Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395885/Gau-1045225.inp" -scrdir="/scratch/webmo-1704971/395885/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1045226. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) EmpiricalDispers ion=GD3BJ SCRF=(PCM,Solvent=Water) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C5H11ClBr(-1) ------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C -0.08809 1.11403 -1.03747 H -0.8972 0.88405 -1.73842 H 0.83892 1.13197 -1.61945 H -0.29239 2.06081 -0.53749 C 0.22312 -1.35413 -0.58426 C 0.29139 -1.57639 -2.10661 H 0.46001 -2.63345 -2.31227 H -0.648 -1.26297 -2.56204 H 1.11048 -0.99006 -2.52303 C 0.37521 -2.58647 0.32667 H 0.52965 -3.4745 -0.28623 H 1.23147 -2.44704 0.98658 H -0.52785 -2.71011 0.92442 H 0.80226 0.202 0.71398 H -0.9184 -0.04235 0.59174 Br 2.87806 -1.80491 -0.95151 Cl -2.05663 -2.51433 -1.08016 Add virtual bond connecting atoms Cl18 and H9 Dist= 4.53D+00. Add virtual bond connecting atoms Cl18 and H14 Dist= 4.78D+00. Add virtual bond connecting atoms Br17 and H10 Dist= 4.73D+00. Add virtual bond connecting atoms Br17 and H13 Dist= 4.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 estimate D2E/DX2 ! ! R2 R(1,6) 1.4916 estimate D2E/DX2 ! ! R3 R(1,15) 1.0928 estimate D2E/DX2 ! ! R4 R(1,16) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.0949 estimate D2E/DX2 ! ! R6 R(2,4) 1.0947 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.54 estimate D2E/DX2 ! ! R9 R(6,11) 1.54 estimate D2E/DX2 ! ! R10 R(7,8) 1.09 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! R12 R(7,10) 1.09 estimate D2E/DX2 ! ! R13 R(9,18) 2.3971 estimate D2E/DX2 ! ! R14 R(10,17) 2.5016 estimate D2E/DX2 ! ! R15 R(11,12) 1.09 estimate D2E/DX2 ! ! R16 R(11,13) 1.09 estimate D2E/DX2 ! ! R17 R(11,14) 1.09 estimate D2E/DX2 ! ! R18 R(13,17) 2.6229 estimate D2E/DX2 ! ! R19 R(14,18) 2.5286 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9159 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.6032 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.3649 estimate D2E/DX2 ! ! A4 A(6,1,15) 108.2953 estimate D2E/DX2 ! ! A5 A(6,1,16) 107.6071 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.6776 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9532 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.9512 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4713 estimate D2E/DX2 ! ! A10 A(3,2,4) 106.7899 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.7296 estimate D2E/DX2 ! ! A12 A(4,2,5) 112.8513 estimate D2E/DX2 ! ! A13 A(1,6,7) 121.6596 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.634 estimate D2E/DX2 ! ! A15 A(7,6,11) 117.7017 estimate D2E/DX2 ! ! A16 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A18 A(6,7,10) 109.4713 estimate D2E/DX2 ! ! A19 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A20 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(7,9,18) 95.6265 estimate D2E/DX2 ! ! A23 A(7,10,17) 96.6472 estimate D2E/DX2 ! ! A24 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A25 A(6,11,13) 109.4712 estimate D2E/DX2 ! ! A26 A(6,11,14) 109.4712 estimate D2E/DX2 ! ! A27 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A29 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(11,13,17) 94.423 estimate D2E/DX2 ! ! A31 A(11,14,18) 93.2892 estimate D2E/DX2 ! ! A32 A(10,17,13) 95.7597 estimate D2E/DX2 ! ! A33 A(9,18,14) 100.0912 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6538 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -58.5041 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 177.6538 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 179.9015 estimate D2E/DX2 ! ! D5 D(15,1,2,4) 63.7436 estimate D2E/DX2 ! ! D6 D(15,1,2,5) -60.0985 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -63.5161 estimate D2E/DX2 ! ! D8 D(16,1,2,4) -179.674 estimate D2E/DX2 ! ! D9 D(16,1,2,5) 56.4839 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -2.5098 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 178.3003 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -126.0184 estimate D2E/DX2 ! ! D13 D(15,1,6,11) 54.7917 estimate D2E/DX2 ! ! D14 D(16,1,6,7) 120.1828 estimate D2E/DX2 ! ! D15 D(16,1,6,11) -59.0071 estimate D2E/DX2 ! ! D16 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D17 D(1,6,7,9) -60.0001 estimate D2E/DX2 ! ! D18 D(1,6,7,10) 60.0 estimate D2E/DX2 ! ! D19 D(11,6,7,8) -0.7873 estimate D2E/DX2 ! ! D20 D(11,6,7,9) 119.2126 estimate D2E/DX2 ! ! D21 D(11,6,7,10) -120.7873 estimate D2E/DX2 ! ! D22 D(1,6,11,12) -180.0 estimate D2E/DX2 ! ! D23 D(1,6,11,13) -60.0 estimate D2E/DX2 ! ! D24 D(1,6,11,14) 60.0 estimate D2E/DX2 ! ! D25 D(7,6,11,12) 0.7789 estimate D2E/DX2 ! ! D26 D(7,6,11,13) 120.7788 estimate D2E/DX2 ! ! D27 D(7,6,11,14) -119.2211 estimate D2E/DX2 ! ! D28 D(6,7,9,18) -50.6826 estimate D2E/DX2 ! ! D29 D(8,7,9,18) 69.3174 estimate D2E/DX2 ! ! D30 D(10,7,9,18) -170.6827 estimate D2E/DX2 ! ! D31 D(6,7,10,17) 51.6337 estimate D2E/DX2 ! ! D32 D(8,7,10,17) -68.3664 estimate D2E/DX2 ! ! D33 D(9,7,10,17) 171.6337 estimate D2E/DX2 ! ! D34 D(7,9,18,14) 24.4766 estimate D2E/DX2 ! ! D35 D(7,10,17,13) -24.7706 estimate D2E/DX2 ! ! D36 D(6,11,13,17) -50.5966 estimate D2E/DX2 ! ! D37 D(12,11,13,17) 69.4034 estimate D2E/DX2 ! ! D38 D(14,11,13,17) -170.5966 estimate D2E/DX2 ! ! D39 D(6,11,14,18) 49.6259 estimate D2E/DX2 ! ! D40 D(12,11,14,18) -70.3741 estimate D2E/DX2 ! ! D41 D(13,11,14,18) 169.6259 estimate D2E/DX2 ! ! D42 D(11,13,17,10) 24.6677 estimate D2E/DX2 ! ! D43 D(11,14,18,9) -24.3975 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 105 maximum allowed number of steps= 108. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.088092 1.114030 -1.037466 3 1 0 -0.897198 0.884049 -1.738415 4 1 0 0.838921 1.131972 -1.619448 5 1 0 -0.292394 2.060806 -0.537492 6 6 0 0.223122 -1.354131 -0.584262 7 6 0 0.291391 -1.576389 -2.106609 8 1 0 0.460008 -2.633448 -2.312267 9 1 0 -0.648000 -1.262974 -2.562040 10 1 0 1.110483 -0.990059 -2.523027 11 6 0 0.375206 -2.586472 0.326674 12 1 0 0.529646 -3.474504 -0.286227 13 1 0 1.231467 -2.447044 0.986581 14 1 0 -0.527850 -2.710110 0.924421 15 1 0 0.802263 0.201995 0.713980 16 1 0 -0.918399 -0.042346 0.591736 17 35 0 2.878064 -1.804906 -0.951513 18 17 0 -2.056634 -2.514328 -1.080159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524847 0.000000 3 H 2.146764 1.094931 0.000000 4 H 2.146570 1.094705 1.757762 0.000000 5 H 2.149724 1.089999 1.786830 1.820229 0.000000 6 C 1.491582 2.528649 2.756200 2.762522 3.453945 7 C 2.647208 2.919834 2.757184 2.805768 4.004013 8 H 3.534577 3.996138 3.813673 3.847332 5.074638 9 H 2.929003 2.878884 2.313042 2.972403 3.908038 10 H 2.929002 2.840891 2.856340 2.322330 3.901050 11 C 2.633882 3.971050 4.234161 4.222469 4.773852 12 H 3.526277 4.690480 4.810584 4.805492 5.601655 13 H 2.911679 4.303400 4.801354 4.444641 4.996565 14 H 2.911679 4.320467 4.488328 4.806342 4.995425 15 H 1.092792 2.166126 3.060655 2.512188 2.493919 16 H 1.093344 2.163542 2.507640 3.058845 2.467851 17 Br 3.527934 4.162410 4.701308 3.637237 5.016667 18 Cl 3.423205 4.128191 3.650556 4.687278 4.933445 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090001 1.779963 0.000000 10 H 2.163046 1.089999 1.779962 1.779963 0.000000 11 C 1.539999 2.635936 2.640721 3.338153 3.348128 12 H 2.163045 2.640719 2.194781 3.384825 3.393098 13 H 2.163046 3.348075 3.392977 4.186541 3.801946 14 H 2.163045 3.338206 3.384950 3.776778 4.186599 15 H 2.107692 3.373331 4.161135 3.870621 3.463265 16 H 2.099243 3.331358 4.128807 3.392543 3.836179 17 Br 2.717865 2.842067 2.895709 3.914156 2.501594 18 Cl 2.605621 2.728837 2.804597 2.397104 3.799460 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.089999 1.779962 1.779962 0.000000 15 H 2.847443 3.819866 2.697394 3.208402 0.000000 16 H 2.866400 3.827187 3.249677 2.716647 1.742218 17 Br 2.917003 2.957234 2.622943 3.992339 3.333237 18 Cl 2.810379 2.870733 3.884270 2.528607 4.332509 16 17 18 16 H 0.000000 17 Br 4.461095 0.000000 18 Cl 3.193980 4.987091 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777077 1.522739 0.864923 2 6 0 -0.865169 2.636769 -0.172543 3 1 0 -1.674275 2.406788 -0.873492 4 1 0 0.061844 2.654711 -0.754525 5 1 0 -1.069472 3.583545 0.327431 6 6 0 -0.553955 0.168608 0.280661 7 6 0 -0.485686 -0.053650 -1.241686 8 1 0 -0.317069 -1.110709 -1.447344 9 1 0 -1.425077 0.259765 -1.697117 10 1 0 0.333406 0.532680 -1.658104 11 6 0 -0.401871 -1.063733 1.191597 12 1 0 -0.247431 -1.951765 0.578696 13 1 0 0.454390 -0.924305 1.851504 14 1 0 -1.304927 -1.187371 1.789344 15 1 0 0.025186 1.724734 1.578903 16 1 0 -1.695476 1.480393 1.456659 17 35 0 2.100987 -0.282167 -0.086590 18 17 0 -2.833711 -0.991589 -0.215236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8522520 0.6912535 0.5834036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 597.9893771424 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 597.9552523686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.777077 1.522739 0.864923 2 C 2 1.9255 1.100 -0.865169 2.636769 -0.172543 3 H 3 1.4430 1.100 -1.674275 2.406788 -0.873492 4 H 4 1.4430 1.100 0.061844 2.654711 -0.754525 5 H 5 1.4430 1.100 -1.069472 3.583545 0.327431 6 C 6 1.9255 1.100 -0.553955 0.168608 0.280661 7 C 7 1.9255 1.100 -0.485686 -0.053650 -1.241686 8 H 8 1.4430 1.100 -0.317069 -1.110709 -1.447344 9 H 9 1.4430 1.100 -1.425077 0.259765 -1.697117 10 H 10 1.4430 1.100 0.333406 0.532680 -1.658104 11 C 11 1.9255 1.100 -0.401871 -1.063733 1.191597 12 H 12 1.4430 1.100 -0.247431 -1.951765 0.578696 13 H 13 1.4430 1.100 0.454390 -0.924305 1.851504 14 H 14 1.4430 1.100 -1.304927 -1.187371 1.789344 15 H 15 1.4430 1.100 0.025186 1.724734 1.578903 16 H 16 1.4430 1.100 -1.695476 1.480393 1.456659 17 Br 17 2.0945 1.100 2.100987 -0.282167 -0.086590 18 Cl 18 1.9735 1.100 -2.833711 -0.991589 -0.215236 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.27D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6298803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 836 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 827 798. Error on total polarization charges = 0.03234 SCF Done: E(RB3LYP) = -3231.75794359 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.73074-101.45043 -62.38602 -56.20373 -56.20287 Alpha occ. eigenvalues -- -56.20275 -10.27713 -10.18832 -10.16437 -10.16320 Alpha occ. eigenvalues -- -10.15906 -9.36585 -8.60465 -7.12524 -7.12332 Alpha occ. eigenvalues -- -7.12305 -6.42936 -6.42656 -6.42629 -2.54078 Alpha occ. eigenvalues -- -2.54010 -2.53989 -2.53763 -2.53762 -0.83764 Alpha occ. eigenvalues -- -0.75555 -0.71311 -0.69979 -0.68063 -0.64785 Alpha occ. eigenvalues -- -0.53979 -0.47434 -0.46949 -0.43647 -0.42001 Alpha occ. eigenvalues -- -0.40961 -0.39745 -0.37433 -0.36146 -0.35958 Alpha occ. eigenvalues -- -0.34628 -0.25924 -0.25297 -0.24902 -0.24562 Alpha occ. eigenvalues -- -0.23687 -0.23015 Alpha virt. eigenvalues -- -0.08901 0.00215 0.02082 0.02401 0.02707 Alpha virt. eigenvalues -- 0.04660 0.04818 0.05171 0.05669 0.05941 Alpha virt. eigenvalues -- 0.07391 0.08152 0.08601 0.09035 0.09452 Alpha virt. eigenvalues -- 0.09710 0.10367 0.11308 0.11810 0.12508 Alpha virt. eigenvalues -- 0.13498 0.13534 0.14768 0.14967 0.15846 Alpha virt. eigenvalues -- 0.17378 0.18426 0.18929 0.19177 0.19848 Alpha virt. eigenvalues -- 0.20060 0.20654 0.22434 0.23521 0.24588 Alpha virt. eigenvalues -- 0.25095 0.25676 0.26773 0.27850 0.29425 Alpha virt. eigenvalues -- 0.30523 0.31192 0.32953 0.33606 0.37491 Alpha virt. eigenvalues -- 0.37903 0.38351 0.39324 0.39609 0.40173 Alpha virt. eigenvalues -- 0.40885 0.41976 0.43608 0.45548 0.45744 Alpha virt. eigenvalues -- 0.46638 0.47152 0.48427 0.49652 0.50070 Alpha virt. eigenvalues -- 0.50995 0.51875 0.52683 0.53649 0.54022 Alpha virt. eigenvalues -- 0.55246 0.56761 0.58045 0.58725 0.59205 Alpha virt. eigenvalues -- 0.60060 0.61242 0.63168 0.63858 0.64526 Alpha virt. eigenvalues -- 0.65159 0.65613 0.66758 0.67261 0.68678 Alpha virt. eigenvalues -- 0.70167 0.71768 0.73631 0.75317 0.75798 Alpha virt. eigenvalues -- 0.76708 0.78417 0.79527 0.84335 0.87038 Alpha virt. eigenvalues -- 0.88281 0.90976 0.91697 0.97083 0.98424 Alpha virt. eigenvalues -- 0.99800 1.04998 1.06250 1.08288 1.09388 Alpha virt. eigenvalues -- 1.12603 1.15369 1.17400 1.18808 1.19625 Alpha virt. eigenvalues -- 1.23248 1.25065 1.25866 1.30403 1.30952 Alpha virt. eigenvalues -- 1.32004 1.33348 1.34180 1.38082 1.40117 Alpha virt. eigenvalues -- 1.47426 1.47983 1.49191 1.50523 1.52689 Alpha virt. eigenvalues -- 1.61976 1.69352 1.73716 1.78425 1.79462 Alpha virt. eigenvalues -- 1.81583 1.83469 1.87761 1.89797 1.92778 Alpha virt. eigenvalues -- 1.94291 1.95121 1.99324 2.01354 2.02177 Alpha virt. eigenvalues -- 2.04284 2.06372 2.09519 2.11127 2.11897 Alpha virt. eigenvalues -- 2.13241 2.18025 2.19839 2.22343 2.23709 Alpha virt. eigenvalues -- 2.25426 2.27986 2.30557 2.32643 2.35104 Alpha virt. eigenvalues -- 2.35538 2.35949 2.37578 2.38555 2.40386 Alpha virt. eigenvalues -- 2.41607 2.42454 2.44290 2.44872 2.45899 Alpha virt. eigenvalues -- 2.48129 2.49131 2.51297 2.54116 2.58436 Alpha virt. eigenvalues -- 2.60709 2.64389 2.65372 2.71222 2.73266 Alpha virt. eigenvalues -- 2.75141 2.79762 2.80538 2.82181 2.83534 Alpha virt. eigenvalues -- 2.86537 2.93050 2.95639 3.11132 3.12480 Alpha virt. eigenvalues -- 3.16716 3.18957 3.23282 3.26279 3.26813 Alpha virt. eigenvalues -- 3.27538 3.31588 3.31824 3.34503 3.41463 Alpha virt. eigenvalues -- 3.42816 3.47499 3.48465 3.52657 3.54449 Alpha virt. eigenvalues -- 3.57120 3.57738 3.61247 3.64742 3.65742 Alpha virt. eigenvalues -- 3.67076 3.70959 3.73777 3.76676 3.80164 Alpha virt. eigenvalues -- 3.94195 4.02620 4.04156 4.19640 4.20488 Alpha virt. eigenvalues -- 4.21958 4.25786 4.26295 4.29996 4.41877 Alpha virt. eigenvalues -- 4.43004 4.47732 4.63571 6.29464 6.29887 Alpha virt. eigenvalues -- 6.37105 6.39413 6.41204 6.94529 7.65858 Alpha virt. eigenvalues -- 7.67293 7.76679 9.89114 23.65238 23.94440 Alpha virt. eigenvalues -- 23.95359 24.09798 24.10370 25.99333 26.05102 Alpha virt. eigenvalues -- 26.37140 48.15813 215.88593 289.87511 289.89007 Alpha virt. eigenvalues -- 289.971871020.98756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.127764 -0.079218 -0.053108 -0.076074 -0.014497 -0.300636 2 C -0.079218 5.426271 0.428961 0.439745 0.382118 0.225306 3 H -0.053108 0.428961 0.554743 -0.035861 -0.025261 -0.000356 4 H -0.076074 0.439745 -0.035861 0.550015 -0.022019 0.014513 5 H -0.014497 0.382118 -0.025261 -0.022019 0.548335 0.002564 6 C -0.300636 0.225306 -0.000356 0.014513 0.002564 5.692297 7 C 0.124354 -0.219445 -0.004397 -0.006763 0.008606 -0.269649 8 H 0.025341 0.004742 0.000207 0.000135 -0.000038 -0.015088 9 H 0.023373 -0.020241 0.000634 -0.001062 0.000068 -0.087047 10 H -0.033844 0.010816 -0.001736 0.000267 0.000148 0.001162 11 C -0.238961 -0.103706 0.003828 0.002302 -0.000322 -0.002507 12 H 0.028908 -0.002088 -0.000010 0.000002 0.000009 -0.034464 13 H -0.022167 -0.001086 0.000016 0.000032 0.000002 -0.032984 14 H -0.019501 -0.000415 0.000025 0.000018 -0.000011 -0.024028 15 H 0.423328 -0.033135 0.007088 -0.006609 -0.004744 -0.043695 16 H 0.398842 -0.038752 -0.006736 0.007078 -0.004549 -0.016850 17 Br -0.049279 0.001226 0.000437 0.003179 -0.000172 0.219380 18 Cl 0.007060 0.041427 0.001856 -0.000170 -0.000194 -0.176503 7 8 9 10 11 12 1 C 0.124354 0.025341 0.023373 -0.033844 -0.238961 0.028908 2 C -0.219445 0.004742 -0.020241 0.010816 -0.103706 -0.002088 3 H -0.004397 0.000207 0.000634 -0.001736 0.003828 -0.000010 4 H -0.006763 0.000135 -0.001062 0.000267 0.002302 0.000002 5 H 0.008606 -0.000038 0.000068 0.000148 -0.000322 0.000009 6 C -0.269649 -0.015088 -0.087047 0.001162 -0.002507 -0.034464 7 C 6.098229 0.425000 0.459846 0.382881 -0.117028 -0.018240 8 H 0.425000 0.526321 -0.028456 -0.026180 -0.039502 0.000568 9 H 0.459846 -0.028456 0.557717 -0.039128 0.009467 0.000382 10 H 0.382881 -0.026180 -0.039128 0.559396 0.018066 0.000335 11 C -0.117028 -0.039502 0.009467 0.018066 5.923980 0.428487 12 H -0.018240 0.000568 0.000382 0.000335 0.428487 0.523945 13 H 0.025258 0.000480 -0.000460 -0.000057 0.407649 -0.026193 14 H 0.002467 0.000507 0.000451 -0.000480 0.418027 -0.029065 15 H 0.007561 -0.000071 -0.000212 -0.000521 -0.003579 -0.000162 16 H 0.007422 -0.000117 -0.000728 -0.000039 -0.003684 -0.000186 17 Br -0.180327 -0.012322 0.020105 -0.051061 -0.154328 -0.011663 18 Cl -0.113112 -0.006876 -0.054772 0.018295 -0.039961 -0.006221 13 14 15 16 17 18 1 C -0.022167 -0.019501 0.423328 0.398842 -0.049279 0.007060 2 C -0.001086 -0.000415 -0.033135 -0.038752 0.001226 0.041427 3 H 0.000016 0.000025 0.007088 -0.006736 0.000437 0.001856 4 H 0.000032 0.000018 -0.006609 0.007078 0.003179 -0.000170 5 H 0.000002 -0.000011 -0.004744 -0.004549 -0.000172 -0.000194 6 C -0.032984 -0.024028 -0.043695 -0.016850 0.219380 -0.176503 7 C 0.025258 0.002467 0.007561 0.007422 -0.180327 -0.113112 8 H 0.000480 0.000507 -0.000071 -0.000117 -0.012322 -0.006876 9 H -0.000460 0.000451 -0.000212 -0.000728 0.020105 -0.054772 10 H -0.000057 -0.000480 -0.000521 -0.000039 -0.051061 0.018295 11 C 0.407649 0.418027 -0.003579 -0.003684 -0.154328 -0.039961 12 H -0.026193 -0.029065 -0.000162 -0.000186 -0.011663 -0.006221 13 H 0.544485 -0.033709 0.001468 0.000458 -0.040310 0.014032 14 H -0.033709 0.549423 0.000511 0.001897 0.018158 -0.041631 15 H 0.001468 0.000511 0.535033 -0.031345 -0.009453 0.002105 16 H 0.000458 0.001897 -0.031345 0.531253 0.004536 -0.007055 17 Br -0.040310 0.018158 -0.009453 0.004536 36.011185 0.001160 18 Cl 0.014032 -0.041631 0.002105 -0.007055 0.001160 18.222666 Mulliken charges: 1 1 C -0.271686 2 C -0.462525 3 H 0.129672 4 H 0.131271 5 H 0.129958 6 C 0.848585 7 C -0.612663 8 H 0.145348 9 H 0.160063 10 H 0.161681 11 C -0.508227 12 H 0.145657 13 H 0.163084 14 H 0.157356 15 H 0.156430 16 H 0.158556 17 Br -0.770451 18 Cl -0.862107 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043300 2 C -0.071625 6 C 0.848585 7 C -0.145572 11 C -0.042129 17 Br -0.770451 18 Cl -0.862107 Electronic spatial extent (au): = 1908.6461 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2107 Y= 5.5960 Z= 2.0351 Tot= 6.0764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0846 YY= -72.0200 ZZ= -68.9970 XY= -10.4000 XZ= -2.6229 YZ= 0.4821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3841 YY= 15.6806 ZZ= 18.7035 XY= -10.4000 XZ= -2.6229 YZ= 0.4821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.5030 YYY= 6.6664 ZZZ= 2.0915 XYY= 27.2005 XXY= 40.0635 XXZ= 9.1033 XZZ= 17.5692 YZZ= 1.7455 YYZ= 4.4172 XYZ= 1.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.5409 YYYY= -687.1479 ZZZZ= -312.3386 XXXY= -122.1958 XXXZ= -28.5985 YYYX= -46.7033 YYYZ= 14.3162 ZZZX= -8.7269 ZZZY= 3.4533 XXYY= -412.5263 XXZZ= -312.0440 YYZZ= -164.5900 XXYZ= -5.4581 YYXZ= -9.3467 ZZXY= -10.9968 N-N= 5.979552523686D+02 E-N=-8.917730818337D+03 KE= 3.226949745084D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904935 -0.003291091 -0.006307439 2 6 -0.002011444 -0.008549240 -0.002040836 3 1 0.000307229 0.004893560 0.001898207 4 1 -0.001843089 0.007434268 0.002916223 5 1 0.002999528 0.001533934 -0.004062340 6 6 0.006531888 -0.039618578 -0.015823709 7 6 -0.002053423 0.014743088 0.002527084 8 1 -0.000989056 0.005237023 -0.000410441 9 1 0.005037236 0.001068415 -0.001208575 10 1 -0.005701780 -0.000711740 -0.001868962 11 6 -0.002350725 0.015012606 0.004936087 12 1 -0.000630733 0.002875031 0.003851274 13 1 -0.003652689 -0.000733855 0.001249720 14 1 0.002738716 0.000596036 0.001220407 15 1 0.000441734 -0.002608590 0.001596825 16 1 -0.000270792 -0.002658328 0.001552663 17 35 0.029233149 0.006615030 0.005430595 18 17 -0.028690683 -0.001837571 0.004543219 ------------------------------------------------------------------- Cartesian Forces: Max 0.039618578 RMS 0.009165921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023198330 RMS 0.007340115 Search for a saddle point. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00389 0.00437 0.00663 0.00770 Eigenvalues --- 0.00877 0.01794 0.02844 0.03058 0.03417 Eigenvalues --- 0.03703 0.03870 0.04024 0.04988 0.05356 Eigenvalues --- 0.05762 0.06050 0.07399 0.07405 0.08225 Eigenvalues --- 0.08889 0.09781 0.11164 0.12539 0.12670 Eigenvalues --- 0.13043 0.16000 0.16000 0.16000 0.18679 Eigenvalues --- 0.19938 0.21925 0.24997 0.26402 0.27001 Eigenvalues --- 0.29904 0.33277 0.33975 0.34218 0.34249 Eigenvalues --- 0.34257 0.34275 0.34362 0.34429 0.34492 Eigenvalues --- 0.34813 0.34813 0.34813 Eigenvectors required to have negative eigenvalues: D43 D34 D16 D18 D17 1 0.23719 -0.23410 0.22650 0.22289 0.22277 D42 D35 D22 D23 D24 1 0.21957 -0.21662 -0.21656 -0.21315 -0.21294 RFO step: Lambda0=3.110322828D-03 Lambda=-3.76792429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.09029242 RMS(Int)= 0.00658111 Iteration 2 RMS(Cart)= 0.00823608 RMS(Int)= 0.00085900 Iteration 3 RMS(Cart)= 0.00006677 RMS(Int)= 0.00085644 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00085644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88154 0.00479 0.00000 0.00842 0.00842 2.88996 R2 2.81868 -0.00477 0.00000 -0.00762 -0.00762 2.81106 R3 2.06508 0.00088 0.00000 0.00136 0.00136 2.06644 R4 2.06612 0.00117 0.00000 0.00182 0.00182 2.06794 R5 2.06912 -0.00247 0.00000 -0.00384 -0.00384 2.06528 R6 2.06869 -0.00299 0.00000 -0.00465 -0.00465 2.06404 R7 2.05980 -0.00109 0.00000 -0.00168 -0.00168 2.05812 R8 2.91018 -0.02320 0.00000 -0.03095 -0.03133 2.87885 R9 2.91018 -0.02293 0.00000 -0.03079 -0.03126 2.87891 R10 2.05980 -0.00515 0.00000 -0.00790 -0.00790 2.05190 R11 2.05980 0.00477 0.00000 0.00934 0.00923 2.06903 R12 2.05980 0.00439 0.00000 0.01035 0.01011 2.06991 R13 4.52987 0.01865 0.00000 0.15296 0.15300 4.68287 R14 4.72733 0.01938 0.00000 0.13867 0.13891 4.86624 R15 2.05980 -0.00460 0.00000 -0.00705 -0.00705 2.05275 R16 2.05980 0.00450 0.00000 0.01081 0.01062 2.07042 R17 2.05980 0.00494 0.00000 0.00984 0.00988 2.06968 R18 4.95664 0.01380 0.00000 0.09062 0.09098 5.04763 R19 4.77837 0.01242 0.00000 0.10906 0.10912 4.88750 A1 1.98821 0.01143 0.00000 0.02778 0.02776 2.01597 A2 1.93039 -0.00114 0.00000 0.00171 0.00179 1.93218 A3 1.92623 -0.00093 0.00000 0.00265 0.00272 1.92895 A4 1.89011 -0.00554 0.00000 -0.01558 -0.01572 1.87439 A5 1.87810 -0.00541 0.00000 -0.01491 -0.01507 1.86303 A6 1.84442 0.00065 0.00000 -0.00466 -0.00481 1.83961 A7 1.90159 0.00413 0.00000 0.01570 0.01552 1.91711 A8 1.90156 0.00549 0.00000 0.01667 0.01652 1.91808 A9 1.91063 0.00318 0.00000 0.00575 0.00574 1.91638 A10 1.86384 -0.00130 0.00000 0.00406 0.00374 1.86757 A11 1.91514 -0.00399 0.00000 -0.01261 -0.01265 1.90250 A12 1.96963 -0.00721 0.00000 -0.02811 -0.02808 1.94154 A13 2.12336 -0.00183 0.00000 -0.01722 -0.01656 2.10680 A14 2.10546 -0.01386 0.00000 -0.04194 -0.04128 2.06418 A15 2.05428 0.01569 0.00000 0.05869 0.05669 2.11097 A16 1.91063 -0.00284 0.00000 -0.00684 -0.00708 1.90355 A17 1.91063 -0.00282 0.00000 -0.00606 -0.00649 1.90414 A18 1.91063 -0.00289 0.00000 -0.00122 -0.00152 1.90911 A19 1.91063 0.00085 0.00000 0.00698 0.00659 1.91722 A20 1.91063 0.00092 0.00000 0.00787 0.00806 1.91869 A21 1.91063 0.00677 0.00000 -0.00073 0.00036 1.91100 A22 1.66900 0.01348 0.00000 0.04771 0.04497 1.71397 A23 1.68681 0.01361 0.00000 0.04464 0.04344 1.73025 A24 1.91063 -0.00285 0.00000 -0.00396 -0.00433 1.90630 A25 1.91063 -0.00157 0.00000 0.00353 0.00348 1.91411 A26 1.91063 -0.00110 0.00000 0.00044 0.00004 1.91067 A27 1.91063 0.00128 0.00000 0.00937 0.00952 1.92016 A28 1.91063 0.00125 0.00000 0.00901 0.00865 1.91929 A29 1.91063 0.00298 0.00000 -0.01840 -0.01737 1.89327 A30 1.64799 0.01280 0.00000 0.04450 0.04351 1.69150 A31 1.62820 0.01234 0.00000 0.04663 0.04425 1.67246 A32 1.67132 -0.01634 0.00000 -0.06312 -0.06228 1.60904 A33 1.74692 -0.01688 0.00000 -0.03680 -0.04010 1.70682 D1 1.00625 0.00149 0.00000 0.00925 0.00933 1.01558 D2 -1.02109 -0.00226 0.00000 -0.01344 -0.01353 -1.03462 D3 3.10064 0.00104 0.00000 0.00686 0.00688 3.10752 D4 3.13987 0.00164 0.00000 0.01023 0.01036 -3.13295 D5 1.11254 -0.00211 0.00000 -0.01245 -0.01250 1.10003 D6 -1.04892 0.00119 0.00000 0.00784 0.00791 -1.04101 D7 -1.10857 0.00118 0.00000 0.00716 0.00718 -1.10138 D8 -3.13590 -0.00256 0.00000 -0.01553 -0.01568 3.13161 D9 0.98583 0.00073 0.00000 0.00477 0.00473 0.99056 D10 -0.04380 -0.00015 0.00000 -0.02220 -0.02166 -0.06546 D11 3.11193 -0.00025 0.00000 0.01768 0.01713 3.12906 D12 -2.19944 -0.00241 0.00000 -0.03189 -0.03120 -2.23064 D13 0.95630 -0.00251 0.00000 0.00798 0.00758 0.96388 D14 2.09759 0.00227 0.00000 -0.01132 -0.01092 2.08667 D15 -1.02987 0.00217 0.00000 0.02855 0.02787 -1.00200 D16 -3.14159 0.00012 0.00000 0.08203 0.08261 -3.05898 D17 -1.04720 -0.00231 0.00000 0.08268 0.08243 -0.96477 D18 1.04720 0.00249 0.00000 0.07732 0.07801 1.12520 D19 -0.01374 -0.00001 0.00000 0.04251 0.04199 0.02825 D20 2.08065 -0.00243 0.00000 0.04316 0.04182 2.12247 D21 -2.10814 0.00237 0.00000 0.03780 0.03739 -2.07074 D22 -3.14159 -0.00001 0.00000 -0.07796 -0.07845 3.06315 D23 -1.04720 -0.00115 0.00000 -0.06675 -0.06730 -1.11450 D24 1.04720 0.00087 0.00000 -0.08684 -0.08640 0.96079 D25 0.01359 0.00001 0.00000 -0.03906 -0.03898 -0.02539 D26 2.10799 -0.00112 0.00000 -0.02785 -0.02784 2.08015 D27 -2.08080 0.00090 0.00000 -0.04794 -0.04694 -2.12774 D28 -0.88458 0.00811 0.00000 0.13299 0.13443 -0.75015 D29 1.20982 0.00342 0.00000 0.12518 0.12580 1.33562 D30 -2.97897 0.00923 0.00000 0.13865 0.14002 -2.83895 D31 0.90118 -0.00847 0.00000 -0.00318 -0.00310 0.89808 D32 -1.19322 -0.00378 0.00000 0.00112 0.00159 -1.19163 D33 2.99557 -0.00954 0.00000 -0.01180 -0.01174 2.98383 D34 0.42720 -0.00088 0.00000 -0.13262 -0.13085 0.29635 D35 -0.43233 0.00088 0.00000 -0.02704 -0.02589 -0.45822 D36 -0.88308 0.00773 0.00000 -0.00481 -0.00514 -0.88821 D37 1.21132 0.00406 0.00000 -0.00176 -0.00241 1.20890 D38 -2.97747 0.00821 0.00000 0.00375 0.00326 -2.97421 D39 0.86613 -0.00726 0.00000 -0.12285 -0.12473 0.74140 D40 -1.22826 -0.00387 0.00000 -0.12379 -0.12476 -1.35302 D41 2.96053 -0.00803 0.00000 -0.12952 -0.13098 2.82955 D42 0.43053 -0.00128 0.00000 0.02792 0.02663 0.45717 D43 -0.42582 0.00137 0.00000 0.13432 0.13138 -0.29444 Item Value Threshold Converged? Maximum Force 0.023198 0.000450 NO RMS Force 0.007340 0.000300 NO Maximum Displacement 0.604891 0.001800 NO RMS Displacement 0.094973 0.001200 NO Predicted change in Energy=-1.827346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027228 -0.058587 -0.034132 2 6 0 -0.140556 1.088252 -1.039462 3 1 0 -0.929104 0.869884 -1.763986 4 1 0 0.791469 1.183930 -1.600868 5 1 0 -0.383980 2.013053 -0.518261 6 6 0 0.258608 -1.396499 -0.618169 7 6 0 0.336537 -1.585899 -2.127759 8 1 0 0.469211 -2.641162 -2.346444 9 1 0 -0.592168 -1.225924 -2.582400 10 1 0 1.182709 -1.013414 -2.522777 11 6 0 0.400911 -2.581585 0.328529 12 1 0 0.527166 -3.490525 -0.252734 13 1 0 1.267886 -2.430279 0.981093 14 1 0 -0.494901 -2.658961 0.953875 15 1 0 0.752750 0.149525 0.703497 16 1 0 -0.952726 -0.157041 0.541423 17 35 0 3.029522 -1.874394 -0.948245 18 17 0 -2.184103 -2.194233 -0.948713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529304 0.000000 3 H 2.160516 1.092899 0.000000 4 H 2.160735 1.092246 1.756588 0.000000 5 H 2.157161 1.089111 1.776464 1.800322 0.000000 6 C 1.487551 2.551627 2.803577 2.812161 3.471015 7 C 2.616922 2.926276 2.786584 2.855965 4.007753 8 H 3.501846 3.998567 3.823871 3.910379 5.072662 9 H 2.859283 2.817804 2.275025 2.947075 3.846425 10 H 2.927285 2.892793 2.929561 2.414810 3.953745 11 C 2.584636 3.953769 4.249729 4.249025 4.737490 12 H 3.483295 4.693612 4.839192 4.872151 5.584807 13 H 2.886681 4.294928 4.822167 4.467214 4.971914 14 H 2.820783 4.259173 4.475270 4.790539 4.899714 15 H 1.093515 2.171891 3.071811 2.526181 2.501517 16 H 1.094305 2.170155 2.523894 3.070803 2.481071 17 Br 3.671033 4.339929 4.885409 3.845536 5.191255 18 Cl 3.170103 3.867690 3.410060 4.548772 4.596411 6 7 8 9 10 6 C 0.000000 7 C 1.523419 0.000000 8 H 2.140204 1.085820 0.000000 9 H 2.147352 1.094885 1.784685 0.000000 10 H 2.151337 1.095347 1.785984 1.788548 0.000000 11 C 1.523456 2.651205 2.676508 3.361181 3.346687 12 H 2.142572 2.679488 2.260176 3.436375 3.423290 13 H 2.155223 3.353408 3.428535 4.196279 3.780459 14 H 2.152419 3.367375 3.438303 3.816844 4.196344 15 H 2.093124 3.346781 4.143727 3.807596 3.456319 16 H 2.085243 3.290648 4.066022 3.321262 3.831811 17 Br 2.831131 2.954091 3.016304 4.025868 2.575104 18 Cl 2.590845 2.848482 3.032074 2.478068 3.899672 11 12 13 14 15 11 C 0.000000 12 H 1.086269 0.000000 13 H 1.095617 1.787489 0.000000 14 H 1.095227 1.786624 1.777766 0.000000 15 H 2.779092 3.770310 2.645338 3.083328 0.000000 16 H 2.784972 3.732678 3.208120 2.576688 1.740373 17 Br 3.006637 3.058987 2.671089 4.081073 3.465284 18 Cl 2.909242 3.084759 3.961830 2.586352 4.104645 16 17 18 16 H 0.000000 17 Br 4.585489 0.000000 18 Cl 2.808370 5.223427 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982468 1.307805 0.875032 2 6 0 -1.179975 2.499642 -0.062670 3 1 0 -1.931111 2.256576 -0.818408 4 1 0 -0.249736 2.712839 -0.593899 5 1 0 -1.516609 3.365038 0.506478 6 6 0 -0.564813 0.039419 0.219615 7 6 0 -0.440544 -0.048856 -1.296159 8 1 0 -0.208219 -1.072502 -1.573969 9 1 0 -1.389086 0.253807 -1.751610 10 1 0 0.357610 0.620378 -1.635074 11 6 0 -0.333833 -1.184229 1.097254 12 1 0 -0.114131 -2.040654 0.466184 13 1 0 0.502892 -0.996368 1.779145 14 1 0 -1.230928 -1.379928 1.694284 15 1 0 -0.239187 1.539101 1.643023 16 1 0 -1.906231 1.091562 1.420378 17 35 0 2.243989 -0.167083 -0.068984 18 17 0 -2.917946 -0.952038 -0.218853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0297392 0.6250433 0.5472406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 587.9986332895 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 587.9647168757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.982468 1.307805 0.875032 2 C 2 1.9255 1.100 -1.179975 2.499642 -0.062670 3 H 3 1.4430 1.100 -1.931111 2.256576 -0.818408 4 H 4 1.4430 1.100 -0.249736 2.712839 -0.593899 5 H 5 1.4430 1.100 -1.516609 3.365038 0.506478 6 C 6 1.9255 1.100 -0.564813 0.039419 0.219615 7 C 7 1.9255 1.100 -0.440544 -0.048856 -1.296159 8 H 8 1.4430 1.100 -0.208219 -1.072502 -1.573969 9 H 9 1.4430 1.100 -1.389086 0.253807 -1.751610 10 H 10 1.4430 1.100 0.357610 0.620378 -1.635074 11 C 11 1.9255 1.100 -0.333833 -1.184229 1.097254 12 H 12 1.4430 1.100 -0.114131 -2.040654 0.466184 13 H 13 1.4430 1.100 0.502892 -0.996368 1.779145 14 H 14 1.4430 1.100 -1.230928 -1.379928 1.694284 15 H 15 1.4430 1.100 -0.239187 1.539101 1.643023 16 H 16 1.4430 1.100 -1.906231 1.091562 1.420378 17 Br 17 2.0945 1.100 2.243989 -0.167083 -0.068984 18 Cl 18 1.9735 1.100 -2.917946 -0.952038 -0.218853 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999353 -0.025975 0.003464 -0.024628 Ang= -4.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 818 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1108 751. Error on total polarization charges = 0.03251 SCF Done: E(RB3LYP) = -3231.77429687 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004763615 0.003488432 -0.002947753 2 6 -0.000929224 -0.008327099 -0.000559591 3 1 -0.000586112 0.002678407 0.001663384 4 1 -0.000511126 0.004812409 0.001960669 5 1 0.002144197 0.001463385 -0.001883650 6 6 -0.013155815 -0.024491698 -0.009693789 7 6 -0.000478133 0.010638162 0.003838913 8 1 0.000556646 0.001375651 -0.002585595 9 1 0.007162083 -0.000725219 0.000653589 10 1 -0.007100881 -0.003086213 -0.000368827 11 6 -0.001040364 0.011169717 0.004396796 12 1 0.000583126 -0.000896674 0.003090531 13 1 -0.005187790 -0.001596573 -0.002680480 14 1 0.004438057 0.000725037 -0.002166735 15 1 0.001416982 -0.000372665 0.001218694 16 1 0.002251128 -0.001115049 0.000477895 17 35 0.021736126 0.004668871 0.003349599 18 17 -0.016062516 -0.000408880 0.002236352 ------------------------------------------------------------------- Cartesian Forces: Max 0.024491698 RMS 0.006489886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014253236 RMS 0.004567310 Search for a saddle point. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00027 0.00437 0.00511 0.00770 0.00862 Eigenvalues --- 0.01631 0.02339 0.02826 0.03054 0.03349 Eigenvalues --- 0.03714 0.04006 0.04295 0.04981 0.05354 Eigenvalues --- 0.05757 0.06040 0.07400 0.07404 0.08238 Eigenvalues --- 0.09040 0.09792 0.11147 0.12560 0.12753 Eigenvalues --- 0.13042 0.15983 0.15997 0.16004 0.18728 Eigenvalues --- 0.20299 0.21910 0.24969 0.26281 0.26990 Eigenvalues --- 0.29955 0.33327 0.33974 0.34211 0.34249 Eigenvalues --- 0.34251 0.34275 0.34417 0.34483 0.34602 Eigenvalues --- 0.34813 0.34813 0.34900 Eigenvectors required to have negative eigenvalues: D42 D35 D36 D31 D43 1 0.25890 -0.25613 -0.22427 0.22306 0.22115 D34 D33 D38 D37 D32 1 -0.21792 0.21489 -0.21322 -0.21119 0.21045 RFO step: Lambda0=1.914109140D-03 Lambda=-2.14213302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.10725494 RMS(Int)= 0.01156384 Iteration 2 RMS(Cart)= 0.01404784 RMS(Int)= 0.00220523 Iteration 3 RMS(Cart)= 0.00021203 RMS(Int)= 0.00219479 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00219479 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00219479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88996 -0.00031 0.00000 -0.00008 -0.00008 2.88988 R2 2.81106 0.00069 0.00000 0.00082 0.00082 2.81189 R3 2.06644 0.00177 0.00000 0.00335 0.00335 2.06980 R4 2.06794 -0.00156 0.00000 -0.00277 -0.00277 2.06517 R5 2.06528 -0.00122 0.00000 -0.00252 -0.00252 2.06276 R6 2.06404 -0.00102 0.00000 -0.00220 -0.00220 2.06185 R7 2.05812 -0.00014 0.00000 -0.00036 -0.00036 2.05776 R8 2.87885 -0.01408 0.00000 -0.02205 -0.02358 2.85527 R9 2.87891 -0.01425 0.00000 -0.02278 -0.02437 2.85454 R10 2.05190 -0.00075 0.00000 -0.00188 -0.00188 2.05002 R11 2.06903 -0.00179 0.00000 0.00065 0.00024 2.06927 R12 2.06991 0.00016 0.00000 0.00267 0.00208 2.07198 R13 4.68287 0.01003 0.00000 0.10106 0.10163 4.78450 R14 4.86624 0.01284 0.00000 0.17638 0.17700 5.04324 R15 2.05275 -0.00084 0.00000 -0.00199 -0.00199 2.05076 R16 2.07042 0.00016 0.00000 0.00334 0.00293 2.07335 R17 2.06968 -0.00097 0.00000 0.00265 0.00220 2.07188 R18 5.04763 0.00967 0.00000 0.14197 0.14267 5.19029 R19 4.88750 0.00712 0.00000 0.05727 0.05794 4.94544 A1 2.01597 0.00615 0.00000 0.02059 0.02056 2.03653 A2 1.93218 -0.00111 0.00000 -0.00134 -0.00129 1.93089 A3 1.92895 -0.00038 0.00000 0.00341 0.00341 1.93236 A4 1.87439 -0.00280 0.00000 -0.01126 -0.01129 1.86310 A5 1.86303 -0.00266 0.00000 -0.00879 -0.00890 1.85413 A6 1.83961 0.00022 0.00000 -0.00534 -0.00540 1.83421 A7 1.91711 0.00185 0.00000 0.01148 0.01134 1.92845 A8 1.91808 0.00344 0.00000 0.01425 0.01413 1.93221 A9 1.91638 0.00147 0.00000 0.00191 0.00192 1.91830 A10 1.86757 -0.00027 0.00000 0.00756 0.00731 1.87488 A11 1.90250 -0.00204 0.00000 -0.00943 -0.00943 1.89307 A12 1.94154 -0.00449 0.00000 -0.02549 -0.02546 1.91608 A13 2.10680 0.00075 0.00000 -0.01067 -0.00889 2.09791 A14 2.06418 -0.00725 0.00000 -0.03227 -0.03045 2.03374 A15 2.11097 0.00668 0.00000 0.04236 0.03874 2.14971 A16 1.90355 0.00049 0.00000 0.00799 0.00771 1.91126 A17 1.90414 -0.00014 0.00000 0.00345 0.00341 1.90755 A18 1.90911 -0.00316 0.00000 0.00054 -0.00260 1.90651 A19 1.91722 -0.00052 0.00000 0.00257 0.00268 1.91990 A20 1.91869 0.00023 0.00000 0.00433 0.00374 1.92243 A21 1.91100 0.00306 0.00000 -0.01878 -0.01499 1.89600 A22 1.71397 0.00607 0.00000 0.03270 0.02916 1.74313 A23 1.73025 0.01184 0.00000 0.06145 0.05220 1.78245 A24 1.90630 0.00087 0.00000 0.01116 0.01077 1.91706 A25 1.91411 -0.00297 0.00000 0.00259 -0.00080 1.91331 A26 1.91067 -0.00026 0.00000 0.00389 0.00425 1.91492 A27 1.92016 0.00032 0.00000 0.00556 0.00511 1.92526 A28 1.91929 -0.00055 0.00000 0.00291 0.00285 1.92214 A29 1.89327 0.00257 0.00000 -0.02630 -0.02263 1.87064 A30 1.69150 0.01175 0.00000 0.06416 0.05563 1.74713 A31 1.67246 0.00603 0.00000 0.03499 0.03137 1.70382 A32 1.60904 -0.01357 0.00000 -0.03043 -0.03754 1.57150 A33 1.70682 -0.01066 0.00000 -0.05758 -0.05778 1.64905 D1 1.01558 0.00143 0.00000 0.00922 0.00930 1.02488 D2 -1.03462 -0.00139 0.00000 -0.01531 -0.01537 -1.04999 D3 3.10752 0.00099 0.00000 0.00594 0.00596 3.11348 D4 -3.13295 0.00140 0.00000 0.00850 0.00859 -3.12437 D5 1.10003 -0.00142 0.00000 -0.01603 -0.01609 1.08395 D6 -1.04101 0.00096 0.00000 0.00522 0.00525 -1.03576 D7 -1.10138 0.00077 0.00000 0.00320 0.00323 -1.09815 D8 3.13161 -0.00204 0.00000 -0.02133 -0.02144 3.11017 D9 0.99056 0.00033 0.00000 -0.00008 -0.00011 0.99046 D10 -0.06546 0.00214 0.00000 -0.01096 -0.01048 -0.07594 D11 3.12906 -0.00176 0.00000 0.00000 -0.00048 3.12857 D12 -2.23064 0.00149 0.00000 -0.01476 -0.01421 -2.24485 D13 0.96388 -0.00242 0.00000 -0.00379 -0.00421 0.95967 D14 2.08667 0.00375 0.00000 0.00057 0.00099 2.08765 D15 -1.00200 -0.00016 0.00000 0.01153 0.01099 -0.99101 D16 -3.05898 -0.00308 0.00000 -0.04531 -0.04579 -3.10478 D17 -0.96477 -0.00350 0.00000 -0.03533 -0.03576 -1.00053 D18 1.12520 -0.00175 0.00000 -0.05580 -0.05350 1.07170 D19 0.02825 0.00050 0.00000 -0.05890 -0.05871 -0.03045 D20 2.12247 0.00008 0.00000 -0.04891 -0.04868 2.07379 D21 -2.07074 0.00183 0.00000 -0.06938 -0.06641 -2.13716 D22 3.06315 0.00311 0.00000 0.04005 0.04098 3.10413 D23 -1.11450 0.00221 0.00000 0.05541 0.05356 -1.06094 D24 0.96079 0.00340 0.00000 0.02723 0.02807 0.98886 D25 -0.02539 -0.00061 0.00000 0.05272 0.05290 0.02751 D26 2.08015 -0.00152 0.00000 0.06809 0.06547 2.14562 D27 -2.12774 -0.00032 0.00000 0.03990 0.03998 -2.08776 D28 -0.75015 0.00183 0.00000 -0.04932 -0.04993 -0.80008 D29 1.33562 0.00204 0.00000 -0.03590 -0.03673 1.29888 D30 -2.83895 0.00393 0.00000 -0.04080 -0.03989 -2.87884 D31 0.89808 -0.00475 0.00000 -0.18763 -0.19114 0.70694 D32 -1.19163 -0.00354 0.00000 -0.20043 -0.20130 -1.39293 D33 2.98383 -0.00498 0.00000 -0.19444 -0.19747 2.78636 D34 0.29635 0.00113 0.00000 0.08043 0.07861 0.37496 D35 -0.45822 0.00231 0.00000 0.20848 0.20392 -0.25430 D36 -0.88821 0.00436 0.00000 0.17942 0.18369 -0.70452 D37 1.20890 0.00376 0.00000 0.19829 0.19975 1.40865 D38 -2.97421 0.00487 0.00000 0.18895 0.19237 -2.78184 D39 0.74140 -0.00157 0.00000 0.05527 0.05642 0.79782 D40 -1.35302 -0.00215 0.00000 0.03731 0.03863 -1.31439 D41 2.82955 -0.00379 0.00000 0.04499 0.04455 2.87410 D42 0.45717 -0.00241 0.00000 -0.20860 -0.20322 0.25394 D43 -0.29444 -0.00119 0.00000 -0.08360 -0.08133 -0.37577 Item Value Threshold Converged? Maximum Force 0.014253 0.000450 NO RMS Force 0.004567 0.000300 NO Maximum Displacement 0.849524 0.001800 NO RMS Displacement 0.115987 0.001200 NO Predicted change in Energy=-1.186331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029929 -0.095233 -0.059238 2 6 0 -0.064582 1.076191 -1.037740 3 1 0 -0.878941 0.916942 -1.746950 4 1 0 0.856658 1.172503 -1.614374 5 1 0 -0.256902 1.999477 -0.493406 6 6 0 0.254338 -1.442560 -0.649538 7 6 0 0.279660 -1.620469 -2.149755 8 1 0 0.416960 -2.669906 -2.387828 9 1 0 -0.664148 -1.260805 -2.572746 10 1 0 1.100490 -1.027349 -2.570041 11 6 0 0.364505 -2.594572 0.321296 12 1 0 0.488381 -3.524864 -0.223597 13 1 0 1.216392 -2.430288 0.992921 14 1 0 -0.535837 -2.639795 0.945325 15 1 0 0.835236 0.070400 0.664437 16 1 0 -0.880303 -0.172256 0.540634 17 35 0 3.048292 -1.424846 -0.789482 18 17 0 -2.298126 -2.336428 -0.965451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529259 0.000000 3 H 2.167698 1.091568 0.000000 4 H 2.170042 1.091084 1.759316 0.000000 5 H 2.158375 1.088919 1.769234 1.783387 0.000000 6 C 1.487987 2.568369 2.838289 2.851711 3.483298 7 C 2.599803 2.937184 2.818344 2.901767 4.016890 8 H 3.493002 4.010967 3.867242 3.944068 5.083902 9 H 2.856226 2.859592 2.338943 3.025279 3.888309 10 H 2.884280 2.851353 2.894113 2.410830 3.913642 11 C 2.550185 3.937714 4.260813 4.263788 4.706929 12 H 3.464039 4.705136 4.890789 4.912754 5.580913 13 H 2.822626 4.249691 4.806377 4.461782 4.899243 14 H 2.793570 4.238299 4.473973 4.798407 4.865244 15 H 1.095290 2.172256 3.077308 2.531417 2.500941 16 H 1.092840 2.171471 2.533653 3.077250 2.484813 17 Br 3.378112 4.000849 4.671603 3.497131 4.768433 18 Cl 3.356191 4.079205 3.634452 4.763020 4.815548 6 7 8 9 10 6 C 0.000000 7 C 1.510941 0.000000 8 H 2.134121 1.084826 0.000000 9 H 2.139014 1.095013 1.785652 0.000000 10 H 2.139323 1.096446 1.788409 1.780015 0.000000 11 C 1.510558 2.657474 2.710678 3.348513 3.370117 12 H 2.138268 2.716683 2.328078 3.460172 3.481100 13 H 2.144487 3.377823 3.482236 4.197393 3.830975 14 H 2.145072 3.359104 3.466790 3.780860 4.199445 15 H 2.086390 3.329772 4.123172 3.807836 3.425968 16 H 2.077881 3.268184 4.061654 3.305268 3.785633 17 Br 2.797512 3.090944 3.320962 4.121789 2.668769 18 Cl 2.722842 2.925774 3.083189 2.531847 3.979822 11 12 13 14 15 11 C 0.000000 12 H 1.085217 0.000000 13 H 1.097170 1.791093 0.000000 14 H 1.096391 1.788504 1.765351 0.000000 15 H 2.727895 3.719521 2.550808 3.050228 0.000000 16 H 2.732265 3.700989 3.114386 2.524119 1.737033 17 Br 3.131261 3.359084 2.746586 4.163128 3.040930 18 Cl 2.968494 3.118869 4.024409 2.617013 4.274028 16 17 18 16 H 0.000000 17 Br 4.332672 0.000000 18 Cl 2.993686 5.426429 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627016 1.265462 0.872697 2 6 0 -0.630596 2.526673 0.007847 3 1 0 -1.472898 2.511643 -0.686287 4 1 0 0.281907 2.589125 -0.587049 5 1 0 -0.719910 3.409187 0.639463 6 6 0 -0.547873 -0.036090 0.155895 7 6 0 -0.574958 -0.074962 -1.354303 8 1 0 -0.545438 -1.105880 -1.690727 9 1 0 -1.489170 0.409855 -1.712386 10 1 0 0.289354 0.474799 -1.745353 11 6 0 -0.527015 -1.278821 1.014365 12 1 0 -0.506497 -2.161779 0.383763 13 1 0 0.352236 -1.258830 1.670338 14 1 0 -1.412674 -1.297019 1.660392 15 1 0 0.207234 1.286324 1.582099 16 1 0 -1.526157 1.218926 1.492117 17 35 0 2.230649 -0.268633 -0.071732 18 17 0 -3.181527 -0.652222 -0.157340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1148700 0.6016816 0.5333163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 583.9655346760 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 583.9317856456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.627016 1.265462 0.872697 2 C 2 1.9255 1.100 -0.630596 2.526673 0.007847 3 H 3 1.4430 1.100 -1.472898 2.511643 -0.686287 4 H 4 1.4430 1.100 0.281907 2.589125 -0.587049 5 H 5 1.4430 1.100 -0.719910 3.409187 0.639463 6 C 6 1.9255 1.100 -0.547873 -0.036090 0.155895 7 C 7 1.9255 1.100 -0.574958 -0.074962 -1.354303 8 H 8 1.4430 1.100 -0.545438 -1.105880 -1.690727 9 H 9 1.4430 1.100 -1.489170 0.409855 -1.712386 10 H 10 1.4430 1.100 0.289354 0.474799 -1.745353 11 C 11 1.9255 1.100 -0.527015 -1.278821 1.014365 12 H 12 1.4430 1.100 -0.506497 -2.161779 0.383763 13 H 13 1.4430 1.100 0.352236 -1.258830 1.670338 14 H 14 1.4430 1.100 -1.412674 -1.297019 1.660392 15 H 15 1.4430 1.100 0.207234 1.286324 1.582099 16 H 16 1.4430 1.100 -1.526157 1.218926 1.492117 17 Br 17 2.0945 1.100 2.230649 -0.268633 -0.071732 18 Cl 18 1.9735 1.100 -3.181527 -0.652222 -0.157340 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.21D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998523 -0.013818 -0.009245 0.051731 Ang= -6.23 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6535728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 834 547. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 803 75. Error on total polarization charges = 0.03236 SCF Done: E(RB3LYP) = -3231.78526836 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616131 0.004091333 -0.001768063 2 6 -0.001182049 -0.006568481 0.000001883 3 1 -0.000681647 0.001546772 0.000711766 4 1 0.000481678 0.002200350 0.001436892 5 1 0.001106920 0.001031758 -0.000515856 6 6 0.001082558 -0.008169632 -0.003737839 7 6 0.002206338 0.006207973 0.003798748 8 1 0.000185534 -0.000266320 -0.003041790 9 1 0.005901040 -0.001731349 0.001336407 10 1 -0.006038088 -0.003642790 0.001048023 11 6 0.001726772 0.006583655 0.003502452 12 1 0.000336408 -0.002225252 0.002414114 13 1 -0.004134249 -0.001470147 -0.004475651 14 1 0.004129841 0.000107056 -0.004350098 15 1 -0.001605884 -0.000406479 -0.000200357 16 1 -0.001227700 -0.000615972 0.000344329 17 35 0.009308878 0.003282195 0.001800772 18 17 -0.014212481 0.000045329 0.001694267 ------------------------------------------------------------------- Cartesian Forces: Max 0.014212481 RMS 0.003797934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010282833 RMS 0.002822725 Search for a saddle point. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00530 0.00437 0.00768 0.00839 0.01432 Eigenvalues --- 0.01623 0.02708 0.02851 0.03050 0.03401 Eigenvalues --- 0.03709 0.03973 0.04226 0.04961 0.05355 Eigenvalues --- 0.05753 0.06033 0.07397 0.07401 0.08246 Eigenvalues --- 0.09043 0.09784 0.11122 0.12511 0.12746 Eigenvalues --- 0.13038 0.15963 0.15992 0.16005 0.18718 Eigenvalues --- 0.20470 0.21900 0.24956 0.26181 0.26970 Eigenvalues --- 0.29964 0.33327 0.33970 0.34207 0.34249 Eigenvalues --- 0.34249 0.34275 0.34438 0.34502 0.34601 Eigenvalues --- 0.34813 0.34813 0.34911 Eigenvectors required to have negative eigenvalues: D43 D34 D14 D12 D42 1 0.21407 -0.20994 0.20715 0.20563 0.20480 D35 D10 D39 D36 D28 1 -0.19795 0.19594 -0.19465 -0.19021 0.18713 RFO step: Lambda0=1.311549295D-04 Lambda=-8.49091149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.04863677 RMS(Int)= 0.00198957 Iteration 2 RMS(Cart)= 0.00243701 RMS(Int)= 0.00056336 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00056332 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88988 -0.00240 0.00000 -0.01192 -0.01192 2.87796 R2 2.81189 0.00124 0.00000 0.00752 0.00752 2.81941 R3 2.06980 -0.00138 0.00000 -0.00263 -0.00263 2.06717 R4 2.06517 0.00126 0.00000 0.00134 0.00134 2.06651 R5 2.06276 -0.00017 0.00000 -0.00053 -0.00053 2.06223 R6 2.06185 -0.00016 0.00000 0.00003 0.00003 2.06188 R7 2.05776 0.00042 0.00000 0.00172 0.00172 2.05948 R8 2.85527 -0.00906 0.00000 -0.03013 -0.03111 2.82415 R9 2.85454 -0.00841 0.00000 -0.02762 -0.02865 2.82589 R10 2.05002 0.00095 0.00000 0.00489 0.00489 2.05491 R11 2.06927 -0.00119 0.00000 -0.00719 -0.00759 2.06169 R12 2.07198 -0.00351 0.00000 -0.01148 -0.01172 2.06026 R13 4.78450 0.00751 0.00000 0.15307 0.15354 4.93803 R14 5.04324 0.00542 0.00000 0.11854 0.11885 5.16209 R15 2.05076 0.00073 0.00000 0.00383 0.00383 2.05460 R16 2.07335 -0.00314 0.00000 -0.00976 -0.01000 2.06335 R17 2.07188 -0.00146 0.00000 -0.00663 -0.00695 2.06492 R18 5.19029 0.00417 0.00000 0.10430 0.10461 5.29490 R19 4.94544 0.00568 0.00000 0.13560 0.13612 5.08156 A1 2.03653 0.00229 0.00000 0.01225 0.01224 2.04877 A2 1.93089 -0.00039 0.00000 -0.00132 -0.00135 1.92954 A3 1.93236 -0.00029 0.00000 -0.00125 -0.00123 1.93113 A4 1.86310 -0.00064 0.00000 -0.00005 -0.00008 1.86302 A5 1.85413 -0.00129 0.00000 -0.00778 -0.00777 1.84635 A6 1.83421 0.00009 0.00000 -0.00354 -0.00355 1.83065 A7 1.92845 0.00141 0.00000 0.01290 0.01279 1.94124 A8 1.93221 0.00086 0.00000 0.00680 0.00667 1.93888 A9 1.91830 0.00042 0.00000 -0.00307 -0.00307 1.91523 A10 1.87488 0.00023 0.00000 0.01340 0.01318 1.88806 A11 1.89307 -0.00105 0.00000 -0.00701 -0.00699 1.88608 A12 1.91608 -0.00194 0.00000 -0.02321 -0.02322 1.89286 A13 2.09791 0.00065 0.00000 0.00303 0.00347 2.10138 A14 2.03374 -0.00155 0.00000 -0.00910 -0.00866 2.02507 A15 2.14971 0.00088 0.00000 0.00910 0.00696 2.15667 A16 1.91126 0.00196 0.00000 0.02984 0.02969 1.94095 A17 1.90755 -0.00229 0.00000 -0.00418 -0.00493 1.90263 A18 1.90651 -0.00030 0.00000 0.00343 0.00324 1.90976 A19 1.91990 -0.00012 0.00000 -0.00293 -0.00326 1.91664 A20 1.92243 -0.00075 0.00000 -0.00372 -0.00393 1.91850 A21 1.89600 0.00148 0.00000 -0.02284 -0.02193 1.87407 A22 1.74313 0.00778 0.00000 0.04349 0.04197 1.78510 A23 1.78245 0.00422 0.00000 0.03701 0.03629 1.81874 A24 1.91706 0.00228 0.00000 0.03229 0.03211 1.94917 A25 1.91331 -0.00098 0.00000 -0.00144 -0.00153 1.91178 A26 1.91492 -0.00253 0.00000 -0.00945 -0.01013 1.90478 A27 1.92526 -0.00094 0.00000 -0.00674 -0.00680 1.91846 A28 1.92214 -0.00028 0.00000 -0.00572 -0.00585 1.91629 A29 1.87064 0.00241 0.00000 -0.01018 -0.00941 1.86123 A30 1.74713 0.00478 0.00000 0.04402 0.04333 1.79046 A31 1.70382 0.00805 0.00000 0.04802 0.04687 1.75070 A32 1.57150 -0.00750 0.00000 -0.06324 -0.06215 1.50935 A33 1.64905 -0.01028 0.00000 -0.06826 -0.06773 1.58131 D1 1.02488 0.00041 0.00000 0.01367 0.01373 1.03861 D2 -1.04999 -0.00132 0.00000 -0.01555 -0.01560 -1.06559 D3 3.11348 0.00027 0.00000 0.01115 0.01114 3.12463 D4 -3.12437 0.00096 0.00000 0.02185 0.02192 -3.10245 D5 1.08395 -0.00077 0.00000 -0.00736 -0.00741 1.07653 D6 -1.03576 0.00082 0.00000 0.01934 0.01933 -1.01643 D7 -1.09815 0.00067 0.00000 0.01595 0.01601 -1.08214 D8 3.11017 -0.00106 0.00000 -0.01326 -0.01332 3.09685 D9 0.99046 0.00053 0.00000 0.01344 0.01343 1.00388 D10 -0.07594 -0.00038 0.00000 0.02156 0.02135 -0.05459 D11 3.12857 -0.00003 0.00000 -0.03066 -0.03041 3.09816 D12 -2.24485 -0.00096 0.00000 0.01469 0.01446 -2.23039 D13 0.95967 -0.00061 0.00000 -0.03753 -0.03731 0.92236 D14 2.08765 -0.00022 0.00000 0.02214 0.02189 2.10955 D15 -0.99101 0.00013 0.00000 -0.03009 -0.02987 -1.02089 D16 -3.10478 0.00037 0.00000 -0.03097 -0.03091 -3.13568 D17 -1.00053 0.00001 0.00000 -0.01878 -0.01949 -1.02002 D18 1.07170 0.00027 0.00000 -0.04692 -0.04696 1.02474 D19 -0.03045 -0.00009 0.00000 0.02416 0.02433 -0.00612 D20 2.07379 -0.00045 0.00000 0.03635 0.03575 2.10954 D21 -2.13716 -0.00019 0.00000 0.00821 0.00827 -2.12888 D22 3.10413 -0.00035 0.00000 0.02626 0.02596 3.13009 D23 -1.06094 -0.00070 0.00000 0.03757 0.03736 -1.02358 D24 0.98886 0.00015 0.00000 0.01880 0.01926 1.00812 D25 0.02751 0.00002 0.00000 -0.02739 -0.02746 0.00005 D26 2.14562 -0.00033 0.00000 -0.01608 -0.01606 2.12956 D27 -2.08776 0.00053 0.00000 -0.03485 -0.03416 -2.12192 D28 -0.80008 0.00111 0.00000 0.06011 0.06120 -0.73887 D29 1.29888 0.00201 0.00000 0.09240 0.09267 1.39155 D30 -2.87884 0.00194 0.00000 0.07183 0.07269 -2.80615 D31 0.70694 -0.00010 0.00000 -0.00734 -0.00718 0.69976 D32 -1.39293 -0.00186 0.00000 -0.04395 -0.04354 -1.43647 D33 2.78636 -0.00217 0.00000 -0.02382 -0.02393 2.76243 D34 0.37496 -0.00163 0.00000 -0.07754 -0.07580 0.29916 D35 -0.25430 0.00034 0.00000 0.01493 0.01538 -0.23892 D36 -0.70452 0.00035 0.00000 0.01169 0.01159 -0.69293 D37 1.40865 0.00194 0.00000 0.04659 0.04622 1.45487 D38 -2.78184 0.00253 0.00000 0.02969 0.02984 -2.75200 D39 0.79782 -0.00107 0.00000 -0.05682 -0.05807 0.73976 D40 -1.31439 -0.00210 0.00000 -0.08719 -0.08764 -1.40203 D41 2.87410 -0.00225 0.00000 -0.06967 -0.07068 2.80342 D42 0.25394 -0.00029 0.00000 -0.01664 -0.01713 0.23681 D43 -0.37577 0.00154 0.00000 0.07482 0.07323 -0.30254 Item Value Threshold Converged? Maximum Force 0.010283 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.248796 0.001800 NO RMS Displacement 0.049796 0.001200 NO Predicted change in Energy=-4.722461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023325 -0.118231 -0.075328 2 6 0 -0.061484 1.060651 -1.035757 3 1 0 -0.883734 0.936197 -1.742383 4 1 0 0.862838 1.170574 -1.605006 5 1 0 -0.233207 1.979794 -0.475919 6 6 0 0.234621 -1.471526 -0.666860 7 6 0 0.285813 -1.649054 -2.149872 8 1 0 0.439445 -2.692114 -2.416129 9 1 0 -0.649051 -1.290569 -2.583223 10 1 0 1.090281 -1.038451 -2.560515 11 6 0 0.371007 -2.598938 0.306051 12 1 0 0.510374 -3.551252 -0.199694 13 1 0 1.213205 -2.405415 0.973473 14 1 0 -0.522506 -2.640527 0.933682 15 1 0 0.825203 0.036253 0.652506 16 1 0 -0.888669 -0.194258 0.523286 17 35 0 3.124325 -1.308612 -0.757285 18 17 0 -2.429782 -2.228380 -0.916559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522951 0.000000 3 H 2.171094 1.091286 0.000000 4 H 2.169267 1.091099 1.767574 0.000000 5 H 2.151276 1.089830 1.765279 1.769460 0.000000 6 C 1.491967 2.575982 2.864368 2.873233 3.488113 7 C 2.591535 2.950317 2.866603 2.929188 4.029893 8 H 3.503910 4.029839 3.920380 3.969577 5.103293 9 H 2.848860 2.875434 2.391772 3.049580 3.912662 10 H 2.856809 2.838605 2.909521 2.417544 3.899610 11 C 2.533819 3.921745 4.274066 4.254792 4.684158 12 H 3.469627 4.721829 4.945768 4.939106 5.587636 13 H 2.783345 4.204218 4.789509 4.422557 4.839721 14 H 2.770922 4.217813 4.481603 4.784204 4.839218 15 H 1.093899 2.164679 3.076664 2.526749 2.484135 16 H 1.093550 2.165559 2.532036 3.075739 2.480834 17 Br 3.390911 3.979991 4.698311 3.461116 4.708057 18 Cl 3.343372 4.054722 3.617568 4.782070 4.767372 6 7 8 9 10 6 C 0.000000 7 C 1.494477 0.000000 8 H 2.142832 1.087414 0.000000 9 H 2.118034 1.090997 1.782435 0.000000 10 H 2.122648 1.090244 1.782985 1.757655 0.000000 11 C 1.495397 2.634596 2.724634 3.331704 3.342106 12 H 2.149312 2.733492 2.378178 3.483699 3.496274 13 H 2.126138 3.344760 3.488595 4.166648 3.791144 14 H 2.121683 3.338369 3.485577 3.769220 4.168590 15 H 2.088759 3.314291 4.124236 3.795236 3.398346 16 H 2.075968 3.262149 4.079625 3.302985 3.760151 17 Br 2.895705 3.179992 3.445928 4.191985 2.731659 18 Cl 2.781047 3.038279 3.270509 2.613095 4.063172 11 12 13 14 15 11 C 0.000000 12 H 1.087246 0.000000 13 H 1.091879 1.784161 0.000000 14 H 1.092711 1.783480 1.752014 0.000000 15 H 2.696397 3.700751 2.493053 3.010072 0.000000 16 H 2.723318 3.708023 3.083790 2.507336 1.734125 17 Br 3.221239 3.488994 2.801942 4.234707 3.013658 18 Cl 3.078394 3.302787 4.107909 2.689045 4.264441 16 17 18 16 H 0.000000 17 Br 4.357266 0.000000 18 Cl 2.930160 5.632002 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635138 1.178934 0.858836 2 6 0 -0.615586 2.463436 0.040879 3 1 0 -1.461982 2.506958 -0.646599 4 1 0 0.302238 2.542652 -0.543775 5 1 0 -0.676093 3.324406 0.706311 6 6 0 -0.582148 -0.111357 0.111637 7 6 0 -0.583248 -0.120442 -1.382812 8 1 0 -0.547341 -1.135935 -1.770053 9 1 0 -1.484155 0.380175 -1.740618 10 1 0 0.272192 0.447408 -1.749416 11 6 0 -0.544678 -1.351768 0.946017 12 1 0 -0.518655 -2.248433 0.331673 13 1 0 0.328012 -1.324574 1.601663 14 1 0 -1.423309 -1.373404 1.595290 15 1 0 0.194671 1.164726 1.571458 16 1 0 -1.536449 1.128539 1.476046 17 35 0 2.305757 -0.237691 -0.059086 18 17 0 -3.316814 -0.555655 -0.130076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2192096 0.5637662 0.5073189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 576.1718815866 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 576.1385436986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.635138 1.178934 0.858836 2 C 2 1.9255 1.100 -0.615586 2.463436 0.040879 3 H 3 1.4430 1.100 -1.461982 2.506958 -0.646599 4 H 4 1.4430 1.100 0.302238 2.542652 -0.543775 5 H 5 1.4430 1.100 -0.676093 3.324406 0.706311 6 C 6 1.9255 1.100 -0.582148 -0.111357 0.111637 7 C 7 1.9255 1.100 -0.583248 -0.120442 -1.382812 8 H 8 1.4430 1.100 -0.547341 -1.135935 -1.770053 9 H 9 1.4430 1.100 -1.484155 0.380175 -1.740618 10 H 10 1.4430 1.100 0.272192 0.447408 -1.749416 11 C 11 1.9255 1.100 -0.544678 -1.351768 0.946017 12 H 12 1.4430 1.100 -0.518655 -2.248433 0.331673 13 H 13 1.4430 1.100 0.328012 -1.324574 1.601663 14 H 14 1.4430 1.100 -1.423309 -1.373404 1.595290 15 H 15 1.4430 1.100 0.194671 1.164726 1.571458 16 H 16 1.4430 1.100 -1.536449 1.128539 1.476046 17 Br 17 2.0945 1.100 2.305757 -0.237691 -0.059086 18 Cl 18 1.9735 1.100 -3.316814 -0.555655 -0.130076 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.20D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999953 -0.009310 0.000012 0.002730 Ang= -1.