Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90413/Gau-1143.inp" -scrdir="/home/scan-user-1/run/90413/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6697058.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-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; ----------------------- rr methyl styrene jq411 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.65146 -3.61759 1.48269 C 2.38215 -4.83391 0.86184 C 3.4001 -5.50981 0.19547 C 4.68679 -4.96678 0.15221 C 4.98733 -3.74348 0.77362 C 3.94063 -3.07997 1.43614 C 6.37001 -3.14981 0.71773 C 7.23343 -3.14959 1.96028 O 7.49353 -4.04187 0.87597 C 8.27686 -2.11254 2.17098 H 1.8596 -3.08554 2.00325 H 1.38087 -5.25473 0.89695 H 3.19694 -6.4602 -0.29091 H 5.47437 -5.50707 -0.37035 H 4.13285 -2.12723 1.92505 H 6.50726 -2.33579 0.01193 H 6.85053 -3.56734 2.88164 H 7.85679 -1.26358 2.71883 H 9.10332 -2.52304 2.75918 H 8.68416 -1.73991 1.22538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 estimate D2E/DX2 ! ! R2 R(1,6) 1.3976 estimate D2E/DX2 ! ! R3 R(1,11) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3918 estimate D2E/DX2 ! ! R5 R(2,12) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3973 estimate D2E/DX2 ! ! R7 R(3,13) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,14) 1.0887 estimate D2E/DX2 ! ! R10 R(5,6) 1.4053 estimate D2E/DX2 ! ! R11 R(5,7) 1.5058 estimate D2E/DX2 ! ! R12 R(6,15) 1.088 estimate D2E/DX2 ! ! R13 R(7,8) 1.5131 estimate D2E/DX2 ! ! R14 R(7,9) 1.4433 estimate D2E/DX2 ! ! R15 R(7,16) 1.0861 estimate D2E/DX2 ! ! R16 R(8,9) 1.4281 estimate D2E/DX2 ! ! R17 R(8,10) 1.4861 estimate D2E/DX2 ! ! R18 R(8,17) 1.0817 estimate D2E/DX2 ! ! R19 R(10,18) 1.0942 estimate D2E/DX2 ! ! R20 R(10,19) 1.0943 estimate D2E/DX2 ! ! R21 R(10,20) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9853 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0316 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.9831 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7629 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.1499 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0872 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9737 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.1481 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.8782 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4538 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2197 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.3257 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.414 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.5621 estimate D2E/DX2 ! ! A15 A(6,5,7) 121.0172 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4093 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.0043 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.5864 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.575 estimate D2E/DX2 ! ! A20 A(5,7,9) 117.843 estimate D2E/DX2 ! ! A21 A(5,7,16) 115.8268 estimate D2E/DX2 ! ! A22 A(8,7,16) 117.4798 estimate D2E/DX2 ! ! A23 A(9,7,16) 115.8561 estimate D2E/DX2 ! ! A24 A(7,8,10) 121.143 estimate D2E/DX2 ! ! A25 A(7,8,17) 119.8305 estimate D2E/DX2 ! ! A26 A(9,8,10) 114.5672 estimate D2E/DX2 ! ! A27 A(9,8,17) 118.0275 estimate D2E/DX2 ! ! A28 A(10,8,17) 113.4078 estimate D2E/DX2 ! ! A29 A(8,10,18) 110.0506 estimate D2E/DX2 ! ! A30 A(8,10,19) 110.1631 estimate D2E/DX2 ! ! A31 A(8,10,20) 112.0992 estimate D2E/DX2 ! ! A32 A(18,10,19) 108.171 estimate D2E/DX2 ! ! A33 A(18,10,20) 108.1285 estimate D2E/DX2 ! ! A34 A(19,10,20) 108.1147 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0438 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.958 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 179.9286 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0697 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1439 estimate D2E/DX2 ! ! D6 D(2,1,6,15) 179.8709 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 179.8837 estimate D2E/DX2 ! ! D8 D(11,1,6,15) -0.1014 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0245 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 179.9623 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.9773 estimate D2E/DX2 ! ! D12 D(12,2,3,13) -0.0394 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1835 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.851 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -179.7546 estimate D2E/DX2 ! ! D16 D(13,3,4,14) -0.0871 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.358 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -179.4266 estimate D2E/DX2 ! ! D19 D(14,4,5,6) 179.9748 estimate D2E/DX2 ! ! D20 D(14,4,5,7) 0.9062 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.3382 estimate D2E/DX2 ! ! D22 D(4,5,6,15) -179.6767 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 179.4122 estimate D2E/DX2 ! ! D24 D(7,5,6,15) -0.6028 estimate D2E/DX2 ! ! D25 D(4,5,7,8) -107.8528 estimate D2E/DX2 ! ! D26 D(4,5,7,9) -41.108 estimate D2E/DX2 ! ! D27 D(4,5,7,16) 102.3662 estimate D2E/DX2 ! ! D28 D(6,5,7,8) 73.112 estimate D2E/DX2 ! ! D29 D(6,5,7,9) 139.8567 estimate D2E/DX2 ! ! D30 D(6,5,7,16) -76.669 estimate D2E/DX2 ! ! D31 D(5,7,8,10) -152.3416 estimate D2E/DX2 ! ! D32 D(5,7,8,17) -0.5109 estimate D2E/DX2 ! ! D33 D(16,7,8,10) -3.0487 estimate D2E/DX2 ! ! D34 D(16,7,8,17) 148.782 estimate D2E/DX2 ! ! D35 D(7,8,10,18) 91.0611 estimate D2E/DX2 ! ! D36 D(7,8,10,19) -149.7517 estimate D2E/DX2 ! ! D37 D(7,8,10,20) -29.3155 estimate D2E/DX2 ! ! D38 D(9,8,10,18) 158.0212 estimate D2E/DX2 ! ! D39 D(9,8,10,19) -82.7915 estimate D2E/DX2 ! ! D40 D(9,8,10,20) 37.6447 estimate D2E/DX2 ! ! D41 D(17,8,10,18) -62.4353 estimate D2E/DX2 ! ! D42 D(17,8,10,19) 56.7519 estimate D2E/DX2 ! ! D43 D(17,8,10,20) 177.1881 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.651460 -3.617590 1.482690 2 6 0 2.382150 -4.833910 0.861840 3 6 0 3.400100 -5.509810 0.195470 4 6 0 4.686790 -4.966780 0.152210 5 6 0 4.987330 -3.743480 0.773620 6 6 0 3.940630 -3.079970 1.436140 7 6 0 6.370010 -3.149810 0.717730 8 6 0 7.233430 -3.149590 1.960280 9 8 0 7.493530 -4.041870 0.875970 10 6 0 8.276860 -2.112540 2.170980 11 1 0 1.859600 -3.085540 2.003250 12 1 0 1.380870 -5.254730 0.896950 13 1 0 3.196940 -6.460200 -0.290910 14 1 0 5.474370 -5.507070 -0.370350 15 1 0 4.132850 -2.127230 1.925050 16 1 0 6.507260 -2.335790 0.011930 17 1 0 6.850530 -3.567340 2.881640 18 1 0 7.856790 -1.263580 2.718830 19 1 0 9.103320 -2.523040 2.759180 20 1 0 8.684160 -1.739910 1.225380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391911 0.000000 3 C 2.407882 1.391802 0.000000 4 C 2.780838 2.415077 1.397256 0.000000 5 C 2.444364 2.825559 2.444070 1.404613 0.000000 6 C 1.397556 2.415572 2.781287 2.401100 1.405261 7 C 3.825127 4.331280 3.829193 2.540556 1.505779 8 C 4.630504 5.251516 4.835247 3.613402 2.608799 9 O 4.898343 5.172401 4.401602 3.042544 2.525975 10 C 5.863791 6.623240 6.263136 5.011060 3.928561 11 H 1.086785 2.152365 3.393861 3.867611 3.424554 12 H 2.153536 1.086685 2.152773 3.400979 3.912242 13 H 3.394648 2.153494 1.086775 2.155530 3.423345 14 H 3.869459 3.396066 2.150059 1.088699 2.157806 15 H 2.147410 3.394331 3.869136 3.393060 2.160600 16 H 4.321266 4.896885 4.445507 3.202483 2.207249 17 H 4.426260 5.064604 4.784785 3.753664 2.818916 18 H 5.845072 6.794656 6.652811 5.509095 4.262341 19 H 6.667381 7.356232 6.929655 5.681012 4.730042 20 H 6.323398 7.029959 6.572226 5.248176 4.229058 6 7 8 9 10 6 C 0.000000 7 C 2.534340 0.000000 8 C 3.334981 1.513084 0.000000 9 O 3.723190 1.443298 1.428126 0.000000 10 C 4.503199 2.612268 1.486140 2.452136 0.000000 11 H 2.156926 4.690468 5.374383 5.824645 6.492772 12 H 3.401864 5.417963 6.309893 6.231860 7.684477 13 H 3.868040 4.695147 5.685178 5.066618 7.125211 14 H 3.392135 2.746409 3.752844 2.788751 5.082828 15 H 1.087977 2.740105 3.264974 4.007566 4.151327 16 H 3.028162 1.086103 2.232859 2.151744 2.800504 17 H 3.285501 2.255601 1.081680 2.159014 2.157753 18 H 4.503429 3.126145 2.126267 3.353653 1.094226 19 H 5.358542 3.468623 2.127744 2.905985 1.094315 20 H 4.933686 2.756958 2.152183 2.615092 1.094946 11 12 13 14 15 11 H 0.000000 12 H 2.481626 0.000000 13 H 4.294180 2.482394 0.000000 14 H 4.956243 4.292606 2.470112 0.000000 15 H 2.468226 4.290879 4.955909 4.300216 0.000000 16 H 5.111577 5.965178 5.297234 3.357085 3.056362 17 H 5.090489 6.058338 5.637591 4.028872 3.220988 18 H 6.308556 7.822152 7.601158 5.764214 3.904319 19 H 7.304746 8.400373 7.725905 5.645146 5.055493 20 H 6.999316 8.111712 7.395259 5.200058 4.621036 16 17 18 19 20 16 H 0.000000 17 H 3.141621 0.000000 18 H 3.209077 2.519202 0.000000 19 H 3.784438 2.486086 1.772485 0.000000 20 H 2.562504 3.073255 1.772519 1.772436 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275262 1.334875 -0.050281 2 6 0 3.061614 0.200533 -0.230103 3 6 0 2.482178 -1.062163 -0.146651 4 6 0 1.115595 -1.187122 0.116331 5 6 0 0.297982 -0.059481 0.297644 6 6 0 0.908890 1.203147 0.212086 7 6 0 -1.172480 -0.191526 0.593746 8 6 0 -2.184068 0.161868 -0.474537 9 8 0 -1.917307 -1.197015 -0.125512 10 6 0 -3.546331 0.635788 -0.116413 11 1 0 2.723403 2.322951 -0.113358 12 1 0 4.124191 0.299868 -0.434912 13 1 0 3.090149 -1.952030 -0.286611 14 1 0 0.674650 -2.180704 0.176560 15 1 0 0.309696 2.100401 0.352077 16 1 0 -1.462366 -0.037469 1.629049 17 1 0 -1.846375 0.514414 -1.439786 18 1 0 -3.556602 1.727528 -0.043414 19 1 0 -4.263903 0.338537 -0.887294 20 1 0 -3.886240 0.227116 0.840851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6937020 0.7641585 0.6608951 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.7138566093 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.7006580872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.275262 1.334875 -0.050281 2 C 2 1.9255 1.100 3.061614 0.200533 -0.230103 3 C 3 1.9255 1.100 2.482178 -1.062163 -0.146651 4 C 4 1.9255 1.100 1.115595 -1.187122 0.116331 5 C 5 1.9255 1.100 0.297982 -0.059481 0.297644 6 C 6 1.9255 1.100 0.908890 1.203147 0.212086 7 C 7 1.9255 1.100 -1.172480 -0.191526 0.593746 8 C 8 1.9255 1.100 -2.184068 0.161868 -0.474537 9 O 9 1.7500 1.100 -1.917307 -1.197015 -0.125512 10 C 10 1.9255 1.100 -3.546331 0.635788 -0.116413 11 H 11 1.4430 1.100 2.723403 2.322951 -0.113358 12 H 12 1.4430 1.100 4.124191 0.299868 -0.434912 13 H 13 1.4430 1.100 3.090149 -1.952030 -0.286611 14 H 14 1.4430 1.100 0.674650 -2.180704 0.176560 15 H 15 1.4430 1.100 0.309696 2.100401 0.352077 16 H 16 1.4430 1.100 -1.462366 -0.037469 1.629049 17 H 17 1.4430 1.100 -1.846375 0.514414 -1.439786 18 H 18 1.4430 1.100 -3.556602 1.727528 -0.043414 19 H 19 1.4430 1.100 -4.263903 0.338537 -0.887294 20 H 20 1.4430 1.100 -3.886240 0.227116 0.840851 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.62D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208247833. Requested convergence on RMS density matrix=1.00D-08 within 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= 8187312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1610 689. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1253 827. Error on total polarization charges = 0.00700 SCF Done: E(RB3LYP) = -424.193840624 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16109 -10.24593 -10.24211 -10.20151 -10.19264 Alpha occ. eigenvalues -- -10.19132 -10.19102 -10.19047 -10.18971 -10.17932 Alpha occ. eigenvalues -- -1.06965 -0.85450 -0.76186 -0.74814 -0.74245 Alpha occ. eigenvalues -- -0.66165 -0.60762 -0.59442 -0.58031 -0.52213 Alpha occ. eigenvalues -- -0.48211 -0.47511 -0.45236 -0.44541 -0.42354 Alpha occ. eigenvalues -- -0.41676 -0.40298 -0.38337 -0.37339 -0.36209 Alpha occ. eigenvalues -- -0.34521 -0.34231 -0.29386 -0.27271 -0.25132 Alpha occ. eigenvalues -- -0.24554 Alpha virt. eigenvalues -- -0.00689 -0.00291 0.09674 0.09854 0.11345 Alpha virt. eigenvalues -- 0.12706 0.13245 0.14743 0.15202 0.16085 Alpha virt. eigenvalues -- 0.17228 0.17838 0.18166 0.19176 0.21038 Alpha virt. eigenvalues -- 0.25112 0.26887 0.30261 0.30749 0.31468 Alpha virt. eigenvalues -- 0.34250 0.34395 0.46942 0.49462 0.50343 Alpha virt. eigenvalues -- 0.52708 0.53527 0.54326 0.55439 0.56497 Alpha virt. eigenvalues -- 0.57222 0.58302 0.58892 0.59610 0.60799 Alpha virt. eigenvalues -- 0.60927 0.61604 0.63552 0.65398 0.67048 Alpha virt. eigenvalues -- 0.67721 0.71598 0.73614 0.74199 0.79081 Alpha virt. eigenvalues -- 0.80798 0.81810 0.82214 0.84044 0.84544 Alpha virt. eigenvalues -- 0.84742 0.87174 0.88858 0.89205 0.90345 Alpha virt. eigenvalues -- 0.91394 0.94166 0.95056 0.96278 1.00883 Alpha virt. eigenvalues -- 1.04459 1.07686 1.08150 1.10372 1.14994 Alpha virt. eigenvalues -- 1.16509 1.18608 1.20969 1.25898 1.30970 Alpha virt. eigenvalues -- 1.33293 1.36796 1.40202 1.40587 1.41649 Alpha virt. eigenvalues -- 1.43808 1.44010 1.44723 1.49549 1.59892 Alpha virt. eigenvalues -- 1.61806 1.65196 1.70565 1.73144 1.77724 Alpha virt. eigenvalues -- 1.79872 1.82351 1.84902 1.86087 1.87951 Alpha virt. eigenvalues -- 1.88411 1.92204 1.95962 1.96838 1.97035 Alpha virt. eigenvalues -- 1.99431 2.01204 2.04010 2.04338 2.05222 Alpha virt. eigenvalues -- 2.05794 2.08674 2.09182 2.11415 2.15035 Alpha virt. eigenvalues -- 2.17777 2.23981 2.27622 2.27964 2.28870 Alpha virt. eigenvalues -- 2.33175 2.34903 2.37128 2.37689 2.38512 Alpha virt. eigenvalues -- 2.40952 2.43010 2.44672 2.45304 2.46948 Alpha virt. eigenvalues -- 2.48874 2.49881 2.52077 2.56417 2.59425 Alpha virt. eigenvalues -- 2.62356 2.63825 2.66181 2.66823 2.68864 Alpha virt. eigenvalues -- 2.73766 2.74851 2.76835 2.81791 2.82778 Alpha virt. eigenvalues -- 2.84210 2.88250 2.90313 2.95739 3.00989 Alpha virt. eigenvalues -- 3.03466 3.06015 3.19098 3.19917 3.23736 Alpha virt. eigenvalues -- 3.24758 3.34887 3.38415 3.40360 3.42497 Alpha virt. eigenvalues -- 3.44662 3.48842 3.50373 3.86819 3.89005 Alpha virt. eigenvalues -- 4.13372 4.15654 4.18270 4.32705 4.43189 Alpha virt. eigenvalues -- 4.44344 4.53067 4.62090 4.82885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838661 0.546183 -0.034266 -0.044080 -0.024255 0.516466 2 C 0.546183 4.819097 0.544026 -0.037874 -0.033569 -0.040346 3 C -0.034266 0.544026 4.845373 0.511858 -0.025409 -0.044783 4 C -0.044080 -0.037874 0.511858 4.912186 0.527667 -0.039129 5 C -0.024255 -0.033569 -0.025409 0.527667 4.799343 0.521371 6 C 0.516466 -0.040346 -0.044783 -0.039129 0.521371 4.919427 7 C 0.005463 0.000195 0.005613 -0.051293 0.339987 -0.055709 8 C 0.000194 0.000015 -0.000138 0.000830 -0.031981 -0.004309 9 O -0.000066 -0.000005 0.000290 -0.001340 -0.027438 0.001771 10 C -0.000002 0.000000 0.000003 -0.000026 -0.000161 0.000427 11 H 0.370426 -0.041029 0.004557 0.000742 0.003533 -0.036896 12 H -0.040826 0.370800 -0.040912 0.004673 0.000717 0.004745 13 H 0.004470 -0.041289 0.371169 -0.038045 0.003780 0.000832 14 H 0.000374 0.004863 -0.042762 0.370549 -0.044122 0.006126 15 H -0.041671 0.004941 0.000399 0.005854 -0.048303 0.370358 16 H -0.000232 0.000020 -0.000099 -0.000430 -0.044288 0.001050 17 H -0.000069 -0.000001 -0.000042 0.000863 0.004366 -0.000201 18 H 0.000000 0.000000 0.000000 -0.000005 0.000330 -0.000018 19 H 0.000000 0.000000 0.000000 0.000003 -0.000136 -0.000004 20 H 0.000000 0.000000 0.000000 0.000003 0.000324 -0.000015 7 8 9 10 11 12 1 C 0.005463 0.000194 -0.000066 -0.000002 0.370426 -0.040826 2 C 0.000195 0.000015 -0.000005 0.000000 -0.041029 0.370800 3 C 0.005613 -0.000138 0.000290 0.000003 0.004557 -0.040912 4 C -0.051293 0.000830 -0.001340 -0.000026 0.000742 0.004673 5 C 0.339987 -0.031981 -0.027438 -0.000161 0.003533 0.000717 6 C -0.055709 -0.004309 0.001771 0.000427 -0.036896 0.004745 7 C 4.961345 0.310033 0.141195 -0.026107 -0.000155 0.000007 8 C 0.310033 4.766409 0.166299 0.369910 -0.000002 0.000000 9 O 0.141195 0.166299 8.298846 -0.042122 0.000000 0.000000 10 C -0.026107 0.369910 -0.042122 4.972476 0.000000 0.000000 11 H -0.000155 -0.000002 0.000000 0.000000 0.610757 -0.005934 12 H 0.000007 0.000000 0.000000 0.000000 -0.005934 0.614760 13 H -0.000161 0.000001 0.000002 0.000000 -0.000191 -0.005942 14 H -0.010936 0.000111 0.005403 0.000007 0.000016 -0.000181 15 H -0.005766 0.001788 -0.000019 -0.000088 -0.006099 -0.000185 16 H 0.377218 -0.023568 -0.030030 0.000271 0.000003 0.000000 17 H -0.029317 0.385789 -0.029259 -0.059989 0.000002 0.000000 18 H -0.004000 -0.027906 0.003799 0.363270 0.000000 0.000000 19 H 0.004357 -0.028934 -0.001723 0.376435 0.000000 0.000000 20 H -0.004048 -0.029800 0.001097 0.379642 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004470 0.000374 -0.041671 -0.000232 -0.000069 0.000000 2 C -0.041289 0.004863 0.004941 0.000020 -0.000001 0.000000 3 C 0.371169 -0.042762 0.000399 -0.000099 -0.000042 0.000000 4 C -0.038045 0.370549 0.005854 -0.000430 0.000863 -0.000005 5 C 0.003780 -0.044122 -0.048303 -0.044288 0.004366 0.000330 6 C 0.000832 0.006126 0.370358 0.001050 -0.000201 -0.000018 7 C -0.000161 -0.010936 -0.005766 0.377218 -0.029317 -0.004000 8 C 0.000001 0.000111 0.001788 -0.023568 0.385789 -0.027906 9 O 0.000002 0.005403 -0.000019 -0.030030 -0.029259 0.003799 10 C 0.000000 0.000007 -0.000088 0.000271 -0.059989 0.363270 11 H -0.000191 0.000016 -0.006099 0.000003 0.000002 0.000000 12 H -0.005942 -0.000181 -0.000185 0.000000 0.000000 0.000000 13 H 0.610766 -0.005815 0.000017 0.000003 0.000000 0.000000 14 H -0.005815 0.616425 -0.000164 0.000468 -0.000009 -0.000001 15 H 0.000017 -0.000164 0.623381 0.001053 0.000164 0.000032 16 H 0.000003 0.000468 0.001053 0.588882 0.001521 -0.000061 17 H 0.000000 -0.000009 0.000164 0.001521 0.611678 0.002403 18 H 0.000000 -0.000001 0.000032 -0.000061 0.002403 0.599476 19 H 0.000000 0.000000 0.000004 0.000052 -0.004213 -0.030557 20 H 0.000000 0.000000 -0.000002 0.001736 0.005260 -0.025330 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000003 0.000003 5 C -0.000136 0.000324 6 C -0.000004 -0.000015 7 C 0.004357 -0.004048 8 C -0.028934 -0.029800 9 O -0.001723 0.001097 10 C 0.376435 0.379642 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000004 -0.000002 16 H 0.000052 0.001736 17 H -0.004213 0.005260 18 H -0.030557 -0.025330 19 H 0.595047 -0.030523 20 H -0.030523 0.583889 Mulliken charges: 1 1 C -0.096769 2 C -0.096026 3 C -0.094878 4 C -0.123006 5 C 0.078243 6 C -0.121166 7 C 0.042078 8 C 0.145258 9 O -0.486699 10 C -0.333946 11 H 0.100271 12 H 0.098276 13 H 0.100404 14 H 0.099648 15 H 0.094306 16 H 0.126431 17 H 0.111053 18 H 0.118567 19 H 0.120191 20 H 0.117765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003502 2 C 0.002250 3 C 0.005525 4 C -0.023359 5 C 0.078243 6 C -0.026860 7 C 0.168509 8 C 0.256311 9 O -0.486699 10 C 0.022576 Electronic spatial extent (au): = 1724.2730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1994 Y= 2.1546 Z= 0.2387 Tot= 2.1770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6638 YY= -57.1057 ZZ= -59.2402 XY= -4.7054 XZ= -1.1935 YZ= -0.6137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6728 YY= -0.7691 ZZ= -2.9037 XY= -4.7054 XZ= -1.1935 YZ= -0.6137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8649 YYY= 1.5061 ZZZ= 0.1955 XYY= 9.2727 XXY= 8.7729 XXZ= -6.9187 XZZ= -13.4441 YZZ= -1.3693 YYZ= 0.3004 XYZ= 1.4021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1692.2758 YYYY= -364.4884 ZZZZ= -110.0409 XXXY= -9.8009 XXXZ= -10.9084 YYYX= -2.0680 YYYZ= 0.5919 ZZZX= 0.8456 ZZZY= -0.6600 XXYY= -358.1452 XXZZ= -324.9585 YYZZ= -88.9172 XXYZ= -0.9626 YYXZ= -2.5811 ZZXY= 1.9974 N-N= 4.837006580872D+02 E-N=-1.952445431443D+03 KE= 4.201262677627D+02 D1PCM: C-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 0.002684447 0.003170920 0.000241757 2 6 -0.004863468 -0.002433240 -0.000013618 3 6 0.003718039 -0.000017008 -0.000938157 4 6 0.006261079 -0.001417007 -0.001844833 5 6 -0.005699117 -0.005483280 -0.002490283 6 6 0.002832849 0.004588266 0.000962412 7 6 0.002008417 -0.004122894 0.029456313 8 6 -0.008522644 0.009463469 -0.023828347 9 8 -0.005952324 -0.008880891 -0.005928674 10 6 0.007383396 0.011047145 0.002605392 11 1 0.000985434 0.000191868 0.000049716 12 1 0.000205774 0.000150382 0.000116266 13 1 0.000548015 0.000508546 0.000062558 14 1 -0.000094479 0.001428200 0.001477386 15 1 0.001043155 -0.000520366 -0.000078468 16 1 0.003488413 0.001294963 -0.003197091 17 1 -0.006687040 -0.009297517 0.001155836 18 1 0.000988562 0.001026462 0.001740804 19 1 0.001194920 0.000625232 0.000584476 20 1 -0.001523428 -0.001323249 -0.000133445 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456313 RMS 0.006233733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019957111 RMS 0.003759973 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00689 0.00949 0.01475 0.02038 0.02069 Eigenvalues --- 0.02079 0.02117 0.02154 0.02162 0.02178 Eigenvalues --- 0.02196 0.02301 0.02584 0.03463 0.05845 Eigenvalues --- 0.06060 0.14096 0.14572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16078 0.18340 0.21309 0.22000 Eigenvalues --- 0.22000 0.23463 0.24996 0.28428 0.31092 Eigenvalues --- 0.31778 0.33876 0.34247 0.34319 0.34329 Eigenvalues --- 0.34963 0.35047 0.35187 0.35188 0.35199 Eigenvalues --- 0.35267 0.35792 0.38852 0.41558 0.41739 Eigenvalues --- 0.45112 0.46053 0.46129 0.46847 RFO step: Lambda=-6.06415351D-03 EMin= 6.89496432D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04210020 RMS(Int)= 0.00118321 Iteration 2 RMS(Cart)= 0.00138476 RMS(Int)= 0.00029837 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00029837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63033 0.00498 0.00000 0.01109 0.01106 2.64139 R2 2.64100 -0.00210 0.00000 -0.00453 -0.00453 2.63647 R3 2.05373 -0.00060 0.00000 -0.00167 -0.00167 2.05205 R4 2.63012 0.00474 0.00000 0.01061 0.01058 2.64070 R5 2.05354 -0.00024 0.00000 -0.00068 -0.00068 2.05286 R6 2.64043 -0.00155 0.00000 -0.00331 -0.00331 2.63712 R7 2.05371 -0.00058 0.00000 -0.00161 -0.00161 2.05210 R8 2.65433 -0.00417 0.00000 -0.00981 -0.00978 2.64455 R9 2.05734 -0.00149 0.00000 -0.00418 -0.00418 2.05316 R10 2.65556 -0.00386 0.00000 -0.00918 -0.00915 2.64641 R11 2.84551 -0.00715 0.00000 -0.02209 -0.02209 2.82342 R12 2.05598 -0.00031 0.00000 -0.00086 -0.00086 2.05512 R13 2.85932 -0.01996 0.00000 -0.07212 -0.07251 2.78680 R14 2.72744 -0.00507 0.00000 -0.01022 -0.01016 2.71728 R15 2.05244 0.00349 0.00000 0.00973 0.00973 2.06217 R16 2.69877 0.00659 0.00000 0.02057 0.02091 2.71968 R17 2.80840 0.01426 0.00000 0.04136 0.04136 2.84976 R18 2.04408 0.00694 0.00000 0.01907 0.01907 2.06315 R19 2.06779 0.00129 0.00000 0.00368 0.00368 2.07147 R20 2.06796 0.00098 0.00000 0.00282 0.00282 2.07077 R21 2.06915 -0.00090 0.00000 -0.00259 -0.00259 2.06656 A1 2.09414 -0.00010 0.00000 0.00154 0.00150 2.09563 A2 2.09495 0.00086 0.00000 0.00410 0.00410 2.09905 A3 2.09410 -0.00076 0.00000 -0.00563 -0.00562 2.08848 A4 2.09026 -0.00088 0.00000 -0.00047 -0.00054 2.08972 A5 2.09701 0.00032 0.00000 -0.00049 -0.00046 2.09655 A6 2.09592 0.00056 0.00000 0.00096 0.00099 2.09691 A7 2.09394 -0.00018 0.00000 0.00131 0.00128 2.09521 A8 2.09698 0.00058 0.00000 0.00229 0.00231 2.09929 A9 2.09227 -0.00040 0.00000 -0.00360 -0.00359 2.08868 A10 2.11977 -0.00346 0.00000 -0.01595 -0.01593 2.10384 A11 2.08078 0.00309 0.00000 0.01612 0.01610 2.09688 A12 2.08263 0.00037 0.00000 -0.00020 -0.00022 2.08240 A13 2.04926 0.00803 0.00000 0.02949 0.02955 2.07881 A14 2.12166 -0.00390 0.00000 -0.01431 -0.01433 2.10732 A15 2.11215 -0.00413 0.00000 -0.01518 -0.01521 2.09694 A16 2.11899 -0.00342 0.00000 -0.01588 -0.01585 2.10314 A17 2.07702 0.00278 0.00000 0.01440 0.01438 2.09140 A18 2.08718 0.00064 0.00000 0.00148 0.00147 2.08864 A19 2.08698 0.00265 0.00000 0.02889 0.02863 2.11561 A20 2.05675 -0.00734 0.00000 -0.03070 -0.03147 2.02528 A21 2.02156 0.00132 0.00000 0.00388 0.00224 2.02380 A22 2.05041 -0.00344 0.00000 0.00158 0.00087 2.05128 A23 2.02207 0.00094 0.00000 -0.02866 -0.02993 1.99214 A24 2.11434 0.00009 0.00000 0.00222 0.00247 2.11681 A25 2.09144 -0.00590 0.00000 -0.03663 -0.03663 2.05481 A26 1.99957 0.00522 0.00000 0.03332 0.03328 2.03286 A27 2.05997 -0.00878 0.00000 -0.05658 -0.05665 2.00332 A28 1.97934 0.00544 0.00000 0.03277 0.03261 2.01195 A29 1.92074 0.00214 0.00000 0.01406 0.01405 1.93479 A30 1.92271 0.00164 0.00000 0.00947 0.00943 1.93214 A31 1.95650 -0.00318 0.00000 -0.01990 -0.01985 1.93665 A32 1.88794 -0.00170 0.00000 -0.00867 -0.00877 1.87918 A33 1.88720 0.00060 0.00000 0.00432 0.00440 1.89159 A34 1.88696 0.00047 0.00000 0.00064 0.00066 1.88762 D1 -0.00076 -0.00002 0.00000 -0.00068 -0.00073 -0.00149 D2 3.14086 -0.00014 0.00000 -0.00486 -0.00488 3.13598 D3 3.14035 0.00021 0.00000 0.00740 0.00736 -3.13548 D4 -0.00122 0.00009 0.00000 0.00321 0.00321 0.00199 D5 -0.00251 0.00018 0.00000 0.00664 0.00657 0.00406 D6 3.13934 0.00022 0.00000 0.00822 0.00817 -3.13568 D7 3.13956 -0.00004 0.00000 -0.00144 -0.00147 3.13809 D8 -0.00177 0.00000 0.00000 0.00014 0.00013 -0.00164 D9 0.00043 -0.00007 0.00000 -0.00250 -0.00249 -0.00206 D10 3.14094 -0.00008 0.00000 -0.00273 -0.00270 3.13824 D11 -3.14120 0.00005 0.00000 0.00168 0.00166 -3.13953 D12 -0.00069 0.00004 0.00000 0.00145 0.00145 0.00076 D13 0.00320 -0.00001 0.00000 -0.00016 -0.00011 0.00309 D14 3.13899 -0.00018 0.00000 -0.00631 -0.00629 3.13270 D15 -3.13731 0.00000 0.00000 0.00006 0.00010 -3.13721 D16 -0.00152 -0.00017 0.00000 -0.00608 -0.00609 -0.00761 D17 -0.00625 0.00012 0.00000 0.00567 0.00569 -0.00056 D18 -3.13159 0.00017 0.00000 0.00554 0.00554 -3.12604 D19 3.14115 0.00028 0.00000 0.01176 0.01177 -3.13026 D20 0.01582 0.00033 0.00000 0.01163 0.01162 0.02744 D21 0.00590 -0.00021 0.00000 -0.00890 -0.00892 -0.00302 D22 -3.13595 -0.00025 0.00000 -0.01048 -0.01052 3.13672 D23 3.13133 -0.00025 0.00000 -0.00876 -0.00877 3.12256 D24 -0.01052 -0.00030 0.00000 -0.01035 -0.01036 -0.02088 D25 -1.88239 -0.00177 0.00000 0.06562 0.06624 -1.81615 D26 -0.71747 0.00565 0.00000 0.09384 0.09296 -0.62451 D27 1.78663 -0.00174 0.00000 -0.00148 -0.00119 1.78544 D28 1.27604 -0.00184 0.00000 0.06507 0.06567 1.34172 D29 2.44096 0.00558 0.00000 0.09330 0.09239 2.53335 D30 -1.33813 -0.00181 0.00000 -0.00202 -0.00175 -1.33988 D31 -2.65886 -0.00016 0.00000 0.00287 0.00289 -2.65597 D32 -0.00892 0.00042 0.00000 0.00778 0.00790 -0.00102 D33 -0.05321 0.00125 0.00000 0.07192 0.07191 0.01870 D34 2.59674 0.00183 0.00000 0.07682 0.07692 2.67365 D35 1.58932 -0.00178 0.00000 0.00497 0.00508 1.59440 D36 -2.61366 -0.00152 0.00000 0.00895 0.00914 -2.60452 D37 -0.51165 -0.00190 0.00000 0.00304 0.00320 -0.50845 D38 2.75799 0.00197 0.00000 0.03035 0.03007 2.78806 D39 -1.44499 0.00223 0.00000 0.03433 0.03413 -1.41085 D40 0.65702 0.00185 0.00000 0.02842 0.02820 0.68522 D41 -1.08970 0.00053 0.00000 0.01795 0.01799 -1.07171 D42 0.99051 0.00080 0.00000 0.02193 0.02204 1.01255 D43 3.09252 0.00041 0.00000 0.01602 0.01611 3.10863 Item Value Threshold Converged? Maximum Force 0.019957 0.000450 NO RMS Force 0.003760 0.000300 NO Maximum Displacement 0.152028 0.001800 NO RMS Displacement 0.042265 0.001200 NO Predicted change in Energy=-3.203988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643147 -3.598461 1.463065 2 6 0 2.389358 -4.827734 0.848065 3 6 0 3.427969 -5.510901 0.209866 4 6 0 4.712125 -4.965202 0.185603 5 6 0 4.973989 -3.735529 0.800219 6 6 0 3.929094 -3.057809 1.440585 7 6 0 6.342677 -3.137719 0.759940 8 6 0 7.226467 -3.171493 1.940003 9 8 0 7.439025 -4.065304 0.832216 10 6 0 8.277932 -2.113410 2.161434 11 1 0 1.843759 -3.062880 1.966364 12 1 0 1.389533 -5.251985 0.869559 13 1 0 3.241458 -6.467992 -0.268068 14 1 0 5.522589 -5.498940 -0.302989 15 1 0 4.123329 -2.103753 1.925103 16 1 0 6.489408 -2.328311 0.042889 17 1 0 6.846404 -3.647790 2.845904 18 1 0 7.879932 -1.287424 2.762218 19 1 0 9.139126 -2.529062 2.696567 20 1 0 8.631660 -1.708081 1.209334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397765 0.000000 3 C 2.417412 1.397400 0.000000 4 C 2.789366 2.419297 1.395504 0.000000 5 C 2.427134 2.806335 2.427064 1.399436 0.000000 6 C 1.395159 2.419608 2.789884 2.413766 1.400421 7 C 3.793837 4.300309 3.798697 2.515604 1.494091 8 C 4.627807 5.228106 4.784850 3.552074 2.586678 9 O 4.859667 5.106926 4.308787 2.943453 2.487203 10 C 5.868893 6.615723 6.234878 4.975099 3.924311 11 H 1.085900 2.159394 3.404088 3.875237 3.407447 12 H 2.158225 1.086324 2.158114 3.404358 3.892656 13 H 3.404262 2.159229 1.085924 2.151059 3.407235 14 H 3.875817 3.404788 2.156524 1.086486 2.151197 15 H 2.153734 3.403930 3.877399 3.400064 2.156775 16 H 4.292308 4.868864 4.419182 3.183127 2.202341 17 H 4.425161 5.024827 4.701657 3.656217 2.774611 18 H 5.869635 6.807656 6.646220 5.495453 4.276350 19 H 6.697976 7.366154 6.905965 5.642522 4.732871 20 H 6.284920 6.987782 6.522176 5.198041 4.201962 6 7 8 9 10 6 C 0.000000 7 C 2.508994 0.000000 8 C 3.336917 1.474712 0.000000 9 O 3.701996 1.437921 1.439191 0.000000 10 C 4.508204 2.599732 1.508028 2.506087 0.000000 11 H 2.150603 4.658469 5.383869 5.796391 6.506776 12 H 3.404386 5.386630 6.288410 6.164898 7.679169 13 H 3.875781 4.665306 5.623414 4.960152 7.087379 14 H 3.396822 2.716198 3.653933 2.648912 5.012695 15 H 1.087524 2.711494 3.281731 4.004488 4.161330 16 H 3.006814 1.091252 2.203010 2.131186 2.780869 17 H 3.291458 2.205711 1.091771 2.140200 2.207282 18 H 4.526599 3.129834 2.157028 3.411147 1.096174 19 H 5.385304 3.455591 2.154848 2.954011 1.095805 20 H 4.897895 2.735921 2.156391 2.668538 1.093577 11 12 13 14 15 11 H 0.000000 12 H 2.490277 0.000000 13 H 4.305930 2.490481 0.000000 14 H 4.961667 4.303256 2.478677 0.000000 15 H 2.473473 4.301067 4.963293 4.295302 0.000000 16 H 5.081476 5.936327 5.270942 3.332756 3.031746 17 H 5.112942 6.021364 5.535883 3.885199 3.262983 18 H 6.342004 7.837422 7.585272 5.717467 3.934364 19 H 7.351227 8.414776 7.686788 5.558493 5.092570 20 H 6.963059 8.069889 7.341236 5.130698 4.581914 16 17 18 19 20 16 H 0.000000 17 H 3.118551 0.000000 18 H 3.226725 2.578083 0.000000 19 H 3.755438 2.555470 1.769617 0.000000 20 H 2.516848 3.102898 1.775809 1.772962 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278189 1.331716 -0.050188 2 6 0 3.050834 0.179256 -0.219314 3 6 0 2.446633 -1.078193 -0.138757 4 6 0 1.077699 -1.180864 0.112063 5 6 0 0.297553 -0.031444 0.281252 6 6 0 0.909073 1.225533 0.196217 7 6 0 -1.164684 -0.136518 0.569580 8 6 0 -2.170788 0.130584 -0.475018 9 8 0 -1.859474 -1.216893 -0.076697 10 6 0 -3.548580 0.633803 -0.124862 11 1 0 2.737688 2.313357 -0.116672 12 1 0 4.115995 0.261062 -0.416395 13 1 0 3.037850 -1.979295 -0.271830 14 1 0 0.604809 -2.157506 0.166798 15 1 0 0.310675 2.124912 0.321695 16 1 0 -1.459740 0.026373 1.607481 17 1 0 -1.811071 0.409085 -1.467492 18 1 0 -3.577372 1.729574 -0.132202 19 1 0 -4.287536 0.276807 -0.851008 20 1 0 -3.851087 0.287543 0.867361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6875586 0.7749440 0.6673490 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1412416677 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.1279487193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.278189 1.331716 -0.050188 2 C 2 1.9255 1.100 3.050834 0.179256 -0.219314 3 C 3 1.9255 1.100 2.446633 -1.078193 -0.138757 4 C 4 1.9255 1.100 1.077699 -1.180864 0.112063 5 C 5 1.9255 1.100 0.297553 -0.031444 0.281252 6 C 6 1.9255 1.100 0.909073 1.225533 0.196217 7 C 7 1.9255 1.100 -1.164684 -0.136518 0.569580 8 C 8 1.9255 1.100 -2.170788 0.130584 -0.475018 9 O 9 1.7500 1.100 -1.859474 -1.216893 -0.076697 10 C 10 1.9255 1.100 -3.548580 0.633803 -0.124862 11 H 11 1.4430 1.100 2.737688 2.313357 -0.116672 12 H 12 1.4430 1.100 4.115995 0.261062 -0.416395 13 H 13 1.4430 1.100 3.037850 -1.979295 -0.271830 14 H 14 1.4430 1.100 0.604809 -2.157506 0.166798 15 H 15 1.4430 1.100 0.310675 2.124912 0.321695 16 H 16 1.4430 1.100 -1.459740 0.026373 1.607481 17 H 17 1.4430 1.100 -1.811071 0.409085 -1.467492 18 H 18 1.4430 1.100 -3.577372 1.729574 -0.132202 19 H 19 1.4430 1.100 -4.287536 0.276807 -0.851008 20 H 20 1.4430 1.100 -3.851087 0.287543 0.867361 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009934 0.000075 0.000498 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208217067. Requested convergence on RMS density matrix=1.00D-08 within 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= 8098347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1615 1481. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1637 954. Error on total polarization charges = 0.00699 SCF Done: E(RB3LYP) = -424.197179811 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0096 D1PCM: C-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 -0.000019001 -0.000508662 -0.000121992 2 6 -0.000217897 -0.000252867 -0.000073288 3 6 -0.000503503 0.000823361 0.000574868 4 6 0.001743146 -0.000961982 -0.000294215 5 6 -0.003269041 -0.000131234 -0.000594945 6 6 -0.000127307 0.001518711 -0.000448159 7 6 -0.001118269 -0.003192317 0.003784014 8 6 0.000947032 0.006423636 -0.000827928 9 8 0.002688844 -0.001532801 -0.001187114 10 6 0.002181119 -0.000204296 0.001502763 11 1 -0.000335513 -0.000216825 0.000013363 12 1 0.000142257 0.000132897 -0.000029845 13 1 -0.000363411 -0.000063930 0.000015586 14 1 0.000050424 0.000716251 0.000668662 15 1 0.000278393 -0.000317156 -0.000225455 16 1 0.000445567 0.000927472 -0.000367153 17 1 -0.000944401 -0.001721733 -0.001496015 18 1 -0.000671901 -0.001074433 -0.000065600 19 1 -0.000226733 0.000022051 -0.000358503 20 1 -0.000679803 -0.000386145 -0.000469044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423636 RMS 0.001398644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982042 RMS 0.000740115 Search for a local minimum. Step number 2 out of a maximum of 108 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= -3.34D-03 DEPred=-3.20D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5673D-01 Trust test= 1.04D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.00948 0.01489 0.02038 0.02070 Eigenvalues --- 0.02079 0.02118 0.02155 0.02162 0.02178 Eigenvalues --- 0.02197 0.02241 0.02687 0.03488 0.05919 Eigenvalues --- 0.05970 0.13561 0.14562 0.14947 0.15951 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16220 0.17373 0.21719 0.21977 Eigenvalues --- 0.22012 0.23363 0.25001 0.28757 0.31217 Eigenvalues --- 0.32601 0.34232 0.34252 0.34322 0.34844 Eigenvalues --- 0.35016 0.35103 0.35187 0.35189 0.35206 Eigenvalues --- 0.35286 0.36271 0.39156 0.41630 0.41950 Eigenvalues --- 0.45104 0.46095 0.46370 0.46846 RFO step: Lambda=-7.23222944D-04 EMin= 6.60083673D-03 Quartic linear search produced a step of 0.09819. Iteration 1 RMS(Cart)= 0.05922214 RMS(Int)= 0.00166656 Iteration 2 RMS(Cart)= 0.00188977 RMS(Int)= 0.00004521 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00004519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64139 -0.00030 0.00109 -0.00085 0.00023 2.64162 R2 2.63647 0.00055 -0.00044 0.00137 0.00093 2.63740 R3 2.05205 0.00015 -0.00016 0.00047 0.00031 2.05236 R4 2.64070 -0.00029 0.00104 -0.00085 0.00018 2.64089 R5 2.05286 -0.00018 -0.00007 -0.00056 -0.00063 2.05223 R6 2.63712 0.00068 -0.00033 0.00163 0.00131 2.63843 R7 2.05210 0.00011 -0.00016 0.00036 0.00021 2.05230 R8 2.64455 -0.00059 -0.00096 -0.00128 -0.00224 2.64231 R9 2.05316 -0.00062 -0.00041 -0.00188 -0.00229 2.05087 R10 2.64641 0.00027 -0.00090 0.00082 -0.00008 2.64634 R11 2.82342 0.00209 -0.00217 0.00743 0.00526 2.82869 R12 2.05512 -0.00033 -0.00008 -0.00101 -0.00110 2.05402 R13 2.78680 -0.00040 -0.00712 -0.00308 -0.01020 2.77660 R14 2.71728 0.00162 -0.00100 0.00511 0.00413 2.72141 R15 2.06217 0.00099 0.00096 0.00296 0.00391 2.06608 R16 2.71968 0.00067 0.00205 0.00302 0.00506 2.72473 R17 2.84976 -0.00064 0.00406 -0.00253 0.00153 2.85129 R18 2.06315 -0.00016 0.00187 -0.00070 0.00117 2.06432 R19 2.07147 -0.00060 0.00036 -0.00196 -0.00159 2.06987 R20 2.07077 -0.00036 0.00028 -0.00118 -0.00090 2.06987 R21 2.06656 0.00005 -0.00025 0.00017 -0.00008 2.06648 A1 2.09563 -0.00001 0.00015 -0.00004 0.00010 2.09574 A2 2.09905 -0.00037 0.00040 -0.00262 -0.00222 2.09683 A3 2.08848 0.00039 -0.00055 0.00268 0.00213 2.09060 A4 2.08972 0.00002 -0.00005 -0.00004 -0.00010 2.08962 A5 2.09655 -0.00005 -0.00005 -0.00027 -0.00031 2.09624 A6 2.09691 0.00004 0.00010 0.00031 0.00041 2.09732 A7 2.09521 0.00040 0.00013 0.00186 0.00198 2.09720 A8 2.09929 -0.00056 0.00023 -0.00342 -0.00319 2.09610 A9 2.08868 0.00016 -0.00035 0.00155 0.00120 2.08988 A10 2.10384 -0.00066 -0.00156 -0.00299 -0.00455 2.09929 A11 2.09688 0.00107 0.00158 0.00642 0.00799 2.10487 A12 2.08240 -0.00041 -0.00002 -0.00346 -0.00349 2.07891 A13 2.07881 0.00064 0.00290 0.00266 0.00556 2.08437 A14 2.10732 -0.00082 -0.00141 -0.00355 -0.00497 2.10236 A15 2.09694 0.00018 -0.00149 0.00083 -0.00067 2.09627 A16 2.10314 -0.00038 -0.00156 -0.00143 -0.00299 2.10015 A17 2.09140 0.00055 0.00141 0.00305 0.00446 2.09586 A18 2.08864 -0.00017 0.00014 -0.00162 -0.00147 2.08717 A19 2.11561 0.00128 0.00281 0.00581 0.00857 2.12418 A20 2.02528 0.00188 -0.00309 0.01501 0.01181 2.03708 A21 2.02380 -0.00079 0.00022 -0.00529 -0.00522 2.01858 A22 2.05128 -0.00061 0.00009 -0.00312 -0.00310 2.04818 A23 1.99214 -0.00131 -0.00294 -0.00882 -0.01188 1.98026 A24 2.11681 0.00242 0.00024 0.01554 0.01570 2.13251 A25 2.05481 -0.00298 -0.00360 -0.01197 -0.01573 2.03908 A26 2.03286 -0.00069 0.00327 -0.00374 -0.00051 2.03235 A27 2.00332 -0.00076 -0.00556 -0.01716 -0.02277 1.98054 A28 2.01195 0.00089 0.00320 0.00682 0.00994 2.02189 A29 1.93479 -0.00139 0.00138 -0.01033 -0.00898 1.92581 A30 1.93214 0.00039 0.00093 0.00351 0.00445 1.93659 A31 1.93665 -0.00102 -0.00195 -0.00695 -0.00891 1.92774 A32 1.87918 0.00058 -0.00086 0.00456 0.00370 1.88288 A33 1.89159 0.00107 0.00043 0.00544 0.00582 1.89741 A34 1.88762 0.00047 0.00007 0.00450 0.00458 1.89220 D1 -0.00149 0.00006 -0.00007 0.00301 0.00294 0.00144 D2 3.13598 0.00006 -0.00048 0.00320 0.00272 3.13870 D3 -3.13548 0.00002 0.00072 0.00060 0.00133 -3.13416 D4 0.00199 0.00002 0.00032 0.00080 0.00111 0.00310 D5 0.00406 -0.00008 0.00065 -0.00470 -0.00406 0.00000 D6 -3.13568 -0.00004 0.00080 -0.00221 -0.00142 -3.13709 D7 3.13809 -0.00005 -0.00014 -0.00233 -0.00247 3.13562 D8 -0.00164 0.00000 0.00001 0.00015 0.00017 -0.00147 D9 -0.00206 0.00000 -0.00024 0.00007 -0.00018 -0.00224 D10 3.13824 -0.00002 -0.00026 -0.00071 -0.00098 3.13726 D11 -3.13953 0.00000 0.00016 -0.00012 0.00004 -3.13949 D12 0.00076 -0.00002 0.00014 -0.00090 -0.00076 0.00001 D13 0.00309 -0.00003 -0.00001 -0.00150 -0.00150 0.00159 D14 3.13270 -0.00011 -0.00062 -0.00508 -0.00572 3.12698 D15 -3.13721 -0.00002 0.00001 -0.00072 -0.00070 -3.13792 D16 -0.00761 -0.00010 -0.00060 -0.00431 -0.00492 -0.01253 D17 -0.00056 0.00001 0.00056 -0.00014 0.00041 -0.00014 D18 -3.12604 0.00008 0.00054 0.00434 0.00489 -3.12115 D19 -3.13026 0.00008 0.00116 0.00334 0.00449 -3.12577 D20 0.02744 0.00015 0.00114 0.00783 0.00896 0.03640 D21 -0.00302 0.00005 -0.00088 0.00324 0.00237 -0.00065 D22 3.13672 0.00000 -0.00103 0.00077 -0.00025 3.13646 D23 3.12256 -0.00003 -0.00086 -0.00126 -0.00214 3.12043 D24 -0.02088 -0.00007 -0.00102 -0.00373 -0.00476 -0.02564 D25 -1.81615 0.00008 0.00650 0.08402 0.09055 -1.72560 D26 -0.62451 0.00136 0.00913 0.09363 0.10273 -0.52178 D27 1.78544 0.00053 -0.00012 0.09108 0.09099 1.87643 D28 1.34172 0.00014 0.00645 0.08854 0.09500 1.43672 D29 2.53335 0.00141 0.00907 0.09815 0.10718 2.64054 D30 -1.33988 0.00059 -0.00017 0.09560 0.09544 -1.24444 D31 -2.65597 0.00010 0.00028 0.00575 0.00616 -2.64982 D32 -0.00102 0.00103 0.00078 0.03104 0.03172 0.03070 D33 0.01870 -0.00039 0.00706 -0.00191 0.00525 0.02395 D34 2.67365 0.00053 0.00755 0.02337 0.03081 2.70446 D35 1.59440 -0.00039 0.00050 0.01635 0.01696 1.61135 D36 -2.60452 -0.00032 0.00090 0.01763 0.01863 -2.58589 D37 -0.50845 -0.00014 0.00031 0.02103 0.02142 -0.48702 D38 2.78806 0.00076 0.00295 0.02187 0.02482 2.81288 D39 -1.41085 0.00084 0.00335 0.02316 0.02649 -1.38437 D40 0.68522 0.00102 0.00277 0.02655 0.02928 0.71450 D41 -1.07171 -0.00027 0.00177 -0.00336 -0.00165 -1.07336 D42 1.01255 -0.00020 0.00216 -0.00207 0.00002 1.01257 D43 3.10863 -0.00002 0.00158 0.00132 0.00281 3.11144 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.170996 0.001800 NO RMS Displacement 0.059413 0.001200 NO Predicted change in Energy=-4.209015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619513 -3.582161 1.429475 2 6 0 2.388159 -4.832647 0.849094 3 6 0 3.444391 -5.524996 0.250743 4 6 0 4.725064 -4.969289 0.230065 5 6 0 4.960257 -3.718370 0.808851 6 6 0 3.900184 -3.027803 1.409210 7 6 0 6.326012 -3.107214 0.765971 8 6 0 7.243662 -3.186195 1.910768 9 8 0 7.442200 -4.017022 0.749178 10 6 0 8.294140 -2.135254 2.172709 11 1 0 1.805009 -3.041360 1.902393 12 1 0 1.392383 -5.265648 0.866967 13 1 0 3.272282 -6.498707 -0.198400 14 1 0 5.553246 -5.506651 -0.220692 15 1 0 4.081076 -2.057363 1.864148 16 1 0 6.444475 -2.260336 0.084708 17 1 0 6.893716 -3.738277 2.786017 18 1 0 7.902385 -1.364706 2.845414 19 1 0 9.179346 -2.575181 2.644534 20 1 0 8.601479 -1.660599 1.236727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397885 0.000000 3 C 2.417528 1.397497 0.000000 4 C 2.792142 2.421363 1.396195 0.000000 5 C 2.425450 2.803377 2.423475 1.398252 0.000000 6 C 1.395651 2.420209 2.790298 2.416647 1.400381 7 C 3.795254 4.300084 3.796692 2.513475 1.496876 8 C 4.665961 5.235825 4.760266 3.513904 2.590631 9 O 4.889808 5.120406 4.301732 2.925597 2.500559 10 C 5.903163 6.626349 6.221283 4.954183 3.934608 11 H 1.086063 2.158289 3.403523 3.878185 3.407310 12 H 2.157868 1.085992 2.158178 3.405912 3.889367 13 H 3.403282 2.157469 1.086032 2.152505 3.405010 14 H 3.877306 3.408299 2.160985 1.085276 2.146985 15 H 2.156413 3.405658 3.877231 3.400627 2.155355 16 H 4.264499 4.863617 4.436899 3.211842 2.202986 17 H 4.487024 5.024874 4.638730 3.570901 2.765474 18 H 5.901757 6.813120 6.626767 5.470690 4.282925 19 H 6.746984 7.378346 6.879052 5.603753 4.741026 20 H 6.285974 6.986952 6.519301 5.194939 4.204283 6 7 8 9 10 6 C 0.000000 7 C 2.510917 0.000000 8 C 3.384597 1.469312 0.000000 9 O 3.736318 1.440107 1.441868 0.000000 10 C 4.548233 2.607133 1.508839 2.508644 0.000000 11 H 2.152480 4.662109 5.440588 5.836073 6.557661 12 H 3.404562 5.386069 6.296913 6.178449 7.690161 13 H 3.876319 4.664494 5.585086 4.944177 7.062644 14 H 3.396156 2.707022 3.575631 2.593798 4.960563 15 H 1.086943 2.710705 3.358331 4.047293 4.225066 16 H 2.969297 1.093323 2.197819 2.126717 2.792249 17 H 3.370698 2.191144 1.092391 2.127733 2.215179 18 H 4.565763 3.137733 2.150652 3.411856 1.095330 19 H 5.440629 3.457394 2.158385 2.947704 1.095328 20 H 4.899099 2.737162 2.150684 2.671023 1.093534 11 12 13 14 15 11 H 0.000000 12 H 2.487936 0.000000 13 H 4.303425 2.487863 0.000000 14 H 4.963308 4.307420 2.487463 0.000000 15 H 2.479958 4.303085 4.963244 4.290854 0.000000 16 H 5.043671 5.930216 5.301580 3.380254 2.965343 17 H 5.211662 6.023311 5.444401 3.736884 3.403859 18 H 6.393626 7.842942 7.553849 5.663494 4.005629 19 H 7.426234 8.428236 7.640010 5.472809 5.183580 20 H 6.967181 8.068716 7.339430 5.119366 4.580952 16 17 18 19 20 16 H 0.000000 17 H 3.111783 0.000000 18 H 3.247946 2.579686 0.000000 19 H 3.759170 2.568446 1.770941 0.000000 20 H 2.517836 3.103788 1.778808 1.775474 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309957 1.315444 -0.044858 2 6 0 3.055572 0.147118 -0.226946 3 6 0 2.422262 -1.096780 -0.158880 4 6 0 1.051014 -1.172975 0.092586 5 6 0 0.301975 -0.006616 0.276040 6 6 0 0.939112 1.238436 0.205528 7 6 0 -1.163332 -0.084563 0.571734 8 6 0 -2.173986 0.100030 -0.478686 9 8 0 -1.873643 -1.214754 0.031331 10 6 0 -3.552488 0.637055 -0.182153 11 1 0 2.794001 2.285922 -0.103224 12 1 0 4.121792 0.206596 -0.424472 13 1 0 2.994966 -2.008144 -0.303421 14 1 0 0.549447 -2.134524 0.133539 15 1 0 0.358474 2.146959 0.342970 16 1 0 -1.453202 0.162174 1.596650 17 1 0 -1.805613 0.267844 -1.493307 18 1 0 -3.571789 1.725267 -0.305318 19 1 0 -4.294990 0.208236 -0.863732 20 1 0 -3.844455 0.394812 0.843464 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6862047 0.7721067 0.6659007 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8827737953 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.8694918071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.309957 1.315444 -0.044858 2 C 2 1.9255 1.100 3.055572 0.147118 -0.226946 3 C 3 1.9255 1.100 2.422262 -1.096780 -0.158880 4 C 4 1.9255 1.100 1.051014 -1.172975 0.092586 5 C 5 1.9255 1.100 0.301975 -0.006616 0.276040 6 C 6 1.9255 1.100 0.939112 1.238436 0.205528 7 C 7 1.9255 1.100 -1.163332 -0.084563 0.571734 8 C 8 1.9255 1.100 -2.173986 0.100030 -0.478686 9 O 9 1.7500 1.100 -1.873643 -1.214754 0.031331 10 C 10 1.9255 1.100 -3.552488 0.637055 -0.182153 11 H 11 1.4430 1.100 2.794001 2.285922 -0.103224 12 H 12 1.4430 1.100 4.121792 0.206596 -0.424472 13 H 13 1.4430 1.100 2.994966 -2.008144 -0.303421 14 H 14 1.4430 1.100 0.549447 -2.134524 0.133539 15 H 15 1.4430 1.100 0.358474 2.146959 0.342970 16 H 16 1.4430 1.100 -1.453202 0.162174 1.596650 17 H 17 1.4430 1.100 -1.805613 0.267844 -1.493307 18 H 18 1.4430 1.100 -3.571789 1.725267 -0.305318 19 H 19 1.4430 1.100 -4.294990 0.208236 -0.863732 20 H 20 1.4430 1.100 -3.844455 0.394812 0.843464 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012231 -0.000210 0.003227 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208220543. Requested convergence on RMS density matrix=1.00D-08 within 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= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1625 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1156 587. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -424.197813429 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 D1PCM: C-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 0.000250241 0.000001788 -0.000025370 2 6 0.000564563 -0.000163824 -0.000171545 3 6 -0.000560677 0.000218655 0.000344167 4 6 -0.000022179 -0.000869448 0.000806666 5 6 0.000037341 0.000462273 -0.000827331 6 6 -0.000384125 0.000510309 -0.000635081 7 6 -0.001438260 -0.001150244 -0.001227081 8 6 0.003443269 0.001447311 0.002772065 9 8 0.000101468 -0.000346207 -0.001271529 10 6 -0.000553597 -0.000694385 0.000341083 11 1 -0.000095238 -0.000039870 -0.000006736 12 1 -0.000004241 0.000004780 -0.000043016 13 1 -0.000153795 -0.000066012 -0.000063696 14 1 0.000107054 0.000206314 0.000027351 15 1 -0.000076326 0.000093381 -0.000058337 16 1 -0.000422234 0.000420669 0.000881599 17 1 -0.000176509 0.000239601 -0.000454171 18 1 -0.000044515 -0.000140601 0.000018724 19 1 -0.000400085 -0.000286731 -0.000372670 20 1 -0.000172153 0.000152242 -0.000035091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443269 RMS 0.000766196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529332 RMS 0.000424762 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-04 DEPred=-4.21D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6125D-01 Trust test= 1.51D+00 RLast= 2.54D-01 DXMaxT set to 7.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00181 0.00944 0.01498 0.02041 0.02070 Eigenvalues --- 0.02085 0.02120 0.02155 0.02162 0.02179 Eigenvalues --- 0.02196 0.02474 0.02678 0.03462 0.05973 Eigenvalues --- 0.06033 0.13655 0.14881 0.15564 0.15934 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16153 0.16574 0.18510 0.21891 0.22002 Eigenvalues --- 0.22399 0.23430 0.25288 0.31166 0.31591 Eigenvalues --- 0.33572 0.34247 0.34299 0.34480 0.34967 Eigenvalues --- 0.35051 0.35078 0.35187 0.35199 0.35212 Eigenvalues --- 0.35970 0.38039 0.39316 0.41677 0.43065 Eigenvalues --- 0.45183 0.46177 0.46358 0.47159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.12397295D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.51609 -1.51609 Iteration 1 RMS(Cart)= 0.12476862 RMS(Int)= 0.05657393 Iteration 2 RMS(Cart)= 0.11364948 RMS(Int)= 0.00834312 Iteration 3 RMS(Cart)= 0.01537696 RMS(Int)= 0.00025291 Iteration 4 RMS(Cart)= 0.00014272 RMS(Int)= 0.00023264 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64162 -0.00007 0.00034 0.00175 0.00208 2.64370 R2 2.63740 -0.00017 0.00141 -0.00166 -0.00025 2.63715 R3 2.05236 0.00005 0.00047 0.00004 0.00051 2.05287 R4 2.64089 -0.00062 0.00028 -0.00115 -0.00089 2.64000 R5 2.05223 0.00000 -0.00095 -0.00024 -0.00119 2.05103 R6 2.63843 0.00019 0.00198 0.00057 0.00255 2.64097 R7 2.05230 0.00011 0.00031 0.00047 0.00078 2.05308 R8 2.64231 0.00032 -0.00339 -0.00050 -0.00389 2.63843 R9 2.05087 -0.00003 -0.00347 -0.00146 -0.00492 2.04595 R10 2.64634 0.00022 -0.00011 -0.00054 -0.00064 2.64570 R11 2.82869 0.00014 0.00798 -0.00244 0.00554 2.83423 R12 2.05402 0.00004 -0.00166 -0.00006 -0.00173 2.05230 R13 2.77660 0.00253 -0.01547 0.00325 -0.01183 2.76477 R14 2.72141 0.00011 0.00626 -0.00266 0.00354 2.72494 R15 2.06608 -0.00027 0.00593 0.00084 0.00677 2.07285 R16 2.72473 0.00072 0.00767 0.01109 0.01843 2.74316 R17 2.85129 -0.00149 0.00232 -0.00196 0.00036 2.85165 R18 2.06432 -0.00043 0.00178 0.00118 0.00295 2.06727 R19 2.06987 -0.00007 -0.00242 -0.00002 -0.00244 2.06744 R20 2.06987 -0.00037 -0.00137 -0.00218 -0.00354 2.06633 R21 2.06648 0.00005 -0.00012 -0.00020 -0.00033 2.06615 A1 2.09574 0.00010 0.00016 0.00094 0.00107 2.09681 A2 2.09683 -0.00015 -0.00336 -0.00132 -0.00469 2.09215 A3 2.09060 0.00005 0.00322 0.00040 0.00362 2.09423 A4 2.08962 0.00020 -0.00015 0.00138 0.00120 2.09082 A5 2.09624 -0.00008 -0.00048 -0.00058 -0.00104 2.09520 A6 2.09732 -0.00012 0.00063 -0.00079 -0.00015 2.09717 A7 2.09720 -0.00006 0.00301 -0.00032 0.00267 2.09987 A8 2.09610 -0.00010 -0.00483 -0.00154 -0.00637 2.08973 A9 2.08988 0.00016 0.00182 0.00187 0.00370 2.09358 A10 2.09929 -0.00001 -0.00690 -0.00372 -0.01062 2.08867 A11 2.10487 0.00024 0.01212 0.00802 0.02013 2.12500 A12 2.07891 -0.00023 -0.00529 -0.00429 -0.00959 2.06932 A13 2.08437 -0.00012 0.00843 0.00636 0.01481 2.09918 A14 2.10236 0.00039 -0.00753 -0.00025 -0.00779 2.09457 A15 2.09627 -0.00027 -0.00101 -0.00601 -0.00703 2.08924 A16 2.10015 -0.00011 -0.00453 -0.00463 -0.00915 2.09100 A17 2.09586 -0.00001 0.00675 0.00312 0.00987 2.10572 A18 2.08717 0.00012 -0.00224 0.00153 -0.00071 2.08646 A19 2.12418 0.00073 0.01299 0.01187 0.02458 2.14876 A20 2.03708 0.00059 0.01790 0.00868 0.02627 2.06335 A21 2.01858 -0.00051 -0.00791 -0.00745 -0.01521 2.00336 A22 2.04818 -0.00028 -0.00470 -0.00672 -0.01134 2.03684 A23 1.98026 -0.00002 -0.01802 -0.00422 -0.02232 1.95793 A24 2.13251 0.00079 0.02380 0.00911 0.03231 2.16482 A25 2.03908 -0.00053 -0.02384 -0.01673 -0.04123 1.99786 A26 2.03235 0.00046 -0.00077 0.01197 0.01099 2.04334 A27 1.98054 -0.00004 -0.03453 -0.01651 -0.05121 1.92933 A28 2.02189 -0.00017 0.01508 0.00871 0.02368 2.04557 A29 1.92581 -0.00004 -0.01362 0.00087 -0.01287 1.91295 A30 1.93659 -0.00061 0.00674 -0.00669 0.00007 1.93666 A31 1.92774 0.00007 -0.01352 -0.00452 -0.01816 1.90958 A32 1.88288 0.00033 0.00561 0.00374 0.00937 1.89225 A33 1.89741 0.00002 0.00882 0.00287 0.01144 1.90885 A34 1.89220 0.00025 0.00694 0.00415 0.01110 1.90330 D1 0.00144 0.00000 0.00445 0.00073 0.00521 0.00665 D2 3.13870 0.00003 0.00412 0.00327 0.00740 -3.13709 D3 -3.13416 -0.00002 0.00201 -0.00056 0.00148 -3.13267 D4 0.00310 0.00001 0.00169 0.00198 0.00367 0.00678 D5 0.00000 0.00000 -0.00615 0.00068 -0.00547 -0.00547 D6 -3.13709 -0.00004 -0.00215 -0.00368 -0.00584 3.14026 D7 3.13562 0.00002 -0.00375 0.00196 -0.00177 3.13385 D8 -0.00147 -0.00002 0.00025 -0.00240 -0.00213 -0.00361 D9 -0.00224 0.00000 -0.00027 -0.00047 -0.00073 -0.00296 D10 3.13726 0.00004 -0.00148 0.00343 0.00194 3.13920 D11 -3.13949 -0.00003 0.00006 -0.00301 -0.00292 3.14077 D12 0.00001 0.00001 -0.00115 0.00090 -0.00025 -0.00025 D13 0.00159 -0.00001 -0.00228 -0.00120 -0.00347 -0.00188 D14 3.12698 0.00002 -0.00867 0.00013 -0.00860 3.11838 D15 -3.13792 -0.00004 -0.00107 -0.00509 -0.00613 3.13914 D16 -0.01253 -0.00002 -0.00745 -0.00376 -0.01126 -0.02378 D17 -0.00014 0.00001 0.00063 0.00259 0.00321 0.00307 D18 -3.12115 -0.00003 0.00742 -0.00325 0.00418 -3.11697 D19 -3.12577 -0.00002 0.00680 0.00117 0.00790 -3.11787 D20 0.03640 -0.00006 0.01359 -0.00467 0.00887 0.04527 D21 -0.00065 0.00000 0.00359 -0.00233 0.00125 0.00059 D22 3.13646 0.00004 -0.00039 0.00201 0.00164 3.13810 D23 3.12043 0.00004 -0.00324 0.00356 0.00027 3.12070 D24 -0.02564 0.00008 -0.00721 0.00789 0.00066 -0.02498 D25 -1.72560 0.00064 0.13728 0.27271 0.40964 -1.31596 D26 -0.52178 0.00082 0.15575 0.28579 0.44202 -0.07976 D27 1.87643 0.00089 0.13795 0.28017 0.41803 2.29446 D28 1.43672 0.00060 0.14403 0.26668 0.41034 1.84706 D29 2.64054 0.00078 0.16250 0.27977 0.44273 3.08326 D30 -1.24444 0.00085 0.14470 0.27415 0.41873 -0.82570 D31 -2.64982 0.00019 0.00933 0.01672 0.02681 -2.62301 D32 0.03070 0.00033 0.04809 0.02124 0.06869 0.09939 D33 0.02395 -0.00011 0.00795 0.00906 0.01755 0.04149 D34 2.70446 0.00003 0.04670 0.01358 0.05943 2.76389 D35 1.61135 0.00026 0.02571 0.03132 0.05741 1.66876 D36 -2.58589 0.00025 0.02824 0.03226 0.06080 -2.52510 D37 -0.48702 0.00021 0.03248 0.03010 0.06281 -0.42422 D38 2.81288 -0.00007 0.03763 0.03483 0.07272 2.88560 D39 -1.38437 -0.00008 0.04016 0.03577 0.07611 -1.30825 D40 0.71450 -0.00012 0.04439 0.03361 0.07812 0.79262 D41 -1.07336 0.00021 -0.00250 0.03309 0.03017 -1.04319 D42 1.01257 0.00020 0.00003 0.03402 0.03356 1.04613 D43 3.11144 0.00016 0.00427 0.03186 0.03557 -3.13617 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.717639 0.001800 NO RMS Displacement 0.248612 0.001200 NO Predicted change in Energy=-1.050981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535143 -3.527752 1.274869 2 6 0 2.394393 -4.855089 0.855913 3 6 0 3.516601 -5.572933 0.435157 4 6 0 4.777464 -4.970193 0.427639 5 6 0 4.911782 -3.643432 0.841192 6 6 0 3.791046 -2.919403 1.265278 7 6 0 6.256043 -2.979233 0.806205 8 6 0 7.308033 -3.251864 1.785751 9 8 0 7.400077 -3.774467 0.434599 10 6 0 8.351988 -2.246482 2.205910 11 1 0 1.664659 -2.971025 1.610172 12 1 0 1.416246 -5.325431 0.860018 13 1 0 3.406482 -6.604380 0.112118 14 1 0 5.665721 -5.510974 0.126419 15 1 0 3.909616 -1.889099 1.587572 16 1 0 6.267926 -1.989912 0.332598 17 1 0 7.072739 -4.053355 2.492140 18 1 0 8.029975 -1.744465 3.123085 19 1 0 9.310960 -2.735426 2.398128 20 1 0 8.482085 -1.504867 1.413120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398986 0.000000 3 C 2.418913 1.397028 0.000000 4 C 2.797577 2.423984 1.397543 0.000000 5 C 2.418650 2.793847 2.415444 1.396196 0.000000 6 C 1.395518 2.421797 2.793858 2.424954 1.400042 7 C 3.790200 4.293443 3.790713 2.508672 1.499808 8 C 4.808075 5.251551 4.646119 3.346775 2.605290 9 O 4.943127 5.138300 4.279704 2.882345 2.524698 10 C 6.028613 6.642309 6.130401 4.833019 3.955874 11 H 1.086331 2.156645 3.402980 3.883891 3.404007 12 H 2.157703 1.085361 2.157140 3.407482 3.879207 13 H 3.402479 2.153503 1.086446 2.156319 3.400690 14 H 3.879771 3.415251 2.172067 1.082672 2.137063 15 H 2.161514 3.410033 3.879840 3.404666 2.153858 16 H 4.145659 4.846376 4.518667 3.333555 2.198163 17 H 4.727344 5.020652 4.380230 3.220411 2.750164 18 H 6.065409 6.824650 6.500206 5.315034 4.305373 19 H 6.913840 7.396642 6.743834 5.424906 4.754082 20 H 6.283096 6.970974 6.493197 5.167580 4.200908 6 7 8 9 10 6 C 0.000000 7 C 2.508095 0.000000 8 C 3.570801 1.463052 0.000000 9 O 3.800825 1.441979 1.451620 0.000000 10 C 4.705296 2.624706 1.509029 2.525552 0.000000 11 H 2.154794 4.661249 5.653085 5.909527 6.752795 12 H 3.404832 5.378771 6.314255 6.196185 7.706871 13 H 3.880300 4.662987 5.409484 4.905222 6.916160 14 H 3.395239 2.687062 3.248715 2.473544 4.711392 15 H 1.086029 2.702711 3.666829 4.131257 4.499415 16 H 2.805134 1.096905 2.187693 2.115848 2.813972 17 H 3.682465 2.159423 1.093954 2.101999 2.232307 18 H 4.774981 3.168504 2.140540 3.427191 1.094041 19 H 5.637965 3.453430 2.157181 2.930277 1.093453 20 H 4.901900 2.738131 2.137581 2.698024 1.093360 11 12 13 14 15 11 H 0.000000 12 H 2.483479 0.000000 13 H 4.298766 2.481150 0.000000 14 H 4.966021 4.316322 2.509961 0.000000 15 H 2.492169 4.307506 4.966285 4.282155 0.000000 16 H 4.876970 5.911231 5.434132 3.578133 2.673340 17 H 5.585395 6.023115 5.060995 3.114641 3.937968 18 H 6.656621 7.854056 7.352645 5.362489 4.399554 19 H 7.690403 8.449877 7.420075 5.113912 5.527005 20 H 6.976084 8.051628 7.311593 5.063240 4.591900 16 17 18 19 20 16 H 0.000000 17 H 3.093403 0.000000 18 H 3.309362 2.577861 0.000000 19 H 3.752634 2.599117 1.774398 0.000000 20 H 2.511035 3.105694 1.784879 1.780885 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425972 1.235829 -0.032596 2 6 0 3.060607 0.008859 -0.253823 3 6 0 2.315649 -1.172682 -0.227643 4 6 0 0.941089 -1.134529 0.021870 5 6 0 0.313420 0.091990 0.247806 6 6 0 1.054461 1.279541 0.221410 7 6 0 -1.155362 0.139012 0.547624 8 6 0 -2.186022 -0.049759 -0.473467 9 8 0 -1.901936 -1.093511 0.494560 10 6 0 -3.554748 0.583331 -0.419129 11 1 0 3.002568 2.156074 -0.060912 12 1 0 4.128125 -0.023756 -0.447087 13 1 0 2.809140 -2.124787 -0.401789 14 1 0 0.337686 -2.033450 0.026553 15 1 0 0.553587 2.227314 0.395511 16 1 0 -1.428055 0.751304 1.415920 17 1 0 -1.801565 -0.325927 -1.459702 18 1 0 -3.554971 1.507972 -1.003906 19 1 0 -4.312694 -0.087379 -0.833020 20 1 0 -3.808735 0.811169 0.619628 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6841208 0.7620153 0.6677305 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.5289642659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.5156528568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.425972 1.235829 -0.032596 2 C 2 1.9255 1.100 3.060607 0.008859 -0.253823 3 C 3 1.9255 1.100 2.315649 -1.172682 -0.227643 4 C 4 1.9255 1.100 0.941089 -1.134529 0.021870 5 C 5 1.9255 1.100 0.313420 0.091990 0.247806 6 C 6 1.9255 1.100 1.054461 1.279541 0.221410 7 C 7 1.9255 1.100 -1.155362 0.139012 0.547624 8 C 8 1.9255 1.100 -2.186022 -0.049759 -0.473467 9 O 9 1.7500 1.100 -1.901936 -1.093511 0.494560 10 C 10 1.9255 1.100 -3.554748 0.583331 -0.419129 11 H 11 1.4430 1.100 3.002568 2.156074 -0.060912 12 H 12 1.4430 1.100 4.128125 -0.023756 -0.447087 13 H 13 1.4430 1.100 2.809140 -2.124787 -0.401789 14 H 14 1.4430 1.100 0.337686 -2.033450 0.026553 15 H 15 1.4430 1.100 0.553587 2.227314 0.395511 16 H 16 1.4430 1.100 -1.428055 0.751304 1.415920 17 H 17 1.4430 1.100 -1.801565 -0.325927 -1.459702 18 H 18 1.4430 1.100 -3.554971 1.507972 -1.003906 19 H 19 1.4430 1.100 -4.312694 -0.087379 -0.833020 20 H 20 1.4430 1.100 -3.808735 0.811169 0.619628 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998233 0.058139 -0.001038 0.012213 Ang= 6.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208080565. Requested convergence on RMS density matrix=1.00D-08 within 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= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1595. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1563 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1595. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1594 964. Error on total polarization charges = 0.00700 SCF Done: E(RB3LYP) = -424.199094645 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0096 D1PCM: C-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 -0.000262363 0.000127625 0.000558690 2 6 0.001362227 0.000832440 0.000044248 3 6 0.000142997 -0.001121870 -0.000070654 4 6 -0.004329564 -0.000469268 0.003134437 5 6 0.007112723 0.002390159 -0.001596969 6 6 -0.000877840 -0.002196778 -0.001133543 7 6 -0.003429081 0.007084461 -0.009074472 8 6 0.005643679 -0.011073529 0.003822348 9 8 -0.002324384 0.002406376 0.002236628 10 6 -0.005495536 -0.001796395 -0.002668210 11 1 0.000228134 0.000273361 -0.000139256 12 1 -0.000321234 -0.000168333 -0.000055786 13 1 0.000381852 0.000004660 -0.000040073 14 1 0.000383586 -0.001082574 -0.001852501 15 1 -0.000726292 0.000750156 -0.000159924 16 1 -0.001784120 -0.001231927 0.003014932 17 1 0.001989620 0.003507768 0.002886302 18 1 0.000751510 0.001121444 0.000221411 19 1 0.000224555 -0.000411270 -0.000165533 20 1 0.001329531 0.001053494 0.001037924 ------------------------------------------------------------------- Cartesian Forces: Max 0.011073529 RMS 0.002942877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007054451 RMS 0.001434122 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-03 DEPred=-1.05D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.2803D+00 3.1889D+00 Trust test= 1.22D+00 RLast= 1.06D+00 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00946 0.01513 0.02054 0.02074 Eigenvalues --- 0.02103 0.02120 0.02154 0.02162 0.02179 Eigenvalues --- 0.02196 0.02493 0.02709 0.03493 0.06032 Eigenvalues --- 0.06182 0.13451 0.14862 0.15731 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.16127 0.16514 0.19985 0.21936 0.22008 Eigenvalues --- 0.22662 0.23962 0.25697 0.31266 0.31958 Eigenvalues --- 0.33786 0.34247 0.34334 0.34512 0.34971 Eigenvalues --- 0.35033 0.35083 0.35188 0.35199 0.35213 Eigenvalues --- 0.36059 0.39103 0.39939 0.41710 0.44241 Eigenvalues --- 0.45539 0.46185 0.46722 0.47935 RFO step: Lambda=-8.90542242D-04 EMin= 1.13607195D-03 Quartic linear search produced a step of 0.07943. Iteration 1 RMS(Cart)= 0.08732646 RMS(Int)= 0.00327378 Iteration 2 RMS(Cart)= 0.00388901 RMS(Int)= 0.00002024 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00001975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64370 -0.00053 0.00017 -0.00067 -0.00051 2.64319 R2 2.63715 -0.00058 -0.00002 -0.00020 -0.00022 2.63692 R3 2.05287 -0.00009 0.00004 -0.00002 0.00002 2.05289 R4 2.64000 -0.00058 -0.00007 -0.00020 -0.00027 2.63973 R5 2.05103 0.00036 -0.00009 0.00034 0.00025 2.05128 R6 2.64097 -0.00077 0.00020 -0.00053 -0.00032 2.64065 R7 2.05308 -0.00003 0.00006 -0.00007 -0.00001 2.05308 R8 2.63843 0.00232 -0.00031 0.00224 0.00194 2.64037 R9 2.04595 0.00137 -0.00039 0.00143 0.00104 2.04700 R10 2.64570 0.00059 -0.00005 0.00082 0.00078 2.64647 R11 2.83423 -0.00251 0.00044 -0.00287 -0.00243 2.83180 R12 2.05230 0.00058 -0.00014 0.00042 0.00028 2.05258 R13 2.76477 0.00705 -0.00094 0.01072 0.00981 2.77457 R14 2.72494 -0.00122 0.00028 -0.00066 -0.00039 2.72455 R15 2.07285 -0.00243 0.00054 -0.00213 -0.00159 2.07126 R16 2.74316 -0.00151 0.00146 -0.00145 0.00000 2.74316 R17 2.85165 -0.00267 0.00003 -0.00298 -0.00296 2.84869 R18 2.06727 -0.00114 0.00023 -0.00093 -0.00070 2.06658 R19 2.06744 0.00048 -0.00019 -0.00008 -0.00027 2.06717 R20 2.06633 0.00035 -0.00028 0.00067 0.00039 2.06672 R21 2.06615 0.00012 -0.00003 0.00015 0.00012 2.06627 A1 2.09681 0.00008 0.00009 -0.00026 -0.00018 2.09663 A2 2.09215 0.00030 -0.00037 0.00041 0.00003 2.09218 A3 2.09423 -0.00037 0.00029 -0.00014 0.00015 2.09438 A4 2.09082 0.00024 0.00010 -0.00008 0.00001 2.09083 A5 2.09520 -0.00009 -0.00008 -0.00020 -0.00029 2.09491 A6 2.09717 -0.00015 -0.00001 0.00029 0.00028 2.09745 A7 2.09987 -0.00048 0.00021 -0.00025 -0.00003 2.09984 A8 2.08973 0.00063 -0.00051 0.00075 0.00024 2.08997 A9 2.09358 -0.00015 0.00029 -0.00051 -0.00022 2.09336 A10 2.08867 0.00158 -0.00084 0.00208 0.00124 2.08991 A11 2.12500 -0.00181 0.00160 -0.00190 -0.00034 2.12466 A12 2.06932 0.00024 -0.00076 0.00007 -0.00073 2.06859 A13 2.09918 -0.00272 0.00118 -0.00385 -0.00269 2.09649 A14 2.09457 0.00305 -0.00062 0.00563 0.00495 2.09952 A15 2.08924 -0.00032 -0.00056 -0.00145 -0.00207 2.08717 A16 2.09100 0.00130 -0.00073 0.00235 0.00164 2.09264 A17 2.10572 -0.00139 0.00078 -0.00231 -0.00153 2.10419 A18 2.08646 0.00010 -0.00006 -0.00005 -0.00011 2.08635 A19 2.14876 -0.00110 0.00195 -0.00144 0.00048 2.14924 A20 2.06335 -0.00043 0.00209 0.00241 0.00446 2.06781 A21 2.00336 0.00009 -0.00121 -0.00130 -0.00254 2.00082 A22 2.03684 0.00098 -0.00090 -0.00283 -0.00375 2.03309 A23 1.95793 0.00188 -0.00177 0.00909 0.00729 1.96522 A24 2.16482 -0.00253 0.00257 -0.00208 0.00046 2.16527 A25 1.99786 0.00463 -0.00327 0.00363 0.00032 1.99818 A26 2.04334 0.00061 0.00087 -0.00111 -0.00025 2.04308 A27 1.92933 0.00246 -0.00407 0.00745 0.00338 1.93271 A28 2.04557 -0.00232 0.00188 -0.00308 -0.00120 2.04437 A29 1.91295 0.00150 -0.00102 0.00091 -0.00012 1.91283 A30 1.93666 -0.00127 0.00001 -0.00213 -0.00213 1.93453 A31 1.90958 0.00272 -0.00144 0.00725 0.00580 1.91538 A32 1.89225 -0.00033 0.00074 -0.00094 -0.00019 1.89206 A33 1.90885 -0.00180 0.00091 -0.00273 -0.00184 1.90701 A34 1.90330 -0.00090 0.00088 -0.00250 -0.00162 1.90168 D1 0.00665 -0.00007 0.00041 0.00005 0.00046 0.00711 D2 -3.13709 0.00007 0.00059 0.00442 0.00501 -3.13208 D3 -3.13267 -0.00018 0.00012 -0.00463 -0.00452 -3.13719 D4 0.00678 -0.00003 0.00029 -0.00026 0.00002 0.00680 D5 -0.00547 -0.00003 -0.00043 -0.00385 -0.00430 -0.00976 D6 3.14026 -0.00008 -0.00046 -0.00282 -0.00330 3.13695 D7 3.13385 0.00008 -0.00014 0.00084 0.00069 3.13455 D8 -0.00361 0.00003 -0.00017 0.00186 0.00169 -0.00192 D9 -0.00296 0.00006 -0.00006 0.00171 0.00166 -0.00130 D10 3.13920 0.00020 0.00015 0.00551 0.00567 -3.13832 D11 3.14077 -0.00009 -0.00023 -0.00266 -0.00289 3.13788 D12 -0.00025 0.00005 -0.00002 0.00114 0.00112 0.00087 D13 -0.00188 0.00006 -0.00028 0.00034 0.00006 -0.00182 D14 3.11838 0.00051 -0.00068 0.01438 0.01369 3.13207 D15 3.13914 -0.00008 -0.00049 -0.00347 -0.00395 3.13519 D16 -0.02378 0.00037 -0.00089 0.01058 0.00968 -0.01411 D17 0.00307 -0.00016 0.00026 -0.00416 -0.00391 -0.00084 D18 -3.11697 -0.00056 0.00033 -0.02217 -0.02186 -3.13882 D19 -3.11787 -0.00058 0.00063 -0.01774 -0.01711 -3.13498 D20 0.04527 -0.00098 0.00070 -0.03574 -0.03505 0.01022 D21 0.00059 0.00015 0.00010 0.00592 0.00603 0.00662 D22 3.13810 0.00020 0.00013 0.00490 0.00505 -3.14004 D23 3.12070 0.00059 0.00002 0.02396 0.02394 -3.13855 D24 -0.02498 0.00064 0.00005 0.02294 0.02295 -0.00203 D25 -1.31596 0.00186 0.03254 0.12655 0.15909 -1.15688 D26 -0.07976 -0.00109 0.03511 0.12383 0.15898 0.07922 D27 2.29446 0.00163 0.03320 0.14029 0.17350 2.46796 D28 1.84706 0.00150 0.03259 0.10868 0.14124 1.98830 D29 3.08326 -0.00145 0.03517 0.10596 0.14113 -3.05879 D30 -0.82570 0.00126 0.03326 0.12242 0.15566 -0.67005 D31 -2.62301 -0.00007 0.00213 0.00048 0.00265 -2.62036 D32 0.09939 -0.00105 0.00546 -0.00417 0.00125 0.10064 D33 0.04149 -0.00006 0.00139 -0.01311 -0.01168 0.02981 D34 2.76389 -0.00104 0.00472 -0.01776 -0.01309 2.75080 D35 1.66876 0.00119 0.00456 0.01124 0.01582 1.68459 D36 -2.52510 0.00096 0.00483 0.00933 0.01417 -2.51092 D37 -0.42422 0.00081 0.00499 0.00958 0.01458 -0.40964 D38 2.88560 -0.00131 0.00578 0.00728 0.01307 2.89867 D39 -1.30825 -0.00155 0.00605 0.00536 0.01142 -1.29684 D40 0.79262 -0.00170 0.00621 0.00561 0.01183 0.80445 D41 -1.04319 0.00069 0.00240 0.01455 0.01692 -1.02628 D42 1.04613 0.00045 0.00267 0.01263 0.01527 1.06140 D43 -3.13617 0.00030 0.00283 0.01288 0.01568 -3.12050 Item Value Threshold Converged? Maximum Force 0.007054 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.287613 0.001800 NO RMS Displacement 0.087560 0.001200 NO Predicted change in Energy=-5.170737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511728 -3.516917 1.221187 2 6 0 2.401279 -4.866747 0.871668 3 6 0 3.542680 -5.585228 0.507975 4 6 0 4.792919 -4.961337 0.490376 5 6 0 4.899120 -3.611828 0.836475 6 6 0 3.756744 -2.887185 1.198605 7 6 0 6.233187 -2.929550 0.818389 8 6 0 7.323659 -3.274301 1.739121 9 8 0 7.376579 -3.667977 0.342905 10 6 0 8.367053 -2.296319 2.215911 11 1 0 1.625491 -2.958034 1.508187 12 1 0 1.430692 -5.352713 0.881250 13 1 0 3.455541 -6.632856 0.233682 14 1 0 5.694002 -5.498556 0.220529 15 1 0 3.849970 -1.838195 1.464531 16 1 0 6.213991 -1.898239 0.447736 17 1 0 7.121463 -4.138709 2.377747 18 1 0 8.076553 -1.896663 3.191870 19 1 0 9.340165 -2.784805 2.318529 20 1 0 8.456164 -1.473621 1.501208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398714 0.000000 3 C 2.418561 1.396883 0.000000 4 C 2.797189 2.423690 1.397372 0.000000 5 C 2.420052 2.795580 2.417053 1.397224 0.000000 6 C 1.395399 2.421330 2.793247 2.424325 1.400453 7 C 3.788998 4.294076 3.793127 2.511996 1.498521 8 C 4.845802 5.245778 4.599120 3.287871 2.609039 9 O 4.945804 5.144925 4.289741 2.893065 2.526771 10 C 6.063347 6.633593 6.083465 4.780609 3.957268 11 H 1.086340 2.156429 3.402673 3.883524 3.405185 12 H 2.157392 1.085493 2.157287 3.407423 3.881066 13 H 3.402208 2.153517 1.086442 2.156026 3.402042 14 H 3.880087 3.415434 2.172170 1.083223 2.137983 15 H 2.160605 3.409151 3.879391 3.404723 2.154285 16 H 4.114012 4.850621 4.553396 3.376956 2.194628 17 H 4.793111 5.007838 4.289073 3.108215 2.755345 18 H 6.121772 6.812743 6.431548 5.241426 4.311120 19 H 6.954689 7.387559 6.688146 5.362544 4.754296 20 H 6.292042 6.969308 6.483375 5.158033 4.203138 6 7 8 9 10 6 C 0.000000 7 C 2.505819 0.000000 8 C 3.628346 1.468240 0.000000 9 O 3.800666 1.441772 1.451620 0.000000 10 C 4.758044 2.628200 1.507464 2.524012 0.000000 11 H 2.154785 4.659130 5.711608 5.910746 6.810830 12 H 3.404418 5.379556 6.307361 6.203364 7.696491 13 H 3.879672 4.666013 5.339343 4.917009 6.845271 14 H 3.395418 2.692202 3.147891 2.489390 4.623968 15 H 1.086180 2.699681 3.768861 4.128331 4.602010 16 H 2.753158 1.096063 2.189197 2.120042 2.814354 17 H 3.778626 2.163954 1.093585 2.104104 2.229818 18 H 4.859525 3.177777 2.138975 3.426969 1.093897 19 H 5.695550 3.453214 2.154441 2.922114 1.093661 20 H 4.916735 2.743647 2.140471 2.705988 1.093423 11 12 13 14 15 11 H 0.000000 12 H 2.483039 0.000000 13 H 4.298577 2.481556 0.000000 14 H 4.966397 4.316669 2.509486 0.000000 15 H 2.490833 4.306385 4.965816 4.283251 0.000000 16 H 4.827219 5.916187 5.483745 3.644763 2.574115 17 H 5.688219 6.008176 4.925116 2.922399 4.102315 18 H 6.751111 7.839051 7.248183 5.242046 4.566303 19 H 7.759050 8.439175 7.333682 5.006052 5.636277 20 H 6.990109 8.049159 7.295928 5.046760 4.620745 16 17 18 19 20 16 H 0.000000 17 H 3.093243 0.000000 18 H 3.316536 2.569390 0.000000 19 H 3.749510 2.599847 1.774326 0.000000 20 H 2.513453 3.106838 1.783649 1.780076 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460869 1.203391 -0.042653 2 6 0 3.056964 -0.041110 -0.271323 3 6 0 2.277597 -1.199986 -0.241727 4 6 0 0.906567 -1.121452 0.016650 5 6 0 0.315016 0.122983 0.248352 6 6 0 1.093478 1.286859 0.222699 7 6 0 -1.153492 0.221155 0.530153 8 6 0 -2.184935 -0.109307 -0.461135 9 8 0 -1.912787 -0.998232 0.653741 10 6 0 -3.547389 0.534063 -0.508492 11 1 0 3.065036 2.105832 -0.069430 12 1 0 4.122420 -0.105027 -0.468839 13 1 0 2.741977 -2.166519 -0.416426 14 1 0 0.279036 -2.004167 0.036432 15 1 0 0.624113 2.249175 0.405540 16 1 0 -1.424562 0.964795 1.288357 17 1 0 -1.798896 -0.529104 -1.394234 18 1 0 -3.541853 1.351976 -1.234851 19 1 0 -4.309434 -0.190225 -0.809801 20 1 0 -3.803598 0.929559 0.478175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6760862 0.7583263 0.6708891 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4738635292 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.4605096347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.460869 1.203391 -0.042653 2 C 2 1.9255 1.100 3.056964 -0.041110 -0.271323 3 C 3 1.9255 1.100 2.277597 -1.199986 -0.241727 4 C 4 1.9255 1.100 0.906567 -1.121452 0.016650 5 C 5 1.9255 1.100 0.315016 0.122983 0.248352 6 C 6 1.9255 1.100 1.093478 1.286859 0.222699 7 C 7 1.9255 1.100 -1.153492 0.221155 0.530153 8 C 8 1.9255 1.100 -2.184935 -0.109307 -0.461135 9 O 9 1.7500 1.100 -1.912787 -0.998232 0.653741 10 C 10 1.9255 1.100 -3.547389 0.534063 -0.508492 11 H 11 1.4430 1.100 3.065036 2.105832 -0.069430 12 H 12 1.4430 1.100 4.122420 -0.105027 -0.468839 13 H 13 1.4430 1.100 2.741977 -2.166519 -0.416426 14 H 14 1.4430 1.100 0.279036 -2.004167 0.036432 15 H 15 1.4430 1.100 0.624113 2.249175 0.405540 16 H 16 1.4430 1.100 -1.424562 0.964795 1.288357 17 H 17 1.4430 1.100 -1.798896 -0.529104 -1.394234 18 H 18 1.4430 1.100 -3.541853 1.351976 -1.234851 19 H 19 1.4430 1.100 -4.309434 -0.190225 -0.809801 20 H 20 1.4430 1.100 -3.803598 0.929559 0.478175 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.026094 -0.000194 0.004079 Ang= 3.