Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556914/Gau-17349.inp" -scrdir="/scratch/webmo-13362/556914/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17350. 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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C6H10O cyclohexanone enol in water ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50994 B2 1.34269 B3 1.50568 B4 1.53397 B5 1.53448 B6 1.11649 B7 1.11665 B8 1.1165 B9 1.11665 B10 1.11583 B11 1.11544 B12 1.1034 B13 1.35916 B14 0.9718 B15 1.1153 B16 1.11567 A1 121.48519 A2 124.18757 A3 112.00318 A4 112.75018 A5 110.02944 A6 110.0142 A7 110.06258 A8 110.08346 A9 109.39571 A10 107.98032 A11 118.81581 A12 121.66583 A13 107.95585 A14 107.81865 A15 109.16816 D1 -0.41728 D2 15.92663 D3 16.53178 D4 72.72135 D5 -169.41621 D6 73.50304 D7 -168.5135 D8 137.18478 D9 -105.91903 D10 -179.42868 D11 -179.40136 D12 0.18754 D13 -105.65575 D14 137.76678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 estimate D2E/DX2 ! ! R2 R(1,6) 1.5345 estimate D2E/DX2 ! ! R3 R(1,16) 1.1153 estimate D2E/DX2 ! ! R4 R(1,17) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3427 estimate D2E/DX2 ! ! R6 R(2,14) 1.3592 estimate D2E/DX2 ! ! R7 R(3,4) 1.5057 estimate D2E/DX2 ! ! R8 R(3,13) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.534 estimate D2E/DX2 ! ! R10 R(4,11) 1.1158 estimate D2E/DX2 ! ! R11 R(4,12) 1.1154 estimate D2E/DX2 ! ! R12 R(5,6) 1.5324 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.1167 estimate D2E/DX2 ! ! R15 R(6,7) 1.1165 estimate D2E/DX2 ! ! R16 R(6,8) 1.1167 estimate D2E/DX2 ! ! R17 R(14,15) 0.9718 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.7502 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.8187 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.1682 estimate D2E/DX2 ! ! A4 A(6,1,16) 110.4474 estimate D2E/DX2 ! ! A5 A(6,1,17) 108.9486 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.5691 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4852 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.8417 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.6658 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.1876 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.8158 estimate D2E/DX2 ! ! A12 A(4,3,13) 116.9897 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0032 estimate D2E/DX2 ! ! A14 A(3,4,11) 109.3957 estimate D2E/DX2 ! ! A15 A(3,4,12) 107.9803 estimate D2E/DX2 ! ! A16 A(5,4,11) 109.2309 estimate D2E/DX2 ! ! A17 A(5,4,12) 110.4663 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.6589 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.5312 estimate D2E/DX2 ! ! A20 A(4,5,9) 110.0626 estimate D2E/DX2 ! ! A21 A(4,5,10) 110.0835 estimate D2E/DX2 ! ! A22 A(6,5,9) 109.1416 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.7638 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.2262 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.7744 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.0294 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.0142 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.165 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6404 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.1781 estimate D2E/DX2 ! ! A31 A(2,14,15) 107.9559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 16.5318 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -164.4373 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -105.6557 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 73.3752 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 137.7668 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -43.2023 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -47.4364 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 72.7214 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -169.4162 estimate D2E/DX2 ! ! D10 D(16,1,6,5) 73.2594 estimate D2E/DX2 ! ! D11 D(16,1,6,7) -166.5829 estimate D2E/DX2 ! ! D12 D(16,1,6,8) -48.7205 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -168.7961 estimate D2E/DX2 ! ! D14 D(17,1,6,7) -48.6384 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 69.224 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.4173 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -179.4287 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -179.4014 estimate D2E/DX2 ! ! D19 D(14,2,3,13) 1.5872 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -178.8415 estimate D2E/DX2 ! ! D21 D(3,2,14,15) 0.1875 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 15.9266 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 137.1848 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -105.919 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -165.0454 estimate D2E/DX2 ! ! D26 D(13,3,4,11) -43.7873 estimate D2E/DX2 ! ! D27 D(13,3,4,12) 73.1089 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.4937 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 73.503 estimate D2E/DX2 ! ! D30 D(3,4,5,10) -168.5135 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -167.8468 estimate D2E/DX2 ! ! D32 D(11,4,5,9) -47.8501 estimate D2E/DX2 ! ! D33 D(11,4,5,10) 70.1334 estimate D2E/DX2 ! ! D34 D(12,4,5,6) 73.9164 estimate D2E/DX2 ! ! D35 D(12,4,5,9) -166.0869 estimate D2E/DX2 ! ! D36 D(12,4,5,10) -48.1034 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 63.1685 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -57.5134 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -175.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -57.39 estimate D2E/DX2 ! ! D41 D(9,5,6,7) -178.0719 estimate D2E/DX2 ! ! D42 D(9,5,6,8) 64.2156 estimate D2E/DX2 ! ! D43 D(10,5,6,1) -175.22 estimate D2E/DX2 ! ! D44 D(10,5,6,7) 64.0981 estimate D2E/DX2 ! ! D45 D(10,5,6,8) -53.6144 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= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509940 3 6 0 1.145011 0.000000 2.211196 4 6 0 2.516981 -0.009071 1.590963 5 6 0 2.478733 0.372132 0.105605 6 6 0 1.356603 -0.402663 -0.593406 7 1 0 1.525170 -1.497509 -0.453964 8 1 0 1.366958 -0.204714 -1.692323 9 1 0 2.290856 1.467234 -0.004057 10 1 0 3.465204 0.156479 -0.371137 11 1 0 3.175406 0.707155 2.137376 12 1 0 2.946729 -1.030208 1.720620 13 1 0 1.093648 -0.009640 3.313362 14 8 0 -1.212551 0.020511 2.123638 15 1 0 -1.062233 0.036662 3.083604 16 1 0 -0.286533 1.022404 -0.341287 17 1 0 -0.780260 -0.708321 -0.366320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509940 0.000000 3 C 2.490068 1.342688 0.000000 4 C 2.977656 2.518301 1.505680 0.000000 5 C 2.508735 2.873109 2.520082 1.533971 0.000000 6 C 1.534483 2.535068 2.841250 2.504568 1.532351 7 H 2.185123 2.902688 3.080606 2.716774 2.172086 8 H 2.185049 3.487832 3.915180 3.484365 2.191196 9 H 2.720444 3.113356 2.893628 2.185108 1.116501 10 H 3.488533 3.945956 3.475086 2.185490 1.116652 11 H 3.892512 3.313147 2.151283 1.115827 2.173865 12 H 3.564417 3.128725 2.132646 1.115444 2.189486 13 H 3.489201 2.109144 1.103404 2.234398 3.514814 14 O 2.445514 1.359164 2.359277 3.767496 4.221573 15 H 3.261640 1.898974 2.373681 3.878252 4.638907 16 H 1.115297 2.134116 3.099967 3.557698 2.875633 17 H 1.115668 2.151947 3.294234 3.897654 3.465707 6 7 8 9 10 6 C 0.000000 7 H 1.116489 0.000000 8 H 1.116651 1.797188 0.000000 9 H 2.171791 3.094898 2.549361 0.000000 10 H 2.192770 2.550738 2.505720 1.797754 0.000000 11 H 3.463656 3.781384 4.332273 2.438419 2.584544 12 H 2.876982 2.639699 3.850363 3.105140 2.460180 13 H 3.935282 4.073415 5.016935 3.823576 4.384906 14 O 3.763238 4.055063 4.611524 4.346718 5.303186 15 H 4.423141 4.643568 5.363647 4.777383 5.696250 16 H 2.189583 3.105628 2.462752 2.637144 3.850486 17 H 2.170525 2.438341 2.573411 3.781009 4.332651 11 12 13 14 15 11 H 0.000000 12 H 1.801224 0.000000 13 H 2.496087 2.648073 0.000000 14 O 4.441378 4.308833 2.595170 0.000000 15 H 4.393459 4.366658 2.168583 0.971798 0.000000 16 H 4.269446 4.349558 4.040602 2.817296 3.647365 17 H 4.890742 4.283617 4.188048 2.630202 3.540690 16 17 16 H 0.000000 17 H 1.799945 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.297360 -1.299142 0.098510 2 6 0 1.050648 0.006625 0.012198 3 6 0 0.408212 1.182166 -0.078309 4 6 0 -1.090094 1.327065 -0.112316 5 6 0 -1.801658 0.050804 0.354485 6 6 0 -1.170439 -1.166825 -0.328920 7 1 0 -1.236371 -1.040743 -1.436306 8 1 0 -1.729561 -2.097846 -0.069126 9 1 0 -1.704137 -0.059104 1.461274 10 1 0 -2.892301 0.113415 0.123207 11 1 0 -1.395021 2.178066 0.541815 12 1 0 -1.387962 1.579770 -1.157126 13 1 0 1.002672 2.109078 -0.148664 14 8 0 2.407428 -0.063871 0.050968 15 1 0 2.755917 0.842156 0.005584 16 1 0 0.365525 -1.663588 1.150375 17 1 0 0.797641 -2.054392 -0.552666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778112 2.3139993 1.6445949 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7164064611 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.297360 -1.299142 0.098510 2 C 2 1.9255 1.100 1.050648 0.006625 0.012198 3 C 3 1.9255 1.100 0.408212 1.182166 -0.078309 4 C 4 1.9255 1.100 -1.090094 1.327065 -0.112316 5 C 5 1.9255 1.100 -1.801658 0.050804 0.354485 6 C 6 1.9255 1.100 -1.170439 -1.166825 -0.328920 7 H 7 1.4430 1.100 -1.236371 -1.040743 -1.436306 8 H 8 1.4430 1.100 -1.729561 -2.097846 -0.069126 9 H 9 1.4430 1.100 -1.704137 -0.059104 1.461274 10 H 10 1.4430 1.100 -2.892301 0.113415 0.123207 11 H 11 1.4430 1.100 -1.395021 2.178066 0.541815 12 H 12 1.4430 1.100 -1.387962 1.579770 -1.157126 13 H 13 1.4430 1.100 1.002672 2.109078 -0.148664 14 O 14 1.7500 1.100 2.407428 -0.063871 0.050968 15 H 15 1.4430 1.100 2.755917 0.842156 0.005584 16 H 16 1.4430 1.100 0.365525 -1.663588 1.150375 17 H 17 1.4430 1.100 0.797641 -2.054392 -0.552666 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.15D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 5000043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1281 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1254 210. Error on total polarization charges = 0.00757 SCF Done: E(RB3LYP) = -309.868224656 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17005 -10.23444 -10.18995 -10.18450 -10.18305 Alpha occ. eigenvalues -- -10.18068 -10.16398 -1.05228 -0.82296 -0.73626 Alpha occ. eigenvalues -- -0.72465 -0.61757 -0.60147 -0.54540 -0.49289 Alpha occ. eigenvalues -- -0.45806 -0.43809 -0.42449 -0.40330 -0.39255 Alpha occ. eigenvalues -- -0.37801 -0.35524 -0.34979 -0.32528 -0.31753 Alpha occ. eigenvalues -- -0.30577 -0.20643 Alpha virt. eigenvalues -- 0.04608 0.08611 0.09294 0.12502 0.13335 Alpha virt. eigenvalues -- 0.15537 0.16732 0.16918 0.17329 0.19442 Alpha virt. eigenvalues -- 0.19942 0.21704 0.24364 0.25684 0.26597 Alpha virt. eigenvalues -- 0.29615 0.35402 0.45404 0.52331 0.53115 Alpha virt. eigenvalues -- 0.54335 0.56903 0.57379 0.60862 0.62656 Alpha virt. eigenvalues -- 0.64413 0.64930 0.66390 0.67327 0.70473 Alpha virt. eigenvalues -- 0.72280 0.74821 0.79477 0.82320 0.82670 Alpha virt. eigenvalues -- 0.84509 0.85400 0.86837 0.88789 0.90413 Alpha virt. eigenvalues -- 0.92643 0.93676 0.94404 0.94861 0.98202 Alpha virt. eigenvalues -- 0.99430 1.03017 1.06482 1.13132 1.15854 Alpha virt. eigenvalues -- 1.24048 1.30449 1.37773 1.42506 1.49623 Alpha virt. eigenvalues -- 1.51049 1.54765 1.64294 1.64834 1.72537 Alpha virt. eigenvalues -- 1.73715 1.78660 1.82826 1.85455 1.87069 Alpha virt. eigenvalues -- 1.89253 1.92130 1.94077 1.96646 1.99097 Alpha virt. eigenvalues -- 2.00538 2.03400 2.14403 2.17047 2.20569 Alpha virt. eigenvalues -- 2.24288 2.33705 2.35330 2.37768 2.39539 Alpha virt. eigenvalues -- 2.40501 2.46981 2.50695 2.53546 2.57621 Alpha virt. eigenvalues -- 2.59812 2.69160 2.72397 2.84009 2.99849 Alpha virt. eigenvalues -- 3.09322 3.91697 4.12405 4.21116 4.26600 Alpha virt. eigenvalues -- 4.44446 4.50567 4.63947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120170 0.382436 -0.070836 -0.023076 -0.038676 0.352244 2 C 0.382436 4.489019 0.673498 -0.010760 -0.018317 -0.027138 3 C -0.070836 0.673498 5.126176 0.338660 -0.038302 -0.008287 4 C -0.023076 -0.010760 0.338660 5.031261 0.373963 -0.044837 5 C -0.038676 -0.018317 -0.038302 0.373963 5.014729 0.365622 6 C 0.352244 -0.027138 -0.008287 -0.044837 0.365622 5.022773 7 H -0.037916 -0.002995 0.000449 -0.004261 -0.042620 0.375746 8 H -0.031465 0.003970 0.000295 0.004858 -0.033610 0.369152 9 H -0.002862 -0.000322 -0.000774 -0.039349 0.376323 -0.045372 10 H 0.004908 0.000553 0.004407 -0.032185 0.365601 -0.034209 11 H -0.000223 0.001764 -0.034813 0.367541 -0.035458 0.006180 12 H 0.001400 -0.005012 -0.040480 0.360309 -0.029991 -0.007355 13 H 0.006561 -0.042676 0.348541 -0.044988 0.004454 -0.000091 14 O -0.054176 0.285353 -0.057987 0.004381 -0.000153 0.001874 15 H 0.006623 -0.030089 -0.001833 0.000095 0.000045 -0.000254 16 H 0.355396 -0.034220 -0.003189 0.001070 -0.006129 -0.028751 17 H 0.356011 -0.034457 0.003016 -0.000068 0.005760 -0.034707 7 8 9 10 11 12 1 C -0.037916 -0.031465 -0.002862 0.004908 -0.000223 0.001400 2 C -0.002995 0.003970 -0.000322 0.000553 0.001764 -0.005012 3 C 0.000449 0.000295 -0.000774 0.004407 -0.034813 -0.040480 4 C -0.004261 0.004858 -0.039349 -0.032185 0.367541 0.360309 5 C -0.042620 -0.033610 0.376323 0.365601 -0.035458 -0.029991 6 C 0.375746 0.369152 -0.045372 -0.034209 0.006180 -0.007355 7 H 0.599780 -0.034321 0.005603 -0.003061 0.000092 0.003870 8 H -0.034321 0.598313 -0.003242 -0.003533 -0.000143 -0.000179 9 H 0.005603 -0.003242 0.606417 -0.034326 -0.005668 0.005327 10 H -0.003061 -0.003533 -0.034326 0.607747 -0.001639 -0.004267 11 H 0.000092 -0.000143 -0.005668 -0.001639 0.609613 -0.038645 12 H 0.003870 -0.000179 0.005327 -0.004267 -0.038645 0.615881 13 H -0.000067 0.000008 -0.000027 -0.000129 -0.003983 0.001207 14 O -0.000012 -0.000038 -0.000051 0.000001 -0.000030 -0.000034 15 H -0.000004 0.000004 -0.000001 -0.000001 -0.000022 0.000001 16 H 0.004932 -0.004258 0.003415 -0.000150 0.000112 -0.000081 17 H -0.004612 -0.002299 0.000155 -0.000128 -0.000008 0.000127 13 14 15 16 17 1 C 0.006561 -0.054176 0.006623 0.355396 0.356011 2 C -0.042676 0.285353 -0.030089 -0.034220 -0.034457 3 C 0.348541 -0.057987 -0.001833 -0.003189 0.003016 4 C -0.044988 0.004381 0.000095 0.001070 -0.000068 5 C 0.004454 -0.000153 0.000045 -0.006129 0.005760 6 C -0.000091 0.001874 -0.000254 -0.028751 -0.034707 7 H -0.000067 -0.000012 -0.000004 0.004932 -0.004612 8 H 0.000008 -0.000038 0.000004 -0.004258 -0.002299 9 H -0.000027 -0.000051 -0.000001 0.003415 0.000155 10 H -0.000129 0.000001 -0.000001 -0.000150 -0.000128 11 H -0.003983 -0.000030 -0.000022 0.000112 -0.000008 12 H 0.001207 -0.000034 0.000001 -0.000081 0.000127 13 H 0.616412 -0.008728 0.009834 -0.000206 -0.000167 14 O -0.008728 8.237957 0.242894 0.001945 0.001734 15 H 0.009834 0.242894 0.346880 -0.000263 -0.000162 16 H -0.000206 0.001945 -0.000263 0.588183 -0.033572 17 H -0.000167 0.001734 -0.000162 -0.033572 0.594701 Mulliken charges: 1 1 C -0.326517 2 C 0.369393 3 C -0.238541 4 C -0.282613 5 C -0.263240 6 C -0.262589 7 H 0.139398 8 H 0.136488 9 H 0.134755 10 H 0.130409 11 H 0.135330 12 H 0.137921 13 H 0.114045 14 O -0.654931 15 H 0.426251 16 H 0.155765 17 H 0.148675 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022076 2 C 0.369393 3 C -0.124496 4 C -0.009361 5 C 0.001923 6 C 0.013297 14 O -0.228680 Electronic spatial extent (au): = 771.9985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4167 Y= 0.9647 Z= -0.0569 Tot= 1.0524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6066 YY= -40.8775 ZZ= -43.9282 XY= 4.7833 XZ= -0.2097 YZ= -0.1522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1358 YY= 1.5933 ZZ= -1.4574 XY= 4.7833 XZ= -0.2097 YZ= -0.1522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6424 YYY= 1.4837 ZZZ= 0.4918 XYY= 8.0952 XXY= 14.2610 XXZ= -1.0955 XZZ= 2.1051 YZZ= -1.4619 YYZ= 0.2804 XYZ= 0.1561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.5691 YYYY= -339.7954 ZZZZ= -83.8055 XXXY= 44.9306 XXXZ= -0.1982 YYYX= 8.0456 YYYZ= 0.9648 ZZZX= 1.2685 ZZZY= -0.9797 XXYY= -140.7249 XXZZ= -111.9501 YYZZ= -72.0933 XXYZ= 0.1579 YYXZ= -1.9406 ZZXY= -1.1664 N-N= 3.077164064611D+02 E-N=-1.335464925865D+03 KE= 3.067568599409D+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 -0.019485689 -0.001716169 -0.004429308 2 6 0.024734190 -0.001048634 0.002249428 3 6 -0.000981389 0.000623613 0.008797596 4 6 0.006721918 0.002502104 0.006384072 5 6 0.009501993 0.001762673 -0.006466784 6 6 0.004073796 -0.002249135 -0.007944713 7 1 -0.002526571 0.010625344 -0.001800862 8 1 -0.001635191 -0.002870893 0.012101008 9 1 0.002441682 -0.010497373 0.001627952 10 1 -0.010398182 0.003067757 0.004914250 11 1 -0.004115228 -0.009415656 -0.003787715 12 1 0.001875751 0.009433043 -0.002034351 13 1 0.000428093 -0.000035847 -0.007232861 14 8 -0.014836368 -0.000130274 -0.005562445 15 1 -0.000820544 0.000273133 -0.000013796 16 1 0.000646941 -0.009804806 -0.000299153 17 1 0.004374797 0.009481122 0.003497681 ------------------------------------------------------------------- Cartesian Forces: Max 0.024734190 RMS 0.007262992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019557547 RMS 0.004489190 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.00618 0.01214 0.01339 0.01772 Eigenvalues --- 0.02232 0.02994 0.03153 0.04212 0.04342 Eigenvalues --- 0.04932 0.05282 0.05751 0.06039 0.07276 Eigenvalues --- 0.07798 0.07836 0.09315 0.09352 0.09426 Eigenvalues --- 0.11724 0.12059 0.15998 0.16000 0.18458 Eigenvalues --- 0.18903 0.23159 0.24996 0.28053 0.28163 Eigenvalues --- 0.28433 0.30825 0.31330 0.31906 0.31906 Eigenvalues --- 0.31921 0.31923 0.31991 0.32007 0.32030 Eigenvalues --- 0.32046 0.33309 0.53011 0.53117 0.54455 RFO step: Lambda=-7.09302718D-03 EMin= 5.23895597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03262799 RMS(Int)= 0.00062104 Iteration 2 RMS(Cart)= 0.00089823 RMS(Int)= 0.00009695 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 -0.00277 0.00000 -0.00818 -0.00813 2.84524 R2 2.89975 0.00046 0.00000 -0.00043 -0.00050 2.89925 R3 2.10761 -0.00906 0.00000 -0.02767 -0.02767 2.07994 R4 2.10831 -0.01023 0.00000 -0.03126 -0.03126 2.07704 R5 2.53731 0.00248 0.00000 0.00486 0.00495 2.54226 R6 2.56845 0.01145 0.00000 0.02128 0.02128 2.58973 R7 2.84532 0.00326 0.00000 0.01060 0.01065 2.85597 R8 2.08513 -0.00724 0.00000 -0.02130 -0.02130 2.06384 R9 2.89879 0.00105 0.00000 0.00172 0.00165 2.90043 R10 2.10861 -0.01033 0.00000 -0.03158 -0.03158 2.07703 R11 2.10788 -0.00815 0.00000 -0.02489 -0.02489 2.08299 R12 2.89572 0.00103 0.00000 0.00524 0.00520 2.90092 R13 2.10988 -0.01087 0.00000 -0.03331 -0.03331 2.07657 R14 2.11017 -0.01188 0.00000 -0.03641 -0.03641 2.07376 R15 2.10986 -0.01102 0.00000 -0.03378 -0.03378 2.07608 R16 2.11017 -0.01243 0.00000 -0.03812 -0.03812 2.07204 R17 1.83643 -0.00014 0.00000 -0.00026 -0.00026 1.83617 A1 1.96786 -0.00503 0.00000 -0.02028 -0.02044 1.94742 A2 1.88179 0.00262 0.00000 0.02041 0.02050 1.90229 A3 1.90534 0.00112 0.00000 0.00284 0.00297 1.90831 A4 1.92767 0.00022 0.00000 -0.00461 -0.00443 1.92324 A5 1.90151 0.00392 0.00000 0.02920 0.02932 1.93083 A6 1.87744 -0.00281 0.00000 -0.02850 -0.02848 1.84896 A7 2.12032 0.00665 0.00000 0.02952 0.02953 2.14984 A8 2.03927 -0.01956 0.00000 -0.07789 -0.07790 1.96138 A9 2.12347 0.01290 0.00000 0.04840 0.04840 2.17186 A10 2.16748 -0.00266 0.00000 -0.00748 -0.00748 2.16000 A11 2.07373 0.00142 0.00000 0.00431 0.00430 2.07803 A12 2.04186 0.00124 0.00000 0.00322 0.00322 2.04508 A13 1.95482 -0.00224 0.00000 -0.00539 -0.00563 1.94920 A14 1.90932 0.00136 0.00000 0.01039 0.01035 1.91967 A15 1.88461 0.00302 0.00000 0.03239 0.03254 1.91715 A16 1.90644 0.00202 0.00000 0.01432 0.01433 1.92076 A17 1.92800 -0.00172 0.00000 -0.01925 -0.01916 1.90884 A18 1.87900 -0.00245 0.00000 -0.03350 -0.03363 1.84537 A19 1.91168 0.00184 0.00000 0.01659 0.01641 1.92809 A20 1.92095 -0.00033 0.00000 -0.01443 -0.01448 1.90648 A21 1.92132 -0.00111 0.00000 0.00366 0.00362 1.92494 A22 1.90488 -0.00121 0.00000 -0.00512 -0.00494 1.89994 A23 1.93319 0.00074 0.00000 0.00574 0.00557 1.93876 A24 1.87145 0.00001 0.00000 -0.00729 -0.00731 1.86414 A25 1.91592 0.00285 0.00000 0.02196 0.02186 1.93778 A26 1.92038 -0.00037 0.00000 -0.01340 -0.01355 1.90682 A27 1.92011 -0.00267 0.00000 -0.01156 -0.01171 1.90840 A28 1.90529 -0.00143 0.00000 -0.00255 -0.00235 1.90293 A29 1.93104 0.00130 0.00000 0.01159 0.01159 1.94263 A30 1.87061 0.00024 0.00000 -0.00692 -0.00708 1.86353 A31 1.88419 0.00150 0.00000 0.00896 0.00896 1.89314 D1 0.28853 -0.00090 0.00000 -0.01171 -0.01171 0.27683 D2 -2.86997 -0.00098 0.00000 -0.00952 -0.00954 -2.87951 D3 -1.84404 0.00024 0.00000 -0.00710 -0.00702 -1.85106 D4 1.28064 0.00016 0.00000 -0.00491 -0.00485 1.27579 D5 2.40448 0.00153 0.00000 0.01396 0.01395 2.41843 D6 -0.75402 0.00146 0.00000 0.01615 0.01612 -0.73790 D7 -0.82792 0.00171 0.00000 0.02545 0.02530 -0.80262 D8 1.26923 0.00150 0.00000 0.02773 0.02749 1.29672 D9 -2.95687 -0.00004 0.00000 0.00417 0.00412 -2.95275 D10 1.27862 0.00178 0.00000 0.03450 0.03450 1.31312 D11 -2.90742 0.00158 0.00000 0.03678 0.03670 -2.87072 D12 -0.85033 0.00003 0.00000 0.01322 0.01333 -0.83701 D13 -2.94605 0.00085 0.00000 0.01473 0.01475 -2.93130 D14 -0.84890 0.00065 0.00000 0.01702 0.01695 -0.83195 D15 1.20819 -0.00090 0.00000 -0.00655 -0.00643 1.20176 D16 -0.00728 -0.00024 0.00000 0.00441 0.00457 -0.00271 D17 -3.13162 0.00004 0.00000 0.00069 0.00080 -3.13082 D18 -3.13114 0.00016 0.00000 0.00334 0.00337 -3.12777 D19 0.02770 0.00044 0.00000 -0.00038 -0.00040 0.02730 D20 -3.12137 0.00031 0.00000 0.00705 0.00706 -3.11432 D21 0.00327 0.00017 0.00000 0.00904 0.00904 0.01231 D22 0.27797 -0.00081 0.00000 -0.01697 -0.01696 0.26101 D23 2.39433 0.00121 0.00000 0.00471 0.00464 2.39897 D24 -1.84864 0.00072 0.00000 -0.01142 -0.01140 -1.86004 D25 -2.88059 -0.00108 0.00000 -0.01329 -0.01324 -2.89383 D26 -0.76423 0.00093 0.00000 0.00838 0.00836 -0.75588 D27 1.27599 0.00044 0.00000 -0.00775 -0.00768 1.26831 D28 -0.81147 0.00172 0.00000 0.03124 0.03120 -0.78027 D29 1.28287 0.00118 0.00000 0.02637 0.02626 1.30913 D30 -2.94112 0.00032 0.00000 0.01089 0.01080 -2.93032 D31 -2.92948 0.00008 0.00000 0.01184 0.01189 -2.91759 D32 -0.83514 -0.00046 0.00000 0.00697 0.00695 -0.82819 D33 1.22406 -0.00132 0.00000 -0.00852 -0.00852 1.21554 D34 1.29008 0.00287 0.00000 0.05552 0.05550 1.34558 D35 -2.89876 0.00233 0.00000 0.05065 0.05056 -2.84820 D36 -0.83956 0.00147 0.00000 0.03517 0.03510 -0.80447 D37 1.10250 0.00084 0.00000 -0.02208 -0.02239 1.08011 D38 -1.00380 0.00043 0.00000 -0.01758 -0.01775 -1.02154 D39 -3.05827 0.00024 0.00000 -0.01442 -0.01449 -3.07276 D40 -1.00164 0.00086 0.00000 -0.01140 -0.01158 -1.01323 D41 -3.10794 0.00045 0.00000 -0.00690 -0.00694 -3.11488 D42 1.12077 0.00026 0.00000 -0.00374 -0.00368 1.11710 D43 -3.05817 0.00116 0.00000 -0.00276 -0.00291 -3.06108 D44 1.11872 0.00074 0.00000 0.00174 0.00173 1.12046 D45 -0.93575 0.00056 0.00000 0.00490 0.00499 -0.93076 Item Value Threshold Converged? Maximum Force 0.019558 0.000450 NO RMS Force 0.004489 0.000300 NO Maximum Displacement 0.146152 0.001800 NO RMS Displacement 0.032869 0.001200 NO Predicted change in Energy=-3.694624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011975 -0.004227 0.010639 2 6 0 0.024561 -0.003488 1.515834 3 6 0 1.168095 -0.001382 2.224479 4 6 0 2.543831 -0.002928 1.598844 5 6 0 2.489512 0.361015 0.108765 6 6 0 1.346905 -0.392296 -0.586586 7 1 0 1.502120 -1.472726 -0.461976 8 1 0 1.338856 -0.196137 -1.665344 9 1 0 2.316938 1.441384 0.006072 10 1 0 3.453029 0.146595 -0.370723 11 1 0 3.200757 0.697115 2.134050 12 1 0 3.007006 -0.996293 1.715879 13 1 0 1.116237 -0.011249 3.315337 14 8 0 -1.229512 0.013489 2.068174 15 1 0 -1.139573 0.038225 3.035345 16 1 0 -0.310019 0.995278 -0.340934 17 1 0 -0.797048 -0.691924 -0.334046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505638 0.000000 3 C 2.508716 1.345308 0.000000 4 C 3.009076 2.520638 1.511315 0.000000 5 C 2.529914 2.861588 2.520658 1.534842 0.000000 6 C 1.534220 2.513948 2.843743 2.521973 1.535103 7 H 2.161559 2.872903 3.081147 2.737234 2.159467 8 H 2.161133 3.447373 3.898437 3.484856 2.186754 9 H 2.741104 3.101940 2.884917 2.162045 1.098874 10 H 3.489189 3.916123 3.460910 2.174441 1.097384 11 H 3.914383 3.310779 2.151230 1.099116 2.172696 12 H 3.606423 3.149708 2.151771 1.102272 2.166311 13 H 3.491982 2.104764 1.092135 2.232586 3.508071 14 O 2.390849 1.370425 2.402742 3.802454 4.217960 15 H 3.228332 1.914644 2.446304 3.953820 4.673255 16 H 1.100656 2.134728 3.124019 3.592160 2.905493 17 H 1.099124 2.137999 3.299194 3.920747 3.479402 6 7 8 9 10 6 C 0.000000 7 H 1.098612 0.000000 8 H 1.096478 1.761939 0.000000 9 H 2.157450 3.061868 2.536090 0.000000 10 H 2.184665 2.537041 2.502646 1.763280 0.000000 11 H 3.467772 3.785885 4.324346 2.421438 2.576937 12 H 2.902084 2.689744 3.854302 3.056453 2.420545 13 H 3.927264 4.068527 4.989081 3.808288 4.367213 14 O 3.721604 4.009028 4.536476 4.343784 5.281300 15 H 4.414329 4.636029 5.319212 4.805499 5.718832 16 H 2.175110 3.064236 2.427411 2.687067 3.857678 17 H 2.179469 2.431499 2.565199 3.789933 4.332161 11 12 13 14 15 11 H 0.000000 12 H 1.755004 0.000000 13 H 2.498487 2.665255 0.000000 14 O 4.483186 4.369423 2.656796 0.000000 15 H 4.481621 4.472732 2.273658 0.971659 0.000000 16 H 4.305809 4.381722 4.051620 2.759199 3.606019 17 H 4.899323 4.331935 4.176359 2.540727 3.464569 16 17 16 H 0.000000 17 H 1.756102 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.368740 -1.282050 0.093927 2 6 0 1.035121 0.065432 0.009234 3 6 0 0.351325 1.220684 -0.078342 4 6 0 -1.157471 1.303578 -0.105449 5 6 0 -1.805850 -0.013345 0.342947 6 6 0 -1.106888 -1.208779 -0.319572 7 1 0 -1.172385 -1.102180 -1.411037 8 1 0 -1.603109 -2.152412 -0.063476 9 1 0 -1.714805 -0.108600 1.433892 10 1 0 -2.878950 -0.006682 0.113462 11 1 0 -1.499950 2.129192 0.534179 12 1 0 -1.500358 1.551928 -1.123170 13 1 0 0.903783 2.160302 -0.146659 14 8 0 2.401942 -0.024926 0.050474 15 1 0 2.770951 0.873325 0.017335 16 1 0 0.456425 -1.660952 1.123582 17 1 0 0.912993 -1.997636 -0.538370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534989 2.3228808 1.6403712 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.8553115883 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.368740 -1.282050 0.093927 2 C 2 1.9255 1.100 1.035121 0.065432 0.009234 3 C 3 1.9255 1.100 0.351325 1.220684 -0.078342 4 C 4 1.9255 1.100 -1.157471 1.303578 -0.105449 5 C 5 1.9255 1.100 -1.805850 -0.013345 0.342947 6 C 6 1.9255 1.100 -1.106888 -1.208779 -0.319572 7 H 7 1.4430 1.100 -1.172385 -1.102180 -1.411037 8 H 8 1.4430 1.100 -1.603109 -2.152412 -0.063476 9 H 9 1.4430 1.100 -1.714805 -0.108600 1.433892 10 H 10 1.4430 1.100 -2.878950 -0.006682 0.113462 11 H 11 1.4430 1.100 -1.499950 2.129192 0.534179 12 H 12 1.4430 1.100 -1.500358 1.551928 -1.123170 13 H 13 1.4430 1.100 0.903783 2.160302 -0.146659 14 O 14 1.7500 1.100 2.401942 -0.024926 0.050474 15 H 15 1.4430 1.100 2.770951 0.873325 0.017335 16 H 16 1.4430 1.100 0.456425 -1.660952 1.123582 17 H 17 1.4430 1.100 0.912993 -1.997636 -0.538370 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.11D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999836 -0.000706 0.000080 -0.018090 Ang= -2.07 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= 5093427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 471. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1279 815. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1194 862. Error on total polarization charges = 0.00749 SCF Done: E(RB3LYP) = -309.871955888 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0097 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 -0.001942597 -0.000052947 -0.000116728 2 6 0.009725184 0.000425851 -0.000587841 3 6 -0.004099909 -0.000563790 0.002080709 4 6 -0.001382512 -0.000319632 -0.000774457 5 6 -0.000681561 0.000766849 -0.001067632 6 6 0.001073233 -0.000334646 -0.001070987 7 1 -0.000074129 -0.000245620 -0.000221565 8 1 0.000878899 0.000301916 0.000084306 9 1 0.000236303 0.000286363 -0.000175889 10 1 -0.000734199 -0.000542758 -0.000079075 11 1 -0.000298221 -0.000263065 0.000005766 12 1 0.000424389 0.000230144 0.000484942 13 1 -0.000333543 -0.000076771 -0.000586676 14 8 -0.002317890 -0.000073680 0.000316787 15 1 -0.000476760 0.000225269 0.000956992 16 1 -0.000394399 -0.000159794 -0.000054716 17 1 0.000397713 0.000396311 0.000806064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009725184 RMS 0.001647771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004603541 RMS 0.000842406 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-03 DEPred=-3.69D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1853D-01 Trust test= 1.01D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00601 0.01212 0.01358 0.01817 Eigenvalues --- 0.02231 0.02984 0.03054 0.04190 0.04255 Eigenvalues --- 0.04909 0.05269 0.05748 0.05985 0.07372 Eigenvalues --- 0.07969 0.08092 0.09283 0.09309 0.09399 Eigenvalues --- 0.11787 0.12156 0.15929 0.16001 0.18500 Eigenvalues --- 0.19459 0.21658 0.25331 0.28081 0.28184 Eigenvalues --- 0.28291 0.30853 0.31328 0.31759 0.31909 Eigenvalues --- 0.31922 0.31946 0.31989 0.32013 0.32039 Eigenvalues --- 0.32729 0.33254 0.52379 0.53032 0.55487 RFO step: Lambda=-3.00043513D-04 EMin= 5.20343987D-03 Quartic linear search produced a step of 0.04157. Iteration 1 RMS(Cart)= 0.01046347 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00008041 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84524 0.00043 -0.00034 0.00169 0.00136 2.84660 R2 2.89925 0.00067 -0.00002 0.00390 0.00388 2.90313 R3 2.07994 -0.00002 -0.00115 0.00011 -0.00104 2.07890 R4 2.07704 -0.00078 -0.00130 -0.00235 -0.00365 2.07340 R5 2.54226 -0.00460 0.00021 -0.00909 -0.00888 2.53339 R6 2.58973 0.00307 0.00088 0.00590 0.00678 2.59651 R7 2.85597 0.00001 0.00044 -0.00141 -0.00097 2.85500 R8 2.06384 -0.00057 -0.00089 -0.00164 -0.00253 2.06131 R9 2.90043 0.00155 0.00007 0.00537 0.00542 2.90586 R10 2.07703 -0.00034 -0.00131 -0.00091 -0.00222 2.07481 R11 2.08299 0.00002 -0.00103 0.00023 -0.00080 2.08219 R12 2.90092 -0.00110 0.00022 -0.00300 -0.00278 2.89814 R13 2.07657 0.00026 -0.00138 0.00106 -0.00032 2.07625 R14 2.07376 -0.00050 -0.00151 -0.00140 -0.00292 2.07084 R15 2.07608 0.00021 -0.00140 0.00090 -0.00051 2.07557 R16 2.07204 -0.00004 -0.00158 0.00013 -0.00145 2.07059 R17 1.83617 0.00091 -0.00001 0.00179 0.00178 1.83795 A1 1.94742 -0.00039 -0.00085 0.00278 0.00189 1.94932 A2 1.90229 -0.00002 0.00085 0.00004 0.00092 1.90321 A3 1.90831 -0.00014 0.00012 -0.00606 -0.00595 1.90236 A4 1.92324 0.00035 -0.00018 0.00236 0.00215 1.92540 A5 1.93083 0.00035 0.00122 0.00160 0.00287 1.93370 A6 1.84896 -0.00015 -0.00118 -0.00100 -0.00219 1.84677 A7 2.14984 0.00269 0.00123 0.01181 0.01303 2.16287 A8 1.96138 -0.00183 -0.00324 -0.00745 -0.01069 1.95069 A9 2.17186 -0.00087 0.00201 -0.00430 -0.00229 2.16958 A10 2.16000 -0.00214 -0.00031 -0.01145 -0.01179 2.14822 A11 2.07803 0.00070 0.00018 0.00331 0.00349 2.08152 A12 2.04508 0.00145 0.00013 0.00822 0.00835 2.05343 A13 1.94920 0.00094 -0.00023 0.00576 0.00549 1.95468 A14 1.91967 -0.00063 0.00043 -0.00509 -0.00463 1.91504 A15 1.91715 -0.00011 0.00135 0.00113 0.00244 1.91959 A16 1.92076 -0.00005 0.00060 -0.00223 -0.00164 1.91913 A17 1.90884 -0.00011 -0.00080 0.00407 0.00327 1.91211 A18 1.84537 -0.00011 -0.00140 -0.00413 -0.00553 1.83984 A19 1.92809 -0.00002 0.00068 0.00441 0.00512 1.93321 A20 1.90648 -0.00006 -0.00060 0.00288 0.00223 1.90871 A21 1.92494 0.00033 0.00015 -0.00170 -0.00155 1.92339 A22 1.89994 0.00036 -0.00021 0.00312 0.00287 1.90281 A23 1.93876 -0.00067 0.00023 -0.00938 -0.00914 1.92962 A24 1.86414 0.00006 -0.00030 0.00079 0.00049 1.86464 A25 1.93778 -0.00134 0.00091 -0.00346 -0.00264 1.93514 A26 1.90682 0.00010 -0.00056 0.00045 -0.00010 1.90672 A27 1.90840 0.00119 -0.00049 0.00738 0.00692 1.91532 A28 1.90293 0.00045 -0.00010 0.00194 0.00191 1.90484 A29 1.94263 -0.00013 0.00048 -0.00649 -0.00600 1.93663 A30 1.86353 -0.00023 -0.00029 0.00039 0.00007 1.86360 A31 1.89314 0.00104 0.00037 0.00670 0.00707 1.90021 D1 0.27683 0.00009 -0.00049 -0.01558 -0.01613 0.26069 D2 -2.87951 0.00002 -0.00040 -0.01148 -0.01192 -2.89143 D3 -1.85106 -0.00008 -0.00029 -0.02039 -0.02071 -1.87177 D4 1.27579 -0.00016 -0.00020 -0.01629 -0.01650 1.25929 D5 2.41843 0.00018 0.00058 -0.01590 -0.01537 2.40307 D6 -0.73790 0.00010 0.00067 -0.01180 -0.01115 -0.74905 D7 -0.80262 0.00015 0.00105 0.01694 0.01793 -0.78469 D8 1.29672 -0.00007 0.00114 0.01747 0.01857 1.31529 D9 -2.95275 0.00039 0.00017 0.02237 0.02254 -2.93022 D10 1.31312 0.00011 0.00143 0.02047 0.02186 1.33498 D11 -2.87072 -0.00012 0.00153 0.02100 0.02250 -2.84822 D12 -0.83701 0.00035 0.00055 0.02590 0.02646 -0.81054 D13 -2.93130 0.00035 0.00061 0.02164 0.02222 -2.90908 D14 -0.83195 0.00013 0.00070 0.02217 0.02286 -0.80909 D15 1.20176 0.00059 -0.00027 0.02708 0.02682 1.22858 D16 -0.00271 0.00019 0.00019 0.01081 0.01099 0.00828 D17 -3.13082 -0.00008 0.00003 0.00445 0.00452 -3.12630 D18 -3.12777 0.00028 0.00014 0.00621 0.00629 -3.12148 D19 0.02730 0.00001 -0.00002 -0.00015 -0.00018 0.02713 D20 -3.11432 0.00020 0.00029 0.00570 0.00600 -3.10831 D21 0.01231 0.00015 0.00038 0.01003 0.01039 0.02270 D22 0.26101 -0.00025 -0.00071 -0.00349 -0.00415 0.25687 D23 2.39897 -0.00011 0.00019 -0.00597 -0.00575 2.39322 D24 -1.86004 -0.00066 -0.00047 -0.01326 -0.01370 -1.87374 D25 -2.89383 0.00002 -0.00055 0.00273 0.00220 -2.89163 D26 -0.75588 0.00016 0.00035 0.00025 0.00059 -0.75528 D27 1.26831 -0.00040 -0.00032 -0.00704 -0.00736 1.26095 D28 -0.78027 -0.00061 0.00130 -0.00146 -0.00013 -0.78040 D29 1.30913 -0.00021 0.00109 0.00690 0.00801 1.31714 D30 -2.93032 0.00002 0.00045 0.00858 0.00903 -2.92129 D31 -2.91759 -0.00042 0.00049 0.00265 0.00317 -2.91442 D32 -0.82819 -0.00002 0.00029 0.01101 0.01131 -0.81688 D33 1.21554 0.00021 -0.00035 0.01269 0.01234 1.22788 D34 1.34558 -0.00020 0.00231 0.00655 0.00889 1.35448 D35 -2.84820 0.00020 0.00210 0.01492 0.01703 -2.83117 D36 -0.80447 0.00043 0.00146 0.01660 0.01806 -0.78641 D37 1.08011 -0.00038 -0.00093 -0.01102 -0.01197 1.06813 D38 -1.02154 0.00004 -0.00074 -0.01068 -0.01143 -1.03297 D39 -3.07276 0.00012 -0.00060 -0.00852 -0.00914 -3.08190 D40 -1.01323 -0.00052 -0.00048 -0.01920 -0.01969 -1.03292 D41 -3.11488 -0.00010 -0.00029 -0.01886 -0.01915 -3.13403 D42 1.11710 -0.00003 -0.00015 -0.01670 -0.01687 1.10023 D43 -3.06108 -0.00043 -0.00012 -0.01659 -0.01671 -3.07779 D44 1.12046 -0.00001 0.00007 -0.01625 -0.01617 1.10429 D45 -0.93076 0.00006 0.00021 -0.01409 -0.01388 -0.94464 Item Value Threshold Converged? Maximum Force 0.004604 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.043042 0.001800 NO RMS Displacement 0.010469 0.001200 NO Predicted change in Energy=-1.596504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011298 -0.009740 0.012498 2 6 0 0.034159 -0.002762 1.518153 3 6 0 1.168633 -0.005459 2.232432 4 6 0 2.540977 -0.005421 1.600611 5 6 0 2.487766 0.360153 0.107934 6 6 0 1.348223 -0.387947 -0.594782 7 1 0 1.505666 -1.469364 -0.484752 8 1 0 1.344955 -0.176603 -1.669910 9 1 0 2.324257 1.441581 0.003384 10 1 0 3.447759 0.136550 -0.370899 11 1 0 3.194982 0.696018 2.135152 12 1 0 3.011254 -0.994502 1.721556 13 1 0 1.112829 -0.014481 3.321764 14 8 0 -1.225776 0.020102 2.065839 15 1 0 -1.147132 0.054433 3.034645 16 1 0 -0.324903 0.983418 -0.341796 17 1 0 -0.792630 -0.705524 -0.318020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506357 0.000000 3 C 2.514034 1.340610 0.000000 4 C 3.006032 2.508175 1.510803 0.000000 5 C 2.528093 2.853176 2.527306 1.537712 0.000000 6 C 1.536271 2.517862 2.858617 2.527595 1.533630 7 H 2.163086 2.885808 3.104787 2.750225 2.159382 8 H 2.167432 3.451398 3.910071 3.486556 2.180563 9 H 2.749770 3.102451 2.897938 2.166083 1.098704 10 H 3.483313 3.903919 3.462934 2.174685 1.095840 11 H 3.909474 3.295418 2.146537 1.097941 2.173148 12 H 3.609218 3.144521 2.152777 1.101848 2.170923 13 H 3.494986 2.101590 1.090798 2.236528 3.515609 14 O 2.385803 1.374016 2.400334 3.795460 4.211819 15 H 3.229182 1.923141 2.451511 3.957548 4.676707 16 H 1.100107 2.135623 3.136109 3.600557 2.915788 17 H 1.097194 2.132835 3.292636 3.909504 3.475356 6 7 8 9 10 6 C 0.000000 7 H 1.098343 0.000000 8 H 1.095708 1.761152 0.000000 9 H 2.158151 3.063000 2.525364 0.000000 10 H 2.175608 2.522627 2.491441 1.762228 0.000000 11 H 3.469588 3.795598 4.320019 2.420426 2.580153 12 H 2.915304 2.712947 3.866206 3.059179 2.418301 13 H 3.941348 4.093968 4.999698 3.820906 4.371552 14 O 3.724363 4.023034 4.539071 4.344774 5.271923 15 H 4.426652 4.663203 5.328857 4.812824 5.719921 16 H 2.178072 3.063913 2.428572 2.710556 3.866653 17 H 2.181904 2.427636 2.583918 3.798466 4.323515 11 12 13 14 15 11 H 0.000000 12 H 1.750050 0.000000 13 H 2.499643 2.669293 0.000000 14 O 4.472669 4.370397 2.654735 0.000000 15 H 4.480477 4.485158 2.279169 0.972599 0.000000 16 H 4.313636 4.393123 4.060117 2.745224 3.597142 17 H 4.887066 4.325841 4.166094 2.529216 3.455947 16 17 16 H 0.000000 17 H 1.752672 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.364103 -1.282953 0.087001 2 6 0 1.029005 0.066410 0.008018 3 6 0 0.361267 1.225345 -0.082711 4 6 0 -1.147072 1.308465 -0.105702 5 6 0 -1.803299 -0.007295 0.344522 6 6 0 -1.117097 -1.210344 -0.314128 7 1 0 -1.192317 -1.114688 -1.405709 8 1 0 -1.620135 -2.145284 -0.043174 9 1 0 -1.720154 -0.100948 1.436066 10 1 0 -2.873132 0.002879 0.107417 11 1 0 -1.482540 2.133468 0.536407 12 1 0 -1.494617 1.566083 -1.119070 13 1 0 0.920838 2.159248 -0.150124 14 8 0 2.398369 -0.036873 0.053775 15 1 0 2.782217 0.856477 0.030623 16 1 0 0.463901 -1.672960 1.110803 17 1 0 0.907547 -1.987061 -0.555443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396057 2.3277128 1.6403656 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.8239764652 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.364103 -1.282953 0.087001 2 C 2 1.9255 1.100 1.029005 0.066410 0.008018 3 C 3 1.9255 1.100 0.361267 1.225345 -0.082711 4 C 4 1.9255 1.100 -1.147072 1.308465 -0.105702 5 C 5 1.9255 1.100 -1.803299 -0.007295 0.344522 6 C 6 1.9255 1.100 -1.117097 -1.210344 -0.314128 7 H 7 1.4430 1.100 -1.192317 -1.114688 -1.405709 8 H 8 1.4430 1.100 -1.620135 -2.145284 -0.043174 9 H 9 1.4430 1.100 -1.720154 -0.100948 1.436066 10 H 10 1.4430 1.100 -2.873132 0.002879 0.107417 11 H 11 1.4430 1.100 -1.482540 2.133468 0.536407 12 H 12 1.4430 1.100 -1.494617 1.566083 -1.119070 13 H 13 1.4430 1.100 0.920838 2.159248 -0.150124 14 O 14 1.7500 1.100 2.398369 -0.036873 0.053775 15 H 15 1.4430 1.100 2.782217 0.856477 0.030623 16 H 16 1.4430 1.100 0.463901 -1.672960 1.110803 17 H 17 1.4430 1.100 0.907547 -1.987061 -0.555443 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000013 -0.000338 0.002279 Ang= 0.26 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= 5093427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1260 167. