182 15 C 4.075655 2.802668 2.944744 2.767443 3.852369 16 H 4.927832 3.687988 2.872539 2.990912 4.177656 17 H 4.671274 3.358433 3.915544 3.829694 4.785714 18 H 3.655684 2.094834 3.329613 2.501782 3.899171 19 O 2.687364 3.376033 3.093196 3.436215 2.470655 20 H 2.318750 3.495241 3.663944 3.732302 2.563885 11 12 13 14 15 11 C 0.000000 12 H 1.091860 0.000000 13 H 1.089241 1.799185 0.000000 14 H 1.100441 1.771820 1.762535 0.000000 15 C 2.547209 2.686750 3.468426 2.936397 0.000000 16 H 2.772732 2.474350 3.683842 3.332105 1.093815 17 H 2.789702 2.927677 3.825810 2.761702 1.099429 18 H 3.502431 3.727497 4.312961 3.895117 1.088448 19 O 2.715277 3.743061 2.379920 3.025162 3.733324 20 H 3.680757 4.690527 3.279813 3.977704 4.469603 16 17 18 19 20 16 H 0.000000 17 H 1.760564 0.000000 18 H 1.787889 1.772151 0.000000 19 O 4.450215 4.172973 4.065987 0.000000 20 H 5.227116 4.949101 4.620186 0.972368 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309876 0.141763 1.574469 2 6 0 0.750341 0.048183 -0.165414 3 6 0 -0.663785 -0.095883 -0.124400 4 6 0 -1.643356 0.975906 -0.563666 5 1 0 -1.789609 0.880961 -1.643787 6 1 0 -2.604912 0.819944 -0.065576 7 1 0 -1.305635 1.987094 -0.340576 8 1 0 0.591447 -0.294620 2.009023 9 1 0 -0.391052 1.199672 1.808927 10 1 0 -1.160661 -0.439066 1.934420 11 6 0 1.614122 -1.167568 -0.241742 12 1 0 2.589389 -1.000133 0.219755 13 1 0 1.133287 -2.055593 0.166492 14 1 0 1.775722 -1.349188 -1.314994 15 6 0 1.427933 1.372675 -0.269559 16 1 0 2.257273 1.441892 0.440255 17 1 0 1.867856 1.410707 -1.276418 18 1 0 0.766814 2.229722 -0.155062 19 8 0 -1.090577 -1.382074 -0.348115 20 1 0 -2.057577 -1.425248 -0.255671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1245380 2.3597204 1.9041564 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7903415705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.309876 0.141763 1.574469 2 C 2 1.9255 1.100 0.750341 0.048183 -0.165414 3 C 3 1.9255 1.100 -0.663785 -0.095883 -0.124400 4 C 4 1.9255 1.100 -1.643356 0.975906 -0.563666 5 H 5 1.4430 1.100 -1.789609 0.880961 -1.643787 6 H 6 1.4430 1.100 -2.604912 0.819944 -0.065576 7 H 7 1.4430 1.100 -1.305635 1.987094 -0.340576 8 H 8 1.4430 1.100 0.591447 -0.294620 2.009023 9 H 9 1.4430 1.100 -0.391052 1.199672 1.808927 10 H 10 1.4430 1.100 -1.160661 -0.439066 1.934420 11 C 11 1.9255 1.100 1.614122 -1.167568 -0.241742 12 H 12 1.4430 1.100 2.589389 -1.000133 0.219755 13 H 13 1.4430 1.100 1.133287 -2.055593 0.166492 14 H 14 1.4430 1.100 1.775722 -1.349188 -1.314994 15 C 15 1.9255 1.100 1.427933 1.372675 -0.269559 16 H 16 1.4430 1.100 2.257273 1.441892 0.440255 17 H 17 1.4430 1.100 1.867856 1.410707 -1.276418 18 H 18 1.4430 1.100 0.766814 2.229722 -0.155062 19 O 19 1.7500 1.100 -1.090577 -1.382074 -0.348115 20 H 20 1.4430 1.100 -2.057577 -1.425248 -0.255671 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.01D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000177 -0.000122 -0.000066 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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1342 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 981 508. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473736085 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0099 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 -0.000028062 0.000034375 -0.000044332 2 6 -0.000063321 -0.000011372 0.000054005 3 6 0.000063187 -0.000040751 -0.000040134 4 6 -0.000005167 0.000017585 -0.000014352 5 1 0.000001906 0.000005515 0.000005079 6 1 0.000001045 0.000005154 0.000006096 7 1 0.000015703 -0.000015402 -0.000001217 8 1 0.000004357 0.000008477 0.000022402 9 1 -0.000000203 -0.000001921 -0.000013291 10 1 0.000009564 0.000004634 0.000023553 11 6 -0.000004821 0.000004384 -0.000006358 12 1 -0.000002649 -0.000004892 -0.000009296 13 1 0.000005668 0.000009667 0.000001086 14 1 -0.000006940 -0.000007020 0.000004454 15 6 -0.000010273 0.000005798 0.000005717 16 1 -0.000003570 0.000003619 0.000005213 17 1 -0.000006386 -0.000004696 0.000002011 18 1 -0.000018658 -0.000015714 0.000021859 19 8 0.000035510 0.000007841 -0.000017833 20 1 0.000013110 -0.000005280 -0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063321 RMS 0.000020214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138666 RMS 0.000020130 Search for a saddle point. Step number 37 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01006 0.00074 0.00138 0.00209 0.00365 Eigenvalues --- 0.01187 0.02679 0.03106 0.04592 0.05319 Eigenvalues --- 0.05657 0.05972 0.06523 0.06883 0.07195 Eigenvalues --- 0.07931 0.07947 0.10880 0.12153 0.13267 Eigenvalues --- 0.15830 0.15970 0.15976 0.15999 0.16002 Eigenvalues --- 0.16014 0.16043 0.16060 0.16120 0.16196 Eigenvalues --- 0.16309 0.17164 0.17518 0.20454 0.25680 Eigenvalues --- 0.27595 0.30874 0.33514 0.33640 0.33936 Eigenvalues --- 0.34040 0.34348 0.34355 0.34390 0.34451 Eigenvalues --- 0.34510 0.34644 0.34900 0.34968 0.35128 Eigenvalues --- 0.35380 0.43309 0.48828 0.53003 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D37 1 -0.35989 0.33340 -0.30720 0.24732 0.23290 D39 D31 D32 D11 A3 1 0.22786 0.22745 0.22170 -0.19393 -0.17492 RFO step: Lambda0=7.370592721D-09 Lambda=-3.46373247D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132816 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30993 0.00002 0.00000 -0.00056 -0.00056 3.30936 R2 2.06288 -0.00000 0.00000 0.00003 0.00003 2.06291 R3 2.05340 -0.00000 0.00000 0.00001 0.00001 2.05341 R4 2.06211 -0.00001 0.00000 -0.00006 -0.00006 2.06205 R5 2.68726 0.00014 0.00000 0.00038 0.00038 2.68764 R6 2.82196 -0.00001 0.00000 -0.00010 -0.00010 2.82186 R7 2.81833 0.00002 0.00000 0.00001 0.00001 2.81833 R8 2.86669 0.00001 0.00000 0.00010 0.00010 2.86679 R9 2.59553 0.00002 0.00000 0.00018 0.00018 2.59571 R10 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R11 2.06751 -0.00000 0.00000 0.00000 0.00000 2.06751 R12 2.05826 -0.00002 0.00000 -0.00005 -0.00005 2.05822 R13 2.06332 0.00000 0.00000 0.00004 0.00004 2.06335 R14 2.05837 -0.00001 0.00000 -0.00005 -0.00005 2.05832 R15 2.07953 0.00000 0.00000 0.00002 0.00002 2.07955 R16 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 R17 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 R18 2.05687 -0.00003 0.00000 -0.00005 -0.00005 2.05682 R19 1.83751 0.00001 0.00000 -0.00000 -0.00000 1.83750 A1 2.09290 -0.00003 0.00000 -0.00003 -0.00004 2.09286 A2 1.90316 0.00003 0.00000 -0.00026 -0.00026 1.90290 A3 1.66111 -0.00003 0.00000 0.00038 0.00038 1.66149 A4 1.94441 0.00000 0.00000 -0.00026 -0.00026 1.94415 A5 1.87513 0.00002 0.00000 0.00003 0.00003 1.87516 A6 1.97012 0.00001 0.00000 0.00029 0.00029 1.97041 A7 2.08772 -0.00000 0.00000 0.00011 0.00011 2.08783 A8 2.14575 0.00006 0.00000 0.00003 0.00003 2.14578 A9 2.04502 -0.00005 0.00000 -0.00008 -0.00008 2.04494 A10 1.38299 -0.00001 0.00000 0.00042 0.00042 1.38341 A11 1.89175 -0.00000 0.00000 0.00007 0.00007 1.89182 A12 1.92604 0.00002 0.00000 0.00013 0.00013 1.92618 A13 2.16786 0.00002 0.00000 -0.00012 -0.00012 2.16773 A14 1.98142 0.00001 0.00000 0.00005 0.00005 1.98147 A15 1.99742 -0.00003 0.00000 -0.00025 -0.00025 1.99717 A16 1.88691 0.00000 0.00000 0.00013 0.00013 1.88703 A17 1.91238 -0.00000 0.00000 -0.00010 -0.00010 1.91227 A18 1.97839 0.00001 0.00000 0.00003 0.00003 1.97842 A19 1.89609 -0.00000 0.00000 -0.00001 -0.00001 1.89608 A20 1.90098 -0.00000 0.00000 0.00001 0.00001 1.90099 A21 1.88768 -0.00001 0.00000 -0.00005 -0.00005 1.88763 A22 1.95004 -0.00000 0.00000 -0.00003 -0.00003 1.95001 A23 1.97060 -0.00001 0.00000 -0.00003 -0.00003 1.97057 A24 1.84332 0.00001 0.00000 0.00002 0.00002 1.84334 A25 1.94004 0.00000 0.00000 0.00007 0.00007 1.94011 A26 1.88217 -0.00000 0.00000 -0.00023 -0.00023 1.88195 A27 1.87109 -0.00000 0.00000 0.00018 0.00018 1.87126 A28 1.93410 0.00001 0.00000 0.00009 0.00009 1.93419 A29 1.85091 -0.00000 0.00000 -0.00005 -0.00005 1.85086 A30 1.99982 0.00002 0.00000 0.00006 0.00006 1.99988 A31 1.86368 -0.00001 0.00000 -0.00005 -0.00005 1.86364 A32 1.92031 -0.00001 0.00000 -0.00001 -0.00001 1.92030 A33 1.88824 -0.00001 0.00000 -0.00006 -0.00006 1.88818 A34 1.91252 0.00002 0.00000 -0.00001 -0.00001 1.91252 D1 -0.65369 0.00001 0.00000 0.00294 0.00294 -0.65074 D2 -2.79479 -0.00001 0.00000 0.00296 0.00296 -2.79183 D3 1.28846 0.00001 0.00000 0.00313 0.00313 1.29159 D4 1.61690 0.00001 0.00000 0.00225 0.00225 1.61915 D5 -0.52421 -0.00001 0.00000 0.00227 0.00227 -0.52194 D6 -2.72413 0.00002 0.00000 0.00244 0.00244 -2.72170 D7 -2.63516 0.00001 0.00000 0.00267 0.00267 -2.63249 D8 1.50692 -0.00000 0.00000 0.00268 0.00268 1.50960 D9 -0.69301 0.00002 0.00000 0.00285 0.00285 -0.69016 D10 1.73004 0.00000 0.00000 -0.00044 -0.00044 1.72960 D11 -2.72026 -0.00000 0.00000 -0.00008 -0.00008 -2.72034 D12 -0.14902 -0.00001 0.00000 -0.00075 -0.00075 -0.14978 D13 -1.51857 0.00001 0.00000 0.00026 0.00026 -1.51831 D14 0.31431 -0.00000 0.00000 0.00062 0.00062 0.31494 D15 2.88555 -0.00001 0.00000 -0.00005 -0.00005 2.88550 D16 -2.64138 0.00001 0.00000 0.00306 0.00306 -2.63831 D17 -0.43930 0.00001 0.00000 0.00312 0.00312 -0.43618 D18 1.59997 0.00001 0.00000 0.00333 0.00333 1.60330 D19 0.60115 0.00000 0.00000 0.00239 0.00239 0.60354 D20 2.80323 0.00000 0.00000 0.00245 0.00245 2.80568 D21 -1.44069 0.00000 0.00000 0.00266 0.00266 -1.43803 D22 2.34500 -0.00000 0.00000 0.00019 0.00019 2.34519 D23 -1.92203 -0.00001 0.00000 0.00016 0.00016 -1.92188 D24 0.15943 -0.00000 0.00000 0.00008 0.00008 0.15952 D25 -0.90116 0.00000 0.00000 0.00089 0.00089 -0.90027 D26 1.11499 -0.00000 0.00000 0.00086 0.00086 1.11585 D27 -3.08673 0.00000 0.00000 0.00079 0.00079 -3.08594 D28 3.05133 -0.00000 0.00000 -0.00047 -0.00047 3.05087 D29 -1.16820 -0.00001 0.00000 -0.00046 -0.00046 -1.16866 D30 0.94212 -0.00001 0.00000 -0.00058 -0.00058 0.94154 D31 1.49244 0.00000 0.00000 -0.00100 -0.00100 1.49144 D32 -2.72709 0.00000 0.00000 -0.00100 -0.00100 -2.72809 D33 -0.61678 0.00000 0.00000 -0.00112 -0.00112 -0.61789 D34 -1.07421 -0.00000 0.00000 -0.00041 -0.00041 -1.07462 D35 0.98945 -0.00000 0.00000 -0.00041 -0.00041 0.98904 D36 3.09976 -0.00000 0.00000 -0.00052 -0.00052 3.09924 D37 1.56875 -0.00000 0.00000 0.00042 0.00042 1.56918 D38 3.08384 -0.00000 0.00000 0.00098 0.00098 3.08483 D39 -0.57039 0.00001 0.00000 0.00041 0.00041 -0.56999 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004762 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-1.695012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037809 -0.001928 0.008091 2 6 0 0.008251 -0.004068 2.047579 3 6 0 1.190236 -0.000406 1.256589 4 6 0 2.077115 1.213634 1.054201 5 1 0 2.783349 1.261968 1.888449 6 1 0 2.642072 1.103636 0.123754 7 1 0 1.522893 2.150003 1.005999 8 1 0 -0.954914 -0.577450 0.147294 9 1 0 -0.253266 1.023927 -0.278166 10 1 0 0.570626 -0.529331 -0.728352 11 6 0 -0.487998 -1.287626 2.627277 12 1 0 -1.572362 -1.280952 2.754989 13 1 0 -0.163941 -2.161017 2.062863 14 1 0 -0.031543 -1.357594 3.626151 15 6 0 -0.705258 1.243675 2.445460 16 1 0 -1.783445 1.140527 2.292799 17 1 0 -0.546948 1.352253 3.528002 18 1 0 -0.344421 2.146987 1.957111 19 8 0 1.861523 -1.198733 1.268153 20 1 0 2.627713 -1.148784 0.671535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040009 0.000000 3 C 1.751240 1.422240 0.000000 4 C 2.654211 2.598036 1.517039 0.000000 5 H 3.618302 3.054396 2.128578 1.094109 0.000000 6 H 2.901278 3.444579 2.147104 1.094079 1.777408 7 H 2.839439 2.831792 2.190369 1.089161 1.776534 8 H 1.091643 2.206250 2.482978 3.636434 4.515494 9 H 1.086620 2.556219 2.342740 2.691071 3.737903 10 H 1.091190 2.880619 2.145617 2.912890 3.866852 11 C 2.952258 1.493263 2.520355 3.912885 4.212838 12 H 3.396499 2.151558 3.393663 4.736488 5.117573 13 H 2.983230 2.163866 2.674343 4.174686 4.520373 14 H 3.863706 2.079785 2.991576 4.203877 4.219637 15 C 2.817407 1.491397 2.560087 3.110965 3.532842 16 H 3.093920 2.140188 3.349363 4.055045 4.586268 17 H 3.805627 2.083147 3.163354 3.608963 3.713107 18 H 2.917280 2.181651 2.730787 2.747768 3.251294 19 O 2.574405 2.338664 1.373589 2.431413 2.699922 20 H 2.976650 3.172610 1.930648 2.455730 2.704964 6 7 8 9 10 6 H 0.000000 7 H 1.767994 0.000000 8 H 3.970506 3.783636 0.000000 9 H 2.924188 2.464116 1.799371 0.000000 10 H 2.771923 3.330708 1.759643 1.814959 0.000000 11 C 4.667237 4.299944 2.621578 3.720212 3.599436 12 H 5.511000 4.940751 2.770601 4.031441 4.158245 13 H 4.721421 4.748396 2.608203 3.953766 3.315549 14 H 5.047045 4.645934 3.682890 4.578700 4.473290 15 C 4.076095 2.803237 2.942854 2.769608 3.852858 16 H 4.928623 3.688735 2.870732 2.994145 4.178209 17 H 4.671249 3.358741 3.913997 3.831574 4.786009 