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208165321. Requested convergence on RMS density matrix=1.00D-08 within 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= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 918 761. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1150 449. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.199910423 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 D1PCM: C-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 -0.000406204 0.000061929 0.000174120 2 6 0.000921721 0.000954263 0.000125817 3 6 0.000653263 -0.001030871 -0.000400228 4 6 -0.003738343 -0.000027712 0.002442052 5 6 0.006472719 0.002000849 -0.000971073 6 6 -0.000407398 -0.002131328 -0.000635418 7 6 -0.002754799 0.007680535 -0.006205413 8 6 0.003452800 -0.010717470 0.000194937 9 8 -0.002231076 0.001889169 0.002753027 10 6 -0.004803760 -0.001040258 -0.002266609 11 1 0.000266872 0.000275934 -0.000141274 12 1 -0.000198747 -0.000209875 0.000057304 13 1 0.000400975 0.000007173 0.000033848 14 1 0.000272253 -0.001195085 -0.001359508 15 1 -0.000641912 0.000614153 -0.000125522 16 1 -0.001182425 -0.001425431 0.002228009 17 1 0.001856885 0.002820513 0.002912813 18 1 0.000732626 0.001065294 0.000423417 19 1 0.000216995 -0.000322110 -0.000107138 20 1 0.001117556 0.000730327 0.000866839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010717470 RMS 0.002550333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460888 RMS 0.001205072 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.16D-04 DEPred=-5.17D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.1531D+00 1.1653D+00 Trust test= 1.58D+00 RLast= 3.88D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00941 0.01470 0.01876 0.02064 Eigenvalues --- 0.02076 0.02123 0.02155 0.02167 0.02182 Eigenvalues --- 0.02206 0.02234 0.02710 0.03437 0.06034 Eigenvalues --- 0.06132 0.11689 0.13761 0.14841 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16139 0.16277 0.16772 0.21845 0.21984 Eigenvalues --- 0.22092 0.23244 0.25368 0.30572 0.31857 Eigenvalues --- 0.33097 0.34224 0.34248 0.34402 0.34873 Eigenvalues --- 0.35046 0.35124 0.35185 0.35200 0.35236 Eigenvalues --- 0.35285 0.36263 0.39531 0.41704 0.42112 Eigenvalues --- 0.45096 0.46130 0.46360 0.47043 RFO step: Lambda=-1.10808629D-03 EMin= 9.21508733D-04 Quartic linear search produced a step of 1.18812. Iteration 1 RMS(Cart)= 0.06857082 RMS(Int)= 0.00200164 Iteration 2 RMS(Cart)= 0.00268956 RMS(Int)= 0.00015414 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00015412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 -0.00045 -0.00061 -0.00243 -0.00309 2.64009 R2 2.63692 -0.00042 -0.00027 0.00023 -0.00006 2.63687 R3 2.05289 -0.00011 0.00002 -0.00048 -0.00045 2.05243 R4 2.63973 -0.00022 -0.00032 0.00062 0.00025 2.63998 R5 2.05128 0.00027 0.00030 0.00091 0.00121 2.05249 R6 2.64065 -0.00108 -0.00039 -0.00413 -0.00449 2.63616 R7 2.05308 -0.00005 -0.00001 -0.00045 -0.00046 2.05261 R8 2.64037 0.00181 0.00231 0.00503 0.00740 2.64777 R9 2.04700 0.00116 0.00124 0.00473 0.00597 2.05297 R10 2.64647 0.00024 0.00092 0.00054 0.00150 2.64797 R11 2.83180 -0.00289 -0.00289 -0.01221 -0.01510 2.81670 R12 2.05258 0.00051 0.00034 0.00171 0.00205 2.05463 R13 2.77457 0.00435 0.01165 0.01566 0.02751 2.80208 R14 2.72455 -0.00131 -0.00046 -0.00306 -0.00357 2.72098 R15 2.07126 -0.00208 -0.00189 -0.00746 -0.00936 2.06190 R16 2.74316 -0.00175 0.00000 -0.01604 -0.01620 2.72697 R17 2.84869 -0.00195 -0.00351 -0.00567 -0.00919 2.83951 R18 2.06658 -0.00087 -0.00083 -0.00347 -0.00430 2.06228 R19 2.06717 0.00057 -0.00032 0.00220 0.00188 2.06904 R20 2.06672 0.00032 0.00047 0.00240 0.00287 2.06959 R21 2.06627 0.00008 0.00014 0.00036 0.00050 2.06677 A1 2.09663 0.00004 -0.00022 -0.00073 -0.00098 2.09564 A2 2.09218 0.00035 0.00004 0.00382 0.00387 2.09605 A3 2.09438 -0.00039 0.00018 -0.00308 -0.00290 2.09148 A4 2.09083 0.00017 0.00001 -0.00038 -0.00042 2.09041 A5 2.09491 -0.00001 -0.00034 0.00097 0.00064 2.09555 A6 2.09745 -0.00016 0.00033 -0.00059 -0.00024 2.09720 A7 2.09984 -0.00049 -0.00003 -0.00289 -0.00290 2.09694 A8 2.08997 0.00064 0.00029 0.00555 0.00582 2.09580 A9 2.09336 -0.00015 -0.00026 -0.00265 -0.00292 2.09044 A10 2.08991 0.00143 0.00147 0.00990 0.01135 2.10126 A11 2.12466 -0.00178 -0.00041 -0.01693 -0.01753 2.10713 A12 2.06859 0.00036 -0.00087 0.00710 0.00604 2.07463 A13 2.09649 -0.00216 -0.00320 -0.01335 -0.01661 2.07988 A14 2.09952 0.00190 0.00588 0.00661 0.01220 2.11171 A15 2.08717 0.00026 -0.00245 0.00678 0.00404 2.09121 A16 2.09264 0.00101 0.00195 0.00752 0.00953 2.10217 A17 2.10419 -0.00116 -0.00182 -0.00900 -0.01087 2.09332 A18 2.08635 0.00015 -0.00013 0.00152 0.00135 2.08769 A19 2.14924 -0.00168 0.00057 -0.02132 -0.02092 2.12832 A20 2.06781 -0.00101 0.00530 -0.02034 -0.01534 2.05247 A21 2.00082 0.00062 -0.00302 0.01279 0.00968 2.01050 A22 2.03309 0.00113 -0.00445 0.00901 0.00453 2.03762 A23 1.96522 0.00166 0.00866 0.02014 0.02863 1.99385 A24 2.16527 -0.00285 0.00054 -0.02723 -0.02700 2.13828 A25 1.99818 0.00446 0.00038 0.03260 0.03257 2.03075 A26 2.04308 0.00035 -0.00030 -0.00681 -0.00726 2.03582 A27 1.93271 0.00215 0.00401 0.04315 0.04710 1.97980 A28 2.04437 -0.00189 -0.00142 -0.01847 -0.01996 2.02442 A29 1.91283 0.00152 -0.00014 0.01224 0.01198 1.92481 A30 1.93453 -0.00104 -0.00253 -0.00511 -0.00760 1.92693 A31 1.91538 0.00212 0.00689 0.01769 0.02448 1.93986 A32 1.89206 -0.00041 -0.00023 -0.00665 -0.00685 1.88521 A33 1.90701 -0.00154 -0.00219 -0.00965 -0.01208 1.89493 A34 1.90168 -0.00072 -0.00193 -0.00907 -0.01095 1.89073 D1 0.00711 -0.00014 0.00055 -0.01090 -0.01035 -0.00324 D2 -3.13208 -0.00006 0.00595 -0.01051 -0.00454 -3.13662 D3 -3.13719 -0.00016 -0.00537 -0.00769 -0.01312 3.13287 D4 0.00680 -0.00008 0.00003 -0.00730 -0.00731 -0.00050 D5 -0.00976 0.00007 -0.00511 0.00861 0.00341 -0.00635 D6 3.13695 -0.00005 -0.00393 0.00112 -0.00289 3.13406 D7 3.13455 0.00009 0.00082 0.00538 0.00616 3.14071 D8 -0.00192 -0.00003 0.00200 -0.00210 -0.00015 -0.00207 D9 -0.00130 0.00008 0.00197 0.00539 0.00738 0.00608 D10 -3.13832 0.00011 0.00673 0.00079 0.00752 -3.13080 D11 3.13788 -0.00001 -0.00343 0.00500 0.00157 3.13945 D12 0.00087 0.00003 0.00133 0.00040 0.00171 0.00257 D13 -0.00182 0.00005 0.00007 0.00231 0.00246 0.00064 D14 3.13207 0.00034 0.01626 0.01352 0.02963 -3.12149 D15 3.13519 0.00001 -0.00469 0.00694 0.00235 3.13754 D16 -0.01411 0.00031 0.01150 0.01815 0.02951 0.01541 D17 -0.00084 -0.00011 -0.00465 -0.00456 -0.00926 -0.01010 D18 -3.13882 -0.00038 -0.02597 -0.01653 -0.04245 3.10191 D19 -3.13498 -0.00039 -0.02032 -0.01530 -0.03582 3.11239 D20 0.01022 -0.00066 -0.04165 -0.02727 -0.06901 -0.05879 D21 0.00662 0.00005 0.00717 -0.00089 0.00633 0.01295 D22 -3.14004 0.00016 0.00599 0.00649 0.01258 -3.12746 D23 -3.13855 0.00033 0.02844 0.01099 0.03914 -3.09941 D24 -0.00203 0.00044 0.02727 0.01837 0.04539 0.04337 D25 -1.15688 0.00175 0.18901 -0.04695 0.14205 -1.01483 D26 0.07922 -0.00109 0.18888 -0.07636 0.11286 0.19207 D27 2.46796 0.00124 0.20614 -0.05133 0.15495 2.62290 D28 1.98830 0.00148 0.16781 -0.05881 0.10868 2.09699 D29 -3.05879 -0.00136 0.16768 -0.08822 0.07949 -2.97930 D30 -0.67005 0.00098 0.18494 -0.06319 0.12158 -0.54847 D31 -2.62036 -0.00017 0.00315 -0.01895 -0.01539 -2.63575 D32 0.10064 -0.00119 0.00148 -0.05671 -0.05554 0.04509 D33 0.02981 0.00019 -0.01388 -0.01374 -0.02732 0.00249 D34 2.75080 -0.00083 -0.01555 -0.05149 -0.06747 2.68333 D35 1.68459 0.00093 0.01880 -0.01987 -0.00083 1.68376 D36 -2.51092 0.00075 0.01684 -0.02348 -0.00647 -2.51739 D37 -0.40964 0.00057 0.01732 -0.02653 -0.00911 -0.41875 D38 2.89867 -0.00109 0.01553 -0.03311 -0.01741 2.88126 D39 -1.29684 -0.00127 0.01357 -0.03671 -0.02305 -1.31988 D40 0.80445 -0.00145 0.01405 -0.03976 -0.02569 0.77876 D41 -1.02628 0.00060 0.02010 0.00774 0.02765 -0.99863 D42 1.06140 0.00042 0.01814 0.00413 0.02201 1.08341 D43 -3.12050 0.00024 0.01863 0.00108 0.01936 -3.10113 Item Value Threshold Converged? Maximum Force 0.004461 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.216198 0.001800 NO RMS Displacement 0.068174 0.001200 NO Predicted change in Energy=-1.079122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498634 -3.513627 1.182969 2 6 0 2.416494 -4.879273 0.899972 3 6 0 3.572482 -5.589366 0.566626 4 6 0 4.805987 -4.939286 0.523405 5 6 0 4.897076 -3.571629 0.813932 6 6 0 3.732086 -2.862874 1.136357 7 6 0 6.214546 -2.874555 0.820886 8 6 0 7.325415 -3.305371 1.703525 9 8 0 7.347931 -3.585004 0.288009 10 6 0 8.364889 -2.350223 2.218310 11 1 0 1.602060 -2.954743 1.434794 12 1 0 1.455676 -5.384745 0.931758 13 1 0 3.512909 -6.649097 0.335874 14 1 0 5.708048 -5.478036 0.247251 15 1 0 3.792489 -1.798544 1.350124 16 1 0 6.182078 -1.817389 0.552797 17 1 0 7.141629 -4.188638 2.317545 18 1 0 8.100920 -2.008024 3.224296 19 1 0 9.341740 -2.842307 2.273396 20 1 0 8.455891 -1.477049 1.566056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397077 0.000000 3 C 2.416966 1.397018 0.000000 4 C 2.791309 2.419727 1.394993 0.000000 5 C 2.427361 2.805463 2.426309 1.401138 0.000000 6 C 1.395370 2.419199 2.789951 2.416704 1.401248 7 C 3.787812 4.295387 3.796755 2.517071 1.490532 8 C 4.859236 5.217315 4.538026 3.226434 2.599827 9 O 4.931707 5.135046 4.283586 2.889804 2.506683 10 C 6.069464 6.596781 6.015586 4.716114 3.935713 11 H 1.086100 2.157118 3.402576 3.877395 3.409275 12 H 2.156838 1.086132 2.157790 3.404375 3.891594 13 H 3.402572 2.156990 1.086197 2.151900 3.408118 14 H 3.877475 3.408649 2.162183 1.086383 2.147834 15 H 2.154881 3.403952 3.877190 3.402190 2.156721 16 H 4.103913 4.865726 4.586719 3.411851 2.190155 17 H 4.827039 4.981304 4.215040 3.039347 2.771203 18 H 6.149753 6.779325 6.355782 5.171430 4.303409 19 H 6.961882 7.348098 6.613904 5.294605 4.734657 20 H 6.307403 6.963700 6.462020 5.137704 4.197395 6 7 8 9 10 6 C 0.000000 7 C 2.502452 0.000000 8 C 3.664628 1.482796 0.000000 9 O 3.783583 1.439881 1.443048 0.000000 10 C 4.785008 2.617574 1.502604 2.506981 0.000000 11 H 2.152793 4.653853 5.740379 5.892994 6.834852 12 H 3.403489 5.381467 6.274811 6.194525 7.655114 13 H 3.876118 4.667038 5.252254 4.909007 6.750229 14 H 3.396176 2.713616 3.075237 2.504885 4.552702 15 H 1.087264 2.702638 3.857070 4.118336 4.686677 16 H 2.726911 1.091112 2.201246 2.133960 2.796875 17 H 3.844195 2.196880 1.091310 2.127428 2.210426 18 H 4.917008 3.175793 2.144123 3.416964 1.094891 19 H 5.723766 3.448212 2.145867 2.910092 1.095180 20 H 4.941608 2.744436 2.153981 2.702676 1.093686 11 12 13 14 15 11 H 0.000000 12 H 2.485837 0.000000 13 H 4.302002 2.487141 0.000000 14 H 4.963508 4.308122 2.489553 0.000000 15 H 2.478295 4.300763 4.963338 4.292360 0.000000 16 H 4.800840 5.933676 5.524212 3.703836 2.519171 17 H 5.743568 5.973368 4.811287 2.829102 4.226723 18 H 6.806892 7.798541 7.136693 5.160389 4.703082 19 H 7.785791 8.393687 7.226403 4.925042 5.721543 20 H 7.012547 8.042104 7.259236 5.029691 4.679456 16 17 18 19 20 16 H 0.000000 17 H 3.107715 0.000000 18 H 3.294723 2.549022 0.000000 19 H 3.740906 2.579737 1.771969 0.000000 20 H 2.512519 3.105597 1.776991 1.774538 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484317 1.172117 -0.065378 2 6 0 3.043713 -0.086636 -0.298700 3 6 0 2.236943 -1.225710 -0.241318 4 6 0 0.875950 -1.106764 0.040738 5 6 0 0.306528 0.153149 0.267817 6 6 0 1.123600 1.290519 0.220081 7 6 0 -1.154997 0.300590 0.520588 8 6 0 -2.170692 -0.166724 -0.453406 9 8 0 -1.914219 -0.898484 0.763613 10 6 0 -3.522978 0.475803 -0.581073 11 1 0 3.108270 2.060402 -0.100667 12 1 0 4.103792 -0.179141 -0.516325 13 1 0 2.668598 -2.207736 -0.411971 14 1 0 0.243499 -1.987655 0.106035 15 1 0 0.691905 2.270509 0.408233 16 1 0 -1.433969 1.143643 1.154593 17 1 0 -1.791520 -0.664732 -1.347371 18 1 0 -3.519891 1.208230 -1.394908 19 1 0 -4.284272 -0.278379 -0.807040 20 1 0 -3.806966 0.984665 0.344431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6615026 0.7600349 0.6779529 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0904085563 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0769939451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.484317 1.172117 -0.065378 2 C 2 1.9255 1.100 3.043713 -0.086636 -0.298700 3 C 3 1.9255 1.100 2.236943 -1.225710 -0.241318 4 C 4 1.9255 1.100 0.875950 -1.106764 0.040738 5 C 5 1.9255 1.100 0.306528 0.153149 0.267817 6 C 6 1.9255 1.100 1.123600 1.290519 0.220081 7 C 7 1.9255 1.100 -1.154997 0.300590 0.520588 8 C 8 1.9255 1.100 -2.170692 -0.166724 -0.453406 9 O 9 1.7500 1.100 -1.914219 -0.898484 0.763613 10 C 10 1.9255 1.100 -3.522978 0.475803 -0.581073 11 H 11 1.4430 1.100 3.108270 2.060402 -0.100667 12 H 12 1.4430 1.100 4.103792 -0.179141 -0.516325 13 H 13 1.4430 1.100 2.668598 -2.207736 -0.411971 14 H 14 1.4430 1.100 0.243499 -1.987655 0.106035 15 H 15 1.4430 1.100 0.691905 2.270509 0.408233 16 H 16 1.4430 1.100 -1.433969 1.143643 1.154593 17 H 17 1.4430 1.100 -1.791520 -0.664732 -1.347371 18 H 18 1.4430 1.100 -3.519891 1.208230 -1.394908 19 H 19 1.4430 1.100 -4.284272 -0.278379 -0.807040 20 H 20 1.4430 1.100 -3.806966 0.984665 0.344431 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.025234 0.000125 0.003392 Ang= 2.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208165635. Requested convergence on RMS density matrix=1.00D-08 within 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= 7951152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1618. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1587 337. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1618. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1391 1269. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.200830152 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 D1PCM: C-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 0.000226775 -0.000039661 -0.000180814 2 6 -0.000782726 -0.000301158 -0.000022231 3 6 0.000029708 0.000358896 -0.000049808 4 6 0.001273002 -0.000257227 -0.000424879 5 6 -0.001079119 -0.001426726 0.000450231 6 6 0.000284048 0.000579255 -0.000388706 7 6 0.001582581 -0.000726491 0.002003386 8 6 -0.002584230 0.000296807 -0.003258895 9 8 0.000165223 0.000260304 0.000530141 10 6 0.001428488 0.000933044 0.000643141 11 1 0.000070580 0.000050543 0.000028253 12 1 0.000085194 -0.000002637 0.000054862 13 1 -0.000006090 0.000034535 -0.000047591 14 1 -0.000371418 0.000521405 0.000764006 15 1 0.000025519 -0.000029119 0.000133369 16 1 0.000157638 0.000619120 -0.000123415 17 1 -0.000260189 -0.000536224 -0.000104373 18 1 0.000034739 -0.000108412 0.000148723 19 1 0.000053872 0.000119909 0.000191178 20 1 -0.000333597 -0.000346163 -0.000346576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258895 RMS 0.000786947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213484 RMS 0.000386689 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.20D-04 DEPred=-1.08D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.1531D+00 1.0636D+00 Trust test= 8.52D-01 RLast= 3.55D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00935 0.01511 0.02052 0.02075 Eigenvalues --- 0.02090 0.02122 0.02155 0.02168 0.02182 Eigenvalues --- 0.02203 0.02227 0.02740 0.03417 0.05943 Eigenvalues --- 0.06034 0.11813 0.14197 0.14786 0.15936 Eigenvalues --- 0.15999 0.16000 0.16000 0.16014 0.16034 Eigenvalues --- 0.16183 0.16258 0.16807 0.21859 0.22015 Eigenvalues --- 0.22175 0.23271 0.25342 0.30843 0.31913 Eigenvalues --- 0.33271 0.34245 0.34265 0.34409 0.35010 Eigenvalues --- 0.35053 0.35138 0.35187 0.35201 0.35252 Eigenvalues --- 0.35434 0.36358 0.39644 0.41672 0.42525 Eigenvalues --- 0.45110 0.46136 0.46342 0.47064 RFO step: Lambda=-5.39897073D-04 EMin= 9.42700919D-04 Quartic linear search produced a step of -0.01669. Iteration 1 RMS(Cart)= 0.11405101 RMS(Int)= 0.00925403 Iteration 2 RMS(Cart)= 0.01792752 RMS(Int)= 0.00013365 Iteration 3 RMS(Cart)= 0.00019449 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64009 0.00022 0.00005 0.00054 0.00059 2.64069 R2 2.63687 0.00004 0.00000 -0.00001 0.00000 2.63686 R3 2.05243 -0.00002 0.00001 -0.00003 -0.00002 2.05241 R4 2.63998 0.00034 0.00000 0.00075 0.00074 2.64072 R5 2.05249 -0.00007 -0.00002 -0.00031 -0.00033 2.05217 R6 2.63616 0.00024 0.00007 0.00015 0.00022 2.63638 R7 2.05261 -0.00002 0.00001 0.00004 0.00005 2.05267 R8 2.64777 -0.00064 -0.00012 -0.00097 -0.00109 2.64667 R9 2.05297 -0.00076 -0.00010 -0.00225 -0.00235 2.05062 R10 2.64797 -0.00021 -0.00003 -0.00045 -0.00047 2.64750 R11 2.81670 0.00046 0.00025 -0.00093 -0.00068 2.81602 R12 2.05463 0.00000 -0.00003 -0.00011 -0.00015 2.05448 R13 2.80208 -0.00221 -0.00046 -0.00545 -0.00590 2.79617 R14 2.72098 -0.00012 0.00006 0.00088 0.00094 2.72192 R15 2.06190 0.00062 0.00016 0.00180 0.00196 2.06386 R16 2.72697 -0.00086 0.00027 0.00011 0.00038 2.72735 R17 2.83951 0.00142 0.00015 0.00240 0.00255 2.84206 R18 2.06228 0.00042 0.00007 0.00134 0.00141 2.06369 R19 2.06904 0.00009 -0.00003 -0.00014 -0.00017 2.06888 R20 2.06959 0.00000 -0.00005 -0.00034 -0.00038 2.06921 R21 2.06677 -0.00009 -0.00001 -0.00028 -0.00029 2.06648 A1 2.09564 0.00012 0.00002 0.00074 0.00076 2.09640 A2 2.09605 0.00003 -0.00006 -0.00040 -0.00047 2.09559 A3 2.09148 -0.00015 0.00005 -0.00035 -0.00030 2.09118 A4 2.09041 -0.00034 0.00001 -0.00096 -0.00095 2.08945 A5 2.09555 0.00020 -0.00001 0.00052 0.00051 2.09606 A6 2.09720 0.00015 0.00000 0.00044 0.00045 2.09765 A7 2.09694 0.00022 0.00005 0.00141 0.00145 2.09839 A8 2.09580 -0.00011 -0.00010 -0.00128 -0.00138 2.09442 A9 2.09044 -0.00011 0.00005 -0.00012 -0.00007 2.09037 A10 2.10126 -0.00034 -0.00019 -0.00250 -0.00268 2.09858 A11 2.10713 0.00050 0.00029 0.00540 0.00569 2.11282 A12 2.07463 -0.00015 -0.00010 -0.00290 -0.00300 2.07164 A13 2.07988 0.00057 0.00028 0.00314 0.00342 2.08330 A14 2.11171 -0.00032 -0.00020 -0.00075 -0.00095 2.11076 A15 2.09121 -0.00024 -0.00007 -0.00240 -0.00246 2.08875 A16 2.10217 -0.00022 -0.00016 -0.00184 -0.00200 2.10017 A17 2.09332 0.00012 0.00018 0.00137 0.00155 2.09487 A18 2.08769 0.00010 -0.00002 0.00046 0.00044 2.08813 A19 2.12832 -0.00026 0.00035 0.00348 0.00383 2.13215 A20 2.05247 -0.00002 0.00026 0.00350 0.00375 2.05622 A21 2.01050 0.00018 -0.00016 -0.00204 -0.00220 2.00830 A22 2.03762 0.00015 -0.00008 -0.00113 -0.00120 2.03642 A23 1.99385 -0.00027 -0.00048 -0.00355 -0.00403 1.98983 A24 2.13828 -0.00002 0.00045 0.00553 0.00598 2.14425 A25 2.03075 -0.00038 -0.00054 -0.00865 -0.00920 2.02155 A26 2.03582 -0.00045 0.00012 0.00047 0.00059 2.03641 A27 1.97980 -0.00015 -0.00079 -0.00805 -0.00884 1.97097 A28 2.02442 0.00038 0.00033 0.00519 0.00553 2.02995 A29 1.92481 0.00007 -0.00020 -0.00102 -0.00122 1.92359 A30 1.92693 0.00041 0.00013 0.00097 0.00110 1.92803 A31 1.93986 -0.00087 -0.00041 -0.00534 -0.00575 1.93411 A32 1.88521 -0.00018 0.00011 0.00064 0.00076 1.88597 A33 1.89493 0.00040 0.00020 0.00314 0.00334 1.89828 A34 1.89073 0.00021 0.00018 0.00185 0.00203 1.89276 D1 -0.00324 0.00003 0.00017 0.00023 0.00040 -0.00284 D2 -3.13662 -0.00004 0.00008 0.00006 0.00014 -3.13648 D3 3.13287 0.00005 0.00022 -0.00165 -0.00143 3.13144 D4 -0.00050 -0.00002 0.00012 -0.00182 -0.00169 -0.00220 D5 -0.00635 0.00002 -0.00006 -0.00111 -0.00117 -0.00752 D6 3.13406 0.00000 0.00005 -0.00348 -0.00343 3.13063 D7 3.14071 0.00000 -0.00010 0.00076 0.00066 3.14137 D8 -0.00207 -0.00002 0.00000 -0.00160 -0.00160 -0.00367 D9 0.00608 -0.00002 -0.00012 0.00123 0.00111 0.00719 D10 -3.13080 -0.00007 -0.00013 0.00055 0.00043 -3.13037 D11 3.13945 0.00005 -0.00003 0.00140 0.00137 3.14082 D12 0.00257 0.00001 -0.00003 0.00071 0.00069 0.00326 D13 0.00064 -0.00004 -0.00004 -0.00180 -0.00185 -0.00120 D14 -3.12149 -0.00020 -0.00049 -0.00203 -0.00252 -3.12401 D15 3.13754 0.00000 -0.00004 -0.00113 -0.00117 3.13637 D16 0.01541 -0.00015 -0.00049 -0.00135 -0.00184 0.01356 D17 -0.01010 0.00009 0.00015 0.00088 0.00103 -0.00907 D18 3.10191 0.00025 0.00071 0.00045 0.00116 3.10306 D19 3.11239 0.00025 0.00060 0.00119 0.00179 3.11418 D20 -0.05879 0.00041 0.00115 0.00076 0.00192 -0.05687 D21 0.01295 -0.00008 -0.00011 0.00058 0.00047 0.01343 D22 -3.12746 -0.00005 -0.00021 0.00294 0.00273 -3.12473 D23 -3.09941 -0.00023 -0.00065 0.00097 0.00032 -3.09908 D24 0.04337 -0.00021 -0.00076 0.00333 0.00258 0.04594 D25 -1.01483 0.00031 -0.00237 0.22840 0.22603 -0.78880 D26 0.19207 0.00039 -0.00188 0.23244 0.23056 0.42263 D27 2.62290 0.00012 -0.00259 0.22815 0.22556 2.84846 D28 2.09699 0.00049 -0.00181 0.22807 0.22625 2.32324 D29 -2.97930 0.00056 -0.00133 0.23210 0.23078 -2.74852 D30 -0.54847 0.00030 -0.00203 0.22781 0.22578 -0.32268 D31 -2.63575 -0.00011 0.00026 0.00215 0.00242 -2.63333 D32 0.04509 -0.00007 0.00093 0.00828 0.00920 0.05429 D33 0.00249 0.00009 0.00046 0.00220 0.00266 0.00515 D34 2.68333 0.00012 0.00113 0.00833 0.00944 2.69277 D35 1.68376 -0.00027 0.00001 0.01608 0.01610 1.69985 D36 -2.51739 -0.00020 0.00011 0.01684 0.01695 -2.50044 D37 -0.41875 -0.00024 0.00015 0.01631 0.01647 -0.40228 D38 2.88126 0.00023 0.00029 0.01974 0.02004 2.90130 D39 -1.31988 0.00030 0.00038 0.02051 0.02090 -1.29899 D40 0.77876 0.00025 0.00043 0.01998 0.02041 0.79917 D41 -0.99863 -0.00012 -0.00046 0.01334 0.01287 -0.98576 D42 1.08341 -0.00005 -0.00037 0.01410 0.01373 1.09714 D43 -3.10113 -0.00009 -0.00032 0.01357 0.01324 -3.08789 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.430106 0.001800 NO RMS Displacement 0.129887 0.001200 NO Predicted change in Energy=-3.540944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462960 -3.505208 1.089323 2 6 0 2.419240 -4.888061 0.893096 3 6 0 3.604094 -5.593319 0.666181 4 6 0 4.827306 -4.922808 0.643837 5 6 0 4.876378 -3.537962 0.847217 6 6 0 3.685170 -2.832519 1.062074 7 6 0 6.178234 -2.813389 0.875117 8 6 0 7.346507 -3.321474 1.627724 9 8 0 7.294574 -3.410513 0.188159 10 6 0 8.397469 -2.417423 2.210856 11 1 0 1.544616 -2.950046 1.256743 12 1 0 1.467397 -5.410583 0.909635 13 1 0 3.574413 -6.666759 0.502688 14 1 0 5.753749 -5.454535 0.452786 15 1 0 3.716525 -1.755191 1.204743 16 1 0 6.107876 -1.730567 0.751287 17 1 0 7.212503 -4.287616 2.118842 18 1 0 8.194103 -2.235626 3.271132 19 1 0 9.387283 -2.878498 2.129290 20 1 0 8.418584 -1.457683 1.687150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397390 0.000000 3 C 2.416908 1.397411 0.000000 4 C 2.792522 2.421182 1.395110 0.000000 5 C 2.425753 2.803998 2.424041 1.400560 0.000000 6 C 1.395367 2.419997 2.790219 2.418409 1.400997 7 C 3.785203 4.293557 3.794452 2.515581 1.490172 8 C 4.916570 5.222244 4.482354 3.143036 2.599537 9 O 4.915847 5.142856 4.314254 2.929520 2.509635 10 C 6.136734 6.601498 5.953888 4.634497 3.938680 11 H 1.086090 2.157107 3.402515 3.878595 3.407932 12 H 2.157287 1.085959 2.158272 3.405519 3.889956 13 H 3.402186 2.156527 1.086225 2.151983 3.406344 14 H 3.877415 3.410823 2.164674 1.085141 2.144436 15 H 2.155761 3.405136 3.877359 3.403269 2.156700 16 H 4.068050 4.857563 4.604022 3.441192 2.189170 17 H 4.922421 4.983810 4.103133 2.875460 2.763420 18 H 6.262438 6.785242 6.255242 5.045686 4.310306 19 H 7.029974 7.356640 6.554099 5.213364 4.735701 20 H 6.326073 6.956302 6.428466 5.098320 4.192883 6 7 8 9 10 6 C 0.000000 7 C 2.500138 0.000000 8 C 3.736900 1.479672 0.000000 9 O 3.758404 1.440376 1.443251 0.000000 10 C 4.868035 2.620304 1.503952 2.508766 0.000000 11 H 2.152599 4.651315 5.825592 5.866508 6.939425 12 H 3.404140 5.379461 6.280443 6.202967 7.660162 13 H 3.876413 4.665517 5.165785 4.953954 6.651057 14 H 3.394881 2.708174 2.909864 2.573363 4.393645 15 H 1.087185 2.699712 3.976043 4.071359 4.833430 16 H 2.679625 1.092148 2.198484 2.132506 2.800776 17 H 3.959311 2.188586 1.092055 2.122164 2.215905 18 H 5.056352 3.184089 2.144358 3.419683 1.094802 19 H 5.801306 3.446039 2.147688 2.903525 1.094977 20 H 4.968510 2.741624 2.150952 2.706273 1.093533 11 12 13 14 15 11 H 0.000000 12 H 2.486099 0.000000 13 H 4.301469 2.486584 0.000000 14 H 4.963428 4.310853 2.494290 0.000000 15 H 2.479430 4.302041 4.963524 4.289622 0.000000 16 H 4.750364 5.924663 5.553937 3.752658 2.434088 17 H 5.887042 5.977414 4.637669 2.503079 4.412552 18 H 6.984543 7.804204 6.974292 4.925421 4.954743 19 H 7.891381 8.403785 7.126445 4.759118 5.854408 20 H 7.047257 8.034236 7.211339 4.959821 4.736093 16 17 18 19 20 16 H 0.000000 17 H 3.103048 0.000000 18 H 3.310143 2.549897 0.000000 19 H 3.737799 2.591407 1.772220 0.000000 20 H 2.507922 3.106366 1.778928 1.775550 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535529 1.117416 -0.094398 2 6 0 3.044405 -0.171014 -0.277957 3 6 0 2.186224 -1.271514 -0.205958 4 6 0 0.825435 -1.086181 0.039474 5 6 0 0.310004 0.203947 0.216875 6 6 0 1.175593 1.303892 0.156304 7 6 0 -1.148219 0.423564 0.431272 8 6 0 -2.175987 -0.256781 -0.387418 9 8 0 -1.919470 -0.665809 0.972681 10 6 0 -3.525291 0.345115 -0.668441 11 1 0 3.198994 1.976105 -0.139772 12 1 0 4.103654 -0.316128 -0.468328 13 1 0 2.578633 -2.275798 -0.337538 14 1 0 0.149794 -1.932029 0.114175 15 1 0 0.782958 2.306131 0.309035 16 1 0 -1.413933 1.401550 0.838364 17 1 0 -1.801514 -0.970615 -1.124165 18 1 0 -3.524612 0.834597 -1.647725 19 1 0 -4.296720 -0.431920 -0.677906 20 1 0 -3.787653 1.083916 0.093893 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6876826 0.7540470 0.6806680 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1469691810 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.1334931343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.535529 1.117416 -0.094398 2 C 2 1.9255 1.100 3.044405 -0.171014 -0.277957 3 C 3 1.9255 1.100 2.186224 -1.271514 -0.205958 4 C 4 1.9255 1.100 0.825435 -1.086181 0.039474 5 C 5 1.9255 1.100 0.310004 0.203947 0.216875 6 C 6 1.9255 1.100 1.175593 1.303892 0.156304 7 C 7 1.9255 1.100 -1.148219 0.423564 0.431272 8 C 8 1.9255 1.100 -2.175987 -0.256781 -0.387418 9 O 9 1.7500 1.100 -1.919470 -0.665809 0.972681 10 C 10 1.9255 1.100 -3.525291 0.345115 -0.668441 11 H 11 1.4430 1.100 3.198994 1.976105 -0.139772 12 H 12 1.4430 1.100 4.103654 -0.316128 -0.468328 13 H 13 1.4430 1.100 2.578633 -2.275798 -0.337538 14 H 14 1.4430 1.100 0.149794 -1.932029 0.114175 15 H 15 1.4430 1.100 0.782958 2.306131 0.309035 16 H 16 1.4430 1.100 -1.413933 1.401550 0.838364 17 H 17 1.4430 1.100 -1.801514 -0.970615 -1.124165 18 H 18 1.4430 1.100 -3.524612 0.834597 -1.647725 19 H 19 1.4430 1.100 -4.296720 -0.431920 -0.677906 20 H 20 1.4430 1.100 -3.787653 1.083916 0.093893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.66D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 0.054152 -0.000521 0.005528 Ang= 6.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208186219. Requested convergence on RMS density matrix=1.00D-08 within 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 862. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1608 1445. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 862. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1318 294. Error on total polarization charges = 0.00698 SCF Done: E(RB3LYP) = -424.200880741 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 D1PCM: C-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 -0.000541580 -0.000453982 -0.000123331 2 6 -0.000206378 0.000784624 0.000058086 3 6 0.001015776 -0.000466196 -0.000217783 4 6 -0.000754626 0.000280099 -0.000302878 5 6 -0.000223130 0.001092348 0.000579134 6 6 0.000414735 -0.000462751 -0.000365011 7 6 0.000098230 0.001669508 0.001541939 8 6 -0.001317224 -0.000831215 -0.002770551 9 8 0.000782587 -0.001129978 0.000560112 10 6 0.000064960 0.000344243 0.000278336 11 1 0.000026423 0.000029829 0.000034347 12 1 0.000072323 -0.000053777 0.000005338 13 1 0.000044664 0.000011970 0.000041973 14 1 -0.000175417 -0.000827284 -0.000343432 15 1 -0.000010024 -0.000139511 0.000242533 16 1 -0.000132070 -0.000186827 -0.000124310 17 1 0.000631618 0.000225099 0.000848222 18 1 0.000123933 0.000172471 0.000078855 19 1 0.000035605 -0.000010091 0.000094490 20 1 0.000049594 -0.000048577 -0.000116069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770551 RMS 0.000648498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385232 RMS 0.000402509 Search for a local minimum. Step number 7 out of a maximum of 108 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 6 7 DE= -5.06D-05 DEPred=-3.54D-04 R= 1.43D-01 Trust test= 1.43D-01 RLast= 5.60D-01 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00931 0.01480 0.02010 0.02075 Eigenvalues --- 0.02101 0.02123 0.02155 0.02166 0.02182 Eigenvalues --- 0.02199 0.02251 0.02720 0.03483 0.05979 Eigenvalues --- 0.06035 0.12004 0.14052 0.14795 0.15860 Eigenvalues --- 0.15986 0.15999 0.16000 0.16001 0.16128 Eigenvalues --- 0.16144 0.16258 0.16815 0.21935 0.22016 Eigenvalues --- 0.22846 0.23266 0.25352 0.30641 0.31633 Eigenvalues --- 0.33052 0.34229 0.34249 0.34402 0.34914 Eigenvalues --- 0.35053 0.35110 0.35187 0.35200 0.35254 Eigenvalues --- 0.35266 0.36240 0.39153 0.41678 0.42203 Eigenvalues --- 0.45231 0.46134 0.46349 0.47053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.82455117D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50655 0.49345 Iteration 1 RMS(Cart)= 0.06395866 RMS(Int)= 0.00183454 Iteration 2 RMS(Cart)= 0.00215453 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 -0.00042 -0.00029 -0.00018 -0.00047 2.64021 R2 2.63686 0.00038 0.00000 0.00042 0.00042 2.63729 R3 2.05241 0.00000 0.00001 -0.00002 -0.00001 2.05240 R4 2.64072 0.00035 -0.00037 0.00066 0.00029 2.64101 R5 2.05217 -0.00004 0.00016 -0.00015 0.00001 2.05218 R6 2.63638 -0.00067 -0.00011 -0.00029 -0.00040 2.63597 R7 2.05267 -0.00002 -0.00003 -0.00004 -0.00007 2.05260 R8 2.64667 0.00081 0.00054 0.00015 0.00070 2.64737 R9 2.05062 0.00032 0.00116 -0.00079 0.00037 2.05099 R10 2.64750 -0.00031 0.00023 -0.00055 -0.00031 2.64719 R11 2.81602 0.00040 0.00034 0.00185 0.00218 2.81820 R12 2.05448 -0.00011 0.00007 -0.00013 -0.00006 2.05442 R13 2.79617 -0.00053 0.00291 -0.00406 -0.00115 2.79502 R14 2.72192 0.00093 -0.00046 0.00222 0.00175 2.72367 R15 2.06386 -0.00016 -0.00097 0.00070 -0.00026 2.06360 R16 2.72735 -0.00070 -0.00019 -0.00275 -0.00293 2.72442 R17 2.84206 0.00060 -0.00126 0.00292 0.00167 2.84373 R18 2.06369 0.00010 -0.00069 0.00068 -0.00001 2.06367 R19 2.06888 0.00008 0.00008 0.00023 0.00031 2.06918 R20 2.06921 0.00003 0.00019 -0.00001 0.00018 2.06939 R21 2.06648 0.00002 0.00014 -0.00012 0.00003 2.06650 A1 2.09640 -0.00008 -0.00037 0.00021 -0.00017 2.09623 A2 2.09559 0.00008 0.00023 0.00028 0.00051 2.09610 A3 2.09118 0.00000 0.00015 -0.00048 -0.00034 2.09084 A4 2.08945 0.00008 0.00047 -0.00056 -0.00010 2.08936 A5 2.09606 0.00004 -0.00025 0.00061 0.00036 2.09642 A6 2.09765 -0.00012 -0.00022 -0.00004 -0.00025 2.09739 A7 2.09839 -0.00010 -0.00072 0.00040 -0.00032 2.09808 A8 2.09442 0.00009 0.00068 -0.00014 0.00054 2.09495 A9 2.09037 0.00001 0.00004 -0.00026 -0.00022 2.09015 A10 2.09858 0.00033 0.00132 -0.00018 0.00115 2.09973 A11 2.11282 -0.00101 -0.00281 -0.00128 -0.00409 2.10873 A12 2.07164 0.00068 0.00148 0.00148 0.00295 2.07459 A13 2.08330 -0.00049 -0.00169 0.00009 -0.00162 2.08168 A14 2.11076 -0.00009 0.00047 -0.00024 0.00019 2.11096 A15 2.08875 0.00058 0.00122 0.00052 0.00170 2.09045 A16 2.10017 0.00026 0.00099 0.00003 0.00103 2.10120 A17 2.09487 -0.00016 -0.00077 -0.00016 -0.00093 2.09394 A18 2.08813 -0.00010 -0.00022 0.00013 -0.00009 2.08804 A19 2.13215 0.00123 -0.00189 0.00430 0.00241 2.13456 A20 2.05622 -0.00062 -0.00185 -0.00518 -0.00701 2.04921 A21 2.00830 -0.00028 0.00109 -0.00021 0.00086 2.00916 A22 2.03642 -0.00063 0.00059 -0.00006 0.00052 2.03694 A23 1.98983 0.00061 0.00199 0.00023 0.00221 1.99204 A24 2.14425 -0.00126 -0.00295 -0.00109 -0.00404 2.14021 A25 2.02155 0.00139 0.00454 0.00149 0.00602 2.02757 A26 2.03641 0.00011 -0.00029 -0.00139 -0.00168 2.03473 A27 1.97097 -0.00004 0.00436 0.00195 0.00631 1.97727 A28 2.02995 -0.00033 -0.00273 -0.00127 -0.00400 2.02595 A29 1.92359 0.00032 0.00060 0.00135 0.00196 1.92554 A30 1.92803 0.00003 -0.00054 0.00126 0.00072 1.92875 A31 1.93411 -0.00014 0.00284 -0.00350 -0.00066 1.93345 A32 1.88597 -0.00014 -0.00037 -0.00058 -0.00095 1.88502 A33 1.89828 -0.00006 -0.00165 0.00120 -0.00044 1.89783 A34 1.89276 -0.00001 -0.00100 0.00032 -0.00068 1.89208 D1 -0.00284 -0.00001 -0.00020 0.00068 0.00048 -0.00236 D2 -3.13648 -0.00002 -0.00007 -0.00056 -0.00063 -3.13711 D3 3.13144 0.00002 0.00071 0.00118 0.00189 3.13333 D4 -0.00220 0.00002 0.00084 -0.00006 0.00078 -0.00142 D5 -0.00752 -0.00003 0.00058 -0.00144 -0.00086 -0.00838 D6 3.13063 0.00008 0.00169 0.00099 0.00268 3.13331 D7 3.14137 -0.00006 -0.00033 -0.00194 -0.00227 3.13910 D8 -0.00367 0.00004 0.00079 0.00048 0.00127 -0.00240 D9 0.00719 0.00000 -0.00055 -0.00031 -0.00085 0.00634 D10 -3.13037 0.00003 -0.00021 -0.00012 -0.00033 -3.13070 D11 3.14082 0.00001 -0.00068 0.00094 0.00026 3.14109 D12 0.00326 0.00003 -0.00034 0.00112 0.00078 0.00405 D13 -0.00120 0.00004 0.00091 0.00069 0.00160 0.00039 D14 -3.12401 0.00015 0.00125 -0.00066 0.00059 -3.12342 D15 3.13637 0.00002 0.00058 0.00050 0.00108 3.13745 D16 0.01356 0.00012 0.00091 -0.00084 0.00007 0.01363 D17 -0.00907 -0.00008 -0.00051 -0.00143 -0.00194 -0.01100 D18 3.10306 0.00020 -0.00057 0.01329 0.01271 3.11578 D19 3.11418 -0.00020 -0.00088 -0.00015 -0.00102 3.11316 D20 -0.05687 0.00008 -0.00095 0.01458 0.01362 -0.04325 D21 0.01343 0.00007 -0.00023 0.00180 0.00157 0.01499 D22 -3.12473 -0.00004 -0.00135 -0.00061 -0.00196 -3.12669 D23 -3.09908 -0.00019 -0.00016 -0.01272 -0.01288 -3.11196 D24 0.04594 -0.00029 -0.00127 -0.01513 -0.01641 0.02954 D25 -0.78880 -0.00021 -0.11153 0.00089 -0.11064 -0.89944 D26 0.42263 -0.00054 -0.11377 -0.00103 -0.11482 0.30781 D27 2.84846 -0.00068 -0.11130 -0.00774 -0.11905 2.72942 D28 2.32324 0.00005 -0.11164 0.01565 -0.09597 2.22726 D29 -2.74852 -0.00029 -0.11388 0.01373 -0.10016 -2.84867 D30 -0.32268 -0.00042 -0.11141 0.00702 -0.10438 -0.42706 D31 -2.63333 -0.00046 -0.00119 -0.00886 -0.01006 -2.64339 D32 0.05429 -0.00098 -0.00454 -0.01127 -0.01582 0.03848 D33 0.00515 0.00013 -0.00131 -0.00012 -0.00143 0.00373 D34 2.69277 -0.00040 -0.00466 -0.00253 -0.00718 2.68559 D35 1.69985 -0.00025 -0.00794 -0.00587 -0.01382 1.68604 D36 -2.50044 -0.00022 -0.00837 -0.00493 -0.01330 -2.51373 D37 -0.40228 -0.00029 -0.00812 -0.00599 -0.01411 -0.41640 D38 2.90130 0.00022 -0.00989 -0.00403 -0.01392 2.88738 D39 -1.29899 0.00026 -0.01031 -0.00309 -0.01340 -1.31238 D40 0.79917 0.00018 -0.01007 -0.00414 -0.01421 0.78495 D41 -0.98576 -0.00013 -0.00635 -0.00411 -0.01046 -0.99622 D42 1.09714 -0.00009 -0.00677 -0.00317 -0.00995 1.08720 D43 -3.08789 -0.00017 -0.00653 -0.00423 -0.01076 -3.09865 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.236039 0.001800 NO RMS Displacement 0.064176 0.001200 NO Predicted change in Energy=-1.573359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474366 -3.509546 1.129570 2 6 0 2.412763 -4.883637 0.884456 3 6 0 3.586423 -5.592083 0.612778 4 6 0 4.815624 -4.932968 0.593567 5 6 0 4.883873 -3.556784 0.846667 6 6 0 3.703317 -2.848645 1.105810 7 6 0 6.193649 -2.843828 0.862042 8 6 0 7.340201 -3.314330 1.669305 9 8 0 7.314849 -3.502219 0.240124 10 6 0 8.391016 -2.381091 2.207247 11 1 0 1.565303 -2.951442 1.333774 12 1 0 1.456083 -5.397327 0.898787 13 1 0 3.543390 -6.658586 0.411470 14 1 0 5.731156 -5.470113 0.367222 15 1 0 3.747896 -1.778001 1.289215 16 1 0 6.139863 -1.771211 0.664356 17 1 0 7.187708 -4.239453 2.229184 18 1 0 8.164858 -2.110720 3.243925 19 1 0 9.375362 -2.860601 2.189558 20 1 0 8.441279 -1.467194 1.608825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.416755 1.397563 0.000000 4 C 2.791938 2.420907 1.394897 0.000000 5 C 2.426518 2.805059 2.424980 1.400928 0.000000 6 C 1.395592 2.419860 2.789839 2.417442 1.400832 7 C 3.787851 4.296094 3.796402 2.517049 1.491326 8 C 4.899569 5.230522 4.516112 3.186015 2.601743 9 O 4.921529 5.133608 4.290404 2.901395 2.506096 10 C 6.118950 6.614531 5.994741 4.679686 3.941254 11 H 1.086082 2.157186 3.402609 3.878007 3.408316 12 H 2.157285 1.085965 2.158259 3.405188 3.891024 13 H 3.402195 2.156960 1.086188 2.151627 3.406974 14 H 3.877071 3.409284 2.162188 1.085337 2.146761 15 H 2.155369 3.404612 3.876966 3.402614 2.156469 16 H 4.083393 4.860752 4.595844 3.428604 2.190666 17 H 4.894641 5.002336 4.172725 2.963611 2.772192 18 H 6.229680 6.807552 6.324943 5.119263 4.313098 19 H 7.012022 7.367072 6.592348 5.256720 4.739357 20 H 6.324946 6.967051 6.447980 5.117393 4.195522 6 7 8 9 10 6 C 0.000000 7 C 2.502239 0.000000 8 C 3.709625 1.479063 0.000000 9 O 3.770907 1.441302 1.441702 0.000000 10 C 4.838005 2.617656 1.504835 2.506918 0.000000 11 H 2.152588 4.653568 5.796009 5.878495 6.904969 12 H 3.404218 5.382029 6.289311 6.192771 7.674832 13 H 3.875995 4.666826 5.213634 4.920968 6.709788 14 H 3.395547 2.712216 2.988619 2.529198 4.472426 15 H 1.087153 2.701883 3.925485 4.098374 4.771275 16 H 2.700463 1.092008 2.198170 2.134702 2.796454 17 H 3.916286 2.192031 1.092050 2.125098 2.214032 18 H 5.002142 3.177496 2.146664 3.417837 1.094965 19 H 5.774665 3.447591 2.149049 2.908209 1.095072 20 H 4.960818 2.739461 2.151264 2.698798 1.093546 11 12 13 14 15 11 H 0.000000 12 H 2.486664 0.000000 13 H 4.301905 2.486986 0.000000 14 H 4.963089 4.308609 2.490131 0.000000 15 H 2.478439 4.301670 4.963101 4.291279 0.000000 16 H 4.771547 5.928024 5.540042 3.733256 2.472246 17 H 5.837137 5.996846 4.736808 2.665140 4.332966 18 H 6.921677 7.830015 7.075582 5.048153 4.841606 19 H 7.857330 8.415228 7.183188 4.838460 5.800950 20 H 7.039722 8.046308 7.236956 4.990961 4.714509 16 17 18 19 20 16 H 0.000000 17 H 3.104655 0.000000 18 H 3.296976 2.552651 0.000000 19 H 3.739180 2.586239 1.771817 0.000000 20 H 2.506185 3.105109 1.778788 1.775203 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516001 1.143049 -0.075905 2 6 0 3.048804 -0.132264 -0.280110 3 6 0 2.211949 -1.250057 -0.221845 4 6 0 0.849135 -1.094125 0.031453 5 6 0 0.308395 0.183067 0.228891 6 6 0 1.153432 1.299342 0.182267 7 6 0 -1.151806 0.369107 0.468171 8 6 0 -2.179158 -0.213993 -0.421867 9 8 0 -1.910461 -0.787471 0.873288 10 6 0 -3.535011 0.409971 -0.613859 11 1 0 3.161968 2.015395 -0.112161 12 1 0 4.109782 -0.254433 -0.476885 13 1 0 2.622429 -2.244761 -0.369747 14 1 0 0.193193 -1.956445 0.095483 15 1 0 0.742475 2.292008 0.348491 16 1 0 -1.422024 1.287075 0.994287 17 1 0 -1.809820 -0.823765 -1.249115 18 1 0 -3.543879 1.030366 -1.516069 19 1 0 -4.300983 -0.364270 -0.727958 20 1 0 -3.799898 1.034007 0.244195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6960622 0.7554810 0.6776145 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0484495047 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0350019501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.516001 1.143049 -0.075905 2 C 2 1.9255 1.100 3.048804 -0.132264 -0.280110 3 C 3 1.9255 1.100 2.211949 -1.250057 -0.221845 4 C 4 1.9255 1.100 0.849135 -1.094125 0.031453 5 C 5 1.9255 1.100 0.308395 0.183067 0.228891 6 C 6 1.9255 1.100 1.153432 1.299342 0.182267 7 C 7 1.9255 1.100 -1.151806 0.369107 0.468171 8 C 8 1.9255 1.100 -2.179158 -0.213993 -0.421867 9 O 9 1.7500 1.100 -1.910461 -0.787471 0.873288 10 C 10 1.9255 1.100 -3.535011 0.409971 -0.613859 11 H 11 1.4430 1.100 3.161968 2.015395 -0.112161 12 H 12 1.4430 1.100 4.109782 -0.254433 -0.476885 13 H 13 1.4430 1.100 2.622429 -2.244761 -0.369747 14 H 14 1.4430 1.100 0.193193 -1.956445 0.095483 15 H 15 1.4430 1.100 0.742475 2.292008 0.348491 16 H 16 1.4430 1.100 -1.422024 1.287075 0.994287 17 H 17 1.4430 1.100 -1.809820 -0.823765 -1.249115 18 H 18 1.4430 1.100 -3.543879 1.030366 -1.516069 19 H 19 1.4430 1.100 -4.300983 -0.364270 -0.727958 20 H 20 1.4430 1.100 -3.799898 1.034007 0.244195 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 -0.027037 -0.000167 -0.002641 Ang= -3.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208193131. Requested convergence on RMS density matrix=1.00D-08 within 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1601 1497. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 1629 1627. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201021980 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 D1PCM: C-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 -0.000119636 -0.000162826 0.000009288 2 6 -0.000126139 0.000177255 0.000035029 3 6 0.000220844 -0.000006676 0.000014934 4 6 0.000078582 -0.000005034 0.000113177 5 6 -0.000164081 0.000348529 -0.000182008 6 6 0.000165613 -0.000093100 -0.000008687 7 6 -0.000186132 0.000340487 0.000553729 8 6 -0.000549266 -0.000646217 -0.001122798 9 8 0.000371558 -0.000036178 0.000358356 10 6 0.000193574 0.000330656 0.000257217 11 1 0.000014901 0.000028240 -0.000011761 12 1 0.000016834 -0.000008060 -0.000029904 13 1 0.000009100 -0.000000316 0.000002010 14 1 0.000047147 -0.000064662 0.000019315 15 1 -0.000012365 -0.000018521 0.000039351 16 1 -0.000028291 -0.000079861 -0.000083581 17 1 0.000148990 -0.000058837 0.000138846 18 1 -0.000026006 0.000035178 -0.000032081 19 1 -0.000052709 -0.000041404 0.000009733 20 1 -0.000002518 -0.000038651 -0.000080167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122798 RMS 0.000237311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444144 RMS 0.000113985 Search for a local minimum. Step number 8 out of a maximum of 108 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 6 7 8 DE= -1.41D-04 DEPred=-1.57D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.1531D+00 8.0866D-01 Trust test= 8.98D-01 RLast= 2.70D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.00902 0.01562 0.01988 0.02075 Eigenvalues --- 0.02105 0.02123 0.02156 0.02165 0.02182 Eigenvalues --- 0.02206 0.02245 0.02675 0.03455 0.05972 Eigenvalues --- 0.06021 0.11788 0.14003 0.14781 0.15807 Eigenvalues --- 0.15969 0.16000 0.16000 0.16003 0.16069 Eigenvalues --- 0.16152 0.16274 0.16964 0.21831 0.22013 Eigenvalues --- 0.22515 0.23327 0.25426 0.30301 0.31002 Eigenvalues --- 0.32873 0.34207 0.34249 0.34388 0.34939 Eigenvalues --- 0.35029 0.35096 0.35187 0.35198 0.35247 Eigenvalues --- 0.35276 0.36175 0.39050 0.41674 0.42179 Eigenvalues --- 0.45145 0.46138 0.46333 0.46878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.07498140D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03356 0.02736 -0.06092 Iteration 1 RMS(Cart)= 0.00808152 RMS(Int)= 0.00002567 Iteration 2 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00010 0.00002 -0.00038 -0.00036 2.63985 R2 2.63729 0.00008 0.00001 0.00027 0.00029 2.63757 R3 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 R4 2.64101 0.00015 0.00005 0.00038 0.00043 2.64144 R5 2.05218 -0.00001 -0.00002 -0.00002 -0.00004 2.05214 R6 2.63597 -0.00011 0.00000 -0.00041 -0.00041 2.63557 R7 2.05260 0.00000 0.00000 -0.00002 -0.00001 2.05258 R8 2.64737 -0.00004 -0.00004 0.00021 0.00017 2.64754 R9 2.05099 0.00007 -0.00013 0.00038 0.00024 2.05123 R10 2.64719 -0.00013 -0.00004 -0.00028 -0.00032 2.64687 R11 2.81820 -0.00021 0.00003 -0.00068 -0.00065 2.81755 R12 2.05442 -0.00001 -0.00001 -0.00002 -0.00003 2.05439 R13 2.79502 -0.00025 -0.00040 -0.00012 -0.00052 2.79451 R14 2.72367 0.00031 0.00012 0.00168 0.00179 2.72546 R15 2.06360 -0.00006 0.00011 -0.00041 -0.00029 2.06330 R16 2.72442 -0.00044 -0.00007 -0.00229 -0.00237 2.72205 R17 2.84373 0.00031 0.00021 0.00086 0.00107 2.84479 R18 2.06367 0.00010 0.00009 0.00020 0.00028 2.06396 R19 2.06918 -0.00002 0.00000 -0.00003 -0.00003 2.06915 R20 2.06939 -0.00003 -0.00002 -0.00002 -0.00004 2.06935 R21 2.06650 0.00001 -0.00002 0.00005 0.00003 2.06653 A1 2.09623 -0.00004 0.00004 -0.00019 -0.00015 2.09609 A2 2.09610 0.00005 -0.00001 0.00038 0.00037 2.09647 A3 2.09084 -0.00002 -0.00003 -0.00020 -0.00023 2.09061 A4 2.08936 -0.00001 -0.00006 -0.00002 -0.00008 2.08928 A5 2.09642 0.00002 0.00004 0.00016 0.00021 2.09662 A6 2.09739 -0.00001 0.00002 -0.00014 -0.00012 2.09727 A7 2.09808 0.00002 0.00008 0.00005 0.00013 2.09820 A8 2.09495 0.00000 -0.00007 0.00010 0.00003 2.09499 A9 2.09015 -0.00002 -0.00001 -0.00015 -0.00016 2.08998 A10 2.09973 -0.00004 -0.00012 0.00013 0.00001 2.09974 A11 2.10873 -0.00001 0.00021 -0.00088 -0.00067 2.10806 A12 2.07459 0.00005 -0.00008 0.00073 0.00065 2.07524 A13 2.08168 0.00007 0.00015 -0.00029 -0.00014 2.08154 A14 2.11096 -0.00035 -0.00005 -0.00114 -0.00119 2.10977 A15 2.09045 0.00028 -0.00009 0.00139 0.00129 2.09175 A16 2.10120 0.00000 -0.00009 0.00035 0.00027 2.10146 A17 2.09394 -0.00002 0.00006 -0.00042 -0.00036 2.09359 A18 2.08804 0.00002 0.00002 0.00007 0.00009 2.08813 A19 2.13456 -0.00016 0.00031 -0.00056 -0.00024 2.13431 A20 2.04921 0.00006 -0.00001 -0.00118 -0.00119 2.04803 A21 2.00916 0.00001 -0.00011 0.00023 0.00012 2.00928 A22 2.03694 0.00019 -0.00006 0.00177 0.00172 2.03866 A23 1.99204 0.00001 -0.00017 -0.00012 -0.00029 1.99175 A24 2.14021 -0.00030 0.00023 -0.00217 -0.00195 2.13826 A25 2.02757 0.00026 -0.00036 0.00249 0.00213 2.02970 A26 2.03473 -0.00022 -0.00002 -0.00032 -0.00034 2.03439 A27 1.97727 0.00013 -0.00033 0.00214 0.00181 1.97908 A28 2.02595 -0.00001 0.00020 -0.00143 -0.00123 2.02472 A29 1.92554 0.00003 -0.00001 0.00060 0.00059 1.92613 A30 1.92875 -0.00007 0.00009 -0.00061 -0.00052 1.92822 A31 1.93345 -0.00008 -0.00037 -0.00016 -0.00053 1.93291 A32 1.88502 0.00003 0.00001 0.00019 0.00020 1.88522 A33 1.89783 0.00004 0.00019 0.00011 0.00030 1.89813 A34 1.89208 0.00005 0.00010 -0.00011 -0.00001 1.89208 D1 -0.00236 0.00002 0.00004 0.00116 0.00120 -0.00116 D2 -3.13711 0.00001 -0.00001 0.00063 0.00062 -3.13649 D3 3.13333 0.00002 -0.00002 0.00080 0.00077 3.13410 D4 -0.00142 0.00001 -0.00008 0.00027 0.00020 -0.00122 D5 -0.00838 0.00002 -0.00010 0.00089 0.00079 -0.00759 D6 3.13331 0.00002 -0.00012 0.00104 0.00092 3.13424 D7 3.13910 0.00003 -0.00004 0.00125 0.00121 3.14031 D8 -0.00240 0.00002 -0.00005 0.00140 0.00135 -0.00105 D9 0.00634 -0.00003 0.00004 -0.00160 -0.00156 0.00478 D10 -3.13070 -0.00002 0.00001 -0.00087 -0.00086 -3.13156 D11 3.14109 -0.00002 0.00009 -0.00107 -0.00098 3.14011 D12 0.00405 -0.00001 0.00007 -0.00035 -0.00028 0.00377 D13 0.00039 0.00000 -0.00006 -0.00001 -0.00007 0.00032 D14 -3.12342 -0.00001 -0.00013 0.00076 0.00062 -3.12280 D15 3.13745 -0.00001 -0.00003 -0.00074 -0.00077 3.13668 D16 0.01363 -0.00002 -0.00011 0.00004 -0.00007 0.01356 D17 -0.01100 0.00004 0.00000 0.00205 0.00204 -0.00896 D18 3.11578 -0.00001 0.00050 -0.00130 -0.00080 3.11498 D19 3.11316 0.00005 0.00007 0.00127 0.00135 3.11451 D20 -0.04325 -0.00001 0.00057 -0.00207 -0.00150 -0.04475 D21 0.01499 -0.00005 0.00008 -0.00248 -0.00240 0.01259 D22 -3.12669 -0.00005 0.00010 -0.00264 -0.00254 -3.12923 D23 -3.11196 0.00001 -0.00041 0.00084 0.00043 -3.11153 D24 0.02954 0.00001 -0.00039 0.00069 0.00030 0.02984 D25 -0.89944 0.00021 0.01006 0.00792 0.01798 -0.88146 D26 0.30781 -0.00004 0.01019 0.00564 0.01583 0.32364 D27 2.72942 0.00006 0.00975 0.00421 0.01395 2.74337 D28 2.22726 0.00015 0.01056 0.00455 0.01511 2.24237 D29 -2.84867 -0.00010 0.01070 0.00226 0.01296 -2.83572 D30 -0.42706 0.00000 0.01025 0.00083 0.01108 -0.41599 D31 -2.64339 0.00005 -0.00019 -0.00068 -0.00087 -2.64425 D32 0.03848 -0.00008 0.00003 -0.00367 -0.00364 0.03484 D33 0.00373 0.00015 0.00011 0.00269 0.00280 0.00653 D34 2.68559 0.00003 0.00033 -0.00030 0.00003 2.68562 D35 1.68604 -0.00010 0.00052 -0.00502 -0.00450 1.68153 D36 -2.51373 -0.00008 0.00059 -0.00480 -0.00421 -2.51794 D37 -0.41640 -0.00011 0.00053 -0.00544 -0.00491 -0.42131 D38 2.88738 0.00004 0.00075 -0.00437 -0.00361 2.88377 D39 -1.31238 0.00006 0.00082 -0.00414 -0.00332 -1.31571 D40 0.78495 0.00003 0.00077 -0.00479 -0.00402 0.78093 D41 -0.99622 -0.00004 0.00043 -0.00299 -0.00255 -0.99877 D42 1.08720 -0.00002 0.00050 -0.00276 -0.00226 1.08493 D43 -3.09865 -0.00005 0.00045 -0.00341 -0.00296 -3.10162 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.025784 0.001800 NO RMS Displacement 0.008079 0.001200 NO Predicted change in Energy=-5.870171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471457 -3.509451 1.123923 2 6 0 2.413473 -4.884278 0.883187 3 6 0 3.589910 -5.591531 0.619350 4 6 0 4.817639 -4.930082 0.601817 5 6 0 4.882097 -3.552489 0.848660 6 6 0 3.699387 -2.846263 1.102220 7 6 0 6.190970 -2.838651 0.866413 8 6 0 7.340865 -3.317014 1.663740 9 8 0 7.310563 -3.492123 0.234295 10 6 0 8.392724 -2.386423 2.205791 11 1 0 1.560742 -2.952095 1.322746 12 1 0 1.457837 -5.399926 0.895263 13 1 0 3.549938 -6.658923 0.422211 14 1 0 5.734802 -5.466952 0.380867 15 1 0 3.741047 -1.775088 1.283103 16 1 0 6.135941 -1.764800 0.676794 17 1 0 7.192260 -4.246480 2.217733 18 1 0 8.168797 -2.122106 3.244496 19 1 0 9.376970 -2.865877 2.182985 20 1 0 8.441561 -1.469228 1.612285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396949 0.000000 3 C 2.416731 1.397792 0.000000 4 C 2.792017 2.421008 1.394682 0.000000 5 C 2.426687 2.805166 2.424875 1.401017 0.000000 6 C 1.395744 2.419723 2.789560 2.417270 1.400661 7 C 3.788279 4.295853 3.795378 2.515975 1.490982 8 C 4.903016 5.229223 4.509306 3.177474 2.601027 9 O 4.920232 5.132314 4.289410 2.901288 2.505700 10 C 6.123156 6.613623 5.988033 4.671635 3.940307 11 H 1.086083 2.157242 3.402780 3.878085 3.408317 12 H 2.157223 1.085946 2.158374 3.405163 3.891112 13 H 3.402161 2.157178 1.086180 2.151329 3.406823 14 H 3.877288 3.409261 2.161701 1.085466 2.147349 15 H 2.155275 3.404328 3.876680 3.402527 2.156360 16 H 4.083157 4.861122 4.596677 3.429658 2.190318 17 H 4.901593 5.002460 4.164242 2.952511 2.773596 18 H 6.235482 6.806550 6.316209 5.108693 4.311429 19 H 7.015833 7.365712 6.585150 5.248670 4.738749 20 H 6.327966 6.966491 6.443432 5.111885 4.194387 6 7 8 9 10 6 C 0.000000 7 C 2.502728 0.000000 8 C 3.714468 1.478790 0.000000 9 O 3.769750 1.442251 1.440449 0.000000 10 C 4.843216 2.616518 1.505400 2.506081 0.000000 11 H 2.152588 4.654043 5.801660 5.876801 6.911999 12 H 3.404200 5.381776 6.288013 6.191203 7.674070 13 H 3.875710 4.665495 5.203929 4.919984 6.699851 14 H 3.395774 2.711423 2.974465 2.530703 4.459211 15 H 1.087138 2.703131 3.934604 4.097517 4.781547 16 H 2.699508 1.091852 2.198925 2.135225 2.795947 17 H 3.924938 2.193315 1.092200 2.125341 2.213836 18 H 5.008929 3.174982 2.147572 3.416843 1.094949 19 H 5.779566 3.447420 2.149154 2.908542 1.095051 20 H 4.964333 2.738030 2.151393 2.696315 1.093563 11 12 13 14 15 11 H 0.000000 12 H 2.487008 0.000000 13 H 4.302143 2.487114 0.000000 14 H 4.963307 4.308309 2.489203 0.000000 15 H 2.478033 4.301502 4.962812 4.291730 0.000000 16 H 4.770678 5.928451 5.541179 3.735561 2.470472 17 H 5.847258 5.996913 4.723377 2.643447 4.346514 18 H 6.931694 7.829431 7.062709 5.031173 4.855147 19 H 7.863896 8.413817 7.172296 4.824792 5.810614 20 H 7.044742 8.045925 7.230297 4.982443 4.721943 16 17 18 19 20 16 H 0.000000 17 H 3.106290 0.000000 18 H 3.294429 2.553592 0.000000 19 H 3.739686 2.584615 1.771915 0.000000 20 H 2.505672 3.104907 1.778977 1.775194 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520248 1.138514 -0.078248 2 6 0 3.048344 -0.139258 -0.277941 3 6 0 2.206555 -1.253611 -0.219387 4 6 0 0.844204 -1.091775 0.031509 5 6 0 0.308360 0.187965 0.226409 6 6 0 1.157683 1.300653 0.177156 7 6 0 -1.151506 0.378598 0.461950 8 6 0 -2.178385 -0.220682 -0.417369 9 8 0 -1.910007 -0.772526 0.885833 10 6 0 -3.534318 0.401518 -0.618720 11 1 0 3.169425 2.008438 -0.115364 12 1 0 4.109224 -0.266382 -0.471985 13 1 0 2.613142 -2.250303 -0.364581 14 1 0 0.185222 -1.951890 0.096166 15 1 0 0.750382 2.295529 0.339011 16 1 0 -1.421401 1.304154 0.974437 17 1 0 -1.810781 -0.843248 -1.236013 18 1 0 -3.542793 1.010181 -1.528869 19 1 0 -4.300158 -0.374217 -0.722939 20 1 0 -3.799317 1.036407 0.231321 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6984332 0.7554897 0.6780436 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1055811057 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0921232832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.520248 1.138514 -0.078248 2 C 2 1.9255 1.100 3.048344 -0.139258 -0.277941 3 C 3 1.9255 1.100 2.206555 -1.253611 -0.219387 4 C 4 1.9255 1.100 0.844204 -1.091775 0.031509 5 C 5 1.9255 1.100 0.308360 0.187965 0.226409 6 C 6 1.9255 1.100 1.157683 1.300653 0.177156 7 C 7 1.9255 1.100 -1.151506 0.378598 0.461950 8 C 8 1.9255 1.100 -2.178385 -0.220682 -0.417369 9 O 9 1.7500 1.100 -1.910007 -0.772526 0.885833 10 C 10 1.9255 1.100 -3.534318 0.401518 -0.618720 11 H 11 1.4430 1.100 3.169425 2.008438 -0.115364 12 H 12 1.4430 1.100 4.109224 -0.266382 -0.471985 13 H 13 1.4430 1.100 2.613142 -2.250303 -0.364581 14 H 14 1.4430 1.100 0.185222 -1.951890 0.096166 15 H 15 1.4430 1.100 0.750382 2.295529 0.339011 16 H 16 1.4430 1.100 -1.421401 1.304154 0.974437 17 H 17 1.4430 1.100 -1.810781 -0.843248 -1.236013 18 H 18 1.4430 1.100 -3.542793 1.010181 -1.528869 19 H 19 1.4430 1.100 -4.300158 -0.374217 -0.722939 20 H 20 1.4430 1.100 -3.799317 1.036407 0.231321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003584 -0.000036 0.000485 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=208196655. Requested convergence on RMS density matrix=1.00D-08 within 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= 8039307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1622 1461. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1637 1470. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201029716 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0096 D1PCM: C-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 -0.000039623 -0.000082509 -0.000029307 2 6 -0.000036983 0.000049148 0.000059354 3 6 0.000065750 -0.000001126 -0.000041663 4 6 0.000022571 -0.000100947 -0.000023664 5 6 -0.000126257 0.000111055 0.000064737 6 6 0.000113006 0.000005326 -0.000028318 7 6 -0.000203005 0.000070834 0.000261236 8 6 -0.000176239 -0.000066338 -0.000446115 9 8 0.000229308 -0.000050398 0.000057178 10 6 0.000156601 0.000137854 0.000143151 11 1 0.000010178 0.000002940 0.000001819 12 1 0.000005825 -0.000011296 -0.000011197 13 1 -0.000013979 -0.000008136 0.000016148 14 1 -0.000017639 0.000015806 0.000001975 15 1 0.000008895 0.000001390 -0.000006974 16 1 0.000054828 -0.000016838 0.000011342 17 1 0.000008816 -0.000020905 0.000027199 18 1 -0.000043620 0.000012503 -0.000034906 19 1 -0.000014779 -0.000012072 0.000027491 20 1 -0.000003655 -0.000036291 -0.000049487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446115 RMS 0.000097105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199933 RMS 0.000043367 Search for a local minimum. Step number 9 out of a maximum of 108 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 6 7 8 9 DE= -7.74D-06 DEPred=-5.87D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.1531D+00 1.1622D-01 Trust test= 1.32D+00 RLast= 3.87D-02 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.00736 0.01596 0.02043 0.02075 Eigenvalues --- 0.02110 0.02126 0.02154 0.02163 0.02194 Eigenvalues --- 0.02215 0.02238 0.02634 0.03505 0.05979 Eigenvalues --- 0.06015 0.11845 0.13951 0.14938 0.15688 Eigenvalues --- 0.15970 0.16000 0.16004 0.16008 0.16086 Eigenvalues --- 0.16168 0.16328 0.17131 0.21845 0.22040 Eigenvalues --- 0.22441 0.23281 0.25513 0.27824 0.30934 Eigenvalues --- 0.32949 0.34172 0.34250 0.34380 0.34965 Eigenvalues --- 0.35076 0.35112 0.35188 0.35200 0.35248 Eigenvalues --- 0.35304 0.36172 0.39134 0.41693 0.42223 Eigenvalues --- 0.45116 0.46154 0.46353 0.46825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.99837301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27515 -0.20003 -0.03546 -0.03966 Iteration 1 RMS(Cart)= 0.00256584 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 -0.00003 -0.00011 -0.00006 -0.00017 2.63968 R2 2.63757 0.00005 0.00011 0.00010 0.00021 2.63778 R3 2.05240 -0.00001 0.00000 -0.00002 -0.00002 2.05238 R4 2.64144 0.00004 0.00017 0.00003 0.00020 2.64165 R5 2.05214 0.00000 -0.00002 0.00001 -0.00001 2.05213 R6 2.63557 -0.00002 -0.00013 -0.00002 -0.00016 2.63541 R7 2.05258 0.00000 -0.00001 0.00002 0.00001 2.05259 R8 2.64754 0.00008 0.00006 0.00024 0.00029 2.64783 R9 2.05123 -0.00002 0.00000 -0.00006 -0.00006 2.05118 R10 2.64687 -0.00010 -0.00013 -0.00024 -0.00037 2.64650 R11 2.81755 0.00001 -0.00004 0.00001 -0.00003 2.81751 R12 2.05439 0.00000 -0.00002 0.00002 0.00000 2.05440 R13 2.79451 -0.00013 -0.00046 -0.00031 -0.00077 2.79374 R14 2.72546 0.00020 0.00066 0.00077 0.00143 2.72689 R15 2.06330 -0.00002 -0.00002 -0.00012 -0.00014 2.06316 R16 2.72205 -0.00013 -0.00086 -0.00036 -0.00122 2.72084 R17 2.84479 0.00016 0.00052 0.00036 0.00088 2.84567 R18 2.06396 0.00003 0.00013 0.00005 0.00019 2.06414 R19 2.06915 -0.00002 0.00001 -0.00008 -0.00007 2.06908 R20 2.06935 -0.00001 -0.00001 -0.00002 -0.00003 2.06931 R21 2.06653 -0.00001 0.00000 -0.00002 -0.00002 2.06651 A1 2.09609 0.00001 -0.00002 0.00007 0.00005 2.09613 A2 2.09647 0.00000 0.00012 0.00003 0.00015 2.09662 A3 2.09061 -0.00002 -0.00010 -0.00009 -0.00019 2.09042 A4 2.08928 0.00000 -0.00007 0.00003 -0.00004 2.08923 A5 2.09662 0.00001 0.00010 0.00005 0.00016 2.09678 A6 2.09727 -0.00001 -0.00004 -0.00009 -0.00012 2.09715 A7 2.09820 -0.00001 0.00007 -0.00006 0.00001 2.09821 A8 2.09499 -0.00001 -0.00001 -0.00012 -0.00012 2.09486 A9 2.08998 0.00002 -0.00006 0.00018 0.00012 2.09010 A10 2.09974 -0.00002 -0.00002 -0.00003 -0.00005 2.09969 A11 2.10806 0.00001 -0.00026 0.00011 -0.00015 2.10791 A12 2.07524 0.00000 0.00028 -0.00008 0.00021 2.07544 A13 2.08154 0.00002 -0.00003 0.00008 0.00006 2.08159 A14 2.10977 -0.00003 -0.00035 0.00004 -0.00031 2.10945 A15 2.09175 0.00000 0.00039 -0.00012 0.00026 2.09201 A16 2.10146 -0.00001 0.00007 -0.00009 -0.00002 2.10145 A17 2.09359 0.00002 -0.00011 0.00014 0.00003 2.09361 A18 2.08813 0.00000 0.00004 -0.00004 -0.00001 2.08813 A19 2.13431 0.00002 0.00027 -0.00006 0.00021 2.13452 A20 2.04803 0.00006 -0.00070 0.00043 -0.00027 2.04775 A21 2.00928 0.00003 0.00001 0.00034 0.00035 2.00963 A22 2.03866 -0.00004 0.00046 -0.00051 -0.00005 2.03861 A23 1.99175 -0.00005 -0.00007 -0.00016 -0.00023 1.99152 A24 2.13826 -0.00004 -0.00060 -0.00004 -0.00065 2.13762 A25 2.02970 0.00000 0.00067 -0.00045 0.00023 2.02993 A26 2.03439 -0.00008 -0.00020 0.00024 0.00004 2.03444 A27 1.97908 0.00002 0.00062 0.00042 0.00104 1.98012 A28 2.02472 0.00001 -0.00042 -0.00011 -0.00053 2.02419 A29 1.92613 -0.00003 0.00026 -0.00028 -0.00002 1.92611 A30 1.92822 0.00001 -0.00005 0.00001 -0.00003 1.92819 A31 1.93291 -0.00006 -0.00042 -0.00025 -0.00067 1.93224 A32 1.88522 0.00002 0.00001 0.00025 0.00027 1.88548 A33 1.89813 0.00004 0.00018 0.00016 0.00034 1.89846 A34 1.89208 0.00002 0.00003 0.00012 0.00015 1.89222 D1 -0.00116 -0.00001 0.00038 -0.00082 -0.00044 -0.00160 D2 -3.13649 0.00000 0.00013 0.00002 0.00015 -3.13634 D3 3.13410 -0.00001 0.00030 -0.00053 -0.00023 3.13387 D4 -0.00122 0.00001 0.00005 0.00031 0.00036 -0.00087 D5 -0.00759 0.00000 0.00011 0.00003 0.00013 -0.00745 D6 3.13424 0.00000 0.00032 0.00006 0.00038 3.13461 D7 3.14031 0.00000 0.00019 -0.00026 -0.00007 3.14024 D8 -0.00105 0.00000 0.00040 -0.00023 0.00017 -0.00088 D9 0.00478 0.00001 -0.00045 0.00081 0.00036 0.00514 D10 -3.13156 0.00000 -0.00024 0.00022 -0.00002 -3.13158 D11 3.14011 0.00000 -0.00019 -0.00003 -0.00023 3.13988 D12 0.00377 -0.00001 0.00001 -0.00062 -0.00061 0.00315 D13 0.00032 0.00000 0.00003 0.00000 0.00003 0.00035 D14 -3.12280 0.00000 0.00012 -0.00012 0.00000 -3.12280 D15 3.13668 0.00001 -0.00018 0.00059 0.00041 3.13709 D16 0.01356 0.00001 -0.00009 0.00047 0.00038 0.01394 D17 -0.00896 -0.00001 0.00046 -0.00079 -0.00033 -0.00929 D18 3.11498 -0.00001 0.00078 -0.00084 -0.00006 3.11492 D19 3.11451 -0.00001 0.00036 -0.00068 -0.00031 3.11419 D20 -0.04475 0.00000 0.00069 -0.00073 -0.00004 -0.04479 D21 0.01259 0.00001 -0.00052 0.00078 0.00025 0.01284 D22 -3.12923 0.00001 -0.00074 0.00075 0.00001 -3.12922 D23 -3.11153 0.00000 -0.00084 0.00083 -0.00001 -3.11154 D24 0.02984 0.00000 -0.00105 0.00079 -0.00026 0.02958 D25 -0.88146 0.00002 0.00560 0.00014 0.00575 -0.87571 D26 0.32364 -0.00002 0.00487 0.00004 0.00491 0.32855 D27 2.74337 0.00002 0.00384 0.00078 0.00462 2.74799 D28 2.24237 0.00003 0.00592 0.00010 0.00602 2.24839 D29 -2.83572 -0.00002 0.00519 -0.00001 0.00519 -2.83053 D30 -0.41599 0.00002 0.00416 0.00073 0.00489 -0.41109 D31 -2.64425 0.00002 -0.00090 0.00101 0.00011 -2.64414 D32 0.03484 -0.00004 -0.00182 -0.00045 -0.00228 0.03256 D33 0.00653 0.00004 0.00077 0.00058 0.00136 0.00788 D34 2.68562 -0.00002 -0.00016 -0.00088 -0.00103 2.68458 D35 1.68153 -0.00009 -0.00164 -0.00381 -0.00544 1.67609 D36 -2.51794 -0.00008 -0.00148 -0.00366 -0.00514 -2.52309 D37 -0.42131 -0.00008 -0.00176 -0.00366 -0.00541 -0.42672 D38 2.88377 0.00002 -0.00124 -0.00314 -0.00438 2.87939 D39 -1.31571 0.00003 -0.00109 -0.00299 -0.00408 -1.31979 D40 0.78093 0.00003 -0.00137 -0.00299 -0.00436 0.77657 D41 -0.99877 -0.00003 -0.00098 -0.00226 -0.00324 -1.00202 D42 1.08493 -0.00002 -0.00083 -0.00212 -0.00294 1.08199 D43 -3.10162 -0.00002 -0.00110 -0.00212 -0.00322 -3.10483 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010472 0.001800 NO RMS Displacement 0.002565 0.001200 NO Predicted change in Energy=-1.250400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470545 -3.509564 1.122229 2 6 0 2.413627 -4.884614 0.883047 3 6 0 3.590846 -5.591434 0.620971 4 6 0 4.818125 -4.929307 0.604113 5 6 0 4.881454 -3.551320 0.849924 6 6 0 3.698200 -2.845611 1.101296 7 6 0 6.190059 -2.837046 0.868389 8 6 0 7.341383 -3.317922 1.661374 9 8 0 7.309406 -3.488533 0.232070 10 6 0 8.393519 -2.387930 2.205205 11 1 0 1.559390 -2.952386 1.319463 12 1 0 1.458332 -5.400899 0.894359 13 1 0 3.551621 -6.659087 0.425061 14 1 0 5.735718 -5.465944 0.384526 15 1 0 3.739060 -1.774261 1.281329 16 1 0 6.134775 -1.762661 0.682335 17 1 0 7.193811 -4.248665 2.213692 18 1 0 8.168273 -2.123531 3.243561 19 1 0 9.377430 -2.868084 2.183508 20 1 0 8.443406 -1.470980 1.611428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396857 0.000000 3 C 2.416717 1.397900 0.000000 4 C 2.791997 2.421035 1.394600 0.000000 5 C 2.426598 2.805163 2.424903 1.401172 0.000000 6 C 1.395854 2.419771 2.789584 2.417273 1.400465 7 C 3.788337 4.295833 3.795231 2.515870 1.490964 8 C 4.904332 5.229063 4.507530 3.175090 2.600803 9 O 4.920102 5.132394 4.289653 2.901849 2.506120 10 C 6.124746 6.613670 5.986476 4.669639 3.940160 11 H 1.086072 2.157240 3.402835 3.878054 3.408123 12 H 2.157232 1.085941 2.158394 3.405122 3.891103 13 H 3.402097 2.157205 1.086186 2.151332 3.406931 14 H 3.877239 3.409216 2.161510 1.085437 2.147591 15 H 2.155392 3.404363 3.876706 3.402546 2.156180 16 H 4.083106 4.861462 4.597265 3.430355 2.190479 17 H 4.903754 5.002520 4.161868 2.949221 2.773652 18 H 6.235803 6.805259 6.313254 5.105150 4.309438 19 H 7.017326 7.365605 6.583518 5.246941 4.739099 20 H 6.330103 6.967185 6.442553 5.110516 4.194664 6 7 8 9 10 6 C 0.000000 7 C 2.502734 0.000000 8 C 3.716120 1.478382 0.000000 9 O 3.769577 1.443009 1.439805 0.000000 10 C 4.845008 2.616107 1.505864 2.505970 0.000000 11 H 2.152559 4.654016 5.803617 5.876442 6.914367 12 H 3.404311 5.381752 6.287877 6.191191 7.674185 13 H 3.875742 4.665393 5.201360 4.920428 6.697437 14 H 3.395789 2.711393 2.970270 2.531777 4.455665 15 H 1.087140 2.703226 3.937519 4.097200 4.784780 16 H 2.699112 1.091777 2.198467 2.135681 2.794998 17 H 3.927503 2.193177 1.092298 2.125555 2.213979 18 H 5.009216 3.172361 2.147937 3.416132 1.094910 19 H 5.781465 3.448164 2.149527 2.910290 1.095034 20 H 4.966571 2.737849 2.151312 2.694272 1.093552 11 12 13 14 15 11 H 0.000000 12 H 2.487196 0.000000 13 H 4.302159 2.486993 0.000000 14 H 4.963245 4.308154 2.489078 0.000000 15 H 2.477981 4.301624 4.962847 4.291785 0.000000 16 H 4.770275 5.928815 5.542009 3.736609 2.469490 17 H 5.850358 5.997000 4.719628 2.636978 4.350550 18 H 6.933000 7.828359 7.058944 5.026245 4.856982 19 H 7.866094 8.413631 7.169651 4.821544 5.813914 20 H 7.047659 8.046721 7.228657 4.979619 4.725656 16 17 18 19 20 16 H 0.000000 17 H 3.105934 0.000000 18 H 3.290170 2.554682 0.000000 19 H 3.740360 2.583623 1.772042 0.000000 20 H 2.505608 3.104793 1.779151 1.775267 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521593 1.137128 -0.078629 2 6 0 3.048314 -0.141256 -0.277403 3 6 0 2.205173 -1.254702 -0.218456 4 6 0 0.842934 -1.091152 0.031479 5 6 0 0.308404 0.189513 0.225012 6 6 0 1.158936 1.301031 0.175753 7 6 0 -1.151438 0.381583 0.459417 8 6 0 -2.178283 -0.223059 -0.415577 9 8 0 -1.910130 -0.767916 0.889898 10 6 0 -3.534340 0.398936 -0.620162 11 1 0 3.171641 2.006385 -0.115798 12 1 0 4.109181 -0.269872 -0.470505 13 1 0 2.610791 -2.251892 -0.362979 14 1 0 0.183100 -1.950558 0.096400 15 1 0 0.752631 2.296486 0.336554 16 1 0 -1.421603 1.309712 0.966923 17 1 0 -1.811026 -0.849184 -1.231790 18 1 0 -3.541282 1.006356 -1.531107 19 1 0 -4.299937 -0.377019 -0.724355 20 1 0 -3.800209 1.034790 0.228872 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6992542 0.7554167 0.6780987 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1102265897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0967649259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.521593 1.137128 -0.078629 2 C 2 1.9255 1.100 3.048314 -0.141256 -0.277403 3 C 3 1.9255 1.100 2.205173 -1.254702 -0.218456 4 C 4 1.9255 1.100 0.842934 -1.091152 0.031479 5 C 5 1.9255 1.100 0.308404 0.189513 0.225012 6 C 6 1.9255 1.100 1.158936 1.301031 0.175753 7 C 7 1.9255 1.100 -1.151438 0.381583 0.459417 8 C 8 1.9255 1.100 -2.178283 -0.223059 -0.415577 9 O 9 1.7500 1.100 -1.910130 -0.767916 0.889898 10 C 10 1.9255 1.100 -3.534340 0.398936 -0.620162 11 H 11 1.4430 1.100 3.171641 2.006385 -0.115798 12 H 12 1.4430 1.100 4.109181 -0.269872 -0.470505 13 H 13 1.4430 1.100 2.610791 -2.251892 -0.362979 14 H 14 1.4430 1.100 0.183100 -1.950558 0.096400 15 H 15 1.4430 1.100 0.752631 2.296486 0.336554 16 H 16 1.4430 1.100 -1.421603 1.309712 0.966923 17 H 17 1.4430 1.100 -1.811026 -0.849184 -1.231790 18 H 18 1.4430 1.100 -3.541282 1.006356 -1.531107 19 H 19 1.4430 1.100 -4.299937 -0.377019 -0.724355 20 H 20 1.4430 1.100 -3.800209 1.034790 0.228872 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001060 0.000000 0.000136 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=208193185. Requested convergence on RMS density matrix=1.00D-08 within 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1600 1495. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1633 964. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201031169 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0096 D1PCM: C-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 -0.000007399 -0.000020263 0.000002494 2 6 0.000005810 0.000015778 -0.000007401 3 6 0.000011519 0.000003723 0.000001225 4 6 -0.000020915 -0.000043709 -0.000001562 5 6 0.000034602 -0.000008501 -0.000007886 6 6 0.000007777 0.000023742 0.000013064 7 6 -0.000183778 -0.000000910 0.000041913 8 6 0.000102271 0.000076708 0.000049385 9 8 0.000016047 -0.000010944 -0.000026160 10 6 0.000012848 -0.000026401 0.000020788 11 1 -0.000004325 -0.000005790 0.000000334 12 1 0.000000129 -0.000003870 0.000006284 13 1 -0.000004888 -0.000001229 0.000002665 14 1 0.000002135 0.000018542 -0.000009727 15 1 -0.000001150 -0.000000804 -0.000014756 16 1 0.000037761 -0.000001204 -0.000021364 17 1 0.000023813 -0.000020969 -0.000039672 18 1 -0.000032686 0.000016559 -0.000014897 19 1 -0.000008180 0.000000923 0.000026966 20 1 0.000008607 -0.000011380 -0.000021696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183778 RMS 0.000034255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073700 RMS 0.000015920 Search for a local minimum. Step number 10 out of a maximum of 108 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 6 7 8 9 10 DE= -1.45D-06 DEPred=-1.25D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.1531D+00 5.6423D-02 Trust test= 1.16D+00 RLast= 1.88D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00293 0.00491 0.01605 0.02038 0.02077 Eigenvalues --- 0.02106 0.02127 0.02158 0.02168 0.02192 Eigenvalues --- 0.02220 0.02377 0.02597 0.03506 0.06000 Eigenvalues --- 0.06013 0.12263 0.13849 0.14950 0.15722 Eigenvalues --- 0.15977 0.16000 0.16004 0.16007 0.16122 Eigenvalues --- 0.16158 0.16397 0.17230 0.21893 0.22051 Eigenvalues --- 0.22630 0.23282 0.26295 0.29160 0.31537 Eigenvalues --- 0.33041 0.34191 0.34251 0.34410 0.35004 Eigenvalues --- 0.35101 0.35145 0.35190 0.35201 0.35304 Eigenvalues --- 0.35313 0.36244 0.39358 0.41727 0.42433 Eigenvalues --- 0.45078 0.46158 0.46354 0.46816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.84550973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31065 -0.31010 -0.01166 -0.00465 0.01575 Iteration 1 RMS(Cart)= 0.00145248 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 -0.00001 -0.00006 -0.00003 -0.00009 2.63959 R2 2.63778 0.00001 0.00006 0.00002 0.00008 2.63786 R3 2.05238 0.00000 -0.00001 0.00001 0.00000 2.05238 R4 2.64165 0.00000 0.00005 0.00002 0.00007 2.64172 R5 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 R6 2.63541 -0.00001 -0.00005 -0.00001 -0.00006 2.63536 R7 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R8 2.64783 0.00002 0.00010 -0.00001 0.00009 2.64792 R9 2.05118 -0.00001 0.00002 -0.00004 -0.00003 2.05115 R10 2.64650 0.00001 -0.00010 0.00003 -0.00007 2.64642 R11 2.81751 -0.00001 -0.00002 -0.00005 -0.00008 2.81744 R12 2.05440 0.00000 0.00000 -0.00001 -0.00001 2.05439 R13 2.79374 0.00007 -0.00013 0.00016 0.00002 2.79376 R14 2.72689 0.00003 0.00041 0.00011 0.00052 2.72741 R15 2.06316 0.00000 -0.00007 0.00004 -0.00003 2.06313 R16 2.72084 0.00001 -0.00035 -0.00001 -0.00037 2.72047 R17 2.84567 -0.00003 0.00021 -0.00003 0.00019 2.84586 R18 2.06414 0.00000 0.00004 0.00002 0.00005 2.06420 R19 2.06908 0.00000 -0.00002 0.00000 -0.00003 2.06905 R20 2.06931 -0.00001 -0.00001 -0.00003 -0.00004 2.06928 R21 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A1 2.09613 0.00000 0.00000 -0.00001 -0.00001 2.09612 A2 2.09662 0.00000 0.00005 -0.00002 0.00003 2.09665 A3 2.09042 0.00000 -0.00005 0.00003 -0.00002 2.09040 A4 2.08923 0.00001 0.00000 0.00002 0.00002 2.08926 A5 2.09678 -0.00001 0.00004 -0.00002 0.00002 2.09680 A6 2.09715 0.00000 -0.00004 0.00000 -0.00004 2.09711 A7 2.09821 0.00000 -0.00002 0.00003 0.00001 2.09822 A8 2.09486 -0.00001 -0.00002 -0.00006 -0.00008 2.09478 A9 2.09010 0.00001 0.00004 0.00003 0.00007 2.09017 A10 2.09969 -0.00001 0.00001 -0.00007 -0.00006 2.09963 A11 2.10791 0.00002 -0.00009 0.00018 0.00009 2.10800 A12 2.07544 -0.00001 0.00008 -0.00011 -0.00003 2.07541 A13 2.08159 0.00000 -0.00002 0.00007 0.00005 2.08165 A14 2.10945 0.00004 -0.00009 0.00010 0.00002 2.10947 A15 2.09201 -0.00004 0.00010 -0.00018 -0.00007 2.09193 A16 2.10145 0.00000 0.00001 -0.00004 -0.00003 2.10142 A17 2.09361 0.00000 -0.00001 0.00002 0.00002 2.09363 A18 2.08813 0.00000 -0.00001 0.00002 0.00001 2.08813 A19 2.13452 0.00004 -0.00002 0.00020 0.00018 2.13470 A20 2.04775 0.00001 -0.00007 0.00005 -0.00002 2.04773 A21 2.00963 0.00001 0.00013 0.00009 0.00022 2.00985 A22 2.03861 -0.00004 0.00000 0.00004 0.00004 2.03865 A23 1.99152 -0.00002 -0.00003 -0.00055 -0.00058 1.99094 A24 2.13762 0.00003 -0.00025 0.00010 -0.00016 2.13746 A25 2.02993 -0.00002 0.00015 0.00005 0.00020 2.03013 A26 2.03444 0.00002 0.00002 0.00027 0.00029 2.03472 A27 1.98012 -0.00002 0.00039 -0.00046 -0.00007 1.98005 A28 2.02419 -0.00001 -0.00021 -0.00002 -0.00023 2.02396 A29 1.92611 -0.00003 -0.00001 -0.00018 -0.00018 1.92593 A30 1.92819 0.00002 -0.00004 0.00017 0.00013 1.92832 A31 1.93224 -0.00001 -0.00011 -0.00021 -0.00032 1.93192 A32 1.88548 0.00001 0.00008 0.00007 0.00015 1.88564 A33 1.89846 0.00001 0.00006 0.00008 0.00013 1.89860 A34 1.89222 0.00000 0.00002 0.00008 0.00010 1.89233 D1 -0.00160 0.00000 -0.00015 0.00016 0.00001 -0.00159 D2 -3.13634 0.00000 0.00005 -0.00009 -0.00004 -3.13638 D3 3.13387 0.00000 -0.00007 0.00007 0.00000 3.13387 D4 -0.00087 0.00000 0.00013 -0.00018 -0.00005 -0.00092 D5 -0.00745 0.00000 0.00007 -0.00013 -0.00006 -0.00751 D6 3.13461 -0.00001 0.00014 -0.00028 -0.00014 3.13447 D7 3.14024 0.00000 -0.00001 -0.00004 -0.00005 3.14019 D8 -0.00088 0.00000 0.00007 -0.00019 -0.00013 -0.00101 D9 0.00514 0.00000 0.00010 -0.00008 0.00002 0.00516 D10 -3.13158 0.00000 -0.00001 -0.00003 -0.00004 -3.13162 D11 3.13988 0.00000 -0.00010 0.00017 0.00007 3.13995 D12 0.00315 0.00000 -0.00021 0.00022 0.00001 0.00317 D13 0.00035 0.00000 0.00002 -0.00002 0.00000 0.00035 D14 -3.12280 0.00000 0.00003 0.00008 0.00011 -3.12268 D15 3.13709 0.00000 0.00013 -0.00008 0.00006 3.13714 D16 0.01394 0.00000 0.00015 0.00002 0.00017 0.01411 D17 -0.00929 0.00000 -0.00010 0.00005 -0.00005 -0.00934 D18 3.11492 0.00000 -0.00018 0.00006 -0.00011 3.11480 D19 3.11419 -0.00001 -0.00011 -0.00005 -0.00016 3.11403 D20 -0.04479 -0.00001 -0.00019 -0.00003 -0.00022 -0.04501 D21 0.01284 0.00001 0.00005 0.00003 0.00008 0.01292 D22 -3.12922 0.00001 -0.00002 0.00018 0.00016 -3.12906 D23 -3.11154 0.00000 0.00013 0.00001 0.00014 -3.11140 D24 0.02958 0.00001 0.00006 0.00016 0.00022 0.02980 D25 -0.87571 0.00000 -0.00054 -0.00005 -0.00059 -0.87630 D26 0.32855 -0.00001 -0.00082 -0.00004 -0.00086 0.32769 D27 2.74799 -0.00001 -0.00079 -0.00080 -0.00159 2.74640 D28 2.24839 0.00000 -0.00062 -0.00003 -0.00065 2.24774 D29 -2.83053 0.00000 -0.00090 -0.00002 -0.00093 -2.83146 D30 -0.41109 -0.00001 -0.00087 -0.00078 -0.00165 -0.41274 D31 -2.64414 0.00001 0.00011 0.00024 0.00035 -2.64379 D32 0.03256 0.00001 -0.00068 0.00053 -0.00015 0.03241 D33 0.00788 0.00002 0.00040 0.00101 0.00141 0.00929 D34 2.68458 0.00002 -0.00039 0.00130 0.00091 2.68549 D35 1.67609 -0.00003 -0.00179 -0.00228 -0.00407 1.67202 D36 -2.52309 -0.00002 -0.00172 -0.00220 -0.00392 -2.52700 D37 -0.42672 -0.00002 -0.00179 -0.00212 -0.00391 -0.43063 D38 2.87939 -0.00001 -0.00152 -0.00211 -0.00363 2.87576 D39 -1.31979 -0.00001 -0.00145 -0.00203 -0.00348 -1.32327 D40 0.77657 -0.00001 -0.00152 -0.00195 -0.00347 0.77311 D41 -1.00202 -0.00002 -0.00110 -0.00259 -0.00368 -1.00570 D42 1.08199 -0.00002 -0.00102 -0.00251 -0.00353 1.07846 D43 -3.10483 -0.00002 -0.00109 -0.00243 -0.00352 -3.10835 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007193 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-3.472289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470701 -3.509701 1.123086 2 6 0 2.413624 -4.884575 0.883203 3 6 0 3.590719 -5.591362 0.620278 4 6 0 4.818021 -4.929345 0.603303 5 6 0 4.881489 -3.551449 0.849856 6 6 0 3.698419 -2.845785 1.102009 7 6 0 6.190086 -2.837248 0.868365 8 6 0 7.341527 -3.317997 1.661279 9 8 0 7.309695 -3.489064 0.232222 10 6 0 8.393337 -2.387598 2.205317 11 1 0 1.559665 -2.952557 1.320976 12 1 0 1.458320 -5.400844 0.894658 13 1 0 3.551255 -6.658912 0.423865 14 1 0 5.735505 -5.465832 0.382976 15 1 0 3.739414 -1.774515 1.282462 16 1 0 6.135193 -1.763019 0.681398 17 1 0 7.194240 -4.248673 2.213839 18 1 0 8.165580 -2.120293 3.242367 19 1 0 9.376857 -2.868662 2.187315 20 1 0 8.445334 -1.472349 1.609106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396811 0.000000 3 C 2.416727 1.397938 0.000000 4 C 2.792038 2.421048 1.394570 0.000000 5 C 2.426582 2.805120 2.424879 1.401219 0.000000 6 C 1.395894 2.419760 2.789598 2.417320 1.400428 7 C 3.788259 4.295746 3.795181 2.515887 1.490923 8 C 4.904218 5.229130 4.507819 3.175506 2.600903 9 O 4.920359 5.132518 4.289642 2.901819 2.506302 10 C 6.124374 6.613611 5.986785 4.670098 3.940165 11 H 1.086073 2.157217 3.402859 3.878096 3.408099 12 H 2.157201 1.085942 2.158403 3.405112 3.891061 13 H 3.402064 2.157190 1.086186 2.151348 3.406952 14 H 3.877262 3.409250 2.161522 1.085422 2.147599 15 H 2.155436 3.404351 3.876715 3.402587 2.156149 16 H 4.083441 4.861576 4.597205 3.430256 2.190578 17 H 4.903840 5.002925 4.162645 2.950180 2.774057 18 H 6.233253 6.803815 6.312925 5.105054 4.307849 19 H 7.017016 7.365544 6.583927 5.247714 4.739550 20 H 6.331134 6.967909 6.442929 5.110759 4.195248 6 7 8 9 10 6 C 0.000000 7 C 2.502613 0.000000 8 C 3.715913 1.478394 0.000000 9 O 3.769835 1.443283 1.439612 0.000000 10 C 4.844531 2.616092 1.505962 2.506114 0.000000 11 H 2.152583 4.653918 5.803386 5.876740 6.913777 12 H 3.404315 5.381666 6.287932 6.191310 7.674108 13 H 3.875755 4.665418 5.201833 4.920420 6.698018 14 H 3.395788 2.711401 2.970953 2.531484 4.456514 15 H 1.087136 2.703086 3.937139 4.097511 4.783987 16 H 2.699475 1.091759 2.198492 2.135520 2.794931 17 H 3.927471 2.193341 1.092325 2.125357 2.213935 18 H 5.006296 3.170565 2.147881 3.415705 1.094896 19 H 5.781270 3.449076 2.149694 2.912120 1.095015 20 H 4.967563 2.738209 2.151169 2.693070 1.093551 11 12 13 14 15 11 H 0.000000 12 H 2.487193 0.000000 13 H 4.302128 2.486917 0.000000 14 H 4.963269 4.308173 2.489189 0.000000 15 H 2.478018 4.301633 4.962855 4.291768 0.000000 16 H 4.770694 5.928945 5.541916 3.736258 2.470055 17 H 5.850261 5.997375 4.720657 2.638454 4.350259 18 H 6.929828 7.826945 7.059391 5.027325 4.853013 19 H 7.865499 8.413450 7.170314 4.822901 5.813492 20 H 7.048863 8.047476 7.228917 4.979405 4.726911 16 17 18 19 20 16 H 0.000000 17 H 3.106193 0.000000 18 H 3.287655 2.555655 0.000000 19 H 3.741472 2.582432 1.772113 0.000000 20 H 2.506368 3.104660 1.779223 1.775317 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521366 1.137403 -0.078459 2 6 0 3.048313 -0.140792 -0.277525 3 6 0 2.205418 -1.254476 -0.218676 4 6 0 0.843196 -1.091306 0.031430 5 6 0 0.308426 0.189268 0.225243 6 6 0 1.158669 1.300967 0.176145 7 6 0 -1.151403 0.381056 0.459697 8 6 0 -2.178347 -0.222862 -0.415698 9 8 0 -1.910234 -0.769144 0.888975 10 6 0 -3.534270 0.399791 -0.619901 11 1 0 3.171205 2.006822 -0.115545 12 1 0 4.109173 -0.269165 -0.470832 13 1 0 2.611324 -2.251507 -0.363482 14 1 0 0.183534 -1.950821 0.096393 15 1 0 0.752174 2.296282 0.337310 16 1 0 -1.421808 1.308238 0.968768 17 1 0 -1.811370 -0.848294 -1.232605 18 1 0 -3.539616 1.011037 -1.528277 19 1 0 -4.299654 -0.375737 -0.728538 20 1 0 -3.801299 1.032018 0.231472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6988841 0.7554397 0.6780761 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1057390344 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0922774149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.521366 1.137403 -0.078459 2 C 2 1.9255 1.100 3.048313 -0.140792 -0.277525 3 C 3 1.9255 1.100 2.205418 -1.254476 -0.218676 4 C 4 1.9255 1.100 0.843196 -1.091306 0.031430 5 C 5 1.9255 1.100 0.308426 0.189268 0.225243 6 C 6 1.9255 1.100 1.158669 1.300967 0.176145 7 C 7 1.9255 1.100 -1.151403 0.381056 0.459697 8 C 8 1.9255 1.100 -2.178347 -0.222862 -0.415698 9 O 9 1.7500 1.100 -1.910234 -0.769144 0.888975 10 C 10 1.9255 1.100 -3.534270 0.399791 -0.619901 11 H 11 1.4430 1.100 3.171205 2.006822 -0.115545 12 H 12 1.4430 1.100 4.109173 -0.269165 -0.470832 13 H 13 1.4430 1.100 2.611324 -2.251507 -0.363482 14 H 14 1.4430 1.100 0.183534 -1.950821 0.096393 15 H 15 1.4430 1.100 0.752174 2.296282 0.337310 16 H 16 1.4430 1.100 -1.421808 1.308238 0.968768 17 H 17 1.4430 1.100 -1.811370 -0.848294 -1.232605 18 H 18 1.4430 1.100 -3.539616 1.011037 -1.528277 19 H 19 1.4430 1.100 -4.299654 -0.375737 -0.728538 20 H 20 1.4430 1.100 -3.801299 1.032018 0.231472 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 0.000011 -0.000023 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=208193185. Requested convergence on RMS density matrix=1.00D-08 within 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 1111 159. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 953 324. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201031731 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0096 D1PCM: C-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 0.000013234 0.000019610 0.000001990 2 6 0.000019113 -0.000021331 -0.000008473 3 6 -0.000022058 0.000004973 0.000007538 4 6 -0.000019563 -0.000000688 0.000003735 5 6 0.000054978 -0.000041452 -0.000004636 6 6 -0.000031558 0.000015428 0.000010266 7 6 -0.000051398 -0.000052852 -0.000060363 8 6 0.000129349 0.000086802 0.000141216 9 8 -0.000050969 0.000012137 -0.000056913 10 6 -0.000040416 -0.000054871 -0.000028053 11 1 -0.000004372 -0.000006973 -0.000001118 12 1 -0.000000558 -0.000002543 0.000005054 13 1 0.000001694 -0.000001257 -0.000001975 14 1 0.000009477 0.000011954 -0.000001461 15 1 -0.000002110 -0.000000590 -0.000007440 16 1 0.000010832 0.000007032 0.000020074 17 1 -0.000009913 0.000000337 -0.000034501 18 1 -0.000016527 0.000020099 -0.000002677 19 1 -0.000001640 0.000003921 0.000022446 20 1 0.000012401 0.000000265 -0.000004712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141216 RMS 0.000035793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062541 RMS 0.000015901 Search for a local minimum. Step number 11 out of a maximum of 108 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 6 7 8 9 10 11 DE= -5.62D-07 DEPred=-3.47D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.16D-02 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00295 0.01612 0.02003 0.02077 Eigenvalues --- 0.02106 0.02126 0.02158 0.02166 0.02196 Eigenvalues --- 0.02222 0.02403 0.02868 0.03494 0.05987 Eigenvalues --- 0.06023 0.12878 0.13958 0.14842 0.15905 Eigenvalues --- 0.15974 0.16001 0.16006 0.16019 0.16102 Eigenvalues --- 0.16233 0.16333 0.17263 0.21907 0.22057 Eigenvalues --- 0.22704 0.23353 0.25966 0.30959 0.31813 Eigenvalues --- 0.33898 0.34246 0.34269 0.34840 0.34993 Eigenvalues --- 0.35093 0.35167 0.35194 0.35203 0.35256 Eigenvalues --- 0.35350 0.36189 0.39070 0.41796 0.42157 Eigenvalues --- 0.45831 0.46164 0.46360 0.47136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.73585921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79812 -0.67899 -0.24202 0.11268 0.01020 Iteration 1 RMS(Cart)= 0.00185742 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63959 0.00001 -0.00004 0.00002 -0.00002 2.63957 R2 2.63786 -0.00001 0.00005 -0.00003 0.00002 2.63787 R3 2.05238 0.00000 0.00000 0.00001 0.00000 2.05239 R4 2.64172 -0.00002 0.00002 -0.00001 0.00001 2.64173 R5 2.05213 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63536 0.00001 -0.00001 -0.00001 -0.00002 2.63533 R7 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R8 2.64792 -0.00001 0.00008 -0.00007 0.00001 2.64793 R9 2.05115 0.00000 -0.00006 0.00006 0.00000 2.05114 R10 2.64642 0.00003 -0.00006 0.00010 0.00004 2.64646 R11 2.81744 -0.00001 -0.00001 -0.00012 -0.00012 2.81731 R12 2.05439 0.00000 0.00000 -0.00001 -0.00001 2.05438 R13 2.79376 0.00004 0.00000 0.00003 0.00003 2.79379 R14 2.72741 -0.00003 0.00035 -0.00011 0.00024 2.72765 R15 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06311 R16 2.72047 0.00006 -0.00012 0.00012 0.00001 2.72048 R17 2.84586 -0.00006 0.00010 -0.00017 -0.00006 2.84579 R18 2.06420 -0.00001 0.00003 -0.00003 0.00000 2.06419 R19 2.06905 0.00001 -0.00003 0.00004 0.00001 2.06906 R20 2.06928 0.00000 -0.00003 0.00000 -0.00003 2.06925 R21 2.06651 0.00000 -0.00001 0.00001 0.00000 2.06651 A1 2.09612 0.00000 0.00002 -0.00003 -0.00001 2.09611 A2 2.09665 -0.00001 -0.00001 0.00000 -0.00001 2.09663 A3 2.09040 0.00001 -0.00001 0.00004 0.00003 2.09043 A4 2.08926 0.00000 0.00003 0.00001 0.00003 2.08929 A5 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 A6 2.09711 0.00000 -0.00003 0.00001 -0.00002 2.09709 A7 2.09822 0.00000 0.00000 0.00001 0.00000 2.09822 A8 2.09478 0.00000 -0.00009 0.00004 -0.00005 2.09473 A9 2.09017 0.00000 0.00009 -0.00005 0.00004 2.09022 A10 2.09963 0.00000 -0.00006 0.00003 -0.00003 2.09960 A11 2.10800 0.00001 0.00017 0.00000 0.00017 2.10817 A12 2.07541 -0.00002 -0.00011 -0.00003 -0.00014 2.07527 A13 2.08165 -0.00001 0.00008 -0.00004 0.00004 2.08169 A14 2.10947 0.00004 0.00012 0.00000 0.00012 2.10959 A15 2.09193 -0.00003 -0.00020 0.00004 -0.00016 2.09177 A16 2.10142 0.00000 -0.00007 0.00004 -0.00003 2.10139 A17 2.09363 0.00000 0.00007 -0.00005 0.00002 2.09365 A18 2.08813 0.00000 0.00000 0.00001 0.00001 2.08814 A19 2.13470 0.00001 0.00017 -0.00011 0.00006 2.13476 A20 2.04773 0.00000 0.00017 0.00003 0.00020 2.04793 A21 2.00985 0.00001 0.00020 0.00003 0.00023 2.01008 A22 2.03865 -0.00003 -0.00019 -0.00018 -0.00037 2.03828 A23 1.99094 0.00000 -0.00048 0.00029 -0.00019 1.99075 A24 2.13746 0.00004 0.00008 -0.00007 0.00001 2.13747 A25 2.03013 -0.00004 -0.00014 -0.00012 -0.00026 2.02987 A26 2.03472 0.00003 0.00029 0.00015 0.00044 2.03516 A27 1.98005 -0.00002 -0.00022 0.00010 -0.00012 1.97993 A28 2.02396 0.00000 -0.00006 0.00005 -0.00001 2.02396 A29 1.92593 -0.00001 -0.00024 0.00003 -0.00021 1.92572 A30 1.92832 0.00001 0.00016 0.00007 0.00023 1.92855 A31 1.93192 0.00001 -0.00026 0.00010 -0.00017 1.93176 A32 1.88564 0.00000 0.00014 -0.00007 0.00007 1.88571 A33 1.89860 0.00000 0.00011 -0.00011 0.00000 1.89860 A34 1.89233 -0.00001 0.00011 -0.00003 0.00008 1.89241 D1 -0.00159 0.00000 -0.00020 0.00013 -0.00006 -0.00165 D2 -3.13638 0.00000 -0.00008 -0.00003 -0.00012 -3.13650 D3 3.13387 0.00000 -0.00014 0.00011 -0.00004 3.13383 D4 -0.00092 0.00000 -0.00003 -0.00006 -0.00010 -0.00102 D5 -0.00751 0.00000 -0.00012 0.00010 -0.00002 -0.00753 D6 3.13447 0.00000 -0.00021 0.00007 -0.00014 3.13434 D7 3.14019 0.00000 -0.00017 0.00013 -0.00004 3.14015 D8 -0.00101 0.00000 -0.00026 0.00010 -0.00016 -0.00117 D9 0.00516 0.00000 0.00026 -0.00016 0.00009 0.00526 D10 -3.13162 0.00000 0.00007 0.00001 0.00009 -3.13153 D11 3.13995 0.00000 0.00015 0.00001 0.00015 3.14010 D12 0.00317 0.00000 -0.00004 0.00018 0.00015 0.00331 D13 0.00035 0.00000 0.00000 -0.00004 -0.00004 0.00030 D14 -3.12268 0.00000 0.00001 0.00002 0.00003 -3.12265 D15 3.13714 0.00000 0.00018 -0.00022 -0.00004 3.13710 D16 0.01411 0.00000 0.00019 -0.00015 0.00004 0.01415 D17 -0.00934 0.00000 -0.00031 0.00027 -0.00004 -0.00938 D18 3.11480 0.00000 -0.00013 -0.00006 -0.00019 3.11461 D19 3.11403 0.00000 -0.00032 0.00021 -0.00011 3.11393 D20 -0.04501 0.00000 -0.00014 -0.00012 -0.00026 -0.04527 D21 0.01292 0.00000 0.00037 -0.00030 0.00007 0.01299 D22 -3.12906 0.00000 0.00046 -0.00027 0.00019 -3.12888 D23 -3.11140 0.00000 0.00019 0.00003 0.00022 -3.11118 D24 0.02980 0.00000 0.00028 0.00006 0.00034 0.03014 D25 -0.87630 -0.00002 -0.00087 -0.00019 -0.00106 -0.87736 D26 0.32769 0.00001 -0.00088 -0.00013 -0.00100 0.32669 D27 2.74640 0.00001 -0.00122 0.00045 -0.00077 2.74563 D28 2.24774 -0.00002 -0.00068 -0.00053 -0.00121 2.24652 D29 -2.83146 0.00001 -0.00069 -0.00047 -0.00116 -2.83261 D30 -0.41274 0.00001 -0.00103 0.00011 -0.00092 -0.41367 D31 -2.64379 0.00001 0.00050 0.00030 0.00080 -2.64300 D32 0.03241 0.00002 0.00022 -0.00003 0.00019 0.03259 D33 0.00929 -0.00001 0.00096 -0.00029 0.00066 0.00996 D34 2.68549 0.00000 0.00067 -0.00062 0.00005 2.68555 D35 1.67202 -0.00001 -0.00321 -0.00178 -0.00499 1.66703 D36 -2.52700 -0.00001 -0.00309 -0.00180 -0.00488 -2.53189 D37 -0.43063 -0.00001 -0.00302 -0.00173 -0.00475 -0.43538 D38 2.87576 -0.00002 -0.00283 -0.00182 -0.00466 2.87110 D39 -1.32327 -0.00002 -0.00272 -0.00184 -0.00456 -1.32782 D40 0.77311 -0.00002 -0.00265 -0.00177 -0.00442 0.76869 D41 -1.00570 -0.00001 -0.00290 -0.00141 -0.00432 -1.01002 D42 1.07846 -0.00001 -0.00279 -0.00143 -0.00422 1.07425 D43 -3.10835 0.00000 -0.00272 -0.00136 -0.00408 -3.11243 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009680 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.588423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471082 -3.509812 1.124223 2 6 0 2.413733 -4.884545 0.883670 3 6 0 3.590572 -5.591325 0.619550 4 6 0 4.817937 -4.929463 0.602160 5 6 0 4.881695 -3.551708 0.849442 6 6 0 3.698861 -2.846005 1.102700 7 6 0 6.190253 -2.837569 0.867797 8 6 0 7.341677 -3.317992 1.660965 9 8 0 7.310146 -3.489457 0.231945 10 6 0 8.392885 -2.387281 2.205539 11 1 0 1.560213 -2.952707 1.323002 12 1 0 1.458396 -5.400746 0.895580 13 1 0 3.550793 -6.658753 0.422539 14 1 0 5.735299 -5.465771 0.380903 15 1 0 3.740088 -1.774815 1.283548 16 1 0 6.135621 -1.763351 0.680730 17 1 0 7.194179 -4.248566 2.213636 18 1 0 8.161789 -2.116432 3.240933 19 1 0 9.375909 -2.869483 2.192437 20 1 0 8.447854 -1.474000 1.606581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396799 0.000000 3 C 2.416744 1.397944 0.000000 4 C 2.792076 2.421046 1.394557 0.000000 5 C 2.426585 2.805078 2.424848 1.401222 0.000000 6 C 1.395903 2.419747 2.789614 2.417368 1.400447 7 C 3.788126 4.295633 3.795147 2.515916 1.490857 8 C 4.903834 5.229045 4.508146 3.176031 2.600905 9 O 4.920682 5.132823 4.289909 2.902031 2.506502 10 C 6.123486 6.613163 5.986942 4.670522 3.939968 11 H 1.086076 2.157199 3.402868 3.878136 3.408123 12 H 2.157184 1.085944 2.158399 3.405102 3.891021 13 H 3.402054 2.157165 1.086185 2.151363 3.406945 14 H 3.877295 3.409311 2.161614 1.085419 2.147512 15 H 2.155453 3.404342 3.876725 3.402624 2.156168 16 H 4.083584 4.861634 4.597217 3.430266 2.190665 17 H 4.903084 5.002594 4.162944 2.950764 2.773846 18 H 6.229456 6.801418 6.312096 5.104666 4.305609 19 H 7.016248 7.365137 6.584263 5.248582 4.739940 20 H 6.332378 6.968862 6.443585 5.111300 4.196144 6 7 8 9 10 6 C 0.000000 7 C 2.502456 0.000000 8 C 3.715447 1.478412 0.000000 9 O 3.770096 1.443408 1.439616 0.000000 10 C 4.843609 2.616086 1.505929 2.506430 0.000000 11 H 2.152610 4.653787 5.802842 5.877094 6.912596 12 H 3.404304 5.381553 6.287820 6.191641 7.673598 13 H 3.875770 4.665452 5.202421 4.920721 6.698539 14 H 3.395769 2.711363 2.971862 2.531432 4.457484 15 H 1.087131 2.702887 3.936405 4.097704 4.782646 16 H 2.699629 1.091752 2.198259 2.135499 2.794562 17 H 3.926654 2.193186 1.092322 2.125275 2.213898 18 H 5.002204 3.168402 2.147703 3.415333 1.094900 19 H 5.780740 3.450231 2.149819 2.914665 1.095000 20 H 4.968826 2.738958 2.151021 2.691853 1.093551 11 12 13 14 15 11 H 0.000000 12 H 2.487158 0.000000 13 H 4.302095 2.486861 0.000000 14 H 4.963304 4.308250 2.489379 0.000000 15 H 2.478072 4.301629 4.962864 4.291712 0.000000 16 H 4.770894 5.929016 5.541927 3.736049 2.470242 17 H 5.849278 5.997000 4.721366 2.639854 4.349167 18 H 6.925216 7.824505 7.059554 5.028488 4.847628 19 H 7.864346 8.412856 7.170989 4.824563 5.812646 20 H 7.050290 8.048440 7.229442 4.979405 4.728414 16 17 18 19 20 16 H 0.000000 17 H 3.105904 0.000000 18 H 3.284001 2.556873 0.000000 19 H 3.742760 2.581136 1.772150 0.000000 20 H 2.507458 3.104582 1.779230 1.775355 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520900 1.137839 -0.078201 2 6 0 3.048229 -0.140089 -0.277872 3 6 0 2.205780 -1.254125 -0.219125 4 6 0 0.843571 -1.091566 0.031376 5 6 0 0.308395 0.188758 0.225740 6 6 0 1.158206 1.300821 0.176840 7 6 0 -1.151389 0.380139 0.460388 8 6 0 -2.178344 -0.222557 -0.415868 9 8 0 -1.910478 -0.770628 0.888110 10 6 0 -3.533887 0.400874 -0.619973 11 1 0 3.170437 2.007492 -0.115179 12 1 0 4.109065 -0.268003 -0.471628 13 1 0 2.612086 -2.250934 -0.364330 14 1 0 0.184125 -1.951245 0.096323 15 1 0 0.751400 2.295905 0.338607 16 1 0 -1.422119 1.306648 0.970493 17 1 0 -1.811109 -0.846924 -1.233469 18 1 0 -3.536982 1.016917 -1.525118 19 1 0 -4.299015 -0.374037 -0.734506 20 1 0 -3.802829 1.028635 0.234100 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6979192 0.7554965 0.6780961 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1031400591 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0896781144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.520900 1.137839 -0.078201 2 C 2 1.9255 1.100 3.048229 -0.140089 -0.277872 3 C 3 1.9255 1.100 2.205780 -1.254125 -0.219125 4 C 4 1.9255 1.100 0.843571 -1.091566 0.031376 5 C 5 1.9255 1.100 0.308395 0.188758 0.225740 6 C 6 1.9255 1.100 1.158206 1.300821 0.176840 7 C 7 1.9255 1.100 -1.151389 0.380139 0.460388 8 C 8 1.9255 1.100 -2.178344 -0.222557 -0.415868 9 O 9 1.7500 1.100 -1.910478 -0.770628 0.888110 10 C 10 1.9255 1.100 -3.533887 0.400874 -0.619973 11 H 11 1.4430 1.100 3.170437 2.007492 -0.115179 12 H 12 1.4430 1.100 4.109065 -0.268003 -0.471628 13 H 13 1.4430 1.100 2.612086 -2.250934 -0.364330 14 H 14 1.4430 1.100 0.184125 -1.951245 0.096323 15 H 15 1.4430 1.100 0.751400 2.295905 0.338607 16 H 16 1.4430 1.100 -1.422119 1.306648 0.970493 17 H 17 1.4430 1.100 -1.811109 -0.846924 -1.233469 18 H 18 1.4430 1.100 -3.536982 1.016917 -1.525118 19 H 19 1.4430 1.100 -4.299015 -0.374037 -0.734506 20 H 20 1.4430 1.100 -3.802829 1.028635 0.234100 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 0.000025 -0.000036 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=208189745. Requested convergence on RMS density matrix=1.00D-08 within 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= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1623 701. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 944 377. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032111 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0096 D1PCM: C-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 0.000022772 0.000032214 0.000004549 2 6 0.000018791 -0.000036790 -0.000007019 3 6 -0.000035300 -0.000001871 0.000007913 4 6 0.000001564 0.000028902 0.000001182 5 6 0.000024442 -0.000029363 0.000001708 6 6 -0.000038746 -0.000003589 -0.000003940 7 6 0.000075156 -0.000032807 -0.000070925 8 6 0.000067815 0.000030437 0.000141219 9 8 -0.000086840 0.000032759 -0.000030283 10 6 -0.000046997 -0.000043784 -0.000043487 11 1 -0.000001735 -0.000005500 -0.000001713 12 1 0.000000162 -0.000001638 0.000000109 13 1 0.000006503 -0.000002143 -0.000001112 14 1 0.000005140 -0.000002039 0.000004139 15 1 -0.000001575 0.000000273 0.000000179 16 1 -0.000018101 0.000007266 0.000000758 17 1 -0.000001093 -0.000000019 -0.000023466 18 1 -0.000000847 0.000015089 0.000004834 19 1 0.000003217 0.000007001 0.000012943 20 1 0.000005675 0.000005603 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141219 RMS 0.000032369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066700 RMS 0.000013895 Search for a local minimum. Step number 12 out of a maximum of 108 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 6 7 8 9 10 11 12 DE= -3.80D-07 DEPred=-2.59D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.40D-02 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00295 0.01624 0.02007 0.02079 Eigenvalues --- 0.02109 0.02125 0.02158 0.02164 0.02206 Eigenvalues --- 0.02220 0.02419 0.02856 0.03398 0.05965 Eigenvalues --- 0.06019 0.11862 0.14421 0.14994 0.15762 Eigenvalues --- 0.15971 0.16000 0.16004 0.16026 0.16074 Eigenvalues --- 0.16270 0.16300 0.17209 0.21799 0.22067 Eigenvalues --- 0.22424 0.23352 0.25472 0.30389 0.31854 Eigenvalues --- 0.33693 0.34201 0.34259 0.34491 0.34978 Eigenvalues --- 0.35097 0.35188 0.35193 0.35221 0.35308 Eigenvalues --- 0.35426 0.36185 0.39028 0.41761 0.42158 Eigenvalues --- 0.45667 0.46173 0.46398 0.47158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.80879765D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54113 -0.72267 0.01476 0.21167 -0.04489 Iteration 1 RMS(Cart)= 0.00059758 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 0.00002 0.00002 0.00004 0.00006 2.63963 R2 2.63787 -0.00002 -0.00003 -0.00003 -0.00005 2.63782 R3 2.05239 0.00000 0.00001 -0.00001 0.00000 2.05238 R4 2.64173 -0.00002 -0.00002 -0.00004 -0.00006 2.64167 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63533 0.00002 0.00000 0.00004 0.00004 2.63537 R7 2.05259 0.00000 0.00000 0.00001 0.00000 2.05259 R8 2.64793 -0.00002 -0.00005 0.00001 -0.00004 2.64788 R9 2.05114 0.00000 0.00002 -0.00001 0.00001 2.05116 R10 2.64646 0.00002 0.00008 -0.00002 0.00006 2.64653 R11 2.81731 0.00001 -0.00008 0.00007 -0.00001 2.81730 R12 2.05438 0.00000 -0.00001 0.00001 0.00000 2.05438 R13 2.79379 0.00003 0.00012 0.00001 0.00013 2.79392 R14 2.72765 -0.00007 -0.00013 -0.00016 -0.00028 2.72736 R15 2.06311 0.00001 0.00001 0.00002 0.00003 2.06314 R16 2.72048 0.00005 0.00017 0.00009 0.00025 2.72073 R17 2.84579 -0.00005 -0.00017 -0.00004 -0.00020 2.84559 R18 2.06419 -0.00001 -0.00003 -0.00001 -0.00004 2.06415 R19 2.06906 0.00001 0.00002 0.00001 0.00003 2.06909 R20 2.06925 0.00000 -0.00001 0.00001 0.00000 2.06925 R21 2.06651 0.00000 0.00001 0.00000 0.00000 2.06652 A1 2.09611 0.00000 -0.00002 0.00003 0.00001 2.09612 A2 2.09663 0.00000 -0.00002 -0.00002 -0.00004 2.09659 A3 2.09043 0.00000 0.00004 -0.00002 0.00002 2.09045 A4 2.08929 0.00000 0.00002 -0.00002 0.00000 2.08929 A5 2.09679 0.00000 -0.00003 0.00001 -0.00001 2.09677 A6 2.09709 0.00000 0.00001 0.00000 0.00001 2.09710 A7 2.09822 0.00000 0.00001 -0.00002 -0.00002 2.09821 A8 2.09473 0.00001 0.00001 0.00002 0.00003 2.09476 A9 2.09022 0.00000 -0.00002 0.00000 -0.00001 2.09021 A10 2.09960 0.00001 0.00000 0.00003 0.00003 2.09963 A11 2.10817 0.00000 0.00007 -0.00005 0.00002 2.10819 A12 2.07527 0.00000 -0.00008 0.00002 -0.00005 2.07521 A13 2.08169 -0.00001 0.00000 -0.00002 -0.00002 2.08167 A14 2.10959 0.00001 0.00006 0.00000 0.00006 2.10965 A15 2.09177 0.00000 -0.00006 0.00003 -0.00003 2.09174 A16 2.10139 0.00000 0.00000 -0.00001 -0.00001 2.10138 A17 2.09365 0.00000 -0.00001 0.00002 0.00001 2.09366 A18 2.08814 0.00000 0.00001 -0.00001 0.00000 2.08814 A19 2.13476 -0.00001 -0.00004 -0.00001 -0.00006 2.13470 A20 2.04793 -0.00002 0.00010 -0.00003 0.00008 2.04801 A21 2.01008 -0.00001 0.00003 -0.00009 -0.00006 2.01002 A22 2.03828 0.00001 -0.00012 0.00013 0.00001 2.03829 A23 1.99075 0.00001 0.00003 -0.00001 0.00002 1.99077 A24 2.13747 0.00002 0.00005 -0.00001 0.00004 2.13752 A25 2.02987 -0.00001 -0.00012 0.00001 -0.00010 2.02977 A26 2.03516 0.00003 0.00016 -0.00003 0.00013 2.03529 A27 1.97993 -0.00001 -0.00015 -0.00007 -0.00022 1.97971 A28 2.02396 0.00000 0.00007 0.00008 0.00015 2.02410 A29 1.92572 0.00001 -0.00005 0.00001 -0.00004 1.92568 A30 1.92855 0.00001 0.00008 0.00009 0.00017 1.92873 A31 1.93176 0.00001 0.00006 -0.00003 0.00002 1.93178 A32 1.88571 -0.00001 -0.00002 -0.00004 -0.00006 1.88564 A33 1.89860 -0.00001 -0.00006 -0.00003 -0.00010 1.89850 A34 1.89241 -0.00001 0.00000 0.00000 0.00000 1.89240 D1 -0.00165 0.00000 0.00009 -0.00012 -0.00003 -0.00169 D2 -3.13650 0.00000 -0.00005 0.00007 0.00002 -3.13648 D3 3.13383 0.00000 0.00005 -0.00010 -0.00005 3.13378 D4 -0.00102 0.00000 -0.00009 0.00010 0.00000 -0.00101 D5 -0.00753 0.00000 0.00001 -0.00008 -0.00007 -0.00760 D6 3.13434 0.00000 -0.00007 0.00006 -0.00001 3.13433 D7 3.14015 0.00000 0.00005 -0.00011 -0.00006 3.14009 D8 -0.00117 0.00000 -0.00003 0.00003 0.00000 -0.00116 D9 0.00526 0.00000 -0.00008 0.00015 0.00006 0.00532 D10 -3.13153 0.00000 0.00002 0.00005 0.00007 -3.13146 D11 3.14010 0.00000 0.00006 -0.00005 0.00001 3.14011 D12 0.00331 0.00000 0.00017 -0.00014 0.00002 0.00334 D13 0.00030 0.00000 -0.00003 0.00004 0.00001 0.00031 D14 -3.12265 0.00000 0.00002 -0.00010 -0.00007 -3.12272 D15 3.13710 0.00000 -0.00014 0.00013 0.00000 3.13710 D16 0.01415 0.00000 -0.00008 -0.00001 -0.00009 0.01406 D17 -0.00938 0.00000 0.00014 -0.00024 -0.00011 -0.00948 D18 3.11461 0.00000 -0.00011 0.00008 -0.00003 3.11458 D19 3.11393 0.00000 0.00008 -0.00011 -0.00003 3.11390 D20 -0.04527 0.00000 -0.00016 0.00021 0.00005 -0.04522 D21 0.01299 0.00000 -0.00013 0.00027 0.00014 0.01313 D22 -3.12888 0.00000 -0.00004 0.00012 0.00008 -3.12880 D23 -3.11118 0.00000 0.00011 -0.00005 0.00006 -3.11111 D24 0.03014 0.00000 0.00020 -0.00019 0.00000 0.03014 D25 -0.87736 -0.00001 -0.00062 0.00035 -0.00027 -0.87763 D26 0.32669 0.00001 -0.00050 0.00041 -0.00009 0.32660 D27 2.74563 0.00000 -0.00027 0.00024 -0.00003 2.74560 D28 2.24652 -0.00001 -0.00086 0.00067 -0.00019 2.24633 D29 -2.83261 0.00001 -0.00074 0.00073 -0.00001 -2.83262 D30 -0.41367 0.00000 -0.00052 0.00056 0.00005 -0.41362 D31 -2.64300 0.00000 0.00031 -0.00008 0.00023 -2.64276 D32 0.03259 0.00002 0.00035 0.00013 0.00047 0.03307 D33 0.00996 -0.00001 0.00000 -0.00003 -0.00003 0.00993 D34 2.68555 0.00000 0.00004 0.00018 0.00021 2.68576 D35 1.66703 0.00001 -0.00125 -0.00046 -0.00171 1.66532 D36 -2.53189 0.00001 -0.00126 -0.00045 -0.00171 -2.53360 D37 -0.43538 0.00001 -0.00118 -0.00041 -0.00158 -0.43696 D38 2.87110 -0.00002 -0.00129 -0.00059 -0.00188 2.86922 D39 -1.32782 -0.00002 -0.00130 -0.00057 -0.00187 -1.32970 D40 0.76869 -0.00002 -0.00122 -0.00053 -0.00175 0.76694 D41 -1.01002 0.00000 -0.00124 -0.00065 -0.00189 -1.01191 D42 1.07425 0.00000 -0.00125 -0.00063 -0.00189 1.07236 D43 -3.11243 0.00000 -0.00116 -0.00060 -0.00176 -3.11419 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003377 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-5.940742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471187 -3.509842 1.124509 2 6 0 2.413791 -4.884588 0.883857 3 6 0 3.590549 -5.591325 0.619433 4 6 0 4.817922 -4.929437 0.601904 5 6 0 4.881758 -3.551738 0.849356 6 6 0 3.698929 -2.846031 1.102811 7 6 0 6.190295 -2.837567 0.867613 8 6 0 7.341757 -3.317973 1.660866 9 8 0 7.310084 -3.489232 0.231688 10 6 0 8.392779 -2.387325 2.205612 11 1 0 1.560334 -2.952783 1.323483 12 1 0 1.458446 -5.400774 0.895893 13 1 0 3.550758 -6.658727 0.422276 14 1 0 5.735276 -5.465703 0.380477 15 1 0 3.740187 -1.774851 1.283724 16 1 0 6.135543 -1.763320 0.680666 17 1 0 7.194283 -4.248733 2.213193 18 1 0 8.160606 -2.115260 3.240462 19 1 0 9.375630 -2.869923 2.194224 20 1 0 8.448866 -1.474648 1.605833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396830 0.000000 3 C 2.416743 1.397912 0.000000 4 C 2.792048 2.421024 1.394579 0.000000 5 C 2.426585 2.805092 2.424871 1.401200 0.000000 6 C 1.395875 2.419759 2.789631 2.417361 1.400481 7 C 3.788101 4.295642 3.795189 2.515934 1.490853 8 C 4.903769 5.229041 4.508245 3.176154 2.600921 9 O 4.920618 5.132838 4.289998 2.902089 2.506430 10 C 6.123241 6.612991 5.986902 4.670525 3.939868 11 H 1.086075 2.157204 3.402846 3.878108 3.408138 12 H 2.157205 1.085945 2.158380 3.405095 3.891036 13 H 3.402070 2.157156 1.086186 2.151375 3.406954 14 H 3.877274 3.409303 2.161651 1.085426 2.147464 15 H 2.155436 3.404362 3.876745 3.402617 2.156197 16 H 4.083484 4.861588 4.597213 3.430251 2.190633 17 H 4.902941 5.002454 4.162875 2.950711 2.773739 18 H 6.228291 6.800636 6.311755 5.104421 4.304847 19 H 7.016062 7.364994 6.584312 5.248788 4.740088 20 H 6.332957 6.969295 6.443855 5.111477 4.196526 6 7 8 9 10 6 C 0.000000 7 C 2.502457 0.000000 8 C 3.715421 1.478481 0.000000 9 O 3.770014 1.443259 1.439750 0.000000 10 C 4.843429 2.616084 1.505822 2.506551 0.000000 11 H 2.152599 4.653776 5.802762 5.877025 6.912322 12 H 3.404305 5.381563 6.287813 6.191674 7.673409 13 H 3.875788 4.665484 5.202539 4.920829 6.698532 14 H 3.395756 2.711355 2.972023 2.531521 4.457561 15 H 1.087133 2.702876 3.936340 4.097566 4.782427 16 H 2.699547 1.091766 2.198338 2.135392 2.794629 17 H 3.926579 2.193164 1.092304 2.125232 2.213886 18 H 5.001014 3.167691 2.147593 3.415246 1.094915 19 H 5.780717 3.450697 2.149851 2.915745 1.095002 20 H 4.969470 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.487141 0.000000 13 H 4.302090 2.486872 0.000000 14 H 4.963282 4.308264 2.489411 0.000000 15 H 2.478077 4.301636 4.962884 4.291693 0.000000 16 H 4.770805 5.928965 5.541921 3.736036 2.470130 17 H 5.849141 5.996857 4.721306 2.639804 4.349113 18 H 6.923861 7.823717 7.059459 5.028639 4.846112 19 H 7.864090 8.412649 7.171051 4.824928 5.812608 20 H 7.050992 8.048879 7.229588 4.979317 4.729222 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.282879 2.557493 0.000000 19 H 3.743474 2.580649 1.772122 0.000000 20 H 2.508133 3.104580 1.779182 1.775356 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520770 1.137918 -0.078202 2 6 0 3.048190 -0.139986 -0.278012 3 6 0 2.205859 -1.254067 -0.219209 4 6 0 0.843639 -1.091600 0.031413 5 6 0 0.308357 0.188648 0.225828 6 6 0 1.158119 1.300793 0.176987 7 6 0 -1.151417 0.379966 0.460562 8 6 0 -2.178381 -0.222553 -0.415921 9 8 0 -1.910466 -0.770682 0.888171 10 6 0 -3.533754 0.400952 -0.620143 11 1 0 3.170268 2.007598 -0.115189 12 1 0 4.109021 -0.267791 -0.471869 13 1 0 2.612209 -2.250855 -0.364446 14 1 0 0.184223 -1.951311 0.096345 15 1 0 0.751256 2.295838 0.338867 16 1 0 -1.422094 1.306474 0.970729 17 1 0 -1.811023 -0.847028 -1.233360 18 1 0 -3.536139 1.018475 -1.524299 19 1 0 -4.298795 -0.373759 -0.736609 20 1 0 -3.803489 1.027383 0.234659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555086 0.6781154 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036056309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0901437418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.520770 1.137918 -0.078202 2 C 2 1.9255 1.100 3.048190 -0.139986 -0.278012 3 C 3 1.9255 1.100 2.205859 -1.254067 -0.219209 4 C 4 1.9255 1.100 0.843639 -1.091600 0.031413 5 C 5 1.9255 1.100 0.308357 0.188648 0.225828 6 C 6 1.9255 1.100 1.158119 1.300793 0.176987 7 C 7 1.9255 1.100 -1.151417 0.379966 0.460562 8 C 8 1.9255 1.100 -2.178381 -0.222553 -0.415921 9 O 9 1.7500 1.100 -1.910466 -0.770682 0.888171 10 C 10 1.9255 1.100 -3.533754 0.400952 -0.620143 11 H 11 1.4430 1.100 3.170268 2.007598 -0.115189 12 H 12 1.4430 1.100 4.109021 -0.267791 -0.471869 13 H 13 1.4430 1.100 2.612209 -2.250855 -0.364446 14 H 14 1.4430 1.100 0.184223 -1.951311 0.096345 15 H 15 1.4430 1.100 0.751256 2.295838 0.338867 16 H 16 1.4430 1.100 -1.422094 1.306474 0.970729 17 H 17 1.4430 1.100 -1.811023 -0.847028 -1.233360 18 H 18 1.4430 1.100 -3.536139 1.018475 -1.524299 19 H 19 1.4430 1.100 -4.298795 -0.373759 -0.736609 20 H 20 1.4430 1.100 -3.803489 1.027383 0.234659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000006 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=208186307. Requested convergence on RMS density matrix=1.00D-08 within 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1607. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1622 701. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1607. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1592 1497. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032208 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0096 D1PCM: C-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 0.000006879 0.000009131 0.000000782 2 6 0.000004265 -0.000012590 -0.000005132 3 6 -0.000009982 -0.000003089 0.000003818 4 6 0.000011296 0.000016269 0.000004977 5 6 -0.000009580 -0.000009467 -0.000003074 6 6 -0.000012871 -0.000008701 0.000000405 7 6 0.000072919 -0.000010586 -0.000027495 8 6 -0.000001656 0.000001393 0.000040671 9 8 -0.000033650 0.000010594 -0.000009384 10 6 -0.000012058 -0.000004034 -0.000014543 11 1 -0.000001492 -0.000003353 -0.000001558 12 1 0.000000843 -0.000001271 0.000000613 13 1 0.000005756 -0.000001405 0.000000736 14 1 0.000000035 -0.000004634 0.000002365 15 1 -0.000001458 -0.000001031 0.000000510 16 1 -0.000017206 0.000004459 0.000005548 17 1 -0.000001631 0.000003138 -0.000005563 18 1 0.000001203 0.000007713 0.000002679 19 1 0.000000180 0.000004825 0.000004262 20 1 -0.000001793 0.000002640 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072919 RMS 0.000013816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026241 RMS 0.000005570 Search for a local minimum. Step number 13 out of a maximum of 108 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 6 7 8 9 10 11 12 13 DE= -9.71D-08 DEPred=-5.94D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 5.44D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00298 0.01629 0.02059 0.02089 Eigenvalues --- 0.02111 0.02130 0.02159 0.02163 0.02213 Eigenvalues --- 0.02228 0.02297 0.02879 0.03479 0.05943 Eigenvalues --- 0.06016 0.10666 0.13932 0.15045 0.15753 Eigenvalues --- 0.15974 0.16003 0.16003 0.16022 0.16122 Eigenvalues --- 0.16189 0.16370 0.17325 0.21935 0.22085 Eigenvalues --- 0.22507 0.23308 0.25449 0.26863 0.31855 Eigenvalues --- 0.33158 0.34172 0.34253 0.34387 0.35008 Eigenvalues --- 0.35121 0.35169 0.35193 0.35210 0.35335 Eigenvalues --- 0.35373 0.36222 0.39204 0.41777 0.42308 Eigenvalues --- 0.45033 0.46165 0.46388 0.46800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.41545657D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35765 -0.34170 -0.14355 0.14341 -0.01582 Iteration 1 RMS(Cart)= 0.00016344 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 0.00001 0.00003 0.00000 0.00002 2.63965 R2 2.63782 -0.00001 -0.00002 0.00000 -0.00003 2.63779 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R4 2.64167 0.00000 -0.00003 0.00001 -0.00002 2.64165 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63537 0.00001 0.00002 0.00001 0.00003 2.63540 R7 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R8 2.64788 -0.00001 -0.00002 -0.00001 -0.00003 2.64785 R9 2.05116 0.00000 0.00001 -0.00001 0.00000 2.05116 R10 2.64653 0.00001 0.00003 0.00000 0.00002 2.64655 R11 2.81730 0.00001 0.00000 0.00005 0.00005 2.81736 R12 2.05438 0.00000 0.00000 0.00000 0.00000 2.05439 R13 2.79392 -0.00001 0.00003 -0.00005 -0.00001 2.79391 R14 2.72736 -0.00003 -0.00014 -0.00003 -0.00017 2.72719 R15 2.06314 0.00000 0.00001 0.00001 0.00002 2.06316 R16 2.72073 0.00002 0.00012 0.00002 0.00014 2.72087 R17 2.84559 -0.00001 -0.00008 0.00002 -0.00007 2.84553 R18 2.06415 0.00000 -0.00002 0.00000 -0.00002 2.06414 R19 2.06909 0.00000 0.00001 0.00000 0.00002 2.06910 R20 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R21 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A1 2.09612 0.00000 0.00001 -0.00001 0.00000 2.09612 A2 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A3 2.09045 0.00000 0.00001 0.00001 0.00001 2.09046 A4 2.08929 0.00000 0.00000 0.00000 -0.00001 2.08928 A5 2.09677 0.00000 0.00000 -0.00001 -0.00002 2.09676 A6 2.09710 0.00000 0.00001 0.00002 0.00002 2.09713 A7 2.09821 0.00000 -0.00001 0.00001 0.00000 2.09821 A8 2.09476 0.00000 0.00002 0.00001 0.00003 2.09479 A9 2.09021 0.00000 -0.00001 -0.00002 -0.00003 2.09018 A10 2.09963 0.00000 0.00002 -0.00001 0.00001 2.09964 A11 2.10819 -0.00001 0.00000 -0.00003 -0.00003 2.10816 A12 2.07521 0.00000 -0.00001 0.00004 0.00002 2.07524 A13 2.08167 0.00000 -0.00001 0.00000 -0.00001 2.08165 A14 2.10965 -0.00001 0.00002 -0.00003 -0.00001 2.10963 A15 2.09174 0.00001 0.00000 0.00003 0.00003 2.09177 A16 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A17 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A18 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A19 2.13470 -0.00001 -0.00004 -0.00001 -0.00004 2.13466 A20 2.04801 -0.00001 0.00003 -0.00002 0.00001 2.04802 A21 2.01002 -0.00001 -0.00004 -0.00006 -0.00010 2.00992 A22 2.03829 0.00001 -0.00001 0.00003 0.00002 2.03831 A23 1.99077 0.00001 0.00007 0.00008 0.00015 1.99093 A24 2.13752 0.00000 0.00003 -0.00005 -0.00002 2.13749 A25 2.02977 0.00000 -0.00006 0.00004 -0.00002 2.02975 A26 2.03529 0.00001 0.00002 -0.00003 -0.00001 2.03528 A27 1.97971 0.00000 -0.00005 -0.00002 -0.00007 1.97963 A28 2.02410 0.00001 0.00007 0.00003 0.00010 2.02421 A29 1.92568 0.00001 0.00001 0.00002 0.00003 1.92571 A30 1.92873 0.00000 0.00005 0.00002 0.00006 1.92879 A31 1.93178 0.00000 0.00004 -0.00006 -0.00002 1.93176 A32 1.88564 0.00000 -0.00004 0.00000 -0.00004 1.88560 A33 1.89850 0.00000 -0.00005 0.00001 -0.00004 1.89847 A34 1.89240 0.00000 -0.00001 0.00001 0.00000 1.89240 D1 -0.00169 0.00000 -0.00002 0.00008 0.00006 -0.00163 D2 -3.13648 0.00000 0.00001 0.00000 0.00001 -3.13647 D3 3.13378 0.00000 -0.00002 0.00006 0.00004 3.13383 D4 -0.00101 0.00000 0.00001 -0.00002 -0.00001 -0.00102 D5 -0.00760 0.00000 -0.00002 0.00004 0.00002 -0.00758 D6 3.13433 0.00000 0.00002 -0.00002 0.00000 3.13432 D7 3.14009 0.00000 -0.00002 0.00006 0.00004 3.14013 D8 -0.00116 0.00000 0.00002 0.00000 0.00001 -0.00115 D9 0.00532 0.00000 0.00003 -0.00010 -0.00007 0.00525 D10 -3.13146 0.00000 0.00003 -0.00006 -0.00003 -3.13149 D11 3.14011 0.00000 -0.00001 -0.00001 -0.00002 3.14009 D12 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D13 0.00031 0.00000 0.00000 -0.00001 0.00000 0.00031 D14 -3.12272 0.00000 -0.00004 0.00005 0.00001 -3.12271 D15 3.13710 0.00000 0.00000 -0.00004 -0.00004 3.13706 D16 0.01406 0.00000 -0.00005 0.00002 -0.00003 0.01404 D17 -0.00948 0.00000 -0.00004 0.00012 0.00009 -0.00940 D18 3.11458 0.00000 0.00000 0.00008 0.00008 3.11465 D19 3.11390 0.00000 0.00000 0.00006 0.00007 3.11397 D20 -0.04522 0.00000 0.00004 0.00002 0.00006 -0.04516 D21 0.01313 0.00000 0.00004 -0.00014 -0.00009 0.01304 D22 -3.12880 0.00000 0.00001 -0.00008 -0.00007 -3.12887 D23 -3.11111 0.00000 0.00001 -0.00009 -0.00008 -3.11120 D24 0.03014 0.00000 -0.00003 -0.00003 -0.00006 0.03009 D25 -0.87763 0.00000 0.00005 -0.00014 -0.00009 -0.87771 D26 0.32660 0.00001 0.00014 -0.00012 0.00002 0.32662 D27 2.74560 0.00000 0.00025 -0.00008 0.00018 2.74578 D28 2.24633 0.00000 0.00009 -0.00019 -0.00010 2.24624 D29 -2.83262 0.00001 0.00018 -0.00017 0.00001 -2.83261 D30 -0.41362 0.00000 0.00029 -0.00012 0.00017 -0.41346 D31 -2.64276 0.00000 0.00005 -0.00003 0.00003 -2.64274 D32 0.03307 0.00001 0.00016 0.00004 0.00020 0.03326 D33 0.00993 -0.00001 -0.00016 -0.00011 -0.00027 0.00966 D34 2.68576 0.00000 -0.00006 -0.00004 -0.00010 2.68566 D35 1.66532 0.00000 -0.00026 -0.00014 -0.00040 1.66492 D36 -2.53360 0.00001 -0.00027 -0.00012 -0.00039 -2.53399 D37 -0.43696 0.00001 -0.00023 -0.00013 -0.00036 -0.43732 D38 2.86922 -0.00001 -0.00035 -0.00018 -0.00053 2.86869 D39 -1.32970 -0.00001 -0.00036 -0.00016 -0.00052 -1.33022 D40 0.76694 -0.00001 -0.00032 -0.00017 -0.00049 0.76645 D41 -1.01191 0.00000 -0.00033 -0.00021 -0.00054 -1.01245 D42 1.07236 0.00000 -0.00034 -0.00019 -0.00053 1.07183 D43 -3.11419 0.00000 -0.00030 -0.00020 -0.00050 -3.11469 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.277382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4785 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4433 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4398 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(10,19) 1.095 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.099 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.126 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.774 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7075 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1362 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2183 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0212 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7599 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3002 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.7904 -DE/DX = 0.0 ! ! A12 A(5,4,14) 118.901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2706 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8739 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.8479 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4003 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.9581 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.6416 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.3093 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3421 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.1655 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7853 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0629 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.4706 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2972 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.429 -DE/DX = 0.0 ! ! A28 A(10,8,17) 115.9725 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.3334 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.508 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6828 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0394 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.7763 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.4267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0966 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.7071 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.5526 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0579 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4355 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5837 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.9141 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.0667 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3047 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.4192 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.9151 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.1912 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0178 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.9189 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.7425 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.8058 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.5433 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.4521 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 178.4133 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -2.5912 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.7522 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -179.2669 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.2537 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 1.7271 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -50.2843 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 18.7129 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 157.3114 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 128.7055 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -162.2974 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -23.6989 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) -151.4192 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 1.8945 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) 0.5689 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) 153.8827 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 95.4156 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -145.1645 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) -25.0361 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 164.3942 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -76.1859 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) 43.9425 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -57.978 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 61.4418 -DE/DX = 0.0 ! ! D43 D(17,8,10,20) -178.4298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471187 -3.509842 1.124509 2 6 0 2.413791 -4.884588 0.883857 3 6 0 3.590549 -5.591325 0.619433 4 6 0 4.817922 -4.929437 0.601904 5 6 0 4.881758 -3.551738 0.849356 6 6 0 3.698929 -2.846031 1.102811 7 6 0 6.190295 -2.837567 0.867613 8 6 0 7.341757 -3.317973 1.660866 9 8 0 7.310084 -3.489232 0.231688 10 6 0 8.392779 -2.387325 2.205612 11 1 0 1.560334 -2.952783 1.323483 12 1 0 1.458446 -5.400774 0.895893 13 1 0 3.550758 -6.658727 0.422276 14 1 0 5.735276 -5.465703 0.380477 15 1 0 3.740187 -1.774851 1.283724 16 1 0 6.135543 -1.763320 0.680666 17 1 0 7.194283 -4.248733 2.213193 18 1 0 8.160606 -2.115260 3.240462 19 1 0 9.375630 -2.869923 2.194224 20 1 0 8.448866 -1.474648 1.605833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396830 0.000000 3 C 2.416743 1.397912 0.000000 4 C 2.792048 2.421024 1.394579 0.000000 5 C 2.426585 2.805092 2.424871 1.401200 0.000000 6 C 1.395875 2.419759 2.789631 2.417361 1.400481 7 C 3.788101 4.295642 3.795189 2.515934 1.490853 8 C 4.903769 5.229041 4.508245 3.176154 2.600921 9 O 4.920618 5.132838 4.289998 2.902089 2.506430 10 C 6.123241 6.612991 5.986902 4.670525 3.939868 11 H 1.086075 2.157204 3.402846 3.878108 3.408138 12 H 2.157205 1.085945 2.158380 3.405095 3.891036 13 H 3.402070 2.157156 1.086186 2.151375 3.406954 14 H 3.877274 3.409303 2.161651 1.085426 2.147464 15 H 2.155436 3.404362 3.876745 3.402617 2.156197 16 H 4.083484 4.861588 4.597213 3.430251 2.190633 17 H 4.902941 5.002454 4.162875 2.950711 2.773739 18 H 6.228291 6.800636 6.311755 5.104421 4.304847 19 H 7.016062 7.364994 6.584312 5.248788 4.740088 20 H 6.332957 6.969295 6.443855 5.111477 4.196526 6 7 8 9 10 6 C 0.000000 7 C 2.502457 0.000000 8 C 3.715421 1.478481 0.000000 9 O 3.770014 1.443259 1.439750 0.000000 10 C 4.843429 2.616084 1.505822 2.506551 0.000000 11 H 2.152599 4.653776 5.802762 5.877025 6.912322 12 H 3.404305 5.381563 6.287813 6.191674 7.673409 13 H 3.875788 4.665484 5.202539 4.920829 6.698532 14 H 3.395756 2.711355 2.972023 2.531521 4.457561 15 H 1.087133 2.702876 3.936340 4.097566 4.782427 16 H 2.699547 1.091766 2.198338 2.135392 2.794629 17 H 3.926579 2.193164 1.092304 2.125232 2.213886 18 H 5.001014 3.167691 2.147593 3.415246 1.094915 19 H 5.780717 3.450697 2.149851 2.915745 1.095002 20 H 4.969470 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.487141 0.000000 13 H 4.302090 2.486872 0.000000 14 H 4.963282 4.308264 2.489411 0.000000 15 H 2.478077 4.301636 4.962884 4.291693 0.000000 16 H 4.770805 5.928965 5.541921 3.736036 2.470130 17 H 5.849141 5.996857 4.721306 2.639804 4.349113 18 H 6.923861 7.823717 7.059459 5.028639 4.846112 19 H 7.864090 8.412649 7.171051 4.824928 5.812608 20 H 7.050992 8.048879 7.229588 4.979317 4.729222 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.282879 2.557493 0.000000 19 H 3.743474 2.580649 1.772122 0.000000 20 H 2.508133 3.104580 1.779182 1.775356 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520770 1.137918 -0.078202 2 6 0 3.048190 -0.139986 -0.278012 3 6 0 2.205859 -1.254067 -0.219209 4 6 0 0.843639 -1.091600 0.031413 5 6 0 0.308357 0.188648 0.225828 6 6 0 1.158119 1.300793 0.176987 7 6 0 -1.151417 0.379966 0.460562 8 6 0 -2.178381 -0.222553 -0.415921 9 8 0 -1.910466 -0.770682 0.888171 10 6 0 -3.533754 0.400952 -0.620143 11 1 0 3.170268 2.007598 -0.115189 12 1 0 4.109021 -0.267791 -0.471869 13 1 0 2.612209 -2.250855 -0.364446 14 1 0 0.184223 -1.951311 0.096345 15 1 0 0.751256 2.295838 0.338867 16 1 0 -1.422094 1.306474 0.970729 17 1 0 -1.811023 -0.847028 -1.233360 18 1 0 -3.536139 1.018475 -1.524299 19 1 0 -4.298795 -0.373759 -0.736609 20 1 0 -3.803489 1.027383 0.234659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555086 0.6781154 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16040 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19045 -10.18916 -10.18393 Alpha occ. eigenvalues -- -1.06971 -0.85537 -0.76283 -0.74639 -0.74408 Alpha occ. eigenvalues -- -0.66320 -0.60924 -0.60146 -0.57685 -0.52502 Alpha occ. eigenvalues -- -0.48209 -0.47516 -0.44886 -0.43742 -0.42213 Alpha occ. eigenvalues -- -0.41864 -0.40565 -0.38114 -0.37332 -0.36637 Alpha occ. eigenvalues -- -0.34573 -0.34045 -0.31239 -0.27448 -0.25274 Alpha occ. eigenvalues -- -0.23940 Alpha virt. eigenvalues -- -0.00968 -0.00389 0.09993 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11910 0.13157 0.15112 0.15644 0.16567 Alpha virt. eigenvalues -- 0.17231 0.17432 0.17830 0.19641 0.21637 Alpha virt. eigenvalues -- 0.24279 0.27305 0.29854 0.30373 0.32617 Alpha virt. eigenvalues -- 0.34949 0.36743 0.45078 0.50255 0.51442 Alpha virt. eigenvalues -- 0.52665 0.53751 0.54363 0.55607 0.56981 Alpha virt. eigenvalues -- 0.57966 0.59150 0.59550 0.59771 0.60133 Alpha virt. eigenvalues -- 0.61337 0.61877 0.62333 0.65398 0.65707 Alpha virt. eigenvalues -- 0.68624 0.71130 0.74356 0.76442 0.81381 Alpha virt. eigenvalues -- 0.81584 0.82106 0.82751 0.84077 0.85279 Alpha virt. eigenvalues -- 0.86914 0.87605 0.88876 0.89212 0.91491 Alpha virt. eigenvalues -- 0.93127 0.93564 0.95369 0.95988 0.98767 Alpha virt. eigenvalues -- 1.04549 1.06479 1.08816 1.09816 1.16082 Alpha virt. eigenvalues -- 1.16304 1.21195 1.25279 1.28383 1.30222 Alpha virt. eigenvalues -- 1.33940 1.38180 1.40200 1.40861 1.41522 Alpha virt. eigenvalues -- 1.43064 1.44742 1.45558 1.50501 1.54823 Alpha virt. eigenvalues -- 1.60077 1.64827 1.71250 1.73642 1.76504 Alpha virt. eigenvalues -- 1.79822 1.81924 1.85669 1.86859 1.88650 Alpha virt. eigenvalues -- 1.89273 1.92438 1.95496 1.96011 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00573 2.03963 2.04602 2.05160 Alpha virt. eigenvalues -- 2.07318 2.07977 2.10012 2.14944 2.16292 Alpha virt. eigenvalues -- 2.18065 2.21889 2.26106 2.29659 2.30057 Alpha virt. eigenvalues -- 2.31368 2.34662 2.36665 2.38098 2.38968 Alpha virt. eigenvalues -- 2.41080 2.42956 2.44225 2.44849 2.46269 Alpha virt. eigenvalues -- 2.49959 2.50782 2.54854 2.57249 2.59837 Alpha virt. eigenvalues -- 2.62323 2.64362 2.65634 2.67853 2.68272 Alpha virt. eigenvalues -- 2.74369 2.74647 2.76166 2.80695 2.82249 Alpha virt. eigenvalues -- 2.86235 2.89882 2.90549 2.97197 3.00855 Alpha virt. eigenvalues -- 3.05071 3.05744 3.19433 3.19563 3.23929 Alpha virt. eigenvalues -- 3.25088 3.32511 3.38859 3.42307 3.43691 Alpha virt. eigenvalues -- 3.44606 3.48523 3.51238 3.89529 3.90336 Alpha virt. eigenvalues -- 4.13125 4.15726 4.16764 4.31708 4.38991 Alpha virt. eigenvalues -- 4.43708 4.53893 4.61162 4.84269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843619 0.545129 -0.030561 -0.042926 -0.014360 0.506874 2 C 0.545129 4.826556 0.540974 -0.040729 -0.033641 -0.042535 3 C -0.030561 0.540974 4.848782 0.506494 -0.022617 -0.043989 4 C -0.042926 -0.040729 0.506494 4.951702 0.526258 -0.051877 5 C -0.014360 -0.033641 -0.022617 0.526258 4.740735 0.508241 6 C 0.506874 -0.042535 -0.043989 -0.051877 0.508241 4.962700 7 C 0.005896 0.000393 0.006247 -0.045839 0.347979 -0.050754 8 C -0.000160 0.000018 -0.000011 -0.008142 -0.029545 0.001922 9 O -0.000063 -0.000003 0.000572 -0.002358 -0.026608 0.002112 10 C -0.000001 0.000000 0.000005 0.000326 0.000881 0.000072 11 H 0.369456 -0.040593 0.004507 0.000815 0.003228 -0.036241 12 H -0.040804 0.372269 -0.040944 0.004608 0.000625 0.004753 13 H 0.004396 -0.040937 0.370490 -0.038016 0.003542 0.000944 14 H 0.000129 0.004596 -0.040934 0.363851 -0.040898 0.006940 15 H -0.042492 0.004717 0.000323 0.005826 -0.047820 0.371927 16 H 0.000006 0.000005 -0.000118 0.005847 -0.047134 -0.005293 17 H 0.000003 -0.000004 -0.000334 0.004160 0.000110 -0.000328 18 H 0.000000 0.000000 0.000000 -0.000010 0.000189 -0.000011 19 H 0.000000 0.000000 0.000000 -0.000006 -0.000123 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000316 -0.000009 7 8 9 10 11 12 1 C 0.005896 -0.000160 -0.000063 -0.000001 0.369456 -0.040804 2 C 0.000393 0.000018 -0.000003 0.000000 -0.040593 0.372269 3 C 0.006247 -0.000011 0.000572 0.000005 0.004507 -0.040944 4 C -0.045839 -0.008142 -0.002358 0.000326 0.000815 0.004608 5 C 0.347979 -0.029545 -0.026608 0.000881 0.003228 0.000625 6 C -0.050754 0.001922 0.002112 0.000072 -0.036241 0.004753 7 C 4.961476 0.307113 0.114810 -0.026925 -0.000163 0.000006 8 C 0.307113 4.810050 0.153725 0.371217 0.000001 0.000000 9 O 0.114810 0.153725 8.331535 -0.031549 0.000000 0.000000 10 C -0.026925 0.371217 -0.031549 4.948674 0.000000 0.000000 11 H -0.000163 0.000001 0.000000 0.000000 0.610473 -0.005791 12 H 0.000006 0.000000 0.000000 0.000000 -0.005791 0.612995 13 H -0.000184 0.000002 0.000002 0.000000 -0.000182 -0.005806 14 H -0.016027 0.001454 0.014126 0.000073 0.000016 -0.000162 15 H -0.008284 0.000197 0.000029 0.000009 -0.005661 -0.000173 16 H 0.379436 -0.031264 -0.030160 -0.001398 -0.000004 0.000000 17 H -0.026926 0.378964 -0.033867 -0.051176 0.000000 0.000000 18 H -0.002645 -0.026553 0.003154 0.365812 0.000000 0.000000 19 H 0.003792 -0.027572 -0.002021 0.377405 0.000000 0.000000 20 H -0.004583 -0.032259 0.001007 0.381709 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004396 0.000129 -0.042492 0.000006 0.000003 0.000000 2 C -0.040937 0.004596 0.004717 0.000005 -0.000004 0.000000 3 C 0.370490 -0.040934 0.000323 -0.000118 -0.000334 0.000000 4 C -0.038016 0.363851 0.005826 0.005847 0.004160 -0.000010 5 C 0.003542 -0.040898 -0.047820 -0.047134 0.000110 0.000189 6 C 0.000944 0.006940 0.371927 -0.005293 -0.000328 -0.000011 7 C -0.000184 -0.016027 -0.008284 0.379436 -0.026926 -0.002645 8 C 0.000002 0.001454 0.000197 -0.031264 0.378964 -0.026553 9 O 0.000002 0.014126 0.000029 -0.030160 -0.033867 0.003154 10 C 0.000000 0.000073 0.000009 -0.001398 -0.051176 0.365812 11 H -0.000182 0.000016 -0.005661 -0.000004 0.000000 0.000000 12 H -0.005806 -0.000162 -0.000173 0.000000 0.000000 0.000000 13 H 0.611179 -0.005253 0.000017 0.000002 0.000001 0.000000 14 H -0.005253 0.608259 -0.000150 0.000300 -0.000704 -0.000008 15 H 0.000017 -0.000150 0.619273 0.005754 -0.000010 -0.000004 16 H 0.000002 0.000300 0.005754 0.609622 0.002124 -0.000077 17 H 0.000001 -0.000704 -0.000010 0.002124 0.614635 0.001536 18 H 0.000000 -0.000008 -0.000004 -0.000077 0.001536 0.590957 19 H 0.000000 0.000008 0.000000 0.000062 -0.003224 -0.030501 20 H 0.000000 -0.000002 -0.000001 0.002559 0.004809 -0.025136 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000006 -0.000003 5 C -0.000123 0.000316 6 C 0.000000 -0.000009 7 C 0.003792 -0.004583 8 C -0.027572 -0.032259 9 O -0.002021 0.001007 10 C 0.377405 0.381709 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000008 -0.000002 15 H 0.000000 -0.000001 16 H 0.000062 0.002559 17 H -0.003224 0.004809 18 H -0.030501 -0.025136 19 H 0.587701 -0.030161 20 H -0.030161 0.581335 Mulliken charges: 1 1 C -0.104143 2 C -0.096215 3 C -0.098887 4 C -0.139983 5 C 0.130642 6 C -0.135448 7 C 0.055180 8 C 0.130840 9 O -0.494443 10 C -0.335134 11 H 0.100138 12 H 0.098425 13 H 0.099803 14 H 0.104386 15 H 0.096522 16 H 0.109732 17 H 0.110229 18 H 0.123298 19 H 0.124639 20 H 0.120419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004004 2 C 0.002210 3 C 0.000915 4 C -0.035597 5 C 0.130642 6 C -0.038926 7 C 0.164912 8 C 0.241070 9 O -0.494443 10 C 0.033222 Electronic spatial extent (au): = 1712.1956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1035 Y= 1.4913 Z= -1.6875 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2803 YY= -54.5515 ZZ= -61.9042 XY= -2.7825 XZ= 2.9241 YZ= 2.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9651 YY= 1.6938 ZZ= -5.6589 XY= -2.7825 XZ= 2.9241 YZ= 2.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6465 YYY= -0.5920 ZZZ= 0.9733 XYY= 3.6733 XXY= 4.7194 XXZ= -13.1764 XZZ= -8.0439 YZZ= 1.0491 YYZ= -0.0026 XYZ= -3.3692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.1848 YYYY= -336.4318 ZZZZ= -142.5805 XXXY= -0.2757 XXXZ= -0.5928 YYYX= 2.9503 YYYZ= 4.0317 ZZZX= 2.4023 ZZZY= -1.6415 XXYY= -339.0015 XXZZ= -338.4867 YYZZ= -87.2581 XXYZ= 10.7299 YYXZ= -1.9961 ZZXY= -4.2013 N-N= 4.850901437418D+02 E-N=-1.955226561349D+03 KE= 4.201516951546D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C9H10O1\SCAN-USER-1\15-Mar -2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NM R EmpiricalDispersion=GD3\\rr methyl styrene jq411\\0,1\C,2.4711868504 ,-3.5098420045,1.1245089202\C,2.4137910658,-4.8845878556,0.8838567928\ C,3.5905488104,-5.5913252105,0.6194325009\C,4.8179224964,-4.9294367656 ,0.6019040669\C,4.8817578381,-3.5517381387,0.8493556019\C,3.6989289201 ,-2.8460307854,1.102811402\C,6.1902945906,-2.8375668379,0.867612829\C, 7.3417573376,-3.3179734965,1.6608657153\O,7.3100843999,-3.4892319808,0 .2316884931\C,8.3927785664,-2.3873246909,2.2056118198\H,1.5603336093,- 2.9527833846,1.3234830116\H,1.4584461222,-5.4007736543,0.8958931259\H, 3.550758321,-6.6587269039,0.422275692\H,5.7352759015,-5.4657033528,0.3 804771358\H,3.7401870182,-1.7748511652,1.2837242659\H,6.1355428541,-1. 