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6759003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 733 170. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 928 421. Error on total polarization charges = 0.03289 SCF Done: E(RB3LYP) = -3231.79098651 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396346 0.000513564 -0.001032775 2 6 -0.000479028 -0.002229487 -0.000850831 3 1 -0.000161687 0.000548178 0.000155976 4 1 0.000143913 0.000519060 0.000337521 5 1 0.000245943 0.000378291 0.000001344 6 6 0.001941093 -0.000305365 -0.000290013 7 6 -0.000316296 0.000716867 0.001492558 8 1 -0.000073697 0.000719776 -0.000650867 9 1 0.001832206 -0.000907340 0.000636584 10 1 -0.001626409 -0.001200750 0.000602623 11 6 -0.000444536 0.000728059 0.001632339 12 1 0.000048369 -0.000040975 0.000872517 13 1 -0.000946794 -0.000452516 -0.002511884 14 1 0.001291619 -0.000266710 -0.002521635 15 1 -0.000664537 -0.000842700 -0.000193747 16 1 -0.000899304 -0.000433042 0.000103144 17 35 0.007445129 0.002043203 0.001085137 18 17 -0.007732330 0.000511886 0.001132010 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732330 RMS 0.001769687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005640621 RMS 0.001683688 Search for a saddle point. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00413 0.00438 0.00771 0.00868 0.01505 Eigenvalues --- 0.01736 0.01990 0.02788 0.02937 0.03076 Eigenvalues --- 0.03735 0.03938 0.04152 0.04934 0.05361 Eigenvalues --- 0.05756 0.06034 0.07392 0.07397 0.08243 Eigenvalues --- 0.09015 0.09766 0.11097 0.12387 0.12710 Eigenvalues --- 0.13032 0.15924 0.15987 0.16003 0.17830 Eigenvalues --- 0.20441 0.21903 0.24982 0.25708 0.26956 Eigenvalues --- 0.29963 0.33313 0.33949 0.34200 0.34244 Eigenvalues --- 0.34249 0.34275 0.34438 0.34502 0.34585 Eigenvalues --- 0.34812 0.34813 0.34903 Eigenvectors required to have negative eigenvalues: D42 D37 D36 D38 D35 1 0.22451 -0.21969 -0.21924 -0.21613 -0.21438 D14 D12 D32 D31 D43 1 0.21049 0.20887 0.20426 0.20235 0.20138 RFO step: Lambda0=3.571735689D-05 Lambda=-5.56777854D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.04065151 RMS(Int)= 0.00094949 Iteration 2 RMS(Cart)= 0.00136257 RMS(Int)= 0.00040781 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00040781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 -0.00037 0.00000 -0.00597 -0.00597 2.87199 R2 2.81941 -0.00179 0.00000 -0.00409 -0.00409 2.81532 R3 2.06717 -0.00074 0.00000 -0.00244 -0.00244 2.06473 R4 2.06651 0.00084 0.00000 0.00200 0.00200 2.06851 R5 2.06223 -0.00004 0.00000 -0.00014 -0.00014 2.06209 R6 2.06188 -0.00001 0.00000 0.00042 0.00042 2.06230 R7 2.05948 0.00028 0.00000 0.00174 0.00174 2.06122 R8 2.82415 -0.00564 0.00000 -0.02994 -0.03091 2.79325 R9 2.82589 -0.00430 0.00000 -0.02293 -0.02397 2.80192 R10 2.05491 -0.00054 0.00000 -0.00003 -0.00003 2.05488 R11 2.06169 0.00070 0.00000 -0.00085 -0.00115 2.06054 R12 2.06026 0.00051 0.00000 -0.00067 -0.00098 2.05928 R13 4.93803 0.00408 0.00000 0.12910 0.12947 5.06751 R14 5.16209 0.00425 0.00000 0.15299 0.15338 5.31547 R15 2.05460 -0.00036 0.00000 0.00026 0.00026 2.05486 R16 2.06335 0.00001 0.00000 -0.00198 -0.00230 2.06105 R17 2.06492 0.00000 0.00000 -0.00287 -0.00314 2.06178 R18 5.29490 0.00339 0.00000 0.14054 0.14092 5.43582 R19 5.08156 0.00303 0.00000 0.10961 0.11000 5.19155 A1 2.04877 -0.00032 0.00000 -0.00149 -0.00149 2.04728 A2 1.92954 0.00071 0.00000 0.00771 0.00771 1.93725 A3 1.93113 0.00018 0.00000 0.00114 0.00113 1.93226 A4 1.86302 -0.00035 0.00000 -0.00371 -0.00371 1.85931 A5 1.84635 -0.00017 0.00000 -0.00513 -0.00514 1.84122 A6 1.83065 -0.00007 0.00000 0.00119 0.00117 1.83182 A7 1.94124 0.00058 0.00000 0.00769 0.00766 1.94890 A8 1.93888 0.00018 0.00000 0.00294 0.00290 1.94178 A9 1.91523 -0.00000 0.00000 -0.00301 -0.00301 1.91222 A10 1.88806 -0.00002 0.00000 0.00647 0.00640 1.89446 A11 1.88608 -0.00034 0.00000 -0.00375 -0.00374 1.88234 A12 1.89286 -0.00044 0.00000 -0.01089 -0.01089 1.88196 A13 2.10138 -0.00050 0.00000 0.00117 0.00164 2.10302 A14 2.02507 0.00164 0.00000 0.01035 0.01082 2.03589 A15 2.15667 -0.00114 0.00000 -0.01181 -0.01313 2.14354 A16 1.94095 0.00107 0.00000 0.01796 0.01803 1.95898 A17 1.90263 -0.00161 0.00000 -0.00665 -0.00701 1.89562 A18 1.90976 -0.00104 0.00000 0.00140 0.00088 1.91064 A19 1.91664 0.00013 0.00000 -0.00024 -0.00029 1.91635 A20 1.91850 -0.00028 0.00000 -0.00436 -0.00448 1.91402 A21 1.87407 0.00174 0.00000 -0.00910 -0.00825 1.86582 A22 1.78510 0.00420 0.00000 0.03505 0.03433 1.81944 A23 1.81874 0.00340 0.00000 0.03656 0.03571 1.85445 A24 1.94917 0.00093 0.00000 0.01495 0.01493 1.96410 A25 1.91178 -0.00117 0.00000 -0.00003 -0.00054 1.91124 A26 1.90478 -0.00149 0.00000 -0.00644 -0.00669 1.89809 A27 1.91846 -0.00039 0.00000 -0.00809 -0.00807 1.91039 A28 1.91629 0.00005 0.00000 -0.00402 -0.00400 1.91229 A29 1.86123 0.00212 0.00000 0.00305 0.00383 1.86506 A30 1.79046 0.00382 0.00000 0.04386 0.04299 1.83346 A31 1.75070 0.00445 0.00000 0.03901 0.03844 1.78914 A32 1.50935 -0.00496 0.00000 -0.06821 -0.06680 1.44255 A33 1.58131 -0.00553 0.00000 -0.06594 -0.06462 1.51669 D1 1.03861 0.00014 0.00000 0.00859 0.00860 1.04721 D2 -1.06559 -0.00034 0.00000 -0.00683 -0.00684 -1.07244 D3 3.12463 0.00009 0.00000 0.00683 0.00682 3.13145 D4 -3.10245 0.00003 0.00000 0.00896 0.00897 -3.09347 D5 1.07653 -0.00046 0.00000 -0.00645 -0.00647 1.07006 D6 -1.01643 -0.00003 0.00000 0.00721 0.00720 -1.00923 D7 -1.08214 0.00047 0.00000 0.01573 0.01575 -1.06638 D8 3.09685 -0.00002 0.00000 0.00032 0.00031 3.09715 D9 1.00388 0.00041 0.00000 0.01397 0.01397 1.01785 D10 -0.05459 -0.00022 0.00000 -0.02272 -0.02283 -0.07742 D11 3.09816 0.00024 0.00000 0.00573 0.00583 3.10399 D12 -2.23039 -0.00065 0.00000 -0.02886 -0.02896 -2.25935 D13 0.92236 -0.00019 0.00000 -0.00041 -0.00030 0.92206 D14 2.10955 -0.00034 0.00000 -0.02642 -0.02652 2.08302 D15 -1.02089 0.00011 0.00000 0.00203 0.00213 -1.01875 D16 -3.13568 0.00054 0.00000 0.03448 0.03440 -3.10129 D17 -1.02002 0.00032 0.00000 0.04124 0.04088 -0.97914 D18 1.02474 0.00090 0.00000 0.02729 0.02751 1.05225 D19 -0.00612 0.00007 0.00000 0.00395 0.00408 -0.00204 D20 2.10954 -0.00015 0.00000 0.01071 0.01057 2.12011 D21 -2.12888 0.00042 0.00000 -0.00324 -0.00281 -2.13169 D22 3.13009 -0.00052 0.00000 -0.03747 -0.03742 3.09268 D23 -1.02358 -0.00121 0.00000 -0.03776 -0.03802 -1.06160 D24 1.00812 -0.00018 0.00000 -0.03777 -0.03751 0.97061 D25 0.00005 -0.00006 0.00000 -0.00811 -0.00814 -0.00809 D26 2.12956 -0.00075 0.00000 -0.00840 -0.00875 2.12082 D27 -2.12192 0.00029 0.00000 -0.00841 -0.00824 -2.13016 D28 -0.73887 0.00021 0.00000 0.00611 0.00619 -0.73268 D29 1.39155 0.00059 0.00000 0.02391 0.02381 1.41536 D30 -2.80615 0.00135 0.00000 0.01316 0.01345 -2.79271 D31 0.69976 0.00050 0.00000 -0.01604 -0.01626 0.68350 D32 -1.43647 0.00003 0.00000 -0.03649 -0.03641 -1.47288 D33 2.76243 -0.00100 0.00000 -0.02836 -0.02876 2.73367 D34 0.29916 -0.00129 0.00000 -0.02200 -0.02176 0.27740 D35 -0.23892 0.00050 0.00000 0.03815 0.03757 -0.20135 D36 -0.69293 -0.00018 0.00000 0.02480 0.02523 -0.66770 D37 1.45487 -0.00006 0.00000 0.03816 0.03821 1.49308 D38 -2.75200 0.00102 0.00000 0.03074 0.03129 -2.72070 D39 0.73976 -0.00041 0.00000 -0.00722 -0.00740 0.73236 D40 -1.40203 -0.00063 0.00000 -0.01902 -0.01901 -1.42104 D41 2.80342 -0.00141 0.00000 -0.00895 -0.00944 2.79398 D42 0.23681 -0.00050 0.00000 -0.04281 -0.04229 0.19451 D43 -0.30254 0.00129 0.00000 0.02256 0.02234 -0.28021 Item Value Threshold Converged? Maximum Force 0.005641 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.222088 0.001800 NO RMS Displacement 0.041415 0.001200 NO Predicted change in Energy=-2.873681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015651 -0.126998 -0.080813 2 6 0 -0.068520 1.046255 -1.043181 3 1 0 -0.883139 0.922764 -1.758643 4 1 0 0.863603 1.171560 -1.596742 5 1 0 -0.250962 1.964867 -0.484075 6 6 0 0.249192 -1.476446 -0.667292 7 6 0 0.293104 -1.659786 -2.133342 8 1 0 0.430707 -2.701302 -2.413952 9 1 0 -0.636984 -1.282314 -2.559256 10 1 0 1.099963 -1.057868 -2.550686 11 6 0 0.378017 -2.603351 0.287655 12 1 0 0.497938 -3.561550 -0.212220 13 1 0 1.229999 -2.427636 0.945527 14 1 0 -0.510289 -2.630059 0.920571 15 1 0 0.802846 0.030325 0.660383 16 1 0 -0.906806 -0.216920 0.501559 17 35 0 3.241849 -1.246432 -0.737194 18 17 0 -2.534163 -2.148969 -0.873832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519789 0.000000 3 H 2.173692 1.091210 0.000000 4 H 2.168713 1.091322 1.771784 0.000000 5 H 2.146998 1.090749 1.763562 1.763411 0.000000 6 C 1.489802 2.570264 2.868698 2.872859 3.482292 7 C 2.576683 2.939708 2.862430 2.937674 4.019229 8 H 3.498978 4.021495 3.910175 3.981745 5.095314 9 H 2.811293 2.836172 2.358801 3.033100 3.872929 10 H 2.853511 2.839940 2.912546 2.436437 3.902923 11 C 2.529704 3.910261 4.267474 4.246964 4.675446 12 H 3.470738 4.716274 4.940432 4.944992 5.583551 13 H 2.796596 4.208210 4.796151 4.421718 4.850886 14 H 2.746762 4.191273 4.465395 4.762012 4.811822 15 H 1.092610 2.166454 3.080694 2.529965 2.482489 16 H 1.094609 2.164383 2.531393 3.076539 2.482297 17 Br 3.477401 4.038389 4.771194 3.498795 4.751446 18 Cl 3.349448 4.039496 3.597820 4.805551 4.721076 6 7 8 9 10 6 C 0.000000 7 C 1.478123 0.000000 8 H 2.141037 1.087397 0.000000 9 H 2.098219 1.090390 1.781741 0.000000 10 H 2.108600 1.089726 1.779740 1.751409 0.000000 11 C 1.482711 2.599760 2.703895 3.298525 3.311481 12 H 2.148633 2.710973 2.364777 3.462880 3.478402 13 H 2.113748 3.308596 3.464082 4.132904 3.757218 14 H 2.104505 3.303522 3.465485 3.733853 4.136946 15 H 2.083173 3.304725 4.129383 3.763270 3.403441 16 H 2.070977 3.234865 4.057252 3.252146 3.748402 17 Br 3.002297 3.288645 3.581994 4.285620 2.812825 18 Cl 2.870890 3.133545 3.386369 2.681609 4.148399 11 12 13 14 15 11 C 0.000000 12 H 1.087383 0.000000 13 H 1.090663 1.778217 0.000000 14 H 1.091047 1.779723 1.752200 0.000000 15 H 2.693632 3.708904 2.511043 2.978198 0.000000 16 H 2.718745 3.697206 3.106494 2.481136 1.734723 17 Br 3.330627 3.628280 2.876514 4.329105 3.087404 18 Cl 3.168013 3.409802 4.190065 2.747252 4.270686 16 17 18 16 H 0.000000 17 Br 4.450364 0.000000 18 Cl 2.876249 5.847697 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680705 1.126348 0.851488 2 6 0 -0.663334 2.418317 0.051318 3 1 0 -1.500000 2.470789 -0.647235 4 1 0 0.265817 2.522640 -0.511515 5 1 0 -0.740227 3.269056 0.729597 6 6 0 -0.597484 -0.150827 0.088987 7 6 0 -0.600902 -0.143546 -1.389114 8 1 0 -0.575755 -1.147659 -1.805715 9 1 0 -1.495688 0.376467 -1.732472 10 1 0 0.254934 0.425395 -1.751543 11 6 0 -0.565857 -1.400508 0.886313 12 1 0 -0.554040 -2.291906 0.263680 13 1 0 0.312185 -1.397591 1.533290 14 1 0 -1.439831 -1.422314 1.539061 15 1 0 0.132635 1.106574 1.580791 16 1 0 -1.596074 1.052191 1.447115 17 35 0 2.401106 -0.209980 -0.047949 18 17 0 -3.438410 -0.512532 -0.111810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2911981 0.5258600 0.4779108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 566.6188406585 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 566.5860969259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.680705 1.126348 0.851488 2 C 2 1.9255 1.100 -0.663334 2.418317 0.051318 3 H 3 1.4430 1.100 -1.500000 2.470789 -0.647235 4 H 4 1.4430 1.100 0.265817 2.522640 -0.511515 5 H 5 1.4430 1.100 -0.740227 3.269056 0.729597 6 C 6 1.9255 1.100 -0.597484 -0.150827 0.088987 7 C 7 1.9255 1.100 -0.600902 -0.143546 -1.389114 8 H 8 1.4430 1.100 -0.575755 -1.147659 -1.805715 9 H 9 1.4430 1.100 -1.495688 0.376467 -1.732472 10 H 10 1.4430 1.100 0.254934 0.425395 -1.751543 11 C 11 1.9255 1.100 -0.565857 -1.400508 0.886313 12 H 12 1.4430 1.100 -0.554040 -2.291906 0.263680 13 H 13 1.4430 1.100 0.312185 -1.397591 1.533290 14 H 14 1.4430 1.100 -1.439831 -1.422314 1.539061 15 H 15 1.4430 1.100 0.132635 1.106574 1.580791 16 H 16 1.4430 1.100 -1.596074 1.052191 1.447115 17 Br 17 2.0945 1.100 2.401106 -0.209980 -0.047949 18 Cl 18 1.9735 1.100 -3.438410 -0.512532 -0.111810 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.19D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 -0.006216 0.000670 -0.001664 Ang= -0.74 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6795075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 840 599. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1058 448. Error on total polarization charges = 0.03360 SCF Done: E(RB3LYP) = -3231.79403094 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248214 -0.001667427 -0.001860599 2 6 0.000281814 0.001096846 -0.000296788 3 1 0.000144851 -0.000038158 0.000202555 4 1 -0.000202871 -0.000224414 -0.000163070 5 1 -0.000074448 -0.000111375 -0.000064354 6 6 -0.001361717 0.001949580 0.001563599 7 6 0.000549939 -0.001096893 -0.002191931 8 1 -0.000063962 0.000547981 0.000409379 9 1 0.000471580 -0.000248882 0.000115786 10 1 -0.000397978 0.000191168 0.000533616 11 6 0.000583174 -0.002263413 0.002019731 12 1 -0.000035626 0.000647920 -0.000225821 13 1 -0.000101766 0.000490658 -0.001059954 14 1 0.000304083 -0.000044641 -0.000830414 15 1 0.000307351 -0.000149587 0.000615349 16 1 -0.000141520 -0.000646314 -0.000150501 17 35 0.003894892 0.001518845 0.000836499 18 17 -0.005406008 0.000048107 0.000546919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406008 RMS 0.001260997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003132093 RMS 0.000986809 Search for a saddle point. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00393 0.00437 0.00769 0.00832 0.01330 Eigenvalues --- 0.01639 0.01749 0.02823 0.03027 0.03091 Eigenvalues --- 0.03715 0.03926 0.04152 0.04907 0.05362 Eigenvalues --- 0.05761 0.06035 0.07387 0.07396 0.08239 Eigenvalues --- 0.08966 0.09757 0.11079 0.12321 0.12690 Eigenvalues --- 0.13034 0.15907 0.15984 0.16003 0.17606 Eigenvalues --- 0.20401 0.21896 0.24969 0.25712 0.26952 Eigenvalues --- 0.29958 0.33272 0.33929 0.34191 0.34239 Eigenvalues --- 0.34249 0.34275 0.34435 0.34484 0.34573 Eigenvalues --- 0.34812 0.34813 0.34886 Eigenvectors required to have negative eigenvalues: D36 D42 D38 D37 D35 1 -0.22667 0.22337 -0.22329 -0.21950 -0.21190 D14 D12 D31 D33 D32 1 0.21167 0.21159 0.20960 0.20778 0.20506 RFO step: Lambda0=1.196445280D-06 Lambda=-3.28730883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.04473202 RMS(Int)= 0.00097710 Iteration 2 RMS(Cart)= 0.00151773 RMS(Int)= 0.00034795 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00034794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87199 0.00076 0.00000 0.00025 0.00025 2.87223 R2 2.81532 -0.00250 0.00000 -0.01234 -0.01234 2.80298 R3 2.06473 0.00062 0.00000 0.00182 0.00182 2.06655 R4 2.06851 0.00009 0.00000 0.00108 0.00108 2.06959 R5 2.06209 -0.00024 0.00000 -0.00111 -0.00111 2.06098 R6 2.06230 -0.00011 0.00000 -0.00022 -0.00022 2.06209 R7 2.06122 -0.00012 0.00000 0.00033 0.00033 2.06155 R8 2.79325 -0.00152 0.00000 -0.01775 -0.01855 2.77470 R9 2.80192 -0.00119 0.00000 -0.01388 -0.01476 2.78716 R10 2.05488 -0.00064 0.00000 -0.00208 -0.00208 2.05281 R11 2.06054 0.00117 0.00000 0.00459 0.00431 2.06485 R12 2.05928 0.00104 0.00000 0.00303 0.00280 2.06209 R13 5.06751 0.00313 0.00000 0.15231 0.15266 5.22017 R14 5.31547 0.00242 0.00000 0.14075 0.14102 5.45649 R15 2.05486 -0.00047 0.00000 -0.00137 -0.00137 2.05349 R16 2.06105 0.00062 0.00000 0.00119 0.00096 2.06202 R17 2.06178 0.00076 0.00000 0.00214 0.00186 2.06364 R18 5.43582 0.00183 0.00000 0.12124 0.12151 5.55733 R19 5.19155 0.00258 0.00000 0.13260 0.13296 5.32451 A1 2.04728 0.00054 0.00000 0.00352 0.00352 2.05081 A2 1.93725 0.00000 0.00000 0.00522 0.00521 1.94246 A3 1.93226 0.00029 0.00000 0.00440 0.00440 1.93666 A4 1.85931 -0.00027 0.00000 -0.00307 -0.00309 1.85623 A5 1.84122 -0.00067 0.00000 -0.01181 -0.01181 1.82941 A6 1.83182 0.00002 0.00000 0.00061 0.00056 1.83238 A7 1.94890 -0.00018 0.00000 0.00005 0.00005 1.94895 A8 1.94178 0.00001 0.00000 0.00156 0.00156 1.94334 A9 1.91222 0.00007 0.00000 0.00031 0.00031 1.91253 A10 1.89446 -0.00002 0.00000 0.00080 0.00080 1.89526 A11 1.88234 0.00001 0.00000 -0.00195 -0.00195 1.88039 A12 1.88196 0.00012 0.00000 -0.00091 -0.00091 1.88105 A13 2.10302 -0.00008 0.00000 0.00202 0.00247 2.10549 A14 2.03589 0.00108 0.00000 0.01207 0.01253 2.04842 A15 2.14354 -0.00099 0.00000 -0.01358 -0.01458 2.12897 A16 1.95898 0.00023 0.00000 0.00747 0.00758 1.96656 A17 1.89562 -0.00099 0.00000 -0.00254 -0.00300 1.89261 A18 1.91064 -0.00124 0.00000 -0.01218 -0.01253 1.89811 A19 1.91635 0.00014 0.00000 0.00403 0.00399 1.92034 A20 1.91402 0.00053 0.00000 0.00674 0.00670 1.92072 A21 1.86582 0.00137 0.00000 -0.00422 -0.00352 1.86230 A22 1.81944 0.00223 0.00000 0.03726 0.03668 1.85612 A23 1.85445 0.00198 0.00000 0.03168 0.03093 1.88538 A24 1.96410 -0.00003 0.00000 0.00009 0.00008 1.96418 A25 1.91124 -0.00118 0.00000 -0.01010 -0.01049 1.90076 A26 1.89809 -0.00084 0.00000 -0.00038 -0.00066 1.89743 A27 1.91039 0.00050 0.00000 0.00392 0.00396 1.91435 A28 1.91229 0.00019 0.00000 0.00217 0.00216 1.91445 A29 1.86506 0.00145 0.00000 0.00450 0.00515 1.87021 A30 1.83346 0.00221 0.00000 0.03910 0.03837 1.87182 A31 1.78914 0.00233 0.00000 0.03992 0.03940 1.82854 A32 1.44255 -0.00218 0.00000 -0.05569 -0.05469 1.38786 A33 1.51669 -0.00258 0.00000 -0.06504 -0.06357 1.45312 D1 1.04721 -0.00009 0.00000 0.00864 0.00864 1.05585 D2 -1.07244 0.00006 0.00000 0.00648 0.00648 -1.06596 D3 3.13145 -0.00014 0.00000 0.00644 0.00644 3.13789 D4 -3.09347 -0.00002 0.00000 0.01170 0.01170 -3.08177 D5 1.07006 0.00012 0.00000 0.00954 0.00954 1.07960 D6 -1.00923 -0.00008 0.00000 0.00950 0.00950 -0.99974 D7 -1.06638 0.00018 0.00000 0.01832 0.01833 -1.04805 D8 3.09715 0.00032 0.00000 0.01616 0.01617 3.11332 D9 1.01785 0.00012 0.00000 0.01612 0.01613 1.03398 D10 -0.07742 -0.00005 0.00000 -0.01426 -0.01421 -0.09163 D11 3.10399 -0.00022 0.00000 -0.02796 -0.02801 3.07598 D12 -2.25935 -0.00022 0.00000 -0.02123 -0.02116 -2.28051 D13 0.92206 -0.00039 0.00000 -0.03492 -0.03495 0.88710 D14 2.08302 0.00015 0.00000 -0.01561 -0.01558 2.06744 D15 -1.01875 -0.00002 0.00000 -0.02931 -0.02937 -1.04812 D16 -3.10129 -0.00033 0.00000 -0.02772 -0.02766 -3.12895 D17 -0.97914 -0.00068 0.00000 -0.01956 -0.01977 -0.99891 D18 1.05225 -0.00028 0.00000 -0.03275 -0.03240 1.01985 D19 -0.00204 -0.00010 0.00000 -0.01253 -0.01256 -0.01460 D20 2.12011 -0.00045 0.00000 -0.00437 -0.00467 2.11544 D21 -2.13169 -0.00005 0.00000 -0.01756 -0.01730 -2.14899 D22 3.09268 0.00031 0.00000 0.02190 0.02191 3.11459 D23 -1.06160 0.00008 0.00000 0.01979 0.01960 -1.04200 D24 0.97061 0.00068 0.00000 0.01935 0.01958 0.99019 D25 -0.00809 0.00011 0.00000 0.00745 0.00748 -0.00061 D26 2.12082 -0.00012 0.00000 0.00534 0.00517 2.12599 D27 -2.13016 0.00048 0.00000 0.00491 0.00516 -2.12500 D28 -0.73268 -0.00006 0.00000 0.00524 0.00536 -0.72732 D29 1.41536 -0.00033 0.00000 0.01540 0.01536 1.43071 D30 -2.79271 0.00117 0.00000 0.02321 0.02350 -2.76921 D31 0.68350 -0.00008 0.00000 -0.01673 -0.01678 0.66671 D32 -1.47288 0.00011 0.00000 -0.02245 -0.02232 -1.49521 D33 2.73367 -0.00114 0.00000 -0.02850 -0.02871 2.70496 D34 0.27740 -0.00059 0.00000 -0.02393 -0.02356 0.25383 D35 -0.20135 0.00046 0.00000 0.02854 0.02819 -0.17315 D36 -0.66770 0.00026 0.00000 0.02731 0.02757 -0.64013 D37 1.49308 -0.00024 0.00000 0.02333 0.02335 1.51643 D38 -2.72070 0.00107 0.00000 0.03057 0.03104 -2.68967 D39 0.73236 -0.00001 0.00000 -0.00519 -0.00542 0.72694 D40 -1.42104 0.00046 0.00000 -0.00645 -0.00647 -1.42751 D41 2.79398 -0.00106 0.00000 -0.01484 -0.01533 2.77866 D42 0.19451 -0.00053 0.00000 -0.03548 -0.03523 0.15928 D43 -0.28021 0.00064 0.00000 0.02466 0.02431 -0.25590 Item Value Threshold Converged? Maximum Force 0.003132 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.269730 0.001800 NO RMS Displacement 0.045723 0.001200 NO Predicted change in Energy=-1.704612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019371 -0.135781 -0.088286 2 6 0 -0.037350 1.040606 -1.049043 3 1 0 -0.850977 0.934805 -1.767566 4 1 0 0.899340 1.150697 -1.597886 5 1 0 -0.205762 1.961829 -0.489487 6 6 0 0.238225 -1.483505 -0.667807 7 6 0 0.278064 -1.674752 -2.123060 8 1 0 0.432672 -2.712369 -2.405002 9 1 0 -0.660470 -1.308009 -2.545650 10 1 0 1.072872 -1.052179 -2.537090 11 6 0 0.377731 -2.611289 0.272390 12 1 0 0.507905 -3.563185 -0.235324 13 1 0 1.231294 -2.423433 0.925690 14 1 0 -0.510556 -2.650875 0.906358 15 1 0 0.798120 0.005032 0.666446 16 1 0 -0.912967 -0.223135 0.479633 17 35 0 3.298021 -1.103697 -0.697677 18 17 0 -2.663528 -2.154617 -0.842173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519920 0.000000 3 H 2.173393 1.090622 0.000000 4 H 2.169852 1.091209 1.771725 0.000000 5 H 2.147466 1.090925 1.761978 1.762876 0.000000 6 C 1.483274 2.567571 2.871246 2.870739 3.478398 7 C 2.564305 2.937034 2.865466 2.940230 4.015890 8 H 3.489527 4.018006 3.918668 3.973977 5.091653 9 H 2.806232 2.853788 2.381580 3.062106 3.889268 10 H 2.818916 2.797611 2.870796 2.401016 3.861583 11 C 2.527182 3.905741 4.271524 4.233502 4.672721 12 H 3.465168 4.706840 4.942291 4.922447 5.576711 13 H 2.780334 4.184327 4.781970 4.387827 4.826839 14 H 2.756055 4.204111 4.485850 4.765605 4.828904 15 H 1.093571 2.171019 3.083570 2.539683 2.484555 16 H 1.095180 2.168087 2.528749 3.080253 2.492670 17 Br 3.472429 3.980728 4.744927 3.412674 4.660181 18 Cl 3.441220 4.141142 3.699489 4.918357 4.807300 6 7 8 9 10 6 C 0.000000 7 C 1.468306 0.000000 8 H 2.136765 1.086299 0.000000 9 H 2.089198 1.092671 1.785208 0.000000 10 H 2.092103 1.091209 1.784246 1.752140 0.000000 11 C 1.474899 2.573949 2.679863 3.273798 3.287434 12 H 2.141224 2.680029 2.331749 3.433443 3.452893 13 H 2.099734 3.280860 3.437265 4.107693 3.727771 14 H 2.097956 3.279040 3.443627 3.707037 4.113442 15 H 2.075923 3.297495 4.117234 3.764189 3.384645 16 H 2.056792 3.209324 4.040811 3.223825 3.705603 17 Br 3.083424 3.387914 3.703108 4.373374 2.887452 18 Cl 2.983449 3.244057 3.512831 2.762395 4.248388 11 12 13 14 15 11 C 0.000000 12 H 1.086658 0.000000 13 H 1.091174 1.780528 0.000000 14 H 1.092032 1.781294 1.756742 0.000000 15 H 2.679019 3.691827 2.480381 2.970527 0.000000 16 H 2.722522 3.699456 3.104534 2.497588 1.736312 17 Br 3.426654 3.748013 2.940813 4.412702 3.056079 18 Cl 3.271094 3.522828 4.285702 2.817610 4.350060 16 17 18 16 H 0.000000 17 Br 4.460255 0.000000 18 Cl 2.922714 6.055195 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637651 1.082637 0.840024 2 6 0 -0.553225 2.384951 0.060917 3 1 0 -1.389486 2.495538 -0.630381 4 1 0 0.377228 2.449307 -0.505521 5 1 0 -0.580639 3.227592 0.753247 6 6 0 -0.619473 -0.181763 0.064740 7 6 0 -0.638812 -0.159650 -1.403273 8 1 0 -0.634906 -1.155514 -1.837190 9 1 0 -1.527080 0.386981 -1.729007 10 1 0 0.224734 0.405936 -1.757023 11 6 0 -0.615690 -1.444416 0.826986 12 1 0 -0.629208 -2.319688 0.183137 13 1 0 0.269965 -1.470267 1.463860 14 1 0 -1.486604 -1.458678 1.485651 15 1 0 0.169703 1.005655 1.573612 16 1 0 -1.560239 1.037168 1.428398 17 35 0 2.462040 -0.212028 -0.039477 18 17 0 -3.589162 -0.427858 -0.081379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3553947 0.4960088 0.4542555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 559.0165672525 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 558.9844026089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.637651 1.082637 0.840024 2 C 2 1.9255 1.100 -0.553225 2.384951 0.060917 3 H 3 1.4430 1.100 -1.389486 2.495538 -0.630381 4 H 4 1.4430 1.100 0.377228 2.449307 -0.505521 5 H 5 1.4430 1.100 -0.580639 3.227592 0.753247 6 C 6 1.9255 1.100 -0.619473 -0.181763 0.064740 7 C 7 1.9255 1.100 -0.638812 -0.159650 -1.403273 8 H 8 1.4430 1.100 -0.634906 -1.155514 -1.837190 9 H 9 1.4430 1.100 -1.527080 0.386981 -1.729007 10 H 10 1.4430 1.100 0.224734 0.405936 -1.757023 11 C 11 1.9255 1.100 -0.615690 -1.444416 0.826986 12 H 12 1.4430 1.100 -0.629208 -2.319688 0.183137 13 H 13 1.4430 1.100 0.269965 -1.470267 1.463860 14 H 14 1.4430 1.100 -1.486604 -1.458678 1.485651 15 H 15 1.4430 1.100 0.169703 1.005655 1.573612 16 H 16 1.4430 1.100 -1.560239 1.037168 1.428398 17 Br 17 2.0945 1.100 2.462040 -0.212028 -0.039477 18 Cl 18 1.9735 1.100 -3.589162 -0.427858 -0.081379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.21D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.005899 -0.001310 0.008607 Ang= -1.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7013523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1341 10. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1195 711. EnCoef did 11 forward-backward iterations Error on total polarization charges = 0.03427 SCF Done: E(RB3LYP) = -3231.79577685 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057654 -0.001481557 -0.001375247 2 6 -0.000062883 0.001381597 0.000189472 3 1 -0.000114558 -0.000151412 -0.000172387 4 1 -0.000047520 -0.000594416 0.000085693 5 1 -0.000077729 -0.000389909 0.000019889 6 6 0.000993743 0.002514632 0.001306210 7 6 0.000164740 -0.000440477 -0.003220287 8 1 -0.000152607 0.000144931 0.000171809 9 1 0.000579621 -0.000212266 0.000299647 10 1 -0.000630088 0.000094185 -0.000080183 11 6 0.000394688 -0.002409240 0.002081840 12 1 -0.000128392 0.000233635 -0.000042268 13 1 -0.000185944 0.000132378 -0.000179063 14 1 0.000419448 0.000162893 -0.000426447 15 1 -0.000609636 0.000093502 0.000362939 16 1 -0.000864272 -0.000095769 0.000232914 17 35 0.002263822 0.000643417 0.000320774 18 17 -0.003000090 0.000373876 0.000424697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220287 RMS 0.001013125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779106 RMS 0.000552553 Search for a saddle point. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00399 0.00441 0.00748 0.00781 0.01109 Eigenvalues --- 0.01691 0.01748 0.02846 0.03059 0.03103 Eigenvalues --- 0.03698 0.03920 0.04154 0.04876 0.05362 Eigenvalues --- 0.05761 0.06035 0.07384 0.07396 0.08236 Eigenvalues --- 0.08952 0.09755 0.11062 0.12278 0.12677 Eigenvalues --- 0.13032 0.15904 0.15984 0.16002 0.17543 Eigenvalues --- 0.20355 0.21887 0.24978 0.25688 0.26948 Eigenvalues --- 0.29959 0.33265 0.33907 0.34182 0.34233 Eigenvalues --- 0.34248 0.34275 0.34432 0.34484 0.34567 Eigenvalues --- 0.34811 0.34813 0.34884 Eigenvectors required to have negative eigenvalues: D36 D38 D37 D42 D12 1 0.22913 0.22630 0.22108 -0.22001 -0.21673 D14 D31 D33 D35 D32 1 -0.21623 -0.21103 -0.20997 0.20716 -0.20629 RFO step: Lambda0=1.011239783D-05 Lambda=-1.43434034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.03837652 RMS(Int)= 0.00065267 Iteration 2 RMS(Cart)= 0.00087730 RMS(Int)= 0.00026811 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00026810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87223 0.00012 0.00000 -0.00138 -0.00138 2.87085 R2 2.80298 -0.00127 0.00000 -0.01119 -0.01119 2.79179 R3 2.06655 -0.00017 0.00000 0.00051 0.00051 2.06706 R4 2.06959 0.00087 0.00000 0.00382 0.00382 2.07341 R5 2.06098 0.00021 0.00000 0.00059 0.00059 2.06157 R6 2.06209 -0.00015 0.00000 -0.00058 -0.00058 2.06150 R7 2.06155 -0.00031 0.00000 -0.00102 -0.00102 2.06053 R8 2.77470 0.00098 0.00000 -0.00460 -0.00521 2.76949 R9 2.78716 0.00081 0.00000 -0.00335 -0.00401 2.78315 R10 2.05281 -0.00021 0.00000 -0.00128 -0.00128 2.05153 R11 2.06485 0.00026 0.00000 0.00108 0.00088 2.06572 R12 2.06209 0.00023 0.00000 0.00282 0.00262 2.06471 R13 5.22017 0.00178 0.00000 0.14427 0.14451 5.36468 R14 5.45649 0.00156 0.00000 0.14843 0.14863 5.60512 R15 2.05349 -0.00020 0.00000 -0.00104 -0.00104 2.05244 R16 2.06202 0.00030 0.00000 0.00239 0.00222 2.06424 R17 2.06364 0.00022 0.00000 -0.00011 -0.00030 2.06334 R18 5.55733 0.00130 0.00000 0.13487 0.13509 5.69242 R19 5.32451 0.00151 0.00000 0.13287 0.13311 5.45763 A1 2.05081 0.00022 0.00000 0.00415 0.00412 2.05493 A2 1.94246 -0.00006 0.00000 0.00416 0.00413 1.94659 A3 1.93666 -0.00006 0.00000 -0.00102 -0.00101 1.93565 A4 1.85623 0.00019 0.00000 0.00464 0.00460 1.86082 A5 1.82941 -0.00023 0.00000 -0.00942 -0.00941 1.82000 A6 1.83238 -0.00009 0.00000 -0.00391 -0.00389 1.82849 A7 1.94895 0.00000 0.00000 0.00015 0.00015 1.94909 A8 1.94334 -0.00066 0.00000 -0.00575 -0.00576 1.93758 A9 1.91253 -0.00013 0.00000 -0.00099 -0.00099 1.91154 A10 1.89526 0.00020 0.00000 0.00194 0.00194 1.89720 A11 1.88039 0.00015 0.00000 0.00121 0.00121 1.88160 A12 1.88105 0.00049 0.00000 0.00382 0.00382 1.88487 A13 2.10549 0.00005 0.00000 0.00075 0.00101 2.10651 A14 2.04842 0.00022 0.00000 0.00611 0.00637 2.05479 A15 2.12897 -0.00027 0.00000 -0.00662 -0.00720 2.12177 A16 1.96656 0.00009 0.00000 0.00896 0.00910 1.97566 A17 1.89261 -0.00098 0.00000 -0.01312 -0.01353 1.87908 A18 1.89811 -0.00026 0.00000 -0.00604 -0.00634 1.89177 A19 1.92034 0.00028 0.00000 0.00566 0.00565 1.92599 A20 1.92072 0.00010 0.00000 0.00694 0.00694 1.92765 A21 1.86230 0.00079 0.00000 -0.00345 -0.00300 1.85930 A22 1.85612 0.00143 0.00000 0.03229 0.03180 1.88792 A23 1.88538 0.00036 0.00000 0.02999 0.02953 1.91491 A24 1.96418 0.00007 0.00000 0.00451 0.00457 1.96875 A25 1.90076 -0.00041 0.00000 -0.00656 -0.00680 1.89396 A26 1.89743 -0.00086 0.00000 -0.01241 -0.01271 1.88471 A27 1.91435 0.00008 0.00000 0.00479 0.00484 1.91919 A28 1.91445 0.00029 0.00000 0.00432 0.00429 1.91874 A29 1.87021 0.00086 0.00000 0.00521 0.00561 1.87582 A30 1.87182 0.00054 0.00000 0.03800 0.03768 1.90951 A31 1.82854 0.00137 0.00000 0.03288 0.03243 1.86097 A32 1.38786 -0.00033 0.00000 -0.05323 -0.05207 1.33579 A33 1.45312 -0.00095 0.00000 -0.05176 -0.05075 1.40236 D1 1.05585 -0.00028 0.00000 0.00278 0.00277 1.05862 D2 -1.06596 -0.00008 0.00000 0.00424 0.00423 -1.06172 D3 3.13789 -0.00018 0.00000 0.00373 0.00372 -3.14157 D4 -3.08177 0.00011 0.00000 0.01615 0.01616 -3.06561 D5 1.07960 0.00031 0.00000 0.01762 0.01763 1.09723 D6 -0.99974 0.00021 0.00000 0.01711 0.01712 -0.98262 D7 -1.04805 -0.00008 0.00000 0.01326 0.01326 -1.03479 D8 3.11332 0.00012 0.00000 0.01473 0.01473 3.12805 D9 1.03398 0.00001 0.00000 0.01422 0.01422 1.04820 D10 -0.09163 -0.00033 0.00000 -0.02250 -0.02250 -0.11413 D11 3.07598 0.00009 0.00000 -0.03226 -0.03225 3.04374 D12 -2.28051 -0.00057 0.00000 -0.03506 -0.03507 -2.31559 D13 0.88710 -0.00015 0.00000 -0.04481 -0.04482 0.84228 D14 2.06744 -0.00045 0.00000 -0.02863 -0.02863 2.03882 D15 -1.04812 -0.00002 0.00000 -0.03838 -0.03838 -1.08650 D16 -3.12895 0.00047 0.00000 0.00367 0.00376 -3.12519 D17 -0.99891 0.00020 0.00000 0.00750 0.00729 -0.99162 D18 1.01985 0.00047 0.00000 -0.00683 -0.00663 1.01321 D19 -0.01460 0.00004 0.00000 0.01408 0.01410 -0.00050 D20 2.11544 -0.00024 0.00000 0.01791 0.01763 2.13307 D21 -2.14899 0.00003 0.00000 0.00358 0.00371 -2.14529 D22 3.11459 -0.00047 0.00000 -0.01067 -0.01070 3.10389 D23 -1.04200 -0.00061 0.00000 -0.00621 -0.00632 -1.04833 D24 0.99019 -0.00028 0.00000 -0.01044 -0.01022 0.97997 D25 -0.00061 -0.00005 0.00000 -0.02068 -0.02067 -0.02128 D26 2.12599 -0.00019 0.00000 -0.01622 -0.01629 2.10969 D27 -2.12500 0.00014 0.00000 -0.02046 -0.02019 -2.14519 D28 -0.72732 0.00042 0.00000 0.02329 0.02349 -0.70383 D29 1.43071 0.00006 0.00000 0.02942 0.02945 1.46016 D30 -2.76921 0.00080 0.00000 0.03881 0.03912 -2.73009 D31 0.66671 0.00021 0.00000 0.02072 0.02088 0.68760 D32 -1.49521 0.00021 0.00000 0.00902 0.00921 -1.48600 D33 2.70496 -0.00065 0.00000 0.00045 0.00037 2.70533 D34 0.25383 -0.00031 0.00000 -0.02745 -0.02700 0.22683 D35 -0.17315 -0.00014 0.00000 -0.01294 -0.01280 -0.18595 D36 -0.64013 -0.00014 0.00000 -0.00911 -0.00914 -0.64927 D37 1.51643 -0.00027 0.00000 -0.00469 -0.00480 1.51163 D38 -2.68967 0.00062 0.00000 0.00614 0.00636 -2.68330 D39 0.72694 -0.00034 0.00000 -0.02030 -0.02053 0.70641 D40 -1.42751 -0.00005 0.00000 -0.02058 -0.02064 -1.44814 D41 2.77866 -0.00081 0.00000 -0.03172 -0.03215 2.74650 D42 0.15928 0.00011 0.00000 0.00624 0.00609 0.16537 D43 -0.25590 0.00032 0.00000 0.02603 0.02556 -0.23034 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.204175 0.001800 NO RMS Displacement 0.038837 0.001200 NO Predicted change in Energy=-7.804812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000973 -0.147377 -0.095983 2 6 0 -0.031951 1.033663 -1.050969 3 1 0 -0.829969 0.933689 -1.788066 4 1 0 0.918339 1.138571 -1.576332 5 1 0 -0.209595 1.951385 -0.489565 6 6 0 0.231877 -1.489157 -0.669468 7 6 0 0.279537 -1.684156 -2.121206 8 1 0 0.439384 -2.718750 -2.408674 9 1 0 -0.661972 -1.315323 -2.536496 10 1 0 1.069226 -1.048432 -2.528657 11 6 0 0.389705 -2.616145 0.265446 12 1 0 0.517866 -3.568366 -0.240990 13 1 0 1.250626 -2.416353 0.907419 14 1 0 -0.494932 -2.650472 0.904528 15 1 0 0.751114 -0.008939 0.687987 16 1 0 -0.950805 -0.242923 0.441453 17 35 0 3.406066 -1.060660 -0.701966 18 17 0 -2.763483 -2.094113 -0.793994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519191 0.000000 3 H 2.173089 1.090935 0.000000 4 H 2.164869 1.090899 1.772960 0.000000 5 H 2.145705 1.090387 1.762576 1.764642 0.000000 6 C 1.477354 2.565106 2.872101 2.863318 3.473412 7 C 2.557502 2.937511 2.862708 2.944952 4.014805 8 H 3.486073 4.018224 3.916213 3.975062 5.090610 9 H 2.785623 2.849816 2.376221 3.072604 3.881488 10 H 2.805524 2.780516 2.843276 2.390119 3.846060 11 C 2.525184 3.902799 4.278532 4.215387 4.668139 12 H 3.462856 4.705001 4.947586 4.909050 5.573028 13 H 2.777895 4.169281 4.776745 4.349358 4.812582 14 H 2.740880 4.196567 4.495389 4.744348 4.816845 15 H 1.093839 2.173517 3.085321 2.543989 2.480415 16 H 1.097200 2.168246 2.523841 3.077934 2.496232 17 Br 3.577144 4.040786 4.806353 3.433645 4.710682 18 Cl 3.452422 4.160564 3.727498 4.961664 4.793858 6 7 8 9 10 6 C 0.000000 7 C 1.465551 0.000000 8 H 2.140046 1.085621 0.000000 9 H 2.077252 1.093134 1.788555 0.000000 10 H 2.086139 1.092598 1.789151 1.751667 0.000000 11 C 1.472778 2.564537 2.676550 3.263287 3.275131 12 H 2.142077 2.672501 2.329563 3.426014 3.447823 13 H 2.093827 3.263694 3.427248 4.090336 3.702800 14 H 2.086712 3.269348 3.443097 3.694749 4.098766 15 H 2.074448 3.304588 4.126689 3.755095 3.395369 16 H 2.045967 3.187180 4.023129 3.178308 3.681157 17 Br 3.203146 3.489724 3.803067 4.469819 2.966103 18 Cl 3.058375 3.345075 3.640841 2.838869 4.334993 11 12 13 14 15 11 C 0.000000 12 H 1.086107 0.000000 13 H 1.092351 1.784072 0.000000 14 H 1.091873 1.783396 1.761190 0.000000 15 H 2.665835 3.686044 2.468462 2.928688 0.000000 16 H 2.731323 3.698823 3.128453 2.493702 1.735527 17 Br 3.529002 3.852634 3.012300 4.508449 3.175981 18 Cl 3.367124 3.639573 4.371695 2.888051 4.347023 16 17 18 16 H 0.000000 17 Br 4.578037 0.000000 18 Cl 2.870372 6.256183 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695305 1.044027 0.826851 2 6 0 -0.585646 2.354642 0.066454 3 1 0 -1.400106 2.474515 -0.649386 4 1 0 0.362742 2.418170 -0.468883 5 1 0 -0.632934 3.188018 0.768019 6 6 0 -0.651280 -0.209546 0.046343 7 6 0 -0.650033 -0.178852 -1.418886 8 1 0 -0.631958 -1.167378 -1.867287 9 1 0 -1.540438 0.367998 -1.739943 10 1 0 0.210772 0.406555 -1.750671 11 6 0 -0.630293 -1.480064 0.790935 12 1 0 -0.635829 -2.349516 0.140050 13 1 0 0.258339 -1.495315 1.426018 14 1 0 -1.502716 -1.500717 1.447164 15 1 0 0.077424 0.960596 1.596535 16 1 0 -1.643766 0.987964 1.375600 17 35 0 2.550927 -0.191089 -0.028967 18 17 0 -3.701685 -0.399059 -0.066680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3980508 0.4660577 0.4298496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 549.8717164004 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 549.8402734075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.695305 1.044027 0.826851 2 C 2 1.9255 1.100 -0.585646 2.354642 0.066454 3 H 3 1.4430 1.100 -1.400106 2.474515 -0.649386 4 H 4 1.4430 1.100 0.362742 2.418170 -0.468883 5 H 5 1.4430 1.100 -0.632934 3.188018 0.768019 6 C 6 1.9255 1.100 -0.651280 -0.209546 0.046343 7 C 7 1.9255 1.100 -0.650033 -0.178852 -1.418886 8 H 8 1.4430 1.100 -0.631958 -1.167378 -1.867287 9 H 9 1.4430 1.100 -1.540438 0.367998 -1.739943 10 H 10 1.4430 1.100 0.210772 0.406555 -1.750671 11 C 11 1.9255 1.100 -0.630293 -1.480064 0.790935 12 H 12 1.4430 1.100 -0.635829 -2.349516 0.140050 13 H 13 1.4430 1.100 0.258339 -1.495315 1.426018 14 H 14 1.4430 1.100 -1.502716 -1.500717 1.447164 15 H 15 1.4430 1.100 0.077424 0.960596 1.596535 16 H 16 1.4430 1.100 -1.643766 0.987964 1.375600 17 Br 17 2.0945 1.100 2.550927 -0.191089 -0.028967 18 Cl 18 1.9735 1.100 -3.701685 -0.399059 -0.066680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.25D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.003566 0.001065 -0.001513 Ang= -0.46 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7179627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 847 606. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 837 67. Error on total polarization charges = 0.03494 SCF Done: E(RB3LYP) = -3231.79655876 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834972 -0.000980809 -0.000490964 2 6 -0.000087911 0.000831065 -0.000153235 3 1 0.000107653 -0.000031731 -0.000024059 4 1 -0.000034381 -0.000002676 -0.000181362 5 1 -0.000011492 -0.000183799 -0.000024122 6 6 0.001900188 0.000171336 -0.000067503 7 6 -0.000495537 0.000528017 -0.000872748 8 1 0.000016226 0.000010334 0.000367312 9 1 0.000164925 -0.000076314 -0.000678512 10 1 -0.000505425 -0.000047354 -0.000204612 11 6 -0.000411842 -0.000364515 0.000599970 12 1 0.000007810 0.000189142 -0.000140056 13 1 -0.000480346 -0.000131337 0.000055661 14 1 0.000358924 -0.000414892 0.000868246 15 1 -0.000221335 0.000057827 0.000406358 16 1 -0.000310517 -0.000120452 0.000046485 17 35 0.000416238 0.000451006 0.000309296 18 17 -0.001248151 0.000115154 0.000183845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900188 RMS 0.000490547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939402 RMS 0.000277357 Search for a saddle point. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00383 0.00446 0.00634 0.00773 0.01048 Eigenvalues --- 0.01731 0.01752 0.02851 0.03058 0.03117 Eigenvalues --- 0.03687 0.03914 0.04143 0.04845 0.05361 Eigenvalues --- 0.05761 0.06035 0.07382 0.07397 0.08233 Eigenvalues --- 0.08942 0.09752 0.11055 0.12255 0.12665 Eigenvalues --- 0.13029 0.15909 0.15983 0.16003 0.17497 Eigenvalues --- 0.20318 0.21879 0.24980 0.25663 0.26939 Eigenvalues --- 0.29955 0.33261 0.33884 0.34183 0.34231 Eigenvalues --- 0.34248 0.34275 0.34430 0.34482 0.34563 Eigenvalues --- 0.34811 0.34813 0.34882 Eigenvectors required to have negative eigenvalues: D12 D14 D38 D36 D10 1 -0.24361 -0.23977 0.23114 0.22860 -0.22488 D37 D42 D33 D32 D31 1 0.22280 -0.21800 -0.20835 -0.20244 -0.20169 RFO step: Lambda0=2.049608702D-04 Lambda=-2.77771008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02484783 RMS(Int)= 0.00063547 Iteration 2 RMS(Cart)= 0.00062215 RMS(Int)= 0.00028814 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00028814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00070 0.00000 0.00306 0.00306 2.87392 R2 2.79179 -0.00058 0.00000 -0.00525 -0.00525 2.78654 R3 2.06706 0.00015 0.00000 0.00158 0.00158 2.06864 R4 2.07341 0.00031 0.00000 0.00084 0.00084 2.07425 R5 2.06157 -0.00007 0.00000 -0.00030 -0.00030 2.06126 R6 2.06150 0.00005 0.00000 0.00023 0.00023 2.06173 R7 2.06053 -0.00016 0.00000 -0.00067 -0.00067 2.05986 R8 2.76949 0.00023 0.00000 -0.00250 -0.00274 2.76675 R9 2.78315 0.00051 0.00000 -0.00018 -0.00040 2.78274 R10 2.05153 -0.00011 0.00000 -0.00110 -0.00110 2.05043 R11 2.06572 0.00037 0.00000 0.00050 0.00042 2.06614 R12 2.06471 -0.00016 0.00000 0.00202 0.00195 2.06666 R13 5.36468 0.00094 0.00000 0.05605 0.05613 5.42081 R14 5.60512 0.00049 0.00000 0.05937 0.05944 5.66456 R15 2.05244 -0.00009 0.00000 -0.00087 -0.00087 2.05157 R16 2.06424 -0.00029 0.00000 0.00114 0.00107 2.06532 R17 2.06334 0.00041 0.00000 0.00062 0.00055 2.06389 R18 5.69242 0.00028 0.00000 0.04213 0.04222 5.73465 R19 5.45763 0.00078 0.00000 0.05293 0.05303 5.51065 A1 2.05493 0.00033 0.00000 0.00234 0.00234 2.05727 A2 1.94659 -0.00006 0.00000 0.00267 0.00266 1.94925 A3 1.93565 -0.00002 0.00000 -0.00008 -0.00008 1.93557 A4 1.86082 0.00004 0.00000 0.00128 0.00127 1.86209 A5 1.82000 -0.00027 0.00000 -0.00446 -0.00445 1.81555 A6 1.82849 -0.00006 0.00000 -0.00272 -0.00272 1.82577 A7 1.94909 -0.00001 0.00000 -0.00077 -0.00077 1.94832 A8 1.93758 0.00015 0.00000 0.00181 0.00181 1.93939 A9 1.91154 -0.00013 0.00000 -0.00108 -0.00108 1.91046 A10 1.89720 -0.00012 0.00000 -0.00163 -0.00163 1.89558 A11 1.88160 0.00006 0.00000 0.00030 0.00030 1.88190 A12 1.88487 0.00004 0.00000 0.00140 0.00140 1.88627 A13 2.10651 -0.00021 0.00000 -0.00047 -0.00101 2.10550 A14 2.05479 -0.00021 0.00000 0.00185 0.00131 2.05610 A15 2.12177 0.00042 0.00000 -0.00047 -0.00112 2.12064 A16 1.97566 -0.00044 0.00000 -0.00531 -0.00521 1.97044 A17 1.87908 0.00017 0.00000 0.00327 0.00280 1.88187 A18 1.89177 -0.00014 0.00000 -0.00437 -0.00458 1.88719 A19 1.92599 0.00005 0.00000 0.00125 0.00125 1.92724 A20 1.92765 0.00034 0.00000 0.00494 0.00496 1.93261 A21 1.85930 0.00006 0.00000 0.00043 0.00099 1.86029 A22 1.88792 0.00004 0.00000 0.00565 0.00446 1.89238 A23 1.91491 -0.00005 0.00000 0.01326 0.01252 1.92743 A24 1.96875 -0.00038 0.00000 -0.00433 -0.00420 1.96455 A25 1.89396 -0.00015 0.00000 -0.00314 -0.00331 1.89066 A26 1.88471 0.00040 0.00000 0.00484 0.00435 1.88906 A27 1.91919 0.00032 0.00000 0.00355 0.00352 1.92272 A28 1.91874 0.00006 0.00000 0.00155 0.00153 1.92026 A29 1.87582 -0.00024 0.00000 -0.00246 -0.00186 1.87396 A30 1.90951 0.00005 0.00000 0.01689 0.01616 1.92567 A31 1.86097 -0.00015 0.00000 0.00540 0.00424 1.86522 A32 1.33579 0.00010 0.00000 -0.02293 -0.02306 1.31273 A33 1.40236 0.00014 0.00000 -0.00773 -0.00841 1.39396 D1 1.05862 -0.00015 0.00000 -0.00226 -0.00227 1.05636 D2 -1.06172 -0.00010 0.00000 -0.00092 -0.00092 -1.06264 D3 -3.14157 -0.00017 0.00000 -0.00308 -0.00309 3.13853 D4 -3.06561 0.00012 0.00000 0.00385 0.00386 -3.06175 D5 1.09723 0.00018 0.00000 0.00520 0.00520 1.10243 D6 -0.98262 0.00011 0.00000 0.00303 0.00303 -0.97958 D7 -1.03479 -0.00000 0.00000 0.00209 0.00209 -1.03270 D8 3.12805 0.00005 0.00000 0.00343 0.00343 3.13148 D9 1.04820 -0.00002 0.00000 0.00126 0.00126 1.04946 D10 -0.11413 -0.00021 0.00000 0.03928 0.03926 -0.07487 D11 3.04374 0.00010 0.00000 -0.02300 -0.02298 3.02076 D12 -2.31559 -0.00041 0.00000 0.03278 0.03276 -2.28283 D13 0.84228 -0.00010 0.00000 -0.02951 -0.02949 0.81279 D14 2.03882 -0.00024 0.00000 0.03715 0.03713 2.07595 D15 -1.08650 0.00006 0.00000 -0.02513 -0.02511 -1.11161 D16 -3.12519 -0.00003 0.00000 -0.04820 -0.04811 3.10989 D17 -0.99162 -0.00014 0.00000 -0.04774 -0.04793 -1.03954 D18 1.01321 -0.00006 0.00000 -0.04777 -0.04766 0.96556 D19 -0.00050 -0.00035 0.00000 0.01653 0.01649 0.01599 D20 2.13307 -0.00046 0.00000 0.01699 0.01667 2.14974 D21 -2.14529 -0.00039 0.00000 0.01696 0.01695 -2.12834 D22 3.10389 0.00001 0.00000 0.04790 0.04783 -3.13147 D23 -1.04833 0.00006 0.00000 0.04733 0.04722 -1.00111 D24 0.97997 -0.00009 0.00000 0.04536 0.04559 1.02556 D25 -0.02128 0.00033 0.00000 -0.01496 -0.01499 -0.03627 D26 2.10969 0.00037 0.00000 -0.01553 -0.01560 2.09409 D27 -2.14519 0.00022 0.00000 -0.01750 -0.01723 -2.16242 D28 -0.70383 0.00027 0.00000 0.06131 0.06151 -0.64232 D29 1.46016 -0.00013 0.00000 0.05768 0.05769 1.51785 D30 -2.73009 0.00033 0.00000 0.06456 0.06496 -2.66513 D31 0.68760 -0.00049 0.00000 0.04535 0.04543 0.73303 D32 -1.48600 -0.00007 0.00000 0.05173 0.05183 -1.43417 D33 2.70533 -0.00034 0.00000 0.04722 0.04694 2.75228 D34 0.22683 -0.00017 0.00000 -0.06870 -0.06840 0.15843 D35 -0.18595 0.00017 0.00000 -0.04626 -0.04607 -0.23202 D36 -0.64927 0.00051 0.00000 -0.04544 -0.04564 -0.69491 D37 1.51163 0.00014 0.00000 -0.05061 -0.05078 1.46085 D38 -2.68330 0.00024 0.00000 -0.04820 -0.04804 -2.73135 D39 0.70641 -0.00016 0.00000 -0.05989 -0.06008 0.64633 D40 -1.44814 0.00001 0.00000 -0.05866 -0.05868 -1.50682 D41 2.74650 -0.00026 0.00000 -0.06235 -0.06269 2.68382 D42 0.16537 -0.00015 0.00000 0.04698 0.04677 0.21214 D43 -0.23034 0.00013 0.00000 0.06810 0.06771 -0.16263 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.128748 0.001800 NO RMS Displacement 0.024942 0.001200 NO Predicted change in Energy=-3.590184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008111 -0.153967 -0.099403 2 6 0 -0.040221 1.029111 -1.054476 3 1 0 -0.845663 0.935177 -1.784016 4 1 0 0.905069 1.127557 -1.590259 5 1 0 -0.206379 1.946872 -0.490315 6 6 0 0.203508 -1.496385 -0.671681 7 6 0 0.282799 -1.685409 -2.121360 8 1 0 0.471601 -2.716103 -2.403022 9 1 0 -0.658025 -1.337284 -2.556201 10 1 0 1.067229 -1.028601 -2.507753 11 6 0 0.390005 -2.619619 0.262133 12 1 0 0.548476 -3.564244 -0.248942 13 1 0 1.242689 -2.392480 0.906967 14 1 0 -0.493752 -2.683558 0.900652 15 1 0 0.747262 -0.022643 0.681930 16 1 0 -0.956966 -0.243510 0.445101 17 35 0 3.455373 -1.072792 -0.696630 18 17 0 -2.792891 -2.025982 -0.768257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520812 0.000000 3 H 2.173856 1.090774 0.000000 4 H 2.167684 1.091023 1.771896 0.000000 5 H 2.146077 1.090033 1.762349 1.765353 0.000000 6 C 1.474574 2.565943 2.872375 2.867236 3.472307 7 C 2.553087 2.934485 2.873099 2.929516 4.011616 8 H 3.478696 4.013374 3.930674 3.952493 5.085415 9 H 2.803299 2.869963 2.407396 3.074370 3.906092 10 H 2.778757 2.751843 2.835379 2.348852 3.813865 11 C 2.523617 3.902791 4.283711 4.211647 4.666336 12 H 3.458633 4.700463 4.954278 4.892779 5.567806 13 H 2.754673 4.147336 4.761923 4.329063 4.783531 14 H 2.763112 4.220441 4.519571 4.762975 4.843372 15 H 1.094676 2.177480 3.087996 2.551609 2.482454 16 H 1.097646 2.169957 2.524016 3.080534 2.497230 17 Br 3.632718 4.094536 4.869626 3.484847 4.750722 18 Cl 3.421521 4.122221 3.686723 4.929037 4.748776 6 7 8 9 10 6 C 0.000000 7 C 1.464099 0.000000 8 H 2.134744 1.085040 0.000000 9 H 2.078212 1.093356 1.789039 0.000000 10 H 2.082306 1.093630 1.792598 1.753322 0.000000 11 C 1.472564 2.562280 2.668149 3.268907 3.265308 12 H 2.138634 2.665812 2.316315 3.426140 3.435232 13 H 2.091653 3.254551 3.413991 4.088971 3.681204 14 H 2.089924 3.275956 3.441981 3.713391 4.097898 15 H 2.073607 3.292256 4.104589 3.766776 3.359822 16 H 2.040489 3.194184 4.033154 3.208352 3.665117 17 Br 3.279433 3.531342 3.809874 4.521947 2.997557 18 Cl 3.044372 3.377388 3.715593 2.868571 4.349844 11 12 13 14 15 11 C 0.000000 12 H 1.085646 0.000000 13 H 1.092919 1.786362 0.000000 14 H 1.092164 1.784213 1.760680 0.000000 15 H 2.654834 3.667285 2.431505 2.944218 0.000000 16 H 2.737463 3.711513 3.109642 2.525060 1.734722 17 Br 3.564881 3.854582 3.034644 4.554279 3.215137 18 Cl 3.397784 3.714925 4.384815 2.916111 4.318459 16 17 18 16 H 0.000000 17 Br 4.632493 0.000000 18 Cl 2.831972 6.320957 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736861 1.017873 0.820945 2 6 0 -0.642889 2.337886 0.071543 3 1 0 -1.462144 2.456167 -0.638824 4 1 0 0.301205 2.416340 -0.469623 5 1 0 -0.695242 3.163187 0.781689 6 6 0 -0.688577 -0.227355 0.032626 7 6 0 -0.648398 -0.183180 -1.430255 8 1 0 -0.583364 -1.168137 -1.880745 9 1 0 -1.547579 0.335062 -1.774241 10 1 0 0.202245 0.435958 -1.728751 11 6 0 -0.622529 -1.502556 0.766074 12 1 0 -0.580307 -2.362048 0.104168 13 1 0 0.258082 -1.481675 1.413037 14 1 0 -1.500332 -1.570988 1.412295 15 1 0 0.037587 0.933340 1.589970 16 1 0 -1.683364 0.947111 1.372262 17 35 0 2.589954 -0.173133 -0.021939 18 17 0 -3.727037 -0.394157 -0.057587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186168 0.4558870 0.4215769 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 546.5941222417 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 546.5629250139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.736861 1.017873 0.820945 2 C 2 1.9255 1.100 -0.642889 2.337886 0.071543 3 H 3 1.4430 1.100 -1.462144 2.456167 -0.638824 4 H 4 1.4430 1.100 0.301205 2.416340 -0.469623 5 H 5 1.4430 1.100 -0.695242 3.163187 0.781689 6 C 6 1.9255 1.100 -0.688577 -0.227355 0.032626 7 C 7 1.9255 1.100 -0.648398 -0.183180 -1.430255 8 H 8 1.4430 1.100 -0.583364 -1.168137 -1.880745 9 H 9 1.4430 1.100 -1.547579 0.335062 -1.774241 10 H 10 1.4430 1.100 0.202245 0.435958 -1.728751 11 C 11 1.9255 1.100 -0.622529 -1.502556 0.766074 12 H 12 1.4430 1.100 -0.580307 -2.362048 0.104168 13 H 13 1.4430 1.100 0.258082 -1.481675 1.413037 14 H 14 1.4430 1.100 -1.500332 -1.570988 1.412295 15 H 15 1.4430 1.100 0.037587 0.933340 1.589970 16 H 16 1.4430 1.100 -1.683364 0.947111 1.372262 17 Br 17 2.0945 1.100 2.589954 -0.173133 -0.021939 18 Cl 18 1.9735 1.100 -3.727037 -0.394157 -0.057587 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.24D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.003107 0.000709 -0.003324 Ang= -0.53 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 901 582. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 793 643. Error on total polarization charges = 0.03521 SCF Done: E(RB3LYP) = -3231.79649322 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001175089 -0.000040497 -0.000094027 2 6 -0.000134002 -0.000052094 0.000217022 3 1 -0.000033044 -0.000119599 -0.000037170 4 1 0.000008677 0.000086487 0.000096561 5 1 0.000068853 -0.000009821 0.000009632 6 6 0.004406556 0.000794846 0.000405016 7 6 -0.001623668 -0.000138922 -0.000245228 8 1 0.000033547 -0.000165423 -0.000411661 9 1 0.000361183 0.000245319 -0.000825885 10 1 -0.000549230 -0.000540337 -0.000098562 11 6 -0.001789383 -0.000120161 -0.000031979 12 1 -0.000008606 -0.000309914 0.000197639 13 1 -0.000419500 -0.000328473 -0.000313793 14 1 0.000327291 -0.000274869 0.000817170 15 1 -0.000044094 -0.000076500 -0.000203074 16 1 0.000009348 0.000549557 0.000294800 17 35 0.000588881 0.000570791 0.000231006 18 17 -0.000027721 -0.000070391 -0.000007466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406556 RMS 0.000768067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959342 RMS 0.000299270 Search for a saddle point. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00070 0.00408 0.00451 0.00773 0.01010 Eigenvalues --- 0.01734 0.01794 0.02854 0.03060 0.03127 Eigenvalues --- 0.03681 0.03916 0.04141 0.04834 0.05361 Eigenvalues --- 0.05762 0.06035 0.07382 0.07397 0.08231 Eigenvalues --- 0.08948 0.09754 0.11049 0.12244 0.12658 Eigenvalues --- 0.13037 0.15909 0.15984 0.16004 0.17479 Eigenvalues --- 0.20358 0.21874 0.24923 0.25665 0.26937 Eigenvalues --- 0.29956 0.33270 0.33877 0.34181 0.34227 Eigenvalues --- 0.34248 0.34275 0.34431 0.34484 0.34562 Eigenvalues --- 0.34811 0.34813 0.34885 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D38 D36 1 0.29031 0.28226 0.25907 -0.22551 -0.21728 D37 D42 D33 D35 D32 1 -0.21234 0.20973 0.19384 -0.18518 0.18056 RFO step: Lambda0=6.623136911D-04 Lambda=-1.48519986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10814362 RMS(Int)= 0.00636796 Iteration 2 RMS(Cart)= 0.00623127 RMS(Int)= 0.00134275 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00134269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87392 -0.00027 0.00000 -0.00094 -0.00094 2.87298 R2 2.78654 0.00062 0.00000 0.00989 0.00989 2.79643 R3 2.06864 -0.00018 0.00000 0.00105 0.00105 2.06969 R4 2.07425 0.00010 0.00000 -0.00474 -0.00474 2.06951 R5 2.06126 0.00005 0.00000 0.00008 0.00008 2.06134 R6 2.06173 -0.00003 0.00000 0.00005 0.00005 2.06178 R7 2.05986 -0.00001 0.00000 0.00041 0.00041 2.06027 R8 2.76675 0.00096 0.00000 0.01143 0.01010 2.77685 R9 2.78274 0.00044 0.00000 0.00605 0.00516 2.78790 R10 2.05043 0.00027 0.00000 0.00127 0.00127 2.05170 R11 2.06614 -0.00005 0.00000 -0.00502 -0.00531 2.06084 R12 2.06666 -0.00044 0.00000 0.00329 0.00323 2.06990 R13 5.42081 0.00020 0.00000 -0.09862 -0.09805 5.32276 R14 5.66456 0.00046 0.00000 -0.04133 -0.04086 5.62370 R15 2.05157 0.00018 0.00000 0.00078 0.00078 2.05236 R16 2.06532 -0.00036 0.00000 0.00300 0.00252 2.06784 R17 2.06389 0.00008 0.00000 -0.00198 -0.00249 2.06140 R18 5.73465 0.00040 0.00000 -0.05677 -0.05656 5.67808 R19 5.51065 0.00020 0.00000 -0.07146 -0.07107 5.43958 A1 2.05727 0.00019 0.00000 -0.00201 -0.00212 2.05515 A2 1.94925 0.00003 0.00000 -0.00626 -0.00639 1.94287 A3 1.93557 -0.00040 0.00000 -0.00025 -0.00035 1.93522 A4 1.86209 -0.00022 0.00000 -0.01409 -0.01416 1.84793 A5 1.81555 0.00042 0.00000 0.02457 0.02457 1.84011 A6 1.82577 -0.00001 0.00000 -0.00024 -0.00015 1.82562 A7 1.94832 -0.00011 0.00000 -0.00290 -0.00290 1.94542 A8 1.93939 0.00004 0.00000 0.00484 0.00485 1.94423 A9 1.91046 -0.00002 0.00000 0.00012 0.00012 1.91058 A10 1.89558 0.00006 0.00000 -0.00001 -0.00001 1.89556 A11 1.88190 0.00010 0.00000 0.00140 0.00140 1.88330 A12 1.88627 -0.00006 0.00000 -0.00359 -0.00359 1.88268 A13 2.10550 0.00027 0.00000 0.00020 -0.00193 2.10357 A14 2.05610 -0.00019 0.00000 -0.00671 -0.00875 2.04735 A15 2.12064 -0.00006 0.00000 0.00136 -0.00152 2.11912 A16 1.97044 0.00014 0.00000 -0.00218 -0.00195 1.96849 A17 1.88187 0.00057 0.00000 0.01006 0.00867 1.89055 A18 1.88719 -0.00040 0.00000 0.00312 0.00175 1.88893 A19 1.92724 -0.00022 0.00000 -0.00967 -0.00941 1.91783 A20 1.93261 0.00009 0.00000 -0.00338 -0.00350 1.92911 A21 1.86029 -0.00019 0.00000 0.00288 0.00528 1.86557 A22 1.89238 -0.00065 0.00000 -0.04445 -0.04845 1.84393 A23 1.92743 0.00031 0.00000 0.00317 -0.00097 1.92646 A24 1.96455 0.00017 0.00000 -0.00021 0.00058 1.96513 A25 1.89066 -0.00050 0.00000 0.00387 0.00185 1.89251 A26 1.88906 0.00052 0.00000 0.00717 0.00549 1.89455 A27 1.92272 0.00013 0.00000 -0.00198 -0.00220 1.92051 A28 1.92026 -0.00022 0.00000 -0.00643 -0.00632 1.91395 A29 1.87396 -0.00012 0.00000 -0.00224 0.00082 1.87478 A30 1.92567 0.00035 0.00000 -0.00420 -0.00992 1.91575 A31 1.86522 -0.00067 0.00000 -0.03932 -0.04424 1.82098 A32 1.31273 -0.00013 0.00000 -0.00154 -0.00463 1.30810 A33 1.39396 0.00054 0.00000 0.05532 0.05379 1.44775 D1 1.05636 0.00014 0.00000 -0.00321 -0.00323 1.05313 D2 -1.06264 0.00011 0.00000 -0.00457 -0.00458 -1.06723 D3 3.13853 0.00017 0.00000 -0.00321 -0.00323 3.13530 D4 -3.06175 0.00001 0.00000 -0.03040 -0.03039 -3.09214 D5 1.10243 -0.00001 0.00000 -0.03176 -0.03175 1.07069 D6 -0.97958 0.00005 0.00000 -0.03040 -0.03039 -1.00997 D7 -1.03270 -0.00023 0.00000 -0.03475 -0.03474 -1.06745 D8 3.13148 -0.00026 0.00000 -0.03611 -0.03610 3.09538 D9 1.04946 -0.00020 0.00000 -0.03475 -0.03474 1.01473 D10 -0.07487 -0.00018 0.00000 0.19251 0.19245 0.11759 D11 3.02076 0.00038 0.00000 0.06732 0.06737 3.08812 D12 -2.28283 -0.00018 0.00000 0.21500 0.21487 -2.06797 D13 0.81279 0.00038 0.00000 0.08980 0.08978 0.90257 D14 2.07595 -0.00025 0.00000 0.21045 0.21048 2.28643 D15 -1.11161 0.00031 0.00000 0.08526 0.08539 -1.02622 D16 3.10989 0.00012 0.00000 -0.05959 -0.05986 3.05003 D17 -1.03954 0.00033 0.00000 -0.06615 -0.06694 -1.10648 D18 0.96556 0.00020 0.00000 -0.05607 -0.05537 0.91019 D19 0.01599 -0.00046 0.00000 0.07051 0.07063 0.08662 D20 2.14974 -0.00025 0.00000 0.06395 0.06355 2.21329 D21 -2.12834 -0.00038 0.00000 0.07403 0.07512 -2.05322 D22 -3.13147 -0.00015 0.00000 0.08237 0.08242 -3.04905 D23 -1.00111 -0.00023 0.00000 0.08243 0.08130 -0.91980 D24 1.02556 -0.00035 0.00000 0.08565 0.08620 1.11177 D25 -0.03627 0.00042 0.00000 -0.04401 -0.04387 -0.08013 D26 2.09409 0.00035 0.00000 -0.04394 -0.04498 2.04911 D27 -2.16242 0.00022 0.00000 -0.04073 -0.04009 -2.20251 D28 -0.64232 -0.00023 0.00000 0.11163 0.11161 -0.53071 D29 1.51785 0.00019 0.00000 0.10944 0.10891 1.62676 D30 -2.66513 0.00006 0.00000 0.10167 0.10259 -2.56255 D31 0.73303 -0.00044 0.00000 0.12019 0.11911 0.85214 D32 -1.43417 -0.00040 0.00000 0.12301 0.12265 -1.31152 D33 2.75228 -0.00007 0.00000 0.13484 0.13277 2.88505 D34 0.15843 0.00004 0.00000 -0.11775 -0.11782 0.04061 D35 -0.23202 0.00023 0.00000 -0.12843 -0.13001 -0.36203 D36 -0.69491 0.00038 0.00000 -0.14669 -0.14621 -0.84112 D37 1.46085 0.00035 0.00000 -0.14567 -0.14568 1.31517 D38 -2.73135 0.00009 0.00000 -0.15591 -0.15406 -2.88541 D39 0.64633 0.00031 0.00000 -0.12903 -0.12817 0.51816 D40 -1.50682 -0.00011 0.00000 -0.12937 -0.12845 -1.63527 D41 2.68382 -0.00007 0.00000 -0.12197 -0.12270 2.56112 D42 0.21214 -0.00026 0.00000 0.14485 0.14539 0.35753 D43 -0.16263 -0.00002 0.00000 0.12829 0.12911 -0.03352 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.499832 0.001800 NO RMS Displacement 0.109625 0.001200 NO Predicted change in Energy= 4.188135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012406 -0.148592 -0.094664 2 6 0 -0.160103 1.020315 -1.055497 3 1 0 -1.032382 0.900015 -1.699342 4 1 0 0.724171 1.132578 -1.684656 5 1 0 -0.286639 1.942933 -0.488570 6 6 0 0.162603 -1.498955 -0.674084 7 6 0 0.338384 -1.672546 -2.122612 8 1 0 0.545893 -2.701321 -2.400705 9 1 0 -0.568498 -1.329163 -2.621556 10 1 0 1.150511 -1.014718 -2.450462 11 6 0 0.374377 -2.616350 0.265634 12 1 0 0.584709 -3.553601 -0.241168 13 1 0 1.202729 -2.356107 0.931588 14 1 0 -0.518726 -2.725030 0.882485 15 1 0 0.834597 -0.001618 0.583951 16 1 0 -0.883926 -0.224884 0.564095 17 35 0 3.522921 -1.337292 -0.683037 18 17 0 -2.666213 -1.819522 -0.806934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520315 0.000000 3 H 2.171387 1.090815 0.000000 4 H 2.170718 1.091047 1.771942 0.000000 5 H 2.145890 1.090249 1.763456 1.763245 0.000000 6 C 1.479809 2.568333 2.869529 2.874297 3.476036 7 C 2.560871 2.939171 2.945544 2.865198 4.016520 8 H 3.485103 4.019774 3.994056 3.904266 5.091018 9 H 2.843971 2.852958 2.456603 2.934100 3.916080 10 H 2.766285 2.793741 2.999233 2.319289 3.829114 11 C 2.523736 3.905943 4.266723 4.240336 4.668279 12 H 3.460071 4.705165 4.957413 4.905444 5.570668 13 H 2.720821 4.148017 4.745508 4.386876 4.766216 14 H 2.801645 4.232257 4.480025 4.797515 4.870681 15 H 1.095232 2.172916 3.084150 2.538735 2.487720 16 H 1.095140 2.167376 2.531913 3.079864 2.482798 17 Br 3.775941 4.388816 5.175829 3.864777 5.030949 18 Cl 3.215903 3.795662 3.295706 4.580393 4.463160 6 7 8 9 10 6 C 0.000000 7 C 1.469444 0.000000 8 H 2.138648 1.085713 0.000000 9 H 2.087100 1.090547 1.781421 0.000000 10 H 2.089489 1.095342 1.792392 1.755887 0.000000 11 C 1.475294 2.568226 2.673201 3.298747 3.247274 12 H 2.141765 2.671867 2.321957 3.456047 3.412776 13 H 2.096368 3.246920 3.413910 4.100817 3.638725 14 H 2.095323 3.297419 3.451567 3.772165 4.101226 15 H 2.067909 3.219273 4.034838 3.742503 3.214629 16 H 2.061933 3.287577 4.119121 3.386340 3.721602 17 Br 3.364217 3.510847 3.697791 4.527432 2.975933 18 Cl 2.850020 3.283324 3.692601 2.816684 4.232762 11 12 13 14 15 11 C 0.000000 12 H 1.086060 0.000000 13 H 1.094253 1.786420 0.000000 14 H 1.090848 1.779521 1.761228 0.000000 15 H 2.673940 3.655113 2.408318 3.055746 0.000000 16 H 2.718734 3.726351 3.005211 2.546659 1.733079 17 Br 3.528357 3.706800 3.004711 4.550999 3.258278 18 Cl 3.321224 3.727682 4.275406 2.878504 4.182704 16 17 18 16 H 0.000000 17 Br 4.713077 0.000000 18 Cl 2.756654 6.209129 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886068 1.003961 0.829999 2 6 0 -1.036806 2.313268 0.072138 3 1 0 -1.923625 2.307023 -0.562993 4 1 0 -0.164033 2.515494 -0.550563 5 1 0 -1.138750 3.134384 0.782080 6 6 0 -0.741952 -0.237858 0.038197 7 6 0 -0.598171 -0.178893 -1.423007 8 1 0 -0.410895 -1.151945 -1.866708 9 1 0 -1.510095 0.249667 -1.840170 10 1 0 0.216304 0.514288 -1.659445 11 6 0 -0.526861 -1.493621 0.782030 12 1 0 -0.340130 -2.339709 0.127207 13 1 0 0.318468 -1.352325 1.462355 14 1 0 -1.408661 -1.690244 1.393355 15 1 0 -0.023433 1.031231 1.504277 16 1 0 -1.744981 0.832358 1.487381 17 35 0 2.619432 -0.112667 -0.019907 18 17 0 -3.577126 -0.502826 -0.080952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191062 0.4619562 0.4270933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 548.3155982429 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 548.2840918153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.886068 1.003961 0.829999 2 C 2 1.9255 1.100 -1.036806 2.313268 0.072138 3 H 3 1.4430 1.100 -1.923625 2.307023 -0.562993 4 H 4 1.4430 1.100 -0.164033 2.515494 -0.550563 5 H 5 1.4430 1.100 -1.138750 3.134384 0.782080 6 C 6 1.9255 1.100 -0.741952 -0.237858 0.038197 7 C 7 1.9255 1.100 -0.598171 -0.178893 -1.423007 8 H 8 1.4430 1.100 -0.410895 -1.151945 -1.866708 9 H 9 1.4430 1.100 -1.510095 0.249667 -1.840170 10 H 10 1.4430 1.100 0.216304 0.514288 -1.659445 11 C 11 1.9255 1.100 -0.526861 -1.493621 0.782030 12 H 12 1.4430 1.100 -0.340130 -2.339709 0.127207 13 H 13 1.4430 1.100 0.318468 -1.352325 1.462355 14 H 14 1.4430 1.100 -1.408661 -1.690244 1.393355 15 H 15 1.4430 1.100 -0.023433 1.031231 1.504277 16 H 16 1.4430 1.100 -1.744981 0.832358 1.487381 17 Br 17 2.0945 1.100 2.619432 -0.112667 -0.019907 18 Cl 18 1.9735 1.100 -3.577126 -0.502826 -0.080952 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.22D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999738 0.000173 0.002431 -0.022757 Ang= 2.62 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 761 188. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-12 for 807 766. Error on total polarization charges = 0.03490 SCF Done: E(RB3LYP) = -3231.79655332 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004549175 -0.000148654 0.000425720 2 6 0.000528584 0.000284629 0.000130486 3 1 0.000065465 -0.000596732 0.000114459 4 1 -0.000149722 0.000395442 -0.000169064 5 1 0.000128736 0.000038170 -0.000007764 6 6 0.000838043 0.001702891 0.000177644 7 6 -0.002747390 -0.000482647 -0.000650124 8 1 0.000593181 0.000041951 0.000091925 9 1 0.000653263 0.001420971 -0.001383872 10 1 -0.000570414 -0.001521941 0.000915338 11 6 -0.003245852 -0.001279621 0.000750611 12 1 0.000253936 -0.000003914 -0.000032410 13 1 -0.000798727 -0.000429453 -0.001478462 14 1 0.000407282 -0.000083508 0.001353795 15 1 0.002146632 -0.000336727 -0.000775311 16 1 0.001959261 0.001209211 0.000661811 17 35 0.002661158 0.001137659 0.000470849 18 17 0.001825739 -0.001347726 -0.000595631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004549175 RMS 0.001253840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711212 RMS 0.000935011 Search for a saddle point. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00373 0.00410 0.00452 0.00773 0.01009 Eigenvalues --- 0.01735 0.01788 0.02858 0.03052 0.03133 Eigenvalues --- 0.03680 0.03916 0.04162 0.04849 0.05362 Eigenvalues --- 0.05762 0.06035 0.07379 0.07397 0.08230 Eigenvalues --- 0.08943 0.09757 0.10980 0.12169 0.12631 Eigenvalues --- 0.13034 0.15907 0.15984 0.16002 0.17444 Eigenvalues --- 0.20297 0.21887 0.24418 0.25626 0.26935 Eigenvalues --- 0.29956 0.33268 0.33875 0.34132 0.34220 Eigenvalues --- 0.34248 0.34275 0.34429 0.34482 0.34553 Eigenvalues --- 0.34811 0.34813 0.34884 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D38 D37 1 -0.36125 -0.35206 -0.30659 0.20693 0.19650 D36 D42 D13 D33 D15 1 0.19138 -0.18605 -0.17805 -0.17413 -0.16886 RFO step: Lambda0=8.257649789D-04 Lambda=-9.21158390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06281789 RMS(Int)= 0.00240284 Iteration 2 RMS(Cart)= 0.00232686 RMS(Int)= 0.00067081 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00067080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87298 -0.00001 0.00000 -0.00028 -0.00028 2.87270 R2 2.79643 0.00091 0.00000 -0.00569 -0.00569 2.79074 R3 2.06969 0.00113 0.00000 0.00004 0.00004 2.06973 R4 2.06951 -0.00124 0.00000 0.00268 0.00268 2.07219 R5 2.06134 -0.00005 0.00000 -0.00000 -0.00000 2.06134 R6 2.06178 0.00001 0.00000 -0.00011 -0.00011 2.06167 R7 2.06027 0.00002 0.00000 -0.00031 -0.00031 2.05996 R8 2.77685 0.00082 0.00000 -0.00428 -0.00488 2.77197 R9 2.78790 0.00118 0.00000 -0.00167 -0.00206 2.78584 R10 2.05170 0.00005 0.00000 -0.00031 -0.00031 2.05139 R11 2.06084 -0.00046 0.00000 0.00361 0.00349 2.06433 R12 2.06990 -0.00042 0.00000 -0.00398 -0.00401 2.06589 R13 5.32276 -0.00073 0.00000 0.08355 0.08378 5.40655 R14 5.62370 0.00140 0.00000 0.07518 0.07540 5.69910 R15 2.05236 0.00007 0.00000 -0.00010 -0.00010 2.05225 R16 2.06784 -0.00054 0.00000 -0.00327 -0.00349 2.06435 R17 2.06140 -0.00042 0.00000 0.00197 0.00175 2.06315 R18 5.67808 0.00120 0.00000 0.08144 0.08152 5.75960 R19 5.43958 -0.00055 0.00000 0.06612 0.06629 5.50587 A1 2.05515 -0.00014 0.00000 0.00292 0.00291 2.05805 A2 1.94287 0.00032 0.00000 0.00258 0.00256 1.94543 A3 1.93522 -0.00049 0.00000 -0.00059 -0.00059 1.93463 A4 1.84793 -0.00112 0.00000 0.00267 0.00265 1.85058 A5 1.84011 0.00146 0.00000 -0.00708 -0.00708 1.83304 A6 1.82562 0.00003 0.00000 -0.00124 -0.00124 1.82438 A7 1.94542 -0.00095 0.00000 -0.00056 -0.00056 1.94486 A8 1.94423 0.00078 0.00000 -0.00160 -0.00160 1.94263 A9 1.91058 0.00007 0.00000 -0.00014 -0.00014 1.91044 A10 1.89556 0.00001 0.00000 0.00044 0.00044 1.89600 A11 1.88330 0.00039 0.00000 0.00039 0.00039 1.88369 A12 1.88268 -0.00031 0.00000 0.00161 0.00161 1.88429 A13 2.10357 -0.00003 0.00000 0.00446 0.00320 2.10677 A14 2.04735 0.00067 0.00000 0.00967 0.00843 2.05578 A15 2.11912 -0.00075 0.00000 0.00112 -0.00082 2.11830 A16 1.96849 0.00020 0.00000 0.00441 0.00438 1.97287 A17 1.89055 0.00179 0.00000 0.00552 0.00497 1.89552 A18 1.88893 -0.00177 0.00000 -0.01037 -0.01100 1.87794 A19 1.91783 -0.00034 0.00000 0.00692 0.00700 1.92483 A20 1.92911 0.00013 0.00000 0.00074 0.00066 1.92978 A21 1.86557 -0.00000 0.00000 -0.00802 -0.00689 1.85868 A22 1.84393 -0.00271 0.00000 0.03434 0.03263 1.87656 A23 1.92646 0.00261 0.00000 0.01138 0.00930 1.93576 A24 1.96513 0.00021 0.00000 0.00174 0.00198 1.96711 A25 1.89251 -0.00151 0.00000 -0.00974 -0.01075 1.88176 A26 1.89455 0.00138 0.00000 0.00641 0.00580 1.90035 A27 1.92051 0.00029 0.00000 0.00076 0.00067 1.92118 A28 1.91395 -0.00051 0.00000 0.00397 0.00398 1.91793 A29 1.87478 0.00014 0.00000 -0.00344 -0.00202 1.87277 A30 1.91575 0.00240 0.00000 0.01920 0.01641 1.93216 A31 1.82098 -0.00233 0.00000 0.03337 0.03125 1.85223 A32 1.30810 -0.00147 0.00000 -0.00803 -0.00962 1.29848 A33 1.44775 0.00168 0.00000 -0.03904 -0.03961 1.40814 D1 1.05313 0.00089 0.00000 0.00295 0.00294 1.05607 D2 -1.06723 0.00099 0.00000 0.00390 0.00389 -1.06333 D3 3.13530 0.00084 0.00000 0.00299 0.00299 3.13829 D4 -3.09214 -0.00049 0.00000 0.01121 0.01122 -3.08093 D5 1.07069 -0.00040 0.00000 0.01216 0.01217 1.08285 D6 -1.00997 -0.00055 0.00000 0.01126 0.01126 -0.99871 D7 -1.06745 -0.00056 0.00000 0.01089 0.01089 -1.05655 D8 3.09538 -0.00047 0.00000 0.01184 0.01184 3.10723 D9 1.01473 -0.00062 0.00000 0.01094 0.01094 1.02566 D10 0.11759 0.00098 0.00000 -0.10322 -0.10328 0.01430 D11 3.08812 0.00022 0.00000 -0.00474 -0.00467 3.08345 D12 -2.06797 0.00160 0.00000 -0.11103 -0.11110 -2.17906 D13 0.90257 0.00084 0.00000 -0.01254 -0.01248 0.89008 D14 2.28643 0.00143 0.00000 -0.10783 -0.10789 2.17854 D15 -1.02622 0.00066 0.00000 -0.00934 -0.00928 -1.03550 D16 3.05003 -0.00118 0.00000 0.03207 0.03185 3.08187 D17 -1.10648 -0.00023 0.00000 0.04755 0.04718 -1.05930 D18 0.91019 -0.00022 0.00000 0.03558 0.03592 0.94611 D19 0.08662 -0.00053 0.00000 -0.07138 -0.07127 0.01535 D20 2.21329 0.00042 0.00000 -0.05590 -0.05594 2.15736 D21 -2.05322 0.00043 0.00000 -0.06788 -0.06719 -2.12041 D22 -3.04905 0.00110 0.00000 -0.04744 -0.04733 -3.09637 D23 -0.91980 0.00055 0.00000 -0.05214 -0.05267 -0.97247 D24 1.11177 0.00064 0.00000 -0.05803 -0.05776 1.05401 D25 -0.08013 0.00040 0.00000 0.05234 0.05240 -0.02773 D26 2.04911 -0.00014 0.00000 0.04763 0.04706 2.09617 D27 -2.20251 -0.00005 0.00000 0.04175 0.04197 -2.16053 D28 -0.53071 -0.00162 0.00000 -0.07878 -0.07882 -0.60953 D29 1.62676 -0.00042 0.00000 -0.06529 -0.06550 1.56126 D30 -2.56255 -0.00045 0.00000 -0.06528 -0.06491 -2.62745 D31 0.85214 -0.00084 0.00000 -0.08555 -0.08629 0.76585 D32 -1.31152 0.00002 0.00000 -0.08456 -0.08481 -1.39633 D33 2.88505 0.00035 0.00000 -0.08849 -0.08947 2.79558 D34 0.04061 0.00074 0.00000 0.07472 0.07453 0.11514 D35 -0.36203 0.00078 0.00000 0.09227 0.09098 -0.27105 D36 -0.84112 0.00073 0.00000 0.10374 0.10421 -0.73691 D37 1.31517 0.00019 0.00000 0.09997 0.10007 1.41524 D38 -2.88541 -0.00018 0.00000 0.10314 0.10404 -2.78137 D39 0.51816 0.00140 0.00000 0.08828 0.08870 0.60686 D40 -1.63527 0.00057 0.00000 0.07944 0.07985 -1.55542 D41 2.56112 0.00042 0.00000 0.07832 0.07799 2.63911 D42 0.35753 -0.00077 0.00000 -0.10193 -0.10121 0.25632 D43 -0.03352 -0.00071 0.00000 -0.08231 -0.08177 -0.11529 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.354768 0.001800 NO RMS Displacement 0.063775 0.001200 NO Predicted change in Energy= 1.058297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007192 -0.149742 -0.097136 2 6 0 -0.094459 1.025416 -1.056083 3 1 0 -0.941829 0.914550 -1.733985 4 1 0 0.814822 1.132726 -1.649334 5 1 0 -0.236480 1.945560 -0.489120 6 6 0 0.198635 -1.496587 -0.671841 7 6 0 0.304819 -1.683714 -2.122839 8 1 0 0.502166 -2.713182 -2.405086 9 1 0 -0.619731 -1.334094 -2.587918 10 1 0 1.101169 -1.027220 -2.483357 11 6 0 0.371967 -2.624016 0.262041 12 1 0 0.550708 -3.566461 -0.247130 13 1 0 1.212003 -2.387617 0.919158 14 1 0 -0.518306 -2.703575 0.888979 15 1 0 0.820201 -0.009963 0.623324 16 1 0 -0.896083 -0.229526 0.519438 17 35 0 3.503318 -1.149557 -0.664026 18 17 0 -2.768107 -1.946856 -0.800618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520167 0.000000 3 H 2.170860 1.090815 0.000000 4 H 2.169403 1.090987 1.772171 0.000000 5 H 2.145534 1.090084 1.763572 1.764095 0.000000 6 C 1.476797 2.567887 2.870956 2.872014 3.474347 7 C 2.558345 2.938839 2.907974 2.901145 4.016674 8 H 3.484661 4.019065 3.961810 3.931911 5.091208 9 H 2.828378 2.861768 2.426798 3.004011 3.912539 10 H 2.767817 2.771273 2.916483 2.333014 3.821480 11 C 2.526678 3.908114 4.269851 4.238229 4.670704 12 H 3.462930 4.707014 4.951552 4.911038 5.573204 13 H 2.737245 4.154180 4.752102 4.375811 4.780980 14 H 2.787586 4.227089 4.488891 4.789308 4.857266 15 H 1.095255 2.174631 3.084863 2.543765 2.485594 16 H 1.096556 2.167889 2.527630 3.080015 2.486616 17 Br 3.680203 4.222347 5.016441 3.661647 4.857616 18 Cl 3.380354 4.006002 3.520527 4.800159 4.653715 6 7 8 9 10 6 C 0.000000 7 C 1.466863 0.000000 8 H 2.139245 1.085548 0.000000 9 H 2.089851 1.092394 1.787167 0.000000 10 H 2.077610 1.093221 1.790922 1.751172 0.000000 11 C 1.474204 2.564436 2.671791 3.281712 3.258636 12 H 2.142129 2.668986 2.321038 3.439867 3.428041 13 H 2.086176 3.251494 3.414742 4.094478 3.666071 14 H 2.099282 3.284616 3.448524 3.738259 4.099454 15 H 2.067329 3.257065 4.071831 3.760160 3.281040 16 H 2.054994 3.246299 4.083686 3.309396 3.693523 17 Br 3.322863 3.555820 3.805670 4.553564 3.015833 18 Cl 3.003478 3.355650 3.722399 2.861021 4.318408 11 12 13 14 15 11 C 0.000000 12 H 1.086005 0.000000 13 H 1.092404 1.785276 0.000000 14 H 1.091772 1.782725 1.759179 0.000000 15 H 2.676698 3.671375 2.427811 3.019556 0.000000 16 H 2.721725 3.716984 3.043216 2.529861 1.733387 17 Br 3.582874 3.838376 3.047850 4.582603 3.186701 18 Cl 3.383468 3.734167 4.358116 2.913582 4.319157 16 17 18 16 H 0.000000 17 Br 4.647771 0.000000 18 Cl 2.862908 6.323378 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770305 1.011853 0.823365 2 6 0 -0.796610 2.331815 0.069763 3 1 0 -1.665377 2.398896 -0.586455 4 1 0 0.104736 2.463497 -0.530644 5 1 0 -0.849537 3.155520 0.781796 6 6 0 -0.703428 -0.234123 0.033428 7 6 0 -0.645922 -0.190057 -1.431645 8 1 0 -0.540415 -1.171961 -1.882364 9 1 0 -1.548866 0.301271 -1.801256 10 1 0 0.193377 0.452644 -1.710291 11 6 0 -0.602344 -1.508615 0.767409 12 1 0 -0.513357 -2.366517 0.107490 13 1 0 0.268975 -1.448268 1.423540 14 1 0 -1.481705 -1.619963 1.404821 15 1 0 0.067570 0.968943 1.527430 16 1 0 -1.662873 0.902981 1.450982 17 35 0 2.617929 -0.150296 -0.021130 18 17 0 -3.699317 -0.425996 -0.059966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4150812 0.4525992 0.4187952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 545.0431646736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 545.0120594851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.770305 1.011853 0.823365 2 C 2 1.9255 1.100 -0.796610 2.331815 0.069763 3 H 3 1.4430 1.100 -1.665377 2.398896 -0.586455 4 H 4 1.4430 1.100 0.104736 2.463497 -0.530644 5 H 5 1.4430 1.100 -0.849537 3.155520 0.781796 6 C 6 1.9255 1.100 -0.703428 -0.234123 0.033428 7 C 7 1.9255 1.100 -0.645922 -0.190057 -1.431645 8 H 8 1.4430 1.100 -0.540415 -1.171961 -1.882364 9 H 9 1.4430 1.100 -1.548866 0.301271 -1.801256 10 H 10 1.4430 1.100 0.193377 0.452644 -1.710291 11 C 11 1.9255 1.100 -0.602344 -1.508615 0.767409 12 H 12 1.4430 1.100 -0.513357 -2.366517 0.107490 13 H 13 1.4430 1.100 0.268975 -1.448268 1.423540 14 H 14 1.4430 1.100 -1.481705 -1.619963 1.404821 15 H 15 1.4430 1.100 0.067570 0.968943 1.527430 16 H 16 1.4430 1.100 -1.662873 0.902981 1.450982 17 Br 17 2.0945 1.100 2.617929 -0.150296 -0.021130 18 Cl 18 1.9735 1.100 -3.699317 -0.425996 -0.059966 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.22D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999885 0.000108 -0.002325 0.014980 Ang= 1.74 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 784 367. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 917 49. Error on total polarization charges = 0.03523 SCF Done: E(RB3LYP) = -3231.79658186 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002322480 -0.000601090 -0.000164088 2 6 0.000267675 -0.000111907 -0.000054988 3 1 0.000012519 -0.000175165 -0.000033279 4 1 -0.000062312 0.000239931 -0.000107395 5 1 0.000051098 -0.000035660 -0.000021741 6 6 -0.000372584 -0.000419909 -0.000433413 7 6 -0.000458635 -0.000111231 0.000744859 8 1 -0.000037455 0.000014115 0.000128282 9 1 0.000239756 0.000765192 -0.000068359 10 1 0.000272857 -0.000337869 -0.000611433 11 6 -0.000892293 0.000315938 -0.000402145 12 1 -0.000037048 0.000092720 -0.000054967 13 1 0.000189000 -0.000689285 0.000263962 14 1 0.000193352 0.000463192 0.000442625 15 1 0.000741719 -0.000199807 -0.000233289 16 1 0.000745668 0.000180191 0.000407577 17 35 0.000747959 0.000643002 0.000246724 18 17 0.000721203 -0.000032360 -0.000048934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322480 RMS 0.000500793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641126 RMS 0.000291243 Search for a saddle point. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 0.00405 0.00446 0.00697 0.00774 Eigenvalues --- 0.01735 0.01926 0.02863 0.03059 0.03154 Eigenvalues --- 0.03685 0.03919 0.04017 0.04835 0.05362 Eigenvalues --- 0.05761 0.06035 0.07380 0.07397 0.08202 Eigenvalues --- 0.08945 0.09756 0.11031 0.12236 0.12654 Eigenvalues --- 0.13009 0.15909 0.15983 0.15985 0.17438 Eigenvalues --- 0.20126 0.21882 0.24857 0.25654 0.26938 Eigenvalues --- 0.29956 0.33262 0.33866 0.34170 0.34226 Eigenvalues --- 0.34248 0.34275 0.34421 0.34479 0.34551 Eigenvalues --- 0.34811 0.34813 0.34884 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D38 D37 1 -0.34727 -0.33724 -0.29807 0.22533 0.21029 D36 D42 D33 D32 D35 1 0.20252 -0.20154 -0.19464 -0.18142 0.17843 RFO step: Lambda0=4.421841003D-05 Lambda=-2.83210380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02727159 RMS(Int)= 0.00047133 Iteration 2 RMS(Cart)= 0.00053170 RMS(Int)= 0.00016670 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87270 0.00004 0.00000 -0.00082 -0.00082 2.87188 R2 2.79074 -0.00064 0.00000 -0.00646 -0.00646 2.78428 R3 2.06973 0.00037 0.00000 0.00110 0.00110 2.07084 R4 2.07219 -0.00040 0.00000 0.00009 0.00009 2.07228 R5 2.06134 0.00003 0.00000 0.00008 0.00008 2.06143 R6 2.06167 0.00003 0.00000 0.00016 0.00016 2.06183 R7 2.05996 -0.00004 0.00000 -0.00020 -0.00020 2.05976 R8 2.77197 -0.00046 0.00000 -0.00939 -0.00955 2.76242 R9 2.78584 -0.00030 0.00000 -0.00743 -0.00760 2.77824 R10 2.05139 -0.00006 0.00000 -0.00012 -0.00012 2.05127 R11 2.06433 -0.00020 0.00000 -0.00046 -0.00050 2.06382 R12 2.06589 0.00050 0.00000 0.00088 0.00084 2.06673 R13 5.40655 -0.00037 0.00000 0.04016 0.04022 5.44676 R14 5.69910 0.00055 0.00000 0.05194 0.05202 5.75112 R15 2.05225 -0.00006 0.00000 -0.00010 -0.00010 2.05215 R16 2.06435 0.00042 0.00000 0.00031 0.00025 2.06459 R17 2.06315 -0.00017 0.00000 -0.00118 -0.00122 2.06193 R18 5.75960 0.00050 0.00000 0.05121 0.05126 5.81086 R19 5.50587 -0.00031 0.00000 0.03867 0.03872 5.54459 A1 2.05805 -0.00028 0.00000 -0.00009 -0.00010 2.05795 A2 1.94543 0.00023 0.00000 0.00099 0.00099 1.94642 A3 1.93463 0.00010 0.00000 0.00433 0.00433 1.93896 A4 1.85058 -0.00035 0.00000 -0.00420 -0.00420 1.84639 A5 1.83304 0.00040 0.00000 -0.00011 -0.00012 1.83292 A6 1.82438 -0.00009 0.00000 -0.00138 -0.00138 1.82300 A7 1.94486 -0.00026 0.00000 -0.00133 -0.00133 1.94353 A8 1.94263 0.00042 0.00000 0.00256 0.00256 1.94519 A9 1.91044 -0.00004 0.00000 -0.00068 -0.00068 1.90975 A10 1.89600 -0.00009 0.00000 -0.00040 -0.00039 1.89561 A11 1.88369 0.00012 0.00000 0.00029 0.00029 1.88398 A12 1.88429 -0.00016 0.00000 -0.00048 -0.00048 1.88380 A13 2.10677 -0.00015 0.00000 0.00155 0.00146 2.10823 A14 2.05578 -0.00013 0.00000 0.00328 0.00319 2.05897 A15 2.11830 0.00026 0.00000 -0.00278 -0.00306 2.11524 A16 1.97287 -0.00026 0.00000 0.00221 0.00226 1.97513 A17 1.89552 0.00027 0.00000 -0.00718 -0.00717 1.88835 A18 1.87794 -0.00001 0.00000 0.00365 0.00328 1.88121 A19 1.92483 0.00026 0.00000 0.00610 0.00610 1.93092 A20 1.92978 0.00002 0.00000 0.00287 0.00285 1.93263 A21 1.85868 -0.00030 0.00000 -0.00854 -0.00823 1.85045 A22 1.87656 -0.00060 0.00000 0.01228 0.01205 1.88862 A23 1.93576 0.00037 0.00000 0.01218 0.01147 1.94723 A24 1.96711 -0.00027 0.00000 0.00041 0.00045 1.96756 A25 1.88176 0.00012 0.00000 0.00382 0.00341 1.88517 A26 1.90035 0.00017 0.00000 -0.00709 -0.00706 1.89329 A27 1.92118 0.00003 0.00000 0.00161 0.00163 1.92281 A28 1.91793 0.00025 0.00000 0.00477 0.00477 1.92270 A29 1.87277 -0.00031 0.00000 -0.00386 -0.00355 1.86922 A30 1.93216 0.00029 0.00000 0.01415 0.01334 1.94549 A31 1.85223 -0.00051 0.00000 0.01248 0.01225 1.86448 A32 1.29848 -0.00021 0.00000 -0.01302 -0.01336 1.28512 A33 1.40814 0.00031 0.00000 -0.02004 -0.01991 1.38823 D1 1.05607 0.00029 0.00000 -0.00137 -0.00137 1.05470 D2 -1.06333 0.00030 0.00000 -0.00173 -0.00173 -1.06506 D3 3.13829 0.00026 0.00000 -0.00228 -0.00228 3.13601 D4 -3.08093 -0.00022 0.00000 -0.00642 -0.00642 -3.08735 D5 1.08285 -0.00021 0.00000 -0.00677 -0.00678 1.07608 D6 -0.99871 -0.00025 0.00000 -0.00733 -0.00733 -1.00604 D7 -1.05655 -0.00012 0.00000 -0.00482 -0.00482 -1.06137 D8 3.10723 -0.00012 0.00000 -0.00517 -0.00517 3.10205 D9 1.02566 -0.00016 0.00000 -0.00573 -0.00573 1.01993 D10 0.01430 0.00033 0.00000 0.00452 0.00452 0.01883 D11 3.08345 0.00010 0.00000 0.03615 0.03615 3.11960 D12 -2.17906 0.00052 0.00000 0.00685 0.00686 -2.17221 D13 0.89008 0.00030 0.00000 0.03849 0.03848 0.92856 D14 2.17854 0.00060 0.00000 0.01008 0.01008 2.18862 D15 -1.03550 0.00037 0.00000 0.04171 0.04170 -0.99380 D16 3.08187 -0.00003 0.00000 0.03326 0.03318 3.11506 D17 -1.05930 0.00033 0.00000 0.03737 0.03731 -1.02200 D18 0.94611 0.00011 0.00000 0.02564 0.02577 0.97188 D19 0.01535 0.00022 0.00000 0.00022 0.00026 0.01561 D20 2.15736 0.00058 0.00000 0.00433 0.00439 2.16175 D21 -2.12041 0.00036 0.00000 -0.00740 -0.00715 -2.12756 D22 -3.09637 0.00005 0.00000 -0.03528 -0.03521 -3.13158 D23 -0.97247 -0.00001 0.00000 -0.03036 -0.03050 -1.00297 D24 1.05401 -0.00022 0.00000 -0.03659 -0.03656 1.01745 D25 -0.02773 -0.00020 0.00000 -0.00324 -0.00325 -0.03098 D26 2.09617 -0.00025 0.00000 0.00168 0.00145 2.09763 D27 -2.16053 -0.00046 0.00000 -0.00455 -0.00461 -2.16514 D28 -0.60953 0.00001 0.00000 -0.01142 -0.01154 -0.62107 D29 1.56126 0.00005 0.00000 -0.00949 -0.00957 1.55169 D30 -2.62745 0.00004 0.00000 -0.00775 -0.00770 -2.63515 D31 0.76585 -0.00044 0.00000 -0.04425 -0.04442 0.72143 D32 -1.39633 -0.00013 0.00000 -0.05124 -0.05126 -1.44759 D33 2.79558 -0.00028 0.00000 -0.05504 -0.05521 2.74037 D34 0.11514 0.00013 0.00000 0.01345 0.01335 0.12849 D35 -0.27105 0.00039 0.00000 0.05361 0.05333 -0.21772 D36 -0.73691 0.00041 0.00000 0.04928 0.04949 -0.68742 D37 1.41524 0.00018 0.00000 0.05327 0.05330 1.46854 D38 -2.78137 0.00031 0.00000 0.05762 0.05784 -2.72352 D39 0.60686 -0.00010 0.00000 0.01110 0.01121 0.61807 D40 -1.55542 -0.00005 0.00000 0.01218 0.01224 -1.54317 D41 2.63911 -0.00003 0.00000 0.00985 0.00970 2.64881 D42 0.25632 -0.00038 0.00000 -0.05672 -0.05650 0.19982 D43 -0.11529 -0.00012 0.00000 -0.01356 -0.01345 -0.12874 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.118077 0.001800 NO RMS Displacement 0.027510 0.001200 NO Predicted change in Energy=-1.238848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019455 -0.157813 -0.100691 2 6 0 -0.106886 1.013806 -1.060342 3 1 0 -0.960688 0.890189 -1.727962 4 1 0 0.793457 1.133244 -1.664952 5 1 0 -0.254514 1.932701 -0.492986 6 6 0 0.218411 -1.500471 -0.673861 7 6 0 0.314577 -1.690024 -2.120135 8 1 0 0.486612 -2.723266 -2.404901 9 1 0 -0.603903 -1.313197 -2.575263 10 1 0 1.119538 -1.047767 -2.488443 11 6 0 0.369077 -2.630899 0.253968 12 1 0 0.520632 -3.576592 -0.257882 13 1 0 1.215727 -2.418222 0.910918 14 1 0 -0.520543 -2.682401 0.883636 15 1 0 0.843007 -0.010711 0.607113 16 1 0 -0.871970 -0.247987 0.531585 17 35 0 3.524212 -1.087074 -0.623494 18 17 0 -2.794197 -1.887378 -0.791839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519731 0.000000 3 H 2.169562 1.090860 0.000000 4 H 2.170904 1.091072 1.772024 0.000000 5 H 2.144576 1.089980 1.763711 1.763769 0.000000 6 C 1.473376 2.564522 2.866471 2.872175 3.470309 7 C 2.552043 2.934534 2.904755 2.899544 4.011934 8 H 3.479823 4.015692 3.950947 3.938825 5.087506 9 H 2.801249 2.820807 2.387493 2.960803 3.872183 10 H 2.775529 2.791715 2.943016 2.353991 3.840971 11 C 2.522731 3.903566 4.253749 4.246307 4.666182 12 H 3.458892 4.702071 4.930271 4.923092 5.568522 13 H 2.750248 4.173006 4.758786 4.407531 4.802404 14 H 2.762977 4.196678 4.447198 4.772949 4.823384 15 H 1.095839 2.175393 3.085046 2.544282 2.488297 16 H 1.096605 2.170646 2.531574 3.083216 2.487247 17 Br 3.663355 4.217748 5.024315 3.670350 4.838889 18 Cl 3.374273 3.963660 3.457305 4.770507 4.596988 6 7 8 9 10 6 C 0.000000 7 C 1.461810 0.000000 8 H 2.136272 1.085484 0.000000 9 H 2.080048 1.092129 1.790682 0.000000 10 H 2.075976 1.093667 1.793006 1.745921 0.000000 11 C 1.470182 2.554326 2.663068 3.269186 3.254277 12 H 2.138845 2.658869 2.310630 3.428964 3.424769 13 H 2.085289 3.244939 3.408712 4.084800 3.666477 14 H 2.090170 3.271831 3.439550 3.720975 4.090576 15 H 2.061650 3.246108 4.069054 3.730622 3.276343 16 H 2.052010 3.243298 4.073781 3.295305 3.704904 17 Br 3.331929 3.592387 3.882982 4.571856 3.043360 18 Cl 3.039642 3.386413 3.750251 2.882303 4.347497 11 12 13 14 15 11 C 0.000000 12 H 1.085953 0.000000 13 H 1.092534 1.786357 0.000000 14 H 1.091126 1.785129 1.756464 0.000000 15 H 2.686021 3.683429 2.455061 3.012252 0.000000 16 H 2.701025 3.693536 3.035175 2.484716 1.732960 17 Br 3.620527 3.918273 3.074976 4.601798 3.140352 18 Cl 3.413625 3.758543 4.388697 2.934073 4.325297 16 17 18 16 H 0.000000 17 Br 4.622195 0.000000 18 Cl 2.852018 6.371116 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757632 0.970178 0.813027 2 6 0 -0.810469 2.296125 0.072314 3 1 0 -1.690984 2.358303 -0.568625 4 1 0 0.078686 2.445675 -0.542076 5 1 0 -0.861499 3.112144 0.793121 6 6 0 -0.692244 -0.264970 0.012419 7 6 0 -0.655297 -0.209167 -1.447858 8 1 0 -0.581539 -1.188166 -1.910888 9 1 0 -1.550779 0.312822 -1.791930 10 1 0 0.190946 0.420508 -1.736802 11 6 0 -0.612561 -1.546934 0.727720 12 1 0 -0.558305 -2.399154 0.056846 13 1 0 0.268207 -1.519263 1.373563 14 1 0 -1.484437 -1.634970 1.377827 15 1 0 0.095966 0.926542 1.498833 16 1 0 -1.634568 0.843870 1.459224 17 35 0 2.636953 -0.132352 -0.012438 18 17 0 -3.729166 -0.383376 -0.037618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4590597 0.4464951 0.4144467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.8253091117 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 543.7942875768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.757632 0.970178 0.813027 2 C 2 1.9255 1.100 -0.810469 2.296125 0.072314 3 H 3 1.4430 1.100 -1.690984 2.358303 -0.568625 4 H 4 1.4430 1.100 0.078686 2.445675 -0.542076 5 H 5 1.4430 1.100 -0.861499 3.112144 0.793121 6 C 6 1.9255 1.100 -0.692244 -0.264970 0.012419 7 C 7 1.9255 1.100 -0.655297 -0.209167 -1.447858 8 H 8 1.4430 1.100 -0.581539 -1.188166 -1.910888 9 H 9 1.4430 1.100 -1.550779 0.312822 -1.791930 10 H 10 1.4430 1.100 0.190946 0.420508 -1.736802 11 C 11 1.9255 1.100 -0.612561 -1.546934 0.727720 12 H 12 1.4430 1.100 -0.558305 -2.399154 0.056846 13 H 13 1.4430 1.100 0.268207 -1.519263 1.373563 14 H 14 1.4430 1.100 -1.484437 -1.634970 1.377827 15 H 15 1.4430 1.100 0.095966 0.926542 1.498833 16 H 16 1.4430 1.100 -1.634568 0.843870 1.459224 17 Br 17 2.0945 1.100 2.636953 -0.132352 -0.012438 18 Cl 18 1.9735 1.100 -3.729166 -0.383376 -0.037618 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.21D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003715 -0.000530 0.000221 Ang= -0.43 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 818 660. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 847 634. Error on total polarization charges = 0.03539 SCF Done: E(RB3LYP) = -3231.79669918 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398670 0.000221304 0.000556070 2 6 0.000227598 0.000169132 0.000077712 3 1 -0.000013858 -0.000114662 0.000049574 4 1 -0.000028756 0.000068022 0.000026572 5 1 0.000037849 0.000063565 -0.000060393 6 6 -0.001451699 -0.000160162 -0.000126763 7 6 0.000225695 0.000094578 -0.000824188 8 1 0.000006721 0.000183926 -0.000156787 9 1 -0.000318332 0.000325071 -0.000595217 10 1 0.000543702 -0.000345826 -0.000427266 11 6 -0.000283745 -0.000344680 0.000269270 12 1 0.000064841 0.000002130 0.000249555 13 1 0.000456060 -0.000539276 0.000289327 14 1 -0.000241297 -0.000204116 0.000856644 15 1 0.000695823 0.000054051 -0.000269933 16 1 0.000712157 0.000455147 0.000089905 17 35 0.000350215 0.000390482 0.000138836 18 17 0.000415695 -0.000318686 -0.000142918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451699 RMS 0.000433844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571620 RMS 0.000379258 Search for a saddle point. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00582 0.00272 0.00457 0.00640 0.00775 Eigenvalues --- 0.01728 0.01927 0.02863 0.03063 0.03212 Eigenvalues --- 0.03680 0.03921 0.04042 0.04814 0.05361 Eigenvalues --- 0.05761 0.06035 0.07378 0.07396 0.08189 Eigenvalues --- 0.08970 0.09761 0.11024 0.12234 0.12646 Eigenvalues --- 0.12999 0.15909 0.15975 0.15985 0.17368 Eigenvalues --- 0.20045 0.21879 0.24933 0.25756 0.26933 Eigenvalues --- 0.29956 0.33287 0.33849 0.34172 0.34220 Eigenvalues --- 0.34248 0.34275 0.34411 0.34475 0.34547 Eigenvalues --- 0.34811 0.34813 0.34882 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.43858 -0.43161 -0.35933 -0.28620 -0.27922 D11 D39 D38 D40 D21 1 -0.20694 0.11778 0.11326 0.11146 -0.10889 RFO step: Lambda0=1.767004855D-04 Lambda=-1.62434396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03273105 RMS(Int)= 0.00066432 Iteration 2 RMS(Cart)= 0.00057355 RMS(Int)= 0.00018099 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87188 0.00006 0.00000 0.00001 0.00001 2.87188 R2 2.78428 0.00099 0.00000 0.00058 0.00058 2.78486 R3 2.07084 0.00036 0.00000 -0.00053 -0.00053 2.07031 R4 2.07228 -0.00056 0.00000 0.00095 0.00095 2.07323 R5 2.06143 -0.00001 0.00000 0.00003 0.00003 2.06146 R6 2.06183 -0.00003 0.00000 -0.00017 -0.00017 2.06166 R7 2.05976 0.00002 0.00000 -0.00001 -0.00001 2.05976 R8 2.76242 0.00157 0.00000 0.00403 0.00385 2.76627 R9 2.77824 0.00147 0.00000 0.00418 0.00407 2.78231 R10 2.05127 -0.00014 0.00000 -0.00057 -0.00057 2.05070 R11 2.06382 0.00030 0.00000 0.00338 0.00335 2.06718 R12 2.06673 0.00045 0.00000 0.00016 0.00015 2.06688 R13 5.44676 -0.00003 0.00000 0.03594 0.03601 5.48277 R14 5.75112 0.00034 0.00000 0.00888 0.00895 5.76006 R15 2.05215 -0.00011 0.00000 -0.00041 -0.00041 2.05174 R16 2.06459 0.00050 0.00000 0.00064 0.00058 2.06517 R17 2.06193 0.00037 0.00000 0.00257 0.00251 2.06444 R18 5.81086 0.00032 0.00000 0.01649 0.01651 5.82738 R19 5.54459 0.00000 0.00000 0.02710 0.02715 5.57174 A1 2.05795 0.00008 0.00000 0.00174 0.00174 2.05969 A2 1.94642 -0.00011 0.00000 -0.00136 -0.00137 1.94505 A3 1.93896 -0.00018 0.00000 -0.00036 -0.00036 1.93860 A4 1.84639 -0.00029 0.00000 0.00377 0.00376 1.85015 A5 1.83292 0.00045 0.00000 -0.00434 -0.00434 1.82858 A6 1.82300 0.00007 0.00000 0.00043 0.00044 1.82344 A7 1.94353 -0.00020 0.00000 0.00126 0.00126 1.94479 A8 1.94519 0.00008 0.00000 -0.00294 -0.00294 1.94225 A9 1.90975 0.00013 0.00000 0.00083 0.00083 1.91058 A10 1.89561 0.00005 0.00000 0.00050 0.00050 1.89611 A11 1.88398 0.00004 0.00000 -0.00058 -0.00058 1.88340 A12 1.88380 -0.00010 0.00000 0.00099 0.00099 1.88479 A13 2.10823 -0.00004 0.00000 -0.00086 -0.00109 2.10714 A14 2.05897 -0.00026 0.00000 -0.00095 -0.00118 2.05780 A15 2.11524 0.00028 0.00000 0.00328 0.00300 2.11825 A16 1.97513 0.00005 0.00000 0.00214 0.00218 1.97731 A17 1.88835 0.00030 0.00000 -0.00361 -0.00377 1.88458 A18 1.88121 -0.00021 0.00000 0.00212 0.00189 1.88310 A19 1.93092 -0.00022 0.00000 -0.00059 -0.00058 1.93035 A20 1.93263 -0.00014 0.00000 -0.00109 -0.00109 1.93154 A21 1.85045 0.00023 0.00000 0.00096 0.00131 1.85177 A22 1.88862 -0.00081 0.00000 0.01456 0.01404 1.90265 A23 1.94723 0.00024 0.00000 -0.00321 -0.00385 1.94338 A24 1.96756 0.00006 0.00000 0.00147 0.00159 1.96915 A25 1.88517 -0.00011 0.00000 0.00132 0.00101 1.88618 A26 1.89329 0.00034 0.00000 -0.00107 -0.00128 1.89201 A27 1.92281 -0.00014 0.00000 -0.00206 -0.00206 1.92075 A28 1.92270 -0.00020 0.00000 -0.00050 -0.00051 1.92218 A29 1.86922 0.00006 0.00000 0.00086 0.00129 1.87051 A30 1.94549 0.00013 0.00000 -0.00115 -0.00198 1.94351 A31 1.86448 -0.00084 0.00000 0.01152 0.01088 1.87536 A32 1.28512 0.00041 0.00000 0.00599 0.00559 1.29071 A33 1.38823 0.00103 0.00000 -0.01477 -0.01498 1.37325 D1 1.05470 0.00031 0.00000 -0.00257 -0.00257 1.05213 D2 -1.06506 0.00033 0.00000 -0.00204 -0.00204 -1.06709 D3 3.13601 0.00031 0.00000 -0.00196 -0.00196 3.13404 D4 -3.08735 -0.00012 0.00000 0.00287 0.00287 -3.08448 D5 1.07608 -0.00011 0.00000 0.00340 0.00340 1.07948 D6 -1.00604 -0.00012 0.00000 0.00348 0.00348 -1.00257 D7 -1.06137 -0.00022 0.00000 0.00234 0.00234 -1.05903 D8 3.10205 -0.00020 0.00000 0.00287 0.00287 3.10492 D9 1.01993 -0.00021 0.00000 0.00294 0.00294 1.02288 D10 0.01883 0.00030 0.00000 -0.05081 -0.05076 -0.03193 D11 3.11960 -0.00016 0.00000 -0.00999 -0.01003 3.10957 D12 -2.17221 0.00064 0.00000 -0.05345 -0.05341 -2.22562 D13 0.92856 0.00018 0.00000 -0.01263 -0.01268 0.91588 D14 2.18862 0.00049 0.00000 -0.05367 -0.05362 2.13500 D15 -0.99380 0.00004 0.00000 -0.01285 -0.01289 -1.00669 D16 3.11506 -0.00037 0.00000 0.02192 0.02192 3.13698 D17 -1.02200 -0.00040 0.00000 0.01999 0.01992 -1.00208 D18 0.97188 -0.00008 0.00000 0.02038 0.02051 0.99239 D19 0.01561 0.00011 0.00000 -0.02012 -0.02013 -0.00452 D20 2.16175 0.00009 0.00000 -0.02205 -0.02214 2.13961 D21 -2.12756 0.00040 0.00000 -0.02166 -0.02154 -2.14910 D22 -3.13158 0.00039 0.00000 -0.02869 -0.02869 3.12291 D23 -1.00297 0.00017 0.00000 -0.02942 -0.02956 -1.03253 D24 1.01745 0.00036 0.00000 -0.02827 -0.02819 0.98926 D25 -0.03098 -0.00008 0.00000 0.01220 0.01221 -0.01877 D26 2.09763 -0.00030 0.00000 0.01147 0.01134 2.10897 D27 -2.16514 -0.00010 0.00000 0.01262 0.01272 -2.15242 D28 -0.62107 -0.00017 0.00000 -0.03799 -0.03797 -0.65903 D29 1.55169 -0.00004 0.00000 -0.03815 -0.03818 1.51351 D30 -2.63515 -0.00019 0.00000 -0.03921 -0.03902 -2.67417 D31 0.72143 -0.00040 0.00000 -0.04864 -0.04874 0.67269 D32 -1.44759 -0.00024 0.00000 -0.05205 -0.05204 -1.49963 D33 2.74037 -0.00004 0.00000 -0.05132 -0.05154 2.68883 D34 0.12849 0.00032 0.00000 0.04243 0.04251 0.17100 D35 -0.21772 0.00017 0.00000 0.05041 0.05024 -0.16748 D36 -0.68742 0.00034 0.00000 0.05747 0.05748 -0.62994 D37 1.46854 0.00025 0.00000 0.05886 0.05880 1.52734 D38 -2.72352 -0.00004 0.00000 0.05760 0.05779 -2.66574 D39 0.61807 0.00018 0.00000 0.04467 0.04474 0.66282 D40 -1.54317 0.00001 0.00000 0.04387 0.04394 -1.49923 D41 2.64881 0.00025 0.00000 0.04613 0.04594 2.69476 D42 0.19982 -0.00018 0.00000 -0.05598 -0.05594 0.14388 D43 -0.12874 -0.00030 0.00000 -0.04625 -0.04620 -0.17494 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.163310 0.001800 NO RMS Displacement 0.032818 0.001200 NO Predicted change in Energy= 7.787221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026575 -0.159039 -0.102271 2 6 0 -0.072895 1.017563 -1.058988 3 1 0 -0.909352 0.900269 -1.749348 4 1 0 0.843812 1.135170 -1.638699 5 1 0 -0.232473 1.934525 -0.491746 6 6 0 0.234083 -1.501008 -0.674816 7 6 0 0.300603 -1.693705 -2.124401 8 1 0 0.461001 -2.727458 -2.412933 9 1 0 -0.628263 -1.312580 -2.558654 10 1 0 1.100465 -1.056199 -2.511809 11 6 0 0.371350 -2.633532 0.255944 12 1 0 0.502142 -3.583573 -0.253115 13 1 0 1.227102 -2.435999 0.906306 14 1 0 -0.516242 -2.666797 0.891970 15 1 0 0.830358 -0.014590 0.628014 16 1 0 -0.882390 -0.251564 0.505073 17 35 0 3.489753 -1.000654 -0.619959 18 17 0 -2.833627 -1.954688 -0.786101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519735 0.000000 3 H 2.170473 1.090878 0.000000 4 H 2.168747 1.090984 1.772287 0.000000 5 H 2.145182 1.089976 1.763353 1.764329 0.000000 6 C 1.473684 2.566130 2.868482 2.872329 3.471897 7 C 2.553292 2.936934 2.886756 2.921219 4.014198 8 H 3.482048 4.017884 3.934287 3.958014 5.089788 9 H 2.791645 2.826127 2.372907 3.000800 3.869424 10 H 2.786397 2.790689 2.906626 2.372823 3.847311 11 C 2.523946 3.906008 4.260181 4.244527 4.668060 12 H 3.460686 4.706437 4.933139 4.929819 5.571894 13 H 2.764605 4.180845 4.769447 4.401956 4.815225 14 H 2.751730 4.192529 4.455901 4.765395 4.813248 15 H 1.095559 2.174208 3.084705 2.541675 2.486467 16 H 1.097107 2.170772 2.531770 3.081973 2.488980 17 Br 3.601377 4.118058 4.923530 3.549729 4.742012 18 Cl 3.445683 4.065757 3.575117 4.878289 4.688136 6 7 8 9 10 6 C 0.000000 7 C 1.463849 0.000000 8 H 2.139328 1.085183 0.000000 9 H 2.080383 1.093903 1.791538 0.000000 10 H 2.079186 1.093745 1.792149 1.748264 0.000000 11 C 1.472334 2.560141 2.672034 3.265900 3.268034 12 H 2.141673 2.667195 2.323670 3.427934 3.441992 13 H 2.088119 3.254933 3.418948 4.087835 3.688278 14 H 2.092097 3.273016 3.446892 3.708538 4.097984 15 H 2.064545 3.267393 4.091874 3.737272 3.319095 16 H 2.049331 3.223876 4.055799 3.252192 3.698746 17 Br 3.294351 3.593653 3.920452 4.562224 3.048094 18 Cl 3.103072 3.417975 3.754774 2.901357 4.388898 11 12 13 14 15 11 C 0.000000 12 H 1.085737 0.000000 13 H 1.092841 1.785147 0.000000 14 H 1.092454 1.785721 1.758614 0.000000 15 H 2.684769 3.690766 2.469429 2.986170 0.000000 16 H 2.703276 3.687012 3.063120 2.473278 1.733430 17 Br 3.627387 3.966342 3.083714 4.594558 3.098732 18 Cl 3.437814 3.750293 4.425543 2.948440 4.380467 16 17 18 16 H 0.000000 17 Br 4.576294 0.000000 18 Cl 2.893974 6.397103 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700757 0.969453 0.810598 2 6 0 -0.687709 2.299423 0.075339 3 1 0 -1.551780 2.399349 -0.582999 4 1 0 0.219327 2.413899 -0.519998 5 1 0 -0.721026 3.114504 0.798237 6 6 0 -0.670388 -0.265749 0.007417 7 6 0 -0.669114 -0.207071 -1.455255 8 1 0 -0.640766 -1.185425 -1.923915 9 1 0 -1.558433 0.345701 -1.771767 10 1 0 0.189123 0.395195 -1.766678 11 6 0 -0.641447 -1.552269 0.722817 12 1 0 -0.638939 -2.406708 0.052928 13 1 0 0.250128 -1.568843 1.354577 14 1 0 -1.507963 -1.597391 1.386571 15 1 0 0.135258 0.892725 1.514473 16 1 0 -1.596338 0.873793 1.437039 17 35 0 2.621851 -0.149544 -0.012835 18 17 0 -3.772171 -0.347381 -0.029103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4580970 0.4457491 0.4138781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.6981164942 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 543.6671815939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.700757 0.969453 0.810598 2 C 2 1.9255 1.100 -0.687709 2.299423 0.075339 3 H 3 1.4430 1.100 -1.551780 2.399349 -0.582999 4 H 4 1.4430 1.100 0.219327 2.413899 -0.519998 5 H 5 1.4430 1.100 -0.721026 3.114504 0.798237 6 C 6 1.9255 1.100 -0.670388 -0.265749 0.007417 7 C 7 1.9255 1.100 -0.669114 -0.207071 -1.455255 8 H 8 1.4430 1.100 -0.640766 -1.185425 -1.923915 9 H 9 1.4430 1.100 -1.558433 0.345701 -1.771767 10 H 10 1.4430 1.100 0.189123 0.395195 -1.766678 11 C 11 1.9255 1.100 -0.641447 -1.552269 0.722817 12 H 12 1.4430 1.100 -0.638939 -2.406708 0.052928 13 H 13 1.4430 1.100 0.250128 -1.568843 1.354577 14 H 14 1.4430 1.100 -1.507963 -1.597391 1.386571 15 H 15 1.4430 1.100 0.135258 0.892725 1.514473 16 H 16 1.4430 1.100 -1.596338 0.873793 1.437039 17 Br 17 2.0945 1.100 2.621851 -0.149544 -0.012835 18 Cl 18 1.9735 1.100 -3.772171 -0.347381 -0.029103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.000805 -0.000913 0.006898 Ang= -0.80 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 903 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 767 529. Error on total polarization charges = 0.03541 SCF Done: E(RB3LYP) = -3231.79667211 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292425 0.000104985 0.000386955 2 6 0.000093186 -0.000094804 -0.000132932 3 1 -0.000013851 0.000023388 -0.000026217 4 1 0.000028456 0.000031198 0.000020913 5 1 0.000040089 -0.000017021 0.000007894 6 6 -0.001030533 -0.000629936 -0.000305969 7 6 0.000349818 0.000643176 0.000350747 8 1 -0.000031527 -0.000103408 0.000056510 9 1 0.000182972 -0.000072541 -0.000098854 10 1 -0.000027677 -0.000189565 -0.000453241 11 6 0.000028434 0.000636229 -0.000270674 12 1 0.000007327 -0.000026989 -0.000069356 13 1 0.000084547 -0.000385228 0.000326306 14 1 0.000302871 -0.000077092 0.000313456 15 1 0.000009896 -0.000005005 -0.000040195 16 1 0.000077869 0.000097487 -0.000070914 17 35 -0.000082519 0.000023234 -0.000027207 18 17 0.000273066 0.000041893 0.000032777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030533 RMS 0.000267169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350099 RMS 0.000130480 Search for a saddle point. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00495 0.00292 0.00443 0.00499 0.00779 Eigenvalues --- 0.01726 0.01995 0.02864 0.03067 0.03220 Eigenvalues --- 0.03689 0.03921 0.03981 0.04811 0.05362 Eigenvalues --- 0.05762 0.06036 0.07376 0.07396 0.08182 Eigenvalues --- 0.08970 0.09761 0.11025 0.12252 0.12645 Eigenvalues --- 0.12992 0.15911 0.15973 0.15985 0.17365 Eigenvalues --- 0.20010 0.21881 0.24981 0.25766 0.26931 Eigenvalues --- 0.29956 0.33286 0.33847 0.34173 0.34219 Eigenvalues --- 0.34248 0.34275 0.34408 0.34476 0.34545 Eigenvalues --- 0.34811 0.34813 0.34883 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.43023 0.42465 0.35941 0.28969 0.28412 D11 D38 D39 D36 D40 1 0.21888 -0.12407 -0.11887 -0.11686 -0.11508 RFO step: Lambda0=6.703934525D-07 Lambda=-2.96071920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690091 RMS(Int)= 0.00002285 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87188 0.00001 0.00000 0.00006 0.00006 2.87195 R2 2.78486 0.00020 0.00000 0.00115 0.00115 2.78601 R3 2.07031 -0.00002 0.00000 -0.00028 -0.00028 2.07002 R4 2.07323 -0.00011 0.00000 -0.00022 -0.00022 2.07301 R5 2.06146 0.00002 0.00000 0.00004 0.00004 2.06150 R6 2.06166 0.00001 0.00000 0.00004 0.00004 2.06170 R7 2.05976 -0.00001 0.00000 0.00002 0.00002 2.05977 R8 2.76627 0.00008 0.00000 0.00035 0.00036 2.76663 R9 2.78231 0.00005 0.00000 0.00003 0.00002 2.78233 R10 2.05070 0.00007 0.00000 0.00028 0.00028 2.05097 R11 2.06718 -0.00023 0.00000 -0.00082 -0.00082 2.06635 R12 2.06688 -0.00004 0.00000 -0.00039 -0.00039 2.06649 R13 5.48277 -0.00009 0.00000 -0.00917 -0.00917 5.47360 R14 5.76006 -0.00002 0.00000 -0.01549 -0.01549 5.74457 R15 2.05174 0.00006 0.00000 0.00023 0.00023 2.05198 R16 2.06517 0.00013 0.00000 0.00015 0.00015 2.06532 R17 2.06444 -0.00018 0.00000 -0.00073 -0.00073 2.06371 R18 5.82738 0.00004 0.00000 -0.01136 -0.01136 5.81602 R19 5.57174 -0.00013 0.00000 -0.01131 -0.01131 5.56043 A1 2.05969 -0.00019 0.00000 -0.00104 -0.00104 2.05866 A2 1.94505 -0.00002 0.00000 -0.00080 -0.00080 1.94425 A3 1.93860 0.00006 0.00000 0.00032 0.00032 1.93891 A4 1.85015 0.00005 0.00000 0.00048 0.00048 1.85063 A5 1.82858 0.00013 0.00000 0.00073 0.00073 1.82931 A6 1.82344 -0.00001 0.00000 0.00057 0.00057 1.82401 A7 1.94479 0.00007 0.00000 0.00074 0.00074 1.94553 A8 1.94225 -0.00001 0.00000 -0.00041 -0.00041 1.94185 A9 1.91058 -0.00006 0.00000 -0.00033 -0.00033 1.91025 A10 1.89611 -0.00000 0.00000 0.00008 0.00008 1.89619 A11 1.88340 0.00001 0.00000 0.00005 0.00005 1.88346 A12 1.88479 -0.00001 0.00000 -0.00014 -0.00015 1.88465 A13 2.10714 -0.00002 0.00000 0.00070 0.00069 2.10783 A14 2.05780 -0.00005 0.00000 0.00036 0.00035 2.05815 A15 2.11825 0.00007 0.00000 -0.00105 -0.00106 2.11719 A16 1.97731 -0.00019 0.00000 -0.00254 -0.00254 1.97476 A17 1.88458 0.00003 0.00000 -0.00067 -0.00067 1.88390 A18 1.88310 0.00035 0.00000 0.00508 0.00508 1.88819 A19 1.93035 0.00006 0.00000 -0.00134 -0.00135 1.92900 A20 1.93154 -0.00007 0.00000 -0.00104 -0.00104 1.93051 A21 1.85177 -0.00017 0.00000 0.00087 0.00087 1.85263 A22 1.90265 -0.00019 0.00000 -0.00290 -0.00290 1.89975 A23 1.94338 -0.00025 0.00000 -0.00313 -0.00312 1.94026 A24 1.96915 -0.00016 0.00000 -0.00189 -0.00189 1.96726 A25 1.88618 0.00026 0.00000 0.00430 0.00431 1.89048 A26 1.89201 0.00018 0.00000 -0.00010 -0.00010 1.89191 A27 1.92075 -0.00007 0.00000 -0.00074 -0.00074 1.92001 A28 1.92218 0.00009 0.00000 -0.00080 -0.00080 1.92138 A29 1.87051 -0.00029 0.00000 -0.00063 -0.00064 1.86987 A30 1.94351 -0.00024 0.00000 -0.00292 -0.00291 1.94060 A31 1.87536 -0.00033 0.00000 -0.00428 -0.00428 1.87108 A32 1.29071 0.00019 0.00000 0.00412 0.00412 1.29483 A33 1.37325 0.00018 0.00000 0.00412 0.00412 1.37737 D1 1.05213 0.00007 0.00000 -0.00158 -0.00158 1.05056 D2 -1.06709 0.00003 0.00000 -0.00191 -0.00191 -1.06901 D3 3.13404 0.00008 0.00000 -0.00126 -0.00126 3.13278 D4 -3.08448 -0.00003 0.00000 -0.00246 -0.00246 -3.08694 D5 1.07948 -0.00007 0.00000 -0.00280 -0.00280 1.07668 D6 -1.00257 -0.00002 0.00000 -0.00215 -0.00215 -1.00471 D7 -1.05903 -0.00002 0.00000 -0.00204 -0.00204 -1.06108 D8 3.10492 -0.00005 0.00000 -0.00238 -0.00238 3.10254 D9 1.02288 -0.00000 0.00000 -0.00173 -0.00173 1.02114 D10 -0.03193 -0.00004 0.00000 -0.00670 -0.00670 -0.03864 D11 3.10957 -0.00023 0.00000 -0.01297 -0.01297 3.09659 D12 -2.22562 0.00008 0.00000 -0.00528 -0.00528 -2.23090 D13 0.91588 -0.00011 0.00000 -0.01155 -0.01155 0.90433 D14 2.13500 0.00001 0.00000 -0.00639 -0.00639 2.12861 D15 -1.00669 -0.00018 0.00000 -0.01266 -0.01266 -1.01935 D16 3.13698 -0.00001 0.00000 -0.00016 -0.00017 3.13681 D17 -1.00208 -0.00004 0.00000 -0.00405 -0.00405 -1.00613 D18 0.99239 -0.00005 0.00000 -0.00082 -0.00082 0.99158 D19 -0.00452 0.00019 0.00000 0.00632 0.00632 0.00180 D20 2.13961 0.00015 0.00000 0.00244 0.00244 2.14205 D21 -2.14910 0.00015 0.00000 0.00567 0.00567 -2.14344 D22 3.12291 0.00001 0.00000 -0.00233 -0.00233 3.12058 D23 -1.03253 -0.00000 0.00000 -0.00148 -0.00148 -1.03402 D24 0.98926 -0.00011 0.00000 -0.00000 -0.00001 0.98925 D25 -0.01877 -0.00018 0.00000 -0.00864 -0.00864 -0.02741 D26 2.10897 -0.00019 0.00000 -0.00779 -0.00779 2.10118 D27 -2.15242 -0.00031 0.00000 -0.00631 -0.00631 -2.15874 D28 -0.65903 0.00019 0.00000 0.00428 0.00428 -0.65475 D29 1.51351 0.00002 0.00000 -0.00023 -0.00023 1.51328 D30 -2.67417 -0.00014 0.00000 -0.00169 -0.00170 -2.67587 D31 0.67269 -0.00006 0.00000 0.00238 0.00238 0.67507 D32 -1.49963 -0.00002 0.00000 0.00279 0.00279 -1.49684 D33 2.68883 0.00006 0.00000 0.00445 0.00446 2.69329 D34 0.17100 -0.00012 0.00000 -0.00324 -0.00324 0.16777 D35 -0.16748 0.00017 0.00000 0.00135 0.00135 -0.16613 D36 -0.62994 0.00006 0.00000 -0.00060 -0.00060 -0.63055 D37 1.52734 -0.00002 0.00000 -0.00060 -0.00060 1.52674 D38 -2.66574 -0.00013 0.00000 -0.00235 -0.00235 -2.66809 D39 0.66282 -0.00011 0.00000 -0.00086 -0.00087 0.66195 D40 -1.49923 -0.00008 0.00000 0.00208 0.00207 -1.49716 D41 2.69476 0.00014 0.00000 0.00380 0.00379 2.69855 D42 0.14388 -0.00015 0.00000 -0.00218 -0.00217 0.14170 D43 -0.17494 0.00011 0.00000 0.00134 0.00134 -0.17361 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.021768 0.001800 NO RMS Displacement 0.006899 0.001200 NO Predicted change in Energy=-1.449095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020171 -0.158030 -0.101277 2 6 0 -0.068766 1.019239 -1.058263 3 1 0 -0.898569 0.904031 -1.756985 4 1 0 0.853882 1.135920 -1.628702 5 1 0 -0.232327 1.935941 -0.491717 6 6 0 0.229591 -1.500148 -0.674338 7 6 0 0.299362 -1.693062 -2.123932 8 1 0 0.461076 -2.727633 -2.409327 9 1 0 -0.630350 -1.316198 -2.558995 10 1 0 1.098022 -1.056562 -2.514882 11 6 0 0.373593 -2.632265 0.255918 12 1 0 0.502867 -3.581382 -0.255506 13 1 0 1.231410 -2.437012 0.904376 14 1 0 -0.511275 -2.668010 0.894936 15 1 0 0.818839 -0.015322 0.634716 16 1 0 -0.893591 -0.248811 0.498880 17 35 0 3.482200 -1.004237 -0.629693 18 17 0 -2.824131 -1.960318 -0.780742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519768 0.000000 3 H 2.171042 1.090898 0.000000 4 H 2.168504 1.091006 1.772375 0.000000 5 H 2.144974 1.089985 1.763411 1.764261 0.000000 6 C 1.474292 2.565877 2.867916 2.872178 3.471804 7 C 2.554487 2.937303 2.883501 2.925045 4.014534 8 H 3.482004 4.018104 3.932324 3.961151 5.089888 9 H 2.793727 2.832286 2.375832 3.013516 3.874076 10 H 2.791883 2.791430 2.899087 2.377372 3.849428 11 C 2.524745 3.905924 4.263281 4.240483 4.668469 12 H 3.460653 4.704987 4.933294 4.925629 5.571100 13 H 2.769873 4.181875 4.773072 4.396004 4.818124 14 H 2.752249 4.196023 4.465665 4.764692 4.816325 15 H 1.095410 2.173554 3.084629 2.539615 2.486208 16 H 1.096991 2.170940 2.533376 3.081841 2.488312 17 Br 3.602907 4.109439 4.909522 3.533602 4.739345 18 Cl 3.435108 4.067777 3.586828 4.881957 4.688477 6 7 8 9 10 6 C 0.000000 7 C 1.464037 0.000000 8 H 2.137871 1.085329 0.000000 9 H 2.079727 1.093467 1.790464 0.000000 10 H 2.082916 1.093541 1.791458 1.748321 0.000000 11 C 1.472347 2.559551 2.668385 3.265527 3.268788 12 H 2.140476 2.664241 2.317234 3.423638 3.440015 13 H 2.091338 3.254662 3.414455 4.088681 3.689818 14 H 2.091747 3.274327 3.444876 3.710958 4.100422 15 H 2.065319 3.270292 4.092777 3.740617 3.328977 16 H 2.050322 3.223063 4.054300 3.249493 3.701586 17 Br 3.290499 3.582972 3.906966 4.553305 3.039898 18 Cl 3.090031 3.410541 3.746150 2.896505 4.382613 11 12 13 14 15 11 C 0.000000 12 H 1.085859 0.000000 13 H 1.092919 1.784849 0.000000 14 H 1.092068 1.785007 1.757953 0.000000 15 H 2.681440 3.689054 2.471338 2.978871 0.000000 16 H 2.710284 3.691236 3.077057 2.481038 1.733605 17 Br 3.619146 3.957034 3.077705 4.586990 3.109690 18 Cl 3.428063 3.737999 4.417496 2.942453 4.365519 16 17 18 16 H 0.000000 17 Br 4.581691 0.000000 18 Cl 2.879873 6.380181 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706400 0.974085 0.811665 2 6 0 -0.679762 2.302540 0.073972 3 1 0 -1.535445 2.405089 -0.594869 4 1 0 0.234909 2.412183 -0.510538 5 1 0 -0.718165 3.118963 0.795115 6 6 0 -0.673260 -0.262522 0.009641 7 6 0 -0.665042 -0.206439 -1.453299 8 1 0 -0.635109 -1.186959 -1.917650 9 1 0 -1.554424 0.342769 -1.774298 10 1 0 0.193119 0.394388 -1.766984 11 6 0 -0.640575 -1.548353 0.726144 12 1 0 -0.638611 -2.402229 0.055338 13 1 0 0.251116 -1.566993 1.357817 14 1 0 -1.506316 -1.595029 1.390166 15 1 0 0.122631 0.895447 1.523314 16 1 0 -1.608388 0.883598 1.429418 17 35 0 2.615288 -0.151548 -0.013122 18 17 0 -3.761774 -0.350171 -0.031546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4547164 0.4479258 0.4156731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 544.3698106529 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 544.3388158798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706400 0.974085 0.811665 2 C 2 1.9255 1.100 -0.679762 2.302540 0.073972 3 H 3 1.4430 1.100 -1.535445 2.405089 -0.594869 4 H 4 1.4430 1.100 0.234909 2.412183 -0.510538 5 H 5 1.4430 1.100 -0.718165 3.118963 0.795115 6 C 6 1.9255 1.100 -0.673260 -0.262522 0.009641 7 C 7 1.9255 1.100 -0.665042 -0.206439 -1.453299 8 H 8 1.4430 1.100 -0.635109 -1.186959 -1.917650 9 H 9 1.4430 1.100 -1.554424 0.342769 -1.774298 10 H 10 1.4430 1.100 0.193119 0.394388 -1.766984 11 C 11 1.9255 1.100 -0.640575 -1.548353 0.726144 12 H 12 1.4430 1.100 -0.638611 -2.402229 0.055338 13 H 13 1.4430 1.100 0.251116 -1.566993 1.357817 14 H 14 1.4430 1.100 -1.506316 -1.595029 1.390166 15 H 15 1.4430 1.100 0.122631 0.895447 1.523314 16 H 16 1.4430 1.100 -1.608388 0.883598 1.429418 17 Br 17 2.0945 1.100 2.615288 -0.151548 -0.013122 18 Cl 18 1.9735 1.100 -3.761774 -0.350171 -0.031546 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000560 0.000241 0.000161 Ang= 0.07 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 715 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 913 239. Error on total polarization charges = 0.03536 SCF Done: E(RB3LYP) = -3231.79669057 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089429 -0.000013965 0.000176962 2 6 0.000008091 -0.000025204 -0.000103812 3 1 -0.000012086 0.000030560 -0.000005748 4 1 0.000005753 -0.000020128 0.000018283 5 1 0.000010682 0.000011458 -0.000014048 6 6 -0.000168721 -0.000104097 0.000001046 7 6 0.000019843 0.000150558 0.000114681 8 1 -0.000005981 -0.000030117 -0.000040685 9 1 0.000009305 0.000053548 -0.000282101 10 1 -0.000035695 -0.000072540 -0.000113943 11 6 -0.000302492 0.000173231 -0.000254382 12 1 0.000025241 -0.000040469 0.000045763 13 1 0.000041905 -0.000100339 0.000022920 14 1 0.000131497 -0.000100623 0.000493864 15 1 0.000031238 -0.000045887 0.000020881 16 1 0.000087858 0.000045596 -0.000080819 17 35 0.000038581 0.000097862 0.000011081 18 17 0.000204409 -0.000009445 -0.000009944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493864 RMS 0.000120243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414259 RMS 0.000090296 Search for a saddle point. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00415 0.00367 0.00440 0.00470 0.00717 Eigenvalues --- 0.01606 0.01904 0.02848 0.03058 0.03215 Eigenvalues --- 0.03688 0.03890 0.03937 0.04811 0.05361 Eigenvalues --- 0.05761 0.06036 0.07366 0.07395 0.08138 Eigenvalues --- 0.08979 0.09762 0.11005 0.12232 0.12647 Eigenvalues --- 0.12988 0.15909 0.15975 0.15984 0.17046 Eigenvalues --- 0.19952 0.21875 0.24977 0.25769 0.26933 Eigenvalues --- 0.29955 0.33288 0.33854 0.34170 0.34219 Eigenvalues --- 0.34248 0.34275 0.34401 0.34476 0.34546 Eigenvalues --- 0.34811 0.34813 0.34883 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.41634 0.41138 0.35252 0.28271 0.27775 D11 D38 D36 D37 R13 1 0.21888 -0.15055 -0.15016 -0.14566 -0.14156 RFO step: Lambda0=5.786313964D-08 Lambda=-1.27177306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474090 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87195 0.00005 0.00000 0.00026 0.00026 2.87220 R2 2.78601 -0.00001 0.00000 0.00058 0.00058 2.78658 R3 2.07002 0.00003 0.00000 0.00005 0.00005 2.07007 R4 2.07301 -0.00012 0.00000 -0.00069 -0.00069 2.07232 R5 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 R6 2.06170 -0.00001 0.00000 -0.00004 -0.00004 2.06166 R7 2.05977 0.00001 0.00000 0.00009 0.00009 2.05986 R8 2.76663 0.00022 0.00000 0.00185 0.00185 2.76848 R9 2.78233 0.00013 0.00000 0.00111 0.00110 2.78344 R10 2.05097 0.00003 0.00000 0.00023 0.00023 2.05121 R11 2.06635 0.00001 0.00000 0.00006 0.00006 2.06641 R12 2.06649 -0.00001 0.00000 -0.00023 -0.00023 2.06627 R13 5.47360 -0.00004 0.00000 -0.01117 -0.01117 5.46243 R14 5.74457 0.00003 0.00000 -0.01515 -0.01515 5.72942 R15 2.05198 0.00002 0.00000 0.00016 0.00016 2.05214 R16 2.06532 0.00005 0.00000 0.00019 0.00019 2.06551 R17 2.06371 0.00005 0.00000 0.00011 0.00011 2.06382 R18 5.81602 0.00007 0.00000 -0.00782 -0.00782 5.80820 R19 5.56043 -0.00004 0.00000 -0.01373 -0.01373 5.54670 A1 2.05866 -0.00009 0.00000 -0.00115 -0.00115 2.05751 A2 1.94425 0.00005 0.00000 -0.00011 -0.00011 1.94414 A3 1.93891 0.00002 0.00000 0.00046 0.00046 1.93937 A4 1.85063 -0.00002 0.00000 -0.00108 -0.00108 1.84955 A5 1.82931 0.00006 0.00000 0.00149 0.00149 1.83080 A6 1.82401 -0.00001 0.00000 0.00062 0.00062 1.82463 A7 1.94553 0.00005 0.00000 0.00060 0.00060 1.94613 A8 1.94185 -0.00005 0.00000 -0.00067 -0.00067 1.94118 A9 1.91025 0.00001 0.00000 0.00019 0.00019 1.91044 A10 1.89619 0.00001 0.00000 0.00003 0.00003 1.89622 A11 1.88346 -0.00002 0.00000 -0.00012 -0.00013 1.88333 A12 1.88465 0.00001 0.00000 -0.00004 -0.00004 1.88461 A13 2.10783 -0.00003 0.00000 -0.00031 -0.00031 2.10752 A14 2.05815 -0.00008 0.00000 -0.00081 -0.00082 2.05733 A15 2.11719 0.00012 0.00000 0.00109 0.00108 2.11827 A16 1.97476 -0.00005 0.00000 -0.00083 -0.00082 1.97394 A17 1.88390 0.00015 0.00000 0.00120 0.00120 1.88510 A18 1.88819 0.00003 0.00000 0.00188 0.00187 1.89006 A19 1.92900 -0.00004 0.00000 -0.00121 -0.00121 1.92779 A20 1.93051 0.00001 0.00000 -0.00081 -0.00081 1.92969 A21 1.85263 -0.00010 0.00000 -0.00009 -0.00008 1.85255 A22 1.89975 -0.00030 0.00000 -0.00417 -0.00418 1.89557 A23 1.94026 0.00002 0.00000 -0.00179 -0.00179 1.93847 A24 1.96726 -0.00003 0.00000 0.00001 0.00001 1.96727 A25 1.89048 -0.00007 0.00000 0.00109 0.00109 1.89157 A26 1.89191 0.00026 0.00000 0.00134 0.00133 1.89324 A27 1.92001 0.00000 0.00000 -0.00038 -0.00038 1.91964 A28 1.92138 -0.00002 0.00000 -0.00070 -0.00070 1.92069 A29 1.86987 -0.00015 0.00000 -0.00139 -0.00139 1.86848 A30 1.94060 0.00007 0.00000 -0.00069 -0.00070 1.93990 A31 1.87108 -0.00041 0.00000 -0.00677 -0.00677 1.86431 A32 1.29483 0.00005 0.00000 0.00347 0.00348 1.29831 A33 1.37737 0.00029 0.00000 0.00659 0.00660 1.38397 D1 1.05056 0.00003 0.00000 -0.00300 -0.00300 1.04756 D2 -1.06901 0.00002 0.00000 -0.00299 -0.00299 -1.07200 D3 3.13278 0.00004 0.00000 -0.00265 -0.00265 3.13013 D4 -3.08694 -0.00002 0.00000 -0.00553 -0.00553 -3.09247 D5 1.07668 -0.00004 0.00000 -0.00552 -0.00552 1.07116 D6 -1.00471 -0.00001 0.00000 -0.00518 -0.00518 -1.00990 D7 -1.06108 0.00000 0.00000 -0.00454 -0.00454 -1.06562 D8 3.10254 -0.00001 0.00000 -0.00454 -0.00454 3.09800 D9 1.02114 0.00001 0.00000 -0.00420 -0.00420 1.01695 D10 -0.03864 -0.00001 0.00000 -0.00063 -0.00063 -0.03927 D11 3.09659 -0.00009 0.00000 -0.00630 -0.00630 3.09029 D12 -2.23090 0.00001 0.00000 0.00129 0.00128 -2.22961 D13 0.90433 -0.00007 0.00000 -0.00438 -0.00438 0.89995 D14 2.12861 0.00000 0.00000 0.00041 0.00041 2.12902 D15 -1.01935 -0.00008 0.00000 -0.00526 -0.00525 -1.02460 D16 3.13681 -0.00007 0.00000 -0.00556 -0.00557 3.13125 D17 -1.00613 -0.00005 0.00000 -0.00679 -0.00680 -1.01292 D18 0.99158 -0.00007 0.00000 -0.00533 -0.00533 0.98625 D19 0.00180 0.00002 0.00000 0.00031 0.00031 0.00211 D20 2.14205 0.00004 0.00000 -0.00092 -0.00092 2.14113 D21 -2.14344 0.00002 0.00000 0.00054 0.00054 -2.14289 D22 3.12058 0.00006 0.00000 -0.00117 -0.00117 3.11941 D23 -1.03402 0.00000 0.00000 -0.00088 -0.00088 -1.03490 D24 0.98925 -0.00008 0.00000 -0.00123 -0.00123 0.98802 D25 -0.02741 -0.00002 0.00000 -0.00688 -0.00688 -0.03429 D26 2.10118 -0.00008 0.00000 -0.00659 -0.00659 2.09459 D27 -2.15874 -0.00016 0.00000 -0.00694 -0.00694 -2.16568 D28 -0.65475 0.00004 0.00000 0.00556 0.00555 -0.64921 D29 1.51328 0.00005 0.00000 0.00455 0.00454 1.51782 D30 -2.67587 -0.00002 0.00000 0.00286 0.00285 -2.67302 D31 0.67507 -0.00011 0.00000 0.00299 0.00299 0.67807 D32 -1.49684 -0.00008 0.00000 0.00328 0.00329 -1.49355 D33 2.69329 0.00002 0.00000 0.00524 0.00524 2.69853 D34 0.16777 0.00002 0.00000 -0.00315 -0.00315 0.16462 D35 -0.16613 0.00005 0.00000 -0.00149 -0.00149 -0.16762 D36 -0.63055 0.00013 0.00000 0.00257 0.00257 -0.62797 D37 1.52674 0.00006 0.00000 0.00306 0.00306 1.52980 D38 -2.66809 -0.00005 0.00000 0.00118 0.00119 -2.66690 D39 0.66195 0.00004 0.00000 0.00163 0.00162 0.66357 D40 -1.49716 -0.00009 0.00000 0.00117 0.00117 -1.49598 D41 2.69855 0.00001 0.00000 0.00285 0.00284 2.70139 D42 0.14170 -0.00006 0.00000 -0.00170 -0.00170 0.14000 D43 -0.17361 -0.00003 0.00000 -0.00108 -0.00108 -0.17468 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.021028 0.001800 NO RMS Displacement 0.004740 0.001200 NO Predicted change in Energy=-6.335907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017380 -0.157958 -0.100333 2 6 0 -0.065946 1.019423 -1.057903 3 1 0 -0.891861 0.905090 -1.761373 4 1 0 0.860074 1.135147 -1.623006 5 1 0 -0.231863 1.936399 -0.492400 6 6 0 0.225572 -1.500272 -0.674167 7 6 0 0.298363 -1.691767 -2.124789 8 1 0 0.464248 -2.725852 -2.410017 9 1 0 -0.632121 -1.319310 -2.562062 10 1 0 1.095049 -1.052999 -2.515732 11 6 0 0.372403 -2.632101 0.256925 12 1 0 0.499374 -3.581808 -0.254162 13 1 0 1.232355 -2.437590 0.902945 14 1 0 -0.509655 -2.667968 0.899905 15 1 0 0.815823 -0.017978 0.636465 16 1 0 -0.897298 -0.245970 0.498168 17 35 0 3.473110 -1.002854 -0.635678 18 17 0 -2.813003 -1.965491 -0.778320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519905 0.000000 3 H 2.171600 1.090907 0.000000 4 H 2.168130 1.090985 1.772385 0.000000 5 H 2.145267 1.090031 1.763375 1.764257 0.000000 6 C 1.474597 2.565366 2.866434 2.871989 3.471743 7 C 2.555376 2.936243 2.879648 2.925534 4.013655 8 H 3.482587 4.017015 3.929823 3.960225 5.089049 9 H 2.798340 2.837732 2.378344 3.022058 3.878576 10 H 2.792244 2.787134 2.889807 2.374902 3.845916 11 C 2.524887 3.905707 4.264224 4.238410 4.668813 12 H 3.461031 4.704989 4.933505 4.924785 5.571542 13 H 2.771183 4.181083 4.773300 4.391295 4.818994 14 H 2.752888 4.198421 4.471602 4.764968 4.818286 15 H 1.095435 2.173615 3.085104 2.537097 2.488287 16 H 1.096624 2.171111 2.535842 3.081431 2.487321 17 Br 3.597571 4.097902 4.894937 3.517644 4.731444 18 Cl 3.426063 4.066227 3.591297 4.880466 4.687087 6 7 8 9 10 6 C 0.000000 7 C 1.465017 0.000000 8 H 2.138268 1.085452 0.000000 9 H 2.081475 1.093496 1.789834 0.000000 10 H 2.085043 1.093421 1.790956 1.748195 0.000000 11 C 1.472931 2.561692 2.670169 3.267901 3.271606 12 H 2.141066 2.666816 2.319829 3.424264 3.444474 13 H 2.092716 3.255114 3.413034 4.090611 3.690975 14 H 2.093269 3.279426 3.450714 3.717405 4.104848 15 H 2.064787 3.270146 4.091117 3.744407 3.329501 16 H 2.051458 3.224878 4.057236 3.253827 3.701937 17 Br 3.285636 3.573664 3.894901 4.545770 3.031879 18 Cl 3.075747 3.401250 3.739113 2.890594 4.373113 11 12 13 14 15 11 C 0.000000 12 H 1.085945 0.000000 13 H 1.093021 1.784767 0.000000 14 H 1.092125 1.784689 1.757180 0.000000 15 H 2.678490 3.687037 2.469622 2.974683 0.000000 16 H 2.713661 3.693848 3.082607 2.485505 1.733751 17 Br 3.614633 3.954702 3.073567 4.581816 3.106364 18 Cl 3.415100 3.722777 4.406184 2.935188 4.354630 16 17 18 16 H 0.000000 17 Br 4.578094 0.000000 18 Cl 2.873343 6.360994 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706470 0.975426 0.813530 2 6 0 -0.670833 2.303421 0.075105 3 1 0 -1.521654 2.408857 -0.599480 4 1 0 0.248122 2.409088 -0.503345 5 1 0 -0.710895 3.120612 0.795355 6 6 0 -0.675964 -0.261133 0.010767 7 6 0 -0.662706 -0.203798 -1.453067 8 1 0 -0.629868 -1.184391 -1.917356 9 1 0 -1.552000 0.343276 -1.778027 10 1 0 0.195296 0.397847 -1.765200 11 6 0 -0.643740 -1.547232 0.728009 12 1 0 -0.644929 -2.401464 0.057514 13 1 0 0.249109 -1.568136 1.358150 14 1 0 -1.507508 -1.593414 1.394724 15 1 0 0.121007 0.892407 1.526528 16 1 0 -1.610000 0.889739 1.429059 17 35 0 2.607813 -0.153288 -0.013542 18 17 0 -3.750108 -0.349967 -0.033530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4528247 0.4503839 0.4178002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 545.1547113780 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 545.1236444046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706470 0.975426 0.813530 2 C 2 1.9255 1.100 -0.670833 2.303421 0.075105 3 H 3 1.4430 1.100 -1.521654 2.408857 -0.599480 4 H 4 1.4430 1.100 0.248122 2.409088 -0.503345 5 H 5 1.4430 1.100 -0.710895 3.120612 0.795355 6 C 6 1.9255 1.100 -0.675964 -0.261133 0.010767 7 C 7 1.9255 1.100 -0.662706 -0.203798 -1.453067 8 H 8 1.4430 1.100 -0.629868 -1.184391 -1.917356 9 H 9 1.4430 1.100 -1.552000 0.343276 -1.778027 10 H 10 1.4430 1.100 0.195296 0.397847 -1.765200 11 C 11 1.9255 1.100 -0.643740 -1.547232 0.728009 12 H 12 1.4430 1.100 -0.644929 -2.401464 0.057514 13 H 13 1.4430 1.100 0.249109 -1.568136 1.358150 14 H 14 1.4430 1.100 -1.507508 -1.593414 1.394724 15 H 15 1.4430 1.100 0.121007 0.892407 1.526528 16 H 16 1.4430 1.100 -1.610000 0.889739 1.429059 17 Br 17 2.0945 1.100 2.607813 -0.153288 -0.013542 18 Cl 18 1.9735 1.100 -3.750108 -0.349967 -0.033530 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000129 0.000130 0.000378 Ang= -0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 931 274. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 925 384. Error on total polarization charges = 0.03530 SCF Done: E(RB3LYP) = -3231.79669832 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042670 0.000036091 0.000001219 2 6 -0.000014771 0.000038290 0.000007371 3 1 -0.000019980 0.000007337 0.000027325 4 1 -0.000002054 -0.000019863 -0.000003661 5 1 0.000015563 0.000000314 -0.000014287 6 6 -0.000072355 -0.000103024 -0.000067918 7 6 -0.000094148 -0.000052703 0.000168304 8 1 -0.000023237 -0.000008213 -0.000003116 9 1 0.000062955 0.000043717 -0.000140339 10 1 -0.000025178 -0.000083374 0.000057266 11 6 -0.000542197 0.000039818 -0.000207045 12 1 0.000037931 0.000003746 0.000026400 13 1 0.000078949 -0.000011911 -0.000204207 14 1 0.000192447 -0.000030935 0.000369217 15 1 -0.000010157 0.000041170 0.000003461 16 1 0.000011489 0.000009762 -0.000012893 17 35 0.000210079 0.000114786 0.000040701 18 17 0.000151994 -0.000025009 -0.000047797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542197 RMS 0.000118208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340504 RMS 0.000083656 Search for a saddle point. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00431 0.00255 0.00415 0.00449 0.00661 Eigenvalues --- 0.01475 0.01853 0.02835 0.03054 0.03210 Eigenvalues --- 0.03646 0.03875 0.03952 0.04809 0.05363 Eigenvalues --- 0.05760 0.06036 0.07340 0.07394 0.08085 Eigenvalues --- 0.08982 0.09761 0.10958 0.12199 0.12647 Eigenvalues --- 0.12984 0.15902 0.15972 0.15982 0.16739 Eigenvalues --- 0.19708 0.21884 0.24968 0.25768 0.26932 Eigenvalues --- 0.29954 0.33283 0.33854 0.34167 0.34218 Eigenvalues --- 0.34249 0.34275 0.34398 0.34476 0.34545 Eigenvalues --- 0.34811 0.34813 0.34883 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.41505 0.40869 0.34235 0.25312 0.24676 D11 R13 D33 D38 D36 1 0.18042 -0.14052 0.12121 -0.11708 -0.11258 RFO step: Lambda0=1.849231409D-06 Lambda=-2.04766427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242979 RMS(Int)= 0.00009324 Iteration 2 RMS(Cart)= 0.00009361 RMS(Int)= 0.00002813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87220 -0.00000 0.00000 0.00014 0.00014 2.87235 R2 2.78658 0.00011 0.00000 0.00047 0.00047 2.78706 R3 2.07007 -0.00000 0.00000 -0.00005 -0.00005 2.07002 R4 2.07232 -0.00001 0.00000 -0.00037 -0.00037 2.07195 R5 2.06152 -0.00001 0.00000 -0.00003 -0.00003 2.06149 R6 2.06166 -0.00001 0.00000 -0.00009 -0.00009 2.06157 R7 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.76848 -0.00008 0.00000 -0.00026 -0.00027 2.76821 R9 2.78344 -0.00008 0.00000 -0.00099 -0.00102 2.78242 R10 2.05121 0.00000 0.00000 0.00023 0.00023 2.05143 R11 2.06641 -0.00006 0.00000 -0.00003 -0.00004 2.06637 R12 2.06627 0.00002 0.00000 -0.00046 -0.00045 2.06581 R13 5.46243 -0.00006 0.00000 0.00691 0.00692 5.46935 R14 5.72942 0.00010 0.00000 -0.00308 -0.00306 5.72636 R15 2.05214 -0.00001 0.00000 0.00012 0.00012 2.05226 R16 2.06551 0.00004 0.00000 0.00047 0.00045 2.06596 R17 2.06382 -0.00002 0.00000 -0.00040 -0.00040 2.06341 R18 5.80820 0.00009 0.00000 0.01335 0.01334 5.82154 R19 5.54670 -0.00002 0.00000 -0.00257 -0.00257 5.54413 A1 2.05751 0.00009 0.00000 0.00043 0.00043 2.05794 A2 1.94414 -0.00004 0.00000 -0.00054 -0.00054 1.94360 A3 1.93937 -0.00004 0.00000 -0.00006 -0.00006 1.93931 A4 1.84955 -0.00001 0.00000 0.00006 0.00007 1.84961 A5 1.83080 -0.00002 0.00000 0.00003 0.00003 1.83083 A6 1.82463 0.00001 0.00000 0.00008 0.00008 1.82471 A7 1.94613 -0.00001 0.00000 0.00103 0.00103 1.94717 A8 1.94118 -0.00002 0.00000 -0.00159 -0.00159 1.93959 A9 1.91044 0.00001 0.00000 0.00007 0.00007 1.91051 A10 1.89622 0.00002 0.00000 0.00061 0.00061 1.89684 A11 1.88333 -0.00000 0.00000 -0.00032 -0.00032 1.88301 A12 1.88461 0.00000 0.00000 0.00021 0.00021 1.88482 A13 2.10752 0.00010 0.00000 0.00186 0.00186 2.10938 A14 2.05733 -0.00002 0.00000 0.00051 0.00051 2.05784 A15 2.11827 -0.00008 0.00000 -0.00242 -0.00241 2.11585 A16 1.97394 0.00001 0.00000 -0.00076 -0.00073 1.97321 A17 1.88510 0.00012 0.00000 0.00131 0.00129 1.88640 A18 1.89006 -0.00009 0.00000 0.00312 0.00309 1.89316 A19 1.92779 -0.00004 0.00000 -0.00169 -0.00171 1.92608 A20 1.92969 0.00003 0.00000 -0.00093 -0.00095 1.92875 A21 1.85255 -0.00004 0.00000 -0.00095 -0.00090 1.85165 A22 1.89557 -0.00023 0.00000 -0.00173 -0.00180 1.89377 A23 1.93847 0.00021 0.00000 0.00099 0.00096 1.93943 A24 1.96727 0.00001 0.00000 0.00009 0.00008 1.96735 A25 1.89157 -0.00018 0.00000 0.00151 0.00146 1.89303 A26 1.89324 0.00022 0.00000 0.00217 0.00215 1.89540 A27 1.91964 0.00000 0.00000 -0.00101 -0.00098 1.91865 A28 1.92069 -0.00000 0.00000 -0.00049 -0.00048 1.92021 A29 1.86848 -0.00006 0.00000 -0.00233 -0.00230 1.86618 A30 1.93990 0.00028 0.00000 0.00704 0.00688 1.94678 A31 1.86431 -0.00034 0.00000 -0.01024 -0.01028 1.85403 A32 1.29831 -0.00018 0.00000 -0.00287 -0.00291 1.29540 A33 1.38397 0.00012 0.00000 0.00243 0.00241 1.38638 D1 1.04756 0.00001 0.00000 -0.00655 -0.00655 1.04101 D2 -1.07200 0.00000 0.00000 -0.00694 -0.00694 -1.07893 D3 3.13013 0.00001 0.00000 -0.00625 -0.00625 3.12387 D4 -3.09247 0.00003 0.00000 -0.00658 -0.00658 -3.09905 D5 1.07116 0.00003 0.00000 -0.00697 -0.00697 1.06419 D6 -1.00990 0.00003 0.00000 -0.00629 -0.00629 -1.01619 D7 -1.06562 0.00000 0.00000 -0.00686 -0.00686 -1.07249 D8 3.09800 -0.00001 0.00000 -0.00725 -0.00725 3.09075 D9 1.01695 -0.00000 0.00000 -0.00657 -0.00657 1.01038 D10 -0.03927 0.00004 0.00000 -0.00878 -0.00877 -0.04804 D11 3.09029 -0.00002 0.00000 -0.01265 -0.01266 3.07763 D12 -2.22961 0.00004 0.00000 -0.00842 -0.00841 -2.23803 D13 0.89995 -0.00003 0.00000 -0.01230 -0.01230 0.88765 D14 2.12902 0.00004 0.00000 -0.00854 -0.00854 2.12048 D15 -1.02460 -0.00002 0.00000 -0.01242 -0.01242 -1.03703 D16 3.13125 -0.00005 0.00000 -0.00844 -0.00845 3.12280 D17 -1.01292 -0.00001 0.00000 -0.01015 -0.01018 -1.02310 D18 0.98625 -0.00003 0.00000 -0.00900 -0.00898 0.97726 D19 0.00211 0.00002 0.00000 -0.00444 -0.00445 -0.00234 D20 2.14113 0.00006 0.00000 -0.00615 -0.00618 2.13495 D21 -2.14289 0.00004 0.00000 -0.00500 -0.00499 -2.14788 D22 3.11941 0.00006 0.00000 -0.01470 -0.01471 3.10470 D23 -1.03490 -0.00006 0.00000 -0.01486 -0.01488 -1.04978 D24 0.98802 -0.00010 0.00000 -0.01566 -0.01568 0.97234 D25 -0.03429 -0.00001 0.00000 -0.01858 -0.01858 -0.05287 D26 2.09459 -0.00012 0.00000 -0.01874 -0.01875 2.07583 D27 -2.16568 -0.00017 0.00000 -0.01953 -0.01955 -2.18523 D28 -0.64921 -0.00006 0.00000 0.01317 0.01312 -0.63608 D29 1.51782 0.00000 0.00000 0.01202 0.01198 1.52980 D30 -2.67302 -0.00000 0.00000 0.00942 0.00938 -2.66364 D31 0.67807 -0.00004 0.00000 0.00011 0.00013 0.67820 D32 -1.49355 -0.00001 0.00000 -0.00046 -0.00044 -1.49400 D33 2.69853 0.00004 0.00000 0.00265 0.00267 2.70119 D34 0.16462 -0.00000 0.00000 -0.00958 -0.00957 0.15505 D35 -0.16762 0.00008 0.00000 0.00907 0.00902 -0.15860 D36 -0.62797 0.00009 0.00000 0.02204 0.02207 -0.60590 D37 1.52980 -0.00001 0.00000 0.02250 0.02250 1.55230 D38 -2.66690 -0.00005 0.00000 0.01996 0.02002 -2.64688 D39 0.66357 0.00012 0.00000 0.00989 0.00986 0.67343 D40 -1.49598 -0.00004 0.00000 0.00867 0.00864 -1.48734 D41 2.70139 -0.00001 0.00000 0.01154 0.01145 2.71285 D42 0.14000 -0.00010 0.00000 -0.02213 -0.02217 0.11783 D43 -0.17468 -0.00001 0.00000 -0.00410 -0.00408 -0.17876 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.054110 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-9.392557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011831 -0.159337 -0.100796 2 6 0 -0.057038 1.020546 -1.056555 3 1 0 -0.871754 0.908873 -1.773364 4 1 0 0.878275 1.136733 -1.605948 5 1 0 -0.231497 1.936119 -0.491349 6 6 0 0.220651 -1.501666 -0.675008 7 6 0 0.297077 -1.695028 -2.125053 8 1 0 0.471419 -2.728598 -2.407545 9 1 0 -0.635845 -1.332525 -2.565434 10 1 0 1.088204 -1.051634 -2.519019 11 6 0 0.369712 -2.633425 0.254963 12 1 0 0.482346 -3.584715 -0.256674 13 1 0 1.239359 -2.446927 0.890692 14 1 0 -0.502927 -2.662642 0.910644 15 1 0 0.803356 -0.023646 0.644185 16 1 0 -0.909015 -0.244801 0.488180 17 35 0 3.467654 -0.974220 -0.644265 18 17 0 -2.809804 -1.966965 -0.763187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519981 0.000000 3 H 2.172390 1.090894 0.000000 4 H 2.167027 1.090937 1.772724 0.000000 5 H 2.145384 1.090031 1.763158 1.764353 0.000000 6 C 1.474847 2.565978 2.865386 2.874069 3.472252 7 C 2.556821 2.939631 2.875787 2.937028 4.016666 8 H 3.483306 4.020015 3.929058 3.968486 5.091707 9 H 2.805405 2.854589 2.388910 3.051297 3.892218 10 H 2.793310 2.782860 2.870719 2.380488 3.844441 11 C 2.525026 3.905598 4.266524 4.235059 4.668958 12 H 3.461055 4.705228 4.932167 4.926396 5.571737 13 H 2.779018 4.182796 4.776546 4.382489 4.825406 14 H 2.748549 4.199352 4.482817 4.761954 4.815377 15 H 1.095409 2.173276 3.085471 2.532823 2.490188 16 H 1.096428 2.170984 2.539081 3.080327 2.484939 17 Br 3.591951 4.070937 4.863267 3.476470 4.709265 18 Cl 3.415831 4.072960 3.612054 4.893375 4.685683 6 7 8 9 10 6 C 0.000000 7 C 1.464876 0.000000 8 H 2.137739 1.085571 0.000000 9 H 2.082284 1.093476 1.788850 0.000000 10 H 2.086997 1.093182 1.790268 1.747398 0.000000 11 C 1.472394 2.559364 2.666149 3.264679 3.273113 12 H 2.140696 2.663848 2.315016 3.413662 3.449894 13 H 2.093489 3.247763 3.398151 4.086942 3.687251 14 H 2.094211 3.285078 3.458912 3.724245 4.109700 15 H 2.065033 3.273915 4.091455 3.753148 3.338227 16 H 2.051551 3.222856 4.057101 3.253048 3.699069 17 Br 3.289707 3.572794 3.894152 4.545105 3.030261 18 Cl 3.067236 3.403137 3.748389 2.894254 4.372098 11 12 13 14 15 11 C 0.000000 12 H 1.086007 0.000000 13 H 1.093260 1.784399 0.000000 14 H 1.091911 1.784268 1.755703 0.000000 15 H 2.674040 3.687250 2.474501 2.956633 0.000000 16 H 2.719386 3.694011 3.102723 2.487838 1.733627 17 Br 3.627508 3.984593 3.080626 4.586287 3.108405 18 Cl 3.404427 3.702961 4.400159 2.933829 4.337292 16 17 18 16 H 0.000000 17 Br 4.579271 0.000000 18 Cl 2.853903 6.356584 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706115 0.970559 0.809920 2 6 0 -0.643262 2.298472 0.073009 3 1 0 -1.480229 2.414102 -0.617038 4 1 0 0.287657 2.393333 -0.487824 5 1 0 -0.687440 3.115794 0.792869 6 6 0 -0.682638 -0.266355 0.007008 7 6 0 -0.661600 -0.211725 -1.456698 8 1 0 -0.626780 -1.193630 -1.918342 9 1 0 -1.549403 0.333448 -1.788783 10 1 0 0.197001 0.388775 -1.768547 11 6 0 -0.660353 -1.552567 0.723322 12 1 0 -0.680939 -2.406562 0.052739 13 1 0 0.238975 -1.587672 1.343962 14 1 0 -1.515803 -1.588663 1.400944 15 1 0 0.111512 0.876320 1.532779 16 1 0 -1.617940 0.897041 1.414339 17 35 0 2.605094 -0.153805 -0.010942 18 17 0 -3.748888 -0.334671 -0.030206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4589209 0.4510258 0.4185089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 545.4402434617 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 545.4091528973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706115 0.970559 0.809920 2 C 2 1.9255 1.100 -0.643262 2.298472 0.073009 3 H 3 1.4430 1.100 -1.480229 2.414102 -0.617038 4 H 4 1.4430 1.100 0.287657 2.393333 -0.487824 5 H 5 1.4430 1.100 -0.687440 3.115794 0.792869 6 C 6 1.9255 1.100 -0.682638 -0.266355 0.007008 7 C 7 1.9255 1.100 -0.661600 -0.211725 -1.456698 8 H 8 1.4430 1.100 -0.626780 -1.193630 -1.918342 9 H 9 1.4430 1.100 -1.549403 0.333448 -1.788783 10 H 10 1.4430 1.100 0.197001 0.388775 -1.768547 11 C 11 1.9255 1.100 -0.660353 -1.552567 0.723322 12 H 12 1.4430 1.100 -0.680939 -2.406562 0.052739 13 H 13 1.4430 1.100 0.238975 -1.587672 1.343962 14 H 14 1.4430 1.100 -1.515803 -1.588663 1.400944 15 H 15 1.4430 1.100 0.111512 0.876320 1.532779 16 H 16 1.4430 1.100 -1.617940 0.897041 1.414339 17 Br 17 2.0945 1.100 2.605094 -0.153805 -0.010942 18 Cl 18 1.9735 1.100 -3.748888 -0.334671 -0.030206 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000227 0.000297 0.001554 Ang= 0.18 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7338288. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 912 284. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 738 161. Error on total polarization charges = 0.03528 SCF Done: E(RB3LYP) = -3231.79671053 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266712 0.000068213 -0.000004021 2 6 -0.000006565 -0.000057007 -0.000014598 3 1 -0.000018711 -0.000016958 0.000029082 4 1 -0.000033463 -0.000014671 -0.000098846 5 1 0.000026110 -0.000000186 0.000012770 6 6 -0.000017864 0.000192684 0.000004442 7 6 -0.000046382 -0.000148652 -0.000287822 8 1 -0.000071908 0.000015046 0.000029914 9 1 -0.000078150 0.000124561 -0.000018280 10 1 0.000040657 0.000051973 0.000215561 11 6 -0.000823390 -0.000414278 0.000237435 12 1 0.000075335 0.000046437 0.000015097 13 1 0.000251432 0.000194790 -0.000469407 14 1 0.000188998 0.000035008 0.000427303 15 1 -0.000037620 0.000060039 0.000010422 16 1 -0.000081073 -0.000100202 -0.000016502 17 35 0.000280465 0.000042067 0.000095260 18 17 0.000085420 -0.000078864 -0.000167811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823390 RMS 0.000188789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486411 RMS 0.000118883 Search for a saddle point. Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00505 0.00033 0.00404 0.00479 0.00651 Eigenvalues --- 0.01555 0.01881 0.02838 0.03061 0.03216 Eigenvalues --- 0.03657 0.03883 0.03964 0.04807 0.05365 Eigenvalues --- 0.05762 0.06036 0.07332 0.07394 0.08081 Eigenvalues --- 0.08984 0.09763 0.10935 0.12228 0.12646 Eigenvalues --- 0.12982 0.15901 0.15974 0.15982 0.16680 Eigenvalues --- 0.19590 0.21890 0.24970 0.25779 0.26934 Eigenvalues --- 0.29955 0.33289 0.33853 0.34162 0.34215 Eigenvalues --- 0.34248 0.34275 0.34398 0.34477 0.34547 Eigenvalues --- 0.34811 0.34813 0.34884 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.41816 0.41173 0.34023 0.24624 0.23981 D11 D25 D26 D27 D28 1 0.16831 -0.15222 -0.14934 -0.14904 0.14089 RFO step: Lambda0=6.205642039D-06 Lambda=-9.37558680D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05735022 RMS(Int)= 0.00241503 Iteration 2 RMS(Cart)= 0.00270333 RMS(Int)= 0.00089111 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00089110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87235 -0.00004 0.00000 0.00045 0.00045 2.87280 R2 2.78706 -0.00009 0.00000 -0.00190 -0.00190 2.78516 R3 2.07002 -0.00001 0.00000 -0.00066 -0.00066 2.06937 R4 2.07195 0.00007 0.00000 0.00028 0.00028 2.07223 R5 2.06149 -0.00001 0.00000 -0.00014 -0.00014 2.06135 R6 2.06157 0.00001 0.00000 -0.00011 -0.00011 2.06146 R7 2.05986 0.00001 0.00000 0.00007 0.00007 2.05992 R8 2.76821 0.00006 0.00000 0.00422 0.00395 2.77217 R9 2.78242 0.00016 0.00000 0.00314 0.00225 2.78467 R10 2.05143 -0.00004 0.00000 0.00009 0.00009 2.05153 R11 2.06637 0.00002 0.00000 0.00336 0.00351 2.06988 R12 2.06581 0.00013 0.00000 0.00026 0.00050 2.06631 R13 5.46935 -0.00008 0.00000 0.04884 0.04938 5.51872 R14 5.72636 0.00016 0.00000 -0.00611 -0.00542 5.72094 R15 2.05226 -0.00003 0.00000 -0.00019 -0.00019 2.05206 R16 2.06596 0.00008 0.00000 0.00430 0.00361 2.06958 R17 2.06341 0.00003 0.00000 -0.00072 -0.00112 2.06229 R18 5.82154 0.00004 0.00000 0.06749 0.06726 5.88880 R19 5.54413 0.00009 0.00000 0.01344 0.01328 5.55742 A1 2.05794 -0.00013 0.00000 -0.00404 -0.00406 2.05388 A2 1.94360 0.00005 0.00000 0.00316 0.00316 1.94675 A3 1.93931 0.00003 0.00000 -0.00033 -0.00037 1.93894 A4 1.84961 0.00009 0.00000 0.00737 0.00738 1.85699 A5 1.83083 -0.00002 0.00000 -0.00824 -0.00826 1.82257 A6 1.82471 -0.00001 0.00000 0.00253 0.00255 1.82726 A7 1.94717 -0.00006 0.00000 0.00241 0.00241 1.94958 A8 1.93959 0.00009 0.00000 -0.00356 -0.00356 1.93603 A9 1.91051 -0.00002 0.00000 -0.00050 -0.00050 1.91001 A10 1.89684 -0.00002 0.00000 0.00060 0.00060 1.89743 A11 1.88301 0.00003 0.00000 -0.00131 -0.00131 1.88171 A12 1.88482 0.00000 0.00000 0.00244 0.00244 1.88726 A13 2.10938 -0.00016 0.00000 -0.00309 -0.00327 2.10611 A14 2.05784 0.00006 0.00000 -0.00122 -0.00140 2.05643 A15 2.11585 0.00010 0.00000 0.00434 0.00470 2.12055 A16 1.97321 0.00005 0.00000 0.00094 0.00186 1.97507 A17 1.88640 0.00008 0.00000 -0.00113 -0.00170 1.88469 A18 1.89316 -0.00021 0.00000 0.00750 0.00695 1.90010 A19 1.92608 -0.00008 0.00000 -0.00604 -0.00671 1.91937 A20 1.92875 0.00006 0.00000 -0.00040 -0.00119 1.92756 A21 1.85165 0.00010 0.00000 -0.00081 0.00086 1.85252 A22 1.89377 -0.00020 0.00000 0.00078 -0.00025 1.89352 A23 1.93943 0.00032 0.00000 0.00464 0.00357 1.94300 A24 1.96735 0.00002 0.00000 0.00212 0.00212 1.96947 A25 1.89303 -0.00034 0.00000 0.00306 0.00131 1.89433 A26 1.89540 0.00023 0.00000 0.00324 0.00236 1.89776 A27 1.91865 -0.00001 0.00000 -0.00384 -0.00291 1.91574 A28 1.92021 -0.00001 0.00000 -0.00029 0.00031 1.92052 A29 1.86618 0.00011 0.00000 -0.00454 -0.00344 1.86274 A30 1.94678 0.00049 0.00000 0.04318 0.03862 1.98541 A31 1.85403 -0.00037 0.00000 -0.05151 -0.05402 1.80001 A32 1.29540 -0.00018 0.00000 -0.01336 -0.01413 1.28127 A33 1.38638 0.00021 0.00000 0.00660 0.00588 1.39226 D1 1.04101 -0.00002 0.00000 -0.03515 -0.03515 1.00586 D2 -1.07893 -0.00001 0.00000 -0.03510 -0.03510 -1.11403 D3 3.12387 -0.00005 0.00000 -0.03559 -0.03559 3.08829 D4 -3.09905 0.00004 0.00000 -0.02538 -0.02538 -3.12444 D5 1.06419 0.00005 0.00000 -0.02533 -0.02533 1.03885 D6 -1.01619 0.00001 0.00000 -0.02582 -0.02582 -1.04201 D7 -1.07249 0.00008 0.00000 -0.02048 -0.02048 -1.09297 D8 3.09075 0.00009 0.00000 -0.02043 -0.02043 3.07032 D9 1.01038 0.00006 0.00000 -0.02092 -0.02092 0.98945 D10 -0.04804 0.00011 0.00000 -0.03781 -0.03780 -0.08584 D11 3.07763 0.00006 0.00000 -0.03606 -0.03610 3.04153 D12 -2.23803 0.00007 0.00000 -0.04541 -0.04539 -2.28342 D13 0.88765 0.00002 0.00000 -0.04367 -0.04370 0.84395 D14 2.12048 0.00005 0.00000 -0.04777 -0.04772 2.07277 D15 -1.03703 0.00000 0.00000 -0.04602 -0.04602 -1.08305 D16 3.12280 -0.00003 0.00000 -0.03092 -0.03094 3.09186 D17 -1.02310 -0.00004 0.00000 -0.03878 -0.03945 -1.06254 D18 0.97726 0.00001 0.00000 -0.03647 -0.03575 0.94151 D19 -0.00234 0.00002 0.00000 -0.03267 -0.03264 -0.03498 D20 2.13495 0.00001 0.00000 -0.04053 -0.04114 2.09380 D21 -2.14788 0.00006 0.00000 -0.03822 -0.03745 -2.18533 D22 3.10470 0.00008 0.00000 -0.10479 -0.10474 2.99996 D23 -1.04978 -0.00016 0.00000 -0.10612 -0.10612 -1.15590 D24 0.97234 -0.00008 0.00000 -0.10812 -0.10822 0.86412 D25 -0.05287 0.00003 0.00000 -0.10311 -0.10311 -0.15598 D26 2.07583 -0.00021 0.00000 -0.10444 -0.10449 1.97135 D27 -2.18523 -0.00013 0.00000 -0.10644 -0.10659 -2.29182 D28 -0.63608 -0.00013 0.00000 0.03955 0.03816 -0.59792 D29 1.52980 -0.00007 0.00000 0.03606 0.03504 1.56484 D30 -2.66364 0.00003 0.00000 0.03182 0.03050 -2.63314 D31 0.67820 -0.00001 0.00000 0.01059 0.01170 0.68990 D32 -1.49400 0.00003 0.00000 0.00455 0.00538 -1.48861 D33 2.70119 0.00003 0.00000 0.01249 0.01355 2.71474 D34 0.15505 0.00018 0.00000 -0.00288 -0.00203 0.15303 D35 -0.15860 -0.00008 0.00000 0.02735 0.02581 -0.13279 D36 -0.60590 0.00013 0.00000 0.12535 0.12614 -0.47976 D37 1.55230 -0.00008 0.00000 0.12753 0.12776 1.68006 D38 -2.64688 -0.00003 0.00000 0.12239 0.12453 -2.52235 D39 0.67343 0.00016 0.00000 0.08951 0.08869 0.76212 D40 -1.48734 -0.00001 0.00000 0.08491 0.08427 -1.40308 D41 2.71285 -0.00006 0.00000 0.09235 0.08959 2.80244 D42 0.11783 0.00004 0.00000 -0.10909 -0.11055 0.00728 D43 -0.17876 -0.00018 0.00000 -0.07428 -0.07289 -0.25165 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.215667 0.001800 NO RMS Displacement 0.057254 0.001200 NO Predicted change in Energy=-5.152754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004956 -0.166142 -0.101375 2 6 0 -0.019055 1.017363 -1.055408 3 1 0 -0.780716 0.903668 -1.827960 4 1 0 0.951981 1.141364 -1.536788 5 1 0 -0.241059 1.928527 -0.499768 6 6 0 0.210657 -1.506136 -0.675947 7 6 0 0.296662 -1.692530 -2.128481 8 1 0 0.505668 -2.718381 -2.415741 9 1 0 -0.652291 -1.366873 -2.568023 10 1 0 1.062337 -1.020969 -2.526439 11 6 0 0.353854 -2.639010 0.255472 12 1 0 0.368220 -3.600425 -0.249172 13 1 0 1.279436 -2.506161 0.825605 14 1 0 -0.465798 -2.606725 0.975265 15 1 0 0.748780 -0.041229 0.683124 16 1 0 -0.956227 -0.249873 0.437655 17 35 0 3.460260 -0.870848 -0.684555 18 17 0 -2.805749 -2.009478 -0.702999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520218 0.000000 3 H 2.174258 1.090821 0.000000 4 H 2.164651 1.090877 1.772997 0.000000 5 H 2.145251 1.090065 1.762288 1.765893 0.000000 6 C 1.473841 2.562188 2.849055 2.880949 3.468718 7 C 2.555385 2.931669 2.826889 2.968249 4.006733 8 H 3.482951 4.010190 3.888382 3.983640 5.081566 9 H 2.818714 2.893713 2.391557 3.150934 3.912346 10 H 2.784023 2.736446 2.754804 2.380604 3.808644 11 C 2.524116 3.902119 4.263627 4.226249 4.667624 12 H 3.457659 4.703612 4.909122 4.948060 5.568064 13 H 2.825711 4.199942 4.786708 4.358046 4.871856 14 H 2.707022 4.178184 4.503344 4.729553 4.774384 15 H 1.095062 2.175473 3.088322 2.523456 2.501790 16 H 1.096577 2.171040 2.548426 3.078185 2.477025 17 Br 3.583913 3.975991 4.737315 3.326675 4.644395 18 Cl 3.406505 4.129361 3.721924 4.974288 4.703916 6 7 8 9 10 6 C 0.000000 7 C 1.466967 0.000000 8 H 2.140899 1.085621 0.000000 9 H 2.084232 1.095336 1.786234 0.000000 10 H 2.094055 1.093446 1.789788 1.749664 0.000000 11 C 1.473585 2.565605 2.676701 3.256192 3.295305 12 H 2.143130 2.678990 2.343270 3.377464 3.510177 13 H 2.096902 3.217835 3.339173 4.067709 3.672755 14 H 2.096518 3.324204 3.529183 3.758577 4.136635 15 H 2.069446 3.291858 4.102342 3.780250 3.370387 16 H 2.044487 3.199381 4.046299 3.220895 3.668112 17 Br 3.311130 3.573295 3.891015 4.550446 3.027393 18 Cl 3.058233 3.428907 3.794932 2.920383 4.389097 11 12 13 14 15 11 C 0.000000 12 H 1.085905 0.000000 13 H 1.095172 1.784062 0.000000 14 H 1.091317 1.783892 1.754523 0.000000 15 H 2.662202 3.698902 2.525428 2.853474 0.000000 16 H 2.730839 3.667709 3.199927 2.466636 1.735176 17 Br 3.695917 4.147392 3.116219 4.602412 3.148164 18 Cl 3.361260 3.579266 4.389996 2.940858 4.293020 16 17 18 16 H 0.000000 17 Br 4.598948 0.000000 18 Cl 2.796074 6.368648 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701821 0.956075 0.805429 2 6 0 -0.529764 2.279812 0.077982 3 1 0 -1.302120 2.428055 -0.677916 4 1 0 0.447169 2.335291 -0.404239 5 1 0 -0.601876 3.098964 0.793546 6 6 0 -0.704498 -0.275070 -0.004807 7 6 0 -0.653690 -0.207190 -1.469321 8 1 0 -0.611904 -1.184144 -1.940901 9 1 0 -1.539837 0.336833 -1.813620 10 1 0 0.208131 0.397045 -1.765612 11 6 0 -0.741101 -1.565749 0.705306 12 1 0 -0.881832 -2.410431 0.037551 13 1 0 0.195525 -1.684472 1.260319 14 1 0 -1.542940 -1.536200 1.445006 15 1 0 0.064537 0.817807 1.575323 16 1 0 -1.652645 0.926198 1.350884 17 35 0 2.604797 -0.164857 -0.003406 18 17 0 -3.762639 -0.287189 -0.025216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4795902 0.4496310 0.4179492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 545.2944588311 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 545.2633660871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.701821 0.956075 0.805429 2 C 2 1.9255 1.100 -0.529764 2.279812 0.077982 3 H 3 1.4430 1.100 -1.302120 2.428055 -0.677916 4 H 4 1.4430 1.100 0.447169 2.335291 -0.404239 5 H 5 1.4430 1.100 -0.601876 3.098964 0.793546 6 C 6 1.9255 1.100 -0.704498 -0.275070 -0.004807 7 C 7 1.9255 1.100 -0.653690 -0.207190 -1.469321 8 H 8 1.4430 1.100 -0.611904 -1.184144 -1.940901 9 H 9 1.4430 1.100 -1.539837 0.336833 -1.813620 10 H 10 1.4430 1.100 0.208131 0.397045 -1.765612 11 C 11 1.9255 1.100 -0.741101 -1.565749 0.705306 12 H 12 1.4430 1.100 -0.881832 -2.410431 0.037551 13 H 13 1.4430 1.100 0.195525 -1.684472 1.260319 14 H 14 1.4430 1.100 -1.542940 -1.536200 1.445006 15 H 15 1.4430 1.100 0.064537 0.817807 1.575323 16 H 16 1.4430 1.100 -1.652645 0.926198 1.350884 17 Br 17 2.0945 1.100 2.604797 -0.164857 -0.003406 18 Cl 18 1.9735 1.100 -3.762639 -0.287189 -0.025216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.26D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 -0.002569 0.001380 0.006808 Ang= -0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7282092. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 956 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 755 516. Error on total polarization charges = 0.03531 SCF Done: E(RB3LYP) = -3231.79676152 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629954 0.000372936 -0.000843936 2 6 -0.000137861 0.000411779 0.000461306 3 1 -0.000147238 0.000027972 0.000195572 4 1 -0.000039479 -0.000091707 -0.000145402 5 1 0.000166988 0.000104372 -0.000027224 6 6 0.000508353 -0.000323696 -0.000232200 7 6 0.000273525 -0.000417256 -0.000073071 8 1 -0.000220309 -0.000296990 0.000411997 9 1 0.000374993 0.000007188 0.000695741 10 1 -0.000554070 -0.000125901 0.000688627 11 6 -0.002221825 -0.000072496 0.000307037 12 1 0.000527284 0.000079838 -0.000412139 13 1 0.000518062 0.000825523 -0.001766333 14 1 0.000792415 -0.000094599 0.000740471 15 1 -0.000184726 0.000035467 0.000220720 16 1 -0.000270520 -0.000074243 0.000060502 17 35 0.000084783 -0.000272117 0.000359478 18 17 -0.000100328 -0.000096070 -0.000641146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221825 RMS 0.000539771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233104 RMS 0.000393628 Search for a saddle point. Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00504 -0.00014 0.00403 0.00480 0.00655 Eigenvalues --- 0.01551 0.01880 0.02834 0.03067 0.03215 Eigenvalues --- 0.03647 0.03889 0.03964 0.04799 0.05367 Eigenvalues --- 0.05762 0.06036 0.07335 0.07391 0.08075 Eigenvalues --- 0.08984 0.09764 0.10901 0.12190 0.12623 Eigenvalues --- 0.12983 0.15900 0.15974 0.15982 0.16659 Eigenvalues --- 0.19538 0.21896 0.24972 0.25755 0.26924 Eigenvalues --- 0.29955 0.33290 0.33834 0.34129 0.34211 Eigenvalues --- 0.34248 0.34275 0.34398 0.34476 0.34543 Eigenvalues --- 0.34811 0.34813 0.34884 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.41671 0.40942 0.33865 0.24520 0.23791 D11 D25 D27 D26 D29 1 0.16713 -0.15682 -0.15447 -0.15323 0.13834 RFO step: Lambda0=3.583248787D-07 Lambda=-3.86191890D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11240279 RMS(Int)= 0.02041626 Iteration 2 RMS(Cart)= 0.01949124 RMS(Int)= 0.00479943 Iteration 3 RMS(Cart)= 0.00058030 RMS(Int)= 0.00477414 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00477413 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00477413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87280 0.00004 0.00000 0.00231 0.00231 2.87511 R2 2.78516 0.00069 0.00000 0.00349 0.00349 2.78864 R3 2.06937 0.00003 0.00000 -0.00090 -0.00090 2.06846 R4 2.07223 0.00027 0.00000 0.00228 0.00228 2.07451 R5 2.06135 -0.00004 0.00000 -0.00065 -0.00065 2.06070 R6 2.06146 0.00001 0.00000 -0.00034 -0.00034 2.06111 R7 2.05992 0.00004 0.00000 0.00047 0.00047 2.06039 R8 2.77217 -0.00105 0.00000 -0.00595 -0.00658 2.76559 R9 2.78467 -0.00089 0.00000 -0.01314 -0.01799 2.76668 R10 2.05153 0.00013 0.00000 0.00146 0.00146 2.05299 R11 2.06988 -0.00064 0.00000 0.00186 0.00277 2.07266 R12 2.06631 -0.00042 0.00000 -0.00466 -0.00416 2.06216 R13 5.51872 -0.00036 0.00000 0.08900 0.09158 5.61031 R14 5.72094 0.00007 0.00000 -0.02204 -0.01931 5.70163 R15 2.05206 0.00013 0.00000 0.00082 0.00082 2.05288 R16 2.06958 -0.00026 0.00000 0.00402 0.00092 2.07050 R17 2.06229 -0.00008 0.00000 -0.00670 -0.00803 2.05427 R18 5.88880 -0.00055 0.00000 0.10034 0.09973 5.98853 R19 5.55742 0.00038 0.00000 0.05237 0.05148 5.60889 A1 2.05388 0.00120 0.00000 0.01212 0.01203 2.06591 A2 1.94675 -0.00020 0.00000 0.00466 0.00451 1.95127 A3 1.93894 -0.00038 0.00000 -0.00699 -0.00695 1.93199 A4 1.85699 -0.00046 0.00000 0.00708 0.00693 1.86392 A5 1.82257 -0.00036 0.00000 -0.01784 -0.01779 1.80477 A6 1.82726 0.00009 0.00000 -0.00122 -0.00118 1.82608 A7 1.94958 -0.00017 0.00000 0.00280 0.00280 1.95239 A8 1.93603 0.00004 0.00000 -0.00791 -0.00791 1.92812 A9 1.91001 0.00014 0.00000 0.00203 0.00203 1.91204 A10 1.89743 0.00006 0.00000 0.00335 0.00335 1.90079 A11 1.88171 -0.00001 0.00000 -0.00398 -0.00398 1.87773 A12 1.88726 -0.00005 0.00000 0.00387 0.00388 1.89114 A13 2.10611 0.00083 0.00000 0.01393 0.01253 2.11864 A14 2.05643 0.00005 0.00000 0.00560 0.00420 2.06064 A15 2.12055 -0.00088 0.00000 -0.01978 -0.01716 2.10339 A16 1.97507 -0.00002 0.00000 -0.00405 0.00147 1.97654 A17 1.88469 0.00004 0.00000 -0.00013 -0.00366 1.88103 A18 1.90010 -0.00031 0.00000 0.01356 0.01086 1.91096 A19 1.91937 -0.00004 0.00000 -0.01757 -0.02120 1.89817 A20 1.92756 0.00036 0.00000 0.00369 -0.00085 1.92671 A21 1.85252 -0.00004 0.00000 0.00521 0.01408 1.86660 A22 1.89352 0.00004 0.00000 -0.00391 -0.00876 1.88476 A23 1.94300 0.00061 0.00000 0.00429 -0.00256 1.94044 A24 1.96947 -0.00005 0.00000 -0.00954 -0.01027 1.95921 A25 1.89433 -0.00087 0.00000 -0.00550 -0.01349 1.88084 A26 1.89776 0.00055 0.00000 0.01782 0.01337 1.91112 A27 1.91574 -0.00002 0.00000 -0.01316 -0.00793 1.90781 A28 1.92052 0.00021 0.00000 0.00885 0.01210 1.93262 A29 1.86274 0.00020 0.00000 0.00222 0.00659 1.86933 A30 1.98541 0.00123 0.00000 0.09902 0.07401 2.05942 A31 1.80001 -0.00064 0.00000 -0.15062 -0.15949 1.64052 A32 1.28127 -0.00097 0.00000 -0.04533 -0.04855 1.23272 A33 1.39226 -0.00037 0.00000 0.00931 0.00516 1.39742 D1 1.00586 0.00011 0.00000 -0.05250 -0.05253 0.95333 D2 -1.11403 0.00012 0.00000 -0.05318 -0.05321 -1.16724 D3 3.08829 0.00007 0.00000 -0.05437 -0.05440 3.03389 D4 -3.12444 0.00027 0.00000 -0.02858 -0.02855 3.13020 D5 1.03885 0.00028 0.00000 -0.02926 -0.02923 1.00962 D6 -1.04201 0.00024 0.00000 -0.03045 -0.03042 -1.07243 D7 -1.09297 0.00001 0.00000 -0.03160 -0.03160 -1.12457 D8 3.07032 0.00002 0.00000 -0.03228 -0.03228 3.03804 D9 0.98945 -0.00002 0.00000 -0.03347 -0.03347 0.95598 D10 -0.08584 0.00016 0.00000 -0.06245 -0.06234 -0.14818 D11 3.04153 0.00008 0.00000 -0.08258 -0.08260 2.95893 D12 -2.28342 -0.00006 0.00000 -0.08386 -0.08384 -2.36726 D13 0.84395 -0.00015 0.00000 -0.10399 -0.10409 0.73985 D14 2.07277 0.00017 0.00000 -0.07791 -0.07785 1.99492 D15 -1.08305 0.00008 0.00000 -0.09804 -0.09810 -1.18115 D16 3.09186 -0.00003 0.00000 -0.09187 -0.09202 2.99984 D17 -1.06254 -0.00007 0.00000 -0.11685 -0.12035 -1.18289 D18 0.94151 -0.00025 0.00000 -0.10380 -0.10002 0.84149 D19 -0.03498 0.00005 0.00000 -0.07122 -0.07146 -0.10644 D20 2.09380 0.00001 0.00000 -0.09620 -0.09979 1.99401 D21 -2.18533 -0.00017 0.00000 -0.08314 -0.07946 -2.26478 D22 2.99996 0.00037 0.00000 -0.22245 -0.22272 2.77724 D23 -1.15590 -0.00030 0.00000 -0.24929 -0.24839 -1.40429 D24 0.86412 -0.00024 0.00000 -0.24008 -0.24081 0.62331 D25 -0.15598 0.00030 0.00000 -0.24246 -0.24253 -0.39851 D26 1.97135 -0.00037 0.00000 -0.26930 -0.26821 1.70314 D27 -2.29182 -0.00031 0.00000 -0.26009 -0.26062 -2.55244 D28 -0.59792 -0.00054 0.00000 0.09894 0.08969 -0.50823 D29 1.56484 -0.00057 0.00000 0.08268 0.07603 1.64087 D30 -2.63314 -0.00019 0.00000 0.08065 0.07163 -2.56151 D31 0.68990 0.00028 0.00000 0.05855 0.06482 0.75472 D32 -1.48861 0.00027 0.00000 0.05180 0.05595 -1.43266 D33 2.71474 0.00015 0.00000 0.06775 0.07352 2.78826 D34 0.15303 -0.00003 0.00000 -0.03955 -0.03567 0.11736 D35 -0.13279 0.00023 0.00000 0.05204 0.04348 -0.08931 D36 -0.47976 0.00011 0.00000 0.28764 0.29080 -0.18897 D37 1.68006 -0.00054 0.00000 0.26371 0.26467 1.94473 D38 -2.52235 -0.00019 0.00000 0.26839 0.27859 -2.24376 D39 0.76212 0.00052 0.00000 0.19380 0.18768 0.94980 D40 -1.40308 0.00009 0.00000 0.18799 0.18334 -1.21973 D41 2.80244 -0.00011 0.00000 0.19760 0.18225 2.98469 D42 0.00728 -0.00038 0.00000 -0.26749 -0.27219 -0.26491 D43 -0.25165 0.00022 0.00000 -0.12941 -0.11846 -0.37011 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.484697 0.001800 NO RMS Displacement 0.122184 0.001200 NO Predicted change in Energy=-4.220109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047502 -0.165594 -0.111635 2 6 0 0.051699 1.038471 -1.036390 3 1 0 -0.605286 0.941443 -1.901315 4 1 0 1.077154 1.168794 -1.384346 5 1 0 -0.244753 1.938349 -0.496835 6 6 0 0.176840 -1.508024 -0.681901 7 6 0 0.305701 -1.711174 -2.125477 8 1 0 0.605729 -2.720911 -2.391312 9 1 0 -0.669503 -1.501421 -2.581501 10 1 0 1.010603 -0.985109 -2.533840 11 6 0 0.312158 -2.635281 0.242472 12 1 0 0.111729 -3.588342 -0.238811 13 1 0 1.338517 -2.631799 0.625934 14 1 0 -0.347685 -2.487752 1.093686 15 1 0 0.620804 -0.072354 0.750215 16 1 0 -1.052655 -0.238691 0.323634 17 35 0 3.439917 -0.710820 -0.765640 18 17 0 -2.771463 -2.133644 -0.582473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521442 0.000000 3 H 2.177064 1.090477 0.000000 4 H 2.159916 1.090695 1.774698 0.000000 5 H 2.147991 1.090314 1.759651 1.768426 0.000000 6 C 1.475687 2.574094 2.845801 2.910215 3.476993 7 C 2.563032 2.968363 2.813632 3.072236 4.034166 8 H 3.486156 4.034317 3.888378 4.045495 5.101085 9 H 2.876031 3.059175 2.536604 3.407938 4.044535 10 H 2.767358 2.693832 2.592834 2.442349 3.777819 11 C 2.520734 3.898690 4.269717 4.207463 4.666350 12 H 3.428809 4.695438 4.878215 4.987448 5.544183 13 H 2.923564 4.229670 4.788885 4.307441 4.965240 14 H 2.633500 4.138959 4.560237 4.641243 4.704330 15 H 1.094583 2.179397 3.092199 2.510987 2.519375 16 H 1.097786 2.168042 2.557978 3.071530 2.462798 17 Br 3.589859 3.822741 4.514798 3.081946 4.546113 18 Cl 3.393357 4.270668 3.985954 5.134292 4.792987 6 7 8 9 10 6 C 0.000000 7 C 1.463485 0.000000 8 H 2.139422 1.086394 0.000000 9 H 2.079620 1.096803 1.774695 0.000000 10 H 2.097208 1.091246 1.788084 1.758296 0.000000 11 C 1.464064 2.541889 2.651478 3.197518 3.304361 12 H 2.127978 2.668500 2.372706 3.233227 3.584962 13 H 2.079134 3.079695 3.106235 3.949372 3.578169 14 H 2.094684 3.375351 3.620576 3.818823 4.154735 15 H 2.075864 3.324850 4.109048 3.848046 3.430756 16 H 2.033216 3.164093 4.035168 3.190784 3.602684 17 Br 3.360092 3.559941 3.836131 4.561769 3.017173 18 Cl 3.015589 3.468182 3.875849 2.968848 4.408060 11 12 13 14 15 11 C 0.000000 12 H 1.086338 0.000000 13 H 1.095659 1.779822 0.000000 14 H 1.087070 1.788269 1.755796 0.000000 15 H 2.630905 3.687751 2.661075 2.624898 0.000000 16 H 2.759157 3.590585 3.396478 2.479564 1.734965 17 Br 3.808244 4.431086 3.168994 4.578265 3.263871 18 Cl 3.231237 3.247622 4.312812 2.968097 4.187177 16 17 18 16 H 0.000000 17 Br 4.646787 0.000000 18 Cl 2.714071 6.374890 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703556 0.990585 0.760038 2 6 0 -0.314647 2.273789 0.041062 3 1 0 -0.948677 2.461594 -0.826045 4 1 0 0.725276 2.228411 -0.284694 5 1 0 -0.425276 3.120089 0.719533 6 6 0 -0.758661 -0.260991 -0.019816 7 6 0 -0.630536 -0.256987 -1.477676 8 1 0 -0.549195 -1.253042 -1.903717 9 1 0 -1.521378 0.231625 -1.890755 10 1 0 0.228406 0.351208 -1.766009 11 6 0 -0.902065 -1.521830 0.710393 12 1 0 -1.289590 -2.319130 0.082486 13 1 0 0.087465 -1.804987 1.086051 14 1 0 -1.541104 -1.368944 1.576405 15 1 0 -0.059209 0.797127 1.623463 16 1 0 -1.714034 1.072794 1.181121 17 35 0 2.600671 -0.198782 0.015340 18 17 0 -3.774081 -0.229810 -0.012867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5047931 0.4485564 0.4172953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 545.6677517283 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 545.6366099829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.703556 0.990585 0.760038 2 C 2 1.9255 1.100 -0.314647 2.273789 0.041062 3 H 3 1.4430 1.100 -0.948677 2.461594 -0.826045 4 H 4 1.4430 1.100 0.725276 2.228411 -0.284694 5 H 5 1.4430 1.100 -0.425276 3.120089 0.719533 6 C 6 1.9255 1.100 -0.758661 -0.260991 -0.019816 7 C 7 1.9255 1.100 -0.630536 -0.256987 -1.477676 8 H 8 1.4430 1.100 -0.549195 -1.253042 -1.903717 9 H 9 1.4430 1.100 -1.521378 0.231625 -1.890755 10 H 10 1.4430 1.100 0.228406 0.351208 -1.766009 11 C 11 1.9255 1.100 -0.902065 -1.521830 0.710393 12 H 12 1.4430 1.100 -1.289590 -2.319130 0.082486 13 H 13 1.4430 1.100 0.087465 -1.804987 1.086051 14 H 14 1.4430 1.100 -1.541104 -1.368944 1.576405 15 H 15 1.4430 1.100 -0.059209 0.797127 1.623463 16 H 16 1.4430 1.100 -1.714034 1.072794 1.181121 17 Br 17 2.0945 1.100 2.600671 -0.198782 0.015340 18 Cl 18 1.9735 1.100 -3.774081 -0.229810 -0.012867 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.39D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999849 0.011435 0.003054 0.012704 Ang= 1.99 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1170. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 810 357. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 757 523. Error on total polarization charges = 0.03547 SCF Done: E(RB3LYP) = -3231.79686322 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264640 -0.000021540 -0.001683258 2 6 0.000118254 -0.000377315 0.000026703 3 1 -0.000316901 -0.000188225 -0.000100316 4 1 -0.000267530 -0.000195690 -0.000517244 5 1 0.000322407 -0.000156855 0.000370297 6 6 0.000764404 0.002983883 -0.000685691 7 6 0.000425078 0.000059080 -0.003224254 8 1 -0.000230950 -0.000604631 0.001310879 9 1 0.000309066 0.001072190 0.000979445 10 1 -0.001043331 0.000443747 -0.000042629 11 6 -0.004058608 -0.001315055 0.003270596 12 1 0.001221306 -0.000269499 0.000037218 13 1 0.002533269 0.001097808 -0.002368102 14 1 0.000844946 -0.001292065 0.002554813 15 1 -0.000128601 -0.000044989 0.000433653 16 1 -0.000134309 -0.000536079 0.000375387 17 35 0.000592482 -0.000719280 0.000875443 18 17 -0.001215620 0.000064517 -0.001612939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058608 RMS 0.001283753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914879 RMS 0.000707052 Search for a saddle point. Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00505 0.00027 0.00408 0.00493 0.00655 Eigenvalues --- 0.01544 0.01871 0.02809 0.03074 0.03207 Eigenvalues --- 0.03630 0.03898 0.03961 0.04770 0.05366 Eigenvalues --- 0.05762 0.06036 0.07318 0.07388 0.08042 Eigenvalues --- 0.08965 0.09756 0.10687 0.12010 0.12502 Eigenvalues --- 0.12975 0.15901 0.15975 0.15982 0.16578 Eigenvalues --- 0.19055 0.21885 0.24947 0.25588 0.26905 Eigenvalues --- 0.29956 0.33297 0.33724 0.33984 0.34179 Eigenvalues --- 0.34249 0.34274 0.34388 0.34471 0.34521 Eigenvalues --- 0.34812 0.34813 0.34881 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.41088 -0.40340 -0.33403 -0.23709 -0.22961 D27 D25 D26 D11 D29 1 0.17469 0.17327 0.17215 -0.16024 -0.13617 RFO step: Lambda0=3.423703137D-05 Lambda=-6.29897246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02127869 RMS(Int)= 0.00025341 Iteration 2 RMS(Cart)= 0.00030270 RMS(Int)= 0.00012722 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87511 -0.00061 0.00000 -0.00223 -0.00223 2.87288 R2 2.78864 -0.00178 0.00000 -0.01011 -0.01011 2.77854 R3 2.06846 0.00026 0.00000 0.00079 0.00079 2.06925 R4 2.07451 0.00031 0.00000 0.00282 0.00282 2.07733 R5 2.06070 0.00028 0.00000 0.00094 0.00094 2.06165 R6 2.06111 -0.00011 0.00000 -0.00028 -0.00028 2.06083 R7 2.06039 -0.00003 0.00000 -0.00043 -0.00043 2.05997 R8 2.76559 0.00064 0.00000 -0.00049 -0.00057 2.76502 R9 2.76668 0.00291 0.00000 0.01018 0.00994 2.77662 R10 2.05299 0.00018 0.00000 0.00014 0.00014 2.05313 R11 2.07266 -0.00063 0.00000 0.00144 0.00138 2.07404 R12 2.06216 -0.00001 0.00000 0.00023 0.00021 2.06237 R13 5.61031 -0.00012 0.00000 0.07110 0.07123 5.68154 R14 5.70163 0.00100 0.00000 0.08248 0.08250 5.78413 R15 2.05288 -0.00000 0.00000 -0.00022 -0.00022 2.05266 R16 2.07050 0.00139 0.00000 0.00414 0.00411 2.07460 R17 2.05427 0.00106 0.00000 0.00223 0.00214 2.05641 R18 5.98853 -0.00078 0.00000 0.02862 0.02863 6.01716 R19 5.60889 0.00201 0.00000 0.13635 0.13641 5.74530 A1 2.06591 -0.00093 0.00000 -0.00275 -0.00276 2.06316 A2 1.95127 0.00068 0.00000 0.00701 0.00700 1.95827 A3 1.93199 0.00034 0.00000 0.00237 0.00235 1.93434 A4 1.86392 0.00011 0.00000 0.00316 0.00315 1.86707 A5 1.80477 0.00015 0.00000 -0.00699 -0.00699 1.79778 A6 1.82608 -0.00035 0.00000 -0.00404 -0.00404 1.82204 A7 1.95239 -0.00034 0.00000 -0.00173 -0.00173 1.95065 A8 1.92812 0.00039 0.00000 0.00185 0.00185 1.92998 A9 1.91204 -0.00043 0.00000 -0.00332 -0.00332 1.90871 A10 1.90079 -0.00012 0.00000 -0.00135 -0.00135 1.89944 A11 1.87773 0.00039 0.00000 0.00269 0.00269 1.88041 A12 1.89114 0.00012 0.00000 0.00200 0.00201 1.89314 A13 2.11864 -0.00133 0.00000 -0.00755 -0.00764 2.11100 A14 2.06064 0.00073 0.00000 0.00361 0.00352 2.06416 A15 2.10339 0.00060 0.00000 0.00472 0.00461 2.10800 A16 1.97654 -0.00055 0.00000 -0.00560 -0.00541 1.97113 A17 1.88103 -0.00025 0.00000 -0.01008 -0.01030 1.87074 A18 1.91096 -0.00014 0.00000 -0.00069 -0.00075 1.91021 A19 1.89817 0.00033 0.00000 0.01007 0.00996 1.90813 A20 1.92671 0.00048 0.00000 0.00918 0.00905 1.93576 A21 1.86660 0.00015 0.00000 -0.00317 -0.00293 1.86367 A22 1.88476 0.00012 0.00000 0.02797 0.02778 1.91254 A23 1.94044 0.00011 0.00000 0.00176 0.00160 1.94204 A24 1.95921 0.00000 0.00000 -0.00086 -0.00100 1.95820 A25 1.88084 -0.00144 0.00000 -0.00926 -0.00931 1.87153 A26 1.91112 0.00109 0.00000 0.00710 0.00690 1.91803 A27 1.90781 -0.00054 0.00000 -0.01006 -0.01001 1.89780 A28 1.93262 -0.00022 0.00000 -0.00220 -0.00205 1.93057 A29 1.86933 0.00112 0.00000 0.01583 0.01590 1.88523 A30 2.05942 0.00150 0.00000 0.01565 0.01533 2.07475 A31 1.64052 -0.00121 0.00000 0.00749 0.00738 1.64790 A32 1.23272 0.00019 0.00000 -0.01349 -0.01349 1.21923 A33 1.39742 0.00080 0.00000 -0.03078 -0.03037 1.36705 D1 0.95333 0.00013 0.00000 0.01417 0.01417 0.96750 D2 -1.16724 0.00024 0.00000 0.01578 0.01578 -1.15146 D3 3.03389 0.00012 0.00000 0.01426 0.01425 3.04814 D4 3.13020 0.00012 0.00000 0.02286 0.02286 -3.13013 D5 1.00962 0.00023 0.00000 0.02447 0.02447 1.03409 D6 -1.07243 0.00011 0.00000 0.02294 0.02294 -1.04949 D7 -1.12457 0.00033 0.00000 0.02367 0.02368 -1.10090 D8 3.03804 0.00043 0.00000 0.02528 0.02529 3.06332 D9 0.95598 0.00031 0.00000 0.02375 0.02376 0.97974 D10 -0.14818 0.00048 0.00000 -0.00970 -0.00969 -0.15787 D11 2.95893 0.00054 0.00000 0.01654 0.01652 2.97545 D12 -2.36726 0.00016 0.00000 -0.02008 -0.02007 -2.38733 D13 0.73985 0.00023 0.00000 0.00615 0.00613 0.74599 D14 1.99492 0.00045 0.00000 -0.01391 -0.01389 1.98103 D15 -1.18115 0.00052 0.00000 0.01232 0.01232 -1.16883 D16 2.99984 0.00021 0.00000 0.02893 0.02889 3.02873 D17 -1.18289 0.00011 0.00000 0.03116 0.03100 -1.15189 D18 0.84149 0.00008 0.00000 0.02150 0.02154 0.86304 D19 -0.10644 0.00014 0.00000 0.00209 0.00205 -0.10439 D20 1.99401 0.00004 0.00000 0.00432 0.00417 1.99818 D21 -2.26478 0.00001 0.00000 -0.00534 -0.00529 -2.27008 D22 2.77724 0.00062 0.00000 -0.01421 -0.01434 2.76291 D23 -1.40429 -0.00100 0.00000 -0.03336 -0.03337 -1.43766 D24 0.62331 0.00011 0.00000 -0.01593 -0.01601 0.60731 D25 -0.39851 0.00065 0.00000 0.01153 0.01157 -0.38694 D26 1.70314 -0.00098 0.00000 -0.00762 -0.00747 1.69567 D27 -2.55244 0.00014 0.00000 0.00982 0.00990 -2.54254 D28 -0.50823 -0.00065 0.00000 -0.02470 -0.02494 -0.53317 D29 1.64087 -0.00127 0.00000 -0.03162 -0.03189 1.60898 D30 -2.56151 -0.00044 0.00000 -0.01708 -0.01736 -2.57887 D31 0.75472 0.00039 0.00000 -0.01811 -0.01791 0.73681 D32 -1.43266 0.00086 0.00000 -0.01688 -0.01680 -1.44946 D33 2.78826 0.00011 0.00000 -0.03210 -0.03201 2.75625 D34 0.11736 0.00066 0.00000 0.02479 0.02480 0.14216 D35 -0.08931 -0.00042 0.00000 0.01794 0.01773 -0.07158 D36 -0.18897 0.00072 0.00000 0.03444 0.03447 -0.15450 D37 1.94473 -0.00049 0.00000 0.02165 0.02179 1.96651 D38 -2.24376 -0.00041 0.00000 0.02262 0.02291 -2.22085 D39 0.94980 -0.00030 0.00000 0.00791 0.00756 0.95736 D40 -1.21973 -0.00092 0.00000 0.00555 0.00541 -1.21432 D41 2.98469 -0.00081 0.00000 0.00938 0.00907 2.99376 D42 -0.26491 -0.00008 0.00000 -0.03078 -0.03082 -0.29573 D43 -0.37011 -0.00001 0.00000 -0.00862 -0.00841 -0.37852 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.129650 0.001800 NO RMS Displacement 0.021340 0.001200 NO Predicted change in Energy=-3.120391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040217 -0.167641 -0.114796 2 6 0 0.049167 1.030710 -1.046011 3 1 0 -0.619246 0.928455 -1.902163 4 1 0 1.069438 1.158608 -1.409306 5 1 0 -0.240068 1.931516 -0.504546 6 6 0 0.193328 -1.505205 -0.678953 7 6 0 0.308670 -1.702743 -2.124146 8 1 0 0.590443 -2.717361 -2.391666 9 1 0 -0.670305 -1.470090 -2.562398 10 1 0 1.017025 -0.980811 -2.534163 11 6 0 0.318743 -2.638903 0.247286 12 1 0 0.112337 -3.589113 -0.236833 13 1 0 1.353806 -2.647011 0.613094 14 1 0 -0.339100 -2.493437 1.101843 15 1 0 0.619575 -0.067153 0.753307 16 1 0 -1.047820 -0.253432 0.316235 17 35 0 3.476297 -0.693248 -0.734728 18 17 0 -2.840071 -2.127000 -0.587590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520262 0.000000 3 H 2.175174 1.090976 0.000000 4 H 2.160098 1.090547 1.774128 0.000000 5 H 2.144366 1.090088 1.761601 1.769401 0.000000 6 C 1.470337 2.566394 2.842397 2.897737 3.468328 7 C 2.552596 2.949828 2.798841 3.045832 4.016473 8 H 3.476053 4.018931 3.872330 4.027109 5.085571 9 H 2.843262 3.011822 2.488280 3.356543 3.998848 10 H 2.762669 2.682827 2.592702 2.417677 3.765803 11 C 2.523310 3.900173 4.269192 4.210574 4.665431 12 H 3.427044 4.690578 4.870006 4.983130 5.538339 13 H 2.936051 4.240324 4.796187 4.318993 4.975184 14 H 2.641755 4.145316 4.562004 4.650514 4.708556 15 H 1.095001 2.183625 3.094743 2.526215 2.513137 16 H 1.099278 2.169820 2.549867 3.074757 2.469847 17 Br 3.609217 3.848915 4.557005 3.110852 4.555627 18 Cl 3.449899 4.304531 3.999497 5.172494 4.820629 6 7 8 9 10 6 C 0.000000 7 C 1.463184 0.000000 8 H 2.135512 1.086468 0.000000 9 H 2.072307 1.097535 1.781662 0.000000 10 H 2.096489 1.091360 1.793847 1.757064 0.000000 11 C 1.469326 2.549547 2.654062 3.199791 3.312601 12 H 2.131831 2.675610 2.373151 3.242073 3.591577 13 H 2.078417 3.078382 3.101009 3.945366 3.576992 14 H 2.105069 3.384052 3.621988 3.818847 4.165051 15 H 2.073897 3.324388 4.112823 3.824385 3.435141 16 H 2.024298 3.145795 4.010933 3.147904 3.594083 17 Br 3.382347 3.603251 3.894949 4.597626 3.060829 18 Cl 3.097820 3.529245 3.920669 3.006540 4.469909 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 H 1.097832 1.775155 0.000000 14 H 1.088203 1.787835 1.768725 0.000000 15 H 2.638267 3.693490 2.685967 2.631993 0.000000 16 H 2.750040 3.574718 3.403696 2.477314 1.733764 17 Br 3.836674 4.466560 3.184145 4.601187 3.281327 18 Cl 3.307140 3.313234 4.393252 3.040283 4.243834 16 17 18 16 H 0.000000 17 Br 4.665361 0.000000 18 Cl 2.745782 6.478719 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698742 0.969729 0.764235 2 6 0 -0.329140 2.262063 0.053978 3 1 0 -0.982220 2.456447 -0.798037 4 1 0 0.703414 2.225881 -0.295040 5 1 0 -0.430250 3.097153 0.747299 6 6 0 -0.745841 -0.268997 -0.026481 7 6 0 -0.639812 -0.234978 -1.485422 8 1 0 -0.577444 -1.224974 -1.928627 9 1 0 -1.534064 0.276685 -1.863705 10 1 0 0.217892 0.375397 -1.773262 11 6 0 -0.891690 -1.545015 0.687261 12 1 0 -1.286457 -2.329782 0.048377 13 1 0 0.107660 -1.840642 1.032428 14 1 0 -1.523697 -1.409509 1.562698 15 1 0 -0.054759 0.773462 1.627827 16 1 0 -1.711526 1.031951 1.187095 17 35 0 2.635370 -0.192402 0.016175 18 17 0 -3.843243 -0.223225 -0.004388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5149860 0.4360586 0.4066380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.5647174321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.5339474781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.698742 0.969729 0.764235 2 C 2 1.9255 1.100 -0.329140 2.262063 0.053978 3 H 3 1.4430 1.100 -0.982220 2.456447 -0.798037 4 H 4 1.4430 1.100 0.703414 2.225881 -0.295040 5 H 5 1.4430 1.100 -0.430250 3.097153 0.747299 6 C 6 1.9255 1.100 -0.745841 -0.268997 -0.026481 7 C 7 1.9255 1.100 -0.639812 -0.234978 -1.485422 8 H 8 1.4430 1.100 -0.577444 -1.224974 -1.928627 9 H 9 1.4430 1.100 -1.534064 0.276685 -1.863705 10 H 10 1.4430 1.100 0.217892 0.375397 -1.773262 11 C 11 1.9255 1.100 -0.891690 -1.545015 0.687261 12 H 12 1.4430 1.100 -1.286457 -2.329782 0.048377 13 H 13 1.4430 1.100 0.107660 -1.840642 1.032428 14 H 14 1.4430 1.100 -1.523697 -1.409509 1.562698 15 H 15 1.4430 1.100 -0.054759 0.773462 1.627827 16 H 16 1.4430 1.100 -1.711526 1.031951 1.187095 17 Br 17 2.0945 1.100 2.635370 -0.192402 0.016175 18 Cl 18 1.9735 1.100 -3.843243 -0.223225 -0.004388 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.37D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.006045 -0.000648 -0.000705 Ang= -0.70 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 928 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 881 389. Error on total polarization charges = 0.03575 SCF Done: E(RB3LYP) = -3231.79727457 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519251 -0.000097001 -0.000942486 2 6 -0.000337344 0.000056831 0.000257167 3 1 -0.000161792 0.000090035 0.000284855 4 1 -0.000031580 -0.000097448 -0.000231789 5 1 0.000354602 0.000149343 -0.000024977 6 6 0.001080838 0.000355327 0.000218857 7 6 0.000780181 -0.001122466 -0.000555525 8 1 -0.000344077 -0.000065205 0.000233281 9 1 0.000274560 0.000367411 0.000625503 10 1 -0.000785333 0.000181932 -0.000247543 11 6 -0.003482680 0.000743205 0.000279984 12 1 0.000816403 -0.000354314 -0.000479915 13 1 0.000894560 0.001339008 -0.001570562 14 1 0.001943221 -0.000637751 0.002110597 15 1 -0.000305578 0.000177565 0.000299787 16 1 -0.000437655 -0.000477504 0.000212553 17 35 -0.000265894 -0.000820170 0.000696670 18 17 -0.000511682 0.000211200 -0.001166458 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482680 RMS 0.000836028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220617 RMS 0.000389598 Search for a saddle point. Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00453 -0.00054 0.00421 0.00452 0.00655 Eigenvalues --- 0.01594 0.01768 0.02739 0.02942 0.03208 Eigenvalues --- 0.03631 0.03884 0.03960 0.04731 0.05367 Eigenvalues --- 0.05762 0.06036 0.07154 0.07396 0.08027 Eigenvalues --- 0.08960 0.09747 0.10504 0.12034 0.12501 Eigenvalues --- 0.12976 0.15901 0.15972 0.15986 0.16536 Eigenvalues --- 0.18957 0.21879 0.24984 0.25590 0.26909 Eigenvalues --- 0.29955 0.33294 0.33700 0.33962 0.34163 Eigenvalues --- 0.34249 0.34274 0.34384 0.34468 0.34520 Eigenvalues --- 0.34811 0.34812 0.34880 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.41548 0.40385 0.33496 0.24975 0.23812 D25 D11 D27 D26 R18 1 -0.16936 0.16924 -0.16009 -0.15624 0.13795 RFO step: Lambda0=9.603887586D-07 Lambda=-1.18773841D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.05029727 RMS(Int)= 0.00390562 Iteration 2 RMS(Cart)= 0.00413729 RMS(Int)= 0.00148788 Iteration 3 RMS(Cart)= 0.00001457 RMS(Int)= 0.00148782 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87288 -0.00003 0.00000 -0.00079 -0.00079 2.87209 R2 2.77854 -0.00017 0.00000 -0.00750 -0.00750 2.77104 R3 2.06925 0.00007 0.00000 0.00146 0.00146 2.07071 R4 2.07733 0.00052 0.00000 0.00507 0.00507 2.08241 R5 2.06165 -0.00013 0.00000 -0.00065 -0.00065 2.06100 R6 2.06083 0.00003 0.00000 -0.00002 -0.00002 2.06081 R7 2.05997 0.00002 0.00000 -0.00006 -0.00006 2.05991 R8 2.76502 0.00021 0.00000 -0.00068 -0.00048 2.76454 R9 2.77662 -0.00042 0.00000 -0.01206 -0.01323 2.76339 R10 2.05313 -0.00009 0.00000 -0.00014 -0.00014 2.05298 R11 2.07404 -0.00057 0.00000 0.00108 0.00131 2.07535 R12 2.06237 -0.00013 0.00000 -0.00144 -0.00156 2.06081 R13 5.68154 -0.00042 0.00000 0.11167 0.11212 5.79366 R14 5.78413 0.00034 0.00000 0.10006 0.10051 5.88464 R15 2.05266 0.00037 0.00000 0.00235 0.00235 2.05500 R16 2.07460 -0.00003 0.00000 0.00135 0.00063 2.07523 R17 2.05641 0.00024 0.00000 -0.00423 -0.00436 2.05204 R18 6.01716 -0.00114 0.00000 0.02942 0.02950 6.04666 R19 5.74530 0.00118 0.00000 0.21708 0.21683 5.96213 A1 2.06316 0.00064 0.00000 0.00967 0.00962 2.07278 A2 1.95827 -0.00011 0.00000 0.00524 0.00516 1.96343 A3 1.93434 0.00003 0.00000 0.00218 0.00222 1.93656 A4 1.86707 -0.00018 0.00000 0.00251 0.00240 1.86947 A5 1.79778 -0.00042 0.00000 -0.01540 -0.01539 1.78239 A6 1.82204 -0.00007 0.00000 -0.00782 -0.00783 1.81421 A7 1.95065 -0.00014 0.00000 -0.00165 -0.00165 1.94900 A8 1.92998 0.00005 0.00000 -0.00162 -0.00162 1.92836 A9 1.90871 0.00023 0.00000 0.00185 0.00185 1.91057 A10 1.89944 0.00003 0.00000 0.00075 0.00075 1.90019 A11 1.88041 -0.00003 0.00000 -0.00001 -0.00001 1.88040 A12 1.89314 -0.00014 0.00000 0.00078 0.00078 1.89392 A13 2.11100 0.00062 0.00000 0.00795 0.00772 2.11872 A14 2.06416 -0.00034 0.00000 0.00408 0.00385 2.06801 A15 2.10800 -0.00027 0.00000 -0.01196 -0.01155 2.09645 A16 1.97113 0.00004 0.00000 0.00643 0.00785 1.97898 A17 1.87074 -0.00013 0.00000 -0.01782 -0.01889 1.85185 A18 1.91021 0.00005 0.00000 0.00554 0.00560 1.91581 A19 1.90813 0.00004 0.00000 -0.00359 -0.00434 1.90379 A20 1.93576 0.00024 0.00000 0.00652 0.00455 1.94031 A21 1.86367 -0.00026 0.00000 0.00178 0.00403 1.86770 A22 1.91254 0.00001 0.00000 0.02134 0.02093 1.93347 A23 1.94204 -0.00008 0.00000 -0.00448 -0.00707 1.93497 A24 1.95820 -0.00013 0.00000 -0.01139 -0.01204 1.94616 A25 1.87153 -0.00086 0.00000 -0.02241 -0.02601 1.84553 A26 1.91803 0.00100 0.00000 0.02251 0.02275 1.94077 A27 1.89780 -0.00022 0.00000 -0.01638 -0.01455 1.88325 A28 1.93057 0.00031 0.00000 0.01269 0.01331 1.94388 A29 1.88523 -0.00016 0.00000 0.01435 0.01490 1.90013 A30 2.07475 0.00106 0.00000 0.05391 0.04570 2.12045 A31 1.64790 -0.00122 0.00000 -0.08686 -0.08753 1.56037 A32 1.21923 -0.00033 0.00000 -0.04421 -0.04496 1.17427 A33 1.36705 0.00014 0.00000 -0.03139 -0.03172 1.33533 D1 0.96750 0.00008 0.00000 0.01036 0.01034 0.97785 D2 -1.15146 0.00011 0.00000 0.01166 0.01164 -1.13983 D3 3.04814 0.00010 0.00000 0.01053 0.01051 3.05865 D4 -3.13013 0.00029 0.00000 0.02740 0.02742 -3.10271 D5 1.03409 0.00031 0.00000 0.02869 0.02871 1.06280 D6 -1.04949 0.00031 0.00000 0.02756 0.02759 -1.02191 D7 -1.10090 0.00016 0.00000 0.02231 0.02231 -1.07859 D8 3.06332 0.00018 0.00000 0.02361 0.02360 3.08693 D9 0.97974 0.00018 0.00000 0.02248 0.02247 1.00222 D10 -0.15787 0.00012 0.00000 -0.01137 -0.01131 -0.16919 D11 2.97545 0.00022 0.00000 -0.00205 -0.00206 2.97339 D12 -2.38733 -0.00008 0.00000 -0.02868 -0.02865 -2.41599 D13 0.74599 0.00002 0.00000 -0.01937 -0.01940 0.72659 D14 1.98103 0.00023 0.00000 -0.01467 -0.01466 1.96637 D15 -1.16883 0.00033 0.00000 -0.00536 -0.00541 -1.17424 D16 3.02873 0.00021 0.00000 0.00079 0.00133 3.03006 D17 -1.15189 0.00020 0.00000 -0.01176 -0.01200 -1.16389 D18 0.86304 -0.00016 0.00000 -0.01642 -0.01460 0.84843 D19 -0.10439 0.00011 0.00000 -0.00884 -0.00815 -0.11253 D20 1.99818 0.00010 0.00000 -0.02138 -0.02148 1.97670 D21 -2.27008 -0.00026 0.00000 -0.02604 -0.02408 -2.29416 D22 2.76291 0.00035 0.00000 -0.11885 -0.11827 2.64464 D23 -1.43766 -0.00054 0.00000 -0.16002 -0.15845 -1.59612 D24 0.60731 -0.00068 0.00000 -0.14360 -0.14366 0.46365 D25 -0.38694 0.00045 0.00000 -0.10946 -0.10904 -0.49598 D26 1.69567 -0.00044 0.00000 -0.15063 -0.14923 1.54645 D27 -2.54254 -0.00058 0.00000 -0.13421 -0.13443 -2.67697 D28 -0.53317 -0.00036 0.00000 0.02218 0.01997 -0.51321 D29 1.60898 -0.00036 0.00000 0.01689 0.01550 1.62448 D30 -2.57887 -0.00021 0.00000 0.02373 0.02087 -2.55800 D31 0.73681 0.00029 0.00000 0.01337 0.01583 0.75264 D32 -1.44946 0.00004 0.00000 -0.00342 -0.00163 -1.45109 D33 2.75625 0.00002 0.00000 -0.00380 -0.00139 2.75486 D34 0.14216 0.00015 0.00000 -0.00632 -0.00596 0.13619 D35 -0.07158 -0.00009 0.00000 0.04403 0.04024 -0.03134 D36 -0.15450 0.00022 0.00000 0.18269 0.18412 0.02963 D37 1.96651 -0.00056 0.00000 0.14646 0.14752 2.11404 D38 -2.22085 -0.00041 0.00000 0.16066 0.16374 -2.05711 D39 0.95736 0.00020 0.00000 0.07364 0.07318 1.03054 D40 -1.21432 -0.00055 0.00000 0.06348 0.06259 -1.15173 D41 2.99376 -0.00037 0.00000 0.06730 0.06324 3.05700 D42 -0.29573 -0.00033 0.00000 -0.17836 -0.17981 -0.47554 D43 -0.37852 0.00045 0.00000 -0.03385 -0.03037 -0.40888 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.244184 0.001800 NO RMS Displacement 0.050266 0.001200 NO Predicted change in Energy=-6.562336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054155 -0.168600 -0.124962 2 6 0 0.048014 1.037277 -1.044389 3 1 0 -0.609268 0.941028 -1.909372 4 1 0 1.073320 1.165657 -1.393004 5 1 0 -0.247668 1.934661 -0.500796 6 6 0 0.196464 -1.502446 -0.680196 7 6 0 0.332528 -1.714815 -2.121219 8 1 0 0.624149 -2.728295 -2.382109 9 1 0 -0.653770 -1.502165 -2.554926 10 1 0 1.028106 -0.985321 -2.537483 11 6 0 0.308441 -2.631980 0.241760 12 1 0 -0.000289 -3.562606 -0.228553 13 1 0 1.376425 -2.714176 0.483878 14 1 0 -0.246047 -2.448135 1.157133 15 1 0 0.571805 -0.068573 0.768845 16 1 0 -1.075190 -0.272992 0.276174 17 35 0 3.522281 -0.658086 -0.701966 18 17 0 -2.883141 -2.124292 -0.544347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519843 0.000000 3 H 2.173372 1.090632 0.000000 4 H 2.158558 1.090535 1.774316 0.000000 5 H 2.145322 1.090056 1.761292 1.769862 0.000000 6 C 1.466369 2.569993 2.851428 2.897541 3.470323 7 C 2.554476 2.968926 2.825838 3.062057 4.034982 8 H 3.479489 4.037444 3.899837 4.042641 5.103192 9 H 2.835958 3.036937 2.527432 3.383811 4.024444 10 H 2.767413 2.698297 2.605059 2.436921 3.781797 11 C 2.516784 3.896851 4.270356 4.204705 4.659921 12 H 3.396014 4.671921 4.845485 4.986488 5.509561 13 H 2.982818 4.263059 4.799077 4.320610 5.021847 14 H 2.622379 4.132949 4.584955 4.615564 4.685898 15 H 1.095775 2.187482 3.096300 2.539377 2.509277 16 H 1.101962 2.173080 2.543136 3.077655 2.482380 17 Br 3.655601 3.880984 4.591807 3.130652 4.579882 18 Cl 3.464647 4.340187 4.053391 5.215128 4.839702 6 7 8 9 10 6 C 0.000000 7 C 1.462929 0.000000 8 H 2.140591 1.086392 0.000000 9 H 2.058521 1.098228 1.779420 0.000000 10 H 2.099657 1.090535 1.795907 1.759585 0.000000 11 C 1.462323 2.534845 2.644548 3.166036 3.309621 12 H 2.118243 2.665949 2.392447 3.175605 3.609869 13 H 2.053209 2.979089 2.963107 3.850324 3.498412 14 H 2.113273 3.408827 3.655403 3.852335 4.172946 15 H 2.072822 3.334642 4.123757 3.821606 3.461278 16 H 2.010796 3.131775 3.997841 3.115058 3.584401 17 Br 3.431395 3.647667 3.937996 4.646001 3.114019 18 Cl 3.144696 3.604820 4.005406 3.065871 4.535162 11 12 13 14 15 11 C 0.000000 12 H 1.087462 0.000000 13 H 1.098166 1.767126 0.000000 14 H 1.085893 1.795151 1.776645 0.000000 15 H 2.630254 3.678364 2.779899 2.545971 0.000000 16 H 2.735040 3.497388 3.465968 2.488939 1.731214 17 Br 3.887884 4.590082 3.199754 4.567365 3.349048 18 Cl 3.325944 3.237176 4.421438 3.155024 4.229315 16 17 18 16 H 0.000000 17 Br 4.716120 0.000000 18 Cl 2.714637 6.572977 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721034 0.968674 0.732846 2 6 0 -0.334846 2.261568 0.033413 3 1 0 -0.975651 2.461353 -0.826199 4 1 0 0.702018 2.219176 -0.301822 5 1 0 -0.440433 3.095559 0.727337 6 6 0 -0.754587 -0.272639 -0.047061 7 6 0 -0.632652 -0.260254 -1.504847 8 1 0 -0.563416 -1.253171 -1.940244 9 1 0 -1.537508 0.234811 -1.882011 10 1 0 0.215733 0.358718 -1.798754 11 6 0 -0.915247 -1.539691 0.665089 12 1 0 -1.408328 -2.285335 0.045849 13 1 0 0.102569 -1.894665 0.874885 14 1 0 -1.438571 -1.397712 1.605906 15 1 0 -0.110669 0.774473 1.621926 16 1 0 -1.749784 1.024192 1.123884 17 35 0 2.674879 -0.188655 0.031573 18 17 0 -3.898032 -0.216495 0.021621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5222535 0.4242743 0.3963881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.5791791633 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 537.5487784335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.721034 0.968674 0.732846 2 C 2 1.9255 1.100 -0.334846 2.261568 0.033413 3 H 3 1.4430 1.100 -0.975651 2.461353 -0.826199 4 H 4 1.4430 1.100 0.702018 2.219176 -0.301822 5 H 5 1.4430 1.100 -0.440433 3.095559 0.727337 6 C 6 1.9255 1.100 -0.754587 -0.272639 -0.047061 7 C 7 1.9255 1.100 -0.632652 -0.260254 -1.504847 8 H 8 1.4430 1.100 -0.563416 -1.253171 -1.940244 9 H 9 1.4430 1.100 -1.537508 0.234811 -1.882011 10 H 10 1.4430 1.100 0.215733 0.358718 -1.798754 11 C 11 1.9255 1.100 -0.915247 -1.539691 0.665089 12 H 12 1.4430 1.100 -1.408328 -2.285335 0.045849 13 H 13 1.4430 1.100 0.102569 -1.894665 0.874885 14 H 14 1.4430 1.100 -1.438571 -1.397712 1.605906 15 H 15 1.4430 1.100 -0.110669 0.774473 1.621926 16 H 16 1.4430 1.100 -1.749784 1.024192 1.123884 17 Br 17 2.0945 1.100 2.674879 -0.188655 0.031573 18 Cl 18 1.9735 1.100 -3.898032 -0.216495 0.021621 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.39D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002915 0.000485 0.000011 Ang= 0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7413552. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 992 22. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 828 104. Error on total polarization charges = 0.03608 SCF Done: E(RB3LYP) = -3231.79773987 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098336 0.000325821 -0.000198949 2 6 0.000021234 -0.000596467 0.000056491 3 1 -0.000183352 0.000059430 -0.000064684 4 1 0.000046491 0.000068804 -0.000270998 5 1 0.000351036 -0.000016708 0.000077320 6 6 0.001405225 0.000930273 -0.001419646 7 6 -0.000129262 0.000269098 0.000351965 8 1 -0.000072092 -0.000183844 0.000855433 9 1 0.000110408 0.000555714 -0.000259925 10 1 -0.000766795 0.000505144 -0.000601541 11 6 -0.002974375 -0.000588164 -0.000202954 12 1 0.000663803 -0.000421737 0.000343043 13 1 0.001730658 0.000807044 -0.000433052 14 1 0.001590815 -0.000783570 0.002463445 15 1 -0.000267459 0.000115411 -0.000090511 16 1 -0.000171846 -0.000322787 -0.000010445 17 35 -0.000892338 -0.000885861 0.000557784 18 17 -0.000560487 0.000162399 -0.001152775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974375 RMS 0.000805130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992014 RMS 0.000462259 Search for a saddle point. Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00457 0.00047 0.00418 0.00460 0.00655 Eigenvalues --- 0.01585 0.01750 0.02721 0.02936 0.03201 Eigenvalues --- 0.03615 0.03882 0.03959 0.04697 0.05367 Eigenvalues --- 0.05762 0.06037 0.07123 0.07395 0.07997 Eigenvalues --- 0.08934 0.09735 0.10235 0.11875 0.12392 Eigenvalues --- 0.12966 0.15899 0.15972 0.15987 0.16445 Eigenvalues --- 0.18523 0.21866 0.25002 0.25466 0.26918 Eigenvalues --- 0.29955 0.33294 0.33536 0.33867 0.34134 Eigenvalues --- 0.34249 0.34274 0.34374 0.34460 0.34510 Eigenvalues --- 0.34811 0.34812 0.34879 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.41960 -0.40593 -0.33660 -0.25164 -0.23798 D11 D25 D27 R19 D6 1 -0.16864 0.14791 0.13648 0.13560 0.13541 RFO step: Lambda0=3.009289201D-05 Lambda=-5.34785769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04741061 RMS(Int)= 0.00334182 Iteration 2 RMS(Cart)= 0.00380435 RMS(Int)= 0.00129935 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.00129928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87209 -0.00026 0.00000 -0.00244 -0.00244 2.86965 R2 2.77104 -0.00049 0.00000 -0.00578 -0.00578 2.76526 R3 2.07071 -0.00021 0.00000 0.00082 0.00082 2.07154 R4 2.08241 0.00019 0.00000 0.00160 0.00160 2.08401 R5 2.06100 0.00015 0.00000 0.00065 0.00065 2.06165 R6 2.06081 0.00014 0.00000 0.00062 0.00062 2.06143 R7 2.05991 -0.00007 0.00000 -0.00025 -0.00025 2.05966 R8 2.76454 -0.00047 0.00000 -0.00111 -0.00077 2.76377 R9 2.76339 0.00199 0.00000 0.00545 0.00473 2.76812 R10 2.05298 -0.00006 0.00000 -0.00002 -0.00002 2.05297 R11 2.07535 -0.00020 0.00000 0.00245 0.00267 2.07802 R12 2.06081 -0.00009 0.00000 0.00016 0.00013 2.06095 R13 5.79366 -0.00032 0.00000 0.04967 0.04978 5.84343 R14 5.88464 0.00004 0.00000 0.05385 0.05434 5.93898 R15 2.05500 0.00003 0.00000 0.00116 0.00116 2.05617 R16 2.07523 0.00082 0.00000 0.00508 0.00436 2.07960 R17 2.05204 0.00080 0.00000 -0.00151 -0.00133 2.05072 R18 6.04666 -0.00121 0.00000 -0.01820 -0.01822 6.02844 R19 5.96213 0.00137 0.00000 0.20143 0.20115 6.16328 A1 2.07278 -0.00070 0.00000 -0.00283 -0.00283 2.06995 A2 1.96343 0.00015 0.00000 0.00156 0.00154 1.96497 A3 1.93656 0.00034 0.00000 0.00843 0.00843 1.94499 A4 1.86947 0.00029 0.00000 -0.00416 -0.00417 1.86531 A5 1.78239 0.00009 0.00000 -0.00058 -0.00057 1.78182 A6 1.81421 -0.00012 0.00000 -0.00272 -0.00273 1.81148 A7 1.94900 0.00002 0.00000 -0.00220 -0.00220 1.94680 A8 1.92836 0.00024 0.00000 0.00245 0.00245 1.93081 A9 1.91057 -0.00008 0.00000 -0.00015 -0.00015 1.91042 A10 1.90019 -0.00012 0.00000 -0.00106 -0.00106 1.89913 A11 1.88040 0.00007 0.00000 0.00200 0.00200 1.88240 A12 1.89392 -0.00014 0.00000 -0.00104 -0.00104 1.89288 A13 2.11872 -0.00109 0.00000 -0.00507 -0.00541 2.11332 A14 2.06801 0.00054 0.00000 0.00661 0.00625 2.07426 A15 2.09645 0.00055 0.00000 -0.00153 -0.00088 2.09558 A16 1.97898 -0.00065 0.00000 -0.00679 -0.00562 1.97335 A17 1.85185 0.00045 0.00000 -0.00397 -0.00457 1.84728 A18 1.91581 0.00020 0.00000 0.00750 0.00739 1.92320 A19 1.90379 0.00014 0.00000 -0.00285 -0.00346 1.90033 A20 1.94031 0.00043 0.00000 0.00438 0.00292 1.94323 A21 1.86770 -0.00058 0.00000 0.00166 0.00330 1.87099 A22 1.93347 -0.00051 0.00000 0.00096 0.00066 1.93413 A23 1.93497 -0.00059 0.00000 -0.01484 -0.01693 1.91804 A24 1.94616 0.00013 0.00000 -0.00331 -0.00356 1.94260 A25 1.84553 -0.00049 0.00000 -0.02551 -0.02903 1.81650 A26 1.94077 0.00097 0.00000 0.02742 0.02784 1.96862 A27 1.88325 -0.00015 0.00000 -0.01582 -0.01418 1.86908 A28 1.94388 -0.00015 0.00000 0.00389 0.00410 1.94798 A29 1.90013 -0.00038 0.00000 0.01082 0.01147 1.91160 A30 2.12045 0.00005 0.00000 0.02835 0.02021 2.14066 A31 1.56037 -0.00118 0.00000 -0.10739 -0.10716 1.45321 A32 1.17427 0.00057 0.00000 -0.02845 -0.02933 1.14494 A33 1.33533 0.00072 0.00000 -0.00887 -0.00995 1.32538 D1 0.97785 0.00012 0.00000 0.00712 0.00712 0.98497 D2 -1.13983 0.00009 0.00000 0.00827 0.00827 -1.13156 D3 3.05865 0.00016 0.00000 0.00813 0.00813 3.06678 D4 -3.10271 0.00006 0.00000 -0.00002 -0.00003 -3.10274 D5 1.06280 0.00003 0.00000 0.00113 0.00112 1.06392 D6 -1.02191 0.00010 0.00000 0.00099 0.00098 -1.02092 D7 -1.07859 0.00022 0.00000 0.00301 0.00301 -1.07557 D8 3.08693 0.00020 0.00000 0.00416 0.00416 3.09109 D9 1.00222 0.00027 0.00000 0.00402 0.00403 1.00624 D10 -0.16919 -0.00009 0.00000 0.03581 0.03593 -0.13325 D11 2.97339 0.00002 0.00000 0.02667 0.02656 2.99995 D12 -2.41599 0.00000 0.00000 0.03993 0.04004 -2.37594 D13 0.72659 0.00012 0.00000 0.03079 0.03067 0.75726 D14 1.96637 0.00000 0.00000 0.04452 0.04464 2.01101 D15 -1.17424 0.00011 0.00000 0.03539 0.03526 -1.13898 D16 3.03006 -0.00004 0.00000 -0.01674 -0.01639 3.01367 D17 -1.16389 0.00006 0.00000 -0.02681 -0.02684 -1.19074 D18 0.84843 -0.00029 0.00000 -0.02332 -0.02182 0.82661 D19 -0.11253 -0.00016 0.00000 -0.00745 -0.00690 -0.11943 D20 1.97670 -0.00006 0.00000 -0.01752 -0.01735 1.95935 D21 -2.29416 -0.00041 0.00000 -0.01403 -0.01233 -2.30649 D22 2.64464 0.00030 0.00000 -0.10425 -0.10365 2.54099 D23 -1.59612 -0.00009 0.00000 -0.13979 -0.13855 -1.73467 D24 0.46365 -0.00033 0.00000 -0.12748 -0.12782 0.33583 D25 -0.49598 0.00041 0.00000 -0.11327 -0.11293 -0.60891 D26 1.54645 0.00002 0.00000 -0.14880 -0.14783 1.39862 D27 -2.67697 -0.00021 0.00000 -0.13650 -0.13710 -2.81407 D28 -0.51321 -0.00018 0.00000 0.02086 0.01897 -0.49424 D29 1.62448 -0.00061 0.00000 0.00876 0.00766 1.63214 D30 -2.55800 -0.00035 0.00000 0.01338 0.01113 -2.54687 D31 0.75264 -0.00009 0.00000 0.01204 0.01384 0.76648 D32 -1.45109 0.00028 0.00000 0.01207 0.01347 -1.43762 D33 2.75486 0.00022 0.00000 0.01203 0.01398 2.76885 D34 0.13619 0.00008 0.00000 -0.00796 -0.00800 0.12819 D35 -0.03134 0.00005 0.00000 0.03891 0.03579 0.00445 D36 0.02963 0.00043 0.00000 0.18456 0.18507 0.21469 D37 2.11404 0.00024 0.00000 0.15918 0.15956 2.27359 D38 -2.05711 -0.00024 0.00000 0.16079 0.16267 -1.89444 D39 1.03054 -0.00009 0.00000 0.06458 0.06469 1.09523 D40 -1.15173 -0.00087 0.00000 0.04544 0.04468 -1.10705 D41 3.05700 -0.00036 0.00000 0.05572 0.05238 3.10938 D42 -0.47554 -0.00002 0.00000 -0.17670 -0.17768 -0.65322 D43 -0.40888 0.00003 0.00000 -0.02960 -0.02670 -0.43559 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.230084 0.001800 NO RMS Displacement 0.047725 0.001200 NO Predicted change in Energy=-3.299051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056054 -0.163614 -0.127186 2 6 0 0.028767 1.033683 -1.057392 3 1 0 -0.644959 0.927927 -1.908943 4 1 0 1.046811 1.161046 -1.427991 5 1 0 -0.256484 1.935350 -0.515576 6 6 0 0.194196 -1.496587 -0.676586 7 6 0 0.356192 -1.702031 -2.115517 8 1 0 0.660699 -2.713485 -2.369415 9 1 0 -0.630300 -1.505305 -2.559755 10 1 0 1.047365 -0.964764 -2.525564 11 6 0 0.292003 -2.632913 0.242608 12 1 0 -0.113440 -3.538552 -0.203872 13 1 0 1.374907 -2.788085 0.362122 14 1 0 -0.154393 -2.430157 1.210731 15 1 0 0.585693 -0.057497 0.755183 16 1 0 -1.068438 -0.274463 0.295871 17 35 0 3.537988 -0.664715 -0.632471 18 17 0 -2.888547 -2.129698 -0.541781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518551 0.000000 3 H 2.170928 1.090977 0.000000 4 H 2.159428 1.090861 1.774189 0.000000 5 H 2.143983 1.089925 1.762750 1.769357 0.000000 6 C 1.463312 2.564107 2.846252 2.890428 3.465144 7 C 2.547574 2.951434 2.821640 3.024377 4.020662 8 H 3.470327 4.020199 3.895722 4.005914 5.088182 9 H 2.836774 3.022899 2.518806 3.347091 4.019516 10 H 2.758912 2.680832 2.612749 2.392433 3.761746 11 C 2.520978 3.899130 4.264581 4.213640 4.663122 12 H 3.376297 4.653391 4.810323 4.993082 5.484634 13 H 3.029014 4.293369 4.800660 4.348309 5.073719 14 H 2.633802 4.144408 4.609745 4.615462 4.695552 15 H 1.096209 2.187754 3.095663 2.542385 2.509088 16 H 1.102808 2.178629 2.546818 3.083288 2.490178 17 Br 3.663817 3.921701 4.654346 3.189392 4.601306 18 Cl 3.472808 4.334000 4.031364 5.205901 4.842836 6 7 8 9 10 6 C 0.000000 7 C 1.462523 0.000000 8 H 2.136384 1.086382 0.000000 9 H 2.055772 1.099643 1.778371 0.000000 10 H 2.104627 1.090606 1.797753 1.762927 0.000000 11 C 1.464828 2.536023 2.639146 3.158383 3.319046 12 H 2.118424 2.692164 2.443277 3.154587 3.655421 13 H 2.034935 2.890673 2.824350 3.768786 3.430818 14 H 2.134252 3.443079 3.682675 3.911318 4.189451 15 H 2.067416 3.316335 4.101586 3.816228 3.435051 16 H 2.008358 3.143614 4.005307 3.140308 3.593554 17 Br 3.445997 3.660502 3.936143 4.668580 3.142775 18 Cl 3.149970 3.631511 4.034625 3.092211 4.558933 11 12 13 14 15 11 C 0.000000 12 H 1.088077 0.000000 13 H 1.100475 1.760321 0.000000 14 H 1.085192 1.797587 1.785220 0.000000 15 H 2.642301 3.677814 2.869402 2.526810 0.000000 16 H 2.723219 3.437447 3.506083 2.513855 1.730373 17 Br 3.895637 4.666429 3.190114 4.488636 3.318183 18 Cl 3.314271 3.130538 4.407670 3.261468 4.248115 16 17 18 16 H 0.000000 17 Br 4.715217 0.000000 18 Cl 2.730633 6.592022 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720908 0.966797 0.730604 2 6 0 -0.367579 2.270039 0.035827 3 1 0 -1.037451 2.472214 -0.801208 4 1 0 0.658515 2.242771 -0.333449 5 1 0 -0.457995 3.094563 0.742877 6 6 0 -0.757794 -0.262287 -0.062665 7 6 0 -0.625914 -0.225452 -1.518764 8 1 0 -0.544058 -1.213099 -1.963825 9 1 0 -1.540884 0.257827 -1.890901 10 1 0 0.213391 0.409518 -1.804770 11 6 0 -0.919510 -1.544227 0.627407 12 1 0 -1.505464 -2.242084 0.032795 13 1 0 0.102660 -1.947757 0.685512 14 1 0 -1.323691 -1.434715 1.628550 15 1 0 -0.082567 0.766080 1.598882 16 1 0 -1.738569 0.998890 1.154305 17 35 0 2.685932 -0.190813 0.040002 18 17 0 -3.905957 -0.232644 0.039807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5135700 0.4217895 0.3939495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 536.5444236565 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 536.5140978457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.720908 0.966797 0.730604 2 C 2 1.9255 1.100 -0.367579 2.270039 0.035827 3 H 3 1.4430 1.100 -1.037451 2.472214 -0.801208 4 H 4 1.4430 1.100 0.658515 2.242771 -0.333449 5 H 5 1.4430 1.100 -0.457995 3.094563 0.742877 6 C 6 1.9255 1.100 -0.757794 -0.262287 -0.062665 7 C 7 1.9255 1.100 -0.625914 -0.225452 -1.518764 8 H 8 1.4430 1.100 -0.544058 -1.213099 -1.963825 9 H 9 1.4430 1.100 -1.540884 0.257827 -1.890901 10 H 10 1.4430 1.100 0.213391 0.409518 -1.804770 11 C 11 1.9255 1.100 -0.919510 -1.544227 0.627407 12 H 12 1.4430 1.100 -1.505464 -2.242084 0.032795 13 H 13 1.4430 1.100 0.102660 -1.947757 0.685512 14 H 14 1.4430 1.100 -1.323691 -1.434715 1.628550 15 H 15 1.4430 1.100 -0.082567 0.766080 1.598882 16 H 16 1.4430 1.100 -1.738569 0.998890 1.154305 17 Br 17 2.0945 1.100 2.685932 -0.190813 0.040002 18 Cl 18 1.9735 1.100 -3.905957 -0.232644 0.039807 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.31D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.005723 -0.000332 -0.001108 Ang= -0.67 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7508172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 919 598. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-13 for 895 864. Error on total polarization charges = 0.03618 SCF Done: E(RB3LYP) = -3231.79801521 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569360 0.000227079 0.000761217 2 6 -0.000149936 -0.000155209 0.000080526 3 1 -0.000066240 0.000292985 0.000121806 4 1 -0.000059912 0.000092432 -0.000055414 5 1 0.000298265 0.000115107 -0.000084698 6 6 0.000258793 -0.000662643 0.000384787 7 6 -0.001027966 -0.001550474 0.000357072 8 1 0.000101746 -0.000236389 0.000267481 9 1 0.000768812 0.000589506 -0.000066603 10 1 -0.000975057 0.000228352 -0.000206535 11 6 0.000509247 0.001132427 -0.002526962 12 1 0.000311097 -0.000197942 -0.000054962 13 1 0.001010519 0.000086817 0.000625865 14 1 0.001083531 0.000052755 0.001346462 15 1 -0.000172865 0.000171844 -0.000022325 16 1 0.000270427 0.000311406 -0.000139291 17 35 -0.001012765 -0.000836157 0.000443422 18 17 -0.000578336 0.000338104 -0.001231849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526962 RMS 0.000669717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410028 RMS 0.000428690 Search for a saddle point. Step number 20 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00446 0.00073 0.00415 0.00463 0.00656 Eigenvalues --- 0.01576 0.01724 0.02696 0.02916 0.03191 Eigenvalues --- 0.03597 0.03880 0.03956 0.04661 0.05368 Eigenvalues --- 0.05762 0.06037 0.07081 0.07373 0.07958 Eigenvalues --- 0.08899 0.09733 0.09881 0.11697 0.12272 Eigenvalues --- 0.12968 0.15890 0.15972 0.15986 0.16314 Eigenvalues --- 0.17987 0.21864 0.24990 0.25335 0.26897 Eigenvalues --- 0.29956 0.33299 0.33316 0.33800 0.34095 Eigenvalues --- 0.34249 0.34273 0.34355 0.34451 0.34502 Eigenvalues --- 0.34811 0.34812 0.34877 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.41780 -0.40306 -0.33412 -0.25004 -0.23529 R19 D11 D6 D9 D5 1 0.16941 -0.16635 0.13544 0.13250 0.13195 RFO step: Lambda0=2.808208089D-05 Lambda=-4.91777525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06006934 RMS(Int)= 0.00185172 Iteration 2 RMS(Cart)= 0.00195544 RMS(Int)= 0.00039090 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00039090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86965 0.00023 0.00000 -0.00014 -0.00014 2.86951 R2 2.76526 0.00129 0.00000 0.00391 0.00391 2.76917 R3 2.07154 -0.00010 0.00000 0.00152 0.00152 2.07306 R4 2.08401 -0.00033 0.00000 -0.00189 -0.00189 2.08211 R5 2.06165 -0.00009 0.00000 -0.00042 -0.00042 2.06122 R6 2.06143 -0.00003 0.00000 0.00010 0.00010 2.06153 R7 2.05966 -0.00002 0.00000 -0.00009 -0.00009 2.05957 R8 2.76377 0.00012 0.00000 0.00122 0.00150 2.76527 R9 2.76812 -0.00095 0.00000 -0.01174 -0.01192 2.75620 R10 2.05297 0.00018 0.00000 0.00047 0.00047 2.05344 R11 2.07802 -0.00087 0.00000 -0.00366 -0.00357 2.07446 R12 2.06095 -0.00042 0.00000 -0.00104 -0.00101 2.05993 R13 5.84343 -0.00078 0.00000 -0.00516 -0.00507 5.83836 R14 5.93898 0.00008 0.00000 0.06442 0.06443 6.00342 R15 2.05617 0.00007 0.00000 0.00109 0.00109 2.05726 R16 2.07960 0.00015 0.00000 0.00125 0.00101 2.08061 R17 2.05072 0.00059 0.00000 -0.00016 -0.00015 2.05057 R18 6.02844 -0.00135 0.00000 -0.06603 -0.06604 5.96241 R19 6.16328 0.00141 0.00000 0.19405 0.19395 6.35723 A1 2.06995 0.00039 0.00000 0.00459 0.00451 2.07446 A2 1.96497 -0.00023 0.00000 -0.00675 -0.00677 1.95820 A3 1.94499 -0.00027 0.00000 0.00473 0.00463 1.94961 A4 1.86531 -0.00013 0.00000 -0.01119 -0.01119 1.85412 A5 1.78182 0.00019 0.00000 0.01280 0.01273 1.79454 A6 1.81148 0.00005 0.00000 -0.00376 -0.00371 1.80777 A7 1.94680 0.00026 0.00000 -0.00036 -0.00036 1.94644 A8 1.93081 0.00008 0.00000 0.00340 0.00340 1.93421 A9 1.91042 0.00014 0.00000 0.00218 0.00218 1.91260 A10 1.89913 -0.00010 0.00000 -0.00086 -0.00086 1.89827 A11 1.88240 -0.00018 0.00000 -0.00007 -0.00007 1.88234 A12 1.89288 -0.00022 0.00000 -0.00454 -0.00454 1.88834 A13 2.11332 0.00101 0.00000 0.01461 0.01476 2.12808 A14 2.07426 -0.00015 0.00000 0.00929 0.00942 2.08369 A15 2.09558 -0.00085 0.00000 -0.02399 -0.02435 2.07122 A16 1.97335 -0.00025 0.00000 0.00003 0.00021 1.97357 A17 1.84728 0.00078 0.00000 0.00699 0.00675 1.85403 A18 1.92320 -0.00021 0.00000 -0.00188 -0.00172 1.92148 A19 1.90033 0.00024 0.00000 0.00335 0.00319 1.90351 A20 1.94323 0.00041 0.00000 0.00238 0.00198 1.94521 A21 1.87099 -0.00100 0.00000 -0.01125 -0.01080 1.86019 A22 1.93413 -0.00041 0.00000 -0.00119 -0.00120 1.93293 A23 1.91804 -0.00031 0.00000 -0.00724 -0.00806 1.90997 A24 1.94260 0.00007 0.00000 -0.00780 -0.00800 1.93460 A25 1.81650 0.00089 0.00000 0.00737 0.00630 1.82280 A26 1.96862 -0.00052 0.00000 0.00348 0.00407 1.97269 A27 1.86908 -0.00023 0.00000 -0.00812 -0.00754 1.86154 A28 1.94798 0.00027 0.00000 0.00331 0.00320 1.95118 A29 1.91160 -0.00045 0.00000 0.00150 0.00161 1.91321 A30 2.14066 -0.00093 0.00000 -0.00420 -0.00661 2.13405 A31 1.45321 -0.00020 0.00000 -0.04731 -0.04758 1.40563 A32 1.14494 0.00009 0.00000 -0.01925 -0.02020 1.12474 A33 1.32538 -0.00014 0.00000 -0.01530 -0.01567 1.30971 D1 0.98497 0.00026 0.00000 0.03810 0.03811 1.02308 D2 -1.13156 0.00016 0.00000 0.03709 0.03710 -1.09445 D3 3.06678 0.00029 0.00000 0.03921 0.03922 3.10600 D4 -3.10274 0.00021 0.00000 0.01941 0.01942 -3.08332 D5 1.06392 0.00010 0.00000 0.01841 0.01841 1.08233 D6 -1.02092 0.00024 0.00000 0.02052 0.02053 -1.00040 D7 -1.07557 -0.00006 0.00000 0.01345 0.01343 -1.06214 D8 3.09109 -0.00016 0.00000 0.01244 0.01243 3.10352 D9 1.00624 -0.00002 0.00000 0.01456 0.01455 1.02079 D10 -0.13325 -0.00006 0.00000 0.06749 0.06756 -0.06569 D11 2.99995 -0.00010 0.00000 0.05455 0.05442 3.05437 D12 -2.37594 0.00006 0.00000 0.08369 0.08377 -2.29218 D13 0.75726 0.00002 0.00000 0.07075 0.07063 0.82788 D14 2.01101 -0.00003 0.00000 0.08647 0.08662 2.09763 D15 -1.13898 -0.00007 0.00000 0.07352 0.07348 -1.06550 D16 3.01367 -0.00008 0.00000 0.01031 0.01053 3.02420 D17 -1.19074 0.00058 0.00000 0.01893 0.01896 -1.17178 D18 0.82661 -0.00027 0.00000 0.00862 0.00910 0.83572 D19 -0.11943 -0.00004 0.00000 0.02325 0.02342 -0.09601 D20 1.95935 0.00061 0.00000 0.03187 0.03185 1.99120 D21 -2.30649 -0.00023 0.00000 0.02156 0.02199 -2.28449 D22 2.54099 0.00012 0.00000 -0.04811 -0.04791 2.49308 D23 -1.73467 0.00037 0.00000 -0.05714 -0.05694 -1.79161 D24 0.33583 0.00011 0.00000 -0.04900 -0.04895 0.28688 D25 -0.60891 0.00009 0.00000 -0.06073 -0.06044 -0.66934 D26 1.39862 0.00034 0.00000 -0.06976 -0.06946 1.32916 D27 -2.81407 0.00008 0.00000 -0.06162 -0.06147 -2.87554 D28 -0.49424 -0.00023 0.00000 -0.00008 -0.00023 -0.49447 D29 1.63214 0.00005 0.00000 0.00582 0.00574 1.63788 D30 -2.54687 0.00010 0.00000 0.00402 0.00363 -2.54324 D31 0.76648 -0.00007 0.00000 -0.01656 -0.01602 0.75046 D32 -1.43762 0.00011 0.00000 -0.01694 -0.01647 -1.45409 D33 2.76885 0.00020 0.00000 -0.01541 -0.01480 2.75405 D34 0.12819 -0.00020 0.00000 -0.01115 -0.01081 0.11738 D35 0.00445 0.00038 0.00000 0.04735 0.04696 0.05140 D36 0.21469 -0.00030 0.00000 0.09868 0.09931 0.31401 D37 2.27359 0.00011 0.00000 0.08971 0.08986 2.36345 D38 -1.89444 0.00003 0.00000 0.08969 0.09011 -1.80433 D39 1.09523 -0.00026 0.00000 -0.00093 -0.00107 1.09416 D40 -1.10705 -0.00016 0.00000 0.00412 0.00387 -1.10319 D41 3.10938 0.00025 0.00000 0.01119 0.01021 3.11959 D42 -0.65322 -0.00006 0.00000 -0.10692 -0.10633 -0.75955 D43 -0.43559 0.00026 0.00000 0.00584 0.00576 -0.42983 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.236277 0.001800 NO RMS Displacement 0.060279 0.001200 NO Predicted change in Energy=-2.690775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044474 -0.157424 -0.124562 2 6 0 -0.029316 1.035726 -1.063677 3 1 0 -0.769992 0.929726 -1.857343 4 1 0 0.955204 1.160064 -1.516833 5 1 0 -0.264337 1.942330 -0.506307 6 6 0 0.202169 -1.493249 -0.674184 7 6 0 0.381587 -1.718820 -2.108835 8 1 0 0.670167 -2.739056 -2.346768 9 1 0 -0.587312 -1.501814 -2.577037 10 1 0 1.091739 -0.998561 -2.515234 11 6 0 0.299290 -2.632822 0.230920 12 1 0 -0.154333 -3.518302 -0.211030 13 1 0 1.379248 -2.834355 0.303688 14 1 0 -0.100050 -2.425794 1.218410 15 1 0 0.655366 -0.035761 0.711417 16 1 0 -1.021683 -0.273554 0.370973 17 35 0 3.550778 -0.701003 -0.525988 18 17 0 -2.902049 -2.041189 -0.603143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518478 0.000000 3 H 2.170438 1.090753 0.000000 4 H 2.161840 1.090912 1.773500 0.000000 5 H 2.145469 1.089875 1.762485 1.766461 0.000000 6 C 1.465382 2.569242 2.866316 2.883953 3.471169 7 C 2.560630 2.974680 2.898996 2.994574 4.048375 8 H 3.480479 4.047787 3.971594 3.996645 5.116246 9 H 2.848980 3.006780 2.542385 3.254072 4.031671 10 H 2.777374 2.738997 2.759919 2.382248 3.810981 11 C 2.524309 3.904128 4.265672 4.227393 4.668319 12 H 3.363784 4.634847 4.782712 4.982298 5.469716 13 H 3.062081 4.339501 4.843303 4.410157 5.116071 14 H 2.636696 4.146691 4.600934 4.631792 4.699165 15 H 1.097014 2.183537 3.092303 2.546566 2.498310 16 H 1.101806 2.181107 2.544921 3.086609 2.500667 17 Br 3.658205 4.015272 4.806333 3.344002 4.641411 18 Cl 3.455914 4.234630 3.865879 5.095218 4.778633 6 7 8 9 10 6 C 0.000000 7 C 1.463317 0.000000 8 H 2.137427 1.086633 0.000000 9 H 2.060146 1.097756 1.779057 0.000000 10 H 2.103691 1.090069 1.798729 1.753938 0.000000 11 C 1.458518 2.513290 2.606398 3.154340 3.292438 12 H 2.107711 2.669646 2.418346 3.138739 3.634714 13 H 2.034776 2.839016 2.745322 3.733845 3.376259 14 H 2.131406 3.435455 3.660855 3.936569 4.171026 15 H 2.061443 3.295674 4.081729 3.808870 3.395391 16 H 2.019362 3.194904 4.040690 3.223052 3.649984 17 Br 3.444241 3.685802 3.970745 4.687418 3.176872 18 Cl 3.153007 3.626747 4.035836 3.089529 4.549012 11 12 13 14 15 11 C 0.000000 12 H 1.088654 0.000000 13 H 1.101009 1.756300 0.000000 14 H 1.085113 1.799950 1.786607 0.000000 15 H 2.665032 3.692507 2.919310 2.557333 0.000000 16 H 2.707532 3.408726 3.510939 2.489918 1.727698 17 Br 3.857073 4.665214 3.155169 4.398452 3.218249 18 Cl 3.360694 3.144131 4.447579 3.364101 4.290106 16 17 18 16 H 0.000000 17 Br 4.679172 0.000000 18 Cl 2.758480 6.590981 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721484 0.953729 0.722092 2 6 0 -0.492667 2.276209 0.011834 3 1 0 -1.252852 2.458700 -0.748796 4 1 0 0.489805 2.297064 -0.461877 5 1 0 -0.539814 3.091462 0.733615 6 6 0 -0.745323 -0.279289 -0.069389 7 6 0 -0.636230 -0.264519 -1.528559 8 1 0 -0.553124 -1.258561 -1.959542 9 1 0 -1.552900 0.211792 -1.899924 10 1 0 0.192366 0.373719 -1.835695 11 6 0 -0.854229 -1.564649 0.611246 12 1 0 -1.476826 -2.252844 0.042101 13 1 0 0.167888 -1.973420 0.591126 14 1 0 -1.190028 -1.473571 1.639066 15 1 0 0.002340 0.786106 1.529198 16 1 0 -1.694507 0.931583 1.238533 17 35 0 2.695106 -0.164976 0.045426 18 17 0 -3.895381 -0.243928 0.062292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4994013 0.4215279 0.3934434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9071356590 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 535.8769055106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.721484 0.953729 0.722092 2 C 2 1.9255 1.100 -0.492667 2.276209 0.011834 3 H 3 1.4430 1.100 -1.252852 2.458700 -0.748796 4 H 4 1.4430 1.100 0.489805 2.297064 -0.461877 5 H 5 1.4430 1.100 -0.539814 3.091462 0.733615 6 C 6 1.9255 1.100 -0.745323 -0.279289 -0.069389 7 C 7 1.9255 1.100 -0.636230 -0.264519 -1.528559 8 H 8 1.4430 1.100 -0.553124 -1.258561 -1.959542 9 H 9 1.4430 1.100 -1.552900 0.211792 -1.899924 10 H 10 1.4430 1.100 0.192366 0.373719 -1.835695 11 C 11 1.9255 1.100 -0.854229 -1.564649 0.611246 12 H 12 1.4430 1.100 -1.476826 -2.252844 0.042101 13 H 13 1.4430 1.100 0.167888 -1.973420 0.591126 14 H 14 1.4430 1.100 -1.190028 -1.473571 1.639066 15 H 15 1.4430 1.100 0.002340 0.786106 1.529198 16 H 16 1.4430 1.100 -1.694507 0.931583 1.238533 17 Br 17 2.0945 1.100 2.695106 -0.164976 0.045426 18 Cl 18 1.9735 1.100 -3.895381 -0.243928 0.062292 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.26D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999975 0.002819 -0.001792 -0.006169 Ang= 0.80 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 965 59. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 984 965. Error on total polarization charges = 0.03615 SCF Done: E(RB3LYP) = -3231.79823898 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589883 -0.000720458 0.001030824 2 6 0.000515434 -0.000817669 -0.000359350 3 1 -0.000094710 -0.000066440 -0.000170696 4 1 -0.000033577 0.000182865 -0.000107064 5 1 0.000147544 -0.000102402 0.000118748 6 6 0.000260803 0.000160764 -0.002702896 7 6 -0.001632020 0.000691766 0.000089410 8 1 0.000271916 0.000227106 0.000325331 9 1 -0.000163220 0.000556133 -0.000193991 10 1 0.000066478 0.000675434 -0.000273027 11 6 0.000496585 -0.000248343 0.001695532 12 1 0.000011802 -0.000311072 0.000205270 13 1 0.000525290 0.000366815 0.000510259 14 1 0.000803423 -0.000516040 0.001484076 15 1 0.000429485 -0.000364013 -0.000123824 16 1 0.000644441 0.000703731 -0.000574127 17 35 -0.000861681 -0.000603169 0.000160640 18 17 0.000201891 0.000184992 -0.001115115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702896 RMS 0.000721721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653063 RMS 0.000637897 Search for a saddle point. Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00453 -0.00035 0.00405 0.00536 0.00655 Eigenvalues --- 0.01559 0.01692 0.02638 0.02869 0.03184 Eigenvalues --- 0.03588 0.03886 0.03960 0.04639 0.05374 Eigenvalues --- 0.05762 0.06037 0.07057 0.07366 0.07941 Eigenvalues --- 0.08894 0.09672 0.09744 0.11655 0.12248 Eigenvalues --- 0.12974 0.15883 0.15973 0.15989 0.16254 Eigenvalues --- 0.17708 0.21897 0.24974 0.25297 0.26912 Eigenvalues --- 0.29956 0.33165 0.33311 0.33756 0.34079 Eigenvalues --- 0.34249 0.34273 0.34346 0.34447 0.34499 Eigenvalues --- 0.34811 0.34812 0.34876 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.42636 -0.40813 -0.33548 -0.25317 -0.23493 D11 D6 R19 D5 D4 1 -0.16228 0.13953 0.13879 0.13644 0.13616 RFO step: Lambda0=6.360015171D-06 Lambda=-1.11155852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.05195369 RMS(Int)= 0.00390297 Iteration 2 RMS(Cart)= 0.00374547 RMS(Int)= 0.00126024 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00126019 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86951 -0.00032 0.00000 -0.00261 -0.00261 2.86690 R2 2.76917 -0.00114 0.00000 -0.00338 -0.00338 2.76579 R3 2.07306 0.00014 0.00000 0.00065 0.00065 2.07371 R4 2.08211 -0.00090 0.00000 -0.00397 -0.00397 2.07815 R5 2.06122 0.00019 0.00000 0.00087 0.00087 2.06209 R6 2.06153 0.00003 0.00000 0.00033 0.00033 2.06186 R7 2.05957 -0.00005 0.00000 -0.00012 -0.00012 2.05944 R8 2.76527 -0.00015 0.00000 0.00417 0.00384 2.76910 R9 2.75620 0.00265 0.00000 0.01173 0.01076 2.76696 R10 2.05344 -0.00022 0.00000 -0.00032 -0.00032 2.05312 R11 2.07446 -0.00026 0.00000 0.00219 0.00238 2.07684 R12 2.05993 0.00029 0.00000 0.00183 0.00236 2.06229 R13 5.83836 -0.00077 0.00000 -0.05220 -0.05195 5.78641 R14 6.00342 -0.00011 0.00000 -0.00420 -0.00276 6.00066 R15 2.05726 0.00017 0.00000 0.00224 0.00224 2.05950 R16 2.08061 -0.00010 0.00000 -0.00157 -0.00284 2.07777 R17 2.05057 0.00046 0.00000 -0.00095 -0.00077 2.04980 R18 5.96241 -0.00074 0.00000 -0.13356 -0.13424 5.82817 R19 6.35723 0.00098 0.00000 0.22773 0.22746 6.58469 A1 2.07446 -0.00160 0.00000 -0.01228 -0.01237 2.06210 A2 1.95820 0.00060 0.00000 -0.00182 -0.00200 1.95620 A3 1.94961 -0.00003 0.00000 0.00528 0.00532 1.95494 A4 1.85412 0.00011 0.00000 -0.00995 -0.01009 1.84402 A5 1.79454 0.00114 0.00000 0.01744 0.01749 1.81204 A6 1.80777 -0.00001 0.00000 0.00439 0.00444 1.81222 A7 1.94644 -0.00002 0.00000 0.00014 0.00014 1.94658 A8 1.93421 0.00033 0.00000 0.00377 0.00377 1.93798 A9 1.91260 -0.00027 0.00000 -0.00135 -0.00135 1.91125 A10 1.89827 -0.00012 0.00000 -0.00187 -0.00187 1.89640 A11 1.88234 0.00016 0.00000 0.00181 0.00181 1.88415 A12 1.88834 -0.00008 0.00000 -0.00265 -0.00265 1.88569 A13 2.12808 -0.00191 0.00000 -0.01442 -0.01467 2.11340 A14 2.08369 -0.00052 0.00000 -0.00589 -0.00613 2.07756 A15 2.07122 0.00243 0.00000 0.02026 0.02074 2.09197 A16 1.97357 -0.00048 0.00000 -0.00053 0.00041 1.97398 A17 1.85403 0.00072 0.00000 0.00472 0.00473 1.85876 A18 1.92148 -0.00008 0.00000 -0.00577 -0.00723 1.91425 A19 1.90351 0.00013 0.00000 0.00390 0.00326 1.90677 A20 1.94521 0.00011 0.00000 0.00226 0.00172 1.94693 A21 1.86019 -0.00037 0.00000 -0.00458 -0.00282 1.85737 A22 1.93293 -0.00075 0.00000 -0.00173 -0.00274 1.93019 A23 1.90997 -0.00044 0.00000 -0.02902 -0.03002 1.87996 A24 1.93460 -0.00031 0.00000 -0.00504 -0.00415 1.93045 A25 1.82280 0.00003 0.00000 -0.01446 -0.01881 1.80399 A26 1.97269 0.00091 0.00000 0.01487 0.01515 1.98783 A27 1.86154 0.00015 0.00000 -0.00722 -0.00633 1.85521 A28 1.95118 -0.00041 0.00000 -0.00322 -0.00349 1.94769 A29 1.91321 -0.00038 0.00000 0.01353 0.01575 1.92896 A30 2.13405 -0.00059 0.00000 -0.02913 -0.03734 2.09671 A31 1.40563 -0.00086 0.00000 -0.10733 -0.10792 1.29771 A32 1.12474 0.00128 0.00000 0.00090 -0.00064 1.12410 A33 1.30971 0.00118 0.00000 -0.00001 -0.00151 1.30820 D1 1.02308 0.00037 0.00000 0.03016 0.03014 1.05322 D2 -1.09445 0.00030 0.00000 0.02983 0.02981 -1.06465 D3 3.10600 0.00037 0.00000 0.03162 0.03160 3.13761 D4 -3.08332 -0.00030 0.00000 0.00331 0.00332 -3.08000 D5 1.08233 -0.00037 0.00000 0.00298 0.00299 1.08533 D6 -1.00040 -0.00030 0.00000 0.00477 0.00479 -0.99561 D7 -1.06214 0.00005 0.00000 0.01107 0.01107 -1.05107 D8 3.10352 -0.00002 0.00000 0.01074 0.01074 3.11426 D9 1.02079 0.00005 0.00000 0.01253 0.01254 1.03333 D10 -0.06569 -0.00013 0.00000 0.01265 0.01294 -0.05275 D11 3.05437 -0.00030 0.00000 0.01031 0.01014 3.06451 D12 -2.29218 0.00020 0.00000 0.03403 0.03419 -2.25799 D13 0.82788 0.00003 0.00000 0.03169 0.03139 0.85927 D14 2.09763 -0.00026 0.00000 0.02590 0.02614 2.12377 D15 -1.06550 -0.00043 0.00000 0.02356 0.02334 -1.04216 D16 3.02420 -0.00039 0.00000 -0.00208 -0.00249 3.02171 D17 -1.17178 -0.00003 0.00000 0.00550 0.00488 -1.16690 D18 0.83572 -0.00011 0.00000 -0.00016 0.00055 0.83627 D19 -0.09601 -0.00019 0.00000 0.00055 0.00066 -0.09535 D20 1.99120 0.00017 0.00000 0.00813 0.00803 1.99923 D21 -2.28449 0.00009 0.00000 0.00247 0.00371 -2.28079 D22 2.49308 0.00027 0.00000 -0.09804 -0.09800 2.39508 D23 -1.79161 0.00031 0.00000 -0.11649 -0.11700 -1.90861 D24 0.28688 0.00035 0.00000 -0.10133 -0.10190 0.18498 D25 -0.66934 0.00006 0.00000 -0.10072 -0.10120 -0.77055 D26 1.32916 0.00010 0.00000 -0.11917 -0.12020 1.20895 D27 -2.87554 0.00014 0.00000 -0.10401 -0.10510 -2.98064 D28 -0.49447 0.00016 0.00000 -0.02675 -0.02869 -0.52316 D29 1.63788 0.00009 0.00000 -0.02241 -0.02352 1.61435 D30 -2.54324 0.00008 0.00000 -0.02021 -0.02131 -2.56455 D31 0.75046 -0.00061 0.00000 -0.01721 -0.01689 0.73357 D32 -1.45409 -0.00000 0.00000 -0.01383 -0.01325 -1.46734 D33 2.75405 0.00000 0.00000 -0.01700 -0.01642 2.73763 D34 0.11738 0.00074 0.00000 0.04426 0.04399 0.16137 D35 0.05140 -0.00061 0.00000 0.03999 0.03844 0.08985 D36 0.31401 0.00069 0.00000 0.17892 0.17733 0.49134 D37 2.36345 0.00042 0.00000 0.16317 0.16133 2.52479 D38 -1.80433 -0.00020 0.00000 0.16263 0.16222 -1.64211 D39 1.09416 -0.00048 0.00000 0.05666 0.05665 1.15082 D40 -1.10319 -0.00046 0.00000 0.05418 0.05294 -1.05025 D41 3.11959 -0.00014 0.00000 0.05643 0.05284 -3.11076 D42 -0.75955 0.00068 0.00000 -0.16124 -0.16024 -0.91979 D43 -0.42983 -0.00091 0.00000 -0.05656 -0.05552 -0.48535 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.200325 0.001800 NO RMS Displacement 0.053568 0.001200 NO Predicted change in Energy=-5.951949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039250 -0.155239 -0.122797 2 6 0 -0.037505 1.022656 -1.078909 3 1 0 -0.807135 0.917513 -1.845303 4 1 0 0.931452 1.127560 -1.569411 5 1 0 -0.237089 1.940388 -0.526081 6 6 0 0.206160 -1.489913 -0.671005 7 6 0 0.382150 -1.695797 -2.111102 8 1 0 0.673498 -2.711449 -2.364037 9 1 0 -0.585960 -1.469291 -2.579389 10 1 0 1.092540 -0.965694 -2.502603 11 6 0 0.305913 -2.627361 0.245607 12 1 0 -0.235521 -3.486820 -0.149273 13 1 0 1.372687 -2.891011 0.208219 14 1 0 0.005957 -2.399536 1.262815 15 1 0 0.689488 -0.029544 0.687966 16 1 0 -1.000400 -0.259158 0.401365 17 35 0 3.480471 -0.729793 -0.422852 18 17 0 -2.885451 -2.101368 -0.658742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517099 0.000000 3 H 2.169670 1.091213 0.000000 4 H 2.163453 1.091089 1.772829 0.000000 5 H 2.143230 1.089810 1.763966 1.764856 0.000000 6 C 1.463596 2.557101 2.863816 2.860830 3.461855 7 C 2.550343 2.937945 2.883477 2.926860 4.014672 8 H 3.473524 4.012557 3.953571 3.928862 5.083979 9 H 2.839096 2.960075 2.506917 3.172732 3.995460 10 H 2.757038 2.693964 2.754501 2.297500 3.757641 11 C 2.523142 3.898064 4.263439 4.217229 4.664192 12 H 3.337462 4.608559 4.754094 4.967004 5.440274 13 H 3.096383 4.354553 4.844939 4.416285 5.145192 14 H 2.637960 4.146922 4.617827 4.617191 4.700443 15 H 1.097359 2.181168 3.090995 2.548174 2.492607 16 H 1.099707 2.182069 2.543506 3.088527 2.506154 17 Br 3.578908 3.984676 4.808383 3.355868 4.578294 18 Cl 3.489343 4.248160 3.852397 5.081737 4.833965 6 7 8 9 10 6 C 0.000000 7 C 1.465347 0.000000 8 H 2.139372 1.086466 0.000000 9 H 2.066352 1.099015 1.782012 0.000000 10 H 2.101245 1.091319 1.800682 1.754100 0.000000 11 C 1.464211 2.535291 2.636746 3.180749 3.306445 12 H 2.110669 2.727280 2.516485 3.177845 3.695672 13 H 2.024079 2.790869 2.671630 3.691659 3.336748 14 H 2.146428 3.466999 3.700939 3.997280 4.173121 15 H 2.052580 3.271947 4.062953 3.791470 3.349412 16 H 2.029907 3.207470 4.057476 3.243621 3.648647 17 Br 3.370531 3.658271 3.946423 4.661907 3.175410 18 Cl 3.151521 3.598757 3.993288 3.062036 4.529237 11 12 13 14 15 11 C 0.000000 12 H 1.089840 0.000000 13 H 1.099507 1.751891 0.000000 14 H 1.084707 1.798468 1.794901 0.000000 15 H 2.662980 3.675509 2.980757 2.532692 0.000000 16 H 2.709077 3.362446 3.549013 2.517155 1.729331 17 Br 3.758381 4.635154 3.084132 4.207347 3.084453 18 Cl 3.358470 3.033342 4.416661 3.484469 4.345833 16 17 18 16 H 0.000000 17 Br 4.580288 0.000000 18 Cl 2.840947 6.516274 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670550 0.956129 0.742334 2 6 0 -0.477866 2.287950 0.041822 3 1 0 -1.285774 2.490171 -0.663257 4 1 0 0.470392 2.313378 -0.497284 5 1 0 -0.467938 3.089424 0.780216 6 6 0 -0.717757 -0.255053 -0.077983 7 6 0 -0.648871 -0.181966 -1.539884 8 1 0 -0.575196 -1.157494 -2.012457 9 1 0 -1.572646 0.312475 -1.871551 10 1 0 0.173977 0.470498 -1.836851 11 6 0 -0.804774 -1.558428 0.583496 12 1 0 -1.522002 -2.200662 0.072742 13 1 0 0.186237 -2.000252 0.405720 14 1 0 -1.009169 -1.498578 1.647089 15 1 0 0.103306 0.771833 1.498229 16 1 0 -1.609500 0.923121 1.313857 17 35 0 2.649831 -0.180887 0.041732 18 17 0 -3.865699 -0.274981 0.070837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832358 0.4320692 0.4024838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.8233284331 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 539.7927453026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.670550 0.956129 0.742334 2 C 2 1.9255 1.100 -0.477866 2.287950 0.041822 3 H 3 1.4430 1.100 -1.285774 2.490171 -0.663257 4 H 4 1.4430 1.100 0.470392 2.313378 -0.497284 5 H 5 1.4430 1.100 -0.467938 3.089424 0.780216 6 C 6 1.9255 1.100 -0.717757 -0.255053 -0.077983 7 C 7 1.9255 1.100 -0.648871 -0.181966 -1.539884 8 H 8 1.4430 1.100 -0.575196 -1.157494 -2.012457 9 H 9 1.4430 1.100 -1.572646 0.312475 -1.871551 10 H 10 1.4430 1.100 0.173977 0.470498 -1.836851 11 C 11 1.9255 1.100 -0.804774 -1.558428 0.583496 12 H 12 1.4430 1.100 -1.522002 -2.200662 0.072742 13 H 13 1.4430 1.100 0.186237 -2.000252 0.405720 14 H 14 1.4430 1.100 -1.009169 -1.498578 1.647089 15 H 15 1.4430 1.100 0.103306 0.771833 1.498229 16 H 16 1.4430 1.100 -1.609500 0.923121 1.313857 17 Br 17 2.0945 1.100 2.649831 -0.180887 0.041732 18 Cl 18 1.9735 1.100 -3.865699 -0.274981 0.070837 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.19D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999931 -0.011535 -0.002174 0.000338 Ang= -1.35 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 978 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 770 540. Error on total polarization charges = 0.03595 SCF Done: E(RB3LYP) = -3231.79832857 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529561 0.000511662 0.000531644 2 6 -0.000259646 0.000974011 0.000064534 3 1 0.000020447 0.000057403 0.000127283 4 1 -0.000070101 0.000123525 0.000279932 5 1 -0.000082120 0.000175130 -0.000142798 6 6 -0.001960869 -0.001063705 0.000144453 7 6 -0.001957437 -0.000903110 0.001106543 8 1 0.000301972 0.000086349 0.000080437 9 1 0.000727794 0.000124258 0.000677852 10 1 -0.000200774 -0.000540153 -0.000048882 11 6 0.002637178 0.000131925 -0.004447477 12 1 -0.000119846 0.000188915 -0.000246042 13 1 0.000735794 -0.000792421 0.002598725 14 1 0.000479358 0.000515752 0.000801366 15 1 -0.000046386 -0.000031162 -0.000079162 16 1 0.000014922 0.000299063 -0.000326160 17 35 0.000088450 -0.000507605 -0.000149853 18 17 0.000220823 0.000650162 -0.000972396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447477 RMS 0.000982894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258747 RMS 0.000676329 Search for a saddle point. Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00457 0.00005 0.00405 0.00553 0.00658 Eigenvalues --- 0.01546 0.01713 0.02621 0.02851 0.03201 Eigenvalues --- 0.03566 0.03873 0.03995 0.04608 0.05378 Eigenvalues --- 0.05761 0.06036 0.07008 0.07347 0.07917 Eigenvalues --- 0.08874 0.09297 0.09743 0.11467 0.12217 Eigenvalues --- 0.12986 0.15859 0.15972 0.15993 0.16163 Eigenvalues --- 0.17270 0.21983 0.24953 0.25236 0.26894 Eigenvalues --- 0.29962 0.32947 0.33360 0.33707 0.34040 Eigenvalues --- 0.34250 0.34271 0.34323 0.34440 0.34496 Eigenvalues --- 0.34811 0.34812 0.34875 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.42857 -0.41094 -0.33698 -0.25595 -0.23832 D11 D25 D6 D27 D5 1 -0.16436 0.14934 0.13711 0.13479 0.13432 RFO step: Lambda0=2.266737478D-05 Lambda=-7.96270082D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.04944480 RMS(Int)= 0.00486753 Iteration 2 RMS(Cart)= 0.00458177 RMS(Int)= 0.00041105 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00041089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86690 0.00082 0.00000 0.00318 0.00318 2.87009 R2 2.76579 0.00226 0.00000 0.00708 0.00708 2.77287 R3 2.07371 -0.00009 0.00000 0.00039 0.00039 2.07410 R4 2.07815 -0.00020 0.00000 -0.00108 -0.00108 2.07706 R5 2.06209 -0.00011 0.00000 -0.00047 -0.00047 2.06162 R6 2.06186 -0.00018 0.00000 -0.00049 -0.00049 2.06137 R7 2.05944 0.00009 0.00000 0.00022 0.00022 2.05966 R8 2.76910 -0.00094 0.00000 0.00130 0.00195 2.77105 R9 2.76696 -0.00098 0.00000 -0.00975 -0.00985 2.75710 R10 2.05312 -0.00002 0.00000 -0.00035 -0.00035 2.05277 R11 2.07684 -0.00121 0.00000 -0.00506 -0.00488 2.07196 R12 2.06229 -0.00024 0.00000 -0.00240 -0.00239 2.05990 R13 5.78641 -0.00116 0.00000 -0.04103 -0.04080 5.74560 R14 6.00066 0.00057 0.00000 0.06172 0.06135 6.06201 R15 2.05950 0.00000 0.00000 0.00156 0.00156 2.06106 R16 2.07777 0.00030 0.00000 0.00269 0.00259 2.08036 R17 2.04980 0.00074 0.00000 0.00157 0.00167 2.05147 R18 5.82817 -0.00053 0.00000 -0.12527 -0.12516 5.70301 R19 6.58469 0.00063 0.00000 0.24753 0.24731 6.83200 A1 2.06210 0.00202 0.00000 0.01270 0.01270 2.07479 A2 1.95620 -0.00051 0.00000 -0.00257 -0.00258 1.95362 A3 1.95494 -0.00080 0.00000 -0.00485 -0.00486 1.95008 A4 1.84402 -0.00069 0.00000 -0.00323 -0.00323 1.84079 A5 1.81204 -0.00056 0.00000 -0.00235 -0.00234 1.80970 A6 1.81222 0.00036 0.00000 -0.00116 -0.00118 1.81104 A7 1.94658 -0.00002 0.00000 0.00062 0.00062 1.94720 A8 1.93798 -0.00005 0.00000 0.00071 0.00071 1.93869 A9 1.91125 0.00026 0.00000 0.00229 0.00229 1.91354 A10 1.89640 0.00011 0.00000 0.00092 0.00092 1.89732 A11 1.88415 -0.00016 0.00000 -0.00135 -0.00135 1.88280 A12 1.88569 -0.00015 0.00000 -0.00341 -0.00341 1.88228 A13 2.11340 0.00173 0.00000 0.01717 0.01740 2.13081 A14 2.07756 -0.00009 0.00000 0.00831 0.00853 2.08609 A15 2.09197 -0.00164 0.00000 -0.02552 -0.02597 2.06600 A16 1.97398 0.00002 0.00000 0.00035 0.00055 1.97453 A17 1.85876 0.00023 0.00000 0.00093 0.00069 1.85945 A18 1.91425 0.00006 0.00000 0.00478 0.00529 1.91954 A19 1.90677 0.00045 0.00000 0.00483 0.00458 1.91135 A20 1.94693 -0.00039 0.00000 -0.00642 -0.00682 1.94011 A21 1.85737 -0.00035 0.00000 -0.00440 -0.00424 1.85313 A22 1.93019 0.00003 0.00000 0.00466 0.00475 1.93494 A23 1.87996 0.00004 0.00000 -0.01272 -0.01287 1.86709 A24 1.93045 -0.00009 0.00000 -0.01080 -0.01189 1.91857 A25 1.80399 0.00206 0.00000 0.03368 0.03382 1.83782 A26 1.98783 -0.00142 0.00000 -0.01752 -0.01672 1.97111 A27 1.85521 -0.00029 0.00000 0.00013 0.00066 1.85587 A28 1.94769 0.00061 0.00000 0.00406 0.00386 1.95155 A29 1.92896 -0.00072 0.00000 -0.00654 -0.00691 1.92204 A30 2.09671 -0.00088 0.00000 -0.01258 -0.01379 2.08293 A31 1.29771 0.00045 0.00000 -0.05009 -0.05044 1.24726 A32 1.12410 -0.00022 0.00000 -0.01003 -0.01074 1.11336 A33 1.30820 -0.00060 0.00000 -0.02366 -0.02422 1.28399 D1 1.05322 -0.00005 0.00000 0.03377 0.03377 1.08699 D2 -1.06465 -0.00014 0.00000 0.03167 0.03167 -1.03298 D3 3.13761 -0.00009 0.00000 0.03398 0.03398 -3.11160 D4 -3.08000 0.00021 0.00000 0.03751 0.03750 -3.04249 D5 1.08533 0.00012 0.00000 0.03540 0.03540 1.12073 D6 -0.99561 0.00017 0.00000 0.03772 0.03771 -0.95789 D7 -1.05107 -0.00019 0.00000 0.03121 0.03122 -1.01984 D8 3.11426 -0.00028 0.00000 0.02911 0.02912 -3.13981 D9 1.03333 -0.00023 0.00000 0.03142 0.03143 1.06476 D10 -0.05275 0.00014 0.00000 -0.00742 -0.00752 -0.06027 D11 3.06451 -0.00005 0.00000 -0.00983 -0.00973 3.05478 D12 -2.25799 -0.00008 0.00000 -0.01055 -0.01065 -2.26864 D13 0.85927 -0.00027 0.00000 -0.01296 -0.01286 0.84641 D14 2.12377 -0.00002 0.00000 -0.00723 -0.00733 2.11644 D15 -1.04216 -0.00020 0.00000 -0.00964 -0.00954 -1.05170 D16 3.02171 0.00023 0.00000 0.05033 0.05048 3.07219 D17 -1.16690 0.00095 0.00000 0.05712 0.05694 -1.10996 D18 0.83627 0.00068 0.00000 0.05481 0.05495 0.89122 D19 -0.09535 0.00039 0.00000 0.05229 0.05220 -0.04316 D20 1.99923 0.00111 0.00000 0.05908 0.05866 2.05789 D21 -2.28079 0.00085 0.00000 0.05677 0.05666 -2.22412 D22 2.39508 -0.00046 0.00000 -0.08300 -0.08285 2.31222 D23 -1.90861 0.00023 0.00000 -0.07014 -0.06988 -1.97849 D24 0.18498 -0.00007 0.00000 -0.06554 -0.06551 0.11948 D25 -0.77055 -0.00059 0.00000 -0.08478 -0.08438 -0.85493 D26 1.20895 0.00009 0.00000 -0.07193 -0.07141 1.13754 D27 -2.98064 -0.00020 0.00000 -0.06732 -0.06704 -3.04768 D28 -0.52316 0.00005 0.00000 -0.02614 -0.02649 -0.54964 D29 1.61435 0.00046 0.00000 -0.02239 -0.02276 1.59159 D30 -2.56455 0.00004 0.00000 -0.02995 -0.03085 -2.59540 D31 0.73357 0.00040 0.00000 0.00050 0.00107 0.73464 D32 -1.46734 0.00062 0.00000 0.00116 0.00139 -1.46595 D33 2.73763 0.00051 0.00000 0.00160 0.00220 2.73983 D34 0.16137 -0.00061 0.00000 0.01894 0.01895 0.18032 D35 0.08985 0.00064 0.00000 0.03442 0.03408 0.12393 D36 0.49134 -0.00119 0.00000 0.06966 0.07105 0.56239 D37 2.52479 -0.00049 0.00000 0.07260 0.07332 2.59810 D38 -1.64211 -0.00034 0.00000 0.07387 0.07447 -1.56764 D39 1.15082 -0.00094 0.00000 -0.00764 -0.00884 1.14198 D40 -1.05025 -0.00017 0.00000 0.01792 0.01736 -1.03289 D41 -3.11076 0.00028 0.00000 0.01942 0.01857 -3.09218 D42 -0.91979 0.00107 0.00000 -0.06113 -0.05991 -0.97970 D43 -0.48535 0.00019 0.00000 -0.02176 -0.02211 -0.50746 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.228125 0.001800 NO RMS Displacement 0.050613 0.001200 NO Predicted change in Energy=-4.519840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059309 -0.146412 -0.125170 2 6 0 -0.082347 1.041405 -1.071355 3 1 0 -0.870682 0.943253 -1.819079 4 1 0 0.874048 1.153318 -1.583889 5 1 0 -0.268056 1.955403 -0.507391 6 6 0 0.214763 -1.481058 -0.669868 7 6 0 0.393285 -1.714453 -2.106504 8 1 0 0.656902 -2.741503 -2.342474 9 1 0 -0.560598 -1.462098 -2.584611 10 1 0 1.128375 -1.017209 -2.508634 11 6 0 0.348402 -2.614844 0.238615 12 1 0 -0.247740 -3.453413 -0.123285 13 1 0 1.401217 -2.926992 0.160679 14 1 0 0.108506 -2.363441 1.267084 15 1 0 0.663906 -0.008234 0.688783 16 1 0 -1.019081 -0.270244 0.395982 17 35 0 3.523180 -0.850511 -0.380822 18 17 0 -2.892764 -2.046827 -0.723594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518784 0.000000 3 H 2.171411 1.090961 0.000000 4 H 2.165252 1.090829 1.772999 0.000000 5 H 2.146460 1.089925 1.762989 1.762552 0.000000 6 C 1.467342 2.571436 2.894160 2.865314 3.474014 7 C 2.566959 2.982031 2.956963 2.954381 4.057385 8 H 3.487677 4.058648 4.023044 3.973944 5.126792 9 H 2.833932 2.964152 2.543208 3.146435 4.009955 10 H 2.801746 2.787384 2.883596 2.372977 3.845960 11 C 2.528186 3.907649 4.287228 4.218633 4.671584 12 H 3.312366 4.596693 4.753362 4.961224 5.422476 13 H 3.153803 4.412148 4.905076 4.468820 5.202938 14 H 2.623309 4.134936 4.627898 4.591481 4.684332 15 H 1.097567 2.180991 3.090252 2.560937 2.480978 16 H 1.099134 2.179672 2.530038 3.087127 2.516669 17 Br 3.659965 4.129892 4.959052 3.532789 4.718330 18 Cl 3.463836 4.190055 3.772199 5.016962 4.791001 6 7 8 9 10 6 C 0.000000 7 C 1.466379 0.000000 8 H 2.140518 1.086281 0.000000 9 H 2.065862 1.096432 1.782642 0.000000 10 H 2.104971 1.090053 1.795295 1.748236 0.000000 11 C 1.458996 2.512429 2.602543 3.182092 3.272334 12 H 2.098296 2.714416 2.499998 3.181406 3.676775 13 H 2.046511 2.761574 2.618050 3.678485 3.293470 14 H 2.131120 3.447227 3.670501 4.011942 4.136244 15 H 2.053502 3.286038 4.081583 3.785266 3.384854 16 H 2.030881 3.216046 4.051565 3.242632 3.688674 17 Br 3.380349 3.677039 3.954678 4.680595 3.207875 18 Cl 3.159067 3.580647 3.962761 3.040443 4.518411 11 12 13 14 15 11 C 0.000000 12 H 1.090667 0.000000 13 H 1.100877 1.754084 0.000000 14 H 1.085589 1.802242 1.792435 0.000000 15 H 2.663946 3.655108 3.056415 2.487952 0.000000 16 H 2.718809 3.316199 3.601600 2.532142 1.728244 17 Br 3.684533 4.589255 3.017900 4.082223 3.166849 18 Cl 3.428359 3.055325 4.471566 3.615337 4.335963 16 17 18 16 H 0.000000 17 Br 4.644595 0.000000 18 Cl 2.814319 6.535519 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731431 0.987431 0.735328 2 6 0 -0.624902 2.324122 0.022155 3 1 0 -1.463548 2.484265 -0.656979 4 1 0 0.303615 2.392629 -0.546239 5 1 0 -0.628582 3.131341 0.754494 6 6 0 -0.705964 -0.244687 -0.061119 7 6 0 -0.655754 -0.224064 -1.526492 8 1 0 -0.572883 -1.214605 -1.964633 9 1 0 -1.585476 0.249070 -1.864019 10 1 0 0.154008 0.423765 -1.862374 11 6 0 -0.697288 -1.537648 0.614785 12 1 0 -1.439699 -2.197546 0.164322 13 1 0 0.286097 -1.977431 0.387905 14 1 0 -0.830374 -1.454400 1.688964 15 1 0 0.053462 0.862945 1.492360 16 1 0 -1.664626 0.906197 1.310344 17 35 0 2.671990 -0.163107 0.036523 18 17 0 -3.861153 -0.336965 0.065270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4443843 0.4288355 0.3984888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 537.5887994315 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 537.5584769292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.731431 0.987431 0.735328 2 C 2 1.9255 1.100 -0.624902 2.324122 0.022155 3 H 3 1.4430 1.100 -1.463548 2.484265 -0.656979 4 H 4 1.4430 1.100 0.303615 2.392629 -0.546239 5 H 5 1.4430 1.100 -0.628582 3.131341 0.754494 6 C 6 1.9255 1.100 -0.705964 -0.244687 -0.061119 7 C 7 1.9255 1.100 -0.655754 -0.224064 -1.526492 8 H 8 1.4430 1.100 -0.572883 -1.214605 -1.964633 9 H 9 1.4430 1.100 -1.585476 0.249070 -1.864019 10 H 10 1.4430 1.100 0.154008 0.423765 -1.862374 11 C 11 1.9255 1.100 -0.697288 -1.537648 0.614785 12 H 12 1.4430 1.100 -1.439699 -2.197546 0.164322 13 H 13 1.4430 1.100 0.286097 -1.977431 0.387905 14 H 14 1.4430 1.100 -0.830374 -1.454400 1.688964 15 H 15 1.4430 1.100 0.053462 0.862945 1.492360 16 H 16 1.4430 1.100 -1.664626 0.906197 1.310344 17 Br 17 2.0945 1.100 2.671990 -0.163107 0.036523 18 Cl 18 1.9735 1.100 -3.861153 -0.336965 0.065270 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.22D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999924 0.008232 -0.000921 -0.009138 Ang= 1.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7498683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 835 657. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-13 for 880 863. Error on total polarization charges = 0.03599 SCF Done: E(RB3LYP) = -3231.79843297 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787232 -0.000751969 0.000033004 2 6 0.000266040 -0.000679961 -0.000519105 3 1 0.000130817 -0.000295943 -0.000197994 4 1 0.000076524 0.000035459 -0.000157391 5 1 -0.000224865 -0.000263616 0.000235616 6 6 0.001622389 0.000099823 -0.003969076 7 6 -0.003742992 0.001074829 0.000961906 8 1 0.000405634 0.000154505 0.000446311 9 1 -0.000288827 0.000368136 -0.000461133 10 1 0.000774992 0.001012577 0.000243599 11 6 0.001971684 -0.000184863 0.002199152 12 1 -0.000449555 -0.000002111 0.000044478 13 1 -0.001290865 0.000761128 0.001043688 14 1 -0.000147876 -0.001475342 0.001103015 15 1 0.000139875 -0.000235288 -0.000077923 16 1 -0.000157301 -0.000003323 0.000039494 17 35 -0.000391057 0.000115111 -0.000268244 18 17 0.000518150 0.000270848 -0.000699397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969076 RMS 0.001020344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110038 RMS 0.000820160 Search for a saddle point. Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00474 -0.00092 0.00420 0.00545 0.00660 Eigenvalues --- 0.01537 0.01782 0.02606 0.02836 0.03206 Eigenvalues --- 0.03556 0.03859 0.03994 0.04612 0.05384 Eigenvalues --- 0.05761 0.06036 0.06989 0.07348 0.07915 Eigenvalues --- 0.08876 0.09216 0.09736 0.11456 0.12277 Eigenvalues --- 0.12981 0.15848 0.15973 0.16004 0.16117 Eigenvalues --- 0.17081 0.22066 0.24966 0.25214 0.26937 Eigenvalues --- 0.29967 0.32867 0.33438 0.33672 0.34017 Eigenvalues --- 0.34250 0.34270 0.34310 0.34438 0.34495 Eigenvalues --- 0.34811 0.34812 0.34874 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.41788 -0.40241 -0.32943 -0.23864 -0.22317 R19 D11 D6 D5 D4 1 0.18017 -0.15019 0.13722 0.13536 0.13418 RFO step: Lambda0=3.312171326D-06 Lambda=-1.11909409D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.06088558 RMS(Int)= 0.00497780 Iteration 2 RMS(Cart)= 0.00456659 RMS(Int)= 0.00066650 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00066641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87009 -0.00054 0.00000 -0.00274 -0.00274 2.86734 R2 2.77287 -0.00243 0.00000 -0.00640 -0.00640 2.76648 R3 2.07410 0.00000 0.00000 0.00153 0.00153 2.07563 R4 2.07706 0.00016 0.00000 -0.00235 -0.00235 2.07472 R5 2.06162 0.00007 0.00000 0.00021 0.00021 2.06183 R6 2.06137 0.00014 0.00000 0.00061 0.00061 2.06198 R7 2.05966 -0.00006 0.00000 -0.00005 -0.00005 2.05961 R8 2.77105 -0.00171 0.00000 -0.00701 -0.00701 2.76404 R9 2.75710 0.00269 0.00000 0.01399 0.01356 2.77066 R10 2.05277 -0.00014 0.00000 -0.00077 -0.00077 2.05200 R11 2.07196 -0.00009 0.00000 -0.00072 -0.00066 2.07130 R12 2.05990 0.00081 0.00000 0.00579 0.00622 2.06612 R13 5.74560 -0.00075 0.00000 -0.08043 -0.08046 5.66514 R14 6.06201 -0.00030 0.00000 0.03181 0.03268 6.09468 R15 2.06106 0.00023 0.00000 0.00262 0.00262 2.06368 R16 2.08036 -0.00156 0.00000 -0.00961 -0.01041 2.06994 R17 2.05147 0.00031 0.00000 0.00187 0.00211 2.05358 R18 5.70301 0.00014 0.00000 -0.10424 -0.10475 5.59826 R19 6.83200 0.00057 0.00000 0.24694 0.24681 7.07881 A1 2.07479 -0.00211 0.00000 -0.01209 -0.01214 2.06265 A2 1.95362 0.00073 0.00000 0.00024 0.00011 1.95373 A3 1.95008 0.00049 0.00000 0.00486 0.00489 1.95497 A4 1.84079 0.00066 0.00000 -0.00827 -0.00836 1.83243 A5 1.80970 0.00066 0.00000 0.01397 0.01401 1.82371 A6 1.81104 -0.00022 0.00000 0.00350 0.00353 1.81456 A7 1.94720 -0.00019 0.00000 -0.00428 -0.00428 1.94293 A8 1.93869 0.00022 0.00000 0.00577 0.00577 1.94446 A9 1.91354 -0.00045 0.00000 -0.00173 -0.00173 1.91181 A10 1.89732 -0.00008 0.00000 -0.00216 -0.00215 1.89516 A11 1.88280 0.00030 0.00000 0.00264 0.00264 1.88543 A12 1.88228 0.00022 0.00000 -0.00020 -0.00020 1.88209 A13 2.13081 -0.00275 0.00000 -0.01540 -0.01547 2.11533 A14 2.08609 -0.00035 0.00000 -0.00500 -0.00506 2.08102 A15 2.06600 0.00311 0.00000 0.02059 0.02069 2.08669 A16 1.97453 -0.00070 0.00000 -0.00278 -0.00246 1.97206 A17 1.85945 0.00106 0.00000 0.01249 0.01253 1.87199 A18 1.91954 -0.00056 0.00000 -0.01238 -0.01332 1.90622 A19 1.91135 0.00021 0.00000 0.01299 0.01272 1.92407 A20 1.94011 0.00034 0.00000 0.00124 0.00114 1.94125 A21 1.85313 -0.00029 0.00000 -0.01139 -0.01061 1.84252 A22 1.93494 -0.00092 0.00000 0.00025 -0.00018 1.93477 A23 1.86709 -0.00008 0.00000 -0.01170 -0.01220 1.85489 A24 1.91857 -0.00075 0.00000 -0.01312 -0.01228 1.90628 A25 1.83782 -0.00050 0.00000 -0.00446 -0.00733 1.83048 A26 1.97111 0.00183 0.00000 0.02401 0.02457 1.99568 A27 1.85587 0.00068 0.00000 0.00190 0.00229 1.85815 A28 1.95155 -0.00088 0.00000 -0.01705 -0.01735 1.93420 A29 1.92204 -0.00042 0.00000 0.00843 0.00953 1.93157 A30 2.08293 -0.00046 0.00000 -0.04523 -0.04879 2.03414 A31 1.24726 -0.00054 0.00000 -0.06327 -0.06293 1.18433 A32 1.11336 0.00115 0.00000 -0.00247 -0.00391 1.10946 A33 1.28399 0.00117 0.00000 -0.00465 -0.00568 1.27831 D1 1.08699 -0.00018 0.00000 0.01771 0.01770 1.10469 D2 -1.03298 -0.00009 0.00000 0.01941 0.01940 -1.01358 D3 -3.11160 -0.00022 0.00000 0.01717 0.01716 -3.09444 D4 -3.04249 -0.00035 0.00000 -0.00404 -0.00404 -3.04654 D5 1.12073 -0.00027 0.00000 -0.00235 -0.00234 1.11839 D6 -0.95789 -0.00039 0.00000 -0.00459 -0.00458 -0.96247 D7 -1.01984 0.00016 0.00000 0.00361 0.00361 -1.01623 D8 -3.13981 0.00024 0.00000 0.00531 0.00532 -3.13449 D9 1.06476 0.00011 0.00000 0.00307 0.00307 1.06783 D10 -0.06027 -0.00004 0.00000 0.04393 0.04422 -0.01604 D11 3.05478 0.00017 0.00000 0.05275 0.05256 3.10734 D12 -2.26864 -0.00004 0.00000 0.06007 0.06026 -2.20838 D13 0.84641 0.00018 0.00000 0.06889 0.06859 0.91501 D14 2.11644 -0.00028 0.00000 0.05390 0.05415 2.17059 D15 -1.05170 -0.00006 0.00000 0.06273 0.06249 -0.98921 D16 3.07219 -0.00040 0.00000 0.02877 0.02858 3.10077 D17 -1.10996 0.00015 0.00000 0.05157 0.05145 -1.05850 D18 0.89122 0.00011 0.00000 0.03880 0.03906 0.93028 D19 -0.04316 -0.00056 0.00000 0.02041 0.02060 -0.02256 D20 2.05789 -0.00001 0.00000 0.04321 0.04347 2.10136 D21 -2.22412 -0.00005 0.00000 0.03044 0.03108 -2.19305 D22 2.31222 0.00019 0.00000 -0.06463 -0.06458 2.24764 D23 -1.97849 0.00038 0.00000 -0.07081 -0.07124 -2.04973 D24 0.11948 0.00057 0.00000 -0.04988 -0.05028 0.06920 D25 -0.85493 0.00031 0.00000 -0.05666 -0.05692 -0.91185 D26 1.13754 0.00050 0.00000 -0.06285 -0.06358 1.07396 D27 -3.04768 0.00069 0.00000 -0.04192 -0.04262 -3.09029 D28 -0.54964 0.00023 0.00000 -0.03425 -0.03507 -0.58472 D29 1.59159 0.00015 0.00000 -0.02244 -0.02260 1.56900 D30 -2.59540 0.00051 0.00000 -0.02052 -0.02057 -2.61597 D31 0.73464 -0.00114 0.00000 -0.04811 -0.04793 0.68671 D32 -1.46595 -0.00006 0.00000 -0.03620 -0.03579 -1.50174 D33 2.73983 -0.00032 0.00000 -0.04563 -0.04529 2.69454 D34 0.18032 0.00054 0.00000 0.03455 0.03421 0.21453 D35 0.12393 -0.00074 0.00000 0.04988 0.05016 0.17409 D36 0.56239 0.00093 0.00000 0.12191 0.12074 0.68313 D37 2.59810 0.00016 0.00000 0.10578 0.10446 2.70256 D38 -1.56764 -0.00073 0.00000 0.09114 0.09029 -1.47736 D39 1.14198 -0.00043 0.00000 -0.00388 -0.00332 1.13866 D40 -1.03289 -0.00016 0.00000 0.00844 0.00797 -1.02492 D41 -3.09218 -0.00018 0.00000 0.01131 0.00993 -3.08225 D42 -0.97970 0.00064 0.00000 -0.10339 -0.10226 -1.08197 D43 -0.50746 -0.00052 0.00000 -0.02248 -0.02292 -0.53038 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.245128 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-4.462319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035071 -0.150200 -0.122855 2 6 0 -0.125113 1.014986 -1.090601 3 1 0 -0.959233 0.891988 -1.783099 4 1 0 0.793721 1.124400 -1.668860 5 1 0 -0.281741 1.939270 -0.534684 6 6 0 0.235559 -1.481886 -0.667408 7 6 0 0.395594 -1.694164 -2.105714 8 1 0 0.631762 -2.723373 -2.358846 9 1 0 -0.542239 -1.391284 -2.585433 10 1 0 1.155914 -1.007957 -2.488379 11 6 0 0.370399 -2.617059 0.250663 12 1 0 -0.282952 -3.426971 -0.080632 13 1 0 1.397838 -2.970527 0.111891 14 1 0 0.185915 -2.374029 1.293654 15 1 0 0.740074 0.008086 0.639067 16 1 0 -0.957624 -0.273765 0.459378 17 35 0 3.475947 -0.890640 -0.251106 18 17 0 -2.886745 -1.980734 -0.812572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517333 0.000000 3 H 2.167174 1.091072 0.000000 4 H 2.168325 1.091151 1.771980 0.000000 5 H 2.143906 1.089898 1.764749 1.762664 0.000000 6 C 1.463956 2.558036 2.882286 2.847310 3.462589 7 C 2.549712 2.939572 2.937314 2.879869 4.016063 8 H 3.473549 4.019532 3.991689 3.912501 5.089430 9 H 2.803890 2.863329 2.455799 2.992250 3.919952 10 H 2.783864 2.772564 2.929344 2.312951 3.817057 11 C 2.527710 3.903367 4.268199 4.226379 4.669282 12 H 3.286405 4.558063 4.691392 4.939299 5.385417 13 H 3.172157 4.432796 4.905690 4.506047 5.229259 14 H 2.645893 4.155338 4.630836 4.624383 4.708086 15 H 1.098376 2.180401 3.088012 2.564286 2.480175 16 H 1.097892 2.180915 2.527388 3.090545 2.518432 17 Br 3.590536 4.159783 5.019521 3.642080 4.712645 18 Cl 3.458122 4.083901 3.593014 4.890901 4.714838 6 7 8 9 10 6 C 0.000000 7 C 1.462669 0.000000 8 H 2.135236 1.085874 0.000000 9 H 2.071714 1.096083 1.789995 0.000000 10 H 2.094659 1.093342 1.798378 1.743583 0.000000 11 C 1.466170 2.530787 2.624719 3.221626 3.272398 12 H 2.096787 2.750274 2.553823 3.238099 3.703945 13 H 2.043099 2.747976 2.598557 3.678786 3.266743 14 H 2.155028 3.473023 3.696157 4.067347 4.136523 15 H 2.044854 3.248099 4.057102 3.741653 3.314541 16 H 2.037863 3.229308 4.058216 3.269904 3.700723 17 Br 3.320090 3.684263 3.986335 4.673922 3.225168 18 Cl 3.165233 3.539504 3.914380 2.997865 4.483047 11 12 13 14 15 11 C 0.000000 12 H 1.092054 0.000000 13 H 1.095366 1.752273 0.000000 14 H 1.086706 1.793651 1.794751 0.000000 15 H 2.679347 3.655703 3.095594 2.531807 0.000000 16 H 2.701525 3.269481 3.597426 2.532747 1.730290 17 Br 3.588415 4.537770 2.962471 3.925689 3.014152 18 Cl 3.484877 3.067096 4.493548 3.745946 4.383660 16 17 18 16 H 0.000000 17 Br 4.532314 0.000000 18 Cl 2.872822 6.479768 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696040 0.952348 0.748712 2 6 0 -0.721286 2.297242 0.046628 3 1 0 -1.629930 2.418928 -0.544979 4 1 0 0.140821 2.419512 -0.610967 5 1 0 -0.691810 3.095896 0.787681 6 6 0 -0.668356 -0.257336 -0.075341 7 6 0 -0.685035 -0.179755 -1.535856 8 1 0 -0.620117 -1.152997 -2.013045 9 1 0 -1.615549 0.322649 -1.824182 10 1 0 0.120334 0.479658 -1.870447 11 6 0 -0.599832 -1.567796 0.578610 12 1 0 -1.388892 -2.209658 0.181144 13 1 0 0.349615 -1.999713 0.244207 14 1 0 -0.642848 -1.529696 1.663795 15 1 0 0.166375 0.857110 1.422211 16 1 0 -1.563366 0.815930 1.407879 17 35 0 2.647950 -0.142405 0.033734 18 17 0 -3.828211 -0.353039 0.082324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4628677 0.4360429 0.4052972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.8055767262 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 540.7749429197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.696040 0.952348 0.748712 2 C 2 1.9255 1.100 -0.721286 2.297242 0.046628 3 H 3 1.4430 1.100 -1.629930 2.418928 -0.544979 4 H 4 1.4430 1.100 0.140821 2.419512 -0.610967 5 H 5 1.4430 1.100 -0.691810 3.095896 0.787681 6 C 6 1.9255 1.100 -0.668356 -0.257336 -0.075341 7 C 7 1.9255 1.100 -0.685035 -0.179755 -1.535856 8 H 8 1.4430 1.100 -0.620117 -1.152997 -2.013045 9 H 9 1.4430 1.100 -1.615549 0.322649 -1.824182 10 H 10 1.4430 1.100 0.120334 0.479658 -1.870447 11 C 11 1.9255 1.100 -0.599832 -1.567796 0.578610 12 H 12 1.4430 1.100 -1.388892 -2.209658 0.181144 13 H 13 1.4430 1.100 0.349615 -1.999713 0.244207 14 H 14 1.4430 1.100 -0.642848 -1.529696 1.663795 15 H 15 1.4430 1.100 0.166375 0.857110 1.422211 16 H 16 1.4430 1.100 -1.563366 0.815930 1.407879 17 Br 17 2.0945 1.100 2.647950 -0.142405 0.033734 18 Cl 18 1.9735 1.100 -3.828211 -0.353039 0.082324 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 -0.009991 -0.003121 -0.005564 Ang= -1.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 997 21. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1123 238. Error on total polarization charges = 0.03582 SCF Done: E(RB3LYP) = -3231.79838230 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609268 0.000693112 0.000416871 2 6 -0.000218475 0.000847173 0.000228813 3 1 0.000116078 -0.000033215 -0.000112341 4 1 0.000004851 0.000107012 0.000245189 5 1 -0.000275105 0.000043621 -0.000133052 6 6 -0.001655949 -0.000473037 0.002372149 7 6 -0.001164742 -0.000304144 -0.000236297 8 1 0.000367820 0.000040321 -0.000592266 9 1 -0.000094709 -0.000520833 0.000354786 10 1 0.000363749 -0.000684195 0.000642137 11 6 0.000040276 -0.000220896 -0.002953721 12 1 -0.000257276 0.000039999 -0.000610879 13 1 0.000711398 -0.001286939 0.002076692 14 1 0.000337391 0.001071691 -0.000592624 15 1 -0.000233224 -0.000048751 -0.000226974 16 1 -0.000259225 0.000253245 0.000056760 17 35 0.000861508 0.000364428 -0.000609229 18 17 0.000746365 0.000111408 -0.000326014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953721 RMS 0.000787765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924312 RMS 0.000568640 Search for a saddle point. Step number 24 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00527 -0.00016 0.00418 0.00573 0.00661 Eigenvalues --- 0.01536 0.01822 0.02597 0.02823 0.03213 Eigenvalues --- 0.03529 0.03846 0.03999 0.04636 0.05389 Eigenvalues --- 0.05761 0.06036 0.06937 0.07343 0.07919 Eigenvalues --- 0.08854 0.09021 0.09742 0.11332 0.12327 Eigenvalues --- 0.12989 0.15818 0.15972 0.16010 0.16057 Eigenvalues --- 0.16969 0.22147 0.24982 0.25194 0.26993 Eigenvalues --- 0.29974 0.32735 0.33538 0.33625 0.33981 Eigenvalues --- 0.34250 0.34270 0.34301 0.34436 0.34494 Eigenvalues --- 0.34811 0.34812 0.34875 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.42651 -0.41131 -0.33654 -0.25846 -0.24326 D25 D11 D27 D26 R13 1 0.18313 -0.16849 0.16575 0.15460 0.14798 RFO step: Lambda0=4.923829727D-05 Lambda=-5.88717602D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04498668 RMS(Int)= 0.00538714 Iteration 2 RMS(Cart)= 0.00486034 RMS(Int)= 0.00069087 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00069075 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86734 0.00061 0.00000 -0.00043 -0.00043 2.86691 R2 2.76648 0.00192 0.00000 -0.00090 -0.00090 2.76557 R3 2.07563 -0.00033 0.00000 -0.00004 -0.00004 2.07559 R4 2.07472 0.00022 0.00000 0.00039 0.00039 2.07510 R5 2.06183 -0.00002 0.00000 0.00002 0.00002 2.06185 R6 2.06198 -0.00011 0.00000 -0.00006 -0.00006 2.06192 R7 2.05961 0.00001 0.00000 0.00001 0.00001 2.05962 R8 2.76404 0.00086 0.00000 -0.00065 -0.00048 2.76357 R9 2.77066 -0.00139 0.00000 0.00231 0.00161 2.77227 R10 2.05200 0.00018 0.00000 0.00021 0.00021 2.05222 R11 2.07130 -0.00045 0.00000 0.00086 0.00100 2.07230 R12 2.06612 -0.00013 0.00000 -0.00227 -0.00198 2.06414 R13 5.66514 -0.00084 0.00000 0.05873 0.05903 5.72417 R14 6.09468 0.00020 0.00000 -0.03764 -0.03709 6.05760 R15 2.06368 0.00032 0.00000 -0.00250 -0.00250 2.06118 R16 2.06994 0.00106 0.00000 0.00470 0.00399 2.07393 R17 2.05358 -0.00021 0.00000 -0.00010 0.00005 2.05363 R18 5.59826 0.00072 0.00000 0.11581 0.11549 5.71375 R19 7.07881 -0.00024 0.00000 -0.24848 -0.24871 6.83010 A1 2.06265 0.00140 0.00000 -0.00064 -0.00064 2.06201 A2 1.95373 -0.00039 0.00000 0.00048 0.00048 1.95421 A3 1.95497 -0.00055 0.00000 0.00024 0.00024 1.95521 A4 1.83243 -0.00035 0.00000 0.00245 0.00245 1.83488 A5 1.82371 -0.00044 0.00000 -0.00194 -0.00194 1.82177 A6 1.81456 0.00021 0.00000 -0.00063 -0.00063 1.81393 A7 1.94293 0.00005 0.00000 0.00077 0.00077 1.94370 A8 1.94446 -0.00009 0.00000 -0.00235 -0.00235 1.94211 A9 1.91181 0.00019 0.00000 -0.00044 -0.00044 1.91136 A10 1.89516 0.00002 0.00000 0.00094 0.00094 1.89610 A11 1.88543 -0.00013 0.00000 -0.00029 -0.00029 1.88514 A12 1.88209 -0.00004 0.00000 0.00147 0.00147 1.88356 A13 2.11533 0.00137 0.00000 -0.00091 -0.00095 2.11439 A14 2.08102 0.00018 0.00000 -0.00183 -0.00184 2.07918 A15 2.08669 -0.00155 0.00000 0.00254 0.00252 2.08920 A16 1.97206 0.00062 0.00000 -0.00304 -0.00238 1.96968 A17 1.87199 0.00006 0.00000 -0.00581 -0.00593 1.86606 A18 1.90622 -0.00017 0.00000 0.00779 0.00694 1.91316 A19 1.92407 -0.00019 0.00000 -0.00361 -0.00409 1.91998 A20 1.94125 -0.00068 0.00000 0.00407 0.00377 1.94502 A21 1.84252 0.00037 0.00000 0.00054 0.00159 1.84411 A22 1.93477 0.00003 0.00000 -0.00169 -0.00231 1.93245 A23 1.85489 0.00071 0.00000 0.01780 0.01719 1.87208 A24 1.90628 0.00006 0.00000 0.01047 0.01037 1.91666 A25 1.83048 0.00138 0.00000 -0.00459 -0.00652 1.82396 A26 1.99568 -0.00156 0.00000 0.00273 0.00330 1.99898 A27 1.85815 -0.00019 0.00000 -0.00080 -0.00023 1.85792 A28 1.93420 0.00080 0.00000 -0.00004 -0.00029 1.93391 A29 1.93157 -0.00041 0.00000 -0.00815 -0.00718 1.92439 A30 2.03414 -0.00006 0.00000 0.04772 0.04379 2.07794 A31 1.18433 0.00016 0.00000 0.07314 0.07253 1.25686 A32 1.10946 -0.00042 0.00000 0.01023 0.00903 1.11848 A33 1.27831 -0.00045 0.00000 0.01921 0.01826 1.29657 D1 1.10469 -0.00023 0.00000 -0.01724 -0.01724 1.08744 D2 -1.01358 -0.00023 0.00000 -0.01734 -0.01734 -1.03092 D3 -3.09444 -0.00024 0.00000 -0.01742 -0.01742 -3.11186 D4 -3.04654 0.00007 0.00000 -0.01392 -0.01392 -3.06046 D5 1.11839 0.00007 0.00000 -0.01402 -0.01402 1.10436 D6 -0.96247 0.00006 0.00000 -0.01410 -0.01410 -0.97657 D7 -1.01623 -0.00027 0.00000 -0.01425 -0.01425 -1.03048 D8 -3.13449 -0.00027 0.00000 -0.01435 -0.01435 3.13434 D9 1.06783 -0.00028 0.00000 -0.01443 -0.01443 1.05341 D10 -0.01604 0.00009 0.00000 -0.00237 -0.00231 -0.01835 D11 3.10734 -0.00010 0.00000 -0.01519 -0.01525 3.09210 D12 -2.20838 -0.00008 0.00000 -0.00464 -0.00458 -2.21296 D13 0.91501 -0.00028 0.00000 -0.01746 -0.01752 0.89749 D14 2.17059 -0.00002 0.00000 -0.00411 -0.00405 2.16654 D15 -0.98921 -0.00022 0.00000 -0.01693 -0.01699 -1.00620 D16 3.10077 0.00002 0.00000 -0.03902 -0.03932 3.06145 D17 -1.05850 0.00021 0.00000 -0.04947 -0.04996 -1.10846 D18 0.93028 0.00059 0.00000 -0.04800 -0.04777 0.88251 D19 -0.02256 0.00019 0.00000 -0.02611 -0.02626 -0.04882 D20 2.10136 0.00039 0.00000 -0.03656 -0.03690 2.06446 D21 -2.19305 0.00077 0.00000 -0.03510 -0.03472 -2.22776 D22 2.24764 -0.00020 0.00000 0.09256 0.09250 2.34014 D23 -2.04973 0.00031 0.00000 0.09400 0.09354 -1.95619 D24 0.06920 -0.00016 0.00000 0.08228 0.08205 0.15125 D25 -0.91185 -0.00036 0.00000 0.07991 0.07971 -0.83214 D26 1.07396 0.00014 0.00000 0.08136 0.08076 1.15472 D27 -3.09029 -0.00032 0.00000 0.06964 0.06926 -3.02103 D28 -0.58472 -0.00018 0.00000 0.04882 0.04736 -0.53736 D29 1.56900 0.00050 0.00000 0.03909 0.03818 1.60718 D30 -2.61597 -0.00019 0.00000 0.04233 0.04141 -2.57457 D31 0.68671 0.00056 0.00000 0.02095 0.02129 0.70800 D32 -1.50174 0.00036 0.00000 0.01635 0.01660 -1.48515 D33 2.69454 0.00073 0.00000 0.01815 0.01851 2.71305 D34 0.21453 -0.00017 0.00000 -0.04333 -0.04401 0.17053 D35 0.17409 0.00021 0.00000 -0.04283 -0.04315 0.13094 D36 0.68313 -0.00124 0.00000 -0.11360 -0.11362 0.56951 D37 2.70256 -0.00062 0.00000 -0.10420 -0.10498 2.59759 D38 -1.47736 0.00001 0.00000 -0.10935 -0.10950 -1.58686 D39 1.13866 -0.00017 0.00000 -0.02203 -0.02289 1.11577 D40 -1.02492 0.00029 0.00000 -0.03808 -0.03914 -1.06406 D41 -3.08225 0.00027 0.00000 -0.03193 -0.03418 -3.11643 D42 -1.08197 0.00098 0.00000 0.09619 0.09792 -0.98405 D43 -0.53038 -0.00029 0.00000 0.04500 0.04485 -0.48554 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.198771 0.001800 NO RMS Displacement 0.045932 0.001200 NO Predicted change in Energy=-2.636102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037721 -0.156751 -0.123633 2 6 0 -0.094573 1.013651 -1.087234 3 1 0 -0.909506 0.899451 -1.803690 4 1 0 0.841558 1.119044 -1.637771 5 1 0 -0.261922 1.935659 -0.530648 6 6 0 0.219048 -1.489580 -0.670810 7 6 0 0.393445 -1.696492 -2.107972 8 1 0 0.655178 -2.720382 -2.357999 9 1 0 -0.554623 -1.423935 -2.586971 10 1 0 1.132176 -0.990088 -2.493172 11 6 0 0.340937 -2.627170 0.247443 12 1 0 -0.243723 -3.468576 -0.126590 13 1 0 1.394791 -2.925369 0.177290 14 1 0 0.080730 -2.404464 1.278794 15 1 0 0.726250 -0.013351 0.652361 16 1 0 -0.971752 -0.269716 0.442622 17 35 0 3.490204 -0.805367 -0.329588 18 17 0 -2.888493 -1.980422 -0.737964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517103 0.000000 3 H 2.167525 1.091084 0.000000 4 H 2.166425 1.091118 1.772562 0.000000 5 H 2.143386 1.089905 1.764576 1.763590 0.000000 6 C 1.463478 2.556938 2.874808 2.850868 3.461681 7 C 2.548394 2.936826 2.920478 2.889488 4.013724 8 H 3.470549 4.014969 3.982297 3.910839 5.085175 9 H 2.817974 2.898738 2.477417 3.052384 3.949811 10 H 2.770889 2.737982 2.866045 2.294474 3.788800 11 C 2.526668 3.902129 4.267062 4.223598 4.667791 12 H 3.318227 4.586441 4.726055 4.950532 5.419349 13 H 3.131755 4.396943 4.885010 4.467414 5.184155 14 H 2.651988 4.160808 4.625811 4.636843 4.714674 15 H 1.098354 2.180522 3.088866 2.557404 2.484881 16 H 1.098098 2.181039 2.533129 3.089463 2.512924 17 Br 3.592961 4.090658 4.943362 3.525624 4.651031 18 Cl 3.439489 4.110043 3.653196 4.932507 4.719910 6 7 8 9 10 6 C 0.000000 7 C 1.462416 0.000000 8 H 2.133469 1.085987 0.000000 9 H 2.067498 1.096613 1.787966 0.000000 10 H 2.098642 1.092296 1.799921 1.744223 0.000000 11 C 1.467024 2.533160 2.625979 3.206822 3.288931 12 H 2.103987 2.733522 2.519326 3.214139 3.692792 13 H 2.040377 2.781233 2.648913 3.700765 3.308420 14 H 2.158031 3.474075 3.695410 4.038471 4.163378 15 H 2.046286 3.250102 4.049115 3.758145 3.318609 16 H 2.036124 3.225676 4.061544 3.268738 3.682979 17 Br 3.359321 3.680580 3.977324 4.673224 3.205543 18 Cl 3.146784 3.567725 3.966064 3.029101 4.497477 11 12 13 14 15 11 C 0.000000 12 H 1.090730 0.000000 13 H 1.097476 1.752754 0.000000 14 H 1.086733 1.792403 1.792040 0.000000 15 H 2.672915 3.672355 3.025308 2.554708 0.000000 16 H 2.705335 3.329675 3.566990 2.522707 1.730007 17 Br 3.683723 4.590871 3.023588 4.094937 3.038248 18 Cl 3.437808 3.095673 4.480752 3.614334 4.343817 16 17 18 16 H 0.000000 17 Br 4.559855 0.000000 18 Cl 2.827401 6.498869 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698332 0.932177 0.742907 2 6 0 -0.639716 2.277158 0.043485 3 1 0 -1.513303 2.433536 -0.591225 4 1 0 0.257823 2.365228 -0.570687 5 1 0 -0.616622 3.073547 0.787207 6 6 0 -0.698002 -0.275985 -0.082993 7 6 0 -0.665789 -0.194291 -1.542771 8 1 0 -0.589422 -1.167731 -2.018113 9 1 0 -1.591355 0.304119 -1.854983 10 1 0 0.145214 0.467350 -1.855206 11 6 0 -0.690738 -1.588688 0.571925 12 1 0 -1.427828 -2.240691 0.101518 13 1 0 0.294170 -2.009709 0.332861 14 1 0 -0.835016 -1.556628 1.648561 15 1 0 0.134141 0.798488 1.446822 16 1 0 -1.593842 0.833143 1.370661 17 35 0 2.656506 -0.145318 0.040460 18 17 0 -3.840366 -0.300985 0.081833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832234 0.4333630 0.4036073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.0248298867 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 539.9942387920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.698332 0.932177 0.742907 2 C 2 1.9255 1.100 -0.639716 2.277158 0.043485 3 H 3 1.4430 1.100 -1.513303 2.433536 -0.591225 4 H 4 1.4430 1.100 0.257823 2.365228 -0.570687 5 H 5 1.4430 1.100 -0.616622 3.073547 0.787207 6 C 6 1.9255 1.100 -0.698002 -0.275985 -0.082993 7 C 7 1.9255 1.100 -0.665789 -0.194291 -1.542771 8 H 8 1.4430 1.100 -0.589422 -1.167731 -2.018113 9 H 9 1.4430 1.100 -1.591355 0.304119 -1.854983 10 H 10 1.4430 1.100 0.145214 0.467350 -1.855206 11 C 11 1.9255 1.100 -0.690738 -1.588688 0.571925 12 H 12 1.4430 1.100 -1.427828 -2.240691 0.101518 13 H 13 1.4430 1.100 0.294170 -2.009709 0.332861 14 H 14 1.4430 1.100 -0.835016 -1.556628 1.648561 15 H 15 1.4430 1.100 0.134141 0.798488 1.446822 16 H 16 1.4430 1.100 -1.593842 0.833143 1.370661 17 Br 17 2.0945 1.100 2.656506 -0.145318 0.040460 18 Cl 18 1.9735 1.100 -3.840366 -0.300985 0.081833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.14D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 0.000193 0.002017 0.005299 Ang= 0.65 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7536675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 803 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1162 213. Error on total polarization charges = 0.03587 SCF Done: E(RB3LYP) = -3231.79851998 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166262 0.000707228 0.000748922 2 6 -0.000122556 0.000879388 0.000277749 3 1 0.000060311 0.000002416 -0.000070138 4 1 -0.000062635 0.000195480 0.000240019 5 1 -0.000193910 0.000086447 -0.000189084 6 6 -0.001796633 -0.000615077 0.003024494 7 6 -0.001231400 -0.001179407 0.000126244 8 1 0.000267594 0.000095145 -0.000759034 9 1 -0.000279124 -0.000443043 0.000288178 10 1 0.000454350 -0.000565641 0.000662395 11 6 0.000231810 -0.000236124 -0.003195049 12 1 0.000032338 -0.000199490 -0.000673229 13 1 0.000734522 -0.000691049 0.001525143 14 1 0.000496947 0.001686158 -0.000663573 15 1 -0.000020237 -0.000068727 -0.000226316 16 1 -0.000062872 0.000364338 -0.000063099 17 35 0.000476658 -0.000077302 -0.000361144 18 17 0.000848576 0.000059260 -0.000692479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195049 RMS 0.000852543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285996 RMS 0.000677291 Search for a saddle point. Step number 25 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01018 0.00096 0.00320 0.00618 0.00724 Eigenvalues --- 0.01513 0.01903 0.02534 0.02774 0.03241 Eigenvalues --- 0.03561 0.03912 0.04009 0.04757 0.05394 Eigenvalues --- 0.05761 0.06037 0.06991 0.07370 0.07962 Eigenvalues --- 0.08872 0.09626 0.09746 0.11469 0.12419 Eigenvalues --- 0.12988 0.15913 0.15973 0.16013 0.16702 Eigenvalues --- 0.17158 0.22311 0.25056 0.25261 0.27285 Eigenvalues --- 0.29995 0.32886 0.33671 0.33795 0.34021 Eigenvalues --- 0.34250 0.34275 0.34317 0.34441 0.34496 Eigenvalues --- 0.34812 0.34813 0.34883 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.43538 -0.41635 -0.34133 -0.29684 -0.27780 R13 D11 D6 D5 D9 1 0.21560 -0.20279 0.13988 0.13690 0.13659 RFO step: Lambda0=1.027181936D-04 Lambda=-3.66036735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02872551 RMS(Int)= 0.00045006 Iteration 2 RMS(Cart)= 0.00046409 RMS(Int)= 0.00008458 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86691 0.00074 0.00000 0.00184 0.00184 2.86875 R2 2.76557 0.00229 0.00000 0.00344 0.00344 2.76901 R3 2.07559 -0.00018 0.00000 -0.00168 -0.00168 2.07391 R4 2.07510 -0.00002 0.00000 0.00235 0.00235 2.07746 R5 2.06185 -0.00000 0.00000 -0.00009 -0.00009 2.06176 R6 2.06192 -0.00016 0.00000 -0.00025 -0.00025 2.06166 R7 2.05962 0.00001 0.00000 -0.00000 -0.00000 2.05962 R8 2.76357 0.00108 0.00000 0.00155 0.00154 2.76511 R9 2.77227 -0.00219 0.00000 -0.00580 -0.00580 2.76647 R10 2.05222 0.00015 0.00000 0.00025 0.00025 2.05247 R11 2.07230 -0.00037 0.00000 0.00050 0.00050 2.07280 R12 2.06414 0.00001 0.00000 -0.00162 -0.00163 2.06251 R13 5.72417 -0.00123 0.00000 -0.01226 -0.01229 5.71188 R14 6.05760 0.00020 0.00000 -0.02496 -0.02492 6.03268 R15 2.06118 0.00037 0.00000 0.00018 0.00018 2.06136 R16 2.07393 0.00079 0.00000 0.00198 0.00195 2.07587 R17 2.05363 -0.00028 0.00000 -0.00196 -0.00194 2.05168 R18 5.71375 0.00007 0.00000 -0.00341 -0.00340 5.71035 R19 6.83010 -0.00004 0.00000 -0.04981 -0.04981 6.78029 A1 2.06201 0.00167 0.00000 0.00543 0.00539 2.06740 A2 1.95421 -0.00043 0.00000 0.00176 0.00170 1.95591 A3 1.95521 -0.00069 0.00000 -0.00442 -0.00442 1.95080 A4 1.83488 -0.00056 0.00000 0.00812 0.00807 1.84295 A5 1.82177 -0.00040 0.00000 -0.01115 -0.01114 1.81063 A6 1.81393 0.00029 0.00000 -0.00050 -0.00047 1.81346 A7 1.94370 0.00002 0.00000 0.00180 0.00180 1.94550 A8 1.94211 0.00004 0.00000 -0.00213 -0.00213 1.93998 A9 1.91136 0.00025 0.00000 0.00069 0.00069 1.91206 A10 1.89610 -0.00000 0.00000 0.00033 0.00033 1.89643 A11 1.88514 -0.00016 0.00000 -0.00141 -0.00141 1.88373 A12 1.88356 -0.00016 0.00000 0.00070 0.00070 1.88426 A13 2.11439 0.00193 0.00000 0.00539 0.00534 2.11973 A14 2.07918 0.00010 0.00000 0.00085 0.00080 2.07998 A15 2.08920 -0.00204 0.00000 -0.00567 -0.00577 2.08343 A16 1.96968 0.00080 0.00000 0.00269 0.00269 1.97237 A17 1.86606 0.00034 0.00000 0.00057 0.00048 1.86654 A18 1.91316 -0.00041 0.00000 -0.00181 -0.00174 1.91141 A19 1.91998 -0.00037 0.00000 -0.00384 -0.00379 1.91619 A20 1.94502 -0.00063 0.00000 -0.00173 -0.00180 1.94322 A21 1.84411 0.00028 0.00000 0.00430 0.00436 1.84847 A22 1.93245 -0.00014 0.00000 0.00402 0.00394 1.93640 A23 1.87208 0.00076 0.00000 0.00083 0.00070 1.87278 A24 1.91666 0.00032 0.00000 0.00458 0.00464 1.92130 A25 1.82396 0.00140 0.00000 0.01375 0.01343 1.83740 A26 1.99898 -0.00204 0.00000 -0.02483 -0.02473 1.97426 A27 1.85792 -0.00041 0.00000 -0.00004 -0.00001 1.85792 A28 1.93391 0.00104 0.00000 0.00972 0.00965 1.94356 A29 1.92439 -0.00021 0.00000 -0.00152 -0.00142 1.92297 A30 2.07794 -0.00008 0.00000 -0.00188 -0.00230 2.07563 A31 1.25686 0.00019 0.00000 0.01829 0.01826 1.27512 A32 1.11848 -0.00064 0.00000 0.01068 0.01064 1.12912 A33 1.29657 -0.00059 0.00000 -0.00258 -0.00275 1.29382 D1 1.08744 -0.00010 0.00000 -0.01181 -0.01181 1.07563 D2 -1.03092 -0.00014 0.00000 -0.01200 -0.01200 -1.04292 D3 -3.11186 -0.00013 0.00000 -0.01198 -0.01199 -3.12384 D4 -3.06046 0.00009 0.00000 0.00553 0.00554 -3.05492 D5 1.10436 0.00005 0.00000 0.00534 0.00535 1.10971 D6 -0.97657 0.00006 0.00000 0.00536 0.00536 -0.97121 D7 -1.03048 -0.00028 0.00000 0.00318 0.00318 -1.02730 D8 3.13434 -0.00031 0.00000 0.00299 0.00299 3.13733 D9 1.05341 -0.00031 0.00000 0.00300 0.00300 1.05641 D10 -0.01835 0.00017 0.00000 -0.04319 -0.04319 -0.06154 D11 3.09210 -0.00013 0.00000 -0.02224 -0.02220 3.06990 D12 -2.21296 0.00004 0.00000 -0.05638 -0.05644 -2.26939 D13 0.89749 -0.00027 0.00000 -0.03544 -0.03545 0.86204 D14 2.16654 0.00007 0.00000 -0.05462 -0.05463 2.11191 D15 -1.00620 -0.00023 0.00000 -0.03367 -0.03364 -1.03984 D16 3.06145 -0.00003 0.00000 0.01226 0.01234 3.07378 D17 -1.10846 0.00022 0.00000 0.00950 0.00957 -1.09888 D18 0.88251 0.00052 0.00000 0.01394 0.01406 0.89657 D19 -0.04882 0.00023 0.00000 -0.00892 -0.00881 -0.05763 D20 2.06446 0.00049 0.00000 -0.01168 -0.01158 2.05288 D21 -2.22776 0.00079 0.00000 -0.00723 -0.00709 -2.23485 D22 2.34014 0.00001 0.00000 0.00600 0.00611 2.34625 D23 -1.95619 0.00039 0.00000 0.01496 0.01515 -1.94104 D24 0.15125 -0.00008 0.00000 0.00828 0.00832 0.15956 D25 -0.83214 -0.00022 0.00000 0.02684 0.02686 -0.80528 D26 1.15472 0.00016 0.00000 0.03580 0.03590 1.19061 D27 -3.02103 -0.00030 0.00000 0.02911 0.02906 -2.99197 D28 -0.53736 -0.00042 0.00000 -0.02343 -0.02331 -0.56067 D29 1.60718 0.00055 0.00000 -0.02209 -0.02200 1.58517 D30 -2.57457 -0.00024 0.00000 -0.02370 -0.02365 -2.59821 D31 0.70800 0.00058 0.00000 -0.00172 -0.00162 0.70638 D32 -1.48515 0.00030 0.00000 -0.00261 -0.00251 -1.48766 D33 2.71305 0.00093 0.00000 0.00033 0.00039 2.71344 D34 0.17053 -0.00011 0.00000 0.02171 0.02171 0.19223 D35 0.13094 0.00028 0.00000 -0.00507 -0.00522 0.12571 D36 0.56951 -0.00123 0.00000 -0.04627 -0.04634 0.52317 D37 2.59759 -0.00040 0.00000 -0.03484 -0.03486 2.56273 D38 -1.58686 0.00048 0.00000 -0.02403 -0.02404 -1.61090 D39 1.11577 0.00006 0.00000 0.01258 0.01274 1.12850 D40 -1.06406 0.00037 0.00000 0.01783 0.01792 -1.04613 D41 -3.11643 0.00037 0.00000 0.01285 0.01285 -3.10357 D42 -0.98405 0.00065 0.00000 0.04077 0.04065 -0.94339 D43 -0.48554 -0.00040 0.00000 -0.01930 -0.01940 -0.50494 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.111847 0.001800 NO RMS Displacement 0.028658 0.001200 NO Predicted change in Energy=-1.347138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041036 -0.153212 -0.123093 2 6 0 -0.071252 1.027251 -1.077111 3 1 0 -0.861396 0.918858 -1.821612 4 1 0 0.882661 1.139874 -1.594427 5 1 0 -0.260532 1.943419 -0.517914 6 6 0 0.223642 -1.486479 -0.670312 7 6 0 0.380010 -1.704120 -2.108795 8 1 0 0.637992 -2.729437 -2.357454 9 1 0 -0.574746 -1.437135 -2.578157 10 1 0 1.115291 -1.002093 -2.505973 11 6 0 0.346409 -2.622186 0.245253 12 1 0 -0.226947 -3.470413 -0.131139 13 1 0 1.403682 -2.916961 0.200578 14 1 0 0.068320 -2.378721 1.266108 15 1 0 0.691665 -0.013979 0.682010 16 1 0 -0.996498 -0.273523 0.407164 17 35 0 3.486502 -0.805392 -0.377643 18 17 0 -2.891762 -2.039609 -0.733016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518076 0.000000 3 H 2.169628 1.091034 0.000000 4 H 2.165667 1.090986 1.772624 0.000000 5 H 2.144743 1.089905 1.763629 1.763932 0.000000 6 C 1.465299 2.563452 2.878965 2.861123 3.467253 7 C 2.554527 2.954386 2.916089 2.933520 4.030600 8 H 3.477123 4.031750 3.980621 3.951410 5.101650 9 H 2.821461 2.929136 2.491030 3.119733 3.971331 10 H 2.781332 2.750958 2.840017 2.339457 3.810684 11 C 2.526187 3.904033 4.274308 4.221976 4.668570 12 H 3.322416 4.598705 4.746148 4.962579 5.427734 13 H 3.135328 4.400537 4.892171 4.466701 5.187401 14 H 2.625781 4.136520 4.612202 4.607203 4.687405 15 H 1.097464 2.181905 3.090356 2.559301 2.485539 16 H 1.099343 2.179717 2.531297 3.087928 2.512418 17 Br 3.596340 4.062690 4.895130 3.470535 4.649291 18 Cl 3.472338 4.180826 3.749661 5.009732 4.778509 6 7 8 9 10 6 C 0.000000 7 C 1.463234 0.000000 8 H 2.136137 1.086122 0.000000 9 H 2.068751 1.096878 1.785914 0.000000 10 H 2.097455 1.091435 1.798218 1.746624 0.000000 11 C 1.463954 2.526958 2.621184 3.197579 3.284071 12 H 2.104694 2.720167 2.500728 3.200481 3.678864 13 H 2.048712 2.802159 2.676747 3.718257 3.327959 14 H 2.137742 3.455750 3.684797 4.009799 4.149680 15 H 2.053308 3.277545 4.076142 3.775958 3.364382 16 H 2.030015 3.204908 4.043042 3.231720 3.671081 17 Br 3.346011 3.668092 3.966814 4.662092 3.192355 18 Cl 3.164748 3.565082 3.946368 3.022595 4.502920 11 12 13 14 15 11 C 0.000000 12 H 1.090824 0.000000 13 H 1.098506 1.753652 0.000000 14 H 1.085704 1.797575 1.791158 0.000000 15 H 2.666965 3.667696 3.027548 2.514305 0.000000 16 H 2.710319 3.331980 3.576494 2.510673 1.729970 17 Br 3.680887 4.577424 3.021788 4.106245 3.091976 18 Cl 3.432514 3.083941 4.482430 3.587976 4.352748 16 17 18 16 H 0.000000 17 Br 4.582150 0.000000 18 Cl 2.830388 6.506292 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691704 0.958894 0.745041 2 6 0 -0.582908 2.298082 0.038434 3 1 0 -1.426062 2.464608 -0.633665 4 1 0 0.341171 2.365359 -0.537588 5 1 0 -0.578284 3.100410 0.776093 6 6 0 -0.691947 -0.260882 -0.066901 7 6 0 -0.667148 -0.204898 -1.528854 8 1 0 -0.602763 -1.186042 -1.990233 9 1 0 -1.591082 0.294407 -1.845368 10 1 0 0.149287 0.441768 -1.855176 11 6 0 -0.704614 -1.563189 0.601676 12 1 0 -1.436092 -2.219881 0.128819 13 1 0 0.282506 -2.001282 0.400720 14 1 0 -0.871522 -1.491215 1.672057 15 1 0 0.104054 0.818763 1.487712 16 1 0 -1.617777 0.881804 1.332408 17 35 0 2.651049 -0.160974 0.034009 18 17 0 -3.853542 -0.306039 0.066913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4694355 0.4332800 0.4030403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 539.8179127694 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 539.7873718991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.691704 0.958894 0.745041 2 C 2 1.9255 1.100 -0.582908 2.298082 0.038434 3 H 3 1.4430 1.100 -1.426062 2.464608 -0.633665 4 H 4 1.4430 1.100 0.341171 2.365359 -0.537588 5 H 5 1.4430 1.100 -0.578284 3.100410 0.776093 6 C 6 1.9255 1.100 -0.691947 -0.260882 -0.066901 7 C 7 1.9255 1.100 -0.667148 -0.204898 -1.528854 8 H 8 1.4430 1.100 -0.602763 -1.186042 -1.990233 9 H 9 1.4430 1.100 -1.591082 0.294407 -1.845368 10 H 10 1.4430 1.100 0.149287 0.441768 -1.855176 11 C 11 1.9255 1.100 -0.704614 -1.563189 0.601676 12 H 12 1.4430 1.100 -1.436092 -2.219881 0.128819 13 H 13 1.4430 1.100 0.282506 -2.001282 0.400720 14 H 14 1.4430 1.100 -0.871522 -1.491215 1.672057 15 H 15 1.4430 1.100 0.104054 0.818763 1.487712 16 H 16 1.4430 1.100 -1.617777 0.881804 1.332408 17 Br 17 2.0945 1.100 2.651049 -0.160974 0.034009 18 Cl 18 1.9735 1.100 -3.853542 -0.306039 0.066913 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.19D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.004588 0.000379 0.002671 Ang= 0.61 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7422987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 909 598. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-13 for 874 858. Error on total polarization charges = 0.03587 SCF Done: E(RB3LYP) = -3231.79867243 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429011 0.000133308 0.000464530 2 6 -0.000031925 0.000073581 -0.000018501 3 1 0.000060385 -0.000054564 -0.000092828 4 1 0.000043081 0.000067660 0.000129305 5 1 -0.000140547 -0.000039765 -0.000020268 6 6 -0.000610832 -0.000552137 -0.000377166 7 6 -0.001311531 -0.000037345 0.000083251 8 1 0.000291032 0.000096398 -0.000232974 9 1 -0.000179118 -0.000180304 0.000358318 10 1 0.000483088 -0.000017893 0.000123248 11 6 0.000323150 0.000137348 -0.000801799 12 1 -0.000167781 0.000245254 -0.000268684 13 1 0.000028211 0.000292141 0.001008872 14 1 0.000531889 -0.000431087 0.000852902 15 1 -0.000188111 -0.000069999 -0.000120245 16 1 -0.000130619 0.000172414 -0.000126186 17 35 0.000039560 -0.000100462 -0.000376304 18 17 0.000531057 0.000265452 -0.000585471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311531 RMS 0.000380451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774670 RMS 0.000199548 Search for a saddle point. Step number 26 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00974 0.00004 0.00375 0.00708 0.00776 Eigenvalues --- 0.01437 0.01814 0.02282 0.02689 0.03256 Eigenvalues --- 0.03571 0.03917 0.04016 0.04764 0.05395 Eigenvalues --- 0.05762 0.06037 0.07006 0.07388 0.07967 Eigenvalues --- 0.08889 0.09705 0.09768 0.11528 0.12434 Eigenvalues --- 0.12983 0.15913 0.15973 0.16013 0.16708 Eigenvalues --- 0.17273 0.22310 0.25095 0.25266 0.27295 Eigenvalues --- 0.29995 0.32935 0.33682 0.33805 0.34006 Eigenvalues --- 0.34250 0.34276 0.34321 0.34442 0.34494 Eigenvalues --- 0.34812 0.34813 0.34883 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.43707 -0.41863 -0.34188 -0.31077 -0.29233 D11 R13 R19 D6 D5 1 -0.21559 0.19324 0.15146 0.13890 0.13580 RFO step: Lambda0=3.782506312D-07 Lambda=-5.48280127D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.06702078 RMS(Int)= 0.00621977 Iteration 2 RMS(Cart)= 0.00606100 RMS(Int)= 0.00116668 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00116654 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86875 0.00004 0.00000 0.00040 0.00040 2.86915 R2 2.76901 0.00033 0.00000 0.00536 0.00536 2.77437 R3 2.07391 -0.00022 0.00000 -0.00278 -0.00278 2.07113 R4 2.07746 0.00004 0.00000 0.00016 0.00016 2.07762 R5 2.06176 0.00002 0.00000 0.00011 0.00011 2.06186 R6 2.06166 -0.00002 0.00000 -0.00029 -0.00029 2.06137 R7 2.05962 -0.00002 0.00000 0.00009 0.00009 2.05971 R8 2.76511 0.00013 0.00000 0.01000 0.00948 2.77459 R9 2.76647 0.00005 0.00000 0.00414 0.00298 2.76945 R10 2.05247 0.00003 0.00000 0.00095 0.00095 2.05343 R11 2.07280 -0.00039 0.00000 -0.00018 -0.00003 2.07277 R12 2.06251 0.00027 0.00000 0.00120 0.00168 2.06419 R13 5.71188 -0.00077 0.00000 -0.06632 -0.06567 5.64621 R14 6.03268 -0.00005 0.00000 -0.09222 -0.09104 5.94163 R15 2.06136 -0.00001 0.00000 -0.00285 -0.00285 2.05851 R16 2.07587 -0.00005 0.00000 0.00333 0.00214 2.07801 R17 2.05168 0.00040 0.00000 0.00375 0.00347 2.05516 R18 5.71035 0.00004 0.00000 0.04578 0.04524 5.75559 R19 6.78029 0.00022 0.00000 -0.24716 -0.24733 6.53297 A1 2.06740 0.00004 0.00000 -0.00162 -0.00168 2.06572 A2 1.95591 -0.00002 0.00000 0.00222 0.00219 1.95810 A3 1.95080 -0.00013 0.00000 -0.00721 -0.00727 1.94353 A4 1.84295 0.00007 0.00000 0.01257 0.01256 1.85551 A5 1.81063 0.00000 0.00000 -0.00868 -0.00874 1.80189 A6 1.81346 0.00005 0.00000 0.00341 0.00345 1.81691 A7 1.94550 0.00002 0.00000 0.00272 0.00272 1.94822 A8 1.93998 -0.00004 0.00000 -0.00526 -0.00526 1.93473 A9 1.91206 -0.00002 0.00000 -0.00059 -0.00059 1.91146 A10 1.89643 0.00002 0.00000 0.00192 0.00192 1.89836 A11 1.88373 -0.00001 0.00000 -0.00159 -0.00159 1.88214 A12 1.88426 0.00002 0.00000 0.00293 0.00293 1.88719 A13 2.11973 -0.00000 0.00000 -0.00081 -0.00074 2.11899 A14 2.07998 -0.00021 0.00000 -0.00807 -0.00798 2.07200 A15 2.08343 0.00021 0.00000 0.00881 0.00863 2.09206 A16 1.97237 0.00015 0.00000 0.00520 0.00600 1.97836 A17 1.86654 0.00007 0.00000 -0.00606 -0.00612 1.86042 A18 1.91141 -0.00002 0.00000 0.01526 0.01381 1.92522 A19 1.91619 0.00008 0.00000 -0.00538 -0.00599 1.91019 A20 1.94322 -0.00032 0.00000 -0.00917 -0.00960 1.93362 A21 1.84847 0.00006 0.00000 -0.00011 0.00163 1.85010 A22 1.93640 -0.00015 0.00000 -0.00757 -0.00828 1.92812 A23 1.87278 0.00016 0.00000 0.02366 0.02245 1.89523 A24 1.92130 -0.00035 0.00000 -0.00326 -0.00274 1.91856 A25 1.83740 0.00013 0.00000 0.00794 0.00438 1.84178 A26 1.97426 0.00039 0.00000 0.01044 0.01045 1.98471 A27 1.85792 0.00020 0.00000 0.00697 0.00765 1.86557 A28 1.94356 0.00004 0.00000 -0.00414 -0.00433 1.93923 A29 1.92297 -0.00043 0.00000 -0.01768 -0.01524 1.90773 A30 2.07563 0.00017 0.00000 0.04858 0.04115 2.11678 A31 1.27512 -0.00045 0.00000 0.06926 0.06719 1.34232 A32 1.12912 0.00010 0.00000 0.02848 0.02675 1.15587 A33 1.29382 0.00028 0.00000 0.03562 0.03555 1.32936 D1 1.07563 -0.00015 0.00000 -0.07346 -0.07345 1.00218 D2 -1.04292 -0.00017 0.00000 -0.07413 -0.07412 -1.11704 D3 -3.12384 -0.00016 0.00000 -0.07411 -0.07410 3.08524 D4 -3.05492 -0.00003 0.00000 -0.05501 -0.05501 -3.10993 D5 1.10971 -0.00005 0.00000 -0.05568 -0.05568 1.05403 D6 -0.97121 -0.00004 0.00000 -0.05566 -0.05566 -1.02687 D7 -1.02730 -0.00007 0.00000 -0.05397 -0.05398 -1.08129 D8 3.13733 -0.00009 0.00000 -0.05464 -0.05465 3.08268 D9 1.05641 -0.00007 0.00000 -0.05462 -0.05463 1.00178 D10 -0.06154 -0.00004 0.00000 -0.05211 -0.05195 -0.11349 D11 3.06990 -0.00012 0.00000 -0.05955 -0.05971 3.01018 D12 -2.26939 -0.00010 0.00000 -0.06499 -0.06485 -2.33425 D13 0.86204 -0.00019 0.00000 -0.07243 -0.07262 0.78943 D14 2.11191 -0.00018 0.00000 -0.06989 -0.06970 2.04221 D15 -1.03984 -0.00027 0.00000 -0.07733 -0.07746 -1.11730 D16 3.07378 -0.00007 0.00000 0.00045 0.00001 3.07380 D17 -1.09888 0.00016 0.00000 -0.00720 -0.00796 -1.10685 D18 0.89657 0.00025 0.00000 -0.00297 -0.00247 0.89410 D19 -0.05763 0.00002 0.00000 0.00800 0.00796 -0.04968 D20 2.05288 0.00025 0.00000 0.00035 -0.00002 2.05286 D21 -2.23485 0.00034 0.00000 0.00458 0.00547 -2.22938 D22 2.34625 -0.00005 0.00000 0.10420 0.10412 2.45037 D23 -1.94104 0.00009 0.00000 0.11495 0.11405 -1.82699 D24 0.15956 -0.00012 0.00000 0.10439 0.10415 0.26372 D25 -0.80528 -0.00014 0.00000 0.09686 0.09643 -0.70885 D26 1.19061 0.00001 0.00000 0.10761 0.10635 1.29697 D27 -2.99197 -0.00021 0.00000 0.09705 0.09646 -2.89551 D28 -0.56067 0.00005 0.00000 0.01537 0.01364 -0.54703 D29 1.58517 0.00032 0.00000 0.01469 0.01359 1.59877 D30 -2.59821 0.00001 0.00000 0.00078 -0.00008 -2.59830 D31 0.70638 0.00002 0.00000 0.00360 0.00359 0.70997 D32 -1.48766 0.00007 0.00000 -0.00776 -0.00740 -1.49506 D33 2.71344 0.00012 0.00000 0.00380 0.00400 2.71744 D34 0.19223 0.00003 0.00000 -0.01487 -0.01488 0.17735 D35 0.12571 -0.00018 0.00000 -0.03796 -0.03896 0.08675 D36 0.52317 -0.00018 0.00000 -0.16279 -0.16346 0.35971 D37 2.56273 -0.00042 0.00000 -0.15960 -0.16098 2.40175 D38 -1.61090 -0.00050 0.00000 -0.17034 -0.17017 -1.78106 D39 1.12850 -0.00018 0.00000 -0.05190 -0.05250 1.07601 D40 -1.04613 -0.00004 0.00000 -0.05233 -0.05346 -1.09959 D41 -3.10357 -0.00005 0.00000 -0.04715 -0.05068 3.12893 D42 -0.94339 0.00033 0.00000 0.14471 0.14693 -0.79646 D43 -0.50494 0.00015 0.00000 0.04324 0.04421 -0.46073 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.270661 0.001800 NO RMS Displacement 0.067618 0.001200 NO Predicted change in Energy=-3.240195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057319 -0.159042 -0.118400 2 6 0 -0.025531 1.029666 -1.062412 3 1 0 -0.734869 0.910649 -1.882871 4 1 0 0.973048 1.167992 -1.479091 5 1 0 -0.293998 1.934681 -0.517559 6 6 0 0.204681 -1.494353 -0.669506 7 6 0 0.352184 -1.710416 -2.114260 8 1 0 0.609013 -2.734148 -2.372657 9 1 0 -0.610781 -1.449381 -2.569960 10 1 0 1.081323 -1.011144 -2.529649 11 6 0 0.341768 -2.623210 0.254973 12 1 0 -0.145724 -3.504423 -0.160266 13 1 0 1.418608 -2.842477 0.294165 14 1 0 -0.019032 -2.412578 1.259067 15 1 0 0.629089 -0.034786 0.726946 16 1 0 -1.044637 -0.270176 0.352342 17 35 0 3.487147 -0.760813 -0.520870 18 17 0 -2.852967 -2.039901 -0.685526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518287 0.000000 3 H 2.171790 1.091091 0.000000 4 H 2.161979 1.090833 1.773767 0.000000 5 H 2.144533 1.089950 1.762693 1.765719 0.000000 6 C 1.468134 2.564770 2.852901 2.886849 3.468436 7 C 2.560842 2.959241 2.846965 3.012332 4.031593 8 H 3.486666 4.035552 3.915412 4.019661 5.104389 9 H 2.825145 2.959881 2.461144 3.247946 3.970464 10 H 2.799412 2.746419 2.722161 2.421576 3.823336 11 C 2.524045 3.900503 4.268218 4.216481 4.666410 12 H 3.346811 4.624531 4.775701 4.982210 5.452844 13 H 3.090209 4.349636 4.843852 4.407587 5.139373 14 H 2.641459 4.151910 4.629042 4.615432 4.704324 15 H 1.095995 2.182519 3.092794 2.536056 2.505930 16 H 1.099430 2.174787 2.546857 3.081157 2.486279 17 Br 3.617644 3.979697 4.740702 3.310463 4.643572 18 Cl 3.416857 4.190308 3.824359 5.055563 4.730099 6 7 8 9 10 6 C 0.000000 7 C 1.468249 0.000000 8 H 2.145064 1.086626 0.000000 9 H 2.068508 1.096861 1.782540 0.000000 10 H 2.112375 1.092325 1.793451 1.748397 0.000000 11 C 1.465528 2.539009 2.643514 3.203977 3.301488 12 H 2.102972 2.698975 2.461224 3.200953 3.651857 13 H 2.054196 2.866938 2.789108 3.776552 3.382524 14 H 2.147691 3.465569 3.699631 3.992413 4.186785 15 H 2.064107 3.310115 4.110292 3.795780 3.429753 16 H 2.025729 3.179548 4.028813 3.180975 3.657132 17 Br 3.366713 3.642612 3.950546 4.633131 3.144177 18 Cl 3.105977 3.524605 3.913272 2.987843 4.465173 11 12 13 14 15 11 C 0.000000 12 H 1.089316 0.000000 13 H 1.099636 1.758356 0.000000 14 H 1.087542 1.795184 1.784001 0.000000 15 H 2.646744 3.664133 2.948520 2.521331 0.000000 16 H 2.732831 3.395757 3.561979 2.542420 1.731212 17 Br 3.736826 4.566748 3.045728 4.264950 3.201977 18 Cl 3.380994 3.122481 4.455365 3.457097 4.259141 16 17 18 16 H 0.000000 17 Br 4.641152 0.000000 18 Cl 2.734804 6.469948 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719139 0.956403 0.755278 2 6 0 -0.499349 2.279015 0.042826 3 1 0 -1.242773 2.443128 -0.738754 4 1 0 0.494757 2.318577 -0.404504 5 1 0 -0.581748 3.096528 0.758979 6 6 0 -0.721783 -0.274590 -0.044763 7 6 0 -0.659560 -0.234276 -1.511139 8 1 0 -0.601667 -1.218949 -1.967016 9 1 0 -1.571969 0.271748 -1.849597 10 1 0 0.172122 0.393847 -1.838154 11 6 0 -0.765276 -1.564966 0.648643 12 1 0 -1.417576 -2.252910 0.112128 13 1 0 0.254175 -1.971203 0.578719 14 1 0 -1.051322 -1.489721 1.695191 15 1 0 0.003453 0.796601 1.563690 16 1 0 -1.695596 0.930882 1.259883 17 35 0 2.642375 -0.163782 0.025376 18 17 0 -3.826726 -0.267980 0.035070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4878276 0.4368922 0.4067979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.0598730353 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.0291843853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.719139 0.956403 0.755278 2 C 2 1.9255 1.100 -0.499349 2.279015 0.042826 3 H 3 1.4430 1.100 -1.242773 2.443128 -0.738754 4 H 4 1.4430 1.100 0.494757 2.318577 -0.404504 5 H 5 1.4430 1.100 -0.581748 3.096528 0.758979 6 C 6 1.9255 1.100 -0.721783 -0.274590 -0.044763 7 C 7 1.9255 1.100 -0.659560 -0.234276 -1.511139 8 H 8 1.4430 1.100 -0.601667 -1.218949 -1.967016 9 H 9 1.4430 1.100 -1.571969 0.271748 -1.849597 10 H 10 1.4430 1.100 0.172122 0.393847 -1.838154 11 C 11 1.9255 1.100 -0.765276 -1.564966 0.648643 12 H 12 1.4430 1.100 -1.417576 -2.252910 0.112128 13 H 13 1.4430 1.100 0.254175 -1.971203 0.578719 14 H 14 1.4430 1.100 -1.051322 -1.489721 1.695191 15 H 15 1.4430 1.100 0.003453 0.796601 1.563690 16 H 16 1.4430 1.100 -1.695596 0.930882 1.259883 17 Br 17 2.0945 1.100 2.642375 -0.163782 0.025376 18 Cl 18 1.9735 1.100 -3.826726 -0.267980 0.035070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.26D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.004287 0.002190 0.004028 Ang= 0.72 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 803 68. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 971 957. Error on total polarization charges = 0.03572 SCF Done: E(RB3LYP) = -3231.79868621 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905418 -0.000065329 -0.000857224 2 6 -0.000088678 0.000234455 -0.000077243 3 1 -0.000004343 0.000116469 0.000139188 4 1 0.000086260 -0.000190767 -0.000222167 5 1 0.000051865 0.000074402 0.000014952 6 6 0.000786931 0.001057259 -0.000054086 7 6 -0.001326429 -0.000000000 0.000728598 8 1 0.000019289 -0.000052272 0.000888618 9 1 -0.000109432 -0.000206059 0.000281833 10 1 -0.000234210 0.000161426 0.001695810 11 6 -0.001126565 -0.001475291 -0.001331737 12 1 0.000504539 -0.000843084 0.000278351 13 1 0.000085737 0.000804473 -0.000372264 14 1 0.000736516 0.001111837 -0.000557784 15 1 0.000054109 -0.000023551 0.000104839 16 1 -0.000007922 -0.000248499 0.000054690 17 35 -0.000297632 -0.000273246 0.000057783 18 17 -0.000035454 -0.000182223 -0.000772157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695810 RMS 0.000603957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432038 RMS 0.000500238 Search for a saddle point. Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00932 0.00065 0.00151 0.00690 0.00786 Eigenvalues --- 0.01167 0.01786 0.02275 0.02723 0.03328 Eigenvalues --- 0.03609 0.03929 0.04063 0.04799 0.05396 Eigenvalues --- 0.05762 0.06037 0.07049 0.07425 0.08018 Eigenvalues --- 0.08913 0.09739 0.10090 0.11714 0.12481 Eigenvalues --- 0.12983 0.15917 0.15973 0.16013 0.16935 Eigenvalues --- 0.17777 0.22308 0.25162 0.25339 0.27350 Eigenvalues --- 0.29994 0.33131 0.33730 0.33827 0.34032 Eigenvalues --- 0.34250 0.34277 0.34344 0.34445 0.34497 Eigenvalues --- 0.34812 0.34814 0.34885 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.42810 -0.40645 -0.33172 -0.30615 -0.28450 R13 D11 D6 D5 D4 1 0.23806 -0.20977 0.15425 0.15118 0.14944 RFO step: Lambda0=3.699832379D-08 Lambda=-5.23776049D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03924213 RMS(Int)= 0.00136849 Iteration 2 RMS(Cart)= 0.00115225 RMS(Int)= 0.00029353 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86915 0.00026 0.00000 0.00256 0.00256 2.87171 R2 2.77437 -0.00058 0.00000 0.00449 0.00449 2.77886 R3 2.07113 0.00011 0.00000 -0.00290 -0.00290 2.06823 R4 2.07762 0.00006 0.00000 0.00013 0.00013 2.07775 R5 2.06186 -0.00012 0.00000 -0.00049 -0.00049 2.06137 R6 2.06137 0.00013 0.00000 0.00047 0.00047 2.06184 R7 2.05971 0.00006 0.00000 0.00058 0.00058 2.06029 R8 2.77459 -0.00243 0.00000 -0.01664 -0.01637 2.75821 R9 2.76945 -0.00051 0.00000 -0.00360 -0.00402 2.76542 R10 2.05343 -0.00016 0.00000 -0.00080 -0.00080 2.05263 R11 2.07277 -0.00025 0.00000 -0.00221 -0.00218 2.07059 R12 2.06419 -0.00055 0.00000 0.00001 -0.00017 2.06403 R13 5.64621 -0.00071 0.00000 -0.20947 -0.20944 5.43677 R14 5.94163 -0.00041 0.00000 -0.09382 -0.09383 5.84781 R15 2.05851 0.00035 0.00000 0.00158 0.00158 2.06009 R16 2.07801 -0.00025 0.00000 -0.00578 -0.00585 2.07216 R17 2.05516 -0.00052 0.00000 -0.00194 -0.00172 2.05344 R18 5.75559 -0.00048 0.00000 -0.16571 -0.16551 5.59008 R19 6.53297 0.00048 0.00000 0.06867 0.06855 6.60151 A1 2.06572 0.00014 0.00000 -0.00001 -0.00002 2.06569 A2 1.95810 0.00001 0.00000 0.00052 0.00052 1.95862 A3 1.94353 0.00013 0.00000 -0.00371 -0.00373 1.93980 A4 1.85551 -0.00016 0.00000 0.00397 0.00397 1.85948 A5 1.80189 -0.00013 0.00000 -0.00567 -0.00569 1.79621 A6 1.81691 -0.00002 0.00000 0.00541 0.00542 1.82233 A7 1.94822 0.00006 0.00000 0.00254 0.00254 1.95076 A8 1.93473 -0.00011 0.00000 -0.00301 -0.00301 1.93171 A9 1.91146 0.00006 0.00000 0.00134 0.00134 1.91281 A10 1.89836 -0.00002 0.00000 -0.00004 -0.00004 1.89832 A11 1.88214 -0.00006 0.00000 -0.00230 -0.00230 1.87984 A12 1.88719 0.00007 0.00000 0.00145 0.00146 1.88864 A13 2.11899 -0.00030 0.00000 0.00155 0.00133 2.12032 A14 2.07200 0.00124 0.00000 0.00654 0.00632 2.07832 A15 2.09206 -0.00094 0.00000 -0.00779 -0.00751 2.08454 A16 1.97836 -0.00028 0.00000 -0.00678 -0.00641 1.97196 A17 1.86042 0.00078 0.00000 0.02524 0.02502 1.88544 A18 1.92522 -0.00094 0.00000 -0.01860 -0.01918 1.90604 A19 1.91019 -0.00020 0.00000 0.00396 0.00373 1.91392 A20 1.93362 0.00059 0.00000 -0.00100 -0.00128 1.93234 A21 1.85010 0.00008 0.00000 -0.00119 -0.00055 1.84955 A22 1.92812 -0.00018 0.00000 -0.00048 -0.00094 1.92718 A23 1.89523 0.00084 0.00000 -0.00076 -0.00136 1.89387 A24 1.91856 0.00087 0.00000 0.01405 0.01363 1.93219 A25 1.84178 -0.00000 0.00000 0.01703 0.01678 1.85856 A26 1.98471 -0.00088 0.00000 -0.02675 -0.02637 1.95834 A27 1.86557 -0.00011 0.00000 0.00213 0.00223 1.86780 A28 1.93923 0.00026 0.00000 0.00376 0.00383 1.94306 A29 1.90773 -0.00012 0.00000 -0.00824 -0.00839 1.89934 A30 2.11678 0.00019 0.00000 -0.02561 -0.02609 2.09069 A31 1.34232 0.00018 0.00000 -0.01817 -0.01799 1.32433 A32 1.15587 -0.00082 0.00000 0.02701 0.02748 1.18335 A33 1.32936 -0.00075 0.00000 0.00829 0.00754 1.33690 D1 1.00218 0.00012 0.00000 -0.03184 -0.03184 0.97034 D2 -1.11704 0.00018 0.00000 -0.03144 -0.03144 -1.14848 D3 3.08524 0.00012 0.00000 -0.03223 -0.03222 3.05302 D4 -3.10993 0.00002 0.00000 -0.02570 -0.02570 -3.13563 D5 1.05403 0.00009 0.00000 -0.02530 -0.02530 1.02873 D6 -1.02687 0.00002 0.00000 -0.02608 -0.02608 -1.05295 D7 -1.08129 0.00009 0.00000 -0.02098 -0.02099 -1.10227 D8 3.08268 0.00015 0.00000 -0.02058 -0.02059 3.06209 D9 1.00178 0.00009 0.00000 -0.02137 -0.02137 0.98041 D10 -0.11349 0.00004 0.00000 -0.03672 -0.03678 -0.15027 D11 3.01018 -0.00004 0.00000 -0.01805 -0.01799 2.99219 D12 -2.33425 0.00005 0.00000 -0.04100 -0.04107 -2.37531 D13 0.78943 -0.00002 0.00000 -0.02233 -0.02228 0.76715 D14 2.04221 0.00019 0.00000 -0.04613 -0.04618 1.99603 D15 -1.11730 0.00011 0.00000 -0.02745 -0.02739 -1.14469 D16 3.07380 -0.00036 0.00000 0.01776 0.01776 3.09155 D17 -1.10685 -0.00025 0.00000 0.03569 0.03563 -1.07122 D18 0.89410 -0.00020 0.00000 0.03877 0.03871 0.93281 D19 -0.04968 -0.00030 0.00000 -0.00127 -0.00124 -0.05092 D20 2.05286 -0.00019 0.00000 0.01666 0.01663 2.06950 D21 -2.22938 -0.00014 0.00000 0.01974 0.01972 -2.20966 D22 2.45037 0.00057 0.00000 0.01524 0.01510 2.46548 D23 -1.82699 0.00086 0.00000 0.03340 0.03363 -1.79337 D24 0.26372 0.00020 0.00000 0.01928 0.01924 0.28296 D25 -0.70885 0.00050 0.00000 0.03372 0.03359 -0.67526 D26 1.29697 0.00079 0.00000 0.05188 0.05211 1.34908 D27 -2.89551 0.00013 0.00000 0.03776 0.03773 -2.85778 D28 -0.54703 -0.00069 0.00000 -0.06124 -0.06219 -0.60922 D29 1.59877 -0.00067 0.00000 -0.05165 -0.05202 1.54674 D30 -2.59830 -0.00002 0.00000 -0.05140 -0.05187 -2.65017 D31 0.70997 0.00011 0.00000 -0.05136 -0.05069 0.65928 D32 -1.49506 0.00073 0.00000 -0.02798 -0.02764 -1.52270 D33 2.71744 0.00061 0.00000 -0.03148 -0.03110 2.68634 D34 0.17735 -0.00006 0.00000 0.04743 0.04659 0.22394 D35 0.08675 0.00023 0.00000 0.03630 0.03674 0.12349 D36 0.35971 -0.00008 0.00000 -0.02513 -0.02488 0.33483 D37 2.40175 0.00087 0.00000 0.00016 0.00021 2.40196 D38 -1.78106 0.00105 0.00000 0.00131 0.00141 -1.77965 D39 1.07601 0.00064 0.00000 -0.00015 -0.00088 1.07512 D40 -1.09959 -0.00006 0.00000 -0.00128 -0.00181 -1.10140 D41 3.12893 -0.00000 0.00000 -0.00103 -0.00162 3.12731 D42 -0.79646 0.00005 0.00000 0.01309 0.01289 -0.78357 D43 -0.46073 -0.00051 0.00000 -0.03596 -0.03643 -0.49716 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.188063 0.001800 NO RMS Displacement 0.039522 0.001200 NO Predicted change in Energy=-2.960635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040744 -0.152715 -0.111848 2 6 0 -0.003913 1.036969 -1.056628 3 1 0 -0.692337 0.910629 -1.893303 4 1 0 1.002913 1.185656 -1.449883 5 1 0 -0.296712 1.939522 -0.519668 6 6 0 0.211522 -1.491750 -0.664791 7 6 0 0.307924 -1.716550 -2.103734 8 1 0 0.545706 -2.745638 -2.357268 9 1 0 -0.650565 -1.437630 -2.555483 10 1 0 1.048870 -1.033701 -2.525273 11 6 0 0.367754 -2.621853 0.251722 12 1 0 -0.110615 -3.514436 -0.151879 13 1 0 1.442696 -2.831152 0.307312 14 1 0 0.002704 -2.394744 1.249684 15 1 0 0.643169 -0.030936 0.733892 16 1 0 -1.032083 -0.260832 0.351241 17 35 0 3.387629 -0.760467 -0.517378 18 17 0 -2.821914 -2.084231 -0.782248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519642 0.000000 3 H 2.174593 1.090832 0.000000 4 H 2.161202 1.091081 1.773735 0.000000 5 H 2.146926 1.090257 1.761254 1.767099 0.000000 6 C 1.470510 2.567950 2.845633 2.900202 3.471742 7 C 2.556318 2.962354 2.819020 3.055050 4.030101 8 H 3.479811 4.037556 3.887969 4.060475 5.102663 9 H 2.827409 2.964517 2.440194 3.292107 3.959155 10 H 2.790702 2.748262 2.685444 2.466601 3.830548 11 C 2.528972 3.903447 4.266539 4.218532 4.673618 12 H 3.362685 4.641685 4.790841 5.001562 5.469512 13 H 3.090359 4.349181 4.837562 4.406347 5.144781 14 H 2.623424 4.134703 4.613777 4.594273 4.691068 15 H 1.094460 2.182910 3.093910 2.525546 2.517438 16 H 1.099498 2.173365 2.554551 3.078569 2.478066 17 Br 3.505361 3.876096 4.618642 3.216182 4.567747 18 Cl 3.451825 4.214060 3.839105 5.076140 4.757750 6 7 8 9 10 6 C 0.000000 7 C 1.459584 0.000000 8 H 2.132696 1.086205 0.000000 9 H 2.078663 1.095707 1.783602 0.000000 10 H 2.091018 1.092236 1.792242 1.747041 0.000000 11 C 1.463399 2.524149 2.617980 3.212438 3.270757 12 H 2.111423 2.686504 2.426014 3.222108 3.623734 13 H 2.062710 2.888458 2.812808 3.810412 3.377791 14 H 2.127021 3.434898 3.664434 3.977703 4.146951 15 H 2.067997 3.317500 4.115140 3.804277 3.433990 16 H 2.023372 3.153037 3.999963 3.159028 3.633460 17 Br 3.262539 3.593773 3.924618 4.573776 3.094526 18 Cl 3.092986 3.417222 3.776110 2.877015 4.373182 11 12 13 14 15 11 C 0.000000 12 H 1.090153 0.000000 13 H 1.096538 1.757984 0.000000 14 H 1.086632 1.797479 1.775414 0.000000 15 H 2.649753 3.672540 2.943199 2.502763 0.000000 16 H 2.746611 3.418797 3.568334 2.536053 1.733708 17 Br 3.629864 4.467173 2.958144 4.153442 3.103216 18 Cl 3.395897 3.129536 4.464519 3.493370 4.303661 16 17 18 16 H 0.000000 17 Br 4.531886 0.000000 18 Cl 2.795188 6.354599 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646585 0.972901 0.775973 2 6 0 -0.421066 2.285178 0.043591 3 1 0 -1.158557 2.440284 -0.745056 4 1 0 0.576265 2.313523 -0.397980 5 1 0 -0.506642 3.115045 0.745487 6 6 0 -0.686858 -0.268388 -0.011415 7 6 0 -0.702441 -0.245274 -1.470733 8 1 0 -0.682514 -1.238099 -1.910897 9 1 0 -1.607522 0.282240 -1.791872 10 1 0 0.137660 0.353391 -1.829633 11 6 0 -0.712892 -1.553664 0.687816 12 1 0 -1.374677 -2.255448 0.179905 13 1 0 0.301710 -1.964335 0.622040 14 1 0 -0.980259 -1.445839 1.735508 15 1 0 0.086010 0.812594 1.573124 16 1 0 -1.617601 0.968372 1.291727 17 35 0 2.574297 -0.174559 0.003440 18 17 0 -3.779719 -0.259804 0.015049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4902350 0.4542905 0.4214194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 547.6769276140 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 547.6456861607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.646585 0.972901 0.775973 2 C 2 1.9255 1.100 -0.421066 2.285178 0.043591 3 H 3 1.4430 1.100 -1.158557 2.440284 -0.745056 4 H 4 1.4430 1.100 0.576265 2.313523 -0.397980 5 H 5 1.4430 1.100 -0.506642 3.115045 0.745487 6 C 6 1.9255 1.100 -0.686858 -0.268388 -0.011415 7 C 7 1.9255 1.100 -0.702441 -0.245274 -1.470733 8 H 8 1.4430 1.100 -0.682514 -1.238099 -1.910897 9 H 9 1.4430 1.100 -1.607522 0.282240 -1.791872 10 H 10 1.4430 1.100 0.137660 0.353391 -1.829633 11 C 11 1.9255 1.100 -0.712892 -1.553664 0.687816 12 H 12 1.4430 1.100 -1.374677 -2.255448 0.179905 13 H 13 1.4430 1.100 0.301710 -1.964335 0.622040 14 H 14 1.4430 1.100 -0.980259 -1.445839 1.735508 15 H 15 1.4430 1.100 0.086010 0.812594 1.573124 16 H 16 1.4430 1.100 -1.617601 0.968372 1.291727 17 Br 17 2.0945 1.100 2.574297 -0.174559 0.003440 18 Cl 18 1.9735 1.100 -3.779719 -0.259804 0.015049 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.27D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.003740 -0.002852 0.002927 Ang= 0.63 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 696 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 963 949. Error on total polarization charges = 0.03536 SCF Done: E(RB3LYP) = -3231.79862458 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155544 -0.000659868 -0.000556060 2 6 -0.000043161 -0.000117482 0.000127805 3 1 -0.000130156 -0.000022147 0.000129033 4 1 -0.000090081 -0.000381366 -0.000201539 5 1 0.000250753 -0.000134989 0.000171850 6 6 -0.000112231 0.001708701 0.000436463 7 6 0.001500361 0.000693555 -0.005005262 8 1 -0.000054050 -0.000172510 0.000034550 9 1 -0.000075115 -0.000234328 0.001186236 10 1 0.000103873 -0.000018855 0.000236761 11 6 -0.003199822 -0.001719588 0.002556319 12 1 0.000186774 0.000601977 0.000116877 13 1 0.001092617 0.001181545 -0.000852520 14 1 0.000582271 -0.000636970 0.001226013 15 1 -0.000419303 0.000321092 0.000402548 16 1 -0.000382407 -0.000193969 0.000054362 17 35 0.001220215 -0.000150718 -0.000168140 18 17 -0.000586082 -0.000064079 0.000104705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005262 RMS 0.001070205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780202 RMS 0.000653826 Search for a saddle point. Step number 28 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00947 0.00080 0.00186 0.00701 0.00792 Eigenvalues --- 0.01165 0.01834 0.02380 0.02722 0.03405 Eigenvalues --- 0.03600 0.03934 0.04107 0.04810 0.05397 Eigenvalues --- 0.05762 0.06037 0.07078 0.07447 0.08071 Eigenvalues --- 0.08932 0.09740 0.10327 0.11757 0.12712 Eigenvalues --- 0.12985 0.15920 0.15974 0.16014 0.16995 Eigenvalues --- 0.17980 0.22324 0.25207 0.25545 0.27365 Eigenvalues --- 0.30002 0.33168 0.33712 0.33833 0.34047 Eigenvalues --- 0.34250 0.34277 0.34342 0.34446 0.34497 Eigenvalues --- 0.34812 0.34820 0.34889 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.44148 -0.42211 -0.34397 -0.31426 -0.29489 D11 R13 R19 D6 D5 1 -0.21674 0.15760 0.14814 0.14007 0.13731 RFO step: Lambda0=3.246434582D-05 Lambda=-5.02373729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03251161 RMS(Int)= 0.00047125 Iteration 2 RMS(Cart)= 0.00059010 RMS(Int)= 0.00012643 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87171 -0.00066 0.00000 -0.00177 -0.00177 2.86993 R2 2.77886 -0.00092 0.00000 -0.00428 -0.00428 2.77459 R3 2.06823 0.00008 0.00000 0.00248 0.00248 2.07071 R4 2.07775 0.00039 0.00000 -0.00039 -0.00039 2.07736 R5 2.06137 -0.00001 0.00000 0.00007 0.00007 2.06144 R6 2.06184 -0.00007 0.00000 -0.00018 -0.00018 2.06167 R7 2.06029 -0.00009 0.00000 -0.00039 -0.00039 2.05989 R8 2.75821 0.00278 0.00000 0.01199 0.01209 2.77030 R9 2.76542 0.00172 0.00000 0.00568 0.00559 2.77101 R10 2.05263 0.00014 0.00000 0.00015 0.00015 2.05278 R11 2.07059 -0.00021 0.00000 0.00099 0.00101 2.07159 R12 2.06403 0.00019 0.00000 0.00036 0.00023 2.06426 R13 5.43677 0.00076 0.00000 0.09106 0.09104 5.52781 R14 5.84781 0.00066 0.00000 0.06777 0.06769 5.91550 R15 2.06009 -0.00062 0.00000 -0.00056 -0.00056 2.05953 R16 2.07216 0.00143 0.00000 0.00574 0.00576 2.07792 R17 2.05344 0.00048 0.00000 0.00064 0.00068 2.05412 R18 5.59008 0.00051 0.00000 0.04919 0.04934 5.63942 R19 6.60151 0.00022 0.00000 0.05640 0.05638 6.65789 A1 2.06569 -0.00058 0.00000 -0.00076 -0.00078 2.06492 A2 1.95862 0.00008 0.00000 -0.00117 -0.00119 1.95743 A3 1.93980 0.00017 0.00000 0.00396 0.00394 1.94375 A4 1.85948 0.00043 0.00000 -0.00578 -0.00579 1.85369 A5 1.79621 0.00013 0.00000 0.00738 0.00737 1.80358 A6 1.82233 -0.00018 0.00000 -0.00359 -0.00357 1.81875 A7 1.95076 -0.00009 0.00000 -0.00249 -0.00249 1.94827 A8 1.93171 -0.00018 0.00000 0.00255 0.00256 1.93427 A9 1.91281 -0.00018 0.00000 -0.00074 -0.00074 1.91207 A10 1.89832 0.00008 0.00000 -0.00052 -0.00052 1.89780 A11 1.87984 0.00018 0.00000 0.00203 0.00203 1.88187 A12 1.88864 0.00022 0.00000 -0.00081 -0.00081 1.88783 A13 2.12032 -0.00022 0.00000 -0.00326 -0.00328 2.11704 A14 2.07832 -0.00089 0.00000 -0.00419 -0.00422 2.07410 A15 2.08454 0.00111 0.00000 0.00746 0.00743 2.09198 A16 1.97196 0.00026 0.00000 0.00223 0.00232 1.97428 A17 1.88544 -0.00141 0.00000 -0.01386 -0.01394 1.87150 A18 1.90604 0.00030 0.00000 0.00753 0.00750 1.91354 A19 1.91392 0.00009 0.00000 0.00074 0.00072 1.91464 A20 1.93234 -0.00041 0.00000 0.00115 0.00097 1.93331 A21 1.84955 0.00120 0.00000 0.00182 0.00199 1.85153 A22 1.92718 0.00072 0.00000 0.00330 0.00336 1.93053 A23 1.89387 0.00040 0.00000 0.00033 -0.00014 1.89373 A24 1.93219 -0.00010 0.00000 -0.00506 -0.00514 1.92705 A25 1.85856 -0.00162 0.00000 -0.00829 -0.00854 1.85002 A26 1.95834 0.00120 0.00000 0.01036 0.01054 1.96889 A27 1.86780 0.00018 0.00000 -0.00042 -0.00024 1.86756 A28 1.94306 -0.00031 0.00000 -0.00065 -0.00063 1.94242 A29 1.89934 0.00056 0.00000 0.00338 0.00328 1.90262 A30 2.09069 0.00183 0.00000 0.02071 0.02033 2.11102 A31 1.32433 -0.00077 0.00000 -0.01860 -0.01849 1.30584 A32 1.18335 0.00030 0.00000 -0.01763 -0.01741 1.16594 A33 1.33690 0.00074 0.00000 -0.00933 -0.00939 1.32751 D1 0.97034 0.00003 0.00000 0.02719 0.02719 0.99753 D2 -1.14848 0.00012 0.00000 0.02778 0.02778 -1.12070 D3 3.05302 0.00007 0.00000 0.02767 0.02767 3.08069 D4 -3.13563 0.00021 0.00000 0.01714 0.01714 -3.11849 D5 1.02873 0.00030 0.00000 0.01773 0.01773 1.04647 D6 -1.05295 0.00026 0.00000 0.01762 0.01762 -1.03533 D7 -1.10227 0.00014 0.00000 0.01447 0.01446 -1.08781 D8 3.06209 0.00023 0.00000 0.01506 0.01505 3.07714 D9 0.98041 0.00019 0.00000 0.01494 0.01494 0.99535 D10 -0.15027 -0.00001 0.00000 0.03892 0.03890 -0.11137 D11 2.99219 0.00002 0.00000 0.02512 0.02514 3.01733 D12 -2.37531 -0.00005 0.00000 0.04639 0.04636 -2.32896 D13 0.76715 -0.00002 0.00000 0.03259 0.03260 0.79975 D14 1.99603 -0.00005 0.00000 0.04943 0.04942 2.04545 D15 -1.14469 -0.00002 0.00000 0.03563 0.03566 -1.10903 D16 3.09155 0.00031 0.00000 -0.00339 -0.00330 3.08825 D17 -1.07122 -0.00039 0.00000 -0.01068 -0.01056 -1.08178 D18 0.93281 0.00043 0.00000 -0.01202 -0.01183 0.92097 D19 -0.05092 0.00028 0.00000 0.01045 0.01059 -0.04033 D20 2.06950 -0.00042 0.00000 0.00316 0.00333 2.07282 D21 -2.20966 0.00040 0.00000 0.00182 0.00206 -2.20760 D22 2.46548 -0.00016 0.00000 -0.03595 -0.03581 2.42966 D23 -1.79337 -0.00091 0.00000 -0.04372 -0.04345 -1.83681 D24 0.28296 -0.00057 0.00000 -0.03898 -0.03893 0.24403 D25 -0.67526 -0.00013 0.00000 -0.04946 -0.04936 -0.72463 D26 1.34908 -0.00088 0.00000 -0.05723 -0.05700 1.29209 D27 -2.85778 -0.00054 0.00000 -0.05249 -0.05248 -2.91026 D28 -0.60922 0.00023 0.00000 0.02304 0.02290 -0.58632 D29 1.54674 -0.00030 0.00000 0.01733 0.01731 1.56405 D30 -2.65017 -0.00005 0.00000 0.02013 0.01998 -2.63019 D31 0.65928 0.00061 0.00000 0.03457 0.03484 0.69413 D32 -1.52270 0.00035 0.00000 0.02564 0.02585 -1.49685 D33 2.68634 -0.00024 0.00000 0.02306 0.02329 2.70963 D34 0.22394 0.00070 0.00000 -0.00935 -0.00949 0.21446 D35 0.12349 -0.00112 0.00000 -0.02140 -0.02157 0.10192 D36 0.33483 0.00005 0.00000 0.04368 0.04393 0.37877 D37 2.40196 -0.00079 0.00000 0.03339 0.03358 2.43554 D38 -1.77965 -0.00075 0.00000 0.03425 0.03451 -1.74514 D39 1.07512 0.00008 0.00000 0.00868 0.00876 1.08388 D40 -1.10140 -0.00046 0.00000 0.00800 0.00802 -1.09338 D41 3.12731 -0.00084 0.00000 0.00680 0.00665 3.13396 D42 -0.78357 0.00011 0.00000 -0.02836 -0.02837 -0.81194 D43 -0.49716 0.00004 0.00000 -0.00137 -0.00123 -0.49839 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.139477 0.001800 NO RMS Displacement 0.032800 0.001200 NO Predicted change in Energy=-2.488118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049066 -0.154784 -0.114108 2 6 0 -0.036180 1.031010 -1.062890 3 1 0 -0.753872 0.904295 -1.874588 4 1 0 0.956666 1.173602 -1.492052 5 1 0 -0.304419 1.936604 -0.518688 6 6 0 0.209966 -1.490654 -0.665565 7 6 0 0.338365 -1.706548 -2.109864 8 1 0 0.581008 -2.733518 -2.367684 9 1 0 -0.618381 -1.427120 -2.566264 10 1 0 1.081422 -1.018448 -2.519288 11 6 0 0.357138 -2.620495 0.257474 12 1 0 -0.148427 -3.501806 -0.136845 13 1 0 1.431828 -2.851552 0.284736 14 1 0 0.019081 -2.388904 1.264269 15 1 0 0.652434 -0.025989 0.717772 16 1 0 -1.027943 -0.267105 0.373362 17 35 0 3.461436 -0.808121 -0.496821 18 17 0 -2.839050 -2.054326 -0.768489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518704 0.000000 3 H 2.172024 1.090868 0.000000 4 H 2.162137 1.090988 1.773359 0.000000 5 H 2.145412 1.090049 1.762422 1.766336 0.000000 6 C 1.468248 2.564614 2.850702 2.887716 3.468755 7 C 2.557561 2.954770 2.839866 3.009860 4.027105 8 H 3.482164 4.031759 3.906243 4.021622 5.100275 9 H 2.820643 2.939643 2.435625 3.224665 3.950415 10 H 2.794424 2.751437 2.735120 2.424018 3.828222 11 C 2.526421 3.902762 4.266635 4.220835 4.669822 12 H 3.348573 4.627805 4.774938 4.991719 5.454029 13 H 3.102367 4.364107 4.852458 4.425451 5.156208 14 H 2.625996 4.136971 4.614654 4.600850 4.689734 15 H 1.095772 2.182245 3.092484 2.532765 2.509218 16 H 1.099292 2.175205 2.549622 3.081247 2.485070 17 Br 3.591232 3.992011 4.753886 3.345382 4.660006 18 Cl 3.438093 4.178762 3.784820 5.034931 4.734371 6 7 8 9 10 6 C 0.000000 7 C 1.465980 0.000000 8 H 2.139999 1.086284 0.000000 9 H 2.074332 1.096241 1.784557 0.000000 10 H 2.102071 1.092357 1.793004 1.748871 0.000000 11 C 1.466356 2.537704 2.637110 3.217029 3.286571 12 H 2.110147 2.711590 2.469613 3.229126 3.654535 13 H 2.061083 2.870680 2.788039 3.789533 3.368324 14 H 2.137182 3.457214 3.691288 4.000546 4.161973 15 H 2.062679 3.304307 4.105588 3.789859 3.412852 16 H 2.027032 3.178869 4.023090 3.186656 3.658054 17 Br 3.326618 3.628038 3.937531 4.616348 3.130348 18 Cl 3.102389 3.466440 3.836082 2.925193 4.416836 11 12 13 14 15 11 C 0.000000 12 H 1.089859 0.000000 13 H 1.099586 1.760047 0.000000 14 H 1.086993 1.797145 1.780276 0.000000 15 H 2.651515 3.667840 2.962901 2.506623 0.000000 16 H 2.733189 3.390744 3.568991 2.528241 1.732173 17 Br 3.672919 4.518477 2.984251 4.177335 3.158711 18 Cl 3.404228 3.119875 4.470486 3.523203 4.302741 16 17 18 16 H 0.000000 17 Br 4.604829 0.000000 18 Cl 2.788922 6.428294 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698292 0.970106 0.774317 2 6 0 -0.522779 2.293276 0.049833 3 1 0 -1.288951 2.438744 -0.712933 4 1 0 0.458394 2.348909 -0.423939 5 1 0 -0.602528 3.113353 0.763501 6 6 0 -0.703224 -0.263998 -0.021117 7 6 0 -0.682672 -0.225639 -1.486451 8 1 0 -0.635860 -1.212372 -1.938313 9 1 0 -1.596164 0.286352 -1.810705 10 1 0 0.149220 0.395686 -1.825793 11 6 0 -0.712748 -1.554337 0.675400 12 1 0 -1.382698 -2.252251 0.173528 13 1 0 0.305010 -1.958959 0.577741 14 1 0 -0.957325 -1.461872 1.730476 15 1 0 0.053269 0.825548 1.558519 16 1 0 -1.657688 0.930678 1.309526 17 35 0 2.621793 -0.165633 0.010067 18 17 0 -3.805244 -0.292535 0.017303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4759189 0.4428595 0.4114621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.0736236413 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 543.0427622119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.698292 0.970106 0.774317 2 C 2 1.9255 1.100 -0.522779 2.293276 0.049833 3 H 3 1.4430 1.100 -1.288951 2.438744 -0.712933 4 H 4 1.4430 1.100 0.458394 2.348909 -0.423939 5 H 5 1.4430 1.100 -0.602528 3.113353 0.763501 6 C 6 1.9255 1.100 -0.703224 -0.263998 -0.021117 7 C 7 1.9255 1.100 -0.682672 -0.225639 -1.486451 8 H 8 1.4430 1.100 -0.635860 -1.212372 -1.938313 9 H 9 1.4430 1.100 -1.596164 0.286352 -1.810705 10 H 10 1.4430 1.100 0.149220 0.395686 -1.825793 11 C 11 1.9255 1.100 -0.712748 -1.554337 0.675400 12 H 12 1.4430 1.100 -1.382698 -2.252251 0.173528 13 H 13 1.4430 1.100 0.305010 -1.958959 0.577741 14 H 14 1.4430 1.100 -0.957325 -1.461872 1.730476 15 H 15 1.4430 1.100 0.053269 0.825548 1.558519 16 H 16 1.4430 1.100 -1.657688 0.930678 1.309526 17 Br 17 2.0945 1.100 2.621793 -0.165633 0.010067 18 Cl 18 1.9735 1.100 -3.805244 -0.292535 0.017303 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.24D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.003082 0.001034 -0.004866 Ang= -0.67 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 703 173. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 863 249. Error on total polarization charges = 0.03559 SCF Done: E(RB3LYP) = -3231.79885756 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618553 -0.000079008 -0.000521785 2 6 -0.000001771 0.000057444 0.000133330 3 1 -0.000071363 0.000089203 0.000072505 4 1 -0.000019224 -0.000113857 -0.000196822 5 1 0.000170490 -0.000007141 0.000023859 6 6 -0.000037613 -0.000163723 -0.000600857 7 6 -0.000249812 0.000004627 -0.000381583 8 1 0.000010974 -0.000140801 0.000350971 9 1 0.000121814 -0.000277354 0.000612818 10 1 -0.000008335 0.000083088 0.000959419 11 6 -0.000950717 -0.000444899 0.000094924 12 1 0.000348422 0.000009851 -0.000095699 13 1 -0.000427134 0.001081842 -0.000773227 14 1 0.000361678 -0.000064936 0.000329741 15 1 -0.000131684 0.000117579 0.000290428 16 1 -0.000024543 -0.000158448 0.000072195 17 35 0.000252535 0.000007398 -0.000105318 18 17 0.000037731 -0.000000863 -0.000264902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081842 RMS 0.000350827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977794 RMS 0.000260915 Search for a saddle point. Step number 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00937 0.00037 0.00217 0.00708 0.00788 Eigenvalues --- 0.01173 0.01837 0.02418 0.02720 0.03449 Eigenvalues --- 0.03590 0.03932 0.04145 0.04801 0.05395 Eigenvalues --- 0.05762 0.06038 0.07012 0.07439 0.08061 Eigenvalues --- 0.08931 0.09738 0.10206 0.11695 0.12659 Eigenvalues --- 0.12986 0.15924 0.15973 0.16015 0.16930 Eigenvalues --- 0.17740 0.22333 0.25203 0.25641 0.27346 Eigenvalues --- 0.30002 0.33140 0.33709 0.33830 0.34029 Eigenvalues --- 0.34250 0.34277 0.34336 0.34445 0.34497 Eigenvalues --- 0.34812 0.34820 0.34889 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.43846 -0.42153 -0.34213 -0.30481 -0.28788 D11 R19 R13 D6 D9 1 -0.20848 0.16523 0.15773 0.13955 0.13755 RFO step: Lambda0=3.555031764D-07 Lambda=-2.42088199D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.05087073 RMS(Int)= 0.00615615 Iteration 2 RMS(Cart)= 0.00554411 RMS(Int)= 0.00076348 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00076330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86993 -0.00000 0.00000 -0.00046 -0.00046 2.86947 R2 2.77459 -0.00023 0.00000 -0.00611 -0.00611 2.76847 R3 2.07071 0.00015 0.00000 0.00353 0.00353 2.07424 R4 2.07736 0.00007 0.00000 -0.00015 -0.00015 2.07721 R5 2.06144 -0.00002 0.00000 0.00017 0.00017 2.06161 R6 2.06167 0.00004 0.00000 0.00030 0.00030 2.06197 R7 2.05989 -0.00003 0.00000 -0.00058 -0.00058 2.05932 R8 2.77030 -0.00098 0.00000 -0.01393 -0.01384 2.75646 R9 2.77101 -0.00061 0.00000 -0.01033 -0.01091 2.76011 R10 2.05278 0.00005 0.00000 0.00007 0.00007 2.05285 R11 2.07159 -0.00043 0.00000 -0.00352 -0.00344 2.06815 R12 2.06426 -0.00017 0.00000 -0.00127 -0.00135 2.06290 R13 5.52781 -0.00022 0.00000 0.05591 0.05606 5.58387 R14 5.91550 -0.00022 0.00000 0.09613 0.09641 6.01191 R15 2.05953 -0.00013 0.00000 0.00114 0.00114 2.06067 R16 2.07792 -0.00036 0.00000 -0.00517 -0.00564 2.07227 R17 2.05412 0.00014 0.00000 0.00038 0.00040 2.05452 R18 5.63942 0.00009 0.00000 -0.00610 -0.00600 5.63342 R19 6.65789 0.00008 0.00000 0.25755 0.25745 6.91534 A1 2.06492 0.00007 0.00000 0.00319 0.00313 2.06805 A2 1.95743 -0.00003 0.00000 -0.00162 -0.00163 1.95580 A3 1.94375 0.00010 0.00000 0.00717 0.00710 1.95084 A4 1.85369 0.00001 0.00000 -0.01150 -0.01149 1.84220 A5 1.80358 -0.00008 0.00000 0.00934 0.00926 1.81284 A6 1.81875 -0.00009 0.00000 -0.00769 -0.00765 1.81111 A7 1.94827 0.00004 0.00000 -0.00105 -0.00105 1.94722 A8 1.93427 0.00002 0.00000 0.00525 0.00525 1.93952 A9 1.91207 -0.00002 0.00000 -0.00040 -0.00040 1.91167 A10 1.89780 -0.00005 0.00000 -0.00244 -0.00244 1.89536 A11 1.88187 -0.00000 0.00000 0.00170 0.00170 1.88358 A12 1.88783 0.00001 0.00000 -0.00326 -0.00326 1.88457 A13 2.11704 0.00014 0.00000 0.00551 0.00566 2.12270 A14 2.07410 0.00013 0.00000 0.00801 0.00808 2.08218 A15 2.09198 -0.00027 0.00000 -0.01387 -0.01456 2.07742 A16 1.97428 -0.00003 0.00000 -0.00476 -0.00431 1.96997 A17 1.87150 -0.00005 0.00000 0.00150 0.00092 1.87242 A18 1.91354 -0.00034 0.00000 -0.00913 -0.00897 1.90457 A19 1.91464 -0.00001 0.00000 0.00823 0.00804 1.92269 A20 1.93331 0.00021 0.00000 0.01172 0.01088 1.94419 A21 1.85153 0.00022 0.00000 -0.00808 -0.00710 1.84444 A22 1.93053 0.00016 0.00000 0.01391 0.01366 1.94420 A23 1.89373 0.00061 0.00000 -0.00349 -0.00499 1.88874 A24 1.92705 0.00004 0.00000 -0.00887 -0.00896 1.91809 A25 1.85002 -0.00072 0.00000 -0.02149 -0.02399 1.82603 A26 1.96889 0.00039 0.00000 0.02092 0.02190 1.99079 A27 1.86756 0.00016 0.00000 -0.00477 -0.00379 1.86377 A28 1.94242 0.00007 0.00000 0.00364 0.00334 1.94576 A29 1.90262 0.00001 0.00000 0.00832 0.00882 1.91144 A30 2.11102 0.00096 0.00000 0.00577 0.00071 2.11173 A31 1.30584 -0.00029 0.00000 -0.06197 -0.06220 1.24364 A32 1.16594 -0.00073 0.00000 -0.04457 -0.04509 1.12085 A33 1.32751 -0.00026 0.00000 -0.03174 -0.03210 1.29541 D1 0.99753 0.00009 0.00000 0.06595 0.06596 1.06349 D2 -1.12070 0.00012 0.00000 0.06612 0.06613 -1.05457 D3 3.08069 0.00010 0.00000 0.06715 0.06716 -3.13533 D4 -3.11849 0.00014 0.00000 0.05081 0.05082 -3.06767 D5 1.04647 0.00016 0.00000 0.05099 0.05099 1.09746 D6 -1.03533 0.00015 0.00000 0.05202 0.05202 -0.98331 D7 -1.08781 0.00006 0.00000 0.04479 0.04477 -1.04304 D8 3.07714 0.00009 0.00000 0.04496 0.04494 3.12209 D9 0.99535 0.00007 0.00000 0.04599 0.04597 1.04132 D10 -0.11137 0.00004 0.00000 0.04494 0.04512 -0.06625 D11 3.01733 -0.00010 0.00000 0.01246 0.01225 3.02958 D12 -2.32896 0.00002 0.00000 0.05499 0.05517 -2.27379 D13 0.79975 -0.00012 0.00000 0.02251 0.02230 0.82205 D14 2.04545 0.00015 0.00000 0.06385 0.06408 2.10952 D15 -1.10903 0.00001 0.00000 0.03137 0.03121 -1.07782 D16 3.08825 -0.00016 0.00000 -0.02572 -0.02521 3.06304 D17 -1.08178 -0.00022 0.00000 -0.01734 -0.01720 -1.09898 D18 0.92097 -0.00016 0.00000 -0.03066 -0.02952 0.89145 D19 -0.04033 -0.00002 0.00000 0.00693 0.00740 -0.03292 D20 2.07282 -0.00008 0.00000 0.01531 0.01542 2.08825 D21 -2.20760 -0.00002 0.00000 0.00199 0.00309 -2.20451 D22 2.42966 0.00042 0.00000 -0.05486 -0.05448 2.37519 D23 -1.83681 0.00023 0.00000 -0.07668 -0.07589 -1.91270 D24 0.24403 0.00000 0.00000 -0.06852 -0.06848 0.17555 D25 -0.72463 0.00028 0.00000 -0.08672 -0.08634 -0.81097 D26 1.29209 0.00010 0.00000 -0.10854 -0.10775 1.18434 D27 -2.91026 -0.00014 0.00000 -0.10038 -0.10034 -3.01060 D28 -0.58632 -0.00028 0.00000 0.03002 0.02981 -0.55651 D29 1.56405 -0.00035 0.00000 0.03013 0.03002 1.59407 D30 -2.63019 0.00003 0.00000 0.04383 0.04318 -2.58701 D31 0.69413 0.00022 0.00000 0.01659 0.01763 0.71176 D32 -1.49685 0.00034 0.00000 0.02097 0.02197 -1.47488 D33 2.70963 0.00011 0.00000 0.00957 0.01067 2.72030 D34 0.21446 0.00001 0.00000 -0.03482 -0.03438 0.18007 D35 0.10192 -0.00016 0.00000 0.02251 0.02098 0.12289 D36 0.37877 0.00024 0.00000 0.15113 0.15136 0.53012 D37 2.43554 0.00002 0.00000 0.12790 0.12780 2.56334 D38 -1.74514 0.00019 0.00000 0.13413 0.13452 -1.61062 D39 1.08388 0.00032 0.00000 0.00854 0.00878 1.09266 D40 -1.09338 -0.00009 0.00000 0.00144 0.00100 -1.09238 D41 3.13396 -0.00033 0.00000 -0.00005 -0.00188 3.13208 D42 -0.81194 -0.00030 0.00000 -0.13776 -0.13766 -0.94959 D43 -0.49839 0.00029 0.00000 0.01065 0.01072 -0.48767 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.193922 0.001800 NO RMS Displacement 0.052319 0.001200 NO Predicted change in Energy=-1.587679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053032 -0.157125 -0.120009 2 6 0 -0.067159 1.024895 -1.073084 3 1 0 -0.845535 0.920230 -1.830295 4 1 0 0.894790 1.136135 -1.575960 5 1 0 -0.262929 1.940344 -0.515260 6 6 0 0.202571 -1.492247 -0.666250 7 6 0 0.359567 -1.715109 -2.099205 8 1 0 0.620660 -2.741553 -2.340743 9 1 0 -0.587672 -1.444633 -2.576003 10 1 0 1.098186 -1.013494 -2.491451 11 6 0 0.360497 -2.620360 0.247932 12 1 0 -0.196395 -3.480715 -0.124580 13 1 0 1.424001 -2.880387 0.185677 14 1 0 0.101523 -2.394680 1.279441 15 1 0 0.676886 -0.025548 0.689141 16 1 0 -1.011188 -0.267211 0.407329 17 35 0 3.481030 -0.802122 -0.394202 18 17 0 -2.883799 -1.990280 -0.798012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518461 0.000000 3 H 2.171137 1.090959 0.000000 4 H 2.165798 1.091148 1.772013 0.000000 5 H 2.144681 1.089743 1.763343 1.764128 0.000000 6 C 1.465013 2.564034 2.876382 2.866205 3.467300 7 C 2.552404 2.956795 2.910257 2.947854 4.032210 8 H 3.473440 4.033135 3.977303 3.961881 5.102281 9 H 2.824079 2.937391 2.493021 3.139768 3.976202 10 H 2.771715 2.743140 2.820366 2.345293 3.805669 11 C 2.524661 3.900751 4.278939 4.209906 4.665955 12 H 3.326684 4.606179 4.764365 4.961099 5.435526 13 H 3.113073 4.365692 4.864117 4.417678 5.155239 14 H 2.643672 4.154073 4.642845 4.609690 4.705976 15 H 1.097641 2.182308 3.091896 2.554931 2.489691 16 H 1.099212 2.179989 2.538586 3.087971 2.506862 17 Br 3.602887 4.048274 4.873195 3.441226 4.642521 18 Cl 3.439969 4.135263 3.700162 4.965622 4.732727 6 7 8 9 10 6 C 0.000000 7 C 1.458655 0.000000 8 H 2.130608 1.086322 0.000000 9 H 2.067343 1.094420 1.788131 0.000000 10 H 2.088705 1.091640 1.799148 1.742168 0.000000 11 C 1.460585 2.515657 2.604536 3.202494 3.260433 12 H 2.099187 2.706585 2.474938 3.210639 3.655845 13 H 2.035830 2.776973 2.654700 3.706089 3.280009 14 H 2.147163 3.455959 3.673630 4.030140 4.137709 15 H 2.052624 3.275695 4.069402 3.778104 3.357036 16 H 2.031378 3.202826 4.041929 3.235113 3.661874 17 Br 3.361336 3.672071 3.966375 4.661267 3.181364 18 Cl 3.129069 3.505459 3.902007 2.954857 4.435995 11 12 13 14 15 11 C 0.000000 12 H 1.090461 0.000000 13 H 1.096600 1.755659 0.000000 14 H 1.087203 1.799862 1.783586 0.000000 15 H 2.651003 3.655536 2.993620 2.508442 0.000000 16 H 2.728413 3.357593 3.578822 2.554375 1.728413 17 Br 3.668249 4.557523 2.981076 4.093701 3.104823 18 Cl 3.466476 3.145957 4.507447 3.659440 4.330158 16 17 18 16 H 0.000000 17 Br 4.594410 0.000000 18 Cl 2.815757 6.487359 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705343 0.947444 0.755295 2 6 0 -0.594227 2.278483 0.033000 3 1 0 -1.430682 2.435416 -0.649573 4 1 0 0.335129 2.341159 -0.535308 5 1 0 -0.598706 3.089464 0.760893 6 6 0 -0.709406 -0.281877 -0.041584 7 6 0 -0.692159 -0.248123 -1.499746 8 1 0 -0.619142 -1.236707 -1.944119 9 1 0 -1.614033 0.244270 -1.824482 10 1 0 0.121205 0.399279 -1.832897 11 6 0 -0.672976 -1.574278 0.637887 12 1 0 -1.387219 -2.256668 0.176035 13 1 0 0.327018 -1.970849 0.425110 14 1 0 -0.818430 -1.513822 1.713618 15 1 0 0.091459 0.813843 1.498311 16 1 0 -1.629054 0.880670 1.347383 17 35 0 2.648552 -0.144897 0.021144 18 17 0 -3.837188 -0.287327 0.047993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4946347 0.4353382 0.4051019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 540.9491825025 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 540.9185111694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.705343 0.947444 0.755295 2 C 2 1.9255 1.100 -0.594227 2.278483 0.033000 3 H 3 1.4430 1.100 -1.430682 2.435416 -0.649573 4 H 4 1.4430 1.100 0.335129 2.341159 -0.535308 5 H 5 1.4430 1.100 -0.598706 3.089464 0.760893 6 C 6 1.9255 1.100 -0.709406 -0.281877 -0.041584 7 C 7 1.9255 1.100 -0.692159 -0.248123 -1.499746 8 H 8 1.4430 1.100 -0.619142 -1.236707 -1.944119 9 H 9 1.4430 1.100 -1.614033 0.244270 -1.824482 10 H 10 1.4430 1.100 0.121205 0.399279 -1.832897 11 C 11 1.9255 1.100 -0.672976 -1.574278 0.637887 12 H 12 1.4430 1.100 -1.387219 -2.256668 0.176035 13 H 13 1.4430 1.100 0.327018 -1.970849 0.425110 14 H 14 1.4430 1.100 -0.818430 -1.513822 1.713618 15 H 15 1.4430 1.100 0.091459 0.813843 1.498311 16 H 16 1.4430 1.100 -1.629054 0.880670 1.347383 17 Br 17 2.0945 1.100 2.648552 -0.144897 0.021144 18 Cl 18 1.9735 1.100 -3.837188 -0.287327 0.047993 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.18D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.000333 -0.001345 -0.003632 Ang= -0.45 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 943 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 9.61D-14 for 866 849. Error on total polarization charges = 0.03584 SCF Done: E(RB3LYP) = -3231.79876528 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325679 0.000662096 0.001005352 2 6 -0.000141344 -0.000126169 -0.000136504 3 1 -0.000100076 -0.000155332 0.000008693 4 1 0.000016627 -0.000060125 0.000225789 5 1 -0.000126244 0.000073475 0.000033328 6 6 -0.000575666 0.001337729 0.001804829 7 6 -0.000458521 -0.000057892 -0.002085764 8 1 0.000059034 0.000345074 -0.000722927 9 1 -0.001134798 -0.000242446 -0.000228986 10 1 0.001063164 -0.000194119 0.000003099 11 6 -0.001869706 -0.001101870 0.001179860 12 1 0.000229894 -0.000466644 0.000091792 13 1 0.001552327 -0.000699477 0.000538726 14 1 -0.000120368 0.000490034 -0.000477993 15 1 -0.000036886 0.000101676 -0.000379238 16 1 -0.000020116 0.000155658 -0.000276733 17 35 0.000545071 0.000033890 -0.000308010 18 17 0.000791930 -0.000095558 -0.000275315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085764 RMS 0.000697761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158247 RMS 0.000538617 Search for a saddle point. Step number 30 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00980 0.00033 0.00164 0.00566 0.00760 Eigenvalues --- 0.00929 0.01853 0.02391 0.02656 0.03408 Eigenvalues --- 0.03561 0.03926 0.04087 0.04811 0.05390 Eigenvalues --- 0.05762 0.06037 0.06833 0.07411 0.08016 Eigenvalues --- 0.08893 0.09642 0.09806 0.11531 0.12531 Eigenvalues --- 0.12983 0.15916 0.15973 0.16011 0.16599 Eigenvalues --- 0.16861 0.22343 0.25161 0.25515 0.27304 Eigenvalues --- 0.30002 0.32938 0.33656 0.33826 0.33972 Eigenvalues --- 0.34250 0.34274 0.34304 0.34438 0.34490 Eigenvalues --- 0.34812 0.34819 0.34887 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.43654 0.42164 0.34175 0.28319 0.26829 R13 D11 D9 D6 D8 1 -0.25890 0.18841 -0.13237 -0.13206 -0.12969 RFO step: Lambda0=3.317093333D-05 Lambda=-4.92761142D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05212398 RMS(Int)= 0.00231584 Iteration 2 RMS(Cart)= 0.00208784 RMS(Int)= 0.00051530 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00051529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86947 -0.00029 0.00000 -0.00111 -0.00111 2.86837 R2 2.76847 0.00079 0.00000 0.00345 0.00345 2.77192 R3 2.07424 -0.00029 0.00000 -0.00307 -0.00307 2.07117 R4 2.07721 -0.00013 0.00000 0.00117 0.00117 2.07838 R5 2.06161 0.00008 0.00000 -0.00008 -0.00008 2.06153 R6 2.06197 -0.00009 0.00000 0.00004 0.00004 2.06201 R7 2.05932 0.00010 0.00000 0.00037 0.00037 2.05969 R8 2.75646 0.00316 0.00000 0.01867 0.01832 2.77477 R9 2.76011 0.00172 0.00000 0.01462 0.01398 2.77408 R10 2.05285 -0.00015 0.00000 -0.00061 -0.00061 2.05224 R11 2.06815 0.00059 0.00000 0.00188 0.00177 2.06992 R12 2.06290 0.00066 0.00000 0.00348 0.00370 2.06661 R13 5.58387 -0.00055 0.00000 -0.21067 -0.21051 5.37336 R14 6.01191 0.00035 0.00000 -0.08946 -0.08886 5.92305 R15 2.06067 0.00022 0.00000 -0.00045 -0.00045 2.06022 R16 2.07227 0.00182 0.00000 0.00895 0.00865 2.08092 R17 2.05452 -0.00043 0.00000 -0.00005 0.00010 2.05462 R18 5.63342 0.00037 0.00000 -0.13435 -0.13464 5.49878 R19 6.91534 -0.00014 0.00000 0.08460 0.08461 6.99995 A1 2.06805 -0.00024 0.00000 -0.00469 -0.00478 2.06327 A2 1.95580 0.00003 0.00000 0.00404 0.00402 1.95982 A3 1.95084 -0.00022 0.00000 -0.00753 -0.00764 1.94321 A4 1.84220 0.00022 0.00000 0.01632 0.01632 1.85852 A5 1.81284 0.00013 0.00000 -0.01043 -0.01053 1.80231 A6 1.81111 0.00014 0.00000 0.00323 0.00330 1.81441 A7 1.94722 -0.00019 0.00000 0.00115 0.00114 1.94837 A8 1.93952 -0.00020 0.00000 -0.00623 -0.00623 1.93329 A9 1.91167 0.00006 0.00000 0.00015 0.00015 1.91182 A10 1.89536 0.00022 0.00000 0.00180 0.00180 1.89716 A11 1.88358 0.00005 0.00000 -0.00036 -0.00036 1.88322 A12 1.88457 0.00007 0.00000 0.00376 0.00376 1.88833 A13 2.12270 -0.00020 0.00000 -0.01063 -0.01048 2.11222 A14 2.08218 -0.00014 0.00000 -0.00905 -0.00881 2.07337 A15 2.07742 0.00034 0.00000 0.01974 0.01933 2.09675 A16 1.96997 0.00063 0.00000 0.00378 0.00404 1.97402 A17 1.87242 0.00001 0.00000 0.00257 0.00266 1.87508 A18 1.90457 -0.00018 0.00000 -0.00408 -0.00519 1.89938 A19 1.92269 -0.00051 0.00000 -0.00334 -0.00372 1.91896 A20 1.94419 -0.00072 0.00000 -0.01206 -0.01188 1.93231 A21 1.84444 0.00081 0.00000 0.01434 0.01530 1.85973 A22 1.94420 -0.00039 0.00000 0.00860 0.00704 1.95123 A23 1.88874 0.00039 0.00000 0.01460 0.01434 1.90308 A24 1.91809 0.00057 0.00000 0.01363 0.01355 1.93164 A25 1.82603 -0.00001 0.00000 0.00127 0.00031 1.82634 A26 1.99079 -0.00056 0.00000 -0.01435 -0.01407 1.97672 A27 1.86377 -0.00039 0.00000 0.00661 0.00651 1.87029 A28 1.94576 -0.00003 0.00000 0.00435 0.00421 1.94997 A29 1.91144 0.00043 0.00000 -0.01073 -0.01000 1.90144 A30 2.11173 0.00019 0.00000 0.04381 0.04232 2.15405 A31 1.24364 -0.00027 0.00000 -0.03656 -0.03644 1.20720 A32 1.12085 0.00074 0.00000 0.02974 0.02931 1.15016 A33 1.29541 0.00084 0.00000 0.01663 0.01583 1.31124 D1 1.06349 -0.00016 0.00000 -0.03690 -0.03688 1.02662 D2 -1.05457 -0.00017 0.00000 -0.03564 -0.03562 -1.09018 D3 -3.13533 -0.00018 0.00000 -0.03652 -0.03650 3.11136 D4 -3.06767 -0.00002 0.00000 -0.01404 -0.01404 -3.08171 D5 1.09746 -0.00003 0.00000 -0.01278 -0.01278 1.08468 D6 -0.98331 -0.00004 0.00000 -0.01366 -0.01366 -0.99697 D7 -1.04304 0.00004 0.00000 -0.01225 -0.01227 -1.05531 D8 3.12209 0.00003 0.00000 -0.01099 -0.01101 3.11107 D9 1.04132 0.00002 0.00000 -0.01187 -0.01189 1.02943 D10 -0.06625 0.00024 0.00000 -0.04967 -0.04962 -0.11587 D11 3.02958 0.00022 0.00000 -0.04775 -0.04783 2.98176 D12 -2.27379 0.00018 0.00000 -0.06604 -0.06601 -2.33981 D13 0.82205 0.00016 0.00000 -0.06413 -0.06422 0.75782 D14 2.10952 -0.00010 0.00000 -0.07146 -0.07135 2.03818 D15 -1.07782 -0.00013 0.00000 -0.06954 -0.06956 -1.14738 D16 3.06304 0.00004 0.00000 0.02412 0.02355 3.08659 D17 -1.09898 -0.00020 0.00000 0.02405 0.02325 -1.07573 D18 0.89145 0.00066 0.00000 0.04012 0.03994 0.93139 D19 -0.03292 0.00007 0.00000 0.02294 0.02247 -0.01045 D20 2.08825 -0.00017 0.00000 0.02287 0.02217 2.11041 D21 -2.20451 0.00069 0.00000 0.03895 0.03885 -2.16566 D22 2.37519 0.00002 0.00000 0.01059 0.01012 2.38531 D23 -1.91270 -0.00018 0.00000 0.02501 0.02404 -1.88865 D24 0.17555 0.00003 0.00000 0.00473 0.00441 0.17997 D25 -0.81097 -0.00001 0.00000 0.01168 0.01112 -0.79985 D26 1.18434 -0.00021 0.00000 0.02610 0.02504 1.20937 D27 -3.01060 -0.00001 0.00000 0.00581 0.00541 -3.00519 D28 -0.55651 -0.00013 0.00000 -0.05245 -0.05338 -0.60988 D29 1.59407 0.00033 0.00000 -0.04820 -0.04899 1.54508 D30 -2.58701 -0.00032 0.00000 -0.05594 -0.05621 -2.64322 D31 0.71176 0.00013 0.00000 0.00904 0.00846 0.72023 D32 -1.47488 -0.00004 0.00000 0.01561 0.01521 -1.45967 D33 2.72030 0.00047 0.00000 0.01747 0.01696 2.73727 D34 0.18007 0.00049 0.00000 0.05946 0.05906 0.23913 D35 0.12289 -0.00043 0.00000 -0.03035 -0.03082 0.09208 D36 0.53012 -0.00064 0.00000 -0.05707 -0.05760 0.47252 D37 2.56334 -0.00016 0.00000 -0.03810 -0.03912 2.52422 D38 -1.61062 -0.00018 0.00000 -0.03499 -0.03587 -1.64650 D39 1.09266 0.00005 0.00000 -0.00449 -0.00564 1.08702 D40 -1.09238 -0.00025 0.00000 -0.01510 -0.01618 -1.10856 D41 3.13208 -0.00003 0.00000 -0.01913 -0.02042 3.11165 D42 -0.94959 0.00056 0.00000 0.06448 0.06480 -0.88479 D43 -0.48767 -0.00088 0.00000 -0.04975 -0.05053 -0.53820 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.185488 0.001800 NO RMS Displacement 0.051938 0.001200 NO Predicted change in Energy=-2.604761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067237 -0.153390 -0.108582 2 6 0 -0.047408 1.028680 -1.060560 3 1 0 -0.780844 0.913674 -1.859898 4 1 0 0.940825 1.149234 -1.507224 5 1 0 -0.287504 1.940758 -0.514267 6 6 0 0.193734 -1.489056 -0.655848 7 6 0 0.323955 -1.701763 -2.102859 8 1 0 0.569656 -2.727265 -2.362411 9 1 0 -0.628425 -1.417642 -2.563349 10 1 0 1.077314 -1.012535 -2.494493 11 6 0 0.379677 -2.610066 0.273524 12 1 0 -0.160606 -3.491220 -0.073238 13 1 0 1.454127 -2.844194 0.215816 14 1 0 0.127213 -2.361883 1.301529 15 1 0 0.623159 -0.021505 0.732378 16 1 0 -1.050871 -0.264799 0.370666 17 35 0 3.485476 -0.884804 -0.492358 18 17 0 -2.840237 -2.056082 -0.894356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517875 0.000000 3 H 2.171398 1.090916 0.000000 4 H 2.160837 1.091167 1.773136 0.000000 5 H 2.144424 1.089940 1.763238 1.766711 0.000000 6 C 1.466836 2.561433 2.858785 2.871161 3.466304 7 C 2.554923 2.946119 2.849583 2.977163 4.020631 8 H 3.479973 4.022774 3.915713 3.987024 5.093211 9 H 2.817649 2.929240 2.439900 3.188542 3.948901 10 H 2.782211 2.736371 2.750590 2.380457 3.808670 11 C 2.526063 3.899059 4.279609 4.197415 4.666449 12 H 3.339322 4.627863 4.793740 4.980289 5.451329 13 H 3.108087 4.345445 4.839965 4.379477 5.144129 14 H 2.627482 4.135925 4.642032 4.569355 4.688477 15 H 1.096017 2.183386 3.092843 2.547030 2.496779 16 H 1.099831 2.174497 2.537150 3.081042 2.496060 17 Br 3.647468 4.057776 4.827647 3.412113 4.713774 18 Cl 3.453579 4.164526 3.740698 4.994606 4.757693 6 7 8 9 10 6 C 0.000000 7 C 1.468348 0.000000 8 H 2.141690 1.085997 0.000000 9 H 2.078367 1.095356 1.786306 0.000000 10 H 2.094852 1.093601 1.793171 1.754537 0.000000 11 C 1.467982 2.544665 2.645370 3.238209 3.271196 12 H 2.115100 2.748875 2.521353 3.274024 3.679511 13 H 2.045675 2.821115 2.728226 3.754442 3.292831 14 H 2.144195 3.473374 3.708600 4.049675 4.139229 15 H 2.065256 3.309284 4.111170 3.791764 3.406038 16 H 2.025235 3.173853 4.019895 3.180559 3.646563 17 Br 3.350734 3.640927 3.923489 4.636497 3.134343 18 Cl 3.095703 3.405603 3.772670 2.843458 4.358513 11 12 13 14 15 11 C 0.000000 12 H 1.090221 0.000000 13 H 1.101176 1.763394 0.000000 14 H 1.087257 1.802284 1.781039 0.000000 15 H 2.640167 3.647221 2.987460 2.459118 0.000000 16 H 2.748852 3.376302 3.598926 2.579176 1.729856 17 Br 3.634432 4.501442 2.909828 4.083837 3.230809 18 Cl 3.469682 3.148694 4.505015 3.704211 4.333691 16 17 18 16 H 0.000000 17 Br 4.659149 0.000000 18 Cl 2.830337 6.445784 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726905 0.990608 0.803746 2 6 0 -0.585864 2.304964 0.057744 3 1 0 -1.379115 2.436047 -0.679594 4 1 0 0.377622 2.359354 -0.451552 5 1 0 -0.644716 3.133087 0.763944 6 6 0 -0.713467 -0.253093 0.026162 7 6 0 -0.713174 -0.227679 -1.441965 8 1 0 -0.647634 -1.216911 -1.885266 9 1 0 -1.637871 0.264672 -1.761854 10 1 0 0.110927 0.404741 -1.783820 11 6 0 -0.643671 -1.533307 0.741112 12 1 0 -1.336082 -2.254879 0.306966 13 1 0 0.375118 -1.904345 0.548790 14 1 0 -0.786425 -1.434007 1.814372 15 1 0 0.029282 0.874873 1.588628 16 1 0 -1.682298 0.938819 1.346121 17 35 0 2.635753 -0.161096 -0.014868 18 17 0 -3.807746 -0.332473 -0.023949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4621643 0.4399775 0.4086707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.8471037619 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.8163369096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.726905 0.990608 0.803746 2 C 2 1.9255 1.100 -0.585864 2.304964 0.057744 3 H 3 1.4430 1.100 -1.379115 2.436047 -0.679594 4 H 4 1.4430 1.100 0.377622 2.359354 -0.451552 5 H 5 1.4430 1.100 -0.644716 3.133087 0.763944 6 C 6 1.9255 1.100 -0.713467 -0.253093 0.026162 7 C 7 1.9255 1.100 -0.713174 -0.227679 -1.441965 8 H 8 1.4430 1.100 -0.647634 -1.216911 -1.885266 9 H 9 1.4430 1.100 -1.637871 0.264672 -1.761854 10 H 10 1.4430 1.100 0.110927 0.404741 -1.783820 11 C 11 1.9255 1.100 -0.643671 -1.533307 0.741112 12 H 12 1.4430 1.100 -1.336082 -2.254879 0.306966 13 H 13 1.4430 1.100 0.375118 -1.904345 0.548790 14 H 14 1.4430 1.100 -0.786425 -1.434007 1.814372 15 H 15 1.4430 1.100 0.029282 