18 H 3.656354 2.095587 3.327265 2.503205 3.900218 19 O 2.686970 3.376007 3.094290 3.435645 2.469929 20 H 2.318117 3.494923 3.665578 3.731306 2.564179 11 12 13 14 15 11 C 0.000000 12 H 1.091879 0.000000 13 H 1.089215 1.799223 0.000000 14 H 1.100452 1.771699 1.762637 0.000000 15 C 2.547105 2.687270 3.468622 2.935051 0.000000 16 H 2.772362 2.474215 3.684544 3.329804 1.093815 17 H 2.789936 2.929640 3.825755 2.760172 1.099431 18 H 3.502329 3.727629 4.313080 3.894314 1.088422 19 O 2.715763 3.742861 2.379088 3.028051 3.733601 20 H 3.681285 4.690297 3.279290 3.980578 4.469829 16 17 18 19 20 16 H 0.000000 17 H 1.760533 0.000000 18 H 1.787859 1.772094 0.000000 19 O 4.450599 4.173150 4.066288 0.000000 20 H 5.227596 4.949047 4.620432 0.972366 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310275 0.141529 1.574456 2 6 0 0.750500 0.048103 -0.165563 3 6 0 -0.663836 -0.095800 -0.124224 4 6 0 -1.643257 0.976144 -0.563629 5 1 0 -1.788994 0.881718 -1.643869 6 1 0 -2.605039 0.819847 -0.066079 7 1 0 -1.305803 1.987248 -0.339874 8 1 0 0.592373 -0.292696 2.008463 9 1 0 -0.393712 1.199183 1.809291 10 1 0 -1.159401 -0.441581 1.934543 11 6 0 1.614225 -1.167638 -0.241641 12 1 0 2.588461 -1.001000 0.222359 13 1 0 1.132272 -2.056144 0.164151 14 1 0 1.778520 -1.347603 -1.314774 15 6 0 1.428293 1.372520 -0.269405 16 1 0 2.257973 1.441361 0.440048 17 1 0 1.867803 1.410858 -1.276435 18 1 0 0.767432 2.229659 -0.154354 19 8 0 -1.090968 -1.381906 -0.348361 20 1 0 -2.058040 -1.424743 -0.256541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1246888 2.3592803 1.9039191 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7788283459 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310275 0.141529 1.574456 2 C 2 1.9255 1.100 0.750500 0.048103 -0.165563 3 C 3 1.9255 1.100 -0.663836 -0.095800 -0.124224 4 C 4 1.9255 1.100 -1.643257 0.976144 -0.563629 5 H 5 1.4430 1.100 -1.788994 0.881718 -1.643869 6 H 6 1.4430 1.100 -2.605039 0.819847 -0.066079 7 H 7 1.4430 1.100 -1.305803 1.987248 -0.339874 8 H 8 1.4430 1.100 0.592373 -0.292696 2.008463 9 H 9 1.4430 1.100 -0.393712 1.199183 1.809291 10 H 10 1.4430 1.100 -1.159401 -0.441581 1.934543 11 C 11 1.9255 1.100 1.614225 -1.167638 -0.241641 12 H 12 1.4430 1.100 2.588461 -1.001000 0.222359 13 H 13 1.4430 1.100 1.132272 -2.056144 0.164151 14 H 14 1.4430 1.100 1.778520 -1.347603 -1.314774 15 C 15 1.9255 1.100 1.428293 1.372520 -0.269405 16 H 16 1.4430 1.100 2.257973 1.441361 0.440048 17 H 17 1.4430 1.100 1.867803 1.410858 -1.276435 18 H 18 1.4430 1.100 0.767432 2.229659 -0.154354 19 O 19 1.7500 1.100 -1.090968 -1.381906 -0.348361 20 H 20 1.4430 1.100 -2.058040 -1.424743 -0.256541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000090 0.000067 0.000032 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1013 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1349 416. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473736232 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0099 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 -0.000011472 0.000008236 -0.000013723 2 6 -0.000003801 -0.000003211 0.000000928 3 6 0.000012123 -0.000012480 -0.000002722 4 6 -0.000001189 0.000004588 0.000003227 5 1 -0.000000211 0.000000339 0.000001981 6 1 -0.000000314 0.000006106 0.000001799 7 1 0.000000705 -0.000000054 0.000003892 8 1 0.000003058 0.000001093 0.000000524 9 1 0.000001511 0.000002976 0.000003995 10 1 0.000002141 0.000002742 0.000002016 11 6 -0.000001885 -0.000001599 -0.000005445 12 1 0.000000774 -0.000003392 -0.000003140 13 1 0.000002700 -0.000001298 -0.000004884 14 1 0.000000712 -0.000005761 -0.000003147 15 6 -0.000003100 -0.000002329 0.000001465 16 1 -0.000000703 -0.000003015 0.000003218 17 1 -0.000001377 -0.000003854 0.000003072 18 1 -0.000003219 -0.000002995 0.000007042 19 8 0.000004120 0.000012728 0.000007122 20 1 -0.000000573 0.000001177 -0.000007221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013723 RMS 0.000004866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010192 RMS 0.000002483 Search for a saddle point. Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 13 14 15 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01024 0.00072 0.00096 0.00240 0.00383 Eigenvalues --- 0.01073 0.02638 0.03126 0.04593 0.05309 Eigenvalues --- 0.05657 0.05971 0.06526 0.06883 0.07204 Eigenvalues --- 0.07931 0.07946 0.10610 0.12151 0.13282 Eigenvalues --- 0.15828 0.15968 0.15975 0.15999 0.16002 Eigenvalues --- 0.16015 0.16046 0.16060 0.16125 0.16219 Eigenvalues --- 0.16315 0.17180 0.17518 0.20498 0.25711 Eigenvalues --- 0.27665 0.30908 0.33515 0.33641 0.33934 Eigenvalues --- 0.34058 0.34348 0.34354 0.34390 0.34449 Eigenvalues --- 0.34514 0.34644 0.34902 0.34970 0.35126 Eigenvalues --- 0.35426 0.43399 0.48839 0.53002 Eigenvectors required to have negative eigenvalues: D14 R1 A10 D33 D31 1 -0.35657 0.33516 -0.30717 0.25091 0.23134 D37 D39 D32 D11 A3 1 0.23039 0.22603 0.22541 -0.19359 -0.17465 RFO step: Lambda0=1.096402114D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014296 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30936 0.00001 0.00000 -0.00006 -0.00006 3.30930 R2 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R3 2.05341 -0.00000 0.00000 -0.00000 -0.00000 2.05341 R4 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R5 2.68764 0.00001 0.00000 0.00005 0.00005 2.68769 R6 2.82186 -0.00000 0.00000 -0.00002 -0.00002 2.82184 R7 2.81833 0.00000 0.00000 -0.00000 -0.00000 2.81833 R8 2.86679 0.00000 0.00000 0.00002 0.00002 2.86681 R9 2.59571 -0.00001 0.00000 0.00001 0.00001 2.59572 R10 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06756 R11 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R12 2.05822 -0.00000 0.00000 -0.00001 -0.00001 2.05821 R13 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 R14 2.05832 -0.00000 0.00000 0.00000 0.00000 2.05832 R15 2.07955 0.00000 0.00000 0.00000 0.00000 2.07956 R16 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 R17 2.07762 0.00000 0.00000 0.00000 0.00000 2.07763 R18 2.05682 -0.00000 0.00000 -0.00001 -0.00001 2.05681 R19 1.83750 0.00000 0.00000 0.00000 0.00000 1.83751 A1 2.09286 -0.00000 0.00000 -0.00002 -0.00002 2.09284 A2 1.90290 -0.00000 0.00000 -0.00007 -0.00007 1.90283 A3 1.66149 -0.00000 0.00000 0.00008 0.00008 1.66156 A4 1.94415 0.00000 0.00000 -0.00001 -0.00001 1.94413 A5 1.87516 0.00000 0.00000 0.00001 0.00001 1.87517 A6 1.97041 0.00000 0.00000 0.00005 0.00005 1.97046 A7 2.08783 -0.00000 0.00000 -0.00002 -0.00002 2.08782 A8 2.14578 0.00001 0.00000 0.00003 0.00003 2.14580 A9 2.04494 -0.00001 0.00000 -0.00001 -0.00001 2.04493 A10 1.38341 -0.00000 0.00000 0.00008 0.00008 1.38349 A11 1.89182 0.00000 0.00000 0.00001 0.00001 1.89183 A12 1.92618 0.00000 0.00000 0.00005 0.00005 1.92623 A13 2.16773 0.00000 0.00000 -0.00001 -0.00001 2.16773 A14 1.98147 -0.00000 0.00000 -0.00002 -0.00002 1.98144 A15 1.99717 -0.00000 0.00000 -0.00004 -0.00004 1.99714 A16 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A17 1.91227 0.00000 0.00000 0.00000 0.00000 1.91228 A18 1.97842 0.00000 0.00000 0.00001 0.00001 1.97843 A19 1.89608 -0.00000 0.00000 -0.00001 -0.00001 1.89607 A20 1.90099 -0.00000 0.00000 0.00001 0.00001 1.90099 A21 1.88763 -0.00000 0.00000 -0.00001 -0.00001 1.88762 A22 1.95001 -0.00000 0.00000 0.00001 0.00001 1.95002 A23 1.97057 -0.00000 0.00000 -0.00001 -0.00001 1.97056 A24 1.84334 0.00000 0.00000 -0.00000 -0.00000 1.84334 A25 1.94011 0.00000 0.00000 0.00001 0.00001 1.94013 A26 1.88195 -0.00000 0.00000 0.00001 0.00001 1.88196 A27 1.87126 -0.00000 0.00000 -0.00003 -0.00003 1.87124 A28 1.93419 0.00000 0.00000 0.00001 0.00001 1.93420 A29 1.85086 0.00000 0.00000 -0.00001 -0.00001 1.85085 A30 1.99988 0.00000 0.00000 0.00002 0.00002 1.99989 A31 1.86364 -0.00000 0.00000 -0.00002 -0.00002 1.86362 A32 1.92030 -0.00000 0.00000 0.00000 0.00000 1.92030 A33 1.88818 -0.00000 0.00000 -0.00001 -0.00001 1.88817 A34 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 D1 -0.65074 0.00000 0.00000 0.00036 0.00036 -0.65039 D2 -2.79183 -0.00000 0.00000 0.00034 0.00034 -2.79149 D3 1.29159 -0.00000 0.00000 0.00035 0.00035 1.29194 D4 1.61915 0.00000 0.00000 0.00024 0.00024 1.61939 D5 -0.52194 -0.00000 0.00000 0.00023 0.00023 -0.52172 D6 -2.72170 0.00000 0.00000 0.00023 0.00023 -2.72146 D7 -2.63249 0.00000 0.00000 0.00030 0.00030 -2.63219 D8 1.50960 0.00000 0.00000 0.00029 0.00029 1.50989 D9 -0.69016 0.00000 0.00000 0.00030 0.00030 -0.68986 D10 1.72960 -0.00000 0.00000 -0.00004 -0.00004 1.72956 D11 -2.72034 -0.00000 0.00000 0.00002 0.00002 -2.72032 D12 -0.14978 -0.00000 0.00000 -0.00012 -0.00012 -0.14990 D13 -1.51831 -0.00000 0.00000 0.00002 0.00002 -1.51829 D14 0.31494 -0.00000 0.00000 0.00007 0.00007 0.31501 D15 2.88550 -0.00000 0.00000 -0.00007 -0.00007 2.88543 D16 -2.63831 0.00000 0.00000 -0.00018 -0.00018 -2.63849 D17 -0.43618 0.00000 0.00000 -0.00016 -0.00016 -0.43634 D18 1.60330 0.00000 0.00000 -0.00020 -0.00020 1.60310 D19 0.60354 -0.00000 0.00000 -0.00023 -0.00023 0.60331 D20 2.80568 -0.00000 0.00000 -0.00021 -0.00021 2.80547 D21 -1.43803 -0.00000 0.00000 -0.00025 -0.00025 -1.43828 D22 2.34519 0.00000 0.00000 -0.00002 -0.00002 2.34517 D23 -1.92188 0.00000 0.00000 -0.00004 -0.00004 -1.92192 D24 0.15952 -0.00000 0.00000 -0.00005 -0.00005 0.15947 D25 -0.90027 0.00000 0.00000 0.00003 0.00003 -0.90024 D26 1.11585 0.00000 0.00000 0.00001 0.00001 1.11585 D27 -3.08594 -0.00000 0.00000 0.00000 0.00000 -3.08594 D28 3.05087 -0.00000 0.00000 0.00010 0.00010 3.05096 D29 -1.16866 -0.00000 0.00000 0.00009 0.00009 -1.16857 D30 0.94154 -0.00000 0.00000 0.00008 0.00008 0.94162 D31 1.49144 0.00000 0.00000 -0.00000 -0.00000 1.49143 D32 -2.72809 0.00000 0.00000 -0.00001 -0.00001 -2.72810 D33 -0.61789 0.00000 0.00000 -0.00002 -0.00002 -0.61791 D34 -1.07462 0.00000 0.00000 0.00014 0.00014 -1.07447 D35 0.98904 0.00000 0.00000 0.00014 0.00014 0.98918 D36 3.09924 0.00000 0.00000 0.00013 0.00013 3.09936 D37 1.56918 -0.00000 0.00000 -0.00038 -0.00038 1.56879 D38 3.08483 -0.00000 0.00000 -0.00028 -0.00028 3.08454 D39 -0.56999 -0.00000 0.00000 -0.00040 -0.00040 -0.57039 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.006862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.7512 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4222 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4933 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.517 -DE/DX = 0.0 ! ! R9 R(3,19) 1.3736 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0919 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1005 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0884 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9724 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9122 -DE/DX = 0.0 ! ! A2 A(3,1,9) 109.0283 -DE/DX = 0.0 ! ! A3 A(3,1,10) 95.1962 -DE/DX = 0.0 ! ! A4 A(8,1,9) 111.3915 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4386 -DE/DX = 0.0 ! ! A6 A(9,1,10) 112.8964 -DE/DX = 0.0 ! ! A7 A(3,2,11) 119.6239 -DE/DX = 0.0 ! ! A8 A(3,2,15) 122.944 -DE/DX = 0.0 ! ! A9 A(11,2,15) 117.1665 -DE/DX = 0.0 ! ! A10 A(1,3,2) 79.2638 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.3933 -DE/DX = 0.0 ! ! A12 A(1,3,19) 110.3619 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.202 -DE/DX = 0.0 ! ! A14 A(2,3,19) 113.5298 -DE/DX = 0.0 ! ! A15 A(4,3,19) 114.4297 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.1189 -DE/DX = 0.0 ! ! A17 A(3,4,6) 109.5652 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.355 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.6374 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.9185 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1531 -DE/DX = 0.0 ! ! A22 A(2,11,12) 111.7274 -DE/DX = 0.0 ! ! A23 A(2,11,13) 112.9054 -DE/DX = 0.0 ! ! A24 A(2,11,14) 105.6156 -DE/DX = 0.0 ! ! A25 A(12,11,13) 111.1603 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8275 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.2154 -DE/DX = 0.0 ! ! A28 A(2,15,16) 110.8212 -DE/DX = 0.0 ! ! A29 A(2,15,17) 106.0467 -DE/DX = 0.0 ! ! A30 A(2,15,18) 114.5845 -DE/DX = 0.0 ! ! A31 A(16,15,17) 106.7784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.0249 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.1849 -DE/DX = 0.0 ! ! A34 A(3,19,20) 109.5791 -DE/DX = 0.0 ! ! D1 D(8,1,3,2) -37.2848 -DE/DX = 0.0 ! ! D2 D(8,1,3,4) -159.9603 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 74.0029 -DE/DX = 0.0 ! ! D4 D(9,1,3,2) 92.7704 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) -29.905 -DE/DX = 0.0 ! ! D6 D(9,1,3,19) -155.9419 -DE/DX = 0.0 ! ! D7 D(10,1,3,2) -150.8308 -DE/DX = 0.0 ! ! D8 D(10,1,3,4) 86.4937 -DE/DX = 0.0 ! ! D9 D(10,1,3,19) -39.5431 -DE/DX = 0.0 ! ! D10 D(11,2,3,1) 99.0986 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -155.864 -DE/DX = 0.0 ! ! D12 D(11,2,3,19) -8.5816 -DE/DX = 0.0 ! ! D13 D(15,2,3,1) -86.9927 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 18.0447 -DE/DX = 0.0 ! ! D15 D(15,2,3,19) 165.3271 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) -151.1641 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -24.9911 -DE/DX = 0.0 ! ! D18 D(3,2,11,14) 91.8624 -DE/DX = 0.0 ! ! D19 D(15,2,11,12) 34.5804 -DE/DX = 0.0 ! ! D20 D(15,2,11,13) 160.7534 -DE/DX = 0.0 ! ! D21 D(15,2,11,14) -82.3931 -DE/DX = 0.0 ! ! D22 D(3,2,15,16) 134.3697 -DE/DX = 0.0 ! ! D23 D(3,2,15,17) -110.1156 -DE/DX = 0.0 ! ! D24 D(3,2,15,18) 9.1397 -DE/DX = 0.0 ! ! D25 D(11,2,15,16) -51.5815 -DE/DX = 0.0 ! ! D26 D(11,2,15,17) 63.9332 -DE/DX = 0.0 ! ! D27 D(11,2,15,18) -176.8115 -DE/DX = 0.0 ! ! D28 D(1,3,4,5) 174.8018 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) -66.9594 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) 53.9461 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 85.453 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) -156.3081 -DE/DX = 0.0 ! ! D33 D(2,3,4,7) -35.4027 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -61.571 -DE/DX = 0.0 ! ! D35 D(19,3,4,6) 56.6679 -DE/DX = 0.0 ! ! D36 D(19,3,4,7) 177.5733 -DE/DX = 0.0 ! ! D37 D(1,3,19,20) 89.9071 -DE/DX = 0.0 ! ! D38 D(2,3,19,20) 176.7475 -DE/DX = 0.0 ! ! D39 D(4,3,19,20) -32.6578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037809 -0.001928 0.008091 2 6 0 0.008251 -0.004068 2.047579 3 6 0 1.190236 -0.000406 1.256589 4 6 0 2.077115 1.213634 1.054201 5 1 0 2.783349 1.261968 1.888449 6 1 0 2.642072 1.103636 0.123754 7 1 0 1.522893 2.150003 1.005999 8 1 0 -0.954914 -0.577450 0.147294 9 1 0 -0.253266 1.023927 -0.278166 10 1 0 0.570626 -0.529331 -0.728352 11 6 0 -0.487998 -1.287626 2.627277 12 1 0 -1.572362 -1.280952 2.754989 13 1 0 -0.163941 -2.161017 2.062863 14 1 0 -0.031543 -1.357594 3.626151 15 6 0 -0.705258 1.243675 2.445460 16 1 0 -1.783445 1.140527 2.292799 17 1 0 -0.546948 1.352253 3.528002 18 1 0 -0.344421 2.146987 1.957111 19 8 0 1.861523 -1.198733 1.268153 20 1 0 2.627713 -1.148784 0.671535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040009 0.000000 3 C 1.751240 1.422240 0.000000 4 C 2.654211 2.598036 1.517039 0.000000 5 H 3.618302 3.054396 2.128578 1.094109 0.000000 6 H 2.901278 3.444579 2.147104 1.094079 1.777408 7 H 2.839439 2.831792 2.190369 1.089161 1.776534 8 H 1.091643 2.206250 2.482978 3.636434 4.515494 9 H 1.086620 2.556219 2.342740 2.691071 3.737903 10 H 1.091190 2.880619 2.145617 2.912890 3.866852 11 C 2.952258 1.493263 2.520355 3.912885 4.212838 12 H 3.396499 2.151558 3.393663 4.736488 5.117573 13 H 2.983230 2.163866 2.674343 4.174686 4.520373 14 H 3.863706 2.079785 2.991576 4.203877 4.219637 15 C 2.817407 1.491397 2.560087 3.110965 3.532842 16 H 3.093920 2.140188 3.349363 4.055045 4.586268 17 H 3.805627 2.083147 3.163354 3.608963 3.713107 18 H 2.917280 2.181651 2.730787 2.747768 3.251294 19 O 2.574405 2.338664 1.373589 2.431413 2.699922 20 H 2.976650 3.172610 1.930648 2.455730 2.704964 6 7 8 9 10 6 H 0.000000 7 H 1.767994 0.000000 8 H 3.970506 3.783636 0.000000 9 H 2.924188 2.464116 1.799371 0.000000 10 H 2.771923 3.330708 1.759643 1.814959 0.000000 11 C 4.667237 4.299944 2.621578 3.720212 3.599436 12 H 5.511000 4.940751 2.770601 4.031441 4.158245 13 H 4.721421 4.748396 2.608203 3.953766 3.315549 14 H 5.047045 4.645934 3.682890 4.578700 4.473290 15 C 4.076095 2.803237 2.942854 2.769608 3.852858 16 H 4.928623 3.688735 2.870732 2.994145 4.178209 17 H 4.671249 3.358741 3.913997 3.831574 4.786009 18 H 3.656354 2.095587 3.327265 2.503205 3.900218 19 O 2.686970 3.376007 3.094290 3.435645 2.469929 20 H 2.318117 3.494923 3.665578 3.731306 2.564179 11 12 13 14 15 11 C 0.000000 12 H 1.091879 0.000000 13 H 1.089215 1.799223 0.000000 14 H 1.100452 1.771699 1.762637 0.000000 15 C 2.547105 2.687270 3.468622 2.935051 0.000000 16 H 2.772362 2.474215 3.684544 3.329804 1.093815 17 H 2.789936 2.929640 3.825755 2.760172 1.099431 18 H 3.502329 3.727629 4.313080 3.894314 1.088422 19 O 2.715763 3.742861 2.379088 3.028051 3.733601 20 H 3.681285 4.690297 3.279290 3.980578 4.469829 16 17 18 19 20 16 H 0.000000 17 H 1.760533 0.000000 18 H 1.787859 1.772094 0.000000 19 O 4.450599 4.173150 4.066288 0.000000 20 H 5.227596 4.949047 4.620432 0.972366 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310275 0.141529 1.574456 2 6 0 0.750500 0.048103 -0.165563 3 6 0 -0.663836 -0.095800 -0.124224 4 6 0 -1.643257 0.976144 -0.563629 5 1 0 -1.788994 0.881718 -1.643869 6 1 0 -2.605039 0.819847 -0.066079 7 1 0 -1.305803 1.987248 -0.339874 8 1 0 0.592373 -0.292696 2.008463 9 1 0 -0.393712 1.199183 1.809291 10 1 0 -1.159401 -0.441581 1.934543 11 6 0 1.614225 -1.167638 -0.241641 12 1 0 2.588461 -1.001000 0.222359 13 1 0 1.132272 -2.056144 0.164151 14 1 0 1.778520 -1.347603 -1.314774 15 6 0 1.428293 1.372520 -0.269405 16 1 0 2.257973 1.441361 0.440048 17 1 0 1.867803 1.410858 -1.276435 18 1 0 0.767432 2.229659 -0.154354 19 8 0 -1.090968 -1.381906 -0.348361 20 1 0 -2.058040 -1.424743 -0.256541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1246888 2.3592803 1.9039191 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20521 -10.32751 -10.31517 -10.24966 -10.22352 Alpha occ. eigenvalues -- -10.21819 -10.21678 -1.09479 -0.89696 -0.79266 Alpha occ. eigenvalues -- -0.74862 -0.73578 -0.68822 -0.59301 -0.53599 Alpha occ. eigenvalues -- -0.52216 -0.49836 -0.48462 -0.46830 -0.44705 Alpha occ. eigenvalues -- -0.43240 -0.42385 -0.42050 -0.41796 -0.41008 Alpha occ. eigenvalues -- -0.39659 -0.36934 -0.31997 Alpha virt. eigenvalues -- -0.09101 0.03590 0.05727 0.07918 0.09530 Alpha virt. eigenvalues -- 0.10996 0.12668 0.13641 0.13718 0.14734 Alpha virt. eigenvalues -- 0.15301 0.16109 0.17269 0.17859 0.19070 Alpha virt. eigenvalues -- 0.19711 0.21562 0.22588 0.28779 0.35539 Alpha virt. eigenvalues -- 0.44689 0.46104 0.46498 0.48171 0.48636 Alpha virt. eigenvalues -- 0.51356 0.55003 0.60322 0.62254 0.63551 Alpha virt. eigenvalues -- 0.66391 0.67250 0.67775 0.71069 0.74637 Alpha virt. eigenvalues -- 0.76321 0.80196 0.80952 0.83036 0.83939 Alpha virt. eigenvalues -- 0.85082 0.86340 0.87295 0.88200 0.88973 Alpha virt. eigenvalues -- 0.90363 0.91941 0.93017 0.93819 0.96011 Alpha virt. eigenvalues -- 0.98395 0.99084 1.00343 1.10193 1.13793 Alpha virt. eigenvalues -- 1.19714 1.24036 1.31859 1.37487 1.38706 Alpha virt. eigenvalues -- 1.41383 1.46607 1.54294 1.56909 1.64989 Alpha virt. eigenvalues -- 1.71802 1.73272 1.73646 1.79496 1.80501 Alpha virt. eigenvalues -- 1.83166 1.90238 1.95992 1.99635 2.00976 Alpha virt. eigenvalues -- 2.04746 2.09201 2.12614 2.14815 2.17739 Alpha virt. eigenvalues -- 2.19589 2.20107 2.21136 2.25967 2.30307 Alpha virt. eigenvalues -- 2.33096 2.40607 2.41416 2.43525 2.47028 Alpha virt. eigenvalues -- 2.52834 2.55364 2.61322 2.77135 2.88676 Alpha virt. eigenvalues -- 2.96549 3.91053 4.10065 4.18655 4.23979 Alpha virt. eigenvalues -- 4.26563 4.45288 4.53954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388234 0.032901 0.172248 -0.033902 0.003740 -0.007019 2 C 0.032901 4.942273 0.390270 -0.065205 -0.005511 0.005598 3 C 0.172248 0.390270 4.690623 0.390938 -0.030238 -0.020872 4 C -0.033902 -0.065205 0.390938 5.169940 0.374841 0.361071 5 H 0.003740 -0.005511 -0.030238 0.374841 0.485333 -0.025203 6 H -0.007019 0.005598 -0.020872 0.361071 -0.025203 0.502709 7 H 0.000694 -0.002656 -0.018964 0.353190 -0.020091 -0.023265 8 H 0.353237 0.001482 -0.023824 0.002248 -0.000092 0.000057 9 H 0.352933 -0.011849 -0.011829 -0.000988 0.000004 0.000671 10 H 0.345677 -0.005118 -0.008109 -0.002640 -0.000049 0.001714 11 C -0.018173 0.369311 -0.042301 0.004764 0.000012 -0.000123 12 H -0.002187 -0.029540 0.004411 -0.000053 -0.000003 0.000002 13 H -0.001980 -0.023400 -0.007450 0.000247 -0.000011 -0.000000 14 H 0.002023 -0.021929 -0.002984 -0.000225 0.000059 -0.000003 15 C -0.014551 0.390959 -0.047924 -0.008652 0.000420 0.000234 16 H -0.004281 -0.021866 0.003263 0.000328 -0.000025 0.000001 17 H 0.001951 -0.026832 0.000303 0.000041 0.000181 -0.000014 18 H -0.001642 -0.027623 -0.005184 0.001903 -0.000132 -0.000077 19 O -0.043540 -0.068241 0.295696 -0.055679 0.000023 -0.001815 20 H -0.002429 0.008407 -0.023231 -0.004706 -0.000414 0.004712 7 8 9 10 11 12 1 C 0.000694 0.353237 0.352933 0.345677 -0.018173 -0.002187 2 C -0.002656 0.001482 -0.011849 -0.005118 0.369311 -0.029540 3 C -0.018964 -0.023824 -0.011829 -0.008109 -0.042301 0.004411 4 C 0.353190 0.002248 -0.000988 -0.002640 0.004764 -0.000053 5 H -0.020091 -0.000092 0.000004 -0.000049 0.000012 -0.000003 6 H -0.023265 0.000057 0.000671 0.001714 -0.000123 0.000002 7 H 0.503584 -0.000053 0.000532 -0.000102 -0.000078 -0.000006 8 H -0.000053 0.451195 -0.018651 -0.016635 -0.002239 0.000364 9 H 0.000532 -0.018651 0.461505 -0.014915 0.000820 0.000054 10 H -0.000102 -0.016635 -0.014915 0.444223 0.000571 0.000066 11 C -0.000078 -0.002239 0.000820 0.000571 5.153565 0.369987 12 H -0.000006 0.000364 0.000054 0.000066 0.369987 0.490402 13 H -0.000012 0.000519 0.000055 0.000277 0.369950 -0.022811 14 H 0.000003 0.000114 -0.000050 -0.000051 0.356352 -0.021368 15 C 0.001091 -0.001688 0.000941 0.000778 -0.062083 -0.004109 16 H -0.000064 0.000857 0.000525 0.000088 -0.004157 0.003331 17 H 0.000014 0.000006 -0.000010 -0.000041 -0.002321 0.000048 18 H 0.005409 0.000039 0.000881 0.000025 0.004260 0.000033 19 O 0.003209 0.001872 0.001875 -0.000277 -0.005574 0.000401 20 H 0.000048 -0.000061 0.000042 0.001681 0.000062 -0.000003 13 14 15 16 17 18 1 C -0.001980 0.002023 -0.014551 -0.004281 0.001951 -0.001642 2 C -0.023400 -0.021929 0.390959 -0.021866 -0.026832 -0.027623 3 C -0.007450 -0.002984 -0.047924 0.003263 0.000303 -0.005184 4 C 0.000247 -0.000225 -0.008652 0.000328 0.000041 0.001903 5 H -0.000011 0.000059 0.000420 -0.000025 0.000181 -0.000132 6 H -0.000000 -0.000003 0.000234 0.000001 -0.000014 -0.000077 7 H -0.000012 0.000003 0.001091 -0.000064 0.000014 0.005409 8 H 0.000519 0.000114 -0.001688 0.000857 0.000006 0.000039 9 H 0.000055 -0.000050 0.000941 0.000525 -0.000010 0.000881 10 H 0.000277 -0.000051 0.000778 0.000088 -0.000041 0.000025 11 C 0.369950 0.356352 -0.062083 -0.004157 -0.002321 0.004260 12 H -0.022811 -0.021368 -0.004109 0.003331 0.000048 0.000033 13 H 0.471126 -0.018515 0.003782 -0.000067 0.000024 -0.000130 14 H -0.018515 0.471705 -0.000599 0.000090 0.000409 -0.000079 15 C 0.003782 -0.000599 5.145684 0.363669 0.363787 0.370625 16 H -0.000067 0.000090 0.363669 0.478848 -0.020341 -0.023175 17 H 0.000024 0.000409 0.363787 -0.020341 0.464461 -0.019618 18 H -0.000130 -0.000079 0.370625 -0.023175 -0.019618 0.485448 19 O 0.008372 0.001209 0.002520 -0.000037 -0.000005 0.000023 20 H -0.000093 -0.000048 -0.000140 0.000004 0.000000 -0.000003 19 20 1 C -0.043540 -0.002429 2 C -0.068241 0.008407 3 C 0.295696 -0.023231 4 C -0.055679 -0.004706 5 H 0.000023 -0.000414 6 H -0.001815 0.004712 7 H 0.003209 0.000048 8 H 0.001872 -0.000061 9 H 0.001875 0.000042 10 H -0.000277 0.001681 11 C -0.005574 0.000062 12 H 0.000401 -0.000003 13 H 0.008372 -0.000093 14 H 0.001209 -0.000048 15 C 0.002520 -0.000140 16 H -0.000037 0.000004 17 H -0.000005 0.000000 18 H 0.000023 -0.000003 19 O 8.214919 0.246499 20 H 0.246499 0.316016 Mulliken charges: 1 1 C -0.523931 2 C 0.168568 3 C 0.295158 4 C -0.487460 5 H 0.217158 6 H 0.201622 7 H 0.197516 8 H 0.251252 9 H 0.237451 10 H 0.252837 11 C -0.492604 12 H 0.210981 13 H 0.220116 14 H 0.233886 15 C -0.504744 16 H 0.223009 17 H 0.237959 18 H 0.209017 19 O -0.601448 20 H 0.453656 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217609 2 C 0.168568 3 C 0.295158 4 C 0.128836 11 C 0.172379 15 C 0.165241 19 O -0.147792 Electronic spatial extent (au): = 792.3889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2670 Y= 1.3378 Z= 0.9718 Tot= 1.6749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0469 YY= -38.0456 ZZ= -37.2699 XY= 1.3256 XZ= -1.1563 YZ= -0.9399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0739 YY= -3.9248 ZZ= -3.1491 XY= 1.3256 XZ= -1.1563 YZ= -0.9399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4919 YYY= 0.9135 ZZZ= 2.2058 XYY= -1.2001 XXY= -8.0792 XXZ= -2.5095 XZZ= -0.5557 YZZ= -0.8118 YYZ= 0.2855 XYZ= 0.8242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8883 YYYY= -309.0887 ZZZZ= -183.3587 XXXY= 28.0672 XXXZ= 3.7161 YYYX= 9.8446 YYYZ= 1.4523 ZZZX= -3.3935 ZZZY= -0.4821 