7633202176,0.6806661738\H,7.1942828116,-4.248732822,2.2131930346\H,8.1 606058469,-2.1152595881,3.2404618356\H,9.3756302172,-2.8699234221,2.19 42242871\H,8.4488664223,-1.4746477229,1.6058332956\\Version=ES64L-G09R evD.01\State=1-A\HF=-424.2010322\RMSD=5.668e-09\RMSF=1.382e-05\Dipole= -0.2564206,0.3052898,0.7923111\Quadrupole=1.2710107,2.8799009,-4.15091 16,1.1360096,3.4472602,1.0215263\PG=C01 [X(C9H10O1)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 39 minutes 37.5 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 21:07:17 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=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: "chk.chk" ----------------------- rr methyl styrene jq411 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4711868504,-3.5098420045,1.1245089202 C,0,2.4137910658,-4.8845878556,0.8838567928 C,0,3.5905488104,-5.5913252105,0.6194325009 C,0,4.8179224964,-4.9294367656,0.6019040669 C,0,4.8817578381,-3.5517381387,0.8493556019 C,0,3.6989289201,-2.8460307854,1.102811402 C,0,6.1902945906,-2.8375668379,0.867612829 C,0,7.3417573376,-3.3179734965,1.6608657153 O,0,7.3100843999,-3.4892319808,0.2316884931 C,0,8.3927785664,-2.3873246909,2.2056118198 H,0,1.5603336093,-2.9527833846,1.3234830116 H,0,1.4584461222,-5.4007736543,0.8958931259 H,0,3.550758321,-6.6587269039,0.422275692 H,0,5.7352759015,-5.4657033528,0.3804771358 H,0,3.7401870182,-1.7748511652,1.2837242659 H,0,6.1355428541,-1.7633202176,0.6806661738 H,0,7.1942828116,-4.248732822,2.2131930346 H,0,8.1606058469,-2.1152595881,3.2404618356 H,0,9.3756302172,-2.8699234221,2.1942242871 H,0,8.4488664223,-1.4746477229,1.6058332956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4012 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4909 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4785 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4433 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4398 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.5058 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.095 calculate D2E/DX2 analytically ! ! R21 R(10,20) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.099 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.126 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 119.774 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7075 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1362 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.1551 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2183 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0212 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.7599 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3002 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7904 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 118.901 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2706 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.8739 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 119.8479 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4003 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 119.9581 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.6416 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.3093 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 117.3421 calculate D2E/DX2 analytically ! ! A21 A(5,7,16) 115.1655 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 116.7853 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 114.0629 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 122.4706 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 116.2972 calculate D2E/DX2 analytically ! ! A26 A(9,8,10) 116.6137 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 113.429 calculate D2E/DX2 analytically ! ! A28 A(10,8,17) 115.9725 calculate D2E/DX2 analytically ! ! A29 A(8,10,18) 110.3334 calculate D2E/DX2 analytically ! ! A30 A(8,10,19) 110.508 calculate D2E/DX2 analytically ! ! A31 A(8,10,20) 110.6828 calculate D2E/DX2 analytically ! ! A32 A(18,10,19) 108.0394 calculate D2E/DX2 analytically ! ! A33 A(18,10,20) 108.7763 calculate D2E/DX2 analytically ! ! A34 A(19,10,20) 108.4267 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0966 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.7071 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 179.5526 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0579 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4355 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.5837 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 179.9141 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,15) -0.0667 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3047 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -179.4192 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 179.9151 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,13) 0.1912 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0178 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.9189 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 179.7425 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 0.8058 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.5433 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 178.4521 calculate D2E/DX2 analytically ! ! D19 D(14,4,5,6) 178.4133 calculate D2E/DX2 analytically ! ! D20 D(14,4,5,7) -2.5912 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.7522 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) -179.2669 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) -178.2537 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) 1.7271 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) -50.2843 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,9) 18.7129 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,16) 157.3114 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) 128.7055 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,9) -162.2974 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,16) -23.6989 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,10) -151.4192 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,17) 1.8945 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,10) 0.5689 calculate D2E/DX2 analytically ! ! D34 D(16,7,8,17) 153.8827 calculate D2E/DX2 analytically ! ! D35 D(7,8,10,18) 95.4156 calculate D2E/DX2 analytically ! ! D36 D(7,8,10,19) -145.1645 calculate D2E/DX2 analytically ! ! D37 D(7,8,10,20) -25.0361 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,18) 164.3942 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,19) -76.1859 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,20) 43.9425 calculate D2E/DX2 analytically ! ! D41 D(17,8,10,18) -57.978 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,19) 61.4418 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,20) -178.4298 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.471187 -3.509842 1.124509 2 6 0 2.413791 -4.884588 0.883857 3 6 0 3.590549 -5.591325 0.619433 4 6 0 4.817922 -4.929437 0.601904 5 6 0 4.881758 -3.551738 0.849356 6 6 0 3.698929 -2.846031 1.102811 7 6 0 6.190295 -2.837567 0.867613 8 6 0 7.341757 -3.317973 1.660866 9 8 0 7.310084 -3.489232 0.231688 10 6 0 8.392779 -2.387325 2.205612 11 1 0 1.560334 -2.952783 1.323483 12 1 0 1.458446 -5.400774 0.895893 13 1 0 3.550758 -6.658727 0.422276 14 1 0 5.735276 -5.465703 0.380477 15 1 0 3.740187 -1.774851 1.283724 16 1 0 6.135543 -1.763320 0.680666 17 1 0 7.194283 -4.248733 2.213193 18 1 0 8.160606 -2.115260 3.240462 19 1 0 9.375630 -2.869923 2.194224 20 1 0 8.448866 -1.474648 1.605833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396830 0.000000 3 C 2.416743 1.397912 0.000000 4 C 2.792048 2.421024 1.394579 0.000000 5 C 2.426585 2.805092 2.424871 1.401200 0.000000 6 C 1.395875 2.419759 2.789631 2.417361 1.400481 7 C 3.788101 4.295642 3.795189 2.515934 1.490853 8 C 4.903769 5.229041 4.508245 3.176154 2.600921 9 O 4.920618 5.132838 4.289998 2.902089 2.506430 10 C 6.123241 6.612991 5.986902 4.670525 3.939868 11 H 1.086075 2.157204 3.402846 3.878108 3.408138 12 H 2.157205 1.085945 2.158380 3.405095 3.891036 13 H 3.402070 2.157156 1.086186 2.151375 3.406954 14 H 3.877274 3.409303 2.161651 1.085426 2.147464 15 H 2.155436 3.404362 3.876745 3.402617 2.156197 16 H 4.083484 4.861588 4.597213 3.430251 2.190633 17 H 4.902941 5.002454 4.162875 2.950711 2.773739 18 H 6.228291 6.800636 6.311755 5.104421 4.304847 19 H 7.016062 7.364994 6.584312 5.248788 4.740088 20 H 6.332957 6.969295 6.443855 5.111477 4.196526 6 7 8 9 10 6 C 0.000000 7 C 2.502457 0.000000 8 C 3.715421 1.478481 0.000000 9 O 3.770014 1.443259 1.439750 0.000000 10 C 4.843429 2.616084 1.505822 2.506551 0.000000 11 H 2.152599 4.653776 5.802762 5.877025 6.912322 12 H 3.404305 5.381563 6.287813 6.191674 7.673409 13 H 3.875788 4.665484 5.202539 4.920829 6.698532 14 H 3.395756 2.711355 2.972023 2.531521 4.457561 15 H 1.087133 2.702876 3.936340 4.097566 4.782427 16 H 2.699547 1.091766 2.198338 2.135392 2.794629 17 H 3.926579 2.193164 1.092304 2.125232 2.213886 18 H 5.001014 3.167691 2.147593 3.415246 1.094915 19 H 5.780717 3.450697 2.149851 2.915745 1.095002 20 H 4.969470 2.739282 2.150946 2.691403 1.093554 11 12 13 14 15 11 H 0.000000 12 H 2.487141 0.000000 13 H 4.302090 2.486872 0.000000 14 H 4.963282 4.308264 2.489411 0.000000 15 H 2.478077 4.301636 4.962884 4.291693 0.000000 16 H 4.770805 5.928965 5.541921 3.736036 2.470130 17 H 5.849141 5.996857 4.721306 2.639804 4.349113 18 H 6.923861 7.823717 7.059459 5.028639 4.846112 19 H 7.864090 8.412649 7.171051 4.824928 5.812608 20 H 7.050992 8.048879 7.229588 4.979317 4.729222 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.282879 2.557493 0.000000 19 H 3.743474 2.580649 1.772122 0.000000 20 H 2.508133 3.104580 1.779182 1.775356 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520770 1.137918 -0.078202 2 6 0 3.048190 -0.139986 -0.278012 3 6 0 2.205859 -1.254067 -0.219209 4 6 0 0.843639 -1.091600 0.031413 5 6 0 0.308357 0.188648 0.225828 6 6 0 1.158119 1.300793 0.176987 7 6 0 -1.151417 0.379966 0.460562 8 6 0 -2.178381 -0.222553 -0.415921 9 8 0 -1.910466 -0.770682 0.888171 10 6 0 -3.533754 0.400952 -0.620143 11 1 0 3.170268 2.007598 -0.115189 12 1 0 4.109021 -0.267791 -0.471869 13 1 0 2.612209 -2.250855 -0.364446 14 1 0 0.184223 -1.951311 0.096345 15 1 0 0.751256 2.295838 0.338867 16 1 0 -1.422094 1.306474 0.970729 17 1 0 -1.811023 -0.847028 -1.233360 18 1 0 -3.536139 1.018475 -1.524299 19 1 0 -4.298795 -0.373759 -0.736609 20 1 0 -3.803489 1.027383 0.234659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976270 0.7555086 0.6781154 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036056309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0901437418 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.520770 1.137918 -0.078202 2 C 2 1.9255 1.100 3.048190 -0.139986 -0.278012 3 C 3 1.9255 1.100 2.205859 -1.254067 -0.219209 4 C 4 1.9255 1.100 0.843639 -1.091600 0.031413 5 C 5 1.9255 1.100 0.308357 0.188648 0.225828 6 C 6 1.9255 1.100 1.158119 1.300793 0.176987 7 C 7 1.9255 1.100 -1.151417 0.379966 0.460562 8 C 8 1.9255 1.100 -2.178381 -0.222553 -0.415921 9 O 9 1.7500 1.100 -1.910466 -0.770682 0.888171 10 C 10 1.9255 1.100 -3.533754 0.400952 -0.620143 11 H 11 1.4430 1.100 3.170268 2.007598 -0.115189 12 H 12 1.4430 1.100 4.109021 -0.267791 -0.471869 13 H 13 1.4430 1.100 2.612209 -2.250855 -0.364446 14 H 14 1.4430 1.100 0.184223 -1.951311 0.096345 15 H 15 1.4430 1.100 0.751256 2.295838 0.338867 16 H 16 1.4430 1.100 -1.422094 1.306474 0.970729 17 H 17 1.4430 1.100 -1.811023 -0.847028 -1.233360 18 H 18 1.4430 1.100 -3.536139 1.018475 -1.524299 19 H 19 1.4430 1.100 -4.298795 -0.373759 -0.736609 20 H 20 1.4430 1.100 -3.803489 1.027383 0.234659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=208186307. Requested convergence on RMS density matrix=1.00D-08 within 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1607. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1622 701. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1607. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1193 497. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201032208 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 200 NOA= 36 NOB= 36 NVA= 164 NVB= 164 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=209392385. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.97D-13 3.33D-08 XBig12= 1.88D+01 1.27D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.97D-13 3.33D-08 XBig12= 4.33D-02 1.02D-01. 3 vectors produced by pass 2 Test12= 1.97D-13 3.33D-08 XBig12= 1.36D-04 3.24D-03. 3 vectors produced by pass 3 Test12= 1.97D-13 3.33D-08 XBig12= 1.85D-07 8.61D-05. 3 vectors produced by pass 4 Test12= 1.97D-13 3.33D-08 XBig12= 3.81D-10 6.98D-06. 3 vectors produced by pass 5 Test12= 1.97D-13 3.33D-08 XBig12= 1.32D-12 4.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.8422 Anisotropy = 168.5487 XX= 27.6649 YX= -41.6049 ZX= 23.3851 XY= -41.9850 YY= 2.3423 ZY= -8.1413 XZ= 22.4560 YZ= -8.5163 ZZ= 176.5194 Eigenvalues: -28.9109 54.2295 181.2080 2 C Isotropic = 69.4433 Anisotropy = 168.4363 XX= -19.5730 YX= 7.4057 ZX= 35.6809 XY= 6.8417 YY= 53.8133 ZY= -11.6310 XZ= 38.4409 YZ= -11.4739 ZZ= 174.0898 Eigenvalues: -27.4493 54.0451 181.7342 3 C Isotropic = 68.0978 Anisotropy = 170.2322 XX= 45.9734 YX= 25.6785 ZX= 25.7596 XY= 26.6665 YY= -17.3403 ZY= -19.8613 XZ= 24.9183 YZ= -20.3108 ZZ= 175.6604 Eigenvalues: -30.4826 53.1901 181.5859 4 C Isotropic = 73.6841 Anisotropy = 170.2241 XX= 32.6859 YX= -37.6284 ZX= 24.9513 XY= -38.5906 YY= 4.6867 ZY= -5.3781 XZ= 16.9620 YZ= -5.4011 ZZ= 183.6796 Eigenvalues: -22.1989 56.0844 187.1668 5 C Isotropic = 57.1947 Anisotropy = 173.4042 XX= -19.9897 YX= 1.7145 ZX= 31.1579 XY= 3.6686 YY= 25.9569 ZY= -13.8086 XZ= 36.5042 YZ= -14.1610 ZZ= 165.6170 Eigenvalues: -26.4652 25.2518 172.7975 6 C Isotropic = 69.3738 Anisotropy = 159.8059 XX= 52.3450 YX= 25.1751 ZX= 24.6219 XY= 30.9607 YY= -14.2495 ZY= -22.4447 XZ= 17.2820 YZ= -28.4835 ZZ= 170.0258 Eigenvalues: -29.3856 61.5959 175.9110 7 C Isotropic = 131.5942 Anisotropy = 62.4201 XX= 147.3075 YX= -20.5995 ZX= -29.8208 XY= -29.6271 YY= 135.9548 ZY= -3.8398 XZ= -23.0729 YZ= -5.1392 ZZ= 111.5204 Eigenvalues: 91.1419 130.4332 173.2077 8 C Isotropic = 129.8505 Anisotropy = 59.8692 XX= 144.2718 YX= -26.2484 ZX= -24.5394 XY= -23.1421 YY= 134.2189 ZY= -9.4834 XZ= -29.5398 YZ= -5.5513 ZZ= 111.0608 Eigenvalues: 87.6953 132.0930 169.7633 9 O Isotropic = 276.8657 Anisotropy = 153.0377 XX= 365.8194 YX= -43.9243 ZX= 21.7611 XY= -33.5125 YY= 255.0874 ZY= 89.4239 XZ= 14.4484 YZ= 90.3304 ZZ= 209.6904 Eigenvalues: 133.3991 318.3072 378.8909 10 C Isotropic = 173.3325 Anisotropy = 32.4505 XX= 186.4998 YX= -16.9466 ZX= 3.8408 XY= -14.1333 YY= 165.8864 ZY= 1.6346 XZ= 1.1870 YZ= -0.1009 ZZ= 167.6113 Eigenvalues: 157.2088 167.8226 194.9662 11 H Isotropic = 24.2698 Anisotropy = 4.6846 XX= 26.5700 YX= -1.0760 ZX= -0.9910 XY= -1.1287 YY= 25.1451 ZY= 0.5319 XZ= -1.1001 YZ= 0.5822 ZZ= 21.0943 Eigenvalues: 20.8714 24.5451 27.3929 12 H Isotropic = 24.3247 Anisotropy = 4.1943 XX= 24.7665 YX= 0.3699 ZX= -0.5633 XY= 0.3182 YY= 27.0509 ZY= 0.4238 XZ= -0.4052 YZ= 0.3966 ZZ= 21.1566 Eigenvalues: 21.0586 24.7946 27.1209 13 H Isotropic = 24.2497 Anisotropy = 5.0632 XX= 27.3392 YX= 0.6421 ZX= -0.9724 XY= 0.6775 YY= 24.5489 ZY= 0.1578 XZ= -1.0706 YZ= 0.1574 ZZ= 20.8609 Eigenvalues: 20.6864 24.4375 27.6251 14 H Isotropic = 24.4389 Anisotropy = 10.4478 XX= 28.1278 YX= -4.4010 ZX= -1.2655 XY= -4.0352 YY= 25.3764 ZY= 0.6784 XZ= -1.8245 YZ= 0.4376 ZZ= 19.8126 Eigenvalues: 19.5247 22.3880 31.4041 15 H Isotropic = 24.2456 Anisotropy = 7.2472 XX= 27.8483 YX= 2.5760 ZX= -0.6250 XY= 2.3048 YY= 24.1254 ZY= -0.0267 XZ= -0.4470 YZ= 0.3160 ZZ= 20.7631 Eigenvalues: 20.6821 22.9777 29.0771 16 H Isotropic = 28.3315 Anisotropy = 9.2966 XX= 29.3037 YX= -2.7222 ZX= -3.0309 XY= 1.6428 YY= 32.8325 ZY= 4.1423 XZ= -0.9726 YZ= 3.9045 ZZ= 22.8584 Eigenvalues: 21.0786 29.3868 34.5293 17 H Isotropic = 28.9583 Anisotropy = 8.4036 XX= 29.6269 YX= -5.6539 ZX= -3.5920 XY= -3.0877 YY= 26.2853 ZY= 3.6957 XZ= 2.6139 YZ= 3.3447 ZZ= 30.9628 Eigenvalues: 22.4155 29.8987 34.5607 18 H Isotropic = 30.1589 Anisotropy = 9.3093 XX= 29.3032 YX= -1.9383 ZX= 3.0741 XY= -1.6560 YY= 29.4904 ZY= -4.4694 XZ= 2.1429 YZ= -3.9728 ZZ= 31.6831 Eigenvalues: 26.2100 27.9016 36.3651 19 H Isotropic = 30.0680 Anisotropy = 9.5519 XX= 34.6014 YX= 3.8866 ZX= 2.2257 XY= 2.2644 YY= 29.3103 ZY= 0.5815 XZ= 1.7724 YZ= 0.6384 ZZ= 26.2923 Eigenvalues: 25.8331 27.9349 36.4359 20 H Isotropic = 31.0293 Anisotropy = 9.1231 XX= 32.4301 YX= -3.7739 ZX= -1.9893 XY= -3.5270 YY= 30.9151 ZY= 3.6524 XZ= -1.3049 YZ= 3.3164 ZZ= 29.7426 Eigenvalues: 26.4878 29.4886 37.1113 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=209392884. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. 60 vectors produced by pass 0 Test12= 9.37D-15 1.59D-09 XBig12= 1.30D+02 7.31D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.37D-15 1.59D-09 XBig12= 1.80D+01 9.14D-01. 60 vectors produced by pass 2 Test12= 9.37D-15 1.59D-09 XBig12= 1.27D-01 5.04D-02. 60 vectors produced by pass 3 Test12= 9.37D-15 1.59D-09 XBig12= 4.03D-04 2.59D-03. 60 vectors produced by pass 4 Test12= 9.37D-15 1.59D-09 XBig12= 5.57D-07 7.26D-05. 35 vectors produced by pass 5 Test12= 9.37D-15 1.59D-09 XBig12= 4.65D-10 2.06D-06. 4 vectors produced by pass 6 Test12= 9.37D-15 1.59D-09 XBig12= 3.69D-13 7.53D-08. 1 vectors produced by pass 7 Test12= 9.37D-15 1.59D-09 XBig12= 4.78D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.12D-15 Solved reduced A of dimension 340 with 63 vectors. Isotropic polarizability for W= 0.000000 112.64 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.463024D+01 -0.844097D+01 -0.433364D+01 2 -0.304292D+02 0.320017D+01 -0.413494D+02 3 0.145244D+02 -0.645163D+02 -0.657776D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.278196D+01 -0.568738D+02 -0.185445D+02 2 0.273391D+02 0.529417D+01 -0.183592D+02 3 0.239699D+02 -0.169093D+03 -0.807614D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.993308D+00 0.602570D+01 -0.186951D+01 2 0.602570D+01 0.349780D+00 0.303487D+01 3 -0.186951D+01 0.303487D+01 0.189617D+01 OR G Eigenvalues: -7.6215 2.8135 6.0606 Iso= -0.4175 Eigenvectors: (1) 0.683284 -0.646045 0.340218 (2) -0.452909 -0.009533 0.891506 (3) 0.572710 0.763240 0.299113 w= 0.000000 a.u., Optical Rotation Beta= -0.4175 au. Molar Mass = 134.1774 grams/mole, [Alpha]D (static) = -120.28 deg. AAT (total): -0.1406 0.1098 -0.3150 0.0815 -0.0558 0.3020 -0.4290 0.4104 0.2185 0.0207 0.1152 0.0410 0.0500 -0.0592 0.1814 0.0730 0.6666 0.0498 0.1633 0.0080 0.3969 -0.0116 -0.0614 0.2852 0.5034 0.3176 -0.1298 0.1390 -0.0839 0.3388 -0.0835 0.0389 -0.1071 0.4441 -0.2185 -0.1675 -0.0337 -0.0244 -0.0899 -0.1061 0.0690 -0.8115 -0.0559 -0.2671 -0.1126 -0.1403 -0.0389 -0.2867 0.0254 0.0175 -0.0568 -0.5248 -0.0795 0.1271 -0.0366 0.0853 -0.0404 -0.2630 0.1402 -0.1409 0.0312 -0.3344 -0.0176 0.0238 0.0255 0.1907 0.0945 -0.1499 -0.5268 -0.1875 0.6641 0.1199 -0.1740 -0.3397 -0.3258 0.4322 0.2838 0.8836 0.3168 -0.4879 -0.1783 0.0584 0.0423 -0.0457 -0.0256 -0.0774 0.1201 -0.0720 -0.0548 -0.0154 -0.0203 -0.0031 -0.1593 0.0121 -0.0106 0.0127 -0.0344 -0.0725 0.0252 0.0046 -0.0304 0.0343 0.0163 -0.0052 0.1545 0.0091 -0.0458 0.0002 0.0247 -0.0237 0.1540 -0.0001 0.0226 -0.0487 0.0467 -0.0743 -0.0408 0.0512 -0.0127 0.1134 -0.0184 -0.0022 -0.1209 0.0236 -0.1416 -0.0448 -0.0271 -0.0051 -0.0580 -0.0080 0.0300 -0.1093 -0.0394 -0.1136 -0.0104 0.0455 0.0865 -0.1191 -0.0230 -0.0284 0.0087 0.0478 0.0272 0.0262 0.0157 -0.0178 -0.0254 -0.0139 -0.1387 -0.0258 -0.0380 -0.1401 0.1096 0.0125 -0.1312 -0.1028 0.1327 0.1906 0.0156 0.0847 -0.1674 -0.1908 -0.0323 -0.0531 0.2974 -0.0122 -0.0075 0.0467 -0.1057 0.2032 0.0440 0.0261 0.1393 -0.1403 -0.1378 -0.1779 -0.0177 0.0273 -0.0952 0.1855 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16040 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19045 -10.18916 -10.18393 Alpha occ. eigenvalues -- -1.06971 -0.85537 -0.76283 -0.74639 -0.74408 Alpha occ. eigenvalues -- -0.66320 -0.60924 -0.60146 -0.57685 -0.52502 Alpha occ. eigenvalues -- -0.48209 -0.47516 -0.44886 -0.43742 -0.42213 Alpha occ. eigenvalues -- -0.41864 -0.40565 -0.38114 -0.37332 -0.36637 Alpha occ. eigenvalues -- -0.34573 -0.34045 -0.31239 -0.27448 -0.25274 Alpha occ. eigenvalues -- -0.23940 Alpha virt. eigenvalues -- -0.00968 -0.00389 0.09993 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11910 0.13157 0.15112 0.15644 0.16567 Alpha virt. eigenvalues -- 0.17231 0.17432 0.17830 0.19641 0.21637 Alpha virt. eigenvalues -- 0.24279 0.27305 0.29854 0.30373 0.32617 Alpha virt. eigenvalues -- 0.34949 0.36743 0.45078 0.50255 0.51442 Alpha virt. eigenvalues -- 0.52665 0.53751 0.54363 0.55607 0.56981 Alpha virt. eigenvalues -- 0.57966 0.59150 0.59550 0.59771 0.60133 Alpha virt. eigenvalues -- 0.61337 0.61877 0.62333 0.65398 0.65707 Alpha virt. eigenvalues -- 0.68624 0.71130 0.74356 0.76442 0.81381 Alpha virt. eigenvalues -- 0.81584 0.82106 0.82751 0.84077 0.85279 Alpha virt. eigenvalues -- 0.86914 0.87605 0.88876 0.89212 0.91491 Alpha virt. eigenvalues -- 0.93127 0.93564 0.95369 0.95988 0.98767 Alpha virt. eigenvalues -- 1.04549 1.06479 1.08816 1.09816 1.16082 Alpha virt. eigenvalues -- 1.16304 1.21195 1.25279 1.28383 1.30222 Alpha virt. eigenvalues -- 1.33940 1.38180 1.40200 1.40861 1.41522 Alpha virt. eigenvalues -- 1.43064 1.44742 1.45558 1.50501 1.54823 Alpha virt. eigenvalues -- 1.60077 1.64827 1.71250 1.73642 1.76504 Alpha virt. eigenvalues -- 1.79822 1.81924 1.85669 1.86859 1.88650 Alpha virt. eigenvalues -- 1.89273 1.92438 1.95496 1.96011 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00573 2.03963 2.04602 2.05160 Alpha virt. eigenvalues -- 2.07318 2.07977 2.10012 2.14944 2.16292 Alpha virt. eigenvalues -- 2.18065 2.21889 2.26106 2.29659 2.30057 Alpha virt. eigenvalues -- 2.31368 2.34662 2.36665 2.38098 2.38968 Alpha virt. eigenvalues -- 2.41080 2.42956 2.44225 2.44849 2.46269 Alpha virt. eigenvalues -- 2.49959 2.50782 2.54854 2.57249 2.59837 Alpha virt. eigenvalues -- 2.62323 2.64362 2.65634 2.67853 2.68272 Alpha virt. eigenvalues -- 2.74369 2.74647 2.76166 2.80695 2.82249 Alpha virt. eigenvalues -- 2.86235 2.89882 2.90549 2.97197 3.00855 Alpha virt. eigenvalues -- 3.05071 3.05744 3.19433 3.19563 3.23929 Alpha virt. eigenvalues -- 3.25088 3.32511 3.38859 3.42307 3.43691 Alpha virt. eigenvalues -- 3.44606 3.48523 3.51238 3.89529 3.90336 Alpha virt. eigenvalues -- 4.13125 4.15726 4.16764 4.31708 4.38991 Alpha virt. eigenvalues -- 4.43708 4.53893 4.61162 4.84269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843620 0.545129 -0.030561 -0.042926 -0.014360 0.506874 2 C 0.545129 4.826557 0.540974 -0.040729 -0.033641 -0.042535 3 C -0.030561 0.540974 4.848781 0.506494 -0.022617 -0.043989 4 C -0.042926 -0.040729 0.506494 4.951702 0.526258 -0.051877 5 C -0.014360 -0.033641 -0.022617 0.526258 4.740735 0.508241 6 C 0.506874 -0.042535 -0.043989 -0.051877 0.508241 4.962699 7 C 0.005896 0.000393 0.006247 -0.045839 0.347979 -0.050754 8 C -0.000160 0.000018 -0.000011 -0.008142 -0.029545 0.001922 9 O -0.000063 -0.000003 0.000572 -0.002358 -0.026608 0.002112 10 C -0.000001 0.000000 0.000005 0.000326 0.000881 0.000072 11 H 0.369456 -0.040593 0.004507 0.000815 0.003228 -0.036241 12 H -0.040804 0.372269 -0.040944 0.004608 0.000625 0.004753 13 H 0.004396 -0.040937 0.370490 -0.038016 0.003542 0.000944 14 H 0.000129 0.004596 -0.040934 0.363851 -0.040898 0.006940 15 H -0.042492 0.004717 0.000323 0.005826 -0.047820 0.371927 16 H 0.000006 0.000005 -0.000118 0.005847 -0.047134 -0.005293 17 H 0.000003 -0.000004 -0.000334 0.004160 0.000110 -0.000328 18 H 0.000000 0.000000 0.000000 -0.000010 0.000189 -0.000011 19 H 0.000000 0.000000 0.000000 -0.000006 -0.000123 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000316 -0.000009 7 8 9 10 11 12 1 C 0.005896 -0.000160 -0.000063 -0.000001 0.369456 -0.040804 2 C 0.000393 0.000018 -0.000003 0.000000 -0.040593 0.372269 3 C 0.006247 -0.000011 0.000572 0.000005 0.004507 -0.040944 4 C -0.045839 -0.008142 -0.002358 0.000326 0.000815 0.004608 5 C 0.347979 -0.029545 -0.026608 0.000881 0.003228 0.000625 6 C -0.050754 0.001922 0.002112 0.000072 -0.036241 0.004753 7 C 4.961476 0.307113 0.114810 -0.026925 -0.000163 0.000006 8 C 0.307113 4.810049 0.153725 0.371218 0.000001 0.000000 9 O 0.114810 0.153725 8.331536 -0.031549 0.000000 0.000000 10 C -0.026925 0.371218 -0.031549 4.948674 0.000000 0.000000 11 H -0.000163 0.000001 0.000000 0.000000 0.610473 -0.005791 12 H 0.000006 0.000000 0.000000 0.000000 -0.005791 0.612995 13 H -0.000184 0.000002 0.000002 0.000000 -0.000182 -0.005806 14 H -0.016027 0.001454 0.014126 0.000073 0.000016 -0.000162 15 H -0.008284 0.000197 0.000029 0.000009 -0.005661 -0.000173 16 H 0.379436 -0.031264 -0.030160 -0.001398 -0.000004 0.000000 17 H -0.026926 0.378964 -0.033867 -0.051176 0.000000 0.000000 18 H -0.002645 -0.026553 0.003154 0.365812 0.000000 0.000000 19 H 0.003792 -0.027572 -0.002021 0.377405 0.000000 0.000000 20 H -0.004583 -0.032259 0.001007 0.381709 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004396 0.000129 -0.042492 0.000006 0.000003 0.000000 2 C -0.040937 0.004596 0.004717 0.000005 -0.000004 0.000000 3 C 0.370490 -0.040934 0.000323 -0.000118 -0.000334 0.000000 4 C -0.038016 0.363851 0.005826 0.005847 0.004160 -0.000010 5 C 0.003542 -0.040898 -0.047820 -0.047134 0.000110 0.000189 6 C 0.000944 0.006940 0.371927 -0.005293 -0.000328 -0.000011 7 C -0.000184 -0.016027 -0.008284 0.379436 -0.026926 -0.002645 8 C 0.000002 0.001454 0.000197 -0.031264 0.378964 -0.026553 9 O 0.000002 0.014126 0.000029 -0.030160 -0.033867 0.003154 10 C 0.000000 0.000073 0.000009 -0.001398 -0.051176 0.365812 11 H -0.000182 0.000016 -0.005661 -0.000004 0.000000 0.000000 12 H -0.005806 -0.000162 -0.000173 0.000000 0.000000 0.000000 13 H 0.611179 -0.005253 0.000017 0.000002 0.000001 0.000000 14 H -0.005253 0.608259 -0.000150 0.000300 -0.000704 -0.000008 15 H 0.000017 -0.000150 0.619273 0.005754 -0.000010 -0.000004 16 H 0.000002 0.000300 0.005754 0.609622 0.002124 -0.000077 17 H 0.000001 -0.000704 -0.000010 0.002124 0.614635 0.001536 18 H 0.000000 -0.000008 -0.000004 -0.000077 0.001536 0.590957 19 H 0.000000 0.000008 0.000000 0.000062 -0.003224 -0.030501 20 H 0.000000 -0.000002 -0.000001 0.002559 0.004809 -0.025136 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000006 -0.000003 5 C -0.000123 0.000316 6 C 0.000000 -0.000009 7 C 0.003792 -0.004583 8 C -0.027572 -0.032259 9 O -0.002021 0.001007 10 C 0.377405 0.381709 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000008 -0.000002 15 H 0.000000 -0.000001 16 H 0.000062 0.002559 17 H -0.003224 0.004809 18 H -0.030501 -0.025136 19 H 0.587701 -0.030161 20 H -0.030161 0.581335 Mulliken charges: 1 1 C -0.104143 2 C -0.096216 3 C -0.098887 4 C -0.139982 5 C 0.130642 6 C -0.135448 7 C 0.055180 8 C 0.130841 9 O -0.494444 10 C -0.335135 11 H 0.100138 12 H 0.098425 13 H 0.099803 14 H 0.104385 15 H 0.096522 16 H 0.109732 17 H 0.110229 18 H 0.123298 19 H 0.124639 20 H 0.120419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004005 2 C 0.002209 3 C 0.000915 4 C -0.035597 5 C 0.130642 6 C -0.038925 7 C 0.164912 8 C 0.241070 9 O -0.494444 10 C 0.033222 APT charges: 1 1 C 0.003242 2 C -0.051760 3 C 0.009037 4 C -0.084362 5 C 0.054832 6 C -0.069198 7 C 0.377147 8 C 0.456488 9 O -0.711888 10 C 0.031493 11 H 0.016474 12 H 0.019270 13 H 0.015935 14 H 0.059134 15 H 0.025260 16 H -0.045350 17 H -0.042899 18 H -0.013486 19 H -0.040173 20 H -0.009195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019716 2 C -0.032490 3 C 0.024972 4 C -0.025228 5 C 0.054832 6 C -0.043938 7 C 0.331798 8 C 0.413589 9 O -0.711888 10 C -0.031362 Electronic spatial extent (au): = 1712.1956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1035 Y= 1.4913 Z= -1.6875 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2803 YY= -54.5515 ZZ= -61.9042 XY= -2.7825 XZ= 2.9241 YZ= 2.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9650 YY= 1.6938 ZZ= -5.6589 XY= -2.7825 XZ= 2.9241 YZ= 2.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6465 YYY= -0.5920 ZZZ= 0.9733 XYY= 3.6733 XXY= 4.7194 XXZ= -13.1765 XZZ= -8.0439 YZZ= 1.0491 YYZ= -0.0026 XYZ= -3.3692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.1849 YYYY= -336.4318 ZZZZ= -142.5805 XXXY= -0.2757 XXXZ= -0.5928 YYYX= 2.9503 YYYZ= 4.0317 ZZZX= 2.4023 ZZZY= -1.6415 XXYY= -339.0015 XXZZ= -338.4867 YYZZ= -87.2581 XXYZ= 10.7299 YYXZ= -1.9961 ZZXY= -4.2013 N-N= 4.850901437418D+02 E-N=-1.955226564271D+03 KE= 4.201516972892D+02 Exact polarizability: 156.234 1.472 119.830 -5.346 7.691 61.863 Approx polarizability: 180.617 4.787 160.915 -10.900 7.898 80.732 D2PCM: C-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 --- -7.3670 -0.0009 -0.0008 -0.0007 3.9361 13.7310 Low frequencies --- 61.8948 104.3658 162.3216 Diagonal vibrational polarizability: 8.3446287 13.5034134 16.0470446 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 61.8822 104.3628 162.3161 Red. masses -- 3.5420 3.6914 2.8827 Frc consts -- 0.0080 0.0237 0.0447 IR Inten -- 2.4338 1.0301 3.4787 Dip. str. -- 156.8994 39.3769 85.4992 Rot. str. -- -17.6974 -0.8193 -25.5579 E-M angle -- 125.6366 92.8430 125.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.15 0.04 -0.01 0.07 -0.06 0.05 0.02 2 6 -0.01 0.04 -0.03 0.07 -0.01 0.20 0.04 0.09 0.02 3 6 0.06 0.00 0.13 0.06 -0.01 0.10 0.12 0.03 -0.02 4 6 0.06 -0.04 0.17 0.02 0.00 -0.10 0.09 -0.08 -0.05 5 6 0.00 -0.05 0.06 0.00 0.01 -0.18 0.00 -0.12 -0.04 6 6 -0.06 -0.01 -0.10 0.01 0.00 -0.13 -0.07 -0.07 -0.01 7 6 0.00 -0.09 0.09 0.00 0.00 -0.14 0.01 -0.09 -0.05 8 6 0.01 0.10 -0.05 -0.11 0.02 -0.03 -0.07 -0.08 0.05 9 8 -0.02 -0.16 -0.15 0.06 -0.02 -0.08 -0.11 0.05 0.12 10 6 0.03 0.17 0.05 -0.15 0.02 0.23 0.06 0.17 -0.04 11 1 -0.12 0.07 -0.28 0.05 -0.01 0.13 -0.12 0.10 0.05 12 1 -0.01 0.08 -0.07 0.10 -0.03 0.38 0.05 0.16 0.05 13 1 0.10 0.01 0.22 0.08 -0.01 0.19 0.20 0.06 -0.03 14 1 0.10 -0.07 0.27 0.02 0.00 -0.14 0.15 -0.14 -0.08 15 1 -0.11 -0.01 -0.19 -0.01 0.01 -0.20 -0.15 -0.10 -0.01 16 1 0.00 -0.18 0.26 0.04 -0.02 -0.08 0.08 0.00 -0.18 17 1 0.02 0.25 -0.16 -0.23 0.05 -0.10 -0.18 -0.25 0.13 18 1 0.08 0.38 0.19 -0.33 0.03 0.23 0.18 -0.04 -0.18 19 1 0.01 0.22 -0.15 -0.16 0.01 0.37 -0.14 0.33 0.17 20 1 0.02 -0.02 0.18 0.01 0.01 0.29 0.23 0.44 -0.18 4 5 6 A A A Frequencies -- 199.4965 275.5802 320.8833 Red. masses -- 1.1842 3.4842 3.0677 Frc consts -- 0.0278 0.1559 0.1861 IR Inten -- 0.3158 2.0325 1.1473 Dip. str. -- 6.3161 29.4228 14.2638 Rot. str. -- -3.5579 2.4747 10.6697 E-M angle -- 111.3690 83.8018 20.5266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.00 0.02 0.01 0.00 -0.04 2 6 0.00 0.00 -0.03 0.07 0.03 -0.15 0.09 0.01 0.09 3 6 0.00 0.00 0.00 0.11 0.00 0.01 0.08 0.00 -0.04 4 6 0.01 0.00 0.04 0.12 -0.05 0.14 0.05 -0.04 -0.11 5 6 0.01 0.00 0.04 0.04 -0.07 0.06 0.01 -0.06 0.00 6 6 0.01 0.00 0.04 0.06 -0.07 0.14 -0.01 -0.05 -0.10 7 6 0.00 0.00 0.01 -0.01 0.03 -0.12 0.01 0.01 0.20 8 6 0.01 0.04 -0.03 -0.09 0.04 -0.07 -0.01 0.20 0.08 9 8 0.00 -0.02 -0.06 -0.10 0.13 -0.04 -0.10 0.03 0.03 10 6 -0.03 -0.01 0.01 -0.17 -0.06 0.03 -0.11 -0.08 -0.10 11 1 0.00 0.00 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.04 12 1 -0.01 0.00 -0.08 0.04 0.08 -0.34 0.11 0.03 0.23 13 1 0.00 0.00 -0.01 0.14 0.01 -0.01 0.10 0.01 -0.05 14 1 0.01 0.00 0.05 0.16 -0.09 0.18 0.08 -0.07 -0.17 15 1 0.02 0.00 0.05 0.06 -0.08 0.21 -0.03 -0.05 -0.14 16 1 0.00 -0.02 0.05 0.04 0.10 -0.21 0.13 -0.05 0.37 17 1 0.01 0.08 -0.06 -0.16 -0.04 -0.05 0.11 0.29 0.05 18 1 -0.26 -0.46 -0.29 -0.29 0.18 0.20 -0.16 -0.16 -0.16 19 1 -0.05 -0.07 0.59 -0.05 -0.16 -0.15 0.12 -0.30 -0.15 20 1 0.18 0.40 -0.22 -0.26 -0.34 0.21 -0.40 -0.08 -0.19 7 8 9 A A A Frequencies -- 374.1087 418.3712 458.0564 Red. masses -- 4.3385 2.9961 3.6147 Frc consts -- 0.3578 0.3090 0.4469 IR Inten -- 0.6203 0.1301 9.0344 Dip. str. -- 6.6147 1.2408 78.6841 Rot. str. -- 5.2954 -0.2367 -2.8777 E-M angle -- 70.3105 117.0112 94.7568 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.02 0.04 -0.02 0.20 -0.04 0.01 0.10 2 6 0.13 -0.06 -0.05 0.01 0.00 0.01 -0.08 0.03 -0.12 3 6 0.02 0.04 0.01 -0.03 0.02 -0.21 0.00 -0.03 0.07 4 6 0.04 0.16 0.03 0.04 -0.02 0.21 0.00 -0.07 0.06 5 6 0.01 0.15 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.18 6 6 0.16 0.08 -0.01 -0.04 0.02 -0.21 -0.04 -0.03 0.04 7 6 -0.10 -0.09 0.03 0.00 0.00 0.01 0.05 0.03 -0.02 8 6 -0.19 -0.11 0.09 0.00 0.00 -0.01 -0.09 0.08 0.12 9 8 -0.09 -0.17 0.03 -0.01 0.00 0.00 0.26 -0.04 0.03 10 6 -0.12 0.07 -0.09 0.00 0.00 0.01 -0.12 0.05 -0.11 11 1 0.22 -0.07 -0.02 0.07 -0.03 0.43 -0.02 0.00 0.26 12 1 0.12 -0.13 -0.08 0.01 0.00 0.01 -0.09 0.06 -0.22 13 1 -0.10 -0.02 0.03 -0.07 0.04 -0.46 0.08 -0.02 0.20 14 1 0.02 0.18 0.05 0.08 -0.03 0.42 0.02 -0.07 0.22 15 1 0.30 0.14 -0.01 -0.08 0.04 -0.46 -0.07 -0.06 0.19 16 1 -0.19 -0.16 0.12 -0.01 0.00 0.00 0.15 -0.04 0.16 17 1 -0.23 -0.11 0.07 0.01 0.00 0.00 -0.11 0.16 0.05 18 1 0.17 -0.02 -0.16 -0.01 0.01 0.01 0.17 -0.10 -0.21 19 1 -0.25 0.21 -0.17 0.00 0.00 0.01 -0.08 0.04 -0.26 20 1 -0.16 0.22 -0.22 0.01 -0.01 0.02 -0.37 0.20 -0.30 10 11 12 A A A Frequencies -- 546.9918 625.2194 631.7272 Red. masses -- 3.5597 5.5869 6.4542 Frc consts -- 0.6275 1.2867 1.5176 IR Inten -- 12.1157 12.9738 0.0222 Dip. str. -- 88.3637 82.7832 0.1404 Rot. str. -- 13.1730 3.5659 -0.3674 E-M angle -- 21.4778 79.6551 136.