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1189 762. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872135092 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0097 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 -0.000009331 0.000140013 -0.000027021 2 6 0.001950338 0.000311524 -0.001023206 3 6 -0.000381895 -0.000379411 0.000748119 4 6 -0.000396583 0.000016084 -0.000643748 5 6 -0.000472048 -0.000048149 0.000425600 6 6 -0.000219418 -0.000013387 0.000398807 7 1 0.000046668 -0.000315771 -0.000056409 8 1 0.000102208 0.000255474 -0.000348348 9 1 -0.000014887 0.000248128 0.000045484 10 1 0.000521308 -0.000250085 -0.000068886 11 1 0.000390193 0.000472208 0.000088479 12 1 0.000161748 -0.000235244 0.000004237 13 1 0.000042159 -0.000049489 0.000017552 14 8 -0.001542206 -0.000054403 0.000383412 15 1 0.000245763 0.000108176 -0.000191015 16 1 -0.000155410 0.000243868 0.000083632 17 1 -0.000268607 -0.000449536 0.000163310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950338 RMS 0.000468748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268104 RMS 0.000226013 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-04 DEPred=-1.60D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1608D-01 Trust test= 1.12D+00 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00497 0.00562 0.01180 0.01355 0.01817 Eigenvalues --- 0.02209 0.02978 0.03064 0.04166 0.04241 Eigenvalues --- 0.04907 0.05282 0.05661 0.05999 0.07397 Eigenvalues --- 0.08005 0.08099 0.09089 0.09371 0.09499 Eigenvalues --- 0.11820 0.12171 0.15987 0.16361 0.18052 Eigenvalues --- 0.19663 0.20353 0.25331 0.28146 0.28232 Eigenvalues --- 0.28785 0.31032 0.31338 0.31908 0.31921 Eigenvalues --- 0.31936 0.31983 0.32009 0.32037 0.32299 Eigenvalues --- 0.33207 0.34119 0.50357 0.53079 0.57145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.67318654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48590 -0.48590 Iteration 1 RMS(Cart)= 0.00547204 RMS(Int)= 0.00002436 Iteration 2 RMS(Cart)= 0.00002114 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 -0.00034 0.00066 -0.00170 -0.00103 2.84557 R2 2.90313 -0.00003 0.00188 -0.00135 0.00053 2.90366 R3 2.07890 0.00024 -0.00050 0.00105 0.00054 2.07944 R4 2.07340 0.00043 -0.00177 0.00275 0.00098 2.07438 R5 2.53339 0.00006 -0.00431 0.00364 -0.00067 2.53272 R6 2.59651 0.00127 0.00330 0.00025 0.00354 2.60006 R7 2.85500 0.00022 -0.00047 0.00095 0.00048 2.85548 R8 2.06131 0.00002 -0.00123 0.00089 -0.00034 2.06097 R9 2.90586 -0.00028 0.00264 -0.00347 -0.00084 2.90501 R10 2.07481 0.00058 -0.00108 0.00273 0.00165 2.07646 R11 2.08219 0.00028 -0.00039 0.00113 0.00074 2.08293 R12 2.89814 0.00014 -0.00135 0.00189 0.00054 2.89868 R13 2.07625 0.00024 -0.00016 0.00073 0.00057 2.07682 R14 2.07084 0.00054 -0.00142 0.00283 0.00141 2.07225 R15 2.07557 0.00031 -0.00025 0.00106 0.00082 2.07639 R16 2.07059 0.00039 -0.00071 0.00169 0.00098 2.07157 R17 1.83795 -0.00017 0.00086 -0.00109 -0.00022 1.83772 A1 1.94932 -0.00019 0.00092 -0.00091 -0.00002 1.94930 A2 1.90321 -0.00011 0.00045 -0.00136 -0.00089 1.90232 A3 1.90236 -0.00004 -0.00289 -0.00052 -0.00342 1.89895 A4 1.92540 0.00019 0.00105 0.00101 0.00203 1.92743 A5 1.93370 0.00012 0.00140 -0.00043 0.00100 1.93470 A6 1.84677 0.00004 -0.00107 0.00234 0.00126 1.84803 A7 2.16287 0.00054 0.00633 -0.00152 0.00479 2.16766 A8 1.95069 -0.00049 -0.00519 0.00091 -0.00428 1.94641 A9 2.16958 -0.00005 -0.00111 0.00063 -0.00048 2.16909 A10 2.14822 -0.00048 -0.00573 0.00242 -0.00333 2.14489 A11 2.08152 0.00028 0.00170 0.00007 0.00177 2.08329 A12 2.05343 0.00020 0.00406 -0.00248 0.00158 2.05501 A13 1.95468 0.00007 0.00267 -0.00182 0.00083 1.95551 A14 1.91504 0.00010 -0.00225 0.00286 0.00063 1.91567 A15 1.91959 0.00001 0.00118 -0.00001 0.00115 1.92074 A16 1.91913 -0.00016 -0.00080 -0.00161 -0.00241 1.91671 A17 1.91211 -0.00006 0.00159 -0.00149 0.00011 1.91222 A18 1.83984 0.00004 -0.00269 0.00231 -0.00038 1.83946 A19 1.93321 0.00014 0.00249 0.00030 0.00281 1.93601 A20 1.90871 -0.00006 0.00109 -0.00175 -0.00069 1.90802 A21 1.92339 -0.00017 -0.00075 -0.00194 -0.00270 1.92069 A22 1.90281 0.00001 0.00139 -0.00060 0.00076 1.90357 A23 1.92962 0.00002 -0.00444 0.00352 -0.00091 1.92871 A24 1.86464 0.00007 0.00024 0.00043 0.00068 1.86532 A25 1.93514 -0.00006 -0.00128 0.00222 0.00087 1.93601 A26 1.90672 0.00004 -0.00005 0.00059 0.00055 1.90728 A27 1.91532 0.00007 0.00336 -0.00305 0.00034 1.91565 A28 1.90484 -0.00001 0.00093 -0.00022 0.00074 1.90559 A29 1.93663 -0.00004 -0.00291 0.00021 -0.00270 1.93392 A30 1.86360 0.00001 0.00003 0.00019 0.00021 1.86381 A31 1.90021 -0.00047 0.00343 -0.00620 -0.00276 1.89745 D1 0.26069 -0.00001 -0.00784 -0.00264 -0.01053 0.25017 D2 -2.89143 -0.00002 -0.00579 -0.00120 -0.00701 -2.89844 D3 -1.87177 -0.00005 -0.01007 -0.00238 -0.01247 -1.88424 D4 1.25929 -0.00006 -0.00802 -0.00094 -0.00896 1.25033 D5 2.40307 -0.00002 -0.00747 -0.00414 -0.01164 2.39143 D6 -0.74905 -0.00002 -0.00542 -0.00270 -0.00813 -0.75718 D7 -0.78469 0.00009 0.00871 0.00086 0.00954 -0.77515 D8 1.31529 0.00006 0.00903 0.00237 0.01137 1.32666 D9 -2.93022 0.00014 0.01095 0.00120 0.01214 -2.91808 D10 1.33498 -0.00005 0.01062 -0.00079 0.00980 1.34478 D11 -2.84822 -0.00008 0.01093 0.00072 0.01164 -2.83658 D12 -0.81054 -0.00000 0.01286 -0.00045 0.01241 -0.79814 D13 -2.90908 0.00019 0.01080 0.00245 0.01322 -2.89586 D14 -0.80909 0.00016 0.01111 0.00395 0.01505 -0.79404 D15 1.22858 0.00023 0.01303 0.00278 0.01582 1.24440 D16 0.00828 0.00007 0.00534 0.00318 0.00852 0.01680 D17 -3.12630 -0.00000 0.00220 0.00153 0.00375 -3.12255 D18 -3.12148 0.00008 0.00306 0.00156 0.00458 -3.11690 D19 0.02713 0.00001 -0.00009 -0.00009 -0.00019 0.02694 D20 -3.10831 0.00010 0.00292 0.00139 0.00431 -3.10400 D21 0.02270 0.00010 0.00505 0.00282 0.00787 0.03057 D22 0.25687 -0.00008 -0.00201 -0.00211 -0.00409 0.25278 D23 2.39322 -0.00017 -0.00279 -0.00339 -0.00616 2.38705 D24 -1.87374 -0.00006 -0.00666 0.00103 -0.00560 -1.87934 D25 -2.89163 -0.00001 0.00107 -0.00048 0.00060 -2.89103 D26 -0.75528 -0.00009 0.00029 -0.00175 -0.00147 -0.75675 D27 1.26095 0.00002 -0.00358 0.00267 -0.00091 1.26004 D28 -0.78040 0.00000 -0.00006 0.00170 0.00166 -0.77874 D29 1.31714 0.00006 0.00389 0.00001 0.00391 1.32105 D30 -2.92129 0.00001 0.00439 -0.00163 0.00276 -2.91853 D31 -2.91442 -0.00006 0.00154 0.00043 0.00200 -2.91242 D32 -0.81688 -0.00000 0.00550 -0.00125 0.00425 -0.81263 D33 1.22788 -0.00005 0.00599 -0.00290 0.00310 1.23097 D34 1.35448 0.00001 0.00432 -0.00059 0.00376 1.35824 D35 -2.83117 0.00007 0.00828 -0.00227 0.00601 -2.82516 D36 -0.78641 0.00002 0.00877 -0.00392 0.00486 -0.78155 D37 1.06813 0.00003 -0.00582 0.00093 -0.00490 1.06324 D38 -1.03297 0.00003 -0.00555 -0.00105 -0.00661 -1.03958 D39 -3.08190 0.00005 -0.00444 -0.00128 -0.00574 -3.08763 D40 -1.03292 0.00001 -0.00957 0.00330 -0.00628 -1.03920 D41 -3.13403 0.00001 -0.00930 0.00131 -0.00799 3.14117 D42 1.10023 0.00003 -0.00819 0.00109 -0.00712 1.09312 D43 -3.07779 -0.00009 -0.00812 0.00109 -0.00703 -3.08482 D44 1.10429 -0.00009 -0.00785 -0.00090 -0.00874 1.09555 D45 -0.94464 -0.00007 -0.00675 -0.00112 -0.00787 -0.95250 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.021104 0.001800 NO RMS Displacement 0.005472 0.001200 NO Predicted change in Energy=-1.842505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012454 -0.013132 0.012657 2 6 0 0.036495 -0.001995 1.517632 3 6 0 1.168863 -0.008497 2.234562 4 6 0 2.540925 -0.006695 1.601531 5 6 0 2.487409 0.359379 0.109446 6 6 0 1.347862 -0.385839 -0.596945 7 1 0 1.506681 -1.468301 -0.495152 8 1 0 1.345510 -0.165767 -1.670852 9 1 0 2.326934 1.441684 0.006102 10 1 0 3.448387 0.133060 -0.367841 11 1 0 3.195055 0.697119 2.134589 12 1 0 3.014154 -0.994819 1.722364 13 1 0 1.112235 -0.017556 3.323671 14 8 0 -1.226189 0.024657 2.063522 15 1 0 -1.146698 0.065600 3.031884 16 1 0 -0.334191 0.977407 -0.342565 17 1 0 -0.791259 -0.715853 -0.310795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505812 0.000000 3 C 2.516425 1.340257 0.000000 4 C 3.007375 2.505840 1.511054 0.000000 5 C 2.529318 2.849660 2.527848 1.537268 0.000000 6 C 1.536550 2.517630 2.862143 2.529910 1.533918 7 H 2.164060 2.891851 3.113918 2.757178 2.160504 8 H 2.168310 3.450620 3.912569 3.487522 2.179260 9 H 2.754864 3.100814 2.900032 2.165407 1.099007 10 H 3.484763 3.900546 3.462480 2.172889 1.096587 11 H 3.910904 3.293312 2.147869 1.098814 2.171644 12 H 3.612085 3.145484 2.154130 1.102241 2.170902 13 H 3.496821 2.102198 1.090618 2.237642 3.516309 14 O 2.383406 1.375891 2.401381 3.795467 4.209663 15 H 3.226211 1.922881 2.450110 3.955970 4.672652 16 H 1.100394 2.134707 3.142096 3.607529 2.923645 17 H 1.097714 2.130239 3.289571 3.906834 3.475973 6 7 8 9 10 6 C 0.000000 7 H 1.098776 0.000000 8 H 1.096227 1.762056 0.000000 9 H 2.159188 3.064651 2.521759 0.000000 10 H 2.175764 2.520077 2.491832 1.763516 0.000000 11 H 3.470763 3.801998 4.318191 2.416292 2.577692 12 H 2.920030 2.722873 3.871125 3.058492 2.414462 13 H 3.944919 4.104102 5.002164 3.822452 4.371219 14 O 3.724558 4.030423 4.538221 4.343458 5.270194 15 H 4.426627 4.672607 5.327322 4.807815 5.716423 16 H 2.180013 3.064895 2.427466 2.723731 3.875753 17 H 2.183262 2.425014 2.591936 3.805065 4.324177 11 12 13 14 15 11 H 0.000000 12 H 1.750803 0.000000 13 H 2.502563 2.671427 0.000000 14 O 4.472657 4.374497 2.656687 0.000000 15 H 4.478256 4.489100 2.279218 0.972481 0.000000 16 H 4.320930 4.400571 4.064898 2.737271 3.588658 17 H 4.885397 4.323509 4.161761 2.524857 3.451160 16 17 16 H 0.000000 17 H 1.754152 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.366459 -1.283197 0.083070 2 6 0 1.026698 0.068048 0.007623 3 6 0 0.361036 1.227525 -0.086166 4 6 0 -1.147730 1.308302 -0.105810 5 6 0 -1.801861 -0.007647 0.345393 6 6 0 -1.117045 -1.213088 -0.310996 7 1 0 -1.198486 -1.124068 -1.403128 8 1 0 -1.619358 -2.146375 -0.031050 9 1 0 -1.719679 -0.098817 1.437524 10 1 0 -2.872057 0.003288 0.106514 11 1 0 -1.484084 2.131862 0.539175 12 1 0 -1.499170 1.567085 -1.117963 13 1 0 0.920378 2.161324 -0.154018 14 8 0 2.397743 -0.036691 0.056002 15 1 0 2.779790 0.857443 0.039157 16 1 0 0.474383 -1.678025 1.104505 17 1 0 0.911000 -1.979844 -0.567417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333260 2.3290310 1.6400333 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7704166386 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.366459 -1.283197 0.083070 2 C 2 1.9255 1.100 1.026698 0.068048 0.007623 3 C 3 1.9255 1.100 0.361036 1.227525 -0.086166 4 C 4 1.9255 1.100 -1.147730 1.308302 -0.105810 5 C 5 1.9255 1.100 -1.801861 -0.007647 0.345393 6 C 6 1.9255 1.100 -1.117045 -1.213088 -0.310996 7 H 7 1.4430 1.100 -1.198486 -1.124068 -1.403128 8 H 8 1.4430 1.100 -1.619358 -2.146375 -0.031050 9 H 9 1.4430 1.100 -1.719679 -0.098817 1.437524 10 H 10 1.4430 1.100 -2.872057 0.003288 0.106514 11 H 11 1.4430 1.100 -1.484084 2.131862 0.539175 12 H 12 1.4430 1.100 -1.499170 1.567085 -1.117963 13 H 13 1.4430 1.100 0.920378 2.161324 -0.154018 14 O 14 1.7500 1.100 2.397743 -0.036691 0.056002 15 H 15 1.4430 1.100 2.779790 0.857443 0.039157 16 H 16 1.4430 1.100 0.474383 -1.678025 1.104505 17 H 17 1.4430 1.100 0.911000 -1.979844 -0.567417 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000109 -0.000218 -0.000325 Ang= 0.05 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= 5085612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1077 541. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1225 1019. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872155449 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0097 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 0.000303111 0.000118901 -0.000005573 2 6 0.000010180 0.000094537 -0.000474307 3 6 0.000111552 -0.000090309 0.000114026 4 6 0.000032834 -0.000031069 -0.000052075 5 6 -0.000070995 -0.000068876 0.000109051 6 6 -0.000114063 0.000023690 0.000061227 7 1 0.000017265 0.000012936 -0.000004157 8 1 0.000004293 0.000018296 -0.000058163 9 1 -0.000038414 0.000014693 -0.000035847 10 1 0.000063896 0.000012449 -0.000039838 11 1 0.000026411 0.000069271 -0.000004928 12 1 -0.000033625 -0.000043206 0.000023309 13 1 0.000021405 -0.000014536 0.000047894 14 8 -0.000301658 -0.000046897 0.000320447 15 1 0.000016711 0.000055433 -0.000025922 16 1 -0.000040776 -0.000004569 0.000034391 17 1 -0.000008127 -0.000120743 -0.000009536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474307 RMS 0.000113756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380059 RMS 0.000061655 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.04D-05 DEPred=-1.84D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 8.4853D-01 1.6425D-01 Trust test= 1.10D+00 RLast= 5.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00450 0.00576 0.01136 0.01352 0.01817 Eigenvalues --- 0.02163 0.02977 0.03063 0.04163 0.04250 Eigenvalues --- 0.04905 0.05265 0.05693 0.05964 0.07469 Eigenvalues --- 0.08025 0.08131 0.09148 0.09383 0.09530 Eigenvalues --- 0.11802 0.12179 0.16009 0.16314 0.18229 Eigenvalues --- 0.19827 0.21190 0.25634 0.28141 0.28315 Eigenvalues --- 0.28875 0.31129 0.31363 0.31906 0.31918 Eigenvalues --- 0.31936 0.31984 0.32007 0.32034 0.32438 Eigenvalues --- 0.32714 0.33255 0.48640 0.53092 0.58034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27796281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19879 -0.19761 -0.00118 Iteration 1 RMS(Cart)= 0.00172678 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84557 -0.00003 -0.00020 0.00012 -0.00008 2.84549 R2 2.90366 -0.00011 0.00011 -0.00038 -0.00027 2.90339 R3 2.07944 -0.00000 0.00011 -0.00013 -0.00002 2.07942 R4 2.07438 0.00009 0.00019 0.00008 0.00027 2.07465 R5 2.53272 0.00020 -0.00014 0.00044 0.00029 2.53301 R6 2.60006 0.00038 0.00071 0.00031 0.00102 2.60108 R7 2.85548 0.00001 0.00009 -0.00009 0.00000 2.85548 R8 2.06097 0.00005 -0.00007 0.00017 0.00009 2.06106 R9 2.90501 -0.00002 -0.00016 0.00003 -0.00013 2.90489 R10 2.07646 0.00006 0.00033 -0.00010 0.00022 2.07668 R11 2.08293 0.00003 0.00015 -0.00005 0.00009 2.08303 R12 2.89868 -0.00004 0.00010 -0.00031 -0.00020 2.89848 R13 2.07682 0.00002 0.00011 -0.00005 0.00007 2.07689 R14 2.07225 0.00007 0.00028 -0.00003 0.00025 2.07250 R15 2.07639 -0.00001 0.00016 -0.00019 -0.00003 2.07635 R16 2.07157 0.00006 0.00019 0.00001 0.00020 2.07177 R17 1.83772 -0.00003 -0.00004 -0.00000 -0.00005 1.83768 A1 1.94930 0.00007 -0.00000 0.00054 0.00054 1.94984 A2 1.90232 -0.00005 -0.00018 0.00002 -0.00015 1.90217 A3 1.89895 -0.00002 -0.00069 0.00006 -0.00063 1.89832 A4 1.92743 0.00002 0.00041 0.00023 0.00064 1.92807 A5 1.93470 -0.00006 0.00020 -0.00087 -0.00066 1.93404 A6 1.84803 0.00003 0.00025 -0.00001 0.00024 1.84827 A7 2.16766 -0.00007 0.00097 -0.00073 0.00023 2.16789 A8 1.94641 0.00024 -0.00086 0.00147 0.00061 1.94702 A9 2.16909 -0.00018 -0.00010 -0.00074 -0.00084 2.16826 A10 2.14489 -0.00002 -0.00068 0.00034 -0.00034 2.14455 A11 2.08329 0.00003 0.00036 -0.00005 0.00030 2.08359 A12 2.05501 -0.00001 0.00032 -0.00028 0.00004 2.05505 A13 1.95551 -0.00001 0.00017 -0.00037 -0.00020 1.95531 A14 1.91567 0.00001 0.00012 -0.00011 0.00001 1.91568 A15 1.92074 -0.00002 0.00023 -0.00034 -0.00011 1.92063 A16 1.91671 -0.00002 -0.00048 0.00001 -0.00048 1.91624 A17 1.91222 0.00003 0.00002 0.00047 0.00049 1.91271 A18 1.83946 0.00002 -0.00008 0.00039 0.00030 1.83976 A19 1.93601 0.00003 0.00056 -0.00023 0.00033 1.93634 A20 1.90802 0.00001 -0.00014 0.00025 0.00011 1.90813 A21 1.92069 -0.00001 -0.00054 0.00060 0.00006 1.92075 A22 1.90357 -0.00004 0.00015 -0.00065 -0.00050 1.90307 A23 1.92871 -0.00001 -0.00019 0.00023 0.00004 1.92876 A24 1.86532 0.00000 0.00014 -0.00021 -0.00008 1.86524 A25 1.93601 0.00000 0.00017 -0.00007 0.00010 1.93610 A26 1.90728 0.00001 0.00011 0.00003 0.00014 1.90742 A27 1.91565 0.00000 0.00008 0.00005 0.00013 1.91578 A28 1.90559 -0.00002 0.00015 -0.00036 -0.00020 1.90538 A29 1.93392 0.00000 -0.00054 0.00039 -0.00015 1.93377 A30 1.86381 0.00000 0.00004 -0.00006 -0.00001 1.86380 A31 1.89745 -0.00003 -0.00054 0.00028 -0.00026 1.89719 D1 0.25017 -0.00001 -0.00211 -0.00113 -0.00324 0.24693 D2 -2.89844 0.00000 -0.00141 -0.00080 -0.00221 -2.90065 D3 -1.88424 -0.00004 -0.00250 -0.00179 -0.00429 -1.88854 D4 1.25033 -0.00004 -0.00180 -0.00146 -0.00326 1.24708 D5 2.39143 -0.00004 -0.00233 -0.00182 -0.00416 2.38727 D6 -0.75718 -0.00004 -0.00163 -0.00149 -0.00312 -0.76030 D7 -0.77515 0.00001 0.00192 0.00052 0.00243 -0.77272 D8 1.32666 -0.00001 0.00228 0.00005 0.00233 1.32900 D9 -2.91808 0.00000 0.00244 0.00003 0.00247 -2.91560 D10 1.34478 0.00001 0.00197 0.00108 0.00305 1.34784 D11 -2.83658 -0.00001 0.00234 0.00061 0.00295 -2.83363 D12 -0.79814 0.00000 0.00250 0.00059 0.00309 -0.79505 D13 -2.89586 0.00002 0.00265 0.00068 0.00333 -2.89253 D14 -0.79404 0.00001 0.00302 0.00021 0.00323 -0.79081 D15 1.24440 0.00001 0.00318 0.00019 0.00337 1.24777 D16 0.01680 0.00001 0.00171 0.00041 0.00212 0.01892 D17 -3.12255 -0.00000 0.00075 0.00054 0.00130 -3.12125 D18 -3.11690 -0.00000 0.00092 0.00003 0.00095 -3.11595 D19 0.02694 -0.00001 -0.00004 0.00016 0.00013 0.02707 D20 -3.10400 0.00005 0.00086 0.00148 0.00234 -3.10165 D21 0.03057 0.00005 0.00158 0.00181 0.00338 0.03396 D22 0.25278 -0.00000 -0.00082 0.00084 0.00002 0.25280 D23 2.38705 -0.00003 -0.00123 0.00052 -0.00071 2.38634 D24 -1.87934 -0.00002 -0.00113 0.00073 -0.00040 -1.87974 D25 -2.89103 0.00000 0.00012 0.00071 0.00083 -2.89020 D26 -0.75675 -0.00002 -0.00029 0.00039 0.00010 -0.75665 D27 1.26004 -0.00001 -0.00019 0.00060 0.00041 1.26045 D28 -0.77874 -0.00000 0.00033 -0.00125 -0.00092 -0.77966 D29 1.32105 -0.00002 0.00079 -0.00204 -0.00125 1.31979 D30 -2.91853 -0.00001 0.00056 -0.00180 -0.00124 -2.91977 D31 -2.91242 0.00001 0.00040 -0.00087 -0.00047 -2.91289 D32 -0.81263 -0.00001 0.00086 -0.00166 -0.00080 -0.81343 D33 1.23097 -0.00000 0.00063 -0.00142 -0.00079 1.23019 D34 1.35824 -0.00002 0.00076 -0.00160 -0.00085 1.35739 D35 -2.82516 -0.00003 0.00122 -0.00239 -0.00118 -2.82634 D36 -0.78155 -0.00003 0.00099 -0.00215 -0.00117 -0.78272 D37 1.06324 0.00000 -0.00099 0.00055 -0.00044 1.06280 D38 -1.03958 -0.00000 -0.00133 0.00079 -0.00054 -1.04013 D39 -3.08763 0.00001 -0.00115 0.00084 -0.00031 -3.08795 D40 -1.03920 -0.00001 -0.00127 0.00081 -0.00046 -1.03966 D41 3.14117 -0.00002 -0.00161 0.00104 -0.00057 3.14060 D42 1.09312 -0.00001 -0.00143 0.00110 -0.00034 1.09278 D43 -3.08482 0.00001 -0.00142 0.00132 -0.00010 -3.08492 D44 1.09555 0.00001 -0.00176 0.00155 -0.00021 1.09534 D45 -0.95250 0.00002 -0.00158 0.00160 0.00002 -0.95248 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008934 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-1.139207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012332 -0.014183 0.012425 2 6 0 0.036534 -0.001631 1.517348 3 6 0 1.168808 -0.009309 2.234706 4 6 0 2.540853 -0.007737 1.601634 5 6 0 2.487191 0.359590 0.109932 6 6 0 1.348146 -0.385194 -0.597493 7 1 0 1.507777 -1.467657 -0.497183 8 1 0 1.345925 -0.163605 -1.671197 9 1 0 2.325940 1.441893 0.007397 10 1 0 3.448457 0.134367 -0.367595 11 1 0 3.195243 0.695918 2.134826 12 1 0 3.013647 -0.996169 1.722091 13 1 0 1.112163 -0.018421 3.323864 14 8 0 -1.226326 0.026362 2.064123 15 1 0 -1.146021 0.070328 3.032260 16 1 0 -0.336659 0.975248 -0.343495 17 1 0 -0.789626 -0.719349 -0.309832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505768 0.000000 3 C 2.516674 1.340413 0.000000 4 C 3.007388 2.505744 1.511055 0.000000 5 C 2.529196 2.849039 2.527624 1.537200 0.000000 6 C 1.536408 2.517936 2.862657 2.530056 1.533811 7 H 2.164029 2.893462 3.115268 2.757471 2.160248 8 H 2.168357 3.450733 3.912959 3.487631 2.179137 9 H 2.754578 3.099209 2.899284 2.165458 1.099043 10 H 3.484759 3.900349 3.462573 2.172971 1.096717 11 H 3.911185 3.293220 2.147967 1.098932 2.171325 12 H 3.611621 3.145509 2.154088 1.102290 2.171243 13 H 3.497161 2.102560 1.090668 2.237709 3.516099 14 O 2.384300 1.376431 2.401466 3.795615 4.209527 15 H 3.226731 1.923167 2.449667 3.955480 4.671606 16 H 1.100382 2.134549 3.143708 3.609689 2.925536 17 H 1.097859 2.129847 3.288509 3.905404 3.475319 6 7 8 9 10 6 C 0.000000 7 H 1.098759 0.000000 8 H 1.096333 1.762118 0.000000 9 H 2.158755 3.064225 2.521057 0.000000 10 H 2.175799 2.519824 2.491747 1.763600 0.000000 11 H 3.470755 3.802114 4.317935 2.416220 2.577124 12 H 2.920215 2.723072 3.871545 3.058965 2.415360 13 H 3.945535 4.105751 5.002634 3.821613 4.371325 14 O 3.725786 4.033324 4.539292 4.341941 5.270532 15 H 4.427581 4.676003 5.327947 4.804737 5.715972 16 H 2.180341 3.064858 2.427111 2.725860 3.877468 17 H 2.182768 2.423453 2.592825 3.805043 4.323599 11 12 13 14 15 11 H 0.000000 12 H 1.751139 0.000000 13 H 2.502661 2.671573 0.000000 14 O 4.472536 4.374920 2.656593 0.000000 15 H 4.476977 4.489631 2.278663 0.972457 0.000000 16 H 4.323706 4.402008 4.066446 2.736515 3.587432 17 H 4.884518 4.320905 4.160751 2.526352 3.452563 16 17 16 H 0.000000 17 H 1.754415 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.365783 -1.283605 0.081659 2 6 0 1.026525 0.067418 0.007543 3 6 0 0.361550 1.227405 -0.087029 4 6 0 -1.147195 1.308682 -0.106296 5 6 0 -1.801339 -0.006727 0.346229 6 6 0 -1.118157 -1.212984 -0.310112 7 1 0 -1.201406 -1.124723 -1.402152 8 1 0 -1.620741 -2.145776 -0.028592 9 1 0 -1.717697 -0.097716 1.438301 10 1 0 -2.872002 0.004631 0.108868 11 1 0 -1.483157 2.132513 0.538750 12 1 0 -1.498726 1.567170 -1.118547 13 1 0 0.921248 2.161038 -0.155036 14 8 0 2.398107 -0.037042 0.056665 15 1 0 2.779622 0.857344 0.042780 16 1 0 0.475936 -1.680503 1.102041 17 1 0 0.909059 -1.978779 -0.571701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323433 2.3288571 1.6398457 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7532262856 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.365783 -1.283605 0.081659 2 C 2 1.9255 1.100 1.026525 0.067418 0.007543 3 C 3 1.9255 1.100 0.361550 1.227405 -0.087029 4 C 4 1.9255 1.100 -1.147195 1.308682 -0.106296 5 C 5 1.9255 1.100 -1.801339 -0.006727 0.346229 6 C 6 1.9255 1.100 -1.118157 -1.212984 -0.310112 7 H 7 1.4430 1.100 -1.201406 -1.124723 -1.402152 8 H 8 1.4430 1.100 -1.620741 -2.145776 -0.028592 9 H 9 1.4430 1.100 -1.717697 -0.097716 1.438301 10 H 10 1.4430 1.100 -2.872002 0.004631 0.108868 11 H 11 1.4430 1.100 -1.483157 2.132513 0.538750 12 H 12 1.4430 1.100 -1.498726 1.567170 -1.118547 13 H 13 1.4430 1.100 0.921248 2.161038 -0.155036 14 O 14 1.7500 1.100 2.398107 -0.037042 0.056665 15 H 15 1.4430 1.100 2.779622 0.857344 0.042780 16 H 16 1.4430 1.100 0.475936 -1.680503 1.102041 17 H 17 1.4430 1.100 0.909059 -1.978779 -0.571701 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 -0.000095 0.000181 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1273 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1190 763. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872156720 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049391 0.000035918 0.000053461 2 6 -0.000047930 0.000018095 -0.000054669 3 6 0.000013455 -0.000028561 -0.000024974 4 6 0.000047843 0.000020021 0.000001356 5 6 0.000031213 -0.000023837 0.000008705 6 6 -0.000010959 -0.000008824 0.000028263 7 1 -0.000006677 -0.000001044 -0.000006308 8 1 -0.000018068 -0.000004442 0.000012376 9 1 0.000000585 0.000008887 0.000010879 10 1 -0.000007954 0.000020791 -0.000004758 11 1 -0.000010447 -0.000011016 -0.000005263 12 1 -0.000016279 0.000004475 -0.000013651 13 1 0.000002261 0.000002107 0.000002552 14 8 -0.000030638 -0.000028276 0.000029414 15 1 0.000031593 0.000024065 -0.000023932 16 1 -0.000022390 -0.000014220 0.000005883 17 1 -0.000004998 -0.000014138 -0.000019333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054669 RMS 0.000023121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060347 RMS 0.000014577 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.14D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 8.4853D-01 4.1425D-02 Trust test= 1.11D+00 RLast= 1.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00405 0.00581 0.01086 0.01361 0.01810 Eigenvalues --- 0.02033 0.02979 0.03062 0.04156 0.04254 Eigenvalues --- 0.04909 0.05260 0.05702 0.05998 0.07462 Eigenvalues --- 0.08051 0.08198 0.09217 0.09427 0.09565 Eigenvalues --- 0.11774 0.12182 0.16035 0.16183 0.18294 Eigenvalues --- 0.19798 0.20861 0.25340 0.28096 0.28423 Eigenvalues --- 0.28932 0.31277 0.31474 0.31904 0.31929 Eigenvalues --- 0.31947 0.31998 0.32012 0.32126 0.32416 Eigenvalues --- 0.33240 0.34279 0.49743 0.53202 0.57478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.55876543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47225 -0.49307 0.00406 0.01677 Iteration 1 RMS(Cart)= 0.00074961 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84549 -0.00006 -0.00004 -0.00019 -0.00023 2.84526 R2 2.90339 -0.00001 -0.00020 0.00013 -0.00007 2.90332 R3 2.07942 -0.00001 -0.00000 -0.00003 -0.00003 2.07939 R4 2.07465 0.00002 0.00017 -0.00008 0.00009 2.07474 R5 2.53301 0.00002 0.00030 -0.00025 0.00005 2.53306 R6 2.60108 0.00000 0.00029 -0.00018 0.00011 2.60119 R7 2.85548 0.00001 0.00001 0.00004 0.00004 2.85552 R8 2.06106 0.00000 0.00009 -0.00008 0.00001 2.06107 R9 2.90489 -0.00003 -0.00013 -0.00001 -0.00014 2.90475 R10 2.07668 -0.00002 0.00011 -0.00015 -0.00004 2.07664 R11 2.08303 -0.00001 0.00004 -0.00008 -0.00004 2.08298 R12 2.89848 0.00002 -0.00006 0.00010 0.00004 2.89852 R13 2.07689 0.00001 0.00003 0.00001 0.00004 2.07693 R14 2.07250 -0.00001 0.00014 -0.00015 -0.00002 2.07248 R15 2.07635 0.00000 -0.00002 0.00003 0.00001 2.07636 R16 2.07177 -0.00001 0.00010 -0.00013 -0.00004 2.07173 R17 1.83768 -0.00002 -0.00005 -0.00000 -0.00005 1.83762 A1 1.94984 0.00000 0.00022 -0.00018 0.00004 1.94988 A2 1.90217 -0.00000 -0.00007 0.00009 0.00002 1.90219 A3 1.89832 0.00001 -0.00013 0.00016 0.00003 1.89835 A4 1.92807 0.00001 0.00022 0.00005 0.00028 1.92834 A5 1.93404 -0.00001 -0.00038 0.00013 -0.00025 1.93378 A6 1.84827 -0.00001 0.00012 -0.00025 -0.00012 1.84815 A7 2.16789 -0.00002 -0.00021 0.00017 -0.00004 2.16786 A8 1.94702 0.00004 0.00056 -0.00036 0.00020 1.94722 A9 2.16826 -0.00002 -0.00035 0.00018 -0.00016 2.16809 A10 2.14455 0.00003 0.00011 -0.00002 0.00009 2.14464 A11 2.08359 -0.00001 0.00005 -0.00010 -0.00005 2.08354 A12 2.05505 -0.00001 -0.00015 0.00011 -0.00004 2.05501 A13 1.95531 -0.00002 -0.00020 0.00000 -0.00020 1.95511 A14 1.91568 0.00001 0.00007 -0.00005 0.00001 1.91569 A15 1.92063 -0.00000 -0.00012 0.00008 -0.00003 1.92060 A16 1.91624 0.00001 -0.00015 0.00022 0.00007 1.91631 A17 1.91271 0.00000 0.00018 -0.00016 0.00002 1.91273 A18 1.83976 0.00000 0.00024 -0.00010 0.00015 1.83991 A19 1.93634 -0.00002 0.00001 -0.00020 -0.00019 1.93615 A20 1.90813 -0.00000 0.00003 -0.00016 -0.00013 1.90800 A21 1.92075 0.00001 0.00011 0.00009 0.00020 1.92095 A22 1.90307 0.00001 -0.00030 0.00035 0.00006 1.90313 A23 1.92876 0.00001 0.00019 -0.00007 0.00012 1.92888 A24 1.86524 -0.00001 -0.00006 -0.00000 -0.00006 1.86518 A25 1.93610 0.00002 0.00007 0.00006 0.00014 1.93624 A26 1.90742 -0.00000 0.00006 -0.00007 -0.00001 1.90741 A27 1.91578 -0.00002 -0.00006 -0.00011 -0.00018 1.91560 A28 1.90538 -0.00000 -0.00014 0.00019 0.00005 1.90543 A29 1.93377 0.00000 0.00009 -0.00003 0.00006 1.93383 A30 1.86380 0.00000 -0.00001 -0.00005 -0.00006 1.86373 A31 1.89719 -0.00006 -0.00018 -0.00026 -0.00045 1.89674 D1 0.24693 -0.00001 -0.00104 -0.00001 -0.00104 0.24588 D2 -2.90065 -0.00000 -0.00070 -0.00020 -0.00090 -2.90154 D3 -1.88854 -0.00002 -0.00142 -0.00001 -0.00143 -1.88997 D4 1.24708 -0.00001 -0.00108 -0.00021 -0.00129 1.24579 D5 2.38727 -0.00001 -0.00146 0.00015 -0.00131 2.38596 D6 -0.76030 -0.00001 -0.00112 -0.00005 -0.00117 -0.76147 D7 -0.77272 -0.00001 0.00065 -0.00011 0.00054 -0.77218 D8 1.32900 0.00001 0.00055 0.00013 0.00068 1.32968 D9 -2.91560 -0.00001 0.00054 -0.00004 0.00050 -2.91510 D10 1.34784 -0.00000 0.00087 -0.00008 0.00079 1.34862 D11 -2.83363 0.00001 0.00077 0.00015 0.00093 -2.83270 D12 -0.79505 -0.00000 0.00076 -0.00001 0.00074 -0.79430 D13 -2.89253 -0.00001 0.00092 -0.00027 0.00065 -2.89188 D14 -0.79081 0.00000 0.00083 -0.00004 0.00079 -0.79002 D15 1.24777 -0.00001 0.00081 -0.00020 0.00061 1.24838 D16 0.01892 0.00000 0.00064 -0.00002 0.00062 0.01954 D17 -3.12125 0.00001 0.00046 -0.00022 0.00023 -3.12102 D18 -3.11595 -0.00000 0.00025 0.00021 0.00046 -3.11549 D19 0.02707 0.00000 0.00007 0.00000 0.00007 0.02713 D20 -3.10165 0.00002 0.00092 0.00063 0.00155 -3.10011 D21 0.03396 0.00003 0.00126 0.00043 0.00169 0.03565 D22 0.25280 0.00001 0.00016 0.00011 0.00027 0.25307 D23 2.38634 0.00001 -0.00011 0.00035 0.00024 2.38658 D24 -1.87974 0.00001 0.00016 0.00025 0.00041 -1.87933 D25 -2.89020 0.00000 0.00034 0.00031 0.00065 -2.88954 D26 -0.75665 0.00000 0.00007 0.00056 0.00062 -0.75603 D27 1.26045 0.00001 0.00034 0.00046 0.00079 1.26124 D28 -0.77966 0.00001 -0.00047 -0.00009 -0.00056 -0.78023 D29 1.31979 0.00001 -0.00081 0.00012 -0.00069 1.31910 D30 -2.91977 0.00000 -0.00080 0.00007 -0.00073 -2.92050 D31 -2.91289 0.00001 -0.00031 -0.00018 -0.00050 -2.91338 D32 -0.81343 0.00000 -0.00066 0.00003 -0.00063 -0.81406 D33 1.23019 -0.00000 -0.00064 -0.00002 -0.00066 1.22953 D34 1.35739 -0.00000 -0.00063 -0.00010 -0.00073 1.35666 D35 -2.82634 -0.00000 -0.00097 0.00011 -0.00086 -2.82719 D36 -0.78272 -0.00001 -0.00096 0.00007 -0.00089 -0.78361 D37 1.06280 0.00001 0.00010 0.00015 0.00025 1.06305 D38 -1.04013 -0.00000 0.00007 0.00007 0.00014 -1.03999 D39 -3.08795 -0.00001 0.00013 0.00003 0.00015 -3.08779 D40 -1.03966 0.00002 0.00024 0.00024 0.00049 -1.03918 D41 3.14060 0.00001 0.00022 0.00016 0.00038 3.14098 D42 1.09278 0.00000 0.00027 0.00012 0.00039 1.09317 D43 -3.08492 0.00001 0.00038 0.00007 0.00045 -3.08447 D44 1.09534 0.00000 0.00036 -0.00001 0.00035 1.09569 D45 -0.95248 0.00000 0.00041 -0.00005 0.00036 -0.95212 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004221 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.269190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012347 -0.014656 0.012395 2 6 0 0.036481 -0.001669 1.517193 3 6 0 1.168780 -0.009673 2.234557 4 6 0 2.540900 -0.008167 1.601596 5 6 0 2.487162 0.359882 0.110151 6 6 0 1.348293 -0.385054 -0.597443 7 1 0 1.508212 -1.467510 -0.497478 8 1 0 1.345914 -0.163210 -1.671074 9 1 0 2.325419 1.442196 0.008300 10 1 0 3.448482 0.135448 -0.367614 11 1 0 3.195418 0.695072 2.135131 12 1 0 3.013328 -0.996815 1.721523 13 1 0 1.112086 -0.018648 3.323719 14 8 0 -1.226328 0.026914 2.064203 15 1 0 -1.145405 0.072562 3.032184 16 1 0 -0.337601 0.974353 -0.343800 17 1 0 -0.789074 -0.720574 -0.309735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505646 0.000000 3 C 2.516563 1.340439 0.000000 4 C 3.007436 2.505850 1.511078 0.000000 5 C 2.529304 2.848916 2.527410 1.537126 0.000000 6 C 1.536372 2.517840 2.862405 2.529848 1.533833 7 H 2.163991 2.893714 3.115208 2.757215 2.160305 8 H 2.168181 3.450472 3.912660 3.487463 2.179182 9 H 2.754557 3.098506 2.898614 2.165313 1.099062 10 H 3.484863 3.900391 3.462571 2.173043 1.096707 11 H 3.911455 3.293354 2.147979 1.098908 2.171296 12 H 3.611158 3.145423 2.154068 1.102268 2.171175 13 H 3.497032 2.102559 1.090674 2.237707 3.515841 14 O 2.384407 1.376490 2.401438 3.795688 4.209418 15 H 3.226539 1.922905 2.449168 3.954990 4.670800 16 H 1.100365 2.134444 3.144109 3.610496 2.926248 17 H 1.097904 2.129796 3.288160 3.905053 3.475257 6 7 8 9 10 6 C 0.000000 7 H 1.098762 0.000000 8 H 1.096314 1.762063 0.000000 9 H 2.158830 3.064315 2.521320 0.000000 10 H 2.175899 2.520116 2.491785 1.763569 0.000000 11 H 3.470664 3.801849 4.317929 2.416300 2.577005 12 H 2.919623 2.722296 3.871031 3.058943 2.415755 13 H 3.945322 4.105809 5.002353 3.820766 4.371320 14 O 3.725957 4.034009 4.539260 4.341045 5.270614 15 H 4.427430 4.676753 5.327560 4.802749 5.715451 16 H 2.180496 3.064856 2.426918 2.726633 3.877983 17 H 2.182587 2.422950 2.592696 3.805100 4.323540 11 12 13 14 15 11 H 0.000000 12 H 1.751202 0.000000 13 H 2.502481 2.671810 0.000000 14 O 4.472506 4.374945 2.656433 0.000000 15 H 4.476044 4.489595 2.278064 0.972429 0.000000 16 H 4.324965 4.402248 4.066736 2.736048 3.586509 17 H 4.884424 4.319789 4.160420 2.526958 3.453181 16 17 16 H 0.000000 17 H 1.754357 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.365861 -1.283658 0.081135 2 6 0 1.026503 0.067299 0.007403 3 6 0 0.361446 1.227252 -0.087399 4 6 0 -1.147320 1.308586 -0.106557 5 6 0 -1.801166 -0.006620 0.346738 6 6 0 -1.118241 -1.212913 -0.309855 7 1 0 -1.202043 -1.124809 -1.401868 8 1 0 -1.620577 -2.145725 -0.028031 9 1 0 -1.716633 -0.097246 1.438791 10 1 0 -2.872026 0.004562 0.110304 11 1 0 -1.483189 2.132725 0.538102 12 1 0 -1.498907 1.566420 -1.118931 13 1 0 0.921137 2.160901 -0.155321 14 8 0 2.398155 -0.036825 0.056930 15 1 0 2.778990 0.857844 0.044672 16 1 0 0.476852 -1.681270 1.101130 17 1 0 0.908657 -1.978473 -0.573081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325187 2.3288603 1.6399138 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7570951180 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.365861 -1.283658 0.081135 2 C 2 1.9255 1.100 1.026503 0.067299 0.007403 3 C 3 1.9255 1.100 0.361446 1.227252 -0.087399 4 C 4 1.9255 1.100 -1.147320 1.308586 -0.106557 5 C 5 1.9255 1.100 -1.801166 -0.006620 0.346738 6 C 6 1.9255 1.100 -1.118241 -1.212913 -0.309855 7 H 7 1.4430 1.100 -1.202043 -1.124809 -1.401868 8 H 8 1.4430 1.100 -1.620577 -2.145725 -0.028031 9 H 9 1.4430 1.100 -1.716633 -0.097246 1.438791 10 H 10 1.4430 1.100 -2.872026 0.004562 0.110304 11 H 11 1.4430 1.100 -1.483189 2.132725 0.538102 12 H 12 1.4430 1.100 -1.498907 1.566420 -1.118931 13 H 13 1.4430 1.100 0.921137 2.160901 -0.155321 14 O 14 1.7500 1.100 2.398155 -0.036825 0.056930 15 H 15 1.4430 1.100 2.778990 0.857844 0.044672 16 H 16 1.4430 1.100 0.476852 -1.681270 1.101130 17 H 17 1.4430 1.100 0.908657 -1.978473 -0.573081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000036 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 276 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1035 383. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872156890 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 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 -0.000004845 -0.000003323 0.000023270 2 6 -0.000027603 0.000007295 0.000010061 3 6 0.000004259 -0.000005705 -0.000014537 4 6 0.000013475 0.000005130 0.000007352 5 6 0.000005435 -0.000002232 -0.000008131 6 6 0.000009590 0.000007272 -0.000006948 7 1 -0.000000142 0.000004265 0.000001738 8 1 -0.000005822 -0.000002645 -0.000002082 9 1 -0.000002597 -0.000002047 0.000000779 10 1 -0.000005794 0.000002994 -0.000003076 11 1 -0.000003579 -0.000008629 0.000004346 12 1 0.000001971 -0.000000594 -0.000009020 13 1 0.000001185 0.000004441 0.000001332 14 8 0.000028072 -0.000016170 -0.000005585 15 1 -0.000006220 0.000007110 0.000008202 16 1 -0.000005527 -0.000000763 -0.000001002 17 1 -0.000001858 0.000003602 -0.000006700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028072 RMS 0.000008840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017673 RMS 0.000004389 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.70D-07 DEPred=-1.27D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00369 0.00550 0.01092 0.01361 0.01811 Eigenvalues --- 0.01838 0.02980 0.03092 0.04170 0.04250 Eigenvalues --- 0.04909 0.05295 0.05605 0.05993 0.07535 Eigenvalues --- 0.08007 0.08202 0.08919 0.09328 0.09533 Eigenvalues --- 0.11860 0.12184 0.16051 0.17107 0.18095 Eigenvalues --- 0.19701 0.20924 0.25858 0.28180 0.28588 Eigenvalues --- 0.29053 0.31319 0.31395 0.31912 0.31926 Eigenvalues --- 0.31944 0.32000 0.32045 0.32170 0.32423 Eigenvalues --- 0.33257 0.33825 0.49981 0.53262 0.58885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.77192784D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.29491 -0.27951 -0.02890 0.01351 0.00000 Iteration 1 RMS(Cart)= 0.00021746 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84526 -0.00000 -0.00006 0.00002 -0.00003 2.84522 R2 2.90332 0.00001 -0.00003 0.00007 0.00004 2.90336 R3 2.07939 0.00000 -0.00002 0.00002 0.00000 2.07939 R4 2.07474 0.00000 0.00002 0.00000 0.00002 2.07475 R5 2.53306 0.00000 0.00003 -0.00001 0.00002 2.53308 R6 2.60119 -0.00002 0.00000 -0.00002 -0.00002 2.60117 R7 2.85552 0.00000 0.00001 0.00002 0.00002 2.85554 R8 2.06107 0.00000 0.00001 -0.00000 0.00001 2.06108 R9 2.90475 0.00000 -0.00003 0.00003 0.00000 2.90475 R10 2.07664 -0.00001 -0.00003 0.00001 -0.00002 2.07662 R11 2.08298 0.00000 -0.00002 0.00002 -0.00000 2.08298 R12 2.89852 -0.00000 0.00000 -0.00000 -0.00000 2.89852 R13 2.07693 -0.00000 0.00000 -0.00001 -0.00000 2.07692 R14 2.07248 -0.00000 -0.00002 0.00001 -0.00001 2.07247 R15 2.07636 -0.00000 -0.00001 0.00000 -0.00001 2.07635 R16 2.07173 0.00000 -0.00002 0.00003 0.00000 2.07174 R17 1.83762 0.00001 -0.00001 0.00002 0.00000 1.83763 A1 1.94988 0.00000 0.00002 0.00001 0.00003 1.94991 A2 1.90219 0.00000 0.00002 -0.00001 0.00000 1.90219 A3 1.89835 0.00000 0.00005 0.00004 0.00008 1.89843 A4 1.92834 -0.00000 0.00006 -0.00006 0.00001 1.92835 A5 1.93378 -0.00000 -0.00010 0.00005 -0.00005 1.93374 A6 1.84815 -0.00000 -0.00005 -0.00003 -0.00008 1.84807 A7 2.16786 -0.00001 -0.00007 0.00002 -0.00005 2.16781 A8 1.94722 0.00000 0.00013 -0.00009 0.00004 1.94726 A9 2.16809 0.00001 -0.00005 0.00007 0.00001 2.16810 A10 2.14464 0.00001 0.00007 -0.00001 0.00006 2.14470 A11 2.08354 -0.00001 -0.00003 -0.00001 -0.00004 2.08350 A12 2.05501 -0.00000 -0.00003 0.00001 -0.00002 2.05499 A13 1.95511 -0.00001 -0.00007 0.00000 -0.00007 1.95504 A14 1.91569 -0.00000 -0.00000 -0.00003 -0.00003 1.91567 A15 1.92060 0.00000 -0.00003 0.00005 0.00002 1.92062 A16 1.91631 0.00001 0.00005 0.00006 0.00011 1.91642 A17 1.91273 -0.00000 0.00001 -0.00006 -0.00005 1.91268 A18 1.83991 -0.00000 0.00005 -0.00003 0.00002 1.83993 A19 1.93615 -0.00000 -0.00009 0.00001 -0.00007 1.93608 A20 1.90800 0.00000 -0.00003 0.00002 -0.00001 1.90800 A21 1.92095 0.00000 0.00010 -0.00004 0.00005 1.92101 A22 1.90313 -0.00000 -0.00000 0.00001 0.00001 1.90314 A23 1.92888 0.00000 0.00005 -0.00004 0.00001 1.92889 A24 1.86518 -0.00000 -0.00003 0.00004 0.00001 1.86519 A25 1.93624 0.00000 0.00003 0.00002 0.00005 1.93629 A26 1.90741 -0.00000 -0.00001 -0.00003 -0.00004 1.90737 A27 1.91560 -0.00000 -0.00005 0.00005 -0.00001 1.91559 A28 1.90543 -0.00000 0.00000 -0.00007 -0.00007 1.90536 A29 1.93383 0.00000 0.00005 0.00003 0.00008 1.93391 A30 1.86373 0.00000 -0.00002 0.00001 -0.00002 1.86372 A31 1.89674 0.00002 -0.00010 0.00017 0.00007 1.89682 D1 0.24588 -0.00000 -0.00022 -0.00004 -0.00025 0.24563 D2 -2.90154 -0.00000 -0.00020 0.00001 -0.00020 -2.90174 D3 -1.88997 -0.00000 -0.00032 0.00003 -0.00029 -1.89025 D4 1.24579 -0.00000 -0.00031 0.00008 -0.00023 1.24556 D5 2.38596 -0.00000 -0.00029 0.00005 -0.00024 2.38572 D6 -0.76147 -0.00000 -0.00028 0.00010 -0.00018 -0.76165 D7 -0.77218 0.00000 0.00007 0.00011 0.00018 -0.77200 D8 1.32968 -0.00000 0.00008 0.00001 0.00010 1.32978 D9 -2.91510 -0.00000 0.00002 0.00003 0.00005 -2.91506 D10 1.34862 0.00000 0.00015 0.00006 0.00020 1.34883 D11 -2.83270 0.00000 0.00016 -0.00004 0.00012 -2.83258 D12 -0.79430 -0.00000 0.00010 -0.00002 0.00008 -0.79423 D13 -2.89188 -0.00000 0.00006 0.00002 0.00008 -2.89180 D14 -0.79002 -0.00000 0.00008 -0.00008 0.00000 -0.79002 D15 1.24838 -0.00001 0.00002 -0.00006 -0.00005 1.24833 D16 0.01954 -0.00000 0.00010 -0.00007 0.00003 0.01957 D17 -3.12102 0.00000 0.00004 -0.00010 -0.00006 -3.12108 D18 -3.11549 -0.00000 0.00009 -0.00012 -0.00004 -3.11553 D19 0.02713 -0.00000 0.00002 -0.00015 -0.00012 0.02701 D20 -3.10011 0.00001 0.00043 0.00011 0.00054 -3.09956 D21 0.03565 0.00001 0.00045 0.00015 0.00060 0.03625 D22 0.25307 0.00000 0.00014 0.00010 0.00024 0.25331 D23 2.38658 0.00001 0.00014 0.00017 0.00031 2.38689 D24 -1.87933 0.00001 0.00019 0.00014 0.00033 -1.87900 D25 -2.88954 0.00000 0.00020 0.00013 0.00032 -2.88922 D26 -0.75603 0.00001 0.00020 0.00019 0.00040 -0.75563 D27 1.26124 0.00000 0.00025 0.00016 0.00042 1.26166 D28 -0.78023 0.00000 -0.00020 -0.00004 -0.00024 -0.78046 D29 1.31910 -0.00000 -0.00028 -0.00000 -0.00028 1.31882 D30 -2.92050 0.00000 -0.00027 0.00003 -0.00024 -2.92074 D31 -2.91338 0.00000 -0.00018 -0.00005 -0.00023 -2.91362 D32 -0.81406 0.00000 -0.00025 -0.00002 -0.00027 -0.81433 D33 1.22953 0.00000 -0.00025 0.00002 -0.00023 1.22930 D34 1.35666 0.00000 -0.00028 -0.00001 -0.00029 1.35637 D35 -2.82719 -0.00000 -0.00035 0.00002 -0.00033 -2.82752 D36 -0.78361 0.00000 -0.00035 0.00006 -0.00029 -0.78390 D37 1.06305 -0.00000 0.00013 -0.00008 0.00006 1.06310 D38 -1.03999 -0.00000 0.00012 -0.00000 0.00012 -1.03987 D39 -3.08779 -0.00000 0.00012 0.00002 0.00013 -3.08766 D40 -1.03918 0.00000 0.00022 -0.00012 0.00010 -1.03907 D41 3.14098 0.00000 0.00021 -0.00005 0.00017 3.14114 D42 1.09317 0.00000 0.00021 -0.00003 0.00018 1.09335 D43 -3.08447 0.00000 0.00023 -0.00015 0.00008 -3.08438 D44 1.09569 0.00000 0.00022 -0.00007 0.00014 1.09583 D45 -0.95212 0.00000 0.00021 -0.00005 0.00016 -0.95196 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.384960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5364 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3765 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0907 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5371 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1023 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5338 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9724 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7199 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.9872 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.7675 -DE/DX = 0.0 ! ! A4 A(6,1,16) 110.4859 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.7977 -DE/DX = 0.0 ! ! A6 A(16,1,17) 105.8909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.209 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.5676 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.2225 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8788 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.378 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.7432 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0197 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.7612 -DE/DX = 0.0 ! ! A15 A(3,4,12) 110.0423 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.7965 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.5914 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.4192 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9335 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.3206 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.0625 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0412 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.5166 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.867 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.9386 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.2866 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.756 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.1731 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.8004 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.784 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.6755 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.0881 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -166.2462 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -108.2872 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 71.3785 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 136.7053 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -43.629 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -44.2425 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.1852 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.0232 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 77.2704 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -162.302 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) -45.5103 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -165.6925 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -45.2649 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 71.5268 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.1195 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -178.8213 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -178.5045 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 1.5547 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -177.623 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) 2.0426 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 14.4998 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 136.7409 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -107.678 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -165.5585 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -43.3174 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) 72.2637 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -44.7036 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 75.5789 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -167.3323 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -166.9246 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -46.6421 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) 70.4467 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 77.7311 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) -161.9863 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -44.8975 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 60.9081 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -59.5868 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.9174 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -59.5404 -DE/DX = 0.0 ! ! D41 D(9,5,6,7) 179.9648 -DE/DX = 0.0 ! ! D42 D(9,5,6,8) 62.6341 -DE/DX = 0.0 ! ! D43 D(10,5,6,1) -176.7269 -DE/DX = 0.0 ! ! D44 D(10,5,6,7) 62.7782 -DE/DX = 0.0 ! ! D45 D(10,5,6,8) -54.5524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012347 -0.014656 0.012395 2 6 0 0.036481 -0.001669 1.517193 3 6 0 1.168780 -0.009673 2.234557 4 6 0 2.540900 -0.008167 1.601596 5 6 0 2.487162 0.359882 0.110151 6 6 0 1.348293 -0.385054 -0.597443 7 1 0 1.508212 -1.467510 -0.497478 8 1 0 1.345914 -0.163210 -1.671074 9 1 0 2.325419 1.442196 0.008300 10 1 0 3.448482 0.135448 -0.367614 11 1 0 3.195418 0.695072 2.135131 12 1 0 3.013328 -0.996815 1.721523 13 1 0 1.112086 -0.018648 3.323719 14 8 0 -1.226328 0.026914 2.064203 15 1 0 -1.145405 0.072562 3.032184 16 1 0 -0.337601 0.974353 -0.343800 17 1 0 -0.789074 -0.720574 -0.309735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505646 0.000000 3 C 2.516563 1.340439 0.000000 4 C 3.007436 2.505850 1.511078 0.000000 5 C 2.529304 2.848916 2.527410 1.537126 0.000000 6 C 1.536372 2.517840 2.862405 2.529848 1.533833 7 H 2.163991 2.893714 3.115208 2.757215 2.160305 8 H 2.168181 3.450472 3.912660 3.487463 2.179182 9 H 2.754557 3.098506 2.898614 2.165313 1.099062 10 H 3.484863 3.900391 3.462571 2.173043 1.096707 11 H 3.911455 3.293354 2.147979 1.098908 2.171296 12 H 3.611158 3.145423 2.154068 1.102268 2.171175 13 H 3.497032 2.102559 1.090674 2.237707 3.515841 14 O 2.384407 1.376490 2.401438 3.795688 4.209418 15 H 3.226539 1.922905 2.449168 3.954990 4.670800 16 H 1.100365 2.134444 3.144109 3.610496 2.926248 17 H 1.097904 2.129796 3.288160 3.905053 3.475257 6 7 8 9 10 6 C 0.000000 7 H 1.098762 0.000000 8 H 1.096314 1.762063 0.000000 9 H 2.158830 3.064315 2.521320 0.000000 10 H 2.175899 2.520116 2.491785 1.763569 0.000000 11 H 3.470664 3.801849 4.317929 2.416300 2.577005 12 H 2.919623 2.722296 3.871031 3.058943 2.415755 13 H 3.945322 4.105809 5.002353 3.820766 4.371320 14 O 3.725957 4.034009 4.539260 4.341045 5.270614 15 H 4.427430 4.676753 5.327560 4.802749 5.715451 16 H 2.180496 3.064856 2.426918 2.726633 3.877983 17 H 2.182587 2.422950 2.592696 3.805100 4.323540 11 12 13 14 15 11 H 0.000000 12 H 1.751202 0.000000 13 H 2.502481 2.671810 0.000000 14 O 4.472506 4.374945 2.656433 0.000000 15 H 4.476044 4.489595 2.278064 0.972429 0.000000 16 H 4.324965 4.402248 4.066736 2.736048 3.586509 17 H 4.884424 4.319789 4.160420 2.526958 3.453181 16 17 16 H 0.000000 17 H 1.754357 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.365861 -1.283658 0.081135 2 6 0 1.026503 0.067299 0.007403 3 6 0 0.361446 1.227252 -0.087399 4 6 0 -1.147320 1.308586 -0.106557 5 6 0 -1.801166 -0.006620 0.346738 6 6 0 -1.118241 -1.212913 -0.309855 7 1 0 -1.202043 -1.124809 -1.401868 8 1 0 -1.620577 -2.145725 -0.028031 9 1 0 -1.716633 -0.097246 1.438791 10 1 0 -2.872026 0.004562 0.110304 11 1 0 -1.483189 2.132725 0.538102 12 1 0 -1.498907 1.566420 -1.118931 13 1 0 0.921137 2.160901 -0.155321 14 8 0 2.398155 -0.036825 0.056930 15 1 0 2.778990 0.857844 0.044672 16 1 0 0.476852 -1.681270 1.101130 17 1 0 0.908657 -1.978473 -0.573081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325187 2.3288603 1.6399138 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16844 -10.23445 -10.18414 -10.18086 -10.17921 Alpha occ. eigenvalues -- -10.17676 -10.16603 -1.04473 -0.82222 -0.73848 Alpha occ. eigenvalues -- -0.72623 -0.62238 -0.60193 -0.54245 -0.49489 Alpha occ. eigenvalues -- -0.45836 -0.44105 -0.42422 -0.39948 -0.39174 Alpha occ. eigenvalues -- -0.38226 -0.35558 -0.34594 -0.32308 -0.31967 Alpha occ. eigenvalues -- -0.30935 -0.20984 Alpha virt. eigenvalues -- 0.04622 0.08888 0.09489 0.13155 0.13628 Alpha virt. eigenvalues -- 0.15559 0.17214 0.17358 0.17848 0.19853 Alpha virt. eigenvalues -- 0.20499 0.21451 0.24127 0.25503 0.26918 Alpha virt. eigenvalues -- 0.29543 0.35295 0.45277 0.51875 0.53591 Alpha virt. eigenvalues -- 0.54243 0.56949 0.57287 0.60981 0.62263 Alpha virt. eigenvalues -- 0.64394 0.65285 0.66898 0.67397 0.70125 Alpha virt. eigenvalues -- 0.72508 0.75260 0.79769 0.82278 0.82989 Alpha virt. eigenvalues -- 0.85686 0.86384 0.87799 0.89671 0.90578 Alpha virt. eigenvalues -- 0.94106 0.94704 0.95943 0.96475 0.97925 Alpha virt. eigenvalues -- 0.99535 1.00701 1.06363 1.12131 1.16943 Alpha virt. eigenvalues -- 1.22932 1.31271 1.37770 1.42312 1.48478 Alpha virt. eigenvalues -- 1.49483 1.55257 1.63775 1.65691 1.73389 Alpha virt. eigenvalues -- 1.73747 1.77693 1.82703 1.85762 1.87222 Alpha virt. eigenvalues -- 1.89486 1.92219 1.93487 1.96970 1.99314 Alpha virt. eigenvalues -- 1.99814 2.03824 2.14799 2.17591 2.21438 Alpha virt. eigenvalues -- 2.24910 2.34912 2.37158 2.38056 2.39893 Alpha virt. eigenvalues -- 2.41569 2.46707 2.50197 2.53330 2.57505 Alpha virt. eigenvalues -- 2.60152 2.68653 2.71903 2.83254 2.99625 Alpha virt. eigenvalues -- 3.10362 3.90780 4.12444 4.21470 4.26828 Alpha virt. eigenvalues -- 4.44679 4.49724 4.64541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118224 0.385342 -0.070108 -0.022221 -0.036701 0.349756 2 C 0.385342 4.490462 0.675678 -0.008224 -0.017088 -0.029326 3 C -0.070108 0.675678 5.105216 0.341251 -0.038812 -0.007441 4 C -0.022221 -0.008224 0.341251 5.023975 0.376635 -0.042059 5 C -0.036701 -0.017088 -0.038812 0.376635 5.002574 0.371791 6 C 0.349756 -0.029326 -0.007441 -0.042059 0.371791 5.015888 7 H -0.038335 -0.003260 0.000675 -0.003904 -0.042567 0.377100 8 H -0.031800 0.004131 0.000306 0.004736 -0.033181 0.371021 9 H -0.002477 -0.000213 -0.000651 -0.040738 0.378090 -0.045539 10 H 0.004802 0.000581 0.004375 -0.032188 0.368673 -0.034208 11 H -0.000191 0.001401 -0.034879 0.370409 -0.033791 0.005940 12 H 0.001273 -0.004925 -0.036005 0.361208 -0.031371 -0.006648 13 H 0.006474 -0.040422 0.350040 -0.045750 0.004334 -0.000136 14 O -0.062854 0.281022 -0.056161 0.003936 -0.000150 0.002313 15 H 0.007355 -0.026191 -0.003345 0.000031 0.000041 -0.000288 16 H 0.356680 -0.031544 -0.002209 0.000925 -0.005357 -0.028464 17 H 0.359634 -0.034645 0.002647 -0.000068 0.005415 -0.031789 7 8 9 10 11 12 1 C -0.038335 -0.031800 -0.002477 0.004802 -0.000191 0.001273 2 C -0.003260 0.004131 -0.000213 0.000581 0.001401 -0.004925 3 C 0.000675 0.000306 -0.000651 0.004375 -0.034879 -0.036005 4 C -0.003904 0.004736 -0.040738 -0.032188 0.370409 0.361208 5 C -0.042567 -0.033181 0.378090 0.368673 -0.033791 -0.031371 6 C 0.377100 0.371021 -0.045539 -0.034208 0.005940 -0.006648 7 H 0.600320 -0.036143 0.005955 -0.003562 0.000042 0.003472 8 H -0.036143 0.596587 -0.003721 -0.003220 -0.000136 -0.000179 9 H 0.005955 -0.003721 0.606061 -0.035911 -0.006412 0.005756 10 H -0.003562 -0.003220 -0.035911 0.602238 -0.001232 -0.004603 11 H 0.000042 -0.000136 -0.006412 -0.001232 0.605981 -0.043489 12 H 0.003472 -0.000179 0.005756 -0.004603 -0.043489 0.614385 13 H -0.000055 0.000008 -0.000031 -0.000130 -0.003592 0.001208 14 O -0.000015 -0.000050 -0.000050 0.000001 -0.000027 -0.000030 15 H -0.000002 0.000005 -0.000001 -0.000001 -0.000014 0.000000 16 H 0.005214 -0.004909 0.002952 -0.000160 0.000096 -0.000067 17 H -0.005307 -0.001619 0.000112 -0.000118 -0.000010 0.000117 13 14 15 16 17 1 C 0.006474 -0.062854 0.007355 0.356680 0.359634 2 C -0.040422 0.281022 -0.026191 -0.031544 -0.034645 3 C 0.350040 -0.056161 -0.003345 -0.002209 0.002647 4 C -0.045750 0.003936 0.000031 0.000925 -0.000068 5 C 0.004334 -0.000150 0.000041 -0.005357 0.005415 6 C -0.000136 0.002313 -0.000288 -0.028464 -0.031789 7 H -0.000055 -0.000015 -0.000002 0.005214 -0.005307 8 H 0.000008 -0.000050 0.000005 -0.004909 -0.001619 9 H -0.000031 -0.000050 -0.000001 0.002952 0.000112 10 H -0.000130 0.000001 -0.000001 -0.000160 -0.000118 11 H -0.003592 -0.000027 -0.000014 0.000096 -0.000010 12 H 0.001208 -0.000030 0.000000 -0.000067 0.000117 13 H 0.608172 -0.007522 0.007899 -0.000188 -0.000160 14 O -0.007522 8.255748 0.238613 0.002029 0.002403 15 H 0.007899 0.238613 0.354158 -0.000277 -0.000130 16 H -0.000188 0.002029 -0.000277 0.586181 -0.037656 17 H -0.000160 0.002403 -0.000130 -0.037656 0.587921 Mulliken charges: 1 1 C -0.324854 2 C 0.357219 3 C -0.230576 4 C -0.287955 5 C -0.268535 6 C -0.267910 7 H 0.140372 8 H 0.138164 9 H 0.136817 10 H 0.134663 11 H 0.139902 12 H 0.139897 13 H 0.119849 14 O -0.659206 15 H 0.422145 16 H 0.156754 17 H 0.153252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014847 2 C 0.357219 3 C -0.110726 4 C -0.008155 5 C 0.002945 6 C 0.010626 14 O -0.237061 Electronic spatial extent (au): = 772.0209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4067 Y= 1.0266 Z= 0.0032 Tot= 1.