XXYY= -111.3020 XXZZ= -101.0187 YYZZ= -84.9949 XXYZ= 0.0605 YYXZ= -1.9240 ZZXY= 1.5760 N-N= 3.387788283459D+02 E-N=-1.388816512301D+03 KE= 3.084226599196D+02 B after Tr= -0.003148 -0.000048 -0.004320 Rot= 0.999999 0.000362 0.000610 0.000749 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,5,D3,0 H,4,B6,3,A5,5,D4,0 H,1,B7,3,A6,7,D5,0 H,1,B8,3,A7,8,D6,0 H,1,B9,3,A8,8,D7,0 C,2,B10,3,A9,10,D8,0 H,11,B11,2,A10,10,D9,0 H,11,B12,2,A11,12,D10,0 H,11,B13,2,A12,12,D11,0 C,2,B14,3,A13,11,D12,0 H,15,B15,2,A14,14,D13,0 H,15,B16,2,A15,16,D14,0 H,15,B17,2,A16,16,D15,0 O,3,B18,1,A17,2,D16,0 H,19,B19,3,A18,18,D17,0 Variables: B1=2.04000939 B2=1.75124032 B3=1.51703923 B4=1.09410854 B5=1.09407869 B6=1.08916142 B7=1.09164321 B8=1.0866199 B9=1.09119035 B10=1.49326337 B11=1.09187943 B12=1.08921454 B13=1.10045224 B14=1.49139744 B15=1.09381517 B16=1.09943056 B17=1.08842161 B18=1.37358943 B19=0.97236568 A1=43.23317958 A2=108.39334827 A3=108.1188675 A4=109.56522244 A5=113.35502965 A6=119.91218356 A7=109.02827727 A8=95.19616252 A9=119.62390936 A10=111.72738109 A11=112.9054481 A12=105.61559938 A13=122.94400291 A14=110.82117423 A15=106.04672849 A16=114.58447095 A17=110.36189041 A18=109.57906006 D1=-122.67546029 D2=85.45297828 D3=118.23888139 D4=-120.85567416 D5=-138.29441318 D6=130.05527905 D7=-113.54598881 D8=84.22629627 D9=-103.18191255 D10=126.17307788 D11=-116.97345055 D12=173.90867514 D13=-83.96903628 D14=115.51474623 D15=-125.22995749 D16=111.2876876 D17=-152.68885305 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FTS\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\01-Aug -2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,So lvent=Water) Geom=Connectivity FREQ\\C6H13O(+1) pinacol rearrangement cation 1 to 2 TS\\1,1\C,-0.0378088718,-0.0019276403,0.0080912336\C,0.0 082514789,-0.004067608,2.0475794468\C,1.1902355674,-0.0004060297,1.256 5892093\C,2.077114536,1.2136337292,1.0542005207\H,2.7833485915,1.26196 84845,1.8884491059\H,2.6420723294,1.1036364296,0.1237536008\H,1.522892 7441,2.1500030045,1.0059991233\H,-0.9549136202,-0.5774502098,0.1472944 682\H,-0.253266184,1.0239269135,-0.2781663053\H,0.5706259095,-0.529331 2982,-0.7283521664\C,-0.4879977114,-1.287626395,2.6272768398\H,-1.5723 618689,-1.2809519884,2.7549894438\H,-0.1639409757,-2.1610174959,2.0628 625091\H,-0.0315434968,-1.3575942366,3.6261507969\C,-0.7052582501,1.24 36748811,2.445459917\H,-1.783445069,1.1405271672,2.2927989771\H,-0.546 948484,1.3522533464,3.5280015037\H,-0.344421034,2.1469872314,1.9571107 49\O,1.8615234189,-1.198732711,1.2681528295\H,2.6277132168,-1.14878378 8,0.6715346\\Version=ES64L-G16RevC.01\State=1-A\HF=-311.4737362\RMSD=3 .350e-09\RMSF=4.866e-06\Dipole=-0.1942235,0.4863002,-0.400042\Quadrupo le=2.3330461,-2.8849753,0.5519292,0.1853881,-3.9379457,0.6704605\PG=C0 1 [X(C6H13O1)]\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 2 hours 32 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 13 minutes 2.1 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 16:25:08 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.chk" ------------------------------------------------- C6H13O(+1) pinacol rearrangement cation 1 to 2 TS ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0378088718,-0.0019276403,0.0080912336 C,0,0.0082514789,-0.004067608,2.0475794468 C,0,1.1902355674,-0.0004060297,1.2565892093 C,0,2.077114536,1.2136337292,1.0542005207 H,0,2.7833485915,1.2619684845,1.8884491059 H,0,2.6420723294,1.1036364296,0.1237536008 H,0,1.5228927441,2.1500030045,1.0059991233 H,0,-0.9549136202,-0.5774502098,0.1472944682 H,0,-0.253266184,1.0239269135,-0.2781663053 H,0,0.5706259095,-0.5293312982,-0.7283521664 C,0,-0.4879977114,-1.287626395,2.6272768398 H,0,-1.5723618689,-1.2809519884,2.7549894438 H,0,-0.1639409757,-2.1610174959,2.0628625091 H,0,-0.0315434968,-1.3575942366,3.6261507969 C,0,-0.7052582501,1.2436748811,2.445459917 H,0,-1.783445069,1.1405271672,2.2927989771 H,0,-0.546948484,1.3522533464,3.5280015037 H,0,-0.344421034,2.1469872314,1.957110749 O,0,1.8615234189,-1.198732711,1.2681528295 H,0,2.6277132168,-1.148783788,0.6715346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.7512 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4222 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.4933 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.4914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.517 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.3736 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1005 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9724 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9122 calculate D2E/DX2 analytically ! ! A2 A(3,1,9) 109.0283 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 95.1962 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 111.3915 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 107.4386 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 112.8964 calculate D2E/DX2 analytically ! ! A7 A(3,2,11) 119.6239 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 122.944 calculate D2E/DX2 analytically ! ! A9 A(11,2,15) 117.1665 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 79.2638 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 108.3933 calculate D2E/DX2 analytically ! ! A12 A(1,3,19) 110.3619 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.202 calculate D2E/DX2 analytically ! ! A14 A(2,3,19) 113.5298 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 114.4297 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.1189 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 109.5652 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 113.355 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 108.6374 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.9185 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.1531 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 111.7274 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 112.9054 calculate D2E/DX2 analytically ! ! A24 A(2,11,14) 105.6156 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 111.1603 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.8275 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.2154 calculate D2E/DX2 analytically ! ! A28 A(2,15,16) 110.8212 calculate D2E/DX2 analytically ! ! A29 A(2,15,17) 106.0467 calculate D2E/DX2 analytically ! ! A30 A(2,15,18) 114.5845 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 106.7784 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 110.0249 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.1849 calculate D2E/DX2 analytically ! ! A34 A(3,19,20) 109.5791 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,2) -37.2848 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,4) -159.9603 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) 74.0029 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,2) 92.7704 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,4) -29.905 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,19) -155.9419 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,2) -150.8308 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,4) 86.4937 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,19) -39.5431 calculate D2E/DX2 analytically ! ! D10 D(11,2,3,1) 99.0986 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -155.864 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,19) -8.5816 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,1) -86.9927 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 18.0447 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,19) 165.3271 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) -151.1641 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -24.9911 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,14) 91.8624 calculate D2E/DX2 analytically ! ! D19 D(15,2,11,12) 34.5804 calculate D2E/DX2 analytically ! ! D20 D(15,2,11,13) 160.7534 calculate D2E/DX2 analytically ! ! D21 D(15,2,11,14) -82.3931 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,16) 134.3697 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,17) -110.1156 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,18) 9.1397 calculate D2E/DX2 analytically ! ! D25 D(11,2,15,16) -51.5815 calculate D2E/DX2 analytically ! ! D26 D(11,2,15,17) 63.9332 calculate D2E/DX2 analytically ! ! D27 D(11,2,15,18) -176.8115 calculate D2E/DX2 analytically ! ! D28 D(1,3,4,5) 174.8018 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,6) -66.9594 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,7) 53.9461 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 85.453 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,6) -156.3081 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,7) -35.4027 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -61.571 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,6) 56.6679 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,7) 177.5733 calculate D2E/DX2 analytically ! ! D37 D(1,3,19,20) 89.9071 calculate D2E/DX2 analytically ! ! D38 D(2,3,19,20) 176.7475 calculate D2E/DX2 analytically ! ! D39 D(4,3,19,20) -32.6578 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037809 -0.001928 0.008091 2 6 0 0.008251 -0.004068 2.047579 3 6 0 1.190236 -0.000406 1.256589 4 6 0 2.077115 1.213634 1.054201 5 1 0 2.783349 1.261968 1.888449 6 1 0 2.642072 1.103636 0.123754 7 1 0 1.522893 2.150003 1.005999 8 1 0 -0.954914 -0.577450 0.147294 9 1 0 -0.253266 1.023927 -0.278166 10 1 0 0.570626 -0.529331 -0.728352 11 6 0 -0.487998 -1.287626 2.627277 12 1 0 -1.572362 -1.280952 2.754989 13 1 0 -0.163941 -2.161017 2.062863 14 1 0 -0.031543 -1.357594 3.626151 15 6 0 -0.705258 1.243675 2.445460 16 1 0 -1.783445 1.140527 2.292799 17 1 0 -0.546948 1.352253 3.528002 18 1 0 -0.344421 2.146987 1.957111 19 8 0 1.861523 -1.198733 1.268153 20 1 0 2.627713 -1.148784 0.671535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040009 0.000000 3 C 1.751240 1.422240 0.000000 4 C 2.654211 2.598036 1.517039 0.000000 5 H 3.618302 3.054396 2.128578 1.094109 0.000000 6 H 2.901278 3.444579 2.147104 1.094079 1.777408 7 H 2.839439 2.831792 2.190369 1.089161 1.776534 8 H 1.091643 2.206250 2.482978 3.636434 4.515494 9 H 1.086620 2.556219 2.342740 2.691071 3.737903 10 H 1.091190 2.880619 2.145617 2.912890 3.866852 11 C 2.952258 1.493263 2.520355 3.912885 4.212838 12 H 3.396499 2.151558 3.393663 4.736488 5.117573 13 H 2.983230 2.163866 2.674343 4.174686 4.520373 14 H 3.863706 2.079785 2.991576 4.203877 4.219637 15 C 2.817407 1.491397 2.560087 3.110965 3.532842 16 H 3.093920 2.140188 3.349363 4.055045 4.586268 17 H 3.805627 2.083147 3.163354 3.608963 3.713107 18 H 2.917280 2.181651 2.730787 2.747768 3.251294 19 O 2.574405 2.338664 1.373589 2.431413 2.699922 20 H 2.976650 3.172610 1.930648 2.455730 2.704964 6 7 8 9 10 6 H 0.000000 7 H 1.767994 0.000000 8 H 3.970506 3.783636 0.000000 9 H 2.924188 2.464116 1.799371 0.000000 10 H 2.771923 3.330708 1.759643 1.814959 0.000000 11 C 4.667237 4.299944 2.621578 3.720212 3.599436 12 H 5.511000 4.940751 2.770601 4.031441 4.158245 13 H 4.721421 4.748396 2.608203 3.953766 3.315549 14 H 5.047045 4.645934 3.682890 4.578700 4.473290 15 C 4.076095 2.803237 2.942854 2.769608 3.852858 16 H 4.928623 3.688735 2.870732 2.994145 4.178209 17 H 4.671249 3.358741 3.913997 3.831574 4.786009 18 H 3.656354 2.095587 3.327265 2.503205 3.900218 19 O 2.686970 3.376007 3.094290 3.435645 2.469929 20 H 2.318117 3.494923 3.665578 3.731306 2.564179 11 12 13 14 15 11 C 0.000000 12 H 1.091879 0.000000 13 H 1.089215 1.799223 0.000000 14 H 1.100452 1.771699 1.762637 0.000000 15 C 2.547105 2.687270 3.468622 2.935051 0.000000 16 H 2.772362 2.474215 3.684544 3.329804 1.093815 17 H 2.789936 2.929640 3.825755 2.760172 1.099431 18 H 3.502329 3.727629 4.313080 3.894314 1.088422 19 O 2.715763 3.742861 2.379088 3.028051 3.733601 20 H 3.681285 4.690297 3.279290 3.980578 4.469829 16 17 18 19 20 16 H 0.000000 17 H 1.760533 0.000000 18 H 1.787859 1.772094 0.000000 19 O 4.450599 4.173150 4.066288 0.000000 20 H 5.227596 4.949047 4.620432 0.972366 0.000000 Stoichiometry C6H13O(1+) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310275 0.141529 1.574456 2 6 0 0.750500 0.048103 -0.165563 3 6 0 -0.663836 -0.095800 -0.124224 4 6 0 -1.643257 0.976144 -0.563629 5 1 0 -1.788994 0.881718 -1.643869 6 1 0 -2.605039 0.819847 -0.066079 7 1 0 -1.305803 1.987248 -0.339874 8 1 0 0.592373 -0.292696 2.008463 9 1 0 -0.393712 1.199183 1.809291 10 1 0 -1.159401 -0.441581 1.934543 11 6 0 1.614225 -1.167638 -0.241641 12 1 0 2.588461 -1.001000 0.222359 13 1 0 1.132272 -2.056144 0.164151 14 1 0 1.778520 -1.347603 -1.314774 15 6 0 1.428293 1.372520 -0.269405 16 1 0 2.257973 1.441361 0.440048 17 1 0 1.867803 1.410858 -1.276435 18 1 0 0.767432 2.229659 -0.154354 19 8 0 -1.090968 -1.381906 -0.348361 20 1 0 -2.058040 -1.424743 -0.256541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1246888 2.3592803 1.9039191 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.7788283459 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 20. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.310275 0.141529 1.574456 2 C 2 1.9255 1.100 0.750500 0.048103 -0.165563 3 C 3 1.9255 1.100 -0.663836 -0.095800 -0.124224 4 C 4 1.9255 1.100 -1.643257 0.976144 -0.563629 5 H 5 1.4430 1.100 -1.788994 0.881718 -1.643869 6 H 6 1.4430 1.100 -2.605039 0.819847 -0.066079 7 H 7 1.4430 1.100 -1.305803 1.987248 -0.339874 8 H 8 1.4430 1.100 0.592373 -0.292696 2.008463 9 H 9 1.4430 1.100 -0.393712 1.199183 1.809291 10 H 10 1.4430 1.100 -1.159401 -0.441581 1.934543 11 C 11 1.9255 1.100 1.614225 -1.167638 -0.241641 12 H 12 1.4430 1.100 2.588461 -1.001000 0.222359 13 H 13 1.4430 1.100 1.132272 -2.056144 0.164151 14 H 14 1.4430 1.100 1.778520 -1.347603 -1.314774 15 C 15 1.9255 1.100 1.428293 1.372520 -0.269405 16 H 16 1.4430 1.100 2.257973 1.441361 0.440048 17 H 17 1.4430 1.100 1.867803 1.410858 -1.276435 18 H 18 1.4430 1.100 0.767432 2.229659 -0.154354 19 O 19 1.7500 1.100 -1.090968 -1.381906 -0.348361 20 H 20 1.4430 1.100 -2.058040 -1.424743 -0.256541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.02D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/513447/Gau-13083.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= 5746368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1369 407. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1140 888. Error on total polarization charges = 0.00578 SCF Done: E(RB3LYP) = -311.473736232 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 131 NOA= 28 NOB= 28 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48834594. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.58D-15 1.59D-09 XBig12= 5.92D+01 4.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.58D-15 1.59D-09 XBig12= 2.78D+00 2.37D-01. 60 vectors produced by pass 2 Test12= 4.58D-15 1.59D-09 XBig12= 1.58D-02 2.97D-02. 60 vectors produced by pass 3 Test12= 4.58D-15 1.59D-09 XBig12= 2.80D-05 8.36D-04. 60 vectors produced by pass 4 Test12= 4.58D-15 1.59D-09 XBig12= 2.30D-08 1.83D-05. 21 vectors produced by pass 5 Test12= 4.58D-15 1.59D-09 XBig12= 1.19D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 4.58D-15 1.59D-09 XBig12= 8.04D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 324 with 63 vectors. Isotropic polarizability for W= 0.000000 85.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20521 -10.32751 -10.31517 -10.24966 -10.22352 Alpha occ. eigenvalues -- -10.21819 -10.21678 -1.09479 -0.89696 -0.79266 Alpha occ. eigenvalues -- -0.74862 -0.73578 -0.68822 -0.59301 -0.53599 Alpha occ. eigenvalues -- -0.52216 -0.49836 -0.48462 -0.46830 -0.44705 Alpha occ. eigenvalues -- -0.43240 -0.42385 -0.42050 -0.41796 -0.41008 Alpha occ. eigenvalues -- -0.39659 -0.36934 -0.31997 Alpha virt. eigenvalues -- -0.09101 0.03590 0.05727 0.07918 0.09530 Alpha virt. eigenvalues -- 0.10996 0.12668 0.13641 0.13718 0.14734 Alpha virt. eigenvalues -- 0.15301 0.16109 0.17269 0.17859 0.19070 Alpha virt. eigenvalues -- 0.19711 0.21562 0.22588 0.28779 0.35539 Alpha virt. eigenvalues -- 0.44689 0.46104 0.46498 0.48171 0.48636 Alpha virt. eigenvalues -- 0.51356 0.55003 0.60322 0.62254 0.63551 Alpha virt. eigenvalues -- 0.66391 0.67250 0.67775 0.71069 0.74637 Alpha virt. eigenvalues -- 0.76321 0.80196 0.80952 0.83036 0.83939 Alpha virt. eigenvalues -- 0.85082 0.86340 0.87295 0.88200 0.88973 Alpha virt. eigenvalues -- 0.90363 0.91941 0.93017 0.93819 0.96011 Alpha virt. eigenvalues -- 0.98395 0.99084 1.00343 1.10193 1.13793 Alpha virt. eigenvalues -- 1.19714 1.24036 1.31859 1.37487 1.38706 Alpha virt. eigenvalues -- 1.41383 1.46607 1.54294 1.56909 1.64989 Alpha virt. eigenvalues -- 1.71802 1.73272 1.73647 1.79496 1.80501 Alpha virt. eigenvalues -- 1.83166 1.90238 1.95992 1.99635 2.00976 Alpha virt. eigenvalues -- 2.04746 2.09201 2.12614 2.14815 2.17739 Alpha virt. eigenvalues -- 2.19589 2.20107 2.21136 2.25967 2.30307 Alpha virt. eigenvalues -- 2.33096 2.40607 2.41416 2.43525 2.47028 Alpha virt. eigenvalues -- 2.52834 2.55364 2.61322 2.77135 2.88676 Alpha virt. eigenvalues -- 2.96549 3.91053 4.10065 4.18655 4.23979 Alpha virt. eigenvalues -- 4.26563 4.45288 4.53954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388234 0.032901 0.172248 -0.033902 0.003740 -0.007019 2 C 0.032901 4.942274 0.390270 -0.065205 -0.005511 0.005598 3 C 0.172248 0.390270 4.690623 0.390938 -0.030238 -0.020872 4 C -0.033902 -0.065205 0.390938 5.169940 0.374841 0.361071 5 H 0.003740 -0.005511 -0.030238 0.374841 0.485333 -0.025203 6 H -0.007019 0.005598 -0.020872 0.361071 -0.025203 0.502709 7 H 0.000694 -0.002656 -0.018964 0.353190 -0.020091 -0.023265 8 H 0.353237 0.001482 -0.023824 0.002248 -0.000092 0.000057 9 H 0.352933 -0.011849 -0.011829 -0.000988 0.000004 0.000671 10 H 0.345676 -0.005118 -0.008109 -0.002640 -0.000049 0.001714 11 C -0.018173 0.369311 -0.042301 0.004764 0.000012 -0.000123 12 H -0.002187 -0.029540 0.004411 -0.000053 -0.000003 0.000002 13 H -0.001980 -0.023400 -0.007450 0.000247 -0.000011 -0.000000 14 H 0.002023 -0.021929 -0.002984 -0.000225 0.000059 -0.000003 15 C -0.014551 0.390959 -0.047924 -0.008652 0.000420 0.000234 16 H -0.004281 -0.021866 0.003263 0.000328 -0.000025 0.000001 17 H 0.001951 -0.026832 0.000303 0.000041 0.000181 -0.000014 18 H -0.001642 -0.027623 -0.005184 0.001903 -0.000132 -0.000077 19 O -0.043540 -0.068241 0.295696 -0.055679 0.000023 -0.001815 20 H -0.002429 0.008407 -0.023231 -0.004706 -0.000414 0.004712 7 8 9 10 11 12 1 C 0.000694 0.353237 0.352933 0.345676 -0.018173 -0.002187 2 C -0.002656 0.001482 -0.011849 -0.005118 0.369311 -0.029540 3 C -0.018964 -0.023824 -0.011829 -0.008109 -0.042301 0.004411 4 C 0.353190 0.002248 -0.000988 -0.002640 0.004764 -0.000053 5 H -0.020091 -0.000092 0.000004 -0.000049 0.000012 -0.000003 6 H -0.023265 0.000057 0.000671 0.001714 -0.000123 0.000002 7 H 0.503584 -0.000053 0.000532 -0.000102 -0.000078 -0.000006 8 H -0.000053 0.451195 -0.018651 -0.016635 -0.002239 0.000364 9 H 0.000532 -0.018651 0.461505 -0.014915 0.000820 0.000054 10 H -0.000102 -0.016635 -0.014915 0.444223 0.000571 0.000066 11 C -0.000078 -0.002239 0.000820 0.000571 5.153565 0.369987 12 H -0.000006 0.000364 0.000054 0.000066 0.369987 0.490402 13 H -0.000012 0.000519 0.000055 0.000277 0.369950 -0.022811 14 H 0.000003 0.000114 -0.000050 -0.000051 0.356352 -0.021368 15 C 0.001091 -0.001688 0.000941 0.000778 -0.062083 -0.004109 16 H -0.000064 0.000857 0.000525 0.000088 -0.004157 0.003331 17 H 0.000014 0.000006 -0.000010 -0.000041 -0.002321 0.000048 18 H 0.005409 0.000039 0.000881 0.000025 0.004260 0.000033 19 O 0.003209 0.001872 0.001875 -0.000277 -0.005574 0.000401 20 H 0.000048 -0.000061 0.000042 0.001681 0.000062 -0.000003 13 14 15 16 17 18 1 C -0.001980 0.002023 -0.014551 -0.004281 0.001951 -0.001642 2 C -0.023400 -0.021929 0.390959 -0.021866 -0.026832 -0.027623 3 C -0.007450 -0.002984 -0.047924 0.003263 0.000303 -0.005184 4 C 0.000247 -0.000225 -0.008652 0.000328 0.000041 0.001903 5 H -0.000011 0.000059 0.000420 -0.000025 0.000181 -0.000132 6 H -0.000000 -0.000003 0.000234 0.000001 -0.000014 -0.000077 7 H -0.000012 0.000003 0.001091 -0.000064 0.000014 0.005409 8 H 0.000519 0.000114 -0.001688 0.000857 0.000006 0.000039 9 H 0.000055 -0.000050 0.000941 0.000525 -0.000010 0.000881 10 H 0.000277 -0.000051 0.000778 0.000088 -0.000041 0.000025 11 C 0.369950 0.356352 -0.062083 -0.004157 -0.002321 0.004260 12 H -0.022811 -0.021368 -0.004109 0.003331 0.000048 0.000033 13 H 0.471127 -0.018515 0.003782 -0.000067 0.000024 -0.000130 14 H -0.018515 0.471705 -0.000599 0.000090 0.000409 -0.000079 15 C 0.003782 -0.000599 5.145684 0.363669 0.363787 0.370625 16 H -0.000067 0.000090 0.363669 0.478848 -0.020341 -0.023175 17 H 0.000024 0.000409 0.363787 -0.020341 0.464461 -0.019618 18 H -0.000130 -0.000079 0.370625 -0.023175 -0.019618 0.485448 19 O 0.008372 0.001209 0.002520 -0.000037 -0.000005 0.000023 20 H -0.000093 -0.000048 -0.000140 0.000004 0.000000 -0.000003 19 20 1 C -0.043540 -0.002429 2 C -0.068241 0.008407 3 C 0.295696 -0.023231 4 C -0.055679 -0.004706 5 H 0.000023 -0.000414 6 H -0.001815 0.004712 7 H 0.003209 0.000048 8 H 0.001872 -0.000061 9 H 0.001875 0.000042 10 H -0.000277 0.001681 11 C -0.005574 0.000062 12 H 0.000401 -0.000003 13 H 0.008372 -0.000093 14 H 0.001209 -0.000048 15 C 0.002520 -0.000140 16 H -0.000037 0.000004 17 H -0.000005 0.000000 18 H 0.000023 -0.000003 19 O 8.214918 0.246499 20 H 0.246499 0.316017 Mulliken charges: 1 1 C -0.523931 2 C 0.168568 3 C 0.295158 4 C -0.487461 5 H 0.217158 6 H 0.201622 7 H 0.197516 8 H 0.251252 9 H 0.237451 10 H 0.252837 11 C -0.492604 12 H 0.210981 13 H 0.220116 14 H 0.233886 15 C -0.504744 16 H 0.223009 17 H 0.237958 18 H 0.209017 19 O -0.601448 20 H 0.453656 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217609 2 C 0.168568 3 C 0.295158 4 C 0.128835 11 C 0.172379 15 C 0.165241 19 O -0.147791 APT charges: 1 1 C -0.296100 2 C 0.734032 3 C 0.625439 4 C 0.015808 5 H 0.022565 6 H 0.020024 7 H 0.038518 8 H 0.085304 9 H 0.028060 10 H 0.052942 11 C -0.165802 12 H 0.048362 13 H 0.078454 14 H 0.077755 15 C -0.165550 16 H 0.066772 17 H 0.087467 18 H 0.043267 19 O -0.780296 20 H 0.382978 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.129795 2 C 0.734032 3 C 0.625439 4 C 0.096916 11 C 0.038769 15 C 0.031956 19 O -0.397318 Electronic spatial extent (au): = 792.3889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2670 Y= 1.3378 Z= 0.9718 Tot= 1.6749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0469 YY= -38.0456 ZZ= -37.2699 XY= 1.3256 XZ= -1.1563 YZ= -0.9399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0739 YY= -3.9248 ZZ= -3.1491 XY= 1.3256 XZ= -1.1563 YZ= -0.9399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4919 YYY= 0.9135 ZZZ= 2.2058 XYY= -1.2001 XXY= -8.0792 XXZ= -2.5095 XZZ= -0.5557 YZZ= -0.8118 YYZ= 0.2855 XYZ= 0.8242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8884 YYYY= -309.0888 ZZZZ= -183.3588 XXXY= 28.0672 XXXZ= 3.7161 YYYX= 9.8446 YYYZ= 1.4523 ZZZX= -3.3935 ZZZY= -0.4821 XXYY= -111.3020 XXZZ= -101.0187 YYZZ= -84.9949 XXYZ= 0.0605 YYXZ= -1.9240 ZZXY= 1.5760 N-N= 3.387788283459D+02 E-N=-1.388816507104D+03 KE= 3.084226577124D+02 Exact polarizability: 97.327 1.801 78.979 -5.999 0.580 79.872 Approx polarizability: 105.295 3.964 87.430 -8.700 1.955 93.072 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 --- -271.5245 -37.4480 -0.0008 -0.0008 -0.0008 12.7486 Low frequencies --- 21.2897 124.1514 136.4260 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 111.4929233 13.1960336 38.1397938 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 -- -271.5040 123.4960 136.0588 Red. masses -- 4.5033 1.0417 1.0947 Frc consts -- 0.1956 0.0094 0.0119 IR Inten -- 210.6934 2.7537 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.05 0.02 0.02 0.01 -0.00 -0.01 0.03 -0.00 2 6 -0.12 -0.00 0.20 -0.01 0.00 -0.02 0.00 0.01 0.01 3 6 -0.05 -0.05 -0.30 -0.00 -0.00 -0.02 0.00 0.01 0.01 4 6 -0.07 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 5 1 -0.16 0.11 0.00 0.01 0.06 0.01 -0.06 -0.08 -0.00 6 1 -0.03 -0.02 0.06 -0.03 -0.07 -0.02 0.01 0.03 0.04 7 1 0.01 -0.04 0.05 -0.06 -0.01 0.10 0.01 -0.00 -0.09 8 1 0.35 0.15 0.14 -0.12 -0.26 0.02 0.18 0.39 -0.02 9 1 0.15 0.04 -0.04 0.29 0.03 -0.00 -0.36 0.01 -0.03 10 1 0.38 -0.12 -0.22 -0.17 0.26 -0.04 0.24 -0.29 0.06 11 6 -0.04 -0.01 0.12 -0.00 0.01 -0.02 -0.03 -0.02 -0.04 12 1 -0.09 0.01 0.24 0.04 0.05 -0.13 0.11 0.04 -0.36 13 1 0.01 -0.05 0.08 0.05 0.03 0.09 0.07 0.06 0.26 14 1 0.06 0.06 0.14 -0.11 -0.07 -0.02 -0.39 -0.22 -0.06 15 6 -0.05 0.00 0.03 0.01 0.00 0.01 0.02 -0.00 0.05 16 1 -0.08 0.05 0.05 -0.29 0.14 0.35 -0.07 0.02 0.16 17 1 -0.07 -0.07 0.03 0.44 -0.17 0.20 0.17 -0.05 0.11 18 1 -0.03 0.03 -0.02 -0.06 0.01 -0.40 0.01 0.00 -0.07 19 8 -0.05 0.00 -0.07 0.01 -0.01 0.01 0.02 0.00 -0.01 20 1 -0.08 0.03 -0.34 0.01 -0.02 0.01 0.02 -0.00 -0.05 4 5 6 A A A Frequencies -- 172.2752 203.8260 214.9660 Red. masses -- 2.0446 1.1586 1.2413 Frc consts -- 0.0358 0.0284 0.0338 IR Inten -- 2.9713 18.2588 4.4331 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 -0.03 -0.00 -0.03 0.03 -0.01 0.01 2 6 -0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.01 -0.02 -0.00 3 6 -0.01 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.03 4 6 -0.01 -0.05 -0.11 -0.04 0.00 0.06 0.05 0.02 -0.06 5 1 -0.16 -0.32 -0.07 -0.25 -0.13 0.10 0.44 0.26 -0.13 6 1 0.05 0.14 0.06 0.06 0.10 0.27 -0.10 -0.18 -0.43 7 1 0.11 -0.02 -0.43 0.05 0.01 -0.13 -0.11 -0.01 0.31 8 1 0.01 -0.00 -0.01 0.09 0.21 -0.06 0.15 0.18 -0.04 9 1 0.14 0.09 -0.08 -0.23 -0.02 -0.03 -0.16 -0.03 0.02 10 1 -0.01 0.17 0.00 0.13 -0.19 0.03 0.18 -0.20 0.08 11 6 -0.01 0.00 -0.14 0.02 0.00 0.03 0.02 0.01 -0.04 12 1 -0.06 -0.10 -0.01 -0.12 -0.07 0.35 -0.04 -0.04 0.09 13 1 -0.06 -0.08 -0.39 -0.11 -0.06 -0.25 -0.02 -0.05 -0.22 14 1 0.10 0.25 -0.17 0.37 0.18 0.05 0.16 0.17 -0.05 15 6 0.01 0.01 0.17 0.04 -0.01 -0.03 -0.04 0.00 0.00 16 1 -0.01 -0.12 0.21 -0.13 0.06 0.16 -0.14 0.08 0.11 17 1 0.04 0.16 0.19 0.29 -0.12 0.08 0.10 -0.04 0.06 18 1 0.03 0.00 0.30 0.01 -0.00 -0.28 -0.09 -0.02 -0.14 19 8 -0.02 -0.02 0.12 -0.01 0.01 -0.02 -0.05 -0.00 0.06 20 1 -0.03 0.02 0.04 -0.01 0.01 0.02 -0.05 0.03 0.07 7 8 9 A A A Frequencies -- 281.6121 344.0354 367.6365 Red. masses -- 2.0015 2.5701 2.0193 Frc consts -- 0.0935 0.1792 0.1608 IR Inten -- 1.1701 0.9645 42.8751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.03 -0.05 0.16 -0.10 -0.07 0.09 0.17 2 6 0.01 0.02 -0.01 0.02 -0.10 -0.05 -0.01 -0.02 0.13 3 6 0.01 0.02 -0.01 0.00 -0.07 -0.05 0.02 -0.04 -0.00 4 6 -0.12 -0.06 0.07 0.03 0.04 0.12 0.08 0.00 0.02 5 1 0.06 0.19 0.02 -0.04 0.26 0.12 0.02 -0.02 0.03 6 1 -0.16 -0.39 -0.11 0.06 -0.02 0.16 0.09 0.12 0.08 7 1 -0.35 -0.05 0.39 0.07 -0.02 0.30 0.20 -0.02 -0.04 8 1 -0.03 0.18 0.04 -0.06 0.27 0.04 -0.13 0.11 0.31 9 1 -0.03 0.16 -0.13 -0.08 0.21 -0.32 -0.12 0.11 0.04 10 1 -0.03 0.17 0.02 -0.06 0.22 -0.01 -0.16 0.11 0.01 11 6 -0.10 -0.06 -0.03 0.19 0.01 -0.02 -0.01 -0.01 -0.10 12 1 -0.13 -0.21 0.10 0.19 0.20 -0.09 0.01 -0.11 -0.11 13 1 -0.24 -0.05 -0.19 0.37 -0.05 0.09 0.02 -0.11 -0.29 14 1 0.01 0.06 -0.03 0.15 -0.06 -0.01 -0.06 0.26 -0.15 15 6 0.10 -0.03 0.04 -0.06 -0.06 0.07 -0.05 -0.02 -0.07 16 1 0.16 -0.15 -0.02 -0.04 -0.10 0.05 -0.05 0.14 -0.09 17 1 0.02 0.02 0.00 -0.10 0.11 0.06 -0.06 -0.20 -0.08 18 1 0.16 0.01 0.15 -0.09 -0.10 0.20 -0.06 -0.01 -0.24 19 8 0.11 -0.01 -0.04 -0.11 -0.04 -0.03 0.05 -0.02 -0.04 20 1 0.12 -0.11 -0.02 -0.11 0.05 -0.01 0.00 0.04 -0.54 10 11 12 A A A Frequencies -- 386.7457 411.1696 433.1663 Red. masses -- 1.7778 1.8428 2.5504 Frc consts -- 0.1567 0.1836 0.2819 IR Inten -- 80.4589 82.9654 24.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 0.00 0.02 0.10 0.05 0.04 0.09 2 6 0.01 -0.03 0.00 -0.04 -0.01 0.09 0.10 -0.05 -0.03 3 6 0.02 -0.01 0.04 -0.05 0.00 0.02 0.08 0.05 0.10 4 6 0.09 0.04 0.01 -0.06 -0.03 -0.05 -0.07 -0.13 -0.04 5 1 0.05 -0.03 0.02 0.01 -0.13 -0.05 -0.02 -0.35 -0.02 6 1 0.08 0.15 0.04 -0.08 -0.03 -0.10 -0.04 -0.33 -0.05 7 1 0.17 0.02 -0.07 -0.09 -0.00 -0.10 -0.37 0.00 -0.17 8 1 0.05 0.07 -0.01 0.00 0.02 0.10 0.06 0.00 0.04 9 1 0.08 0.07 -0.09 0.00 0.03 0.05 0.15 0.05 0.05 10 1 0.04 0.12 0.11 -0.00 0.04 0.12 0.03 0.11 0.16 11 6 -0.07 -0.08 0.01 0.07 0.08 -0.03 0.07 -0.10 0.01 12 1 -0.08 -0.18 0.05 0.09 0.19 -0.10 0.07 -0.14 0.01 13 1 -0.19 -0.04 -0.05 0.24 -0.02 -0.06 -0.00 -0.05 0.03 14 1 -0.04 -0.06 0.01 0.02 0.20 -0.06 0.07 -0.16 0.02 15 6 -0.14 0.04 0.02 0.08 -0.08 -0.02 -0.06 0.02 0.01 16 1 -0.19 0.16 0.07 0.13 -0.15 -0.06 -0.08 0.17 0.02 17 1 -0.10 0.11 0.05 0.05 -0.23 -0.04 -0.07 0.13 0.01 18 1 -0.27 -0.06 -0.01 0.21 0.02 -0.06 -0.24 -0.11 0.03 19 8 0.06 -0.01 -0.10 -0.05 0.03 -0.11 -0.09 0.15 -0.10 20 1 0.15 -0.25 0.69 0.03 -0.17 0.71 -0.11 0.33 -0.30 13 14 15 A A A Frequencies -- 509.4261 529.7690 532.2787 Red. masses -- 3.0302 3.1291 2.8933 Frc consts -- 0.4633 0.5174 0.4830 IR Inten -- 21.8572 17.5673 15.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.10 -0.05 -0.01 0.29 0.05 0.02 0.11 2 6 0.06 -0.08 0.16 0.04 0.01 -0.18 -0.09 -0.08 -0.14 3 6 0.04 0.12 -0.11 0.05 -0.02 -0.24 -0.09 0.07 0.06 4 6 -0.12 0.09 -0.03 -0.01 0.01 -0.02 -0.09 0.14 -0.06 5 1 -0.24 0.12 -0.01 -0.15 0.18 -0.02 -0.02 0.08 -0.07 6 1 -0.03 -0.10 0.08 0.05 -0.07 0.06 -0.13 0.23 -0.11 7 1 -0.26 0.13 -0.00 0.01 -0.02 0.09 -0.02 0.13 -0.11 8 1 -0.12 -0.08 0.01 -0.06 0.07 0.36 0.15 0.00 -0.12 9 1 -0.15 -0.10 0.06 -0.24 -0.01 0.21 0.15 0.03 0.13 10 1 -0.07 -0.18 -0.31 -0.15 -0.10 -0.11 0.11 0.03 0.25 11 6 0.10 -0.11 -0.04 0.01 -0.05 -0.02 0.05 -0.00 0.01 12 1 0.14 -0.14 -0.11 -0.03 -0.04 0.07 -0.04 0.26 0.10 13 1 0.18 -0.20 -0.13 -0.09 0.05 0.10 0.18 -0.03 0.10 14 1 -0.01 0.09 -0.09 0.13 -0.27 0.04 0.24 -0.13 0.06 15 6 -0.07 -0.06 -0.00 0.02 0.06 -0.02 -0.09 -0.16 0.03 16 1 -0.04 0.21 -0.07 -0.05 -0.06 0.08 -0.12 -0.28 0.08 17 1 -0.17 -0.15 -0.05 0.11 0.32 0.04 -0.01 -0.02 0.06 18 1 -0.21 -0.15 -0.12 -0.02 0.01 0.15 -0.06 -0.16 0.11 19 8 0.10 0.11 0.12 -0.02 -0.00 0.05 0.16 0.01 -0.01 20 1 0.12 -0.00 0.31 0.02 -0.02 0.42 0.14 -0.19 -0.40 16 17 18 A A A Frequencies -- 715.5982 871.3948 912.5494 Red. masses -- 3.4905 1.8537 1.2900 Frc consts -- 1.0531 0.8293 0.6329 IR Inten -- 4.5598 93.0982 8.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.02 -0.01 0.04 0.01 0.02 -0.01 2 6 0.08 0.01 0.06 0.12 -0.01 -0.01 -0.01 -0.06 -0.01 3 6 -0.10 -0.04 0.07 0.09 -0.01 -0.04 -0.01 0.00 0.02 4 6 -0.17 0.16 -0.06 -0.02 0.06 -0.07 0.00 0.00 0.01 5 1 -0.10 0.20 -0.08 -0.30 0.22 -0.04 0.03 -0.04 0.01 6 1 -0.22 0.34 -0.12 0.12 -0.12 0.16 -0.01 0.01 -0.02 7 1 -0.00 0.11 -0.05 -0.17 0.09 0.07 -0.02 0.02 -0.02 8 1 0.06 -0.01 -0.08 0.14 0.03 -0.26 -0.05 -0.07 0.02 9 1 0.12 0.02 0.01 0.18 0.01 0.01 -0.07 -0.02 0.17 10 1 0.06 0.07 0.27 0.09 0.05 0.39 -0.00 -0.06 -0.18 11 6 0.12 -0.16 -0.01 -0.05 0.13 0.07 -0.04 -0.00 0.09 12 1 0.16 -0.30 -0.04 0.07 -0.12 -0.10 0.07 0.07 -0.18 13 1 0.04 -0.14 -0.04 -0.21 0.14 -0.12 0.20 -0.24 -0.15 14 1 0.04 -0.12 -0.03 -0.29 0.28 -0.01 -0.22 0.41 -0.03 15 6 0.11 0.20 -0.01 -0.01 -0.09 0.03 0.05 0.00 -0.09 16 1 0.14 0.36 -0.05 0.02 0.09 -0.03 -0.17 -0.06 0.18 17 1 0.04 0.17 -0.05 -0.10 -0.07 -0.02 0.21 0.54 0.02 18 1 0.03 0.15 -0.06 -0.19 -0.23 -0.04 -0.14 -0.18 0.23 19 8 -0.06 -0.17 -0.04 -0.03 -0.08 -0.01 0.00 -0.00 -0.01 20 1 -0.06 -0.21 -0.12 -0.04 0.12 0.01 0.00 -0.05 -0.02 19 20 21 A A A Frequencies -- 939.2098 975.3219 1015.9760 Red. masses -- 1.4095 1.4419 1.3448 Frc consts -- 0.7326 0.8081 0.8179 IR Inten -- 14.2555 13.2544 5.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.01 0.03 0.12 -0.01 -0.01 0.02 0.01 2 6 0.04 -0.01 -0.01 0.03 0.03 -0.00 -0.01 -0.04 -0.00 3 6 0.05 -0.02 0.05 0.03 0.02 0.04 0.01 0.03 -0.01 4 6 -0.05 0.09 0.02 0.00 0.03 0.01 0.03 0.01 0.01 5 1 0.14 -0.16 0.01 0.04 -0.10 0.02 0.00 -0.08 0.02 6 1 -0.14 0.06 -0.15 -0.01 -0.04 -0.03 0.06 -0.11 0.02 7 1 -0.19 0.19 -0.20 -0.12 0.09 -0.07 -0.12 0.08 -0.04 8 1 -0.11 0.15 0.58 -0.11 -0.23 -0.08 0.00 -0.03 -0.07 9 1 -0.20 0.00 -0.44 -0.13 -0.03 0.62 0.02 0.01 0.10 10 1 -0.16 0.11 -0.24 0.05 -0.21 -0.51 0.02 -0.04 -0.04 11 6 -0.03 0.06 -0.01 0.03 0.02 -0.02 -0.10 -0.01 -0.05 12 1 -0.04 0.01 0.04 0.02 -0.15 0.06 -0.24 0.50 0.07 13 1 -0.12 0.13 0.04 -0.18 0.16 0.03 0.26 -0.11 0.14 14 1 0.00 -0.04 0.01 0.01 -0.14 0.00 0.25 -0.07 0.02 15 6 0.00 -0.04 -0.01 -0.04 -0.04 0.01 0.09 0.00 0.05 16 1 -0.02 0.02 0.02 -0.02 -0.10 -0.01 0.13 0.50 -0.05 17 1 -0.00 0.04 -0.00 -0.01 -0.11 0.02 -0.18 0.02 -0.07 18 1 -0.08 -0.11 0.02 0.00 -0.02 0.01 -0.24 -0.23 -0.12 19 8 -0.01 -0.04 -0.00 -0.03 -0.09 -0.03 -0.01 -0.04 -0.01 20 1 -0.01 0.04 -0.00 -0.04 -0.05 0.02 -0.01 -0.03 0.01 22 23 24 A A A Frequencies -- 1039.5226 1094.7293 1107.7931 Red. masses -- 1.3904 1.5883 1.5747 Frc consts -- 0.8852 1.1215 1.1386 IR Inten -- 11.0073 43.6337 41.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 0.00 0.02 -0.07 -0.01 -0.00 2 6 0.06 -0.00 -0.03 -0.01 0.01 -0.10 0.00 0.00 0.11 3 6 -0.04 -0.03 0.00 -0.03 0.04 -0.10 -0.04 0.01 -0.08 4 6 -0.09 -0.08 0.01 0.02 0.01 0.12 0.02 0.01 0.08 5 1 0.14 0.18 -0.05 0.39 -0.39 0.10 0.23 -0.26 0.07 6 1 -0.22 0.44 -0.11 -0.17 0.02 -0.25 -0.08 -0.04 -0.14 7 1 0.47 -0.29 0.10 -0.07 0.13 -0.27 -0.07 0.10 -0.17 8 1 -0.04 -0.04 0.05 0.07 0.02 -0.16 0.07 0.02 -0.25 9 1 -0.05 -0.01 0.10 0.03 0.01 -0.02 0.17 0.02 -0.03 10 1 -0.00 -0.03 -0.12 -0.01 0.01 0.03 0.06 -0.02 0.28 11 6 0.01 0.05 0.00 0.02 -0.02 0.08 0.04 0.05 -0.07 12 1 0.03 -0.09 0.00 0.16 -0.14 -0.16 -0.03 -0.15 0.16 13 1 -0.14 0.12 -0.01 0.04 -0.15 -0.18 -0.23 0.28 0.12 14 1 -0.06 -0.02 0.00 -0.22 0.25 -0.01 0.08 -0.28 0.01 15 6 0.05 -0.06 0.03 -0.00 0.01 0.07 0.04 -0.04 -0.08 16 1 0.05 0.31 -0.02 0.13 0.12 -0.11 -0.15 0.01 0.14 17 1 -0.13 0.04 -0.05 -0.17 -0.23 -0.02 0.13 0.32 -0.01 18 1 -0.24 -0.27 -0.06 0.02 0.06 -0.19 -0.15 -0.23 0.20 19 8 0.01 0.06 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 20 1 0.01 0.03 0.02 -0.00 -0.11 -0.02 -0.00 -0.13 -0.04 25 26 27 A A A Frequencies -- 1138.4908 1241.0100 1297.2063 Red. masses -- 1.5251 4.2106 2.0209 Frc consts -- 1.1647 3.8207 2.0036 IR Inten -- 136.7552 158.6024 43.3935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.03 -0.06 0.02 0.00 0.02 -0.00 2 6 0.04 0.03 0.04 -0.04 0.31 0.01 -0.16 0.11 -0.03 3 6 0.13 -0.01 -0.03 -0.05 0.32 0.01 -0.02 -0.19 0.03 4 6 -0.09 -0.00 0.04 0.06 -0.09 -0.02 0.03 0.05 -0.01 5 1 0.22 -0.00 -0.00 0.01 0.10 -0.02 -0.14 -0.04 0.02 6 1 -0.24 0.30 -0.17 0.13 -0.00 0.15 0.02 -0.03 -0.03 7 1 0.15 -0.04 -0.10 0.14 -0.16 0.15 -0.24 0.14 -0.02 8 1 0.04 -0.01 -0.18 0.04 0.13 0.18 -0.01 -0.10 -0.11 9 1 0.09 0.01 0.06 -0.06 -0.00 -0.28 -0.09 0.00 0.02 10 1 0.04 -0.03 0.11 -0.11 0.14 -0.00 0.01 -0.00 -0.00 11 6 -0.06 -0.04 -0.02 0.06 -0.11 0.01 0.05 -0.02 0.01 12 1 -0.12 0.25 0.01 0.11 -0.14 -0.07 0.10 -0.27 -0.01 13 1 0.21 -0.14 0.08 0.20 -0.18 0.02 0.05 -0.07 -0.07 14 1 0.13 0.05 0.00 0.09 0.05 -0.01 -0.04 -0.10 0.01 15 6 -0.06 -0.00 -0.03 0.00 -0.13 -0.02 0.07 -0.03 0.01 16 1 -0.07 -0.23 0.02 -0.13 -0.02 0.12 -0.03 0.14 0.10 17 1 0.10 -0.04 0.04 -0.08 0.11 -0.04 -0.18 0.07 -0.09 18 1 0.10 0.10 0.08 -0.29 -0.38 0.06 -0.18 -0.21 -0.06 19 8 0.01 -0.05 -0.01 -0.04 -0.16 -0.02 0.06 0.03 -0.00 20 1 -0.01 0.59 0.14 -0.06 0.15 0.04 0.04 0.70 0.16 28 29 30 A A A Frequencies -- 1328.8955 1346.2945 1416.1887 Red. masses -- 1.7963 1.3352 1.2236 Frc consts -- 1.8690 1.4259 1.4459 IR Inten -- 54.9662 28.1107 32.5015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.07 0.01 -0.01 -0.08 0.00 0.00 0.00 2 6 0.10 0.16 -0.01 -0.04 -0.09 -0.02 -0.00 0.04 -0.00 3 6 -0.00 -0.13 -0.03 -0.04 0.07 -0.03 -0.01 -0.03 0.00 4 6 0.00 0.02 0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 5 1 -0.04 -0.02 0.01 0.06 -0.10 0.01 -0.05 -0.03 0.01 6 1 -0.03 -0.01 -0.06 0.04 -0.07 0.04 -0.01 -0.02 -0.04 7 1 -0.06 0.06 -0.06 0.06 -0.03 0.05 -0.02 0.01 0.01 8 1 -0.14 0.04 0.32 -0.18 0.11 0.49 0.01 -0.01 -0.02 9 1 -0.08 -0.10 0.42 -0.04 -0.12 0.46 -0.02 -0.00 -0.00 10 1 0.09 0.14 0.41 0.10 0.15 0.44 -0.01 0.01 -0.02 11 6 -0.04 -0.05 -0.00 0.03 0.02 0.00 0.05 -0.08 -0.03 12 1 -0.01 0.06 -0.10 -0.01 0.00 0.06 -0.13 0.19 0.24 13 1 0.19 -0.13 0.10 -0.11 0.07 -0.05 -0.15 0.19 0.31 14 1 0.19 0.10 0.01 -0.11 -0.03 -0.02 -0.22 0.40 -0.14 15 6 -0.02 -0.04 -0.00 0.01 0.02 0.00 -0.05 -0.07 0.03 16 1 -0.02 -0.17 0.01 0.02 0.07 -0.01 0.22 0.20 -0.30 17 1 0.01 -0.11 0.00 -0.01 0.02 -0.00 0.24 0.37 0.16 18 1 -0.13 -0.14 0.04 0.05 0.06 -0.02 0.14 0.10 -0.18 19 8 -0.02 0.06 0.02 0.02 -0.04 -0.01 0.00 0.01 0.00 20 1 -0.01 -0.43 -0.11 0.01 0.38 0.06 0.00 0.04 0.01 31 32 33 A A A Frequencies -- 1427.3599 1443.8588 1457.6801 Red. masses -- 1.1798 1.2404 1.0667 Frc consts -- 1.4162 1.5235 1.3355 IR Inten -- 28.8620 5.2787 3.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.05 0.02 -0.01 2 6 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 3 6 0.02 0.00 0.00 -0.03 0.03 -0.00 0.00 0.01 0.00 4 6 0.01 -0.01 0.01 0.09 -0.09 0.05 0.03 -0.03 0.01 5 1 -0.03 0.09 0.00 -0.38 0.41 0.06 -0.11 0.14 0.01 6 1 -0.02 0.07 -0.03 -0.19 0.32 -0.34 -0.06 0.14 -0.09 7 1 -0.05 0.02 -0.05 -0.36 0.14 -0.28 -0.14 0.05 -0.08 8 1 0.03 0.00 -0.04 0.01 -0.04 -0.03 -0.17 0.02 0.31 9 1 -0.05 -0.01 0.01 -0.17 -0.03 0.03 0.50 0.08 -0.10 10 1 -0.04 0.05 -0.00 -0.05 0.12 0.04 0.27 -0.45 -0.03 11 6 0.05 -0.06 -0.02 0.00 0.02 0.00 -0.01 -0.00 0.00 12 1 -0.13 0.24 0.25 -0.02 0.02 0.03 0.04 -0.07 -0.08 13 1 -0.19 0.18 0.22 0.02 -0.04 -0.09 -0.01 0.05 0.10 14 1 -0.28 0.34 -0.13 -0.05 -0.10 0.01 0.10 0.09 0.00 15 6 0.06 0.06 -0.02 -0.02 0.02 -0.00 0.01 -0.00 0.02 16 1 -0.23 -0.21 0.33 0.11 0.01 -0.14 -0.03 -0.16 0.07 17 1 -0.32 -0.32 -0.19 0.20 -0.09 0.08 -0.19 0.18 -0.06 18 1 -0.14 -0.10 0.10 -0.06 -0.04 0.11 0.01 0.04 -0.28 19 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 1472.3486 1482.6563 1484.5393 Red. masses -- 1.0654 1.0618 1.0804 Frc consts -- 1.3608 1.3752 1.4028 IR Inten -- 21.9487 4.8567 7.