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.12 0.04 0.17 0.00 0.28 0.22 -0.03 2 6 0.00 -0.01 0.18 -0.26 0.00 0.06 0.00 0.15 0.02 3 6 -0.02 -0.01 -0.12 -0.07 -0.16 -0.01 -0.22 0.26 0.06 4 6 0.01 -0.03 0.04 0.00 -0.08 0.00 -0.26 -0.19 0.03 5 6 0.06 -0.04 0.26 0.27 0.02 -0.05 0.00 -0.14 -0.01 6 6 0.00 -0.01 0.05 0.07 0.26 0.02 0.21 -0.22 -0.05 7 6 0.02 0.02 -0.08 0.23 -0.20 -0.04 0.02 0.00 -0.01 8 6 -0.09 -0.04 0.00 -0.01 0.04 0.02 -0.01 -0.01 0.02 9 8 0.19 0.01 -0.02 -0.14 -0.01 0.02 -0.02 -0.03 -0.01 10 6 -0.13 0.05 -0.05 -0.05 0.01 -0.02 0.00 0.00 0.00 11 1 -0.09 0.04 -0.45 0.28 -0.01 -0.06 0.16 0.31 -0.01 12 1 0.01 0.00 0.21 -0.27 -0.03 0.07 -0.05 -0.27 -0.01 13 1 -0.05 0.03 -0.46 0.09 -0.09 -0.04 -0.06 0.33 0.03 14 1 -0.05 -0.01 -0.24 -0.23 0.09 0.07 -0.15 -0.28 -0.01 15 1 -0.08 0.01 -0.22 -0.09 0.19 0.04 0.05 -0.29 -0.04 16 1 -0.03 0.05 -0.13 0.32 -0.20 -0.01 0.04 -0.01 0.01 17 1 -0.19 -0.07 -0.01 -0.20 -0.14 0.06 -0.02 -0.01 0.00 18 1 0.04 0.02 -0.07 -0.17 -0.01 -0.02 0.03 -0.01 0.00 19 1 -0.19 0.12 -0.13 0.09 -0.14 -0.04 0.00 0.00 -0.01 20 1 -0.18 0.11 -0.11 -0.19 -0.07 -0.01 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 714.0677 762.7065 788.5720 Red. masses -- 2.0919 1.8414 3.8823 Frc consts -- 0.6284 0.6311 1.4224 IR Inten -- 23.9435 40.4817 25.1385 Dip. str. -- 133.7691 211.7429 127.1763 Rot. str. -- -3.8396 19.7784 -13.0318 E-M angle -- 93.4626 79.2034 107.3445 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.16 -0.01 -0.01 0.01 0.01 0.06 0.00 2 6 -0.02 0.01 -0.09 0.02 -0.01 0.10 -0.07 0.02 -0.05 3 6 0.03 -0.02 0.16 0.00 0.00 0.00 0.06 -0.10 -0.03 4 6 -0.02 0.00 -0.10 0.02 -0.01 0.08 0.02 -0.10 -0.05 5 6 0.03 -0.01 0.13 -0.03 0.01 -0.15 0.04 -0.01 0.10 6 6 -0.01 0.01 -0.09 0.01 -0.01 0.08 0.01 0.03 -0.04 7 6 0.00 0.00 0.01 0.00 0.06 -0.06 -0.02 0.28 -0.06 8 6 0.00 -0.01 0.00 0.00 0.03 0.08 -0.07 -0.09 0.21 9 8 0.01 0.01 0.00 -0.06 -0.04 -0.02 -0.09 -0.04 -0.17 10 6 -0.01 0.00 0.00 0.06 -0.02 0.03 0.07 -0.06 0.08 11 1 -0.01 0.01 -0.14 -0.11 0.05 -0.53 0.12 -0.01 0.25 12 1 -0.11 0.04 -0.56 -0.08 0.05 -0.49 0.00 0.05 0.31 13 1 -0.01 0.01 -0.12 -0.09 0.04 -0.50 0.23 -0.07 0.24 14 1 -0.08 0.02 -0.49 -0.02 0.01 -0.13 0.01 -0.09 0.03 15 1 -0.10 0.05 -0.52 -0.04 0.01 -0.19 -0.01 0.01 0.03 16 1 -0.02 0.00 -0.01 0.05 0.01 0.03 -0.11 0.17 0.08 17 1 -0.02 -0.02 0.00 0.00 0.12 0.01 0.01 0.20 0.01 18 1 -0.01 0.01 0.00 0.14 -0.09 -0.02 0.53 -0.19 -0.01 19 1 -0.02 0.01 -0.01 0.14 -0.08 -0.02 -0.03 0.06 -0.11 20 1 -0.01 0.01 0.00 -0.07 0.02 -0.04 -0.08 0.12 -0.10 16 17 18 A A A Frequencies -- 831.4054 865.6706 879.6910 Red. masses -- 2.7582 1.2488 3.6620 Frc consts -- 1.1233 0.5514 1.6696 IR Inten -- 6.0024 0.2306 44.7308 Dip. str. -- 28.8019 1.0629 202.8541 Rot. str. -- -11.5450 -0.9714 -21.9099 E-M angle -- 157.8878 114.7030 107.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.00 -0.01 0.00 -0.07 -0.06 -0.07 0.02 2 6 -0.07 0.01 0.06 0.00 0.00 0.01 0.05 -0.02 0.03 3 6 0.07 -0.13 -0.02 0.01 0.00 0.08 -0.05 0.10 0.02 4 6 0.03 -0.11 0.00 0.01 0.00 0.07 -0.02 0.07 -0.01 5 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.03 -0.01 -0.04 6 6 0.05 0.05 0.01 -0.01 0.01 -0.08 -0.03 -0.03 -0.01 7 6 -0.15 0.06 0.17 0.00 0.00 0.00 0.19 -0.06 0.16 8 6 -0.01 -0.08 -0.10 0.00 0.00 0.01 -0.07 -0.15 0.06 9 8 0.05 0.06 0.01 0.00 0.01 -0.01 -0.01 0.19 -0.20 10 6 -0.06 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.07 0.01 11 1 0.14 0.04 -0.20 0.08 -0.04 0.45 -0.15 -0.01 -0.11 12 1 -0.11 0.06 -0.23 -0.01 0.00 -0.06 0.00 -0.01 -0.21 13 1 0.20 -0.05 -0.20 -0.09 0.04 -0.50 -0.17 0.05 0.01 14 1 0.02 -0.11 0.05 -0.07 0.02 -0.46 0.02 0.06 0.17 15 1 0.01 0.03 0.08 0.09 -0.05 0.52 0.00 -0.04 0.09 16 1 -0.20 0.03 0.22 0.00 0.00 -0.01 0.32 -0.17 0.42 17 1 0.30 0.02 -0.04 -0.02 0.00 0.00 -0.07 -0.22 0.09 18 1 -0.05 0.17 0.09 0.02 -0.01 0.00 0.28 -0.01 0.05 19 1 -0.39 0.29 0.07 0.00 0.00 -0.01 -0.32 0.23 -0.07 20 1 0.37 -0.02 0.09 -0.01 0.00 0.00 0.15 0.05 -0.01 19 20 21 A A A Frequencies -- 933.4050 976.6349 982.3768 Red. masses -- 1.3912 2.0488 1.5140 Frc consts -- 0.7141 1.1513 0.8609 IR Inten -- 1.5727 24.9695 7.8713 Dip. str. -- 6.7219 101.9966 31.9649 Rot. str. -- -2.3911 23.4253 10.3969 E-M angle -- 118.6445 67.5349 61.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.06 -0.04 -0.06 0.01 0.03 -0.09 2 6 -0.02 0.01 -0.10 0.01 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.00 0.01 0.00 0.04 0.06 0.02 -0.03 0.06 4 6 0.02 0.00 0.09 -0.02 0.00 -0.05 -0.01 0.01 -0.08 5 6 -0.01 0.00 -0.07 0.05 0.00 0.00 -0.02 0.00 0.01 6 6 0.02 -0.01 0.10 0.01 -0.02 0.04 0.01 0.00 0.07 7 6 0.00 -0.01 0.02 0.10 0.12 -0.04 -0.05 -0.06 0.02 8 6 -0.01 -0.01 0.00 0.09 -0.06 0.05 -0.04 0.03 -0.03 9 8 0.00 0.02 -0.01 -0.04 -0.09 0.03 0.02 0.04 -0.01 10 6 0.00 -0.02 0.00 -0.11 0.03 -0.09 0.05 -0.01 0.05 11 1 0.03 -0.01 0.11 -0.02 -0.05 0.35 0.12 -0.03 0.51 12 1 0.09 -0.06 0.56 0.00 0.05 -0.06 -0.02 0.00 -0.15 13 1 -0.02 0.01 -0.07 -0.07 0.06 -0.27 -0.05 0.00 -0.35 14 1 -0.07 0.02 -0.52 0.02 0.00 0.30 0.06 -0.01 0.47 15 1 -0.10 0.05 -0.55 -0.04 0.01 -0.26 -0.09 0.04 -0.41 16 1 0.06 -0.05 0.13 0.13 0.07 0.05 -0.06 -0.04 -0.02 17 1 0.04 0.01 0.00 0.36 0.04 0.09 -0.17 -0.02 -0.04 18 1 0.03 0.02 0.02 -0.36 0.24 0.05 0.18 -0.12 -0.03 19 1 -0.07 0.05 0.01 -0.27 0.16 0.14 0.13 -0.07 -0.07 20 1 0.09 -0.01 0.01 0.21 -0.09 0.11 -0.11 0.05 -0.05 22 23 24 A A A Frequencies -- 1004.3201 1013.7073 1042.3445 Red. masses -- 1.2554 6.1111 1.4880 Frc consts -- 0.7461 3.6999 0.9525 IR Inten -- 0.3043 0.0182 26.0981 Dip. str. -- 1.2086 0.0716 99.8861 Rot. str. -- 0.5209 -0.0369 58.9919 E-M angle -- 63.1208 124.2447 64.4010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.03 0.05 0.01 -0.01 -0.02 0.00 2 6 0.00 -0.01 0.09 -0.36 0.04 0.06 0.00 -0.01 0.00 3 6 -0.02 0.01 -0.09 0.02 -0.06 0.00 -0.01 0.04 0.01 4 6 0.02 0.00 0.05 0.22 0.33 -0.02 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.02 0.02 6 6 0.01 -0.01 0.02 0.13 -0.37 -0.06 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.05 -0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 -0.05 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.07 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.11 0.05 11 1 0.08 -0.05 0.42 -0.02 0.07 -0.04 0.02 -0.04 -0.02 12 1 -0.10 0.04 -0.53 -0.37 0.04 0.11 -0.01 -0.05 0.00 13 1 0.10 -0.04 0.56 -0.04 -0.05 -0.06 -0.03 0.03 0.00 14 1 -0.04 0.01 -0.36 0.19 0.38 0.07 0.00 0.02 0.05 15 1 -0.03 0.01 -0.20 0.09 -0.41 -0.01 0.00 0.01 0.06 16 1 0.02 -0.01 0.03 0.06 0.01 0.02 0.16 -0.05 0.02 17 1 0.02 0.01 0.00 0.03 0.03 0.00 0.29 0.49 -0.23 18 1 0.00 0.01 0.01 0.02 0.00 0.01 0.48 -0.06 0.07 19 1 -0.02 0.01 0.01 -0.03 0.02 0.00 -0.37 0.27 -0.14 20 1 0.03 -0.01 0.01 0.02 0.00 0.00 0.20 0.15 -0.07 25 26 27 A A A Frequencies -- 1055.3187 1081.1359 1110.1885 Red. masses -- 2.0850 1.5256 1.5842 Frc consts -- 1.3681 1.0506 1.1504 IR Inten -- 2.8419 1.4049 8.0479 Dip. str. -- 10.7430 5.1842 28.9196 Rot. str. -- -2.2418 -2.5570 -8.4125 E-M angle -- 106.7878 98.9703 122.4138 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 0.01 0.00 0.02 0.00 -0.07 -0.06 0.01 2 6 0.14 -0.02 -0.03 0.01 0.00 0.00 0.02 0.09 0.00 3 6 -0.01 -0.17 -0.02 -0.01 -0.02 0.00 0.04 -0.06 -0.01 4 6 -0.04 0.07 0.02 0.00 0.01 0.01 -0.10 -0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.01 -0.04 0.03 0.05 0.00 6 6 -0.06 -0.05 0.00 0.00 -0.01 0.01 0.10 -0.06 -0.02 7 6 0.03 0.00 -0.04 0.04 -0.02 0.10 0.01 -0.01 0.01 8 6 0.00 0.00 0.01 0.11 -0.05 -0.01 0.00 0.02 -0.03 9 8 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 10 6 0.00 -0.01 -0.02 -0.09 0.03 0.07 0.00 -0.02 0.02 11 1 -0.25 0.40 0.08 -0.05 0.06 0.02 -0.27 0.09 0.06 12 1 0.15 -0.03 -0.04 0.01 -0.01 -0.01 0.08 0.56 0.03 13 1 -0.36 -0.34 0.06 -0.07 -0.04 0.02 0.24 0.02 -0.03 14 1 -0.32 0.28 0.04 -0.02 0.02 -0.05 -0.45 0.23 0.06 15 1 -0.36 -0.18 0.07 -0.06 -0.02 -0.06 0.41 0.07 -0.07 16 1 0.11 -0.07 0.12 -0.17 0.35 -0.69 -0.03 -0.03 0.03 17 1 0.05 0.03 0.02 0.13 0.08 -0.11 -0.10 -0.07 -0.01 18 1 -0.01 0.04 0.02 0.15 -0.10 -0.03 0.09 -0.02 0.01 19 1 -0.06 0.03 0.02 -0.10 0.07 -0.16 -0.03 0.02 -0.04 20 1 0.09 -0.02 0.02 -0.36 0.20 -0.14 0.00 0.04 -0.02 28 29 30 A A A Frequencies -- 1169.3040 1175.1253 1192.0086 Red. masses -- 1.5405 1.6746 1.1068 Frc consts -- 1.2410 1.3625 0.9265 IR Inten -- 3.0993 5.8928 0.3178 Dip. str. -- 10.5741 20.0054 1.0635 Rot. str. -- 14.0094 1.0706 -0.0168 E-M angle -- 61.3230 87.2166 91.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 0.01 4 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.02 0.03 0.06 -0.01 0.10 -0.03 0.00 -0.01 0.00 8 6 -0.02 0.16 0.01 0.13 0.00 -0.12 0.00 0.00 0.00 9 8 0.00 -0.06 -0.02 -0.03 -0.03 0.04 0.00 0.00 0.00 10 6 0.01 -0.10 -0.04 -0.07 0.01 0.08 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 -0.04 -0.01 0.37 -0.28 -0.09 12 1 0.00 -0.05 -0.01 -0.01 -0.06 0.00 0.09 0.66 0.04 13 1 -0.05 -0.01 0.01 -0.02 0.01 0.00 -0.46 -0.20 0.06 14 1 0.05 -0.02 -0.01 0.04 -0.02 -0.02 0.16 -0.13 -0.03 15 1 -0.06 -0.02 0.00 -0.15 -0.06 0.03 -0.13 -0.06 0.02 16 1 -0.02 0.26 -0.35 0.04 -0.20 0.53 0.00 -0.01 0.00 17 1 -0.44 -0.44 0.29 -0.27 -0.51 0.07 0.01 0.02 0.00 18 1 0.15 0.12 0.11 0.19 -0.11 -0.01 0.00 0.00 0.00 19 1 -0.23 0.14 0.04 -0.07 0.06 -0.21 0.00 0.00 0.00 20 1 0.39 -0.03 0.03 -0.26 0.23 -0.15 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1209.5641 1233.9340 1285.8474 Red. masses -- 1.1370 2.7548 1.5304 Frc consts -- 0.9801 2.4713 1.4908 IR Inten -- 0.5825 4.8718 6.4993 Dip. str. -- 1.9213 15.7510 20.1643 Rot. str. -- 1.2714 -1.6396 15.0913 E-M angle -- 57.0107 97.9338 44.1395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 -0.08 -0.05 0.01 0.00 0.03 0.00 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 3 6 -0.03 -0.03 0.00 -0.08 0.06 0.02 0.03 0.00 0.00 4 6 0.03 -0.03 -0.01 0.07 -0.04 -0.01 -0.02 0.03 0.01 5 6 -0.04 0.00 0.01 0.29 0.01 -0.06 -0.06 -0.05 0.00 6 6 0.05 0.02 -0.01 0.04 -0.01 -0.01 0.00 0.02 0.00 7 6 0.01 0.00 -0.01 -0.08 0.08 0.08 0.05 0.09 0.07 8 6 0.01 0.00 -0.01 -0.10 -0.04 -0.07 -0.06 -0.07 -0.09 9 8 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.05 0.05 10 6 -0.01 0.00 0.01 0.06 0.01 -0.01 0.03 0.01 -0.01 11 1 -0.38 0.30 0.09 -0.36 0.15 0.08 0.13 -0.07 -0.03 12 1 -0.01 -0.02 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 13 1 -0.37 -0.17 0.05 -0.39 -0.06 0.07 -0.01 -0.02 0.00 14 1 0.41 -0.32 -0.07 -0.03 0.06 0.01 -0.06 0.06 0.01 15 1 0.50 0.21 -0.07 -0.33 -0.18 0.04 0.13 0.08 -0.02 16 1 0.07 -0.02 0.06 -0.39 0.06 -0.01 0.64 0.32 -0.02 17 1 -0.01 -0.03 0.01 -0.20 0.21 -0.30 -0.39 0.16 -0.43 18 1 0.02 -0.01 0.00 -0.06 -0.05 -0.04 -0.04 -0.05 -0.05 19 1 -0.01 0.01 -0.02 0.14 -0.08 0.03 0.07 -0.04 -0.02 20 1 -0.01 0.02 -0.01 0.00 -0.08 0.04 0.02 -0.06 0.03 34 35 36 A A A Frequencies -- 1333.5583 1363.2992 1386.0611 Red. masses -- 2.1366 2.1584 1.3060 Frc consts -- 2.2387 2.3635 1.4783 IR Inten -- 10.1885 0.5624 13.8693 Dip. str. -- 30.4792 1.6459 39.9189 Rot. str. -- 6.1260 -1.2588 2.6822 E-M angle -- 67.6834 97.2984 83.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.07 -0.05 -0.02 0.04 -0.04 -0.01 2 6 0.01 0.05 0.00 0.02 0.17 0.01 0.00 0.02 0.00 3 6 -0.07 -0.08 0.01 -0.08 -0.02 0.01 -0.06 -0.02 0.01 4 6 0.01 -0.04 0.00 0.15 -0.09 -0.03 0.02 -0.01 -0.01 5 6 -0.05 0.22 0.02 0.00 0.04 0.00 0.03 0.06 0.01 6 6 -0.06 -0.06 0.01 -0.16 -0.05 0.02 -0.01 0.00 0.00 7 6 0.12 0.00 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.01 8 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.06 0.00 -0.05 9 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 10 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.04 0.03 11 1 -0.20 0.15 0.05 0.15 -0.11 -0.03 -0.16 0.11 0.04 12 1 0.01 0.04 0.00 -0.06 -0.41 -0.02 0.01 0.09 0.00 13 1 0.42 0.13 -0.07 -0.21 -0.08 0.03 0.15 0.07 -0.02 14 1 0.35 -0.31 -0.07 -0.42 0.35 0.08 0.07 -0.05 -0.02 15 1 -0.27 -0.15 0.03 0.51 0.24 -0.07 -0.15 -0.06 0.03 16 1 -0.14 -0.09 0.02 0.02 0.00 0.00 0.56 0.23 -0.06 17 1 -0.32 0.22 -0.35 0.00 0.01 0.00 0.45 -0.19 0.34 18 1 -0.02 0.02 0.01 0.00 0.01 0.00 0.17 -0.14 -0.09 19 1 -0.06 0.03 0.02 0.00 0.00 0.01 0.20 -0.16 -0.06 20 1 0.06 -0.04 0.01 0.00 0.00 0.00 0.08 -0.01 0.09 37 38 39 A A A Frequencies -- 1420.0937 1467.9013 1488.2104 Red. masses -- 1.2858 1.8077 1.1630 Frc consts -- 1.5277 2.2949 1.5175 IR Inten -- 4.8452 12.1070 1.6531 Dip. str. -- 13.6114 32.9039 4.4313 Rot. str. -- -0.7231 15.7856 5.2820 E-M angle -- 93.4362 66.8759 68.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 -0.04 0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.04 0.00 3 6 -0.03 0.00 0.00 0.07 -0.01 -0.01 0.04 -0.01 -0.01 4 6 0.01 0.00 0.00 -0.05 -0.01 0.01 -0.03 -0.01 0.00 5 6 0.02 0.01 0.00 -0.02 0.06 0.00 0.01 0.05 0.00 6 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.02 -0.02 -0.01 7 6 -0.05 -0.01 0.00 0.13 0.03 0.02 0.01 0.00 0.01 8 6 -0.01 0.01 0.01 -0.12 0.02 -0.08 -0.03 -0.02 -0.01 9 8 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.00 0.00 0.00 10 6 0.13 -0.06 0.03 0.06 0.01 0.05 -0.02 -0.04 0.01 11 1 -0.08 0.06 0.02 0.22 -0.19 -0.06 0.09 -0.10 -0.02 12 1 0.01 0.07 0.00 -0.03 -0.30 -0.02 -0.02 -0.19 -0.01 13 1 0.06 0.03 -0.01 -0.14 -0.11 0.02 -0.09 -0.07 0.01 14 1 0.01 0.00 0.00 0.06 -0.11 -0.03 0.04 -0.07 -0.01 15 1 -0.05 -0.01 0.01 0.03 -0.05 -0.01 -0.04 -0.05 0.00 16 1 0.25 0.09 -0.02 -0.26 -0.06 -0.03 0.04 0.02 -0.01 17 1 0.04 -0.02 0.07 0.34 -0.09 0.22 0.08 0.02 0.01 18 1 -0.57 0.10 0.13 -0.22 -0.39 -0.23 -0.06 0.45 0.33 19 1 -0.30 0.38 -0.14 -0.07 0.19 -0.36 0.28 -0.30 -0.07 20 1 -0.41 0.15 -0.29 0.01 -0.12 0.13 0.16 0.51 -0.34 40 41 42 A A A Frequencies -- 1498.8166 1513.3651 1540.5915 Red. masses -- 1.2647 1.8049 2.3370 Frc consts -- 1.6739 2.4355 3.2680 IR Inten -- 9.7455 19.9585 16.9217 Dip. str. -- 25.9397 52.6128 43.8192 Rot. str. -- -28.0851 -25.8807 -0.4809 E-M angle -- 168.8337 158.6142 91.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.05 0.03 -0.01 -0.11 0.12 0.03 2 6 0.01 0.06 0.00 0.00 -0.07 -0.01 0.11 0.00 -0.02 3 6 0.05 -0.01 -0.01 -0.06 0.01 0.01 -0.14 -0.10 0.02 4 6 -0.04 -0.02 0.01 0.04 0.03 0.00 -0.05 0.11 0.01 5 6 0.02 0.07 0.01 -0.02 -0.07 -0.01 0.15 -0.02 -0.03 6 6 0.04 -0.03 -0.01 -0.06 0.01 0.01 -0.07 -0.09 0.00 7 6 -0.03 -0.02 0.00 0.12 0.06 0.02 -0.07 0.00 0.00 8 6 0.01 0.00 -0.01 -0.12 0.00 -0.10 0.02 0.00 0.02 9 8 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.01 10 6 0.02 0.00 -0.04 0.04 -0.02 -0.01 -0.01 0.00 0.00 11 1 0.09 -0.13 -0.03 -0.01 0.09 0.01 0.40 -0.25 -0.09 12 1 -0.03 -0.26 -0.02 0.05 0.27 0.01 0.13 -0.03 -0.02 13 1 -0.12 -0.10 0.01 0.18 0.12 -0.02 0.46 0.15 -0.07 14 1 0.05 -0.10 -0.01 -0.01 0.08 -0.01 0.38 -0.21 -0.07 15 1 -0.08 -0.08 0.01 0.18 0.12 -0.03 0.42 0.11 -0.06 16 1 0.20 0.05 0.00 -0.34 -0.07 0.01 0.03 0.03 0.00 17 1 0.02 -0.03 0.02 0.31 -0.09 0.16 -0.06 0.02 -0.03 18 1 0.32 0.13 0.06 0.24 0.25 0.19 -0.03 -0.02 -0.02 19 1 -0.16 0.08 0.60 0.03 -0.07 0.42 0.00 0.00 -0.04 20 1 -0.46 -0.25 0.01 -0.36 0.03 -0.16 0.05 -0.01 0.02 43 44 45 A A A Frequencies -- 1638.9264 1661.3462 3044.9282 Red. masses -- 5.5388 5.5175 1.0355 Frc consts -- 8.7656 8.9724 5.6566 IR Inten -- 0.3584 6.6855 28.4519 Dip. str. -- 0.8724 16.0539 37.2771 Rot. str. -- -0.1887 -0.4471 -1.8682 E-M angle -- 94.0660 97.8007 94.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.21 -0.03 0.25 -0.10 -0.05 0.00 0.00 0.00 2 6 0.04 0.35 0.02 -0.13 0.01 0.02 0.00 0.00 0.00 3 6 -0.09 -0.19 0.00 0.27 0.04 -0.04 0.00 0.00 0.00 4 6 -0.08 0.20 0.03 -0.28 0.12 0.06 0.00 0.00 0.00 5 6 -0.04 -0.31 -0.02 0.22 -0.02 -0.04 0.00 0.00 0.00 6 6 0.12 0.18 -0.01 -0.30 -0.05 0.05 0.00 0.00 0.00 7 6 0.03 0.04 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 11 1 -0.25 -0.01 0.04 -0.19 0.25 0.06 0.00 0.00 0.00 12 1 -0.07 -0.47 -0.03 -0.14 0.02 0.03 0.00 0.00 0.00 13 1 0.22 -0.08 -0.05 -0.25 -0.20 0.03 0.00 0.00 0.00 14 1 0.28 -0.06 -0.05 0.27 -0.32 -0.06 0.00 0.00 0.00 15 1 -0.30 0.01 0.05 0.36 0.23 -0.04 0.00 0.00 0.00 16 1 -0.23 -0.04 0.01 0.00 0.03 -0.01 0.00 0.01 0.01 17 1 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 -0.02 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.33 0.48 19 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.42 0.45 0.06 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.12 -0.30 -0.41 46 47 48 A A A Frequencies -- 3104.9107 3111.8964 3115.2922 Red. masses -- 1.0899 1.0878 1.1022 Frc consts -- 6.1908 6.2068 6.3022 IR Inten -- 5.3634 42.0941 27.0451 Dip. str. -- 6.8912 53.9639 34.6336 Rot. str. -- -1.9850 12.6690 -9.0278 E-M angle -- 95.4265 66.4217 93.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 -0.02 0.02 -0.07 -0.04 0.00 0.00 0.00 8 6 -0.03 0.04 0.06 0.01 -0.02 -0.02 0.00 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.02 0.00 0.01 0.01 0.04 0.08 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.10 0.31 0.17 -0.24 0.78 0.44 0.01 -0.05 -0.03 17 1 0.30 -0.51 -0.65 -0.10 0.18 0.23 0.04 -0.07 -0.08 18 1 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.01 -0.38 0.57 19 1 0.08 0.08 0.01 -0.09 -0.09 -0.01 -0.50 -0.50 -0.08 20 1 -0.06 0.15 0.20 0.04 -0.09 -0.13 0.03 -0.03 -0.07 49 50 51 A A A Frequencies -- 3133.3996 3174.3602 3182.6507 Red. masses -- 1.1022 1.0869 1.0873 Frc consts -- 6.3759 6.4532 6.4889 IR Inten -- 45.8153 10.2306 0.8113 Dip. str. -- 58.3314 12.8573 1.0169 Rot. str. -- 5.7487 -0.1573 -0.2995 E-M angle -- 88.4061 90.8373 103.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.06 0.01 -0.01 0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.28 0.38 -0.02 -0.07 -0.09 0.00 12 1 0.00 0.00 0.00 -0.24 0.03 0.04 0.53 -0.07 -0.10 13 1 0.00 0.00 0.00 0.07 -0.16 -0.02 -0.26 0.62 0.09 14 1 0.00 0.00 0.00 0.03 0.05 0.00 -0.15 -0.20 0.01 15 1 0.00 0.00 0.00 0.30 -0.75 -0.12 0.15 -0.36 -0.06 16 1 0.02 -0.07 -0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.01 17 1 0.11 -0.18 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.25 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 -0.46 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3192.3165 3202.9966 3209.8306 Red. masses -- 1.0916 1.0941 1.0973 Frc consts -- 6.5542 6.6131 6.6608 IR Inten -- 31.5199 34.9983 16.2729 Dip. str. -- 39.3900 43.5911 20.2251 Rot. str. -- -0.2395 -0.6210 1.6222 E-M angle -- 90.2226 90.8700 84.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.03 -0.04 0.00 0.02 0.02 0.00 2 6 0.03 0.00 -0.01 -0.04 0.01 0.01 0.04 0.00 -0.01 3 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.01 4 6 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.36 0.48 -0.02 0.32 0.43 -0.02 -0.19 -0.26 0.01 12 1 -0.39 0.04 0.07 0.49 -0.06 -0.09 -0.46 0.05 0.08 13 1 -0.19 0.46 0.07 -0.02 0.03 0.01 -0.19 0.46 0.07 14 1 -0.19 -0.26 0.02 0.39 0.51 -0.04 0.39 0.51 -0.04 15 1 -0.13 0.31 0.05 -0.07 0.18 0.03 0.04 -0.10 -0.02 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 488.080932388.776612661.40709 X 0.99990 -0.01064 0.00885 Y 0.01035 0.99942 0.03234 Z -0.00919 -0.03225 0.99944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17746 0.03626 0.03254 Rotational constants (GHZ): 3.69763 0.75551 0.67812 Zero-point vibrational energy 438258.4 (Joules/Mol) 104.74626 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.03 150.15 233.54 287.03 396.50 (Kelvin) 461.68 538.26 601.94 659.04 787.00 899.55 908.91 1027.38 1097.36 1134.58 1196.21 1245.51 1265.68 1342.96 1405.16 1413.42 1444.99 1458.50 1499.70 1518.37 1555.51 1597.31 1682.37 1690.74 1715.03 1740.29 1775.35 1850.05 1918.69 1961.48 1994.23 2043.20 2111.98 2141.20 2156.46 2177.39 2216.56 2358.05 2390.30 4380.97 4467.27 4477.32 4482.21 4508.26 4567.19 4579.12 4593.03 4608.39 4618.22 Zero-point correction= 0.166924 (Hartree/Particle) Thermal correction to Energy= 0.175628 Thermal correction to Enthalpy= 0.176572 Thermal correction to Gibbs Free Energy= 0.132901 Sum of electronic and zero-point Energies= -424.034108 Sum of electronic and thermal Energies= -424.025405 Sum of electronic and thermal Enthalpies= -424.024460 Sum of electronic and thermal Free Energies= -424.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.208 33.547 91.914 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.519 Vibrational 108.431 27.585 21.803 Vibration 1 0.597 1.973 4.396 Vibration 2 0.605 1.946 3.371 Vibration 3 0.622 1.889 2.523 Vibration 4 0.638 1.841 2.138 Vibration 5 0.677 1.719 1.561 Vibration 6 0.706 1.634 1.306 Vibration 7 0.745 1.525 1.063 Vibration 8 0.781 1.430 0.898 Vibration 9 0.816 1.343 0.772 Vibration 10 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.741445D-61 -61.129921 -140.756845 Total V=0 0.446200D+16 15.649529 36.034372 Vib (Bot) 0.192697D-74 -74.715125 -172.037933 Vib (Bot) 1 0.333629D+01 0.523263 1.204859 Vib (Bot) 2 0.196479D+01 0.293316 0.675386 Vib (Bot) 3 0.124461D+01 0.095034 0.218825 Vib (Bot) 4 0.999685D+00 -0.000137 -0.000315 Vib (Bot) 5 0.699278D+00 -0.155350 -0.357706 Vib (Bot) 6 0.585519D+00 -0.232459 -0.535257 Vib (Bot) 7 0.485278D+00 -0.314010 -0.723034 Vib (Bot) 8 0.420220D+00 -0.376524 -0.866978 Vib (Bot) 9 0.371922D+00 -0.429548 -0.989071 Vib (Bot) 10 0.287729D+00 -0.541017 -1.245737 Vib (V=0) 0.115965D+03 2.064325 4.753285 Vib (V=0) 1 0.387355D+01 0.588109 1.354170 Vib (V=0) 2 0.252741D+01 0.402676 0.927196 Vib (V=0) 3 0.184129D+01 0.265122 0.610467 Vib (V=0) 4 0.161775D+01 0.208912 0.481038 Vib (V=0) 5 0.135965D+01 0.133426 0.307224 Vib (V=0) 6 0.126996D+01 0.103789 0.238982 Vib (V=0) 7 0.119677D+01 0.078012 0.179630 Vib (V=0) 8 0.115313D+01 0.061880 0.142484 Vib (V=0) 9 0.112316D+01 0.050441 0.116144 Vib (V=0) 10 0.107688D+01 0.032166 0.074066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610194D+08 7.785468 17.926703 Rotational 0.630574D+06 5.799736 13.354385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006902 0.000009192 0.000000793 2 6 0.000004290 -0.000012652 -0.000005144 3 6 -0.000009915 -0.000003063 0.000003813 4 6 0.000011253 0.000016295 0.000004983 5 6 -0.000009605 -0.000009544 -0.000003095 6 6 -0.000012843 -0.000008694 0.000000403 7 6 0.000072891 -0.000010562 -0.000027440 8 6 -0.000001672 0.000001415 0.000040727 9 8 -0.000033620 0.000010582 -0.000009416 10 6 -0.000012085 -0.000004060 -0.000014572 11 1 -0.000001507 -0.000003350 -0.000001554 12 1 0.000000825 -0.000001274 0.000000616 13 1 0.000005747 -0.000001397 0.000000738 14 1 0.000000017 -0.000004629 0.000002368 15 1 -0.000001463 -0.000001042 0.000000509 16 1 -0.000017194 0.000004446 0.000005537 17 1 -0.000001624 0.000003153 -0.000005593 18 1 0.000001202 0.000007714 0.000002679 19 1 0.000000189 0.000004824 0.000004263 20 1 -0.000001789 0.000002647 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072891 RMS 0.000013816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026214 RMS 0.000005569 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 --- 0.00178 0.00286 0.01656 0.01752 0.01763 Eigenvalues --- 0.02089 0.02304 0.02393 0.02488 0.02669 Eigenvalues --- 0.02808 0.02857 0.02909 0.03624 0.04502 Eigenvalues --- 0.04508 0.08714 0.10167 0.10553 0.11061 Eigenvalues --- 0.11589 0.12016 0.12370 0.12557 0.12854 Eigenvalues --- 0.13239 0.14286 0.15594 0.18931 0.19215 Eigenvalues --- 0.19415 0.19656 0.21480 0.23867 0.26362 Eigenvalues --- 0.29083 0.29809 0.31837 0.33732 0.33817 Eigenvalues --- 0.34026 0.34459 0.34767 0.34979 0.35631 Eigenvalues --- 0.35924 0.35998 0.36139 0.36658 0.41730 Eigenvalues --- 0.42438 0.47002 0.47091 0.50955 Angle between quadratic step and forces= 66.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016594 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 0.00001 0.00000 0.00003 0.00003 2.63965 R2 2.63782 -0.00001 0.00000 -0.00003 -0.00003 2.63780 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R4 2.64167 0.00000 0.00000 -0.00002 -0.00002 2.64165 R5 2.05214 0.00000 0.00000 0.00000 0.00000 2.05214 R6 2.63537 0.00001 0.00000 0.00003 0.00003 2.63540 R7 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R8 2.64788 -0.00001 0.00000 -0.00003 -0.00003 2.64785 R9 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R10 2.64653 0.00001 0.00000 0.00002 0.00002 2.64654 R11 2.81730 0.00001 0.00000 0.00008 0.00008 2.81739 R12 2.05438 0.00000 0.00000 0.00000 0.00000 2.05439 R13 2.79392 -0.00001 0.00000 -0.00003 -0.00003 2.79389 R14 2.72736 -0.00003 0.00000 -0.00022 -0.00022 2.72714 R15 2.06314 0.00000 0.00000 0.00002 0.00002 2.06316 R16 2.72073 0.00002 0.00000 0.00017 0.00017 2.72090 R17 2.84559 -0.00001 0.00000 -0.00005 -0.00005 2.84554 R18 2.06415 0.00000 0.00000 -0.00003 -0.00003 2.06413 R19 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R20 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R21 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A1 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A2 2.09659 0.00000 0.00000 -0.00001 -0.00001 2.09658 A3 2.09045 0.00000 0.00000 0.00001 0.00001 2.09046 A4 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08928 A5 2.09677 0.00000 0.00000 -0.00002 -0.00002 2.09675 A6 2.09710 0.00000 0.00000 0.00003 0.00003 2.09713 A7 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A8 2.09476 0.00000 0.00000 0.00003 0.00003 2.09480 A9 2.09021 0.00000 0.00000 -0.00003 -0.00003 2.09017 A10 2.09963 0.00000 0.00000 0.00001 0.00001 2.09965 A11 2.10819 -0.00001 0.00000 -0.00006 -0.00006 2.10813 A12 2.07521 0.00000 0.00000 0.00005 0.00005 2.07526 A13 2.08167 0.00000 0.00000 -0.00001 -0.00001 2.08165 A14 2.10965 -0.00001 0.00000 -0.00003 -0.00003 2.10962 A15 2.09174 0.00001 0.00000 0.00004 0.00004 2.09178 A16 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A17 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09366 A18 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A19 2.13470 -0.00001 0.00000 -0.00006 -0.00006 2.13464 A20 2.04801 -0.00001 0.00000 -0.00001 -0.00001 2.04800 A21 2.01002 -0.00001 0.00000 -0.00015 -0.00015 2.00987 A22 2.03829 0.00001 0.00000 0.00008 0.00008 2.03836 A23 1.99077 0.00001 0.00000 0.00021 0.00021 1.99098 A24 2.13752 0.00000 0.00000 -0.00006 -0.00006 2.13745 A25 2.02977 0.00000 0.00000 0.00001 0.00001 2.02978 A26 2.03529 0.00001 0.00000 -0.00007 -0.00007 2.03522 A27 1.97971 0.00000 0.00000 -0.00005 -0.00005 1.97966 A28 2.02410 0.00001 0.00000 0.00014 0.00014 2.02424 A29 1.92568 0.00001 0.00000 0.00005 0.00005 1.92573 A30 1.92873 0.00000 0.00000 0.00006 0.00006 1.92879 A31 1.93178 0.00000 0.00000 -0.00004 -0.00004 1.93174 A32 1.88564 0.00000 0.00000 -0.00004 -0.00004 1.88560 A33 1.89850 0.00000 0.00000 -0.00003 -0.00003 1.89847 A34 1.89240 0.00000 0.00000 0.00000 0.00000 1.89241 D1 -0.00169 0.00000 0.00000 0.00005 0.00005 -0.00163 D2 -3.13648 0.00000 0.00000 0.00002 0.00002 -3.13646 D3 3.13378 0.00000 0.00000 0.00004 0.00004 3.13382 D4 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00101 D5 -0.00760 0.00000 0.00000 0.00002 0.00002 -0.00758 D6 3.13433 0.00000 0.00000 0.00002 0.00002 3.13434 D7 3.14009 0.00000 0.00000 0.00003 0.00003 3.14013 D8 -0.00116 0.00000 0.00000 0.00003 0.00003 -0.00113 D9 0.00532 0.00000 0.00000 -0.00006 -0.00006 0.00526 D10 -3.13146 0.00000 0.00000 -0.00004 -0.00004 -3.13149 D11 3.14011 0.00000 0.00000 -0.00003 -0.00003 3.14008 D12 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D13 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D14 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D15 3.13710 0.00000 0.00000 -0.00003 -0.00003 3.13707 D16 0.01406 0.00000 0.00000 -0.00002 -0.00002 0.01404 D17 -0.00948 0.00000 0.00000 0.00008 0.00008 -0.00941 D18 3.11458 0.00000 0.00000 0.00008 0.00008 3.11466 D19 3.11390 0.00000 0.00000 0.00007 0.00007 3.11397 D20 -0.04522 0.00000 0.00000 0.00008 0.00008 -0.04514 D21 0.01313 0.00000 0.00000 -0.00009 -0.00009 0.01304 D22 -3.12880 0.00000 0.00000 -0.00008 -0.00008 -3.12888 D23 -3.11111 0.00000 0.00000 -0.00009 -0.00009 -3.11121 D24 0.03014 0.00000 0.00000 -0.00009 -0.00009 0.03005 D25 -0.87763 0.00000 0.00000 -0.00008 -0.00008 -0.87770 D26 0.32660 0.00001 0.00000 0.00005 0.00005 0.32665 D27 2.74560 0.00000 0.00000 0.00020 0.00020 2.74580 D28 2.24633 0.00000 0.00000 -0.00007 -0.00007 2.24627 D29 -2.83262 0.00001 0.00000 0.00006 0.00006 -2.83256 D30 -0.41362 0.00000 0.00000 0.00021 0.00021 -0.41342 D31 -2.64276 0.00000 0.00000 -0.00005 -0.00005 -2.64281 D32 0.03307 0.00001 0.00000 0.00019 0.00019 0.03326 D33 0.00993 -0.00001 0.00000 -0.00039 -0.00039 0.00954 D34 2.68576 0.00000 0.00000 -0.00015 -0.00015 2.68561 D35 1.66532 0.00000 0.00000 -0.00034 -0.00034 1.66498 D36 -2.53360 0.00001 0.00000 -0.00032 -0.00032 -2.53391 D37 -0.43696 0.00001 0.00000 -0.00030 -0.00030 -0.43726 D38 2.86922 -0.00001 0.00000 -0.00054 -0.00054 2.86868 D39 -1.32970 -0.00001 0.00000 -0.00052 -0.00052 -1.33021 D40 0.76694 -0.00001 0.00000 -0.00050 -0.00050 0.76644 D41 -1.01191 0.00000 0.00000 -0.00054 -0.00054 -1.01245 D42 1.07236 0.00000 0.00000 -0.00052 -0.00052 1.07184 D43 -3.11419 0.00000 0.00000 -0.00051 -0.00051 -3.11469 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.748696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4785 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4433 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4398 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(10,19) 1.095 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.099 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.126 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.774 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7075 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1362 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2183 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0212 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7599 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3002 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.7904 -DE/DX = 0.0 ! ! A12 A(5,4,14) 118.901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2706 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8739 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.8479 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4003 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.9581 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.6416 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.3093 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3421 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.1655 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7853 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0629 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.4706 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2972 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6137 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.429 -DE/DX = 0.0 ! ! A28 A(10,8,17) 115.9725 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.3334 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.508 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6828 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0394 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.7763 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.4267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0966 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.7071 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.5526 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0579 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4355 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5837 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.9141 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.0667 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3047 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.4192 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.9151 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.1912 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0178 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.9189 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.7425 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.8058 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.5433 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.4521 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 178.4133 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -2.5912 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.7522 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -179.2669 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.2537 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 1.7271 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -50.2843 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 18.7129 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 157.3114 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 128.7055 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -162.2974 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -23.6989 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) -151.4192 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 1.8945 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) 0.5689 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) 153.8827 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 95.4156 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -145.1645 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) -25.0361 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 164.3942 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -76.1859 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) 43.9425 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -57.978 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 61.4418 -DE/DX = 0.0 ! ! 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ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 23 minutes 4.4 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 21:10:17 2014.