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1299 YY= -40.4136 ZZ= -43.9797 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0445 YY= 1.7608 ZZ= -1.8053 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7943 YYY= 1.9653 ZZZ= 0.5779 XYY= 8.2015 XXY= 14.5320 XXZ= -0.6192 XZZ= 2.0731 YZZ= -1.5212 YYZ= 0.4254 XYZ= 0.3870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.9355 YYYY= -339.8583 ZZZZ= -81.6934 XXXY= 44.3975 XXXZ= 1.6049 YYYX= 7.7013 YYYZ= 0.2480 ZZZX= 1.3482 ZZZY= -0.5677 XXYY= -139.4817 XXZZ= -110.8394 YYZZ= -72.2418 XXYZ= 0.7484 YYXZ= -1.5523 ZZXY= -1.1275 N-N= 3.077570951180D+02 E-N=-1.335705834387D+03 KE= 3.068952691729D+02 B after Tr= -0.015742 -0.001059 0.011190 Rot= 0.999998 0.000266 -0.001767 -0.000568 Ang= 0.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 O,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50564565 B2=1.3404394 B3=1.51107777 B4=1.53712598 B5=1.53637179 B6=1.09876205 B7=1.09631372 B8=1.09906235 B9=1.09670749 B10=1.09890816 B11=1.10226799 B12=1.09067351 B13=1.37649025 B14=0.9724292 B15=1.10036541 B16=1.097904 A1=124.20895372 A2=122.8787745 A3=112.01970102 A4=111.71991172 A5=109.28656455 A6=109.75599555 A7=109.32057316 A8=110.06248564 A9=109.76123781 A10=110.04233028 A11=119.37798921 A12=124.22251721 A13=108.67545565 A14=108.98720091 A15=108.76747123 D1=1.11945437 D2=14.49980154 D3=14.08805523 D4=76.1851633 D5=-167.02318003 D6=75.5789381 D7=-167.33226304 D8=136.74088985 D9=-107.67795158 D10=-178.82133309 D11=-178.50454837 D12=2.04262242 D13=-108.28719089 D14=136.7052804 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\18-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\C6H10O cyclohexanone enol in water\\0,1\C,-0.0123468502,-0.01465 59412,0.0123950342\C,0.0364810092,-0.00166852,1.517192694\C,1.16878023 73,-0.0096733902,2.2345574217\C,2.5409003156,-0.0081671409,1.601595925 7\C,2.4871615261,0.3598823487,0.1101509892\C,1.3482928814,-0.385054347 9,-0.5974433269\H,1.508212489,-1.4675101877,-0.4974777529\H,1.34591440 5,-0.1632102863,-1.6710742364\H,2.3254188356,1.4421963771,0.008299679\ H,3.448481874,0.1354475972,-0.3676141753\H,3.1954183898,0.6950719541,2 .135131305\H,3.0133282446,-0.9968147016,1.7215233214\H,1.1120856108,-0 .0186476719,3.3237194344\O,-1.226328406,0.0269144912,2.0642034814\H,-1 .145405182,0.0725616576,3.0321840212\H,-0.3376008305,0.9743530932,-0.3 438001631\H,-0.7890737516,-0.7205744051,-0.3097348104\\Version=ES64L-G 16RevC.01\State=1-A\HF=-309.8721569\RMSD=2.962e-09\RMSF=8.840e-06\Dipo le=0.3296231,0.0306797,0.2813339\Quadrupole=-2.5072924,-1.3424348,3.84 97272,-0.1325883,-1.3945027,0.1659907\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 19 minutes 45.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 41.7 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:43:02 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.chk" ---------------------------------- C6H10O cyclohexanone enol in water ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0123468502,-0.0146559412,0.0123950342 C,0,0.0364810092,-0.00166852,1.517192694 C,0,1.1687802373,-0.0096733902,2.2345574217 C,0,2.5409003156,-0.0081671409,1.6015959257 C,0,2.4871615261,0.3598823487,0.1101509892 C,0,1.3482928814,-0.3850543479,-0.5974433269 H,0,1.508212489,-1.4675101877,-0.4974777529 H,0,1.345914405,-0.1632102863,-1.6710742364 H,0,2.3254188356,1.4421963771,0.008299679 H,0,3.448481874,0.1354475972,-0.3676141753 H,0,3.1954183898,0.6950719541,2.135131305 H,0,3.0133282446,-0.9968147016,1.7215233214 H,0,1.1120856108,-0.0186476719,3.3237194344 O,0,-1.226328406,0.0269144912,2.0642034814 H,0,-1.145405182,0.0725616576,3.0321840212 H,0,-0.3376008305,0.9743530932,-0.3438001631 H,0,-0.7890737516,-0.7205744051,-0.3097348104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5364 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3404 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3765 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5371 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5338 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9724 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7199 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.9872 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.7675 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 110.4859 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 110.7977 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 105.8909 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.209 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.5676 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 124.2225 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.8788 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.378 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.7432 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.0197 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 109.7612 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 110.0423 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 109.7965 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 109.5914 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 105.4192 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9335 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.3206 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 110.0625 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.0412 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.5166 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.867 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.9386 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.2866 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.756 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.1731 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.8004 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.784 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.6755 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 14.0881 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -166.2462 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -108.2872 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 71.3785 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 136.7053 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -43.629 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -44.2425 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 76.1852 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -167.0232 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) 77.2704 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) -162.302 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) -45.5103 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -165.6925 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) -45.2649 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 71.5268 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.1195 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -178.8213 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -178.5045 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 1.5547 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -177.623 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) 2.0426 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 14.4998 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 136.7409 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -107.678 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -165.5585 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,11) -43.3174 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,12) 72.2637 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -44.7036 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 75.5789 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -167.3323 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -166.9246 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) -46.6421 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,10) 70.4467 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 77.7311 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,9) -161.9863 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,10) -44.8975 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 60.9081 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -59.5868 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -176.9174 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -59.5404 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,7) 179.9648 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,8) 62.6341 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,1) -176.7269 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,7) 62.7782 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,8) -54.5524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012347 -0.014656 0.012395 2 6 0 0.036481 -0.001669 1.517193 3 6 0 1.168780 -0.009673 2.234557 4 6 0 2.540900 -0.008167 1.601596 5 6 0 2.487162 0.359882 0.110151 6 6 0 1.348293 -0.385054 -0.597443 7 1 0 1.508212 -1.467510 -0.497478 8 1 0 1.345914 -0.163210 -1.671074 9 1 0 2.325419 1.442196 0.008300 10 1 0 3.448482 0.135448 -0.367614 11 1 0 3.195418 0.695072 2.135131 12 1 0 3.013328 -0.996815 1.721523 13 1 0 1.112086 -0.018648 3.323719 14 8 0 -1.226328 0.026914 2.064203 15 1 0 -1.145405 0.072562 3.032184 16 1 0 -0.337601 0.974353 -0.343800 17 1 0 -0.789074 -0.720574 -0.309735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505646 0.000000 3 C 2.516563 1.340439 0.000000 4 C 3.007436 2.505850 1.511078 0.000000 5 C 2.529304 2.848916 2.527410 1.537126 0.000000 6 C 1.536372 2.517840 2.862405 2.529848 1.533833 7 H 2.163991 2.893714 3.115208 2.757215 2.160305 8 H 2.168181 3.450472 3.912660 3.487463 2.179182 9 H 2.754557 3.098506 2.898614 2.165313 1.099062 10 H 3.484863 3.900391 3.462571 2.173043 1.096707 11 H 3.911455 3.293354 2.147979 1.098908 2.171296 12 H 3.611158 3.145423 2.154068 1.102268 2.171175 13 H 3.497032 2.102559 1.090674 2.237707 3.515841 14 O 2.384407 1.376490 2.401438 3.795688 4.209418 15 H 3.226539 1.922905 2.449168 3.954990 4.670800 16 H 1.100365 2.134444 3.144109 3.610496 2.926248 17 H 1.097904 2.129796 3.288160 3.905053 3.475257 6 7 8 9 10 6 C 0.000000 7 H 1.098762 0.000000 8 H 1.096314 1.762063 0.000000 9 H 2.158830 3.064315 2.521320 0.000000 10 H 2.175899 2.520116 2.491785 1.763569 0.000000 11 H 3.470664 3.801849 4.317929 2.416300 2.577005 12 H 2.919623 2.722296 3.871031 3.058943 2.415755 13 H 3.945322 4.105809 5.002353 3.820766 4.371320 14 O 3.725957 4.034009 4.539260 4.341045 5.270614 15 H 4.427430 4.676753 5.327560 4.802749 5.715451 16 H 2.180496 3.064856 2.426918 2.726633 3.877983 17 H 2.182587 2.422950 2.592696 3.805100 4.323540 11 12 13 14 15 11 H 0.000000 12 H 1.751202 0.000000 13 H 2.502481 2.671810 0.000000 14 O 4.472506 4.374945 2.656433 0.000000 15 H 4.476044 4.489595 2.278064 0.972429 0.000000 16 H 4.324965 4.402248 4.066736 2.736048 3.586509 17 H 4.884424 4.319789 4.160420 2.526958 3.453181 16 17 16 H 0.000000 17 H 1.754357 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 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 0.365861 -1.283658 0.081135 2 6 0 1.026503 0.067299 0.007403 3 6 0 0.361446 1.227252 -0.087399 4 6 0 -1.147320 1.308586 -0.106557 5 6 0 -1.801166 -0.006620 0.346738 6 6 0 -1.118241 -1.212913 -0.309855 7 1 0 -1.202043 -1.124809 -1.401868 8 1 0 -1.620577 -2.145725 -0.028031 9 1 0 -1.716633 -0.097246 1.438791 10 1 0 -2.872026 0.004562 0.110304 11 1 0 -1.483189 2.132725 0.538102 12 1 0 -1.498907 1.566420 -1.118931 13 1 0 0.921137 2.160901 -0.155321 14 8 0 2.398155 -0.036825 0.056930 15 1 0 2.778990 0.857844 0.044672 16 1 0 0.476852 -1.681270 1.101130 17 1 0 0.908657 -1.978473 -0.573081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325187 2.3288603 1.6399138 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7570951180 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 17. 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 0.365861 -1.283658 0.081135 2 C 2 1.9255 1.100 1.026503 0.067299 0.007403 3 C 3 1.9255 1.100 0.361446 1.227252 -0.087399 4 C 4 1.9255 1.100 -1.147320 1.308586 -0.106557 5 C 5 1.9255 1.100 -1.801166 -0.006620 0.346738 6 C 6 1.9255 1.100 -1.118241 -1.212913 -0.309855 7 H 7 1.4430 1.100 -1.202043 -1.124809 -1.401868 8 H 8 1.4430 1.100 -1.620577 -2.145725 -0.028031 9 H 9 1.4430 1.100 -1.716633 -0.097246 1.438791 10 H 10 1.4430 1.100 -2.872026 0.004562 0.110304 11 H 11 1.4430 1.100 -1.483189 2.132725 0.538102 12 H 12 1.4430 1.100 -1.498907 1.566420 -1.118931 13 H 13 1.4430 1.100 0.921137 2.160901 -0.155321 14 O 14 1.7500 1.100 2.398155 -0.036825 0.056930 15 H 15 1.4430 1.100 2.778990 0.857844 0.044672 16 H 16 1.4430 1.100 0.476852 -1.681270 1.101130 17 H 17 1.4430 1.100 0.908657 -1.978473 -0.573081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556914/Gau-17350.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= 5116908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1299 215. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1276 314. Error on total polarization charges = 0.00748 SCF Done: E(RB3LYP) = -309.872156890 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=42408717. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.90D-15 1.85D-09 XBig12= 5.39D+01 3.75D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 4.49D+00 6.13D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 3.35D-02 3.73D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 6.49D-05 1.31D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 5.01D-08 2.62D-05. 23 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 2.21D-11 5.16D-07. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 1.30D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 81.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16844 -10.23445 -10.18414 -10.18086 -10.17921 Alpha occ. eigenvalues -- -10.17676 -10.16603 -1.04473 -0.82222 -0.73848 Alpha occ. eigenvalues -- -0.72623 -0.62238 -0.60193 -0.54245 -0.49489 Alpha occ. eigenvalues -- -0.45836 -0.44105 -0.42422 -0.39948 -0.39174 Alpha occ. eigenvalues -- -0.38226 -0.35558 -0.34594 -0.32308 -0.31967 Alpha occ. eigenvalues -- -0.30935 -0.20984 Alpha virt. eigenvalues -- 0.04622 0.08888 0.09489 0.13155 0.13628 Alpha virt. eigenvalues -- 0.15559 0.17214 0.17358 0.17848 0.19853 Alpha virt. eigenvalues -- 0.20499 0.21451 0.24127 0.25503 0.26918 Alpha virt. eigenvalues -- 0.29543 0.35295 0.45277 0.51875 0.53591 Alpha virt. eigenvalues -- 0.54243 0.56949 0.57287 0.60981 0.62263 Alpha virt. eigenvalues -- 0.64394 0.65285 0.66898 0.67397 0.70125 Alpha virt. eigenvalues -- 0.72508 0.75260 0.79769 0.82278 0.82989 Alpha virt. eigenvalues -- 0.85686 0.86384 0.87799 0.89671 0.90578 Alpha virt. eigenvalues -- 0.94106 0.94704 0.95943 0.96475 0.97925 Alpha virt. eigenvalues -- 0.99535 1.00701 1.06363 1.12131 1.16943 Alpha virt. eigenvalues -- 1.22932 1.31271 1.37770 1.42312 1.48478 Alpha virt. eigenvalues -- 1.49483 1.55257 1.63775 1.65691 1.73389 Alpha virt. eigenvalues -- 1.73747 1.77693 1.82703 1.85762 1.87222 Alpha virt. eigenvalues -- 1.89486 1.92219 1.93487 1.96970 1.99314 Alpha virt. eigenvalues -- 1.99814 2.03824 2.14799 2.17591 2.21438 Alpha virt. eigenvalues -- 2.24910 2.34912 2.37158 2.38056 2.39893 Alpha virt. eigenvalues -- 2.41569 2.46707 2.50197 2.53330 2.57505 Alpha virt. eigenvalues -- 2.60152 2.68653 2.71903 2.83254 2.99625 Alpha virt. eigenvalues -- 3.10362 3.90780 4.12444 4.21470 4.26828 Alpha virt. eigenvalues -- 4.44679 4.49724 4.64541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118224 0.385342 -0.070108 -0.022221 -0.036701 0.349756 2 C 0.385342 4.490462 0.675678 -0.008224 -0.017088 -0.029326 3 C -0.070108 0.675678 5.105216 0.341251 -0.038812 -0.007441 4 C -0.022221 -0.008224 0.341251 5.023975 0.376635 -0.042059 5 C -0.036701 -0.017088 -0.038812 0.376635 5.002574 0.371791 6 C 0.349756 -0.029326 -0.007441 -0.042059 0.371791 5.015888 7 H -0.038335 -0.003260 0.000675 -0.003904 -0.042567 0.377100 8 H -0.031800 0.004131 0.000306 0.004736 -0.033181 0.371021 9 H -0.002477 -0.000213 -0.000651 -0.040738 0.378090 -0.045539 10 H 0.004802 0.000581 0.004375 -0.032188 0.368673 -0.034208 11 H -0.000191 0.001401 -0.034879 0.370409 -0.033791 0.005940 12 H 0.001273 -0.004925 -0.036005 0.361208 -0.031371 -0.006648 13 H 0.006474 -0.040422 0.350040 -0.045750 0.004334 -0.000136 14 O -0.062854 0.281022 -0.056161 0.003936 -0.000150 0.002313 15 H 0.007355 -0.026191 -0.003345 0.000031 0.000041 -0.000288 16 H 0.356680 -0.031544 -0.002209 0.000925 -0.005357 -0.028464 17 H 0.359634 -0.034645 0.002647 -0.000068 0.005415 -0.031789 7 8 9 10 11 12 1 C -0.038335 -0.031800 -0.002477 0.004802 -0.000191 0.001273 2 C -0.003260 0.004131 -0.000213 0.000581 0.001401 -0.004925 3 C 0.000675 0.000306 -0.000651 0.004375 -0.034879 -0.036005 4 C -0.003904 0.004736 -0.040738 -0.032188 0.370409 0.361208 5 C -0.042567 -0.033181 0.378090 0.368673 -0.033791 -0.031371 6 C 0.377100 0.371021 -0.045539 -0.034208 0.005940 -0.006648 7 H 0.600320 -0.036143 0.005955 -0.003562 0.000042 0.003472 8 H -0.036143 0.596587 -0.003721 -0.003220 -0.000136 -0.000179 9 H 0.005955 -0.003721 0.606061 -0.035911 -0.006412 0.005756 10 H -0.003562 -0.003220 -0.035911 0.602238 -0.001232 -0.004603 11 H 0.000042 -0.000136 -0.006412 -0.001232 0.605982 -0.043489 12 H 0.003472 -0.000179 0.005756 -0.004603 -0.043489 0.614386 13 H -0.000055 0.000008 -0.000031 -0.000130 -0.003592 0.001208 14 O -0.000015 -0.000050 -0.000050 0.000001 -0.000027 -0.000030 15 H -0.000002 0.000005 -0.000001 -0.000001 -0.000014 0.000000 16 H 0.005214 -0.004909 0.002952 -0.000160 0.000096 -0.000067 17 H -0.005307 -0.001619 0.000112 -0.000118 -0.000010 0.000117 13 14 15 16 17 1 C 0.006474 -0.062854 0.007355 0.356680 0.359634 2 C -0.040422 0.281022 -0.026191 -0.031544 -0.034645 3 C 0.350040 -0.056161 -0.003345 -0.002209 0.002647 4 C -0.045750 0.003936 0.000031 0.000925 -0.000068 5 C 0.004334 -0.000150 0.000041 -0.005357 0.005415 6 C -0.000136 0.002313 -0.000288 -0.028464 -0.031789 7 H -0.000055 -0.000015 -0.000002 0.005214 -0.005307 8 H 0.000008 -0.000050 0.000005 -0.004909 -0.001619 9 H -0.000031 -0.000050 -0.000001 0.002952 0.000112 10 H -0.000130 0.000001 -0.000001 -0.000160 -0.000118 11 H -0.003592 -0.000027 -0.000014 0.000096 -0.000010 12 H 0.001208 -0.000030 0.000000 -0.000067 0.000117 13 H 0.608172 -0.007522 0.007899 -0.000188 -0.000160 14 O -0.007522 8.255748 0.238613 0.002029 0.002403 15 H 0.007899 0.238613 0.354158 -0.000277 -0.000130 16 H -0.000188 0.002029 -0.000277 0.586181 -0.037656 17 H -0.000160 0.002403 -0.000130 -0.037656 0.587921 Mulliken charges: 1 1 C -0.324854 2 C 0.357219 3 C -0.230575 4 C -0.287955 5 C -0.268535 6 C -0.267910 7 H 0.140372 8 H 0.138164 9 H 0.136817 10 H 0.134663 11 H 0.139902 12 H 0.139897 13 H 0.119849 14 O -0.659206 15 H 0.422145 16 H 0.156754 17 H 0.153252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014847 2 C 0.357219 3 C -0.110726 4 C -0.008155 5 C 0.002945 6 C 0.010626 14 O -0.237061 APT charges: 1 1 C 0.119985 2 C 0.744885 3 C -0.263415 4 C 0.219809 5 C 0.148723 6 C 0.164678 7 H -0.065230 8 H -0.064126 9 H -0.066058 10 H -0.069560 11 H -0.079742 12 H -0.097249 13 H -0.015598 14 O -0.864353 15 H 0.301823 16 H -0.065386 17 H -0.049186 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005412 2 C 0.744885 3 C -0.279012 4 C 0.042818 5 C 0.013105 6 C 0.035322 14 O -0.562530 Electronic spatial extent (au): = 772.0209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4067 Y= 1.0266 Z= 0.0032 Tot= 1.