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.03 -0.03 -0.00 0.01 0.04 0.01 2 6 0.01 -0.04 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 3 6 -0.03 0.01 -0.00 -0.03 -0.01 0.00 -0.05 0.00 -0.01 4 6 0.02 -0.00 0.01 0.02 0.01 -0.02 0.00 0.01 -0.00 5 1 -0.13 -0.03 0.03 -0.15 -0.26 0.03 0.03 -0.04 0.00 6 1 -0.05 0.00 -0.12 -0.04 0.12 -0.09 0.03 -0.08 0.03 7 1 -0.00 -0.00 0.03 -0.06 -0.03 0.28 0.04 -0.01 0.01 8 1 0.09 0.02 -0.13 0.16 0.43 0.06 -0.23 -0.39 0.09 9 1 -0.20 -0.04 0.06 0.42 -0.02 0.15 -0.08 0.08 -0.27 10 1 -0.13 0.20 -0.01 -0.12 -0.02 -0.26 0.26 -0.27 0.13 11 6 -0.04 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.03 0.02 12 1 0.20 -0.10 -0.42 0.03 -0.03 -0.05 0.08 0.14 -0.20 13 1 -0.19 0.22 0.30 -0.02 0.04 0.08 -0.20 0.09 0.02 14 1 0.51 0.27 0.04 0.06 0.10 -0.01 0.13 0.13 0.01 15 6 0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.01 0.01 -0.03 16 1 -0.08 -0.01 0.11 0.07 0.06 -0.10 0.00 0.22 -0.05 17 1 -0.16 0.11 -0.06 0.22 -0.28 0.07 0.20 -0.31 0.06 18 1 0.11 0.10 -0.12 -0.13 -0.12 0.29 -0.01 -0.05 0.41 19 8 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 20 1 0.00 0.09 0.01 0.00 0.08 0.02 0.01 0.11 0.02 37 38 39 A A A Frequencies -- 1492.2160 1500.0738 1512.6497 Red. masses -- 1.1476 1.0838 1.0625 Frc consts -- 1.5055 1.4369 1.4324 IR Inten -- 4.2400 26.3687 14.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 2 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 -0.00 0.01 0.02 3 6 0.05 -0.01 0.01 0.02 -0.02 0.01 0.00 -0.01 -0.02 4 6 -0.00 0.00 0.02 -0.04 -0.03 0.01 0.01 -0.02 -0.03 5 1 -0.13 0.15 0.01 0.45 0.44 -0.10 0.18 -0.14 -0.03 6 1 -0.06 -0.16 -0.16 0.18 -0.02 0.39 0.06 0.39 0.22 7 1 0.12 0.00 -0.18 -0.12 0.10 -0.41 -0.33 0.04 0.25 8 1 0.06 0.20 0.04 0.07 0.17 0.02 0.01 -0.02 -0.04 9 1 0.18 -0.02 0.11 0.12 -0.03 0.12 -0.05 -0.01 0.00 10 1 -0.05 0.01 -0.06 -0.06 0.04 -0.06 -0.01 0.04 0.02 11 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.03 -0.03 0.03 12 1 0.04 0.33 -0.14 0.07 -0.09 -0.11 0.06 0.42 -0.21 13 1 -0.26 -0.02 -0.29 -0.05 0.08 0.12 -0.36 0.03 -0.30 14 1 -0.03 -0.15 0.03 0.13 0.12 0.00 0.03 -0.14 0.04 15 6 -0.00 -0.07 -0.02 0.00 0.01 -0.00 0.00 0.01 0.01 16 1 -0.21 0.39 0.18 0.08 0.07 -0.10 0.07 -0.18 -0.06 17 1 -0.14 0.05 -0.06 0.13 -0.08 0.05 0.01 0.11 0.01 18 1 0.33 0.19 0.18 -0.07 -0.06 0.09 -0.09 -0.04 -0.17 19 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.01 -0.09 -0.02 0.00 -0.02 0.01 -0.00 -0.03 -0.01 40 41 42 A A A Frequencies -- 1529.4081 1607.4043 3046.2210 Red. masses -- 1.0710 2.7974 1.0514 Frc consts -- 1.4761 4.2584 5.7481 IR Inten -- 29.7198 40.1405 6.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 2 6 0.01 -0.00 -0.02 -0.25 -0.02 -0.01 0.00 -0.00 -0.00 3 6 0.01 0.00 -0.01 0.30 0.05 0.01 -0.00 -0.00 0.00 4 6 0.01 -0.03 -0.02 -0.03 0.00 -0.01 -0.00 0.00 -0.00 5 1 0.14 -0.09 -0.03 -0.21 -0.11 0.03 0.00 0.00 0.01 6 1 0.04 0.42 0.19 -0.17 0.20 -0.23 0.01 0.00 -0.00 7 1 -0.37 0.06 0.22 0.10 -0.09 0.20 -0.00 -0.01 -0.00 8 1 -0.03 -0.04 0.00 -0.10 -0.13 0.04 0.00 -0.00 0.00 9 1 -0.04 -0.00 0.00 -0.10 -0.01 0.02 -0.00 0.00 0.00 10 1 0.02 0.01 0.05 0.10 0.01 0.26 -0.00 -0.00 0.00 11 6 -0.02 0.02 -0.01 0.03 -0.01 0.00 0.02 -0.02 -0.05 12 1 -0.04 -0.23 0.13 0.11 -0.21 -0.10 -0.24 -0.04 -0.13 13 1 0.21 -0.04 0.14 -0.07 0.09 0.10 0.10 0.17 -0.09 14 1 -0.03 0.06 -0.02 0.10 0.07 0.01 -0.12 0.14 0.79 15 6 -0.01 -0.05 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.02 16 1 -0.19 0.36 0.16 0.16 0.12 -0.16 0.12 0.01 0.12 17 1 -0.12 -0.02 -0.06 0.17 -0.02 0.07 0.17 0.02 -0.38 18 1 0.34 0.21 0.20 -0.17 -0.14 0.06 -0.08 0.10 0.02 19 8 -0.00 0.00 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.08 -0.01 -0.02 -0.46 -0.11 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3058.0401 3081.3256 3099.2662 Red. masses -- 1.0492 1.0384 1.0289 Frc consts -- 5.7808 5.8089 5.8229 IR Inten -- 3.6478 5.9517 2.8154 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 0.01 -0.04 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.05 0.02 -0.02 0.00 0.00 0.00 5 1 -0.00 -0.00 -0.02 0.08 0.06 0.63 -0.00 -0.00 -0.01 6 1 -0.02 -0.00 0.01 0.58 0.10 -0.31 0.00 0.00 -0.00 7 1 0.01 0.02 0.01 -0.13 -0.35 -0.08 -0.00 -0.00 -0.00 8 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.52 -0.24 0.23 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.46 0.09 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.50 -0.33 0.19 11 6 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.13 -0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.06 0.10 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.06 0.07 0.41 -0.00 0.00 0.00 0.00 -0.00 -0.01 15 6 0.03 0.02 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.26 -0.02 -0.23 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 17 1 -0.31 -0.03 0.71 -0.02 -0.00 0.04 0.01 0.00 -0.02 18 1 0.16 -0.19 -0.03 -0.01 0.02 0.00 0.01 -0.01 -0.00 19 8 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 46 47 48 A A A Frequencies -- 3126.9681 3140.4191 3148.9803 Red. masses -- 1.0891 1.0827 1.1038 Frc consts -- 6.2743 6.2911 6.4489 IR Inten -- 2.1395 7.7305 6.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 -0.08 5 1 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.10 0.07 0.69 6 1 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.62 -0.10 0.31 7 1 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.06 -0.03 8 1 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 11 6 0.01 -0.00 0.01 -0.04 0.02 -0.07 0.00 -0.00 0.00 12 1 -0.14 -0.03 -0.07 0.70 0.13 0.33 -0.01 -0.00 -0.00 13 1 0.04 0.06 -0.03 -0.21 -0.38 0.16 0.00 0.01 -0.00 14 1 0.01 -0.01 -0.05 -0.06 0.07 0.36 0.00 -0.00 -0.00 15 6 -0.03 -0.02 -0.08 -0.00 -0.00 -0.02 0.00 -0.00 0.00 16 1 0.64 0.05 0.54 0.12 0.01 0.10 -0.00 -0.00 -0.00 17 1 -0.18 -0.02 0.38 -0.04 -0.00 0.08 0.00 -0.00 -0.00 18 1 -0.16 0.20 0.01 -0.03 0.04 0.00 -0.00 0.00 0.00 19 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3184.5220 3186.4287 3200.0193 Red. masses -- 1.1034 1.1029 1.1049 Frc consts -- 6.5931 6.5979 6.6661 IR Inten -- 5.7601 1.9672 0.8840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.00 -0.03 0.00 -0.00 0.01 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.02 0.01 -0.04 -0.06 -0.03 -0.00 -0.00 -0.00 5 1 -0.01 -0.01 -0.08 0.03 0.01 0.26 0.00 0.00 0.01 6 1 -0.06 -0.01 0.03 0.16 0.02 -0.09 0.01 0.00 -0.00 7 1 -0.09 -0.25 -0.06 0.24 0.70 0.16 0.01 0.02 0.01 8 1 0.56 -0.28 0.27 0.21 -0.10 0.10 -0.06 0.03 -0.03 9 1 -0.01 -0.06 -0.01 -0.00 -0.03 -0.01 0.00 -0.01 -0.00 10 1 0.48 0.35 -0.20 0.17 0.12 -0.07 -0.05 -0.04 0.02 11 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.07 -0.06 0.01 12 1 0.05 0.01 0.03 0.03 0.00 0.01 0.45 0.08 0.22 13 1 0.04 0.06 -0.03 0.01 0.01 -0.01 0.38 0.69 -0.32 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.05 15 6 0.01 -0.01 -0.00 -0.03 0.03 -0.00 0.00 -0.00 -0.00 16 1 -0.04 -0.00 -0.04 0.14 0.02 0.13 0.00 0.00 0.00 17 1 -0.01 -0.00 0.02 0.02 0.01 -0.05 -0.00 -0.00 0.01 18 1 -0.11 0.13 0.02 0.25 -0.32 -0.04 -0.02 0.03 0.00 19 8 -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 52 53 54 A A A Frequencies -- 3202.3537 3244.9578 3731.8659 Red. masses -- 1.0993 1.1112 1.0667 Frc consts -- 6.6420 6.8941 8.7526 IR Inten -- 10.9954 3.4472 136.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.01 0.01 0.13 0.00 0.00 0.01 0.00 -0.00 0.00 6 1 0.08 0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.15 0.43 0.10 0.01 0.03 0.01 -0.00 0.00 -0.00 8 1 0.01 -0.00 0.00 -0.23 0.10 -0.10 -0.00 0.00 0.00 9 1 0.00 -0.05 -0.01 -0.07 0.86 0.18 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 0.30 0.19 -0.12 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.06 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.21 -0.02 -0.19 -0.01 -0.00 -0.01 0.00 -0.00 0.00 17 1 -0.03 -0.01 0.11 -0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.50 0.63 0.09 -0.03 0.04 0.01 -0.00 -0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.01 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.99 0.05 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 577.574709 764.954126 947.908558 X 0.998165 -0.060217 -0.006320 Y 0.060039 0.997875 -0.025317 Z 0.007832 0.024891 0.999660 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14996 0.11323 0.09137 Rotational constants (GHZ): 3.12469 2.35928 1.90392 1 imaginary frequencies ignored. Zero-point vibrational energy 472215.1 (Joules/Mol) 112.86213 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.68 195.76 247.87 293.26 309.29 (Kelvin) 405.18 494.99 528.95 556.44 591.58 623.23 732.95 762.22 765.83 1029.59 1253.74 1312.96 1351.31 1403.27 1461.76 1495.64 1575.07 1593.87 1638.03 1785.54 1866.39 1911.98 1937.02 2037.58 2053.65 2077.39 2097.28 2118.38 2133.21 2135.92 2146.97 2158.27 2176.37 2200.48 2312.70 4382.83 4399.84 4433.34 4459.15 4499.01 4518.36 4530.68 4581.82 4584.56 4604.11 4607.47 4668.77 5369.32 Zero-point correction= 0.179857 (Hartree/Particle) Thermal correction to Energy= 0.188972 Thermal correction to Enthalpy= 0.189916 Thermal correction to Gibbs Free Energy= 0.147394 Sum of electronic and zero-point Energies= -311.293879 Sum of electronic and thermal Energies= -311.284764 Sum of electronic and thermal Enthalpies= -311.283820 Sum of electronic and thermal Free Energies= -311.326342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.582 33.835 89.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.529 Vibrational 116.804 27.873 22.216 Vibration 1 0.610 1.929 3.045 Vibration 2 0.614 1.917 2.859 Vibration 3 0.626 1.877 2.411 Vibration 4 0.639 1.834 2.098 Vibration 5 0.645 1.818 2.001 Vibration 6 0.681 1.708 1.524 Vibration 7 0.723 1.587 1.193 Vibration 8 0.740 1.539 1.090 Vibration 9 0.755 1.498 1.013 Vibration 10 0.775 1.446 0.922 Vibration 11 0.794 1.398 0.848 Vibration 12 0.865 1.229 0.635 Vibration 13 0.885 1.184 0.588 Vibration 14 0.887 1.179 0.582 Q Log10(Q) Ln(Q) Total Bot 0.159732D-67 -67.796609 -156.107462 Total V=0 0.854884D+15 14.931907 34.381987 Vib (Bot) 0.172576D-80 -80.763019 -185.963723 Vib (Bot) 1 0.165341D+01 0.218381 0.502840 Vib (Bot) 2 0.149603D+01 0.174942 0.402818 Vib (Bot) 3 0.116892D+01 0.067783 0.156077 Vib (Bot) 4 0.976818D+00 -0.010186 -0.023455 Vib (Bot) 5 0.922084D+00 -0.035230 -0.081119 Vib (Bot) 6 0.682136D+00 -0.166129 -0.382527 Vib (Bot) 7 0.538344D+00 -0.268940 -0.619258 Vib (Bot) 8 0.496011D+00 -0.304508 -0.701156 Vib (Bot) 9 0.465287D+00 -0.332279 -0.765100 Vib (Bot) 10 0.429913D+00 -0.366620 -0.844173 Vib (Bot) 11 0.401248D+00 -0.396587 -0.913175 Vib (Bot) 12 0.319915D+00 -0.494966 -1.139701 Vib (Bot) 13 0.301949D+00 -0.520067 -1.197498 Vib (Bot) 14 0.299822D+00 -0.523136 -1.204565 Vib (V=0) 0.923629D+02 1.965498 4.525726 Vib (V=0) 1 0.222736D+01 0.347790 0.800816 Vib (V=0) 2 0.207738D+01 0.317515 0.731106 Vib (V=0) 3 0.177136D+01 0.248308 0.571750 Vib (V=0) 4 0.159735D+01 0.203400 0.468345 Vib (V=0) 5 0.154892D+01 0.190030 0.437559 Vib (V=0) 6 0.134576D+01 0.128967 0.296959 Vib (V=0) 7 0.123472D+01 0.091569 0.210844 Vib (V=0) 8 0.120429D+01 0.080732 0.185892 Vib (V=0) 9 0.118300D+01 0.072986 0.168056 Vib (V=0) 10 0.115941D+01 0.064238 0.147913 Vib (V=0) 11 0.114109D+01 0.057321 0.131987 Vib (V=0) 12 0.109359D+01 0.038853 0.089463 Vib (V=0) 13 0.108410D+01 0.035069 0.080750 Vib (V=0) 14 0.108300D+01 0.034630 0.079738 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.399539D+08 7.601559 17.503236 Rotational 0.231660D+06 5.364851 12.353025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011469 0.000008246 -0.000013723 2 6 -0.000003796 -0.000003210 0.000000925 3 6 0.000012178 -0.000012580 -0.000002724 4 6 -0.000001203 0.000004587 0.000003228 5 1 -0.000000209 0.000000342 0.000001981 6 1 -0.000000313 0.000006109 0.000001799 7 1 0.000000705 -0.000000045 0.000003891 8 1 0.000003053 0.000001092 0.000000521 9 1 0.000001507 0.000002978 0.000003991 10 1 0.000002137 0.000002744 0.000002015 11 6 -0.000001879 -0.000001608 -0.000005446 12 1 0.000000773 -0.000003389 -0.000003138 13 1 0.000002697 -0.000001289 -0.000004881 14 1 0.000000710 -0.000005759 -0.000003150 15 6 -0.000003105 -0.000002317 0.000001468 16 1 -0.000000704 -0.000003016 0.000003218 17 1 -0.000001378 -0.000003854 0.000003073 18 1 -0.000003219 -0.000002996 0.000007041 19 8 0.000004085 0.000012780 0.000007136 20 1 -0.000000571 0.000001185 -0.000007226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013723 RMS 0.000004875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010194 RMS 0.000002486 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01317 0.00085 0.00126 0.00215 0.00281 Eigenvalues --- 0.00567 0.02299 0.02834 0.03667 0.04415 Eigenvalues --- 0.04767 0.04842 0.05131 0.05226 0.05605 Eigenvalues --- 0.05784 0.06015 0.08082 0.09389 0.10438 Eigenvalues --- 0.12257 0.12670 0.12853 0.13083 0.13378 Eigenvalues --- 0.14660 0.14857 0.15025 0.15914 0.16483 Eigenvalues --- 0.16828 0.17139 0.18194 0.20445 0.21766 Eigenvalues --- 0.24573 0.30064 0.33105 0.33473 0.34062 Eigenvalues --- 0.34122 0.34393 0.34804 0.34993 0.35137 Eigenvalues --- 0.35364 0.35616 0.35737 0.36063 0.36563 Eigenvalues --- 0.37392 0.41867 0.47739 0.50165 Eigenvectors required to have negative eigenvalues: R1 D14 A10 D33 D31 1 0.37344 -0.34587 -0.32000 0.25691 0.23539 D32 D37 A3 D11 D39 1 0.22602 0.19155 -0.19007 -0.17860 0.16106 Angle between quadratic step and forces= 75.