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1299 YY= -40.4136 ZZ= -43.9797 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0445 YY= 1.7608 ZZ= -1.8053 XY= 4.5970 XZ= -0.0365 YZ= -0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7944 YYY= 1.9653 ZZZ= 0.5779 XYY= 8.2015 XXY= 14.5320 XXZ= -0.6192 XZZ= 2.0731 YZZ= -1.5212 YYZ= 0.4254 XYZ= 0.3870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.9355 YYYY= -339.8583 ZZZZ= -81.6934 XXXY= 44.3975 XXXZ= 1.6049 YYYX= 7.7013 YYYZ= 0.2480 ZZZX= 1.3482 ZZZY= -0.5677 XXYY= -139.4817 XXZZ= -110.8394 YYZZ= -72.2418 XXYZ= 0.7484 YYXZ= -1.5523 ZZXY= -1.1275 N-N= 3.077570951180D+02 E-N=-1.335705832876D+03 KE= 3.068952683006D+02 Exact polarizability: 89.870 -7.217 92.828 1.387 -2.418 61.165 Approx polarizability: 96.961 -13.315 103.833 2.235 -3.396 69.863 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 --- -9.4145 -0.0009 -0.0008 -0.0002 4.8337 10.9832 Low frequencies --- 135.4091 238.7217 312.8243 Diagonal vibrational polarizability: 13.0750122 2.5591727 26.9705741 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 -- 135.4069 238.7207 312.8242 Red. masses -- 2.2531 2.3776 1.7325 Frc consts -- 0.0243 0.0798 0.0999 IR Inten -- 0.2075 1.2641 4.5012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.20 0.03 0.00 -0.04 0.03 -0.01 -0.05 2 6 0.01 -0.00 0.04 0.01 0.01 0.03 0.02 -0.01 -0.06 3 6 0.00 -0.01 0.04 0.02 0.03 0.25 0.02 -0.01 -0.10 4 6 0.00 0.02 0.10 0.02 -0.01 -0.08 0.02 0.05 0.10 5 6 -0.06 -0.03 -0.12 -0.06 0.04 -0.09 -0.07 0.01 -0.09 6 6 0.06 0.01 -0.06 -0.03 -0.06 0.11 -0.02 -0.07 0.09 7 1 0.26 0.05 -0.08 -0.14 -0.28 0.10 -0.13 -0.31 0.08 8 1 0.01 -0.01 -0.19 0.02 -0.02 0.34 0.02 -0.02 0.33 9 1 -0.27 -0.11 -0.11 -0.25 0.14 -0.07 -0.34 0.01 -0.07 10 1 -0.02 -0.01 -0.32 -0.03 0.03 -0.27 -0.01 0.04 -0.33 11 1 0.03 -0.08 0.24 -0.17 0.06 -0.28 0.18 -0.09 0.37 12 1 0.01 0.21 0.15 0.27 -0.14 -0.21 -0.09 0.37 0.22 13 1 0.00 -0.01 -0.08 0.02 0.04 0.40 0.03 -0.02 -0.09 14 8 0.01 -0.01 -0.15 0.02 0.00 -0.11 0.02 0.03 0.06 15 1 0.02 -0.02 -0.27 0.02 -0.00 -0.12 -0.01 0.04 0.18 16 1 -0.21 0.20 0.30 0.16 -0.08 -0.09 0.17 -0.04 -0.08 17 1 0.07 -0.12 0.42 -0.03 0.06 -0.16 -0.03 0.02 -0.14 4 5 6 A A A Frequencies -- 386.0046 429.1882 437.3062 Red. masses -- 3.4349 1.3569 2.6531 Frc consts -- 0.3015 0.1473 0.2989 IR Inten -- 22.9343 109.0458 27.7099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 0.01 -0.03 0.02 0.02 -0.01 -0.11 0.03 2 6 0.02 -0.17 0.07 0.05 -0.02 -0.08 -0.13 -0.04 -0.01 3 6 -0.01 -0.20 0.00 0.01 -0.04 0.02 -0.00 0.03 0.05 4 6 0.04 0.01 -0.01 -0.00 -0.05 -0.00 0.06 0.12 -0.01 5 6 -0.04 0.09 0.01 -0.06 -0.00 0.03 0.20 0.03 -0.06 6 6 -0.04 0.08 -0.00 -0.03 0.03 -0.00 0.03 -0.11 -0.02 7 1 0.04 0.21 -0.00 -0.01 0.09 0.00 0.01 -0.28 -0.04 8 1 -0.16 0.10 -0.15 -0.01 0.00 -0.06 -0.08 0.00 0.16 9 1 -0.09 0.10 0.02 -0.09 -0.01 0.03 0.41 0.04 -0.07 10 1 -0.03 0.10 -0.04 -0.05 0.02 -0.01 0.15 0.02 0.17 11 1 0.15 0.09 -0.05 -0.00 0.01 -0.08 0.01 0.01 0.10 12 1 0.08 0.02 -0.03 0.04 -0.12 -0.04 0.06 0.22 0.02 13 1 0.07 -0.25 -0.05 -0.02 -0.01 0.07 0.14 -0.05 0.10 14 8 0.07 0.25 -0.01 0.06 0.03 -0.05 -0.15 0.07 -0.06 15 1 -0.29 0.40 -0.36 -0.01 0.08 0.91 -0.26 0.12 0.53 16 1 -0.04 -0.34 -0.05 -0.08 0.17 0.08 -0.07 0.02 0.09 17 1 -0.14 -0.16 -0.12 -0.07 -0.13 0.14 0.10 -0.13 0.15 7 8 9 A A A Frequencies -- 473.6192 524.0786 637.4947 Red. masses -- 2.1199 3.2171 2.3248 Frc consts -- 0.2802 0.5206 0.5567 IR Inten -- 14.8963 2.7729 4.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.01 -0.12 0.06 0.00 0.00 -0.00 -0.00 2 6 -0.04 -0.01 0.16 0.02 0.07 0.28 0.08 -0.01 0.07 3 6 -0.07 -0.03 -0.04 0.10 0.07 -0.07 -0.10 -0.07 0.02 4 6 -0.07 0.05 -0.02 0.11 -0.09 0.01 -0.18 0.10 -0.04 5 6 -0.02 0.04 -0.00 0.00 -0.07 -0.01 0.01 0.04 -0.06 6 6 0.12 0.08 0.05 -0.16 -0.10 -0.06 -0.04 -0.01 -0.05 7 1 0.21 0.19 0.05 -0.24 -0.20 -0.06 -0.15 -0.31 -0.06 8 1 0.06 0.06 -0.11 -0.08 -0.10 0.08 -0.01 0.06 0.26 9 1 -0.15 0.10 0.01 0.08 -0.15 -0.03 0.47 0.07 -0.09 10 1 0.01 -0.08 -0.14 -0.01 0.14 0.09 -0.10 -0.11 0.41 11 1 -0.05 0.08 -0.04 0.05 -0.11 0.02 -0.08 -0.01 0.16 12 1 -0.06 0.03 -0.03 0.10 -0.08 0.02 -0.17 0.33 0.02 13 1 -0.04 -0.06 -0.31 0.05 0.06 -0.54 -0.14 -0.03 0.08 14 8 -0.04 -0.08 -0.08 0.05 0.06 -0.08 0.17 -0.04 -0.01 15 1 0.02 -0.10 0.48 0.01 0.08 0.22 0.20 -0.04 0.03 16 1 0.27 -0.37 -0.14 -0.18 -0.27 -0.12 -0.14 0.00 0.02 17 1 0.07 0.22 -0.31 -0.01 0.30 -0.16 0.02 -0.06 0.08 10 11 12 A A A Frequencies -- 789.9882 803.5951 846.7475 Red. masses -- 3.1154 1.2939 1.5289 Frc consts -- 1.1455 0.4923 0.6458 IR Inten -- 7.4130 33.0398 9.8891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 -0.05 -0.01 -0.01 0.03 0.04 -0.04 -0.07 2 6 -0.01 -0.06 0.08 -0.00 0.02 0.06 -0.01 -0.01 0.09 3 6 -0.06 -0.20 -0.02 0.03 0.03 -0.10 0.01 0.00 -0.09 4 6 0.07 -0.16 -0.01 0.01 -0.01 -0.06 -0.02 0.07 0.05 5 6 0.05 0.02 -0.06 -0.02 -0.02 0.00 -0.01 0.02 0.08 6 6 0.08 0.16 0.01 -0.02 -0.02 0.04 0.03 -0.02 -0.07 7 1 -0.18 -0.21 -0.00 0.13 0.17 0.04 -0.27 -0.17 -0.05 8 1 0.31 0.17 0.44 -0.05 -0.08 -0.21 0.10 0.02 0.20 9 1 0.16 0.00 -0.06 0.04 0.09 0.01 -0.31 -0.13 0.09 10 1 0.04 -0.01 0.02 -0.03 -0.02 0.06 0.05 -0.01 -0.22 11 1 0.25 -0.20 0.14 0.15 -0.13 0.15 -0.02 0.28 -0.23 12 1 0.03 0.05 0.06 -0.15 0.20 0.05 -0.08 -0.29 -0.03 13 1 -0.11 -0.16 0.30 0.02 0.10 0.83 0.09 -0.01 0.34 14 8 -0.10 0.00 -0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.02 15 1 -0.17 0.03 -0.00 0.01 -0.00 0.03 0.00 -0.00 -0.01 16 1 -0.14 0.23 -0.03 0.11 -0.08 -0.01 -0.32 0.15 0.04 17 1 -0.02 0.15 0.03 -0.07 0.04 -0.08 0.26 -0.16 0.25 13 14 15 A A A Frequencies -- 873.7135 928.9007 940.7715 Red. masses -- 2.2588 2.1599 1.4661 Frc consts -- 1.0159 1.0981 0.7645 IR Inten -- 4.1825 12.2816 5.1775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 0.00 0.13 -0.06 0.07 0.06 -0.03 -0.09 2 6 -0.00 0.04 -0.00 0.00 0.06 -0.03 0.00 0.04 0.04 3 6 -0.06 0.07 -0.03 -0.10 -0.01 -0.04 -0.06 -0.01 0.05 4 6 -0.05 -0.09 0.04 0.05 -0.11 0.09 0.03 -0.06 -0.08 5 6 0.21 -0.00 -0.07 -0.02 0.15 -0.04 0.03 0.05 0.04 6 6 -0.00 0.11 0.06 -0.08 -0.02 -0.08 -0.03 -0.05 0.02 7 1 -0.07 0.07 0.06 0.09 -0.20 -0.11 -0.20 0.30 0.06 8 1 -0.26 0.29 0.16 -0.28 0.12 0.03 -0.04 -0.11 -0.19 9 1 -0.17 -0.05 -0.04 0.11 -0.07 -0.06 -0.17 0.38 0.08 10 1 0.30 -0.05 -0.44 -0.05 0.51 0.13 0.08 0.09 -0.15 11 1 -0.24 -0.18 0.04 0.07 0.04 -0.09 0.14 -0.24 0.22 12 1 -0.17 -0.21 0.05 0.07 -0.28 0.04 -0.04 0.29 0.04 13 1 -0.18 0.15 0.11 -0.32 0.13 0.18 -0.18 0.04 -0.20 14 8 0.07 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 15 1 0.11 -0.02 0.01 0.15 -0.08 0.01 0.09 -0.05 -0.00 16 1 -0.15 -0.14 -0.01 0.31 -0.07 0.05 -0.20 0.23 0.05 17 1 -0.25 -0.14 -0.06 0.23 0.09 -0.01 0.29 -0.15 0.24 16 17 18 A A A Frequencies -- 987.0895 1060.6889 1090.6593 Red. masses -- 2.7963 1.7477 1.6074 Frc consts -- 1.6053 1.1585 1.1265 IR Inten -- 18.6365 5.3107 7.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.17 -0.02 -0.11 -0.07 -0.02 -0.04 0.02 -0.03 2 6 0.03 0.02 0.02 -0.01 0.05 -0.01 -0.01 -0.05 0.01 3 6 0.15 0.13 0.01 -0.08 0.04 -0.01 0.08 0.03 -0.01 4 6 -0.03 -0.11 -0.03 0.09 -0.02 0.01 -0.09 -0.07 0.03 5 6 -0.14 -0.02 -0.04 -0.07 0.04 0.03 -0.00 0.13 -0.01 6 6 0.02 0.18 -0.00 0.15 -0.02 -0.00 0.07 -0.06 -0.01 7 1 -0.20 -0.13 -0.01 0.18 -0.18 -0.02 0.20 -0.08 -0.02 8 1 -0.00 0.29 0.33 0.37 -0.13 0.06 0.30 -0.20 -0.07 9 1 0.23 -0.03 -0.06 0.06 0.09 0.02 0.01 0.29 0.01 10 1 -0.22 -0.19 0.30 -0.09 0.03 0.12 -0.01 0.48 0.04 11 1 -0.06 -0.28 0.17 0.30 0.12 -0.06 -0.41 -0.26 0.10 12 1 -0.09 0.12 0.05 0.21 0.07 -0.01 -0.25 -0.16 0.07 13 1 0.12 0.15 -0.12 -0.39 0.22 -0.01 0.22 -0.05 -0.01 14 8 -0.09 0.01 -0.01 0.02 0.00 0.00 0.01 -0.00 0.00 15 1 -0.00 -0.03 0.00 0.15 -0.05 0.01 -0.20 0.09 -0.01 16 1 -0.15 -0.03 0.06 -0.31 -0.19 -0.05 -0.06 0.02 -0.03 17 1 0.07 -0.35 0.14 -0.33 -0.20 -0.07 -0.08 -0.02 -0.01 19 20 21 A A A Frequencies -- 1110.1483 1167.3360 1183.4516 Red. masses -- 1.8005 1.2579 1.5682 Frc consts -- 1.3074 1.0099 1.2941 IR Inten -- 0.9483 77.2904 173.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.12 -0.00 0.00 0.05 0.04 -0.00 0.07 2 6 0.01 0.01 0.08 -0.07 -0.03 -0.06 0.13 0.05 -0.03 3 6 -0.01 -0.02 -0.08 0.01 0.02 -0.04 -0.01 -0.06 -0.02 4 6 0.01 0.02 0.13 0.00 -0.02 0.05 -0.01 0.04 0.02 5 6 -0.02 -0.01 -0.12 -0.01 0.00 -0.01 0.03 -0.03 -0.00 6 6 -0.02 -0.02 0.12 0.02 0.01 -0.02 -0.03 -0.00 -0.02 7 1 0.18 0.23 0.12 -0.30 0.13 0.02 -0.31 0.11 0.01 8 1 -0.12 -0.05 -0.21 0.04 0.01 0.04 0.29 -0.18 -0.03 9 1 0.27 0.11 -0.12 0.04 0.37 0.02 -0.03 0.18 0.02 10 1 -0.08 -0.11 0.19 -0.02 -0.24 0.02 0.04 0.14 -0.04 11 1 -0.32 0.09 -0.14 -0.20 -0.06 -0.01 -0.33 -0.08 0.01 12 1 0.46 -0.13 -0.07 0.41 0.08 -0.06 0.17 0.04 -0.04 13 1 -0.04 -0.00 0.01 -0.08 0.08 0.11 0.14 -0.14 0.07 14 8 -0.01 0.00 -0.00 0.05 -0.02 0.01 -0.10 0.04 -0.00 15 1 0.03 -0.02 -0.02 -0.22 0.10 -0.00 0.48 -0.22 0.03 16 1 0.03 0.38 0.03 -0.21 -0.27 -0.03 -0.20 -0.32 -0.03 17 1 -0.08 -0.28 0.13 0.37 0.34 0.00 -0.22 -0.07 -0.08 22 23 24 A A A Frequencies -- 1205.0139 1251.9420 1275.1254 Red. masses -- 1.9778 1.3064 1.2797 Frc consts -- 1.6920 1.2064 1.2259 IR Inten -- 76.8891 0.1594 1.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 -0.04 -0.01 -0.03 -0.03 -0.00 0.00 2 6 -0.15 -0.03 0.02 -0.10 0.03 -0.02 -0.01 0.01 0.03 3 6 -0.10 0.05 -0.02 -0.04 -0.01 0.00 0.00 -0.01 -0.03 4 6 0.09 0.05 -0.04 0.03 -0.03 -0.00 -0.01 -0.02 -0.01 5 6 -0.01 -0.10 0.01 -0.04 0.01 -0.00 0.00 0.01 0.10 6 6 -0.04 0.09 0.01 0.04 0.00 0.03 0.02 -0.00 -0.10 7 1 -0.16 0.04 0.01 0.17 -0.04 0.02 0.11 -0.26 -0.13 8 1 0.43 -0.15 0.05 -0.16 0.12 0.03 -0.16 0.15 0.10 9 1 -0.02 -0.28 -0.00 0.05 -0.01 -0.01 -0.17 0.22 0.13 10 1 -0.00 0.56 0.03 -0.05 0.00 0.06 0.04 -0.20 -0.09 11 1 -0.29 -0.19 0.05 0.02 -0.06 0.03 -0.23 -0.17 0.07 12 1 0.14 0.12 -0.05 -0.04 -0.05 0.02 0.42 0.26 -0.08 13 1 0.11 -0.08 0.02 0.53 -0.35 0.03 0.07 -0.05 0.01 14 8 0.09 -0.03 0.00 0.04 0.04 0.00 0.00 0.01 -0.00 15 1 -0.10 0.06 -0.01 0.57 -0.19 0.02 0.10 -0.03 -0.01 16 1 0.12 0.09 0.05 -0.15 -0.01 -0.02 0.43 0.25 0.05 17 1 -0.16 -0.19 0.00 0.25 0.17 0.03 -0.23 -0.12 -0.04 25 26 27 A A A Frequencies -- 1304.6683 1361.1073 1385.0239 Red. masses -- 1.2143 1.3086 1.4484 Frc consts -- 1.2178 1.4284 1.6371 IR Inten -- 9.0660 35.6146 2.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.04 -0.08 -0.06 -0.01 0.05 0.03 -0.01 2 6 -0.07 0.00 0.02 -0.00 -0.05 0.00 0.02 0.00 -0.00 3 6 -0.00 0.03 0.01 0.03 -0.02 0.00 -0.06 -0.00 0.00 4 6 -0.00 -0.03 0.05 0.05 0.03 -0.01 0.15 0.07 -0.00 5 6 0.01 0.02 -0.05 0.00 0.06 -0.00 -0.03 -0.05 0.01 6 6 -0.02 -0.00 -0.05 -0.04 0.04 0.01 -0.04 0.02 -0.02 7 1 -0.36 0.10 -0.02 0.01 -0.03 -0.00 0.30 -0.26 -0.07 8 1 0.24 -0.14 -0.04 0.41 -0.22 -0.04 -0.14 0.07 -0.01 9 1 0.11 0.39 -0.03 0.03 -0.20 -0.03 -0.01 0.48 0.06 10 1 0.01 -0.29 -0.05 0.01 -0.30 -0.04 -0.04 -0.25 0.02 11 1 0.33 0.18 -0.06 -0.26 -0.14 0.05 -0.31 -0.17 0.07 12 1 -0.22 -0.23 0.07 -0.16 -0.09 0.03 -0.41 -0.31 0.10 13 1 0.18 -0.09 -0.03 -0.29 0.16 -0.01 -0.04 -0.01 -0.01 14 8 0.03 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.02 0.00 15 1 0.09 -0.02 -0.00 0.29 -0.10 0.01 -0.12 0.04 -0.00 16 1 0.31 0.12 0.06 0.33 0.17 0.04 -0.20 -0.08 -0.02 17 1 -0.27 -0.15 -0.04 0.34 0.20 0.07 -0.07 -0.05 -0.03 28 29 30 A A A Frequencies -- 1389.5127 1399.0625 1452.4144 Red. masses -- 1.6030 1.5331 1.9154 Frc consts -- 1.8235 1.7681 2.3806 IR Inten -- 21.7650 0.8666 0.7093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.01 -0.03 -0.05 -0.02 -0.09 -0.09 -0.00 2 6 0.05 0.00 0.01 0.01 -0.01 -0.00 0.15 0.15 -0.01 3 6 -0.01 -0.02 0.01 0.04 -0.00 0.00 -0.11 0.01 -0.00 4 6 0.05 0.05 -0.00 -0.08 0.01 0.02 0.02 -0.02 0.00 5 6 -0.05 -0.09 -0.02 0.04 -0.15 -0.01 -0.01 0.02 0.00 6 6 0.15 -0.03 -0.02 -0.07 0.09 0.01 -0.02 0.04 0.01 7 1 -0.49 0.23 0.05 0.35 -0.24 -0.05 -0.01 -0.11 -0.00 8 1 -0.30 0.25 0.10 0.18 -0.03 0.05 0.23 -0.12 -0.08 9 1 0.07 0.18 -0.01 -0.04 0.53 0.05 0.11 -0.05 -0.02 10 1 -0.07 0.41 0.09 0.05 0.39 -0.02 0.02 -0.09 -0.10 11 1 -0.14 -0.02 -0.01 0.29 0.22 -0.06 0.07 -0.02 0.02 12 1 -0.22 -0.10 0.04 0.08 0.01 -0.03 0.08 -0.01 -0.01 13 1 -0.12 0.05 -0.01 -0.09 0.08 -0.01 0.49 -0.33 0.03 14 8 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.05 0.00 15 1 0.00 -0.00 -0.00 0.10 -0.04 0.00 -0.53 0.19 -0.02 16 1 0.35 0.17 0.04 0.06 0.10 0.03 0.21 0.01 0.01 17 1 0.09 0.11 0.01 0.28 0.15 0.03 0.25 0.07 0.09 31 32 33 A A A Frequencies -- 1499.5664 1508.9793 1513.1629 Red. masses -- 1.0980 1.0790 1.1076 Frc consts -- 1.4547 1.4476 1.4941 IR Inten -- 2.5158 3.1013 2.7777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.02 0.02 -0.02 0.01 -0.00 -0.03 0.00 2 6 -0.00 -0.02 -0.00 0.01 -0.01 0.00 0.02 0.01 0.00 3 6 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 0.01 -0.02 0.01 0.02 -0.05 0.02 0.03 -0.03 0.01 5 6 -0.02 -0.01 0.01 -0.03 -0.00 0.03 0.03 0.00 -0.03 6 6 -0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.03 -0.03 -0.04 7 1 0.16 0.18 -0.01 -0.00 -0.05 0.00 0.23 0.42 -0.01 8 1 0.03 0.04 0.22 -0.02 -0.01 -0.05 0.14 0.05 0.46 9 1 0.20 0.04 -0.00 0.42 0.00 -0.01 -0.39 0.03 0.01 10 1 0.03 0.02 -0.19 0.08 0.03 -0.41 -0.07 -0.07 0.38 11 1 -0.06 0.08 -0.14 -0.21 0.21 -0.40 -0.11 0.13 -0.25 12 1 -0.07 0.14 0.07 -0.19 0.42 0.19 -0.14 0.23 0.12 13 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.05 -0.04 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.05 0.02 -0.00 16 1 0.29 -0.47 -0.24 -0.15 0.19 0.10 -0.03 0.12 0.06 17 1 0.13 -0.33 0.50 -0.05 0.14 -0.21 -0.01 0.08 -0.11 34 35 36 A A A Frequencies -- 1523.8441 1748.6396 2993.0974 Red. masses -- 1.1027 6.7103 1.0715 Frc consts -- 1.5086 12.0890 5.6556 IR Inten -- 0.6143 146.7499 84.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 -0.06 0.00 -0.00 0.00 -0.00 2 6 0.00 0.01 0.00 -0.25 0.46 -0.04 0.00 -0.00 0.00 3 6 0.00 -0.01 -0.00 0.29 -0.38 0.03 -0.00 -0.00 0.00 4 6 -0.02 0.04 -0.01 -0.03 0.04 -0.01 -0.03 0.03 -0.06 5 6 -0.04 0.00 0.03 0.01 -0.01 0.00 0.01 -0.00 0.01 6 6 -0.02 -0.04 -0.03 -0.01 0.02 -0.00 0.00 0.00 0.00 7 1 0.23 0.40 -0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 8 1 0.09 0.05 0.45 0.08 -0.02 0.03 -0.01 -0.01 0.01 9 1 0.36 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.08 10 1 0.05 0.02 -0.35 0.01 0.04 -0.03 -0.06 0.00 -0.01 11 1 0.12 -0.15 0.29 -0.27 -0.01 -0.09 0.06 -0.15 -0.14 12 1 0.14 -0.29 -0.13 -0.22 0.05 0.08 0.30 -0.21 0.90 13 1 -0.01 0.01 -0.00 -0.39 -0.06 -0.01 0.01 0.02 -0.00 14 8 -0.00 -0.00 0.00 0.05 -0.04 0.00 -0.00 0.00 -0.00 15 1 -0.01 0.00 -0.00 -0.26 0.11 -0.01 0.00 -0.00 0.00 16 1 -0.09 0.14 0.07 -0.01 -0.17 -0.05 0.00 -0.00 0.01 17 1 -0.05 0.09 -0.15 -0.10 -0.22 0.10 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 3020.9168 3028.2708 3035.7933 Red. masses -- 1.0672 1.0706 1.0654 Frc consts -- 5.7383 5.7844 5.7852 IR Inten -- 52.2924 23.9178 29.1111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.00 -0.00 -0.00 -0.01 0.01 0.01 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 -0.01 0.03 0.03 -0.00 0.01 0.01 5 6 -0.00 -0.00 0.00 0.02 0.00 -0.05 0.02 0.00 -0.01 6 6 -0.00 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.06 7 1 -0.01 0.01 -0.11 -0.02 0.03 -0.31 0.05 -0.08 0.80 8 1 0.03 0.06 -0.01 -0.01 -0.03 0.01 0.19 0.36 -0.13 9 1 -0.00 0.00 -0.03 0.07 -0.06 0.75 0.02 -0.01 0.12 10 1 0.04 0.00 0.01 -0.31 0.01 -0.09 -0.22 -0.00 -0.05 11 1 0.00 -0.01 -0.00 0.14 -0.35 -0.28 0.07 -0.17 -0.13 12 1 -0.01 0.00 -0.02 -0.02 0.02 -0.05 -0.01 0.01 -0.03 13 1 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.08 -0.32 0.86 0.00 -0.01 0.02 -0.00 0.01 -0.01 17 1 0.16 -0.21 -0.22 -0.02 0.03 0.03 0.11 -0.15 -0.14 40 41 42 A A A Frequencies -- 3044.2135 3064.0594 3079.1680 Red. masses -- 1.0832 1.0933 1.0978 Frc consts -- 5.9146 6.0479 6.1327 IR Inten -- 111.1169 53.1225 94.5192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 -0.04 -0.07 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 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 5 6 0.02 0.00 -0.03 0.01 -0.00 0.01 -0.07 0.00 -0.05 6 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 7 1 0.00 -0.00 0.03 0.01 -0.01 0.13 0.00 -0.01 0.04 8 1 0.06 0.11 -0.04 0.10 0.18 -0.06 0.14 0.27 -0.08 9 1 0.04 -0.04 0.43 -0.01 0.01 -0.07 0.02 -0.03 0.39 10 1 -0.28 0.00 -0.07 -0.09 -0.00 -0.02 0.83 -0.01 0.19 11 1 -0.24 0.61 0.48 0.01 -0.03 -0.02 -0.00 0.01 0.01 12 1 0.06 -0.05 0.16 -0.00 0.00 -0.01 0.03 -0.02 0.09 13 1 -0.02 -0.04 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.01 0.03 0.04 -0.13 0.29 -0.00 0.01 -0.02 17 1 0.00 -0.00 -0.00 -0.44 0.57 0.54 -0.02 0.03 0.03 43 44 45 A A A Frequencies -- 3083.8971 3142.0203 3715.7921 Red. masses -- 1.1029 1.0898 1.0656 Frc consts -- 6.1797 6.3391 8.6683 IR Inten -- 95.7882 46.3500 34.