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018029 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30936 0.00001 0.00000 -0.00006 -0.00006 3.30931 R2 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R3 2.05341 -0.00000 0.00000 -0.00000 -0.00000 2.05341 R4 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06205 R5 2.68764 0.00001 0.00000 0.00005 0.00005 2.68769 R6 2.82186 -0.00000 0.00000 -0.00002 -0.00002 2.82184 R7 2.81833 0.00000 0.00000 -0.00001 -0.00001 2.81832 R8 2.86679 0.00000 0.00000 0.00002 0.00002 2.86681 R9 2.59571 -0.00001 0.00000 0.00000 0.00000 2.59571 R10 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06756 R11 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R12 2.05822 -0.00000 0.00000 -0.00001 -0.00001 2.05821 R13 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 R14 2.05832 -0.00000 0.00000 0.00000 0.00000 2.05832 R15 2.07955 0.00000 0.00000 0.00000 0.00000 2.07956 R16 2.06701 -0.00000 0.00000 -0.00001 -0.00001 2.06701 R17 2.07762 0.00000 0.00000 0.00001 0.00001 2.07763 R18 2.05682 -0.00000 0.00000 -0.00001 -0.00001 2.05681 R19 1.83750 0.00000 0.00000 0.00001 0.00001 1.83751 A1 2.09286 -0.00000 0.00000 -0.00002 -0.00002 2.09284 A2 1.90290 -0.00000 0.00000 -0.00009 -0.00009 1.90281 A3 1.66149 -0.00000 0.00000 0.00008 0.00008 1.66156 A4 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A5 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A6 1.97041 0.00000 0.00000 0.00005 0.00005 1.97047 A7 2.08783 -0.00000 0.00000 -0.00000 -0.00000 2.08783 A8 2.14578 0.00001 0.00000 0.00001 0.00001 2.14579 A9 2.04494 -0.00001 0.00000 -0.00000 -0.00000 2.04494 A10 1.38341 -0.00000 0.00000 0.00009 0.00009 1.38351 A11 1.89182 0.00000 0.00000 -0.00001 -0.00001 1.89181 A12 1.92618 0.00000 0.00000 0.00010 0.00010 1.92627 A13 2.16773 0.00000 0.00000 -0.00002 -0.00002 2.16771 A14 1.98147 -0.00000 0.00000 -0.00003 -0.00003 1.98144 A15 1.99717 -0.00000 0.00000 -0.00004 -0.00004 1.99713 A16 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A17 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A18 1.97842 0.00000 0.00000 0.00001 0.00001 1.97843 A19 1.89608 -0.00000 0.00000 -0.00001 -0.00001 1.89607 A20 1.90099 -0.00000 0.00000 0.00001 0.00001 1.90100 A21 1.88763 -0.00000 0.00000 -0.00001 -0.00001 1.88762 A22 1.95001 -0.00000 0.00000 0.00000 0.00000 1.95001 A23 1.97057 -0.00000 0.00000 -0.00001 -0.00001 1.97056 A24 1.84334 0.00000 0.00000 0.00001 0.00001 1.84335 A25 1.94011 0.00000 0.00000 0.00002 0.00002 1.94014 A26 1.88195 -0.00000 0.00000 -0.00001 -0.00001 1.88194 A27 1.87126 -0.00000 0.00000 -0.00002 -0.00002 1.87125 A28 1.93419 0.00000 0.00000 0.00002 0.00002 1.93422 A29 1.85086 0.00000 0.00000 -0.00002 -0.00002 1.85084 A30 1.99988 0.00000 0.00000 0.00002 0.00002 1.99989 A31 1.86364 -0.00000 0.00000 -0.00001 -0.00001 1.86363 A32 1.92030 -0.00000 0.00000 0.00001 0.00001 1.92031 A33 1.88818 -0.00000 0.00000 -0.00003 -0.00003 1.88815 A34 1.91252 0.00000 0.00000 0.00001 0.00001 1.91252 D1 -0.65074 0.00000 0.00000 0.00035 0.00035 -0.65039 D2 -2.79183 -0.00000 0.00000 0.00035 0.00035 -2.79148 D3 1.29159 -0.00000 0.00000 0.00035 0.00035 1.29194 D4 1.61915 0.00000 0.00000 0.00024 0.00024 1.61939 D5 -0.52194 -0.00000 0.00000 0.00024 0.00024 -0.52170 D6 -2.72170 0.00000 0.00000 0.00024 0.00024 -2.72146 D7 -2.63249 0.00000 0.00000 0.00031 0.00031 -2.63218 D8 1.50960 0.00000 0.00000 0.00031 0.00031 1.50991 D9 -0.69016 0.00000 0.00000 0.00030 0.00030 -0.68985 D10 1.72960 -0.00000 0.00000 -0.00008 -0.00008 1.72951 D11 -2.72034 -0.00000 0.00000 -0.00003 -0.00003 -2.72037 D12 -0.14978 -0.00000 0.00000 -0.00023 -0.00023 -0.15000 D13 -1.51831 -0.00000 0.00000 -0.00001 -0.00001 -1.51832 D14 0.31494 -0.00000 0.00000 0.00004 0.00004 0.31498 D15 2.88550 -0.00000 0.00000 -0.00015 -0.00015 2.88535 D16 -2.63831 0.00000 0.00000 0.00008 0.00008 -2.63823 D17 -0.43618 0.00000 0.00000 0.00011 0.00011 -0.43607 D18 1.60330 0.00000 0.00000 0.00009 0.00009 1.60339 D19 0.60354 -0.00000 0.00000 0.00001 0.00001 0.60355 D20 2.80568 -0.00000 0.00000 0.00004 0.00004 2.80571 D21 -1.43803 -0.00000 0.00000 0.00002 0.00002 -1.43801 D22 2.34519 0.00000 0.00000 0.00028 0.00028 2.34547 D23 -1.92188 0.00000 0.00000 0.00027 0.00027 -1.92161 D24 0.15952 -0.00000 0.00000 0.00023 0.00023 0.15974 D25 -0.90027 0.00000 0.00000 0.00035 0.00035 -0.89992 D26 1.11585 0.00000 0.00000 0.00034 0.00034 1.11618 D27 -3.08594 -0.00000 0.00000 0.00030 0.00030 -3.08565 D28 3.05087 -0.00000 0.00000 0.00020 0.00020 3.05107 D29 -1.16866 -0.00000 0.00000 0.00019 0.00019 -1.16848 D30 0.94154 -0.00000 0.00000 0.00018 0.00018 0.94172 D31 1.49144 0.00000 0.00000 0.00010 0.00010 1.49153 D32 -2.72809 0.00000 0.00000 0.00008 0.00008 -2.72801 D33 -0.61789 0.00000 0.00000 0.00008 0.00008 -0.61782 D34 -1.07462 0.00000 0.00000 0.00029 0.00029 -1.07433 D35 0.98904 0.00000 0.00000 0.00027 0.00027 0.98931 D36 3.09924 0.00000 0.00000 0.00027 0.00027 3.09951 D37 1.56918 -0.00000 0.00000 -0.00069 -0.00069 1.56849 D38 3.08483 -0.00000 0.00000 -0.00055 -0.00055 3.08427 D39 -0.56999 -0.00000 0.00000 -0.00072 -0.00072 -0.57070 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.357471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.7512 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4222 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4933 -DE/DX = 0.0 ! ! R7 R(2,15) 1.4914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.517 -DE/DX = 0.0 ! ! R9 R(3,19) 1.3736 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0919 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1005 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0884 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9724 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9122 -DE/DX = 0.0 ! ! A2 A(3,1,9) 109.0283 -DE/DX = 0.0 ! ! A3 A(3,1,10) 95.1962 -DE/DX = 0.0 ! ! A4 A(8,1,9) 111.3915 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4386 -DE/DX = 0.0 ! ! A6 A(9,1,10) 112.8964 -DE/DX = 0.0 ! ! A7 A(3,2,11) 119.6239 -DE/DX = 0.0 ! ! A8 A(3,2,15) 122.944 -DE/DX = 0.0 ! ! A9 A(11,2,15) 117.1665 -DE/DX = 0.0 ! ! A10 A(1,3,2) 79.2638 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.3933 -DE/DX = 0.0 ! ! A12 A(1,3,19) 110.3619 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.202 -DE/DX = 0.0 ! ! A14 A(2,3,19) 113.5298 -DE/DX = 0.0 ! ! A15 A(4,3,19) 114.4297 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.1189 -DE/DX = 0.0 ! ! A17 A(3,4,6) 109.5652 -DE/DX = 0.0 ! ! A18 A(3,4,7) 113.355 -DE/DX = 0.0 ! ! A19 A(5,4,6) 108.6374 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.9185 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.1531 -DE/DX = 0.0 ! ! A22 A(2,11,12) 111.7274 -DE/DX = 0.0 ! ! A23 A(2,11,13) 112.9054 -DE/DX = 0.0 ! ! A24 A(2,11,14) 105.6156 -DE/DX = 0.0 ! ! A25 A(12,11,13) 111.1603 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8275 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.2154 -DE/DX = 0.0 ! ! A28 A(2,15,16) 110.8212 -DE/DX = 0.0 ! ! A29 A(2,15,17) 106.0467 -DE/DX = 0.0 ! ! A30 A(2,15,18) 114.5845 -DE/DX = 0.0 ! ! A31 A(16,15,17) 106.7784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.0249 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.1849 -DE/DX = 0.0 ! ! A34 A(3,19,20) 109.5791 -DE/DX = 0.0 ! ! D1 D(8,1,3,2) -37.2848 -DE/DX = 0.0 ! ! D2 D(8,1,3,4) -159.9603 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) 74.0029 -DE/DX = 0.0 ! ! D4 D(9,1,3,2) 92.7704 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) -29.905 -DE/DX = 0.0 ! ! D6 D(9,1,3,19) -155.9419 -DE/DX = 0.0 ! ! D7 D(10,1,3,2) -150.8308 -DE/DX = 0.0 ! ! D8 D(10,1,3,4) 86.4937 -DE/DX = 0.0 ! ! D9 D(10,1,3,19) -39.5431 -DE/DX = 0.0 ! ! D10 D(11,2,3,1) 99.0986 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -155.864 -DE/DX = 0.0 ! ! D12 D(11,2,3,19) -8.5816 -DE/DX = 0.0 ! ! D13 D(15,2,3,1) -86.9927 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 18.0447 -DE/DX = 0.0 ! ! D15 D(15,2,3,19) 165.3271 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) -151.1641 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -24.9911 -DE/DX = 0.0 ! ! D18 D(3,2,11,14) 91.8624 -DE/DX = 0.0 ! ! D19 D(15,2,11,12) 34.5804 -DE/DX = 0.0 ! ! D20 D(15,2,11,13) 160.7534 -DE/DX = 0.0 ! ! D21 D(15,2,11,14) -82.3931 -DE/DX = 0.0 ! ! D22 D(3,2,15,16) 134.3697 -DE/DX = 0.0 ! ! D23 D(3,2,15,17) -110.1156 -DE/DX = 0.0 ! ! D24 D(3,2,15,18) 9.1397 -DE/DX = 0.0 ! ! D25 D(11,2,15,16) -51.5815 -DE/DX = 0.0 ! ! D26 D(11,2,15,17) 63.9332 -DE/DX = 0.0 ! ! D27 D(11,2,15,18) -176.8115 -DE/DX = 0.0 ! ! D28 D(1,3,4,5) 174.8018 -DE/DX = 0.0 ! ! D29 D(1,3,4,6) -66.9594 -DE/DX = 0.0 ! ! D30 D(1,3,4,7) 53.9461 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 85.453 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) -156.3081 -DE/DX = 0.0 ! ! D33 D(2,3,4,7) -35.4027 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -61.571 -DE/DX = 0.0 ! ! D35 D(19,3,4,6) 56.6679 -DE/DX = 0.0 ! ! D36 D(19,3,4,7) 177.5733 -DE/DX = 0.0 ! ! D37 D(1,3,19,20) 89.9071 -DE/DX = 0.0 ! ! D38 D(2,3,19,20) 176.7475 -DE/DX = 0.0 ! ! D39 D(4,3,19,20) -32.6578 -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 0.658971D+00 0.167494D+01 0.558699D+01 x -0.194223D+00 -0.493666D+00 -0.164669D+01 y 0.486300D+00 0.123605D+01 0.412302D+01 z -0.400042D+00 -0.101680D+01 -0.339169D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.853927D+02 0.126539D+02 0.140794D+02 aniso 0.209708D+02 0.310756D+01 0.345763D+01 xx 0.873015D+02 0.129368D+02 0.143941D+02 yx -0.983033D+00 -0.145670D+00 -0.162080D+00 yy 0.785376D+02 0.116381D+02 0.129491D+02 zx -0.103763D+02 -0.153761D+01 -0.171082D+01 zy -0.638460D+00 -0.946101D-01 -0.105268D+00 zz 0.903389D+02 0.133868D+02 0.148949D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07258589 0.00079468 0.00908806 6 -1.12673501 -2.85249432 -2.35924294 6 1.42764897 -2.05629477 -2.10504824 6 3.43624383 -3.51763631 -0.67378837 1 4.24640071 -4.92205794 -1.95678204 1 4.93624949 -2.22714550 -0.07444682 1 2.71186409 -4.47851578 0.99601430 1 -1.93671067 0.76025449 -0.44240235 1 -0.03592035 -0.82654304 1.88809764 1 1.29032698 1.53110122 -0.22044275 6 -2.66497974 -1.93038622 -4.53786794 1 -4.67278980 -1.83948815 -4.07111077 1 -1.99472048 -0.13499331 -5.28885823 1 -2.42327270 -3.35270236 -6.03557840 6 -2.30467200 -4.78373292 -0.67823695 1 -4.17336765 -4.16621227 -0.04643021 1 -2.59685638 -6.46954016 -1.85687944 1 -1.15661767 -5.32353921 0.94073922 8 2.31470080 -0.74698781 -4.16333722 1 4.02939909 -0.17333552 -3.83598909 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.658971D+00 0.167494D+01 0.558699D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.658971D+00 0.167494D+01 0.558699D+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 0.853927D+02 0.126539D+02 0.140794D+02 aniso 0.209708D+02 0.310756D+01 0.345763D+01 xx 0.929900D+02 0.137797D+02 0.153320D+02 yx 0.884652D+01 0.131092D+01 0.145859D+01 yy 0.822534D+02 0.121887D+02 0.135618D+02 zx 0.426971D+01 0.632705D+00 0.703979D+00 zy 0.252515D+01 0.374188D+00 0.416341D+00 zz 0.809346D+02 0.119933D+02 0.133443D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\01-Au g-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C6H13O(+1) pinacol rearrangement cation 1 to 2 TS\\1,1\C,-0. 0378088718,-0.0019276403,0.0080912336\C,0.0082514789,-0.004067608,2.04 75794468\C,1.1902355674,-0.0004060297,1.2565892093\C,2.077114536,1.213 6337292,1.0542005207\H,2.7833485915,1.2619684845,1.8884491059\H,2.6420 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I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 20 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 41.7 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 16:26:50 2020.