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -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 -0.04 -0.08 0.01 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.06 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.04 0.03 -0.47 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.37 0.69 -0.21 -0.01 -0.01 0.00 -0.00 0.00 -0.00 9 1 -0.02 0.02 -0.24 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 1 -0.15 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 11 1 0.01 -0.02 -0.02 -0.02 0.04 0.03 0.00 -0.00 -0.00 12 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 13 1 0.01 0.01 -0.00 0.50 0.86 -0.06 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.06 0.00 15 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.40 0.91 -0.01 16 1 -0.02 0.06 -0.14 0.00 -0.01 0.01 0.00 -0.00 0.00 17 1 0.05 -0.06 -0.06 0.01 -0.01 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.176232 774.946096 1100.509801 X 0.999929 0.011875 -0.000960 Y -0.011876 0.999929 -0.001343 Z 0.000944 0.001354 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21753 0.11177 0.07870 Rotational constants (GHZ): 4.53252 2.32886 1.63991 Zero-point vibrational energy 397058.7 (Joules/Mol) 94.89930 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.82 343.47 450.08 555.37 617.51 (Kelvin) 629.19 681.43 754.03 917.21 1136.62 1156.19 1218.28 1257.08 1336.48 1353.56 1420.20 1526.09 1569.22 1597.26 1679.54 1702.72 1733.75 1801.27 1834.62 1877.13 1958.33 1992.74 1999.20 2012.94 2089.70 2157.54 2171.08 2177.10 2192.47 2515.90 4306.40 4346.43 4357.01 4367.83 4379.94 4408.50 4430.24 4437.04 4520.67 5346.20 Zero-point correction= 0.151232 (Hartree/Particle) Thermal correction to Energy= 0.157757 Thermal correction to Enthalpy= 0.158701 Thermal correction to Gibbs Free Energy= 0.121124 Sum of electronic and zero-point Energies= -309.720925 Sum of electronic and thermal Energies= -309.714400 Sum of electronic and thermal Enthalpies= -309.713455 Sum of electronic and thermal Free Energies= -309.751032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.994 25.646 79.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.320 Vibrational 97.217 19.685 12.107 Vibration 1 0.613 1.918 2.868 Vibration 2 0.657 1.781 1.812 Vibration 3 0.701 1.649 1.347 Vibration 4 0.755 1.500 1.016 Vibration 5 0.791 1.407 0.861 Vibration 6 0.798 1.389 0.835 Vibration 7 0.830 1.309 0.727 Vibration 8 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.193490D-55 -55.713341 -128.284709 Total V=0 0.705230D+14 13.848331 31.886961 Vib (Bot) 0.242976D-68 -68.614437 -157.990579 Vib (Bot) 1 0.150349D+01 0.177102 0.407791 Vib (Bot) 2 0.821858D+00 -0.085203 -0.196187 Vib (Bot) 3 0.603475D+00 -0.219340 -0.505050 Vib (Bot) 4 0.466426D+00 -0.331217 -0.762656 Vib (Bot) 5 0.406229D+00 -0.391229 -0.900838 Vib (Bot) 6 0.396155D+00 -0.402135 -0.925950 Vib (Bot) 7 0.355051D+00 -0.449710 -1.035495 Vib (Bot) 8 0.306842D+00 -0.513086 -1.181424 Vib (V=0) 0.885597D+01 0.947236 2.181091 Vib (V=0) 1 0.208445D+01 0.318992 0.734507 Vib (V=0) 2 0.146200D+01 0.164948 0.379808 Vib (V=0) 3 0.128370D+01 0.108463 0.249745 Vib (V=0) 4 0.118378D+01 0.073270 0.168711 Vib (V=0) 5 0.114422D+01 0.058510 0.134725 Vib (V=0) 6 0.113792D+01 0.056111 0.129200 Vib (V=0) 7 0.111324D+01 0.046588 0.107273 Vib (V=0) 8 0.108664D+01 0.036087 0.083094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.208601D+06 5.319316 12.248178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004844 -0.000003323 0.000023250 2 6 -0.000027625 0.000007293 0.000010073 3 6 0.000004308 -0.000005705 -0.000014531 4 6 0.000013465 0.000005127 0.000007355 5 6 0.000005439 -0.000002239 -0.000008122 6 6 0.000009595 0.000007275 -0.000006950 7 1 -0.000000143 0.000004264 0.000001738 8 1 -0.000005823 -0.000002645 -0.000002081 9 1 -0.000002598 -0.000002045 0.000000777 10 1 -0.000005797 0.000002995 -0.000003077 11 1 -0.000003581 -0.000008630 0.000004345 12 1 0.000001968 -0.000000591 -0.000009020 13 1 0.000001180 0.000004443 0.000001330 14 8 0.000028052 -0.000016172 -0.000005597 15 1 -0.000006211 0.000007114 0.000008209 16 1 -0.000005526 -0.000000762 -0.000001000 17 1 -0.000001859 0.000003601 -0.000006697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028052 RMS 0.000008840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017665 RMS 0.000004389 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00242 0.00433 0.00811 0.00989 0.01223 Eigenvalues --- 0.02045 0.02909 0.03049 0.04040 0.04050 Eigenvalues --- 0.04271 0.04396 0.04750 0.05748 0.06112 Eigenvalues --- 0.07092 0.07551 0.08006 0.08236 0.09214 Eigenvalues --- 0.10229 0.10466 0.11855 0.16696 0.17553 Eigenvalues --- 0.19381 0.20755 0.23541 0.25681 0.26021 Eigenvalues --- 0.26421 0.29713 0.30680 0.31826 0.32455 Eigenvalues --- 0.32741 0.32856 0.33290 0.33583 0.33630 Eigenvalues --- 0.34065 0.35069 0.40717 0.49884 0.58156 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029071 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84526 -0.00000 0.00000 -0.00002 -0.00002 2.84524 R2 2.90332 0.00001 0.00000 0.00005 0.00005 2.90337 R3 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 R4 2.07474 0.00000 0.00000 0.00001 0.00001 2.07475 R5 2.53306 0.00000 0.00000 0.00001 0.00001 2.53307 R6 2.60119 -0.00002 0.00000 -0.00007 -0.00007 2.60112 R7 2.85552 0.00000 0.00000 0.00002 0.00002 2.85555 R8 2.06107 0.00000 0.00000 0.00001 0.00001 2.06108 R9 2.90475 0.00000 0.00000 0.00001 0.00001 2.90476 R10 2.07664 -0.00001 0.00000 -0.00003 -0.00003 2.07661 R11 2.08298 0.00000 0.00000 0.00000 0.00000 2.08299 R12 2.89852 -0.00000 0.00000 -0.00000 -0.00000 2.89852 R13 2.07693 -0.00000 0.00000 -0.00001 -0.00001 2.07692 R14 2.07248 -0.00000 0.00000 -0.00001 -0.00001 2.07246 R15 2.07636 -0.00000 0.00000 -0.00000 -0.00000 2.07636 R16 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R17 1.83762 0.00001 0.00000 0.00001 0.00001 1.83763 A1 1.94988 0.00000 0.00000 0.00005 0.00005 1.94993 A2 1.90219 0.00000 0.00000 -0.00003 -0.00003 1.90216 A3 1.89835 0.00000 0.00000 0.00011 0.00011 1.89846 A4 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A5 1.93378 -0.00000 0.00000 -0.00005 -0.00005 1.93374 A6 1.84815 -0.00000 0.00000 -0.00008 -0.00008 1.84806 A7 2.16786 -0.00001 0.00000 -0.00005 -0.00005 2.16781 A8 1.94722 0.00000 0.00000 0.00001 0.00001 1.94723 A9 2.16809 0.00001 0.00000 0.00004 0.00004 2.16814 A10 2.14464 0.00001 0.00000 0.00005 0.00005 2.14468 A11 2.08354 -0.00001 0.00000 -0.00005 -0.00005 2.08349 A12 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 A13 1.95511 -0.00001 0.00000 -0.00007 -0.00007 1.95505 A14 1.91569 -0.00000 0.00000 -0.00003 -0.00003 1.91567 A15 1.92060 0.00000 0.00000 0.00004 0.00004 1.92064 A16 1.91631 0.00001 0.00000 0.00014 0.00014 1.91645 A17 1.91273 -0.00000 0.00000 -0.00009 -0.00009 1.91264 A18 1.83991 -0.00000 0.00000 0.00001 0.00001 1.83992 A19 1.93615 -0.00000 0.00000 -0.00010 -0.00010 1.93605 A20 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 A21 1.92095 0.00000 0.00000 0.00005 0.00005 1.92100 A22 1.90313 -0.00000 0.00000 0.00004 0.00004 1.90317 A23 1.92888 0.00000 0.00000 -0.00001 -0.00001 1.92887 A24 1.86518 -0.00000 0.00000 0.00003 0.00003 1.86521 A25 1.93624 0.00000 0.00000 0.00005 0.00005 1.93630 A26 1.90741 -0.00000 0.00000 -0.00004 -0.00004 1.90737 A27 1.91560 -0.00000 0.00000 -0.00002 -0.00002 1.91559 A28 1.90543 -0.00000 0.00000 -0.00008 -0.00008 1.90535 A29 1.93383 0.00000 0.00000 0.00009 0.00009 1.93392 A30 1.86373 0.00000 0.00000 -0.00001 -0.00001 1.86372 A31 1.89674 0.00002 0.00000 0.00011 0.00011 1.89685 D1 0.24588 -0.00000 0.00000 -0.00028 -0.00028 0.24561 D2 -2.90154 -0.00000 0.00000 -0.00028 -0.00028 -2.90183 D3 -1.88997 -0.00000 0.00000 -0.00028 -0.00028 -1.89025 D4 1.24579 -0.00000 0.00000 -0.00029 -0.00029 1.24550 D5 2.38596 -0.00000 0.00000 -0.00023 -0.00023 2.38573 D6 -0.76147 -0.00000 0.00000 -0.00024 -0.00024 -0.76171 D7 -0.77218 0.00000 0.00000 0.00022 0.00022 -0.77196 D8 1.32968 -0.00000 0.00000 0.00013 0.00013 1.32981 D9 -2.91510 -0.00000 0.00000 0.00008 0.00008 -2.91502 D10 1.34862 0.00000 0.00000 0.00021 0.00021 1.34884 D11 -2.83270 0.00000 0.00000 0.00013 0.00013 -2.83258 D12 -0.79430 -0.00000 0.00000 0.00008 0.00008 -0.79423 D13 -2.89188 -0.00000 0.00000 0.00008 0.00008 -2.89180 D14 -0.79002 -0.00000 0.00000 -0.00001 -0.00001 -0.79003 D15 1.24838 -0.00001 0.00000 -0.00005 -0.00005 1.24832 D16 0.01954 -0.00000 0.00000 -0.00005 -0.00005 0.01949 D17 -3.12102 0.00000 0.00000 -0.00019 -0.00019 -3.12121 D18 -3.11549 -0.00000 0.00000 -0.00004 -0.00004 -3.11553 D19 0.02713 -0.00000 0.00000 -0.00018 -0.00018 0.02695 D20 -3.10011 0.00001 0.00000 0.00077 0.00077 -3.09933 D21 0.03565 0.00001 0.00000 0.00077 0.00077 0.03642 D22 0.25307 0.00000 0.00000 0.00038 0.00038 0.25345 D23 2.38658 0.00001 0.00000 0.00049 0.00049 2.38707 D24 -1.87933 0.00001 0.00000 0.00051 0.00051 -1.87882 D25 -2.88954 0.00000 0.00000 0.00052 0.00052 -2.88903 D26 -0.75603 0.00001 0.00000 0.00063 0.00063 -0.75540 D27 1.26124 0.00000 0.00000 0.00065 0.00065 1.26189 D28 -0.78023 0.00000 0.00000 -0.00034 -0.00034 -0.78057 D29 1.31910 -0.00000 0.00000 -0.00036 -0.00036 1.31874 D30 -2.92050 0.00000 0.00000 -0.00029 -0.00029 -2.92079 D31 -2.91338 0.00000 0.00000 -0.00036 -0.00036 -2.91375 D32 -0.81406 0.00000 0.00000 -0.00038 -0.00038 -0.81443 D33 1.22953 0.00000 0.00000 -0.00031 -0.00031 1.22922 D34 1.35666 0.00000 0.00000 -0.00041 -0.00041 1.35626 D35 -2.82719 -0.00000 0.00000 -0.00042 -0.00042 -2.82762 D36 -0.78361 0.00000 0.00000 -0.00036 -0.00036 -0.78397 D37 1.06305 -0.00000 0.00000 0.00007 0.00007 1.06311 D38 -1.03999 -0.00000 0.00000 0.00013 0.00013 -1.03986 D39 -3.08779 -0.00000 0.00000 0.00014 0.00014 -3.08765 D40 -1.03918 0.00000 0.00000 0.00010 0.00010 -1.03908 D41 3.14098 0.00000 0.00000 0.00016 0.00016 3.14114 D42 1.09317 0.00000 0.00000 0.00017 0.00017 1.09335 D43 -3.08447 0.00000 0.00000 0.00005 0.00005 -3.08441 D44 1.09569 0.00000 0.00000 0.00011 0.00011 1.09580 D45 -0.95212 0.00000 0.00000 0.00013 0.00013 -0.95199 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.899668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5364 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3765 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0907 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5371 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1023 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5338 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0991 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9724 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7199 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.9872 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.7675 -DE/DX = 0.0 ! ! A4 A(6,1,16) 110.4859 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.7977 -DE/DX = 0.0 ! ! A6 A(16,1,17) 105.8909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.209 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.5676 -DE/DX = 0.0 ! ! A9 A(3,2,14) 124.2225 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8788 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.378 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.7432 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0197 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.7612 -DE/DX = 0.0 ! ! A15 A(3,4,12) 110.0423 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.7965 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.5914 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.4192 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9335 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.3206 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.0625 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0412 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.5166 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.867 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.9386 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.2866 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.756 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.1731 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.8004 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.784 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.6755 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.0881 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -166.2462 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -108.2872 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 71.3785 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 136.7053 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -43.629 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -44.2425 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.1852 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.0232 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 77.2704 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -162.302 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) -45.5103 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -165.6925 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -45.2649 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 71.5268 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.1195 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -178.8213 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -178.5045 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 1.5547 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -177.623 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) 2.0426 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 14.4998 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 136.7409 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -107.678 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -165.5585 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -43.3174 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) 72.2637 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -44.7036 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 75.5789 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -167.3323 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -166.9246 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -46.6421 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) 70.4467 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 77.7311 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) -161.9863 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -44.8975 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 60.9081 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -59.5868 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.9174 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -59.5404 -DE/DX = 0.0 ! ! D41 D(9,5,6,7) 179.9648 -DE/DX = 0.0 ! ! D42 D(9,5,6,8) 62.6341 -DE/DX = 0.0 ! ! D43 D(10,5,6,1) -176.7269 -DE/DX = 0.0 ! ! D44 D(10,5,6,7) 62.7782 -DE/DX = 0.0 ! ! D45 D(10,5,6,8) -54.5524 -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 0.434444D+00 0.110425D+01 0.368337D+01 x 0.329623D+00 0.837818D+00 0.279466D+01 y 0.306796D-01 0.779798D-01 0.260113D+00 z 0.281334D+00 0.715080D+00 0.238525D+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 0.812878D+02 0.120456D+02 0.134025D+02 aniso 0.331236D+02 0.490842D+01 0.546135D+01 xx 0.966028D+02 0.143151D+02 0.159277D+02 yx -0.596748D+00 -0.884290D-01 -0.983905D-01 yy 0.609684D+02 0.903458D+01 0.100523D+02 zx 0.539530D+01 0.799501D+00 0.889565D+00 zy 0.151825D+00 0.224981D-01 0.250325D-01 zz 0.862921D+02 0.127872D+02 0.142277D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03205099 -0.02850722 -0.00449026 6 -2.13036807 -0.20785325 1.90872512 6 -1.76630924 -0.38825111 4.40899064 6 0.82808640 -0.38526840 5.60193441 6 2.87780434 0.51047344 3.74886701 6 2.53793182 -0.72857545 1.15065949 1 2.65773896 -2.79109711 1.35782798 1 4.06072606 -0.16719873 -0.13698571 1 2.75846825 2.57309162 3.53675806 1 4.75850772 0.09231664 4.51258145 1 0.82459662 0.82821552 7.28712264 1 1.29772261 -2.29292366 6.29411805 1 -3.39708124 -0.54702212 5.65935115 8 -4.46898577 -0.14939521 0.77134340 1 -5.76017184 -0.19754479 2.07801296 1 0.01799066 1.90231423 -0.77473963 1 -0.48175609 -1.26774064 -1.60655240 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.434444D+00 0.110425D+01 0.368337D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.434444D+00 0.110425D+01 0.368337D+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 0.812878D+02 0.120456D+02 0.134025D+02 aniso 0.331236D+02 0.490842D+01 0.546135D+01 xx 0.853359D+02 0.126455D+02 0.140700D+02 yx -0.140582D-01 -0.208320D-02 -0.231788D-02 yy 0.611744D+02 0.906511D+01 0.100863D+02 zx 0.429096D+01 0.635855D+00 0.707485D+00 zy -0.279278D+01 -0.413847D+00 -0.460467D+00 zz 0.973530D+02 0.144262D+02 0.160513D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\18-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C6H10O cyclohexanone enol in water\\0,1\C,-0.0123468502,-0.014655 9412,0.0123950342\C,0.0364810092,-0.00166852,1.517192694\C,1.168780237 3,-0.0096733902,2.2345574217\C,2.5409003156,-0.0081671409,1.6015959257 \C,2.4871615261,0.3598823487,0.1101509892\C,1.3482928814,-0.3850543479 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I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 15 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.9 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:44:21 2021.