0.874873 1.588628 16 H 16 1.4430 1.100 -1.682298 0.938819 1.346121 17 Br 17 2.0945 1.100 2.635753 -0.161096 -0.014868 18 Cl 18 1.9735 1.100 -3.807746 -0.332473 -0.023949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003663 -0.000293 -0.000960 Ang= 0.44 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 977 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 920 256. Error on total polarization charges = 0.03568 SCF Done: E(RB3LYP) = -3231.79879755 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340695 0.000026056 -0.000062620 2 6 -0.000061498 0.000479149 -0.000040089 3 1 0.000021937 0.000054231 0.000120821 4 1 -0.000144309 0.000183725 -0.000099610 5 1 0.000108471 0.000064558 -0.000090495 6 6 0.000061461 -0.001550164 -0.000547119 7 6 -0.000195690 0.000070479 0.001486796 8 1 -0.000064156 -0.000329443 0.000286367 9 1 0.000685960 -0.000036699 0.000268913 10 1 -0.000312215 -0.000463036 0.000640611 11 6 0.000291737 0.001107895 -0.001816806 12 1 0.000444970 0.000127241 -0.000294533 13 1 -0.001219324 0.000119933 -0.000002476 14 1 -0.000565035 -0.000093894 -0.000258405 15 1 0.000089039 0.000024966 -0.000048821 16 1 -0.000027516 -0.000144615 0.000164317 17 35 0.000439815 0.000436821 -0.000145925 18 17 0.000105657 -0.000077203 0.000439076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816806 RMS 0.000515836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002215018 RMS 0.000466212 Search for a saddle point. Step number 31 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00968 0.00084 0.00206 0.00579 0.00768 Eigenvalues --- 0.00946 0.01876 0.02394 0.02675 0.03422 Eigenvalues --- 0.03562 0.03930 0.04080 0.04826 0.05391 Eigenvalues --- 0.05762 0.06038 0.06846 0.07421 0.08034 Eigenvalues --- 0.08918 0.09693 0.09869 0.11534 0.12596 Eigenvalues --- 0.12985 0.15925 0.15974 0.16011 0.16668 Eigenvalues --- 0.16977 0.22357 0.25165 0.25697 0.27309 Eigenvalues --- 0.30009 0.33033 0.33644 0.33834 0.33967 Eigenvalues --- 0.34250 0.34274 0.34299 0.34436 0.34489 Eigenvalues --- 0.34812 0.34820 0.34887 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 -0.42878 -0.41280 -0.33564 0.30151 -0.27384 D15 D11 D9 D6 D8 1 -0.25786 -0.18070 0.13332 0.13280 0.13062 RFO step: Lambda0=8.218212128D-06 Lambda=-3.22718552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03499937 RMS(Int)= 0.00087971 Iteration 2 RMS(Cart)= 0.00092680 RMS(Int)= 0.00032965 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86837 0.00067 0.00000 0.00174 0.00174 2.87010 R2 2.77192 0.00055 0.00000 0.00010 0.00010 2.77202 R3 2.07117 0.00002 0.00000 -0.00032 -0.00032 2.07085 R4 2.07838 0.00011 0.00000 0.00063 0.00063 2.07901 R5 2.06153 -0.00011 0.00000 -0.00021 -0.00021 2.06132 R6 2.06201 -0.00007 0.00000 -0.00015 -0.00015 2.06186 R7 2.05969 -0.00001 0.00000 -0.00004 -0.00004 2.05965 R8 2.77477 -0.00222 0.00000 -0.01224 -0.01202 2.76275 R9 2.77408 -0.00217 0.00000 -0.00744 -0.00778 2.76630 R10 2.05224 0.00023 0.00000 0.00052 0.00052 2.05276 R11 2.06992 -0.00046 0.00000 -0.00072 -0.00060 2.06933 R12 2.06661 -0.00053 0.00000 -0.00228 -0.00228 2.06432 R13 5.37336 0.00013 0.00000 0.06041 0.06056 5.43392 R14 5.92305 -0.00019 0.00000 -0.00766 -0.00757 5.91548 R15 2.06022 -0.00022 0.00000 -0.00120 -0.00120 2.05902 R16 2.08092 -0.00084 0.00000 -0.00350 -0.00366 2.07726 R17 2.05462 0.00022 0.00000 -0.00014 0.00001 2.05463 R18 5.49878 0.00046 0.00000 0.08086 0.08087 5.57965 R19 6.99995 -0.00059 0.00000 -0.16689 -0.16708 6.83286 A1 2.06327 0.00094 0.00000 0.00314 0.00314 2.06641 A2 1.95982 -0.00021 0.00000 -0.00010 -0.00010 1.95972 A3 1.94321 -0.00018 0.00000 -0.00021 -0.00021 1.94300 A4 1.85852 -0.00039 0.00000 -0.00090 -0.00090 1.85762 A5 1.80231 -0.00036 0.00000 -0.00272 -0.00272 1.79959 A6 1.81441 0.00010 0.00000 0.00030 0.00030 1.81471 A7 1.94837 -0.00007 0.00000 0.00076 0.00076 1.94913 A8 1.93329 0.00033 0.00000 0.00040 0.00040 1.93369 A9 1.91182 0.00010 0.00000 0.00002 0.00002 1.91185 A10 1.89716 -0.00011 0.00000 0.00007 0.00007 1.89723 A11 1.88322 -0.00005 0.00000 -0.00101 -0.00101 1.88221 A12 1.88833 -0.00021 0.00000 -0.00031 -0.00031 1.88801 A13 2.11222 0.00086 0.00000 0.00571 0.00576 2.11798 A14 2.07337 0.00019 0.00000 0.00299 0.00305 2.07643 A15 2.09675 -0.00105 0.00000 -0.00862 -0.00873 2.08803 A16 1.97402 -0.00012 0.00000 -0.00317 -0.00281 1.97120 A17 1.87508 0.00006 0.00000 -0.00050 -0.00052 1.87456 A18 1.89938 -0.00011 0.00000 0.00369 0.00343 1.90282 A19 1.91896 0.00012 0.00000 0.00043 0.00013 1.91909 A20 1.93231 0.00023 0.00000 0.00577 0.00550 1.93781 A21 1.85973 -0.00020 0.00000 -0.00662 -0.00613 1.85360 A22 1.95123 0.00025 0.00000 -0.00097 -0.00126 1.94997 A23 1.90308 0.00051 0.00000 0.00722 0.00692 1.91000 A24 1.93164 -0.00008 0.00000 0.00259 0.00218 1.93382 A25 1.82634 0.00013 0.00000 0.00261 0.00225 1.82860 A26 1.97672 -0.00006 0.00000 0.00095 0.00133 1.97805 A27 1.87029 -0.00006 0.00000 -0.00303 -0.00266 1.86762 A28 1.94997 0.00026 0.00000 -0.00140 -0.00139 1.94858 A29 1.90144 -0.00021 0.00000 -0.00182 -0.00183 1.89960 A30 2.15405 0.00035 0.00000 0.00079 -0.00078 2.15326 A31 1.20720 0.00030 0.00000 0.06527 0.06513 1.27233 A32 1.15016 -0.00117 0.00000 0.00125 0.00116 1.15132 A33 1.31124 -0.00083 0.00000 0.00645 0.00574 1.31698 D1 1.02662 0.00007 0.00000 -0.01667 -0.01667 1.00994 D2 -1.09018 0.00003 0.00000 -0.01756 -0.01756 -1.10774 D3 3.11136 0.00002 0.00000 -0.01744 -0.01744 3.09392 D4 -3.08171 0.00013 0.00000 -0.01532 -0.01532 -3.09703 D5 1.08468 0.00009 0.00000 -0.01621 -0.01621 1.06847 D6 -0.99697 0.00008 0.00000 -0.01609 -0.01609 -1.01306 D7 -1.05531 -0.00000 0.00000 -0.01515 -0.01515 -1.07046 D8 3.11107 -0.00004 0.00000 -0.01603 -0.01603 3.09504 D9 1.02943 -0.00005 0.00000 -0.01591 -0.01591 1.01352 D10 -0.11587 0.00021 0.00000 -0.00874 -0.00875 -0.12463 D11 2.98176 0.00012 0.00000 -0.00655 -0.00653 2.97522 D12 -2.33981 0.00012 0.00000 -0.01024 -0.01026 -2.35007 D13 0.75782 0.00003 0.00000 -0.00806 -0.00804 0.74978 D14 2.03818 0.00029 0.00000 -0.00919 -0.00921 2.02897 D15 -1.14738 0.00020 0.00000 -0.00701 -0.00699 -1.15437 D16 3.08659 0.00003 0.00000 -0.01186 -0.01197 3.07462 D17 -1.07573 0.00015 0.00000 -0.01367 -0.01394 -1.08966 D18 0.93139 -0.00010 0.00000 -0.01982 -0.01966 0.91173 D19 -0.01045 0.00009 0.00000 -0.01437 -0.01451 -0.02496 D20 2.11041 0.00021 0.00000 -0.01617 -0.01647 2.09395 D21 -2.16566 -0.00005 0.00000 -0.02233 -0.02219 -2.18785 D22 2.38531 0.00038 0.00000 0.06680 0.06673 2.45203 D23 -1.88865 0.00035 0.00000 0.06588 0.06586 -1.82280 D24 0.17997 0.00014 0.00000 0.06583 0.06577 0.24573 D25 -0.79985 0.00034 0.00000 0.06933 0.06928 -0.73057 D26 1.20937 0.00030 0.00000 0.06841 0.06841 1.27778 D27 -3.00519 0.00010 0.00000 0.06836 0.06832 -2.93687 D28 -0.60988 -0.00022 0.00000 0.02577 0.02493 -0.58495 D29 1.54508 -0.00026 0.00000 0.02181 0.02122 1.56631 D30 -2.64322 -0.00003 0.00000 0.02505 0.02427 -2.61895 D31 0.72023 0.00014 0.00000 -0.01381 -0.01354 0.70668 D32 -1.45967 0.00021 0.00000 -0.01629 -0.01616 -1.47583 D33 2.73727 0.00005 0.00000 -0.01602 -0.01566 2.72161 D34 0.23913 -0.00038 0.00000 -0.03155 -0.03199 0.20714 D35 0.09208 0.00041 0.00000 0.00060 -0.00004 0.09204 D36 0.47252 0.00003 0.00000 -0.07669 -0.07623 0.39629 D37 2.52422 -0.00003 0.00000 -0.07385 -0.07387 2.45035 D38 -1.64650 0.00014 0.00000 -0.07833 -0.07812 -1.72461 D39 1.08702 0.00017 0.00000 -0.02144 -0.02235 1.06467 D40 -1.10856 0.00011 0.00000 -0.02456 -0.02524 -1.13379 D41 3.11165 0.00016 0.00000 -0.01882 -0.01996 3.09169 D42 -0.88479 -0.00030 0.00000 0.05853 0.05883 -0.82596 D43 -0.53820 0.00076 0.00000 0.04537 0.04537 -0.49283 Item Value Threshold Converged? Maximum Force 0.002215 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.160512 0.001800 NO RMS Displacement 0.034728 0.001200 NO Predicted change in Energy=-1.746748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061065 -0.158081 -0.112733 2 6 0 -0.025118 1.029373 -1.058987 3 1 0 -0.742450 0.917672 -1.873117 4 1 0 0.971333 1.154796 -1.485396 5 1 0 -0.278228 1.938218 -0.513222 6 6 0 0.191422 -1.494979 -0.661115 7 6 0 0.319215 -1.714914 -2.100803 8 1 0 0.570195 -2.741590 -2.351663 9 1 0 -0.636320 -1.440847 -2.560100 10 1 0 1.060803 -1.020711 -2.502611 11 6 0 0.369325 -2.617700 0.261241 12 1 0 -0.119635 -3.513399 -0.120654 13 1 0 1.450677 -2.815143 0.257127 14 1 0 0.057298 -2.393125 1.278269 15 1 0 0.624028 -0.035750 0.733767 16 1 0 -1.049461 -0.264301 0.358596 17 35 0 3.466782 -0.799865 -0.512260 18 17 0 -2.856797 -2.033512 -0.831872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518794 0.000000 3 H 2.172667 1.090803 0.000000 4 H 2.161873 1.091087 1.773022 0.000000 5 H 2.145232 1.089918 1.762478 1.766429 0.000000 6 C 1.466891 2.564673 2.856913 2.882535 3.468326 7 C 2.553578 2.955513 2.847715 3.006530 4.027744 8 H 3.476466 4.030580 3.916917 4.011628 5.099048 9 H 2.822413 2.954471 2.458825 3.236805 3.966865 10 H 2.777451 2.732420 2.721270 2.403240 3.808665 11 C 2.524840 3.898683 4.276725 4.200581 4.666423 12 H 3.355838 4.639631 4.805561 4.984454 5.468033 13 H 3.079308 4.323243 4.825106 4.361946 5.116345 14 H 2.635208 4.145244 4.640281 4.589232 4.699207 15 H 1.095847 2.183998 3.093884 2.542185 2.503118 16 H 1.100164 2.175411 2.543985 3.081842 2.491175 17 Br 3.607937 3.979747 4.745471 3.315864 4.639202 18 Cl 3.442458 4.177469 3.776789 5.024637 4.746071 6 7 8 9 10 6 C 0.000000 7 C 1.461986 0.000000 8 H 2.134352 1.086272 0.000000 9 H 2.072253 1.095040 1.786353 0.000000 10 H 2.090899 1.092392 1.795803 1.749299 0.000000 11 C 1.463862 2.529187 2.623541 3.218116 3.266098 12 H 2.112552 2.710743 2.459463 3.242427 3.644262 13 H 2.042480 2.837349 2.754350 3.765769 3.314837 14 H 2.141464 3.456400 3.682513 4.015099 4.145552 15 H 2.064508 3.308669 4.104187 3.796359 3.411021 16 H 2.023406 3.166417 4.013198 3.173915 3.634815 17 Br 3.351615 3.642522 3.942577 4.630330 3.130336 18 Cl 3.100132 3.434930 3.815156 2.875507 4.377754 11 12 13 14 15 11 C 0.000000 12 H 1.089588 0.000000 13 H 1.099238 1.759590 0.000000 14 H 1.087263 1.800918 1.778296 0.000000 15 H 2.637161 3.657473 2.938632 2.484931 0.000000 16 H 2.749712 3.413341 3.573203 2.569554 1.730189 17 Br 3.673836 4.514311 2.952623 4.167620 3.196514 18 Cl 3.456014 3.191858 4.511230 3.615794 4.307949 16 17 18 16 H 0.000000 17 Br 4.630515 0.000000 18 Cl 2.795315 6.450712 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706951 0.964747 0.785056 2 6 0 -0.516147 2.279294 0.048648 3 1 0 -1.284035 2.430632 -0.711152 4 1 0 0.463000 2.315759 -0.431363 5 1 0 -0.578916 3.105960 0.756182 6 6 0 -0.719014 -0.276956 0.004161 7 6 0 -0.707555 -0.256358 -1.457635 8 1 0 -0.651672 -1.249268 -1.894663 9 1 0 -1.624178 0.245167 -1.785335 10 1 0 0.120676 0.369104 -1.798445 11 6 0 -0.689560 -1.558924 0.710264 12 1 0 -1.345664 -2.282104 0.226794 13 1 0 0.339549 -1.924355 0.584890 14 1 0 -0.903768 -1.470504 1.772543 15 1 0 0.032782 0.823203 1.581072 16 1 0 -1.672476 0.937679 1.311733 17 35 0 2.630440 -0.156831 -0.003040 18 17 0 -3.819137 -0.277824 -0.002872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4941407 0.4400812 0.4093098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.5345097710 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 542.5036860734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706951 0.964747 0.785056 2 C 2 1.9255 1.100 -0.516147 2.279294 0.048648 3 H 3 1.4430 1.100 -1.284035 2.430632 -0.711152 4 H 4 1.4430 1.100 0.463000 2.315759 -0.431363 5 H 5 1.4430 1.100 -0.578916 3.105960 0.756182 6 C 6 1.9255 1.100 -0.719014 -0.276956 0.004161 7 C 7 1.9255 1.100 -0.707555 -0.256358 -1.457635 8 H 8 1.4430 1.100 -0.651672 -1.249268 -1.894663 9 H 9 1.4430 1.100 -1.624178 0.245167 -1.785335 10 H 10 1.4430 1.100 0.120676 0.369104 -1.798445 11 C 11 1.9255 1.100 -0.689560 -1.558924 0.710264 12 H 12 1.4430 1.100 -1.345664 -2.282104 0.226794 13 H 13 1.4430 1.100 0.339549 -1.924355 0.584890 14 H 14 1.4430 1.100 -0.903768 -1.470504 1.772543 15 H 15 1.4430 1.100 0.032782 0.823203 1.581072 16 H 16 1.4430 1.100 -1.672476 0.937679 1.311733 17 Br 17 2.0945 1.100 2.630440 -0.156831 -0.003040 18 Cl 18 1.9735 1.100 -3.819137 -0.277824 -0.002872 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.24D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000116 0.000777 0.004154 Ang= -0.48 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 961 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 973 961. Error on total polarization charges = 0.03569 SCF Done: E(RB3LYP) = -3231.79895030 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107540 0.000189507 0.000367851 2 6 -0.000079616 0.000001664 -0.000044196 3 1 -0.000135668 0.000001843 0.000080756 4 1 0.000011587 -0.000141149 -0.000036335 5 1 0.000093160 0.000031088 0.000045074 6 6 0.000004360 0.000263070 0.000851282 7 6 0.000182737 -0.000001835 -0.001415636 8 1 -0.000057739 0.000043719 -0.000234764 9 1 -0.000162965 -0.000129507 0.000120191 10 1 0.000321925 -0.000224603 0.000229057 11 6 -0.001724652 -0.000369601 0.000462831 12 1 0.000239453 -0.000062082 -0.000091926 13 1 0.000477286 0.000301437 -0.000262952 14 1 -0.000022449 0.000128567 -0.000058147 15 1 0.000033073 0.000196669 -0.000047283 16 1 0.000039233 -0.000074106 -0.000078682 17 35 0.000450784 0.000071250 -0.000072995 18 17 0.000221952 -0.000225930 0.000185876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724652 RMS 0.000375448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269382 RMS 0.000226234 Search for a saddle point. Step number 32 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00940 0.00055 0.00276 0.00519 0.00767 Eigenvalues --- 0.00947 0.01862 0.02409 0.02674 0.03442 Eigenvalues --- 0.03582 0.03927 0.04104 0.04841 0.05388 Eigenvalues --- 0.05762 0.06037 0.06808 0.07439 0.08045 Eigenvalues --- 0.08955 0.09721 0.10028 0.11647 0.12610 Eigenvalues --- 0.12984 0.15930 0.15974 0.16012 0.16824 Eigenvalues --- 0.17057 0.22363 0.25169 0.25927 0.27343 Eigenvalues --- 0.30013 0.33121 0.33686 0.33840 0.33998 Eigenvalues --- 0.34250 0.34277 0.34320 0.34441 0.34492 Eigenvalues --- 0.34812 0.34819 0.34889 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 -0.42082 -0.40549 -0.32962 0.31221 -0.25003 D15 D11 D9 D6 D8 1 -0.23470 -0.15883 0.13419 0.13308 0.13154 RFO step: Lambda0=6.385932740D-06 Lambda=-7.19814658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02550567 RMS(Int)= 0.00050182 Iteration 2 RMS(Cart)= 0.00052274 RMS(Int)= 0.00018000 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87010 -0.00012 0.00000 -0.00054 -0.00054 2.86956 R2 2.77202 0.00029 0.00000 0.00040 0.00040 2.77242 R3 2.07085 0.00000 0.00000 -0.00081 -0.00081 2.07004 R4 2.07901 -0.00006 0.00000 0.00066 0.00066 2.07967 R5 2.06132 0.00003 0.00000 0.00009 0.00009 2.06141 R6 2.06186 0.00001 0.00000 0.00013 0.00013 2.06198 R7 2.05965 0.00003 0.00000 0.00013 0.00013 2.05977 R8 2.76275 0.00127 0.00000 0.00707 0.00708 2.76984 R9 2.76630 0.00003 0.00000 0.00088 0.00074 2.76704 R10 2.05276 -0.00000 0.00000 -0.00003 -0.00003 2.05273 R11 2.06933 0.00005 0.00000 0.00164 0.00167 2.07100 R12 2.06432 0.00013 0.00000 -0.00005 0.00003 2.06436 R13 5.43392 0.00011 0.00000 0.01465 0.01471 5.44863 R14 5.91548 0.00017 0.00000 -0.02119 -0.02103 5.89445 R15 2.05902 -0.00002 0.00000 -0.00090 -0.00090 2.05812 R16 2.07726 0.00068 0.00000 0.00335 0.00315 2.08041 R17 2.05463 -0.00002 0.00000 -0.00021 -0.00019 2.05444 R18 5.57965 0.00023 0.00000 0.02578 0.02569 5.60534 R19 6.83286 -0.00030 0.00000 -0.11334 -0.11339 6.71947 A1 2.06641 -0.00011 0.00000 -0.00216 -0.00217 2.06423 A2 1.95972 -0.00004 0.00000 0.00050 0.00050 1.96022 A3 1.94300 -0.00001 0.00000 -0.00127 -0.00129 1.94171 A4 1.85762 0.00012 0.00000 0.00560 0.00560 1.86323 A5 1.79959 0.00004 0.00000 -0.00415 -0.00416 1.79544 A6 1.81471 0.00004 0.00000 0.00178 0.00178 1.81649 A7 1.94913 -0.00007 0.00000 0.00074 0.00074 1.94987 A8 1.93369 -0.00012 0.00000 -0.00344 -0.00345 1.93024 A9 1.91185 0.00001 0.00000 -0.00029 -0.00029 1.91156 A10 1.89723 0.00010 0.00000 0.00140 0.00140 1.89863 A11 1.88221 0.00003 0.00000 -0.00012 -0.00012 1.88209 A12 1.88801 0.00006 0.00000 0.00185 0.00185 1.88987 A13 2.11798 0.00016 0.00000 -0.00185 -0.00180 2.11618 A14 2.07643 -0.00015 0.00000 -0.00361 -0.00356 2.07287 A15 2.08803 -0.00001 0.00000 0.00546 0.00535 2.09338 A16 1.97120 0.00030 0.00000 0.00310 0.00319 1.97439 A17 1.87456 -0.00018 0.00000 -0.00532 -0.00528 1.86928 A18 1.90282 -0.00013 0.00000 0.00284 0.00264 1.90545 A19 1.91909 -0.00024 0.00000 -0.00447 -0.00457 1.91453 A20 1.93781 -0.00022 0.00000 -0.00164 -0.00170 1.93611 A21 1.85360 0.00048 0.00000 0.00557 0.00579 1.85940 A22 1.94997 -0.00005 0.00000 0.00088 0.00082 1.95079 A23 1.91000 0.00041 0.00000 0.00601 0.00582 1.91582 A24 1.93382 0.00019 0.00000 0.00579 0.00581 1.93963 A25 1.82860 -0.00050 0.00000 -0.00499 -0.00562 1.82298 A26 1.97805 0.00010 0.00000 -0.00189 -0.00172 1.97633 A27 1.86762 -0.00006 0.00000 0.00103 0.00118 1.86881 A28 1.94858 0.00004 0.00000 0.00219 0.00212 1.95070 A29 1.89960 0.00019 0.00000 -0.00265 -0.00236 1.89724 A30 2.15326 0.00063 0.00000 0.01733 0.01616 2.16943 A31 1.27233 -0.00029 0.00000 0.03456 0.03442 1.30675 A32 1.15132 -0.00010 0.00000 0.00988 0.00955 1.16087 A33 1.31698 0.00024 0.00000 0.00948 0.00930 1.32628 D1 1.00994 0.00004 0.00000 -0.01168 -0.01168 0.99826 D2 -1.10774 0.00005 0.00000 -0.01158 -0.01158 -1.11932 D3 3.09392 0.00005 0.00000 -0.01155 -0.01155 3.08237 D4 -3.09703 0.00008 0.00000 -0.00507 -0.00507 -3.10210 D5 1.06847 0.00008 0.00000 -0.00497 -0.00497 1.06350 D6 -1.01306 0.00008 0.00000 -0.00494 -0.00494 -1.01800 D7 -1.07046 0.00009 0.00000 -0.00335 -0.00335 -1.07381 D8 3.09504 0.00009 0.00000 -0.00325 -0.00325 3.09179 D9 1.01352 0.00009 0.00000 -0.00322 -0.00322 1.01030 D10 -0.12463 0.00016 0.00000 -0.01740 -0.01737 -0.14199 D11 2.97522 0.00010 0.00000 -0.01733 -0.01736 2.95786 D12 -2.35007 0.00020 0.00000 -0.02147 -0.02144 -2.37151 D13 0.74978 0.00014 0.00000 -0.02141 -0.02144 0.72834 D14 2.02897 0.00010 0.00000 -0.02375 -0.02371 2.00526 D15 -1.15437 0.00005 0.00000 -0.02368 -0.02371 -1.17808 D16 3.07462 -0.00001 0.00000 -0.00698 -0.00704 3.06758 D17 -1.08966 -0.00024 0.00000 -0.01430 -0.01439 -1.10405 D18 0.91173 0.00016 0.00000 -0.00914 -0.00905 0.90268 D19 -0.02496 0.00005 0.00000 -0.00684 -0.00683 -0.03179 D20 2.09395 -0.00018 0.00000 -0.01415 -0.01418 2.07977 D21 -2.18785 0.00022 0.00000 -0.00899 -0.00884 -2.19668 D22 2.45203 0.00020 0.00000 0.04783 0.04787 2.49990 D23 -1.82280 -0.00005 0.00000 0.04904 0.04890 -1.77389 D24 0.24573 -0.00008 0.00000 0.04166 0.04160 0.28734 D25 -0.73057 0.00015 0.00000 0.04773 0.04770 -0.68287 D26 1.27778 -0.00010 0.00000 0.04894 0.04873 1.32651 D27 -2.93687 -0.00013 0.00000 0.04155 0.04144 -2.89544 D28 -0.58495 -0.00018 0.00000 0.00610 0.00586 -0.57909 D29 1.56631 -0.00007 0.00000 0.00376 0.00365 1.56995 D30 -2.61895 -0.00018 0.00000 0.00263 0.00251 -2.61644 D31 0.70668 0.00012 0.00000 0.00319 0.00319 0.70988 D32 -1.47583 -0.00002 0.00000 -0.00165 -0.00158 -1.47741 D33 2.72161 0.00010 0.00000 0.00127 0.00136 2.72297 D34 0.20714 0.00028 0.00000 -0.00317 -0.00320 0.20394 D35 0.09204 -0.00025 0.00000 -0.02148 -0.02157 0.07047 D36 0.39629 -0.00011 0.00000 -0.06953 -0.06949 0.32679 D37 2.45035 -0.00016 0.00000 -0.06487 -0.06504 2.38531 D38 -1.72461 -0.00004 0.00000 -0.06313 -0.06314 -1.78775 D39 1.06467 0.00034 0.00000 -0.00778 -0.00784 1.05683 D40 -1.13379 -0.00002 0.00000 -0.01589 -0.01608 -1.14987 D41 3.09169 -0.00009 0.00000 -0.01680 -0.01731 3.07438 D42 -0.82596 -0.00007 0.00000 0.06358 0.06399 -0.76197 D43 -0.49283 -0.00010 0.00000 0.01213 0.01209 -0.48073 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.085232 0.001800 NO RMS Displacement 0.025507 0.001200 NO Predicted change in Energy=-3.404003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063526 -0.159928 -0.111647 2 6 0 -0.002930 1.028665 -1.054746 3 1 0 -0.700596 0.920177 -1.886281 4 1 0 1.004827 1.149921 -1.455171 5 1 0 -0.267350 1.937038 -0.513443 6 6 0 0.185440 -1.496971 -0.661852 7 6 0 0.310815 -1.713636 -2.106052 8 1 0 0.566147 -2.737658 -2.363221 9 1 0 -0.652570 -1.448954 -2.556482 10 1 0 1.046010 -1.014590 -2.511248 11 6 0 0.361546 -2.618126 0.263373 12 1 0 -0.086050 -3.528426 -0.133082 13 1 0 1.450015 -2.780169 0.294567 14 1 0 0.012195 -2.402417 1.270025 15 1 0 0.604733 -0.042906 0.748395 16 1 0 -1.062882 -0.261978 0.337807 17 35 0 3.463546 -0.774534 -0.554884 18 17 0 -2.857365 -2.059368 -0.801590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518507 0.000000 3 H 2.172973 1.090852 0.000000 4 H 2.159199 1.091154 1.774009 0.000000 5 H 2.144819 1.089985 1.762496 1.767722 0.000000 6 C 1.467104 2.562945 2.850770 2.882150 3.466909 7 C 2.555737 2.953624 2.829880 3.017492 4.024686 8 H 3.480053 4.027548 3.900239 4.016250 5.095996 9 H 2.825912 2.969148 2.462571 3.273225 3.973329 10 H 2.778417 2.719662 2.680399 2.408755 3.798453 11 C 2.522709 3.894787 4.274195 4.191107 4.663525 12 H 3.368641 4.650102 4.820937 4.982455 5.481681 13 H 3.053110 4.294056 4.803518 4.324972 5.084709 14 H 2.635053 4.144528 4.637884 4.585969 4.699975 15 H 1.095416 2.183767 3.094016 2.537443 2.504584 16 H 1.100516 2.174503 2.544663 3.079553 2.488607 17 Br 3.607552 3.939269 4.688789 3.249514 4.612366 18 Cl 3.448106 4.212819 3.834827 5.063915 4.771003 6 7 8 9 10 6 C 0.000000 7 C 1.465734 0.000000 8 H 2.139836 1.086256 0.000000 9 H 2.072242 1.095926 1.784203 0.000000 10 H 2.096076 1.092410 1.794754 1.753821 0.000000 11 C 1.464255 2.536701 2.637262 3.216672 3.276940 12 H 2.116627 2.709903 2.454424 3.243149 3.640961 13 H 2.039727 2.863257 2.801226 3.784372 3.339623 14 H 2.140560 3.458539 3.690492 3.999145 4.158468 15 H 2.068552 3.320481 4.116471 3.805258 3.429893 16 H 2.020602 3.157024 4.009773 3.155024 3.623667 17 Br 3.358472 3.636997 3.939398 4.626407 3.119209 18 Cl 3.097496 3.443620 3.823507 2.883293 4.387576 11 12 13 14 15 11 C 0.000000 12 H 1.089112 0.000000 13 H 1.100907 1.761325 0.000000 14 H 1.087163 1.801737 1.778073 0.000000 15 H 2.631756 3.661014 2.900529 2.488069 0.000000 16 H 2.754264 3.441747 3.557781 2.570272 1.731332 17 Br 3.700105 4.512368 2.966218 4.229907 3.225930 18 Cl 3.436240 3.207058 4.502737 3.555790 4.295893 16 17 18 16 H 0.000000 17 Br 4.641999 0.000000 18 Cl 2.783704 6.454888 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704313 0.966894 0.786515 2 6 0 -0.463966 2.274083 0.052108 3 1 0 -1.202494 2.437172 -0.733982 4 1 0 0.531994 2.286498 -0.393455 5 1 0 -0.534786 3.104759 0.754268 6 6 0 -0.727903 -0.274810 0.005483 7 6 0 -0.702615 -0.251964 -1.459854 8 1 0 -0.650593 -1.243187 -1.901128 9 1 0 -1.618144 0.251775 -1.790168 10 1 0 0.131779 0.368553 -1.794674 11 6 0 -0.724092 -1.554770 0.716631 12 1 0 -1.347087 -2.288749 0.207400 13 1 0 0.316337 -1.906968 0.642748 14 1 0 -0.987089 -1.462368 1.767449 15 1 0 0.008047 0.812171 1.604158 16 1 0 -1.686520 0.962977 1.282891 17 35 0 2.628767 -0.165137 -0.003113 18 17 0 -3.825351 -0.264673 -0.008344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4983071 0.4395934 0.4091928 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.4587588626 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 542.4279358346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.704313 0.966894 0.786515 2 C 2 1.9255 1.100 -0.463966 2.274083 0.052108 3 H 3 1.4430 1.100 -1.202494 2.437172 -0.733982 4 H 4 1.4430 1.100 0.531994 2.286498 -0.393455 5 H 5 1.4430 1.100 -0.534786 3.104759 0.754268 6 C 6 1.9255 1.100 -0.727903 -0.274810 0.005483 7 C 7 1.9255 1.100 -0.702615 -0.251964 -1.459854 8 H 8 1.4430 1.100 -0.650593 -1.243187 -1.901128 9 H 9 1.4430 1.100 -1.618144 0.251775 -1.790168 10 H 10 1.4430 1.100 0.131779 0.368553 -1.794674 11 C 11 1.9255 1.100 -0.724092 -1.554770 0.716631 12 H 12 1.4430 1.100 -1.347087 -2.288749 0.207400 13 H 13 1.4430 1.100 0.316337 -1.906968 0.642748 14 H 14 1.4430 1.100 -0.987089 -1.462368 1.767449 15 H 15 1.4430 1.100 0.008047 0.812171 1.604158 16 H 16 1.4430 1.100 -1.686520 0.962977 1.282891 17 Br 17 2.0945 1.100 2.628767 -0.165137 -0.003113 18 Cl 18 1.9735 1.100 -3.825351 -0.264673 -0.008344 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.27D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.000082 0.000847 0.002865 Ang= 0.34 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 851 315. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 966 950. Error on total polarization charges = 0.03571 SCF Done: E(RB3LYP) = -3231.79897399 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117738 0.000094785 -0.000127400 2 6 -0.000057858 0.000314884 -0.000021503 3 1 -0.000086010 0.000068306 0.000144652 4 1 -0.000117848 -0.000007736 -0.000135062 5 1 0.000169679 0.000067454 -0.000015557 6 6 0.000471815 -0.000276338 -0.000265150 7 6 -0.000288632 0.000218265 0.000192477 8 1 -0.000046677 -0.000148396 0.000326706 9 1 0.000309193 0.000027380 0.000146643 10 1 -0.000180804 -0.000201592 0.000349839 11 6 -0.001031395 -0.000479396 -0.000549339 12 1 0.000243442 -0.000024417 0.000018350 13 1 -0.000013830 0.000447880 -0.000288607 14 1 0.000101604 0.000193997 0.000043076 15 1 0.000007866 0.000094342 0.000027505 16 1 0.000051411 -0.000101525 -0.000031859 17 35 0.000327570 -0.000117210 0.000094058 18 17 0.000258212 -0.000170683 0.000091172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031395 RMS 0.000253484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812991 RMS 0.000205376 Search for a saddle point. Step number 33 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00981 0.00067 0.00253 0.00369 0.00809 Eigenvalues --- 0.00952 0.01841 0.02403 0.02679 0.03464 Eigenvalues --- 0.03597 0.03927 0.04128 0.04850 0.05383 Eigenvalues --- 0.05761 0.06038 0.06641 0.07453 0.08034 Eigenvalues --- 0.08965 0.09725 0.10062 0.11705 0.12580 Eigenvalues --- 0.12985 0.15934 0.15975 0.16012 0.16839 Eigenvalues --- 0.17092 0.22372 0.25165 0.26011 0.27352 Eigenvalues --- 0.30016 0.33199 0.33714 0.33838 0.34007 Eigenvalues --- 0.34250 0.34277 0.34331 0.34444 0.34492 Eigenvalues --- 0.34812 0.34818 0.34890 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 -0.41006 -0.39756 -0.32466 0.28419 -0.21315 D15 D23 D40 D22 D41 1 -0.20066 -0.16590 0.16527 -0.16089 0.15313 RFO step: Lambda0=1.069673312D-05 Lambda=-5.05018041D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989854 RMS(Int)= 0.00005982 Iteration 2 RMS(Cart)= 0.00006646 RMS(Int)= 0.00001537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86956 0.00035 0.00000 0.00115 0.00115 2.87072 R2 2.77242 0.00046 0.00000 -0.00056 -0.00056 2.77186 R3 2.07004 0.00003 0.00000 -0.00014 -0.00014 2.06990 R4 2.07967 -0.00005 0.00000 0.00107 0.00107 2.08074 R5 2.06141 -0.00006 0.00000 -0.00020 -0.00020 2.06121 R6 2.06198 -0.00007 0.00000 -0.00012 -0.00012 2.06186 R7 2.05977 0.00001 0.00000 -0.00005 -0.00005 2.05972 R8 2.76984 -0.00081 0.00000 -0.00533 -0.00534 2.76449 R9 2.76704 -0.00030 0.00000 -0.00148 -0.00149 2.76555 R10 2.05273 0.00005 0.00000 -0.00002 -0.00002 2.05271 R11 2.07100 -0.00033 0.00000 -0.00068 -0.00069 2.07031 R12 2.06436 -0.00018 0.00000 -0.00145 -0.00144 2.06291 R13 5.44863 -0.00005 0.00000 0.01624 0.01624 5.46487 R14 5.89445 0.00017 0.00000 0.01071 0.01073 5.90518 R15 2.05812 -0.00008 0.00000 -0.00039 -0.00039 2.05773 R16 2.08041 0.00000 0.00000 0.00014 0.00013 2.08054 R17 2.05444 0.00012 0.00000 0.00005 0.00004 2.05449 R18 5.60534 -0.00007 0.00000 0.00129 0.00128 5.60662 R19 6.71947 -0.00031 0.00000 0.00077 0.00077 6.72024 A1 2.06423 0.00056 0.00000 0.00264 0.00263 2.06687 A2 1.96022 -0.00012 0.00000 0.00134 0.00133 1.96155 A3 1.94171 -0.00017 0.00000 -0.00126 -0.00126 1.94045 A4 1.86323 -0.00023 0.00000 0.00244 0.00243 1.86565 A5 1.79544 -0.00017 0.00000 -0.00471 -0.00470 1.79073 A6 1.81649 0.00007 0.00000 -0.00131 -0.00131 1.81518 A7 1.94987 -0.00007 0.00000 -0.00026 -0.00026 1.94962 A8 1.93024 0.00015 0.00000 0.00066 0.00066 1.93090 A9 1.91156 0.00007 0.00000 0.00004 0.00004 1.91160 A10 1.89863 -0.00003 0.00000 -0.00006 -0.00006 1.89858 A11 1.88209 -0.00002 0.00000 -0.00011 -0.00011 1.88198 A12 1.88987 -0.00010 0.00000 -0.00030 -0.00030 1.88957 A13 2.11618 0.00019 0.00000 0.00007 0.00007 2.11625 A14 2.07287 0.00026 0.00000 0.00204 0.00204 2.07491 A15 2.09338 -0.00046 0.00000 -0.00202 -0.00203 2.09135 A16 1.97439 -0.00008 0.00000 -0.00431 -0.00431 1.97008 A17 1.86928 0.00008 0.00000 -0.00097 -0.00096 1.86832 A18 1.90545 -0.00012 0.00000 -0.00124 -0.00128 1.90417 A19 1.91453 -0.00002 0.00000 0.00096 0.00095 1.91548 A20 1.93611 0.00005 0.00000 0.00251 0.00251 1.93862 A21 1.85940 0.00011 0.00000 0.00340 0.00342 1.86282 A22 1.95079 -0.00009 0.00000 0.00601 0.00599 1.95678 A23 1.91582 0.00034 0.00000 0.00074 0.00071 1.91652 A24 1.93963 0.00017 0.00000 0.00352 0.00353 1.94317 A25 1.82298 -0.00021 0.00000 -0.00464 -0.00468 1.81830 A26 1.97633 0.00001 0.00000 -0.00016 -0.00017 1.97616 A27 1.86881 -0.00003 0.00000 -0.00060 -0.00060 1.86820 A28 1.95070 0.00012 0.00000 0.00206 0.00205 1.95275 A29 1.89724 -0.00009 0.00000 -0.00082 -0.00078 1.89646 A30 2.16943 0.00052 0.00000 0.01230 0.01226 2.18169 A31 1.30675 -0.00018 0.00000 0.00608 0.00607 1.31282 A32 1.16087 -0.00050 0.00000 -0.00329 -0.00332 1.15755 A33 1.32628 -0.00018 0.00000 -0.00523 -0.00523 1.32105 D1 0.99826 0.00011 0.00000 0.01982 0.01982 1.01808 D2 -1.11932 0.00010 0.00000 0.01961 0.01961 -1.09971 D3 3.08237 0.00008 0.00000 0.01955 0.01954 3.10191 D4 -3.10210 0.00016 0.00000 0.02691 0.02691 -3.07519 D5 1.06350 0.00015 0.00000 0.02670 0.02670 1.09020 D6 -1.01800 0.00013 0.00000 0.02663 0.02664 -0.99136 D7 -1.07381 0.00007 0.00000 0.02529 0.02529 -1.04851 D8 3.09179 0.00005 0.00000 0.02508 0.02508 3.11687 D9 1.01030 0.00004 0.00000 0.02502 0.02502 1.03531 D10 -0.14199 0.00018 0.00000 -0.00964 -0.00963 -0.15163 D11 2.95786 0.00016 0.00000 -0.00744 -0.00744 2.95041 D12 -2.37151 0.00010 0.00000 -0.01583 -0.01583 -2.38734 D13 0.72834 0.00009 0.00000 -0.01363 -0.01364 0.71470 D14 2.00526 0.00017 0.00000 -0.01335 -0.01335 1.99191 D15 -1.17808 0.00016 0.00000 -0.01116 -0.01116 -1.18923 D16 3.06758 0.00005 0.00000 -0.00323 -0.00325 3.06433 D17 -1.10405 0.00002 0.00000 -0.00535 -0.00536 -1.10941 D18 0.90268 0.00013 0.00000 -0.00250 -0.00250 0.90018 D19 -0.03179 0.00004 0.00000 -0.00555 -0.00555 -0.03734 D20 2.07977 0.00002 0.00000 -0.00767 -0.00767 2.07210 D21 -2.19668 0.00013 0.00000 -0.00482 -0.00481 -2.20149 D22 2.49990 0.00014 0.00000 0.00764 0.00764 2.50754 D23 -1.77389 0.00006 0.00000 0.00603 0.00600 -1.76789 D24 0.28734 -0.00018 0.00000 0.00207 0.00206 0.28940 D25 -0.68287 0.00014 0.00000 0.00985 0.00984 -0.67303 D26 1.32651 0.00006 0.00000 0.00825 0.00821 1.33472 D27 -2.89544 -0.00017 0.00000 0.00429 0.00427 -2.89117 D28 -0.57909 -0.00026 0.00000 0.00394 0.00394 -0.57515 D29 1.56995 -0.00032 0.00000 -0.00136 -0.00136 1.56859 D30 -2.61644 -0.00021 0.00000 0.00417 0.00420 -2.61224 D31 0.70988 0.00021 0.00000 0.00978 0.00976 0.71963 D32 -1.47741 0.00036 0.00000 0.01444 0.01443 -1.46297 D33 2.72297 0.00030 0.00000 0.00982 0.00980 2.73276 D34 0.20394 -0.00005 0.00000 -0.00557 -0.00557 0.19837 D35 0.07047 0.00006 0.00000 -0.01081 -0.01079 0.05968 D36 0.32679 -0.00004 0.00000 -0.01235 -0.01238 0.31441 D37 2.38531 0.00004 0.00000 -0.01086 -0.01089 2.37443 D38 -1.78775 0.00011 0.00000 -0.00919 -0.00923 -1.79698 D39 1.05683 0.00028 0.00000 0.00192 0.00193 1.05877 D40 -1.14987 -0.00006 0.00000 -0.00444 -0.00445 -1.15432 D41 3.07438 -0.00003 0.00000 -0.00442 -0.00443 3.06995 D42 -0.76197 -0.00007 0.00000 0.01355 0.01357 -0.74841 D43 -0.48073 0.00009 0.00000 0.00411 0.00407 -0.47666 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.037264 0.001800 NO RMS Displacement 0.009900 0.001200 NO Predicted change in Energy=-2.006004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067463 -0.159555 -0.114327 2 6 0 0.001649 1.032244 -1.053771 3 1 0 -0.703195 0.935567 -1.880560 4 1 0 1.007807 1.142910 -1.461055 5 1 0 -0.247631 1.941794 -0.507343 6 6 0 0.184980 -1.496366 -0.662712 7 6 0 0.310648 -1.714227 -2.103836 8 1 0 0.571875 -2.738263 -2.354917 9 1 0 -0.655233 -1.457856 -2.552839 10 1 0 1.041782 -1.012022 -2.508859 11 6 0 0.361625 -2.617602 0.261064 12 1 0 -0.075702 -3.531801 -0.137302 13 1 0 1.451510 -2.769649 0.295403 14 1 0 0.008332 -2.404200 1.266857 15 1 0 0.587725 -0.043489 0.755751 16 1 0 -1.073103 -0.264697 0.321576 17 35 0 3.475607 -0.777498 -0.562991 18 17 0 -2.869211 -2.069148 -0.795675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519117 0.000000 3 H 2.173252 1.090748 0.000000 4 H 2.160162 1.091092 1.773838 0.000000 5 H 2.145364 1.089956 1.762315 1.767457 0.000000 6 C 1.466805 2.565230 2.861172 2.877529 3.468751 7 C 2.553061 2.956556 2.845898 3.010388 4.028269 8 H 3.475448 4.029251 3.917633 4.006561 5.097848 9 H 2.824430 2.979815 2.486510 3.274398 3.988460 10 H 2.773249 2.716281 2.689387 2.396410 3.793900 11 C 2.523298 3.896120 4.283154 4.186251 4.663661 12 H 3.372334 4.655793 4.836328 4.977875 5.488782 13 H 3.047581 4.286812 4.806890 4.311628 5.072393 14 H 2.636635 4.146626 4.643979 4.585024 4.701167 15 H 1.095344 2.185190 3.094375 2.549164 2.496913 16 H 1.101080 2.174564 2.535127 3.080474 2.497422 17 Br 3.624431 3.947710 4.704568 3.253387 4.610873 18 Cl 3.458405 4.234039 3.859652 5.078515 4.800361 6 7 8 9 10 6 C 0.000000 7 C 1.462906 0.000000 8 H 2.134374 1.086246 0.000000 9 H 2.068821 1.095562 1.784492 0.000000 10 H 2.092118 1.091647 1.795667 1.755154 0.000000 11 C 1.463468 2.532082 2.627189 3.208904 3.273069 12 H 2.118256 2.705568 2.442719 3.236035 3.636254 13 H 2.035518 2.858641 2.792657 3.777783 3.334818 14 H 2.139767 3.453843 3.680547 3.990735 4.154782 15 H 2.070046 3.323458 4.115618 3.806855 3.435389 16 H 2.017078 3.146193 3.998512 3.140144 3.611454 17 Br 3.369709 3.642613 3.935385 4.635324 3.124885 18 Cl 3.110280 3.456697 3.836669 2.891885 4.398680 11 12 13 14 15 11 C 0.000000 12 H 1.088903 0.000000 13 H 1.100975 1.760819 0.000000 14 H 1.087187 1.802833 1.777650 0.000000 15 H 2.630950 3.661420 2.896549 2.483925 0.000000 16 H 2.756496 3.446642 3.556563 2.576922 1.730835 17 Br 3.709708 4.514332 2.966896 4.244585 3.258483 18 Cl 3.443225 3.221258 4.511073 3.556198 4.296582 16 17 18 16 H 0.000000 17 Br 4.662208 0.000000 18 Cl 2.780341 6.479137 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711381 0.973035 0.782984 2 6 0 -0.459284 2.279469 0.049912 3 1 0 -1.200426 2.453193 -0.731279 4 1 0 0.534023 2.281526 -0.401551 5 1 0 -0.516076 3.109299 0.754300 6 6 0 -0.730247 -0.271034 0.006162 7 6 0 -0.701077 -0.253109 -1.456344 8 1 0 -0.642543 -1.247418 -1.889765 9 1 0 -1.619389 0.242614 -1.789838 10 1 0 0.131142 0.369915 -1.789430 11 6 0 -0.728559 -1.549383 0.718595 12 1 0 -1.341430 -2.289317 0.206154 13 1 0 0.315184 -1.893487 0.652732 14 1 0 -0.998471 -1.455951 1.767591 15 1 0 -0.013812 0.819251 1.613361 16 1 0 -1.702086 0.971255 1.263480 17 35 0 2.637869 -0.167831 -0.002797 18 17 0 -3.840485 -0.268275 -0.009747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4960959 0.4366373 0.4064243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4300349017 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.3993085704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.711381 0.973035 0.782984 2 C 2 1.9255 1.100 -0.459284 2.279469 0.049912 3 H 3 1.4430 1.100 -1.200426 2.453193 -0.731279 4 H 4 1.4430 1.100 0.534023 2.281526 -0.401551 5 H 5 1.4430 1.100 -0.516076 3.109299 0.754300 6 C 6 1.9255 1.100 -0.730247 -0.271034 0.006162 7 C 7 1.9255 1.100 -0.701077 -0.253109 -1.456344 8 H 8 1.4430 1.100 -0.642543 -1.247418 -1.889765 9 H 9 1.4430 1.100 -1.619389 0.242614 -1.789838 10 H 10 1.4430 1.100 0.131142 0.369915 -1.789430 11 C 11 1.9255 1.100 -0.728559 -1.549383 0.718595 12 H 12 1.4430 1.100 -1.341430 -2.289317 0.206154 13 H 13 1.4430 1.100 0.315184 -1.893487 0.652732 14 H 14 1.4430 1.100 -0.998471 -1.455951 1.767591 15 H 15 1.4430 1.100 -0.013812 0.819251 1.613361 16 H 16 1.4430 1.100 -1.702086 0.971255 1.263480 17 Br 17 2.0945 1.100 2.637869 -0.167831 -0.002797 18 Cl 18 1.9735 1.100 -3.840485 -0.268275 -0.009747 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.28D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000955 0.000248 0.000184 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1427 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-14 for 973 957. Error on total polarization charges = 0.03579 SCF Done: E(RB3LYP) = -3231.79899273 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103320 0.000070260 0.000212230 2 6 -0.000005270 -0.000071975 -0.000022347 3 1 -0.000080077 -0.000017157 0.000016825 4 1 -0.000037752 0.000016294 -0.000051477 5 1 0.000104403 -0.000002074 0.000036784 6 6 0.000279617 0.000159546 0.000679428 7 6 -0.000035064 -0.000541655 -0.000235144 8 1 -0.000050442 -0.000039552 -0.000205580 9 1 0.000034793 0.000215671 -0.000156794 10 1 -0.000014511 0.000048770 -0.000195871 11 6 -0.000972845 -0.000079975 -0.000015851 12 1 0.000100161 0.000035464 -0.000065463 13 1 0.000231231 0.000359509 -0.000182951 14 1 0.000099041 0.000056542 0.000062101 15 1 0.000056848 0.000115771 -0.000027573 16 1 0.000028522 -0.000050325 -0.000019010 17 35 0.000100804 -0.000138872 0.000116267 18 17 0.000263861 -0.000136241 0.000054427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972845 RMS 0.000216096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753680 RMS 0.000129981 Search for a saddle point. Step number 34 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00907 -0.00006 0.00222 0.00317 0.00856 Eigenvalues --- 0.00954 0.01819 0.02401 0.02676 0.03458 Eigenvalues --- 0.03601 0.03929 0.04128 0.04850 0.05382 Eigenvalues --- 0.05761 0.06038 0.06571 0.07488 0.08027 Eigenvalues --- 0.08979 0.09724 0.10065 0.11706 0.12575 Eigenvalues --- 0.12983 0.15934 0.15975 0.16012 0.16819 Eigenvalues --- 0.17091 0.22379 0.25169 0.26083 0.27386 Eigenvalues --- 0.30019 0.33213 0.33720 0.33835 0.34006 Eigenvalues --- 0.34251 0.34277 0.34333 0.34445 0.34492 Eigenvalues --- 0.34812 0.34817 0.34891 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D23 1 -0.39459 -0.38504 -0.31579 0.24602 -0.19693 D22 D13 D40 D15 D41 1 -0.19455 -0.18681 0.18652 -0.17726 0.17549 RFO step: Lambda0=4.768210155D-06 Lambda=-1.26198818D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.07641447 RMS(Int)= 0.00561826 Iteration 2 RMS(Cart)= 0.00523622 RMS(Int)= 0.00244621 Iteration 3 RMS(Cart)= 0.00003723 RMS(Int)= 0.00244601 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00244601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87072 -0.00006 0.00000 0.00113 0.00113 2.87184 R2 2.77186 0.00012 0.00000 0.00143 0.00143 2.77329 R3 2.06990 0.00002 0.00000 -0.00367 -0.00367 2.06623 R4 2.08074 -0.00002 0.00000 0.00553 0.00553 2.08627 R5 2.06121 0.00004 0.00000 0.00008 0.00008 2.06129 R6 2.06186 -0.00002 0.00000 -0.00026 -0.00026 2.06160 R7 2.05972 -0.00000 0.00000 -0.00010 -0.00010 2.05962 R8 2.76449 0.00075 0.00000 0.01620 0.01397 2.77846 R9 2.76555 -0.00024 0.00000 -0.00657 -0.00791 2.75764 R10 2.05271 0.00007 0.00000 0.00109 0.00109 2.05379 R11 2.07031 -0.00001 0.00000 0.00000 -0.00026 2.07005 R12 2.06291 0.00017 0.00000 0.00024 0.00174 2.06465 R13 5.46487 -0.00005 0.00000 -0.12307 -0.12271 5.34216 R14 5.90518 0.00017 0.00000 -0.06309 -0.06006 5.84512 R15 2.05773 -0.00004 0.00000 -0.00446 -0.00446 2.05327 R16 2.08054 0.00017 0.00000 0.00729 0.00485 2.08539 R17 2.05449 0.00000 0.00000 0.00140 0.00112 2.05561 R18 5.60662 -0.00014 0.00000 -0.15625 -0.15780 5.44882 R19 6.72024 -0.00018 0.00000 -0.14310 -0.14283 6.57741 A1 2.06687 -0.00004 0.00000 -0.00132 -0.00170 2.06516 A2 1.96155 -0.00002 0.00000 0.00673 0.00643 1.96799 A3 1.94045 -0.00002 0.00000 -0.01239 -0.01271 1.92773 A4 1.86565 0.00005 0.00000 0.03105 0.03092 1.89657 A5 1.79073 0.00001 0.00000 -0.02940 -0.02960 1.76113 A6 1.81518 0.00002 0.00000 0.00369 0.00400 1.81918 A7 1.94962 -0.00007 0.00000 -0.00024 -0.00024 1.94937 A8 1.93090 0.00009 0.00000 -0.00248 -0.00248 1.92842 A9 1.91160 -0.00004 0.00000 -0.00326 -0.00326 1.90834 A10 1.89858 0.00000 0.00000 0.00258 0.00258 1.90116 A11 1.88198 0.00005 0.00000 0.00116 0.00116 1.88313 A12 1.88957 -0.00003 0.00000 0.00245 0.00245 1.89202 A13 2.11625 0.00017 0.00000 -0.00424 -0.00382 2.11243 A14 2.07491 -0.00009 0.00000 -0.00885 -0.00826 2.06665 A15 2.09135 -0.00008 0.00000 0.01361 0.01248 2.10383 A16 1.97008 0.00019 0.00000 0.00803 0.00784 1.97792 A17 1.86832 0.00008 0.00000 -0.00998 -0.00801 1.86031 A18 1.90417 -0.00005 0.00000 -0.00955 -0.01437 1.88980 A19 1.91548 -0.00011 0.00000 -0.00397 -0.00463 1.91084 A20 1.93862 -0.00007 0.00000 -0.00441 -0.00278 1.93584 A21 1.86282 -0.00003 0.00000 0.02048 0.02273 1.88555 A22 1.95678 -0.00025 0.00000 0.02297 0.02020 1.97698 A23 1.91652 0.00006 0.00000 0.00986 0.00826 1.92479 A24 1.94317 0.00005 0.00000 0.02190 0.02412 1.96728 A25 1.81830 -0.00024 0.00000 -0.02832 -0.03609 1.78221 A26 1.97616 0.00010 0.00000 -0.00557 -0.00600 1.97016 A27 1.86820 0.00000 0.00000 0.00773 0.00702 1.87522 A28 1.95275 0.00005 0.00000 0.01625 0.01518 1.96794 A29 1.89646 0.00001 0.00000 -0.01580 -0.00937 1.88710 A30 2.18169 0.00032 0.00000 0.09917 0.08629 2.26799 A31 1.31282 -0.00029 0.00000 0.06171 0.05963 1.37246 A32 1.15755 -0.00005 0.00000 0.03670 0.03218 1.18973 A33 1.32105 0.00019 0.00000 0.01789 0.01723 1.33828 D1 1.01808 0.00003 0.00000 0.04622 0.04625 1.06434 D2 -1.09971 0.00001 0.00000 0.04481 0.04485 -1.05486 D3 3.10191 0.00002 0.00000 0.04537 0.04541 -3.13587 D4 -3.07519 0.00006 0.00000 0.09634 0.09635 -2.97884 D5 1.09020 0.00004 0.00000 0.09494 0.09495 1.18515 D6 -0.99136 0.00005 0.00000 0.09549 0.09550 -0.89586 D7 -1.04851 0.00006 0.00000 0.09719 0.09714 -0.95137 D8 3.11687 0.00004 0.00000 0.09578 0.09574 -3.07057 D9 1.03531 0.00005 0.00000 0.09634 0.09629 1.13160 D10 -0.15163 0.00011 0.00000 -0.09414 -0.09342 -0.24505 D11 2.95041 0.00012 0.00000 -0.07853 -0.07922 2.87119 D12 -2.38734 0.00012 0.00000 -0.13120 -0.13073 -2.51808 D13 0.71470 0.00013 0.00000 -0.11559 -0.11653 0.59817 D14 1.99191 0.00007 0.00000 -0.13414 -0.13321 1.85870 D15 -1.18923 0.00008 0.00000 -0.11853 -0.11901 -1.30824 D16 3.06433 0.00002 0.00000 0.01082 0.00868 3.07301 D17 -1.10941 0.00004 0.00000 0.00404 0.00225 -1.10716 D18 0.90018 0.00002 0.00000 0.01798 0.01747 0.91764 D19 -0.03734 0.00001 0.00000 -0.00443 -0.00535 -0.04269 D20 2.07210 0.00004 0.00000 -0.01121 -0.01178 2.06032 D21 -2.20149 0.00001 0.00000 0.00273 0.00343 -2.19806 D22 2.50754 0.00008 0.00000 0.14184 0.14143 2.64897 D23 -1.76789 -0.00003 0.00000 0.14543 0.14035 -1.62755 D24 0.28940 -0.00011 0.00000 0.10604 0.10487 0.39427 D25 -0.67303 0.00009 0.00000 0.15682 0.15518 -0.51785 D26 1.33472 -0.00002 0.00000 0.16041 0.15410 1.48882 D27 -2.89117 -0.00010 0.00000 0.12102 0.11863 -2.77254 D28 -0.57515 -0.00018 0.00000 -0.03496 -0.03644 -0.61159 D29 1.56859 0.00002 0.00000 -0.03378 -0.03461 1.53398 D30 -2.61224 -0.00015 0.00000 -0.02915 -0.02700 -2.63924 D31 0.71963 0.00005 0.00000 0.02307 0.01896 0.73860 D32 -1.46297 -0.00010 0.00000 0.02270 0.02104 -1.44193 D33 2.73276 0.00010 0.00000 0.01742 0.01418 2.74694 D34 0.19837 0.00017 0.00000 0.03223 0.03248 0.23086 D35 0.05968 -0.00012 0.00000 -0.08779 -0.08695 -0.02727 D36 0.31441 -0.00004 0.00000 -0.22650 -0.22902 0.08539 D37 2.37443 -0.00010 0.00000 -0.21174 -0.21594 2.15849 D38 -1.79698 -0.00003 0.00000 -0.19670 -0.19901 -1.99599 D39 1.05877 0.00021 0.00000 -0.03032 -0.02904 1.02972 D40 -1.15432 0.00002 0.00000 -0.06921 -0.07031 -1.22463 D41 3.06995 -0.00002 0.00000 -0.07839 -0.08203 2.98792 D42 -0.74841 -0.00010 0.00000 0.22101 0.22553 -0.52287 D43 -0.47666 -0.00001 0.00000 0.01345 0.01235 -0.46431 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.291445 0.001800 NO RMS Displacement 0.077615 0.001200 NO Predicted change in Energy=-5.906358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085042 -0.160079 -0.111286 2 6 0 0.061585 1.038743 -1.033704 3 1 0 -0.628536 0.985549 -1.876749 4 1 0 1.081611 1.104723 -1.414981 5 1 0 -0.157821 1.950487 -0.478298 6 6 0 0.174255 -1.496422 -0.659635 7 6 0 0.264292 -1.715969 -2.110657 8 1 0 0.526533 -2.736755 -2.376000 9 1 0 -0.719723 -1.471932 -2.525522 10 1 0 0.988945 -1.008137 -2.519989 11 6 0 0.373629 -2.602256 0.271430 12 1 0 0.077397 -3.560731 -0.145877 13 1 0 1.471368 -2.615423 0.383671 14 1 0 -0.064292 -2.415820 1.249558 15 1 0 0.477390 -0.048684 0.819730 16 1 0 -1.133679 -0.268654 0.216441 17 35 0 3.462015 -0.816404 -0.672166 18 17 0 -2.857925 -2.166094 -0.811496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519713 0.000000 3 H 2.173639 1.090789 0.000000 4 H 2.158801 1.090953 1.775397 0.000000 5 H 2.143474 1.089905 1.763049 1.768865 0.000000 6 C 1.467560 2.565089 2.878544 2.856535 3.467612 7 C 2.557403 2.964684 2.854830 3.017992 4.035551 8 H 3.484567 4.033896 3.929246 3.998577 5.102925 9 H 2.819985 3.023152 2.543312 3.334255 4.027383 10 H 2.770289 2.694208 2.646656 2.386170 3.773199 11 C 2.514175 3.880414 4.300157 4.133632 4.644566 12 H 3.404705 4.684404 4.915579 4.938170 5.526242 13 H 2.948916 4.165257 4.741950 4.150487 4.923899 14 H 2.634520 4.142841 4.654189 4.561478 4.696687 15 H 1.093403 2.188746 3.092524 2.586380 2.466790 16 H 1.104008 2.168134 2.491914 3.074933 2.521814 17 Br 3.650611 3.890399 4.629326 3.147829 4.560316 18 Cl 3.493318 4.340956 4.004721 5.155810 4.934351 6 7 8 9 10 6 C 0.000000 7 C 1.470296 0.000000 8 H 2.146726 1.086821 0.000000 9 H 2.069138 1.095424 1.781933 0.000000 10 H 2.088794 1.092566 1.795181 1.770504 0.000000 11 C 1.459281 2.543973 2.655250 3.208737 3.272896 12 H 2.129484 2.701562 2.419526 3.265148 3.603202 13 H 2.005780 2.913370 2.919455 3.817310 3.353706 14 H 2.132421 3.448015 3.687377 3.946105 4.159371 15 H 2.091974 3.378227 4.176222 3.827457 3.512259 16 H 1.996400 3.076431 3.945703 3.022846 3.541245 17 Br 3.357372 3.619932 3.899725 4.620777 3.093104 18 Cl 3.108961 3.411550 3.771986 2.826951 4.365572 11 12 13 14 15 11 C 0.000000 12 H 1.086542 0.000000 13 H 1.103540 1.765555 0.000000 14 H 1.087782 1.810563 1.774219 0.000000 15 H 2.613834 3.664269 2.786806 2.466071 0.000000 16 H 2.778614 3.526435 3.510207 2.611750 1.734326 17 Br 3.690226 4.389072 2.883390 4.322731 3.423906 18 Cl 3.435973 3.317254 4.513656 3.480617 4.274184 16 17 18 16 H 0.000000 17 Br 4.712754 0.000000 18 Cl 2.762238 6.463955 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718943 1.024398 0.796897 2 6 0 -0.360262 2.299697 0.052257 3 1 0 -1.063684 2.506372 -0.755396 4 1 0 0.645648 2.228791 -0.364030 5 1 0 -0.387850 3.141486 0.744011 6 6 0 -0.734485 -0.237945 0.048577 7 6 0 -0.716706 -0.247872 -1.421579 8 1 0 -0.662682 -1.247544 -1.844565 9 1 0 -1.642464 0.237766 -1.748812 10 1 0 0.123508 0.364016 -1.758230 11 6 0 -0.735596 -1.489722 0.798613 12 1 0 -1.220160 -2.300357 0.261358 13 1 0 0.340675 -1.726958 0.854815 14 1 0 -1.110109 -1.374451 1.813365 15 1 0 -0.127772 0.884975 1.706077 16 1 0 -1.762211 1.067507 1.155459 17 35 0 2.621875 -0.197572 -0.023276 18 17 0 -3.841328 -0.291641 -0.052823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4747913 0.4388858 0.4083198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 542.2489957092 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 542.2182013282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.718943 1.024398 0.796897 2 C 2 1.9255 1.100 -0.360262 2.299697 0.052257 3 H 3 1.4430 1.100 -1.063684 2.506372 -0.755396 4 H 4 1.4430 1.100 0.645648 2.228791 -0.364030 5 H 5 1.4430 1.100 -0.387850 3.141486 0.744011 6 C 6 1.9255 1.100 -0.734485 -0.237945 0.048577 7 C 7 1.9255 1.100 -0.716706 -0.247872 -1.421579 8 H 8 1.4430 1.100 -0.662682 -1.247544 -1.844565 9 H 9 1.4430 1.100 -1.642464 0.237766 -1.748812 10 H 10 1.4430 1.100 0.123508 0.364016 -1.758230 11 C 11 1.9255 1.100 -0.735596 -1.489722 0.798613 12 H 12 1.4430 1.100 -1.220160 -2.300357 0.261358 13 H 13 1.4430 1.100 0.340675 -1.726958 0.854815 14 H 14 1.4430 1.100 -1.110109 -1.374451 1.813365 15 H 15 1.4430 1.100 -0.127772 0.884975 1.706077 16 H 16 1.4430 1.100 -1.762211 1.067507 1.155459 17 Br 17 2.0945 1.100 2.621875 -0.197572 -0.023276 18 Cl 18 1.9735 1.100 -3.841328 -0.291641 -0.052823 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.43D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007996 0.000478 0.003624 Ang= 1.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7338288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 974 35. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 5.90D-15 for 886 854. Error on total polarization charges = 0.03582 SCF Done: E(RB3LYP) = -3231.79867959 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001276919 -0.000374021 -0.001272732 2 6 -0.000083824 0.000332098 -0.000066032 3 1 0.000218048 -0.000000159 -0.000056489 4 1 -0.000058083 0.000194590 0.000075754 5 1 -0.000061011 0.000157284 -0.000191964 6 6 -0.000528157 -0.000680928 -0.002340084 7 6 0.001537653 0.001332684 0.003555187 8 1 -0.000157632 0.000117507 0.001141858 9 1 0.000766821 0.001000358 -0.000773486 10 1 -0.001558360 -0.000479018 -0.001337309 11 6 0.000761977 0.000315679 -0.000445280 12 1 -0.000749328 -0.000233703 0.000052984 13 1 0.000416339 -0.000585012 0.000615229 14 1 0.000433401 -0.000486373 0.000134878 15 1 0.000491133 -0.000645954 -0.000258812 16 1 0.000085828 0.000144099 0.000277349 17 35 0.000226009 0.000002497 0.000401434 18 17 -0.000463894 -0.000111627 0.000487516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555187 RMS 0.000849743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434829 RMS 0.000548753 Search for a saddle point. Step number 35 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00894 0.00077 0.00257 0.00317 0.00829 Eigenvalues --- 0.00954 0.01824 0.02396 0.02716 0.03474 Eigenvalues --- 0.03629 0.03935 0.04128 0.04858 0.05382 Eigenvalues --- 0.05762 0.06038 0.06615 0.07505 0.08064 Eigenvalues --- 0.09002 0.09738 0.10405 0.11858 0.12684 Eigenvalues --- 0.12975 0.15935 0.15974 0.16016 0.17105 Eigenvalues --- 0.17329 0.22333 0.25195 0.26245 0.27480 Eigenvalues --- 0.30021 0.33441 0.33788 0.33871 0.34045 Eigenvalues --- 0.34251 0.34278 0.34354 0.34451 0.34495 Eigenvalues --- 0.34812 0.34819 0.34892 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 0.40150 0.39028 0.32022 -0.23900 0.19107 D22 D23 D40 D15 D41 1 0.18731 0.18146 -0.18121 0.17985 -0.16816 RFO step: Lambda0=4.354379722D-06 Lambda=-5.63520704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04941852 RMS(Int)= 0.00240430 Iteration 2 RMS(Cart)= 0.00244481 RMS(Int)= 0.00081905 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00081899 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00081899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87184 0.00068 0.00000 0.00005 0.00005 2.87189 R2 2.77329 -0.00061 0.00000 -0.00154 -0.00154 2.77175 R3 2.06623 -0.00003 0.00000 0.00231 0.00231 2.06854 R4 2.08627 -0.00001 0.00000 -0.00359 -0.00359 2.08268 R5 2.06129 -0.00010 0.00000 -0.00008 -0.00008 2.06121 R6 2.06160 -0.00007 0.00000 0.00006 0.00006 2.06166 R7 2.05962 0.00005 0.00000 0.00011 0.00011 2.05973 R8 2.77846 -0.00343 0.00000 -0.01081 -0.01151 2.76695 R9 2.75764 0.00099 0.00000 0.00651 0.00612 2.76376 R10 2.05379 -0.00043 0.00000 -0.00106 -0.00106 2.05274 R11 2.07005 0.00011 0.00000 0.00053 0.00043 2.07048 R12 2.06465 -0.00078 0.00000 -0.00234 -0.00178 2.06287 R13 5.34216 0.00066 0.00000 0.10115 0.10125 5.44342 R14 5.84512 0.00055 0.00000 0.04327 0.04431 5.88943 R15 2.05327 0.00039 0.00000 0.00322 0.00322 2.05648 R16 2.08539 0.00028 0.00000 -0.00161 -0.00243 2.08295 R17 2.05561 -0.00001 0.00000 -0.00068 -0.00078 2.05483 R18 5.44882 -0.00007 0.00000 0.10266 0.10203 5.55085 R19 6.57741 -0.00012 0.00000 0.04897 0.04908 6.62649 A1 2.06516 0.00063 0.00000 0.00201 0.00184 2.06700 A2 1.96799 0.00022 0.00000 -0.00346 -0.00360 1.96439 A3 1.92773 -0.00017 0.00000 0.00864 0.00849 1.93622 A4 1.89657 -0.00084 0.00000 -0.02211 -0.02216 1.87440 A5 1.76113 0.00000 0.00000 0.01924 0.01915 1.78028 A6 1.81918 0.00008 0.00000 -0.00190 -0.00176 1.81742 A7 1.94937 0.00006 0.00000 -0.00003 -0.00003 1.94935 A8 1.92842 0.00011 0.00000 0.00239 0.00239 1.93081 A9 1.90834 0.00029 0.00000 0.00254 0.00253 1.91087 A10 1.90116 -0.00012 0.00000 -0.00199 -0.00199 1.89917 A11 1.88313 -0.00015 0.00000 -0.00082 -0.00082 1.88231 A12 1.89202 -0.00020 0.00000 -0.00226 -0.00227 1.88975 A13 2.11243 -0.00111 0.00000 0.00084 0.00098 2.11342 A14 2.06665 0.00112 0.00000 0.00669 0.00690 2.07355 A15 2.10383 -0.00001 0.00000 -0.00755 -0.00792 2.09591 A16 1.97792 -0.00095 0.00000 -0.00759 -0.00769 1.97023 A17 1.86031 0.00008 0.00000 0.00262 0.00331 1.86362 A18 1.88980 0.00100 0.00000 0.01736 0.01579 1.90559 A19 1.91084 0.00058 0.00000 0.00360 0.00340 1.91424 A20 1.93584 0.00022 0.00000 0.00068 0.00123 1.93707 A21 1.88555 -0.00095 0.00000 -0.01727 -0.01657 1.86898 A22 1.97698 -0.00021 0.00000 -0.01560 -0.01654 1.96044 A23 1.92479 -0.00079 0.00000 -0.00991 -0.01034 1.91444 A24 1.96728 -0.00036 0.00000 -0.01803 -0.01724 1.95005 A25 1.78221 0.00053 0.00000 0.03001 0.02743 1.80964 A26 1.97016 0.00040 0.00000 0.00466 0.00440 1.97456 A27 1.87522 0.00024 0.00000 -0.00211 -0.00235 1.87287 A28 1.96794 -0.00014 0.00000 -0.01113 -0.01156 1.95638 A29 1.88710 -0.00063 0.00000 0.00133 0.00341 1.89051 A30 2.26799 -0.00067 0.00000 -0.05023 -0.05396 2.21402 A31 1.37246 0.00015 0.00000 -0.02604 -0.02671 1.34575 A32 1.18973 0.00000 0.00000 -0.01477 -0.01650 1.17323 A33 1.33828 -0.00031 0.00000 -0.00923 -0.00941 1.32887 D1 1.06434 0.00011 0.00000 -0.02408 -0.02406 1.04028 D2 -1.05486 0.00016 0.00000 -0.02319 -0.02317 -1.07803 D3 -3.13587 0.00016 0.00000 -0.02345 -0.02343 3.12388 D4 -2.97884 -0.00030 0.00000 -0.05858 -0.05858 -3.03742 D5 1.18515 -0.00026 0.00000 -0.05769 -0.05769 1.12746 D6 -0.89586 -0.00026 0.00000 -0.05796 -0.05796 -0.95382 D7 -0.95137 -0.00018 0.00000 -0.05749 -0.05751 -1.00889 D8 -3.07057 -0.00014 0.00000 -0.05661 -0.05663 -3.12720 D9 1.13160 -0.00014 0.00000 -0.05687 -0.05689 1.07471 D10 -0.24505 0.00009 0.00000 0.05840 0.05864 -0.18641 D11 2.87119 0.00005 0.00000 0.05715 0.05693 2.92812 D12 -2.51808 0.00004 0.00000 0.08355 0.08366 -2.43441 D13 0.59817 -0.00000 0.00000 0.08230 0.08196 0.68012 D14 1.85870 0.00022 0.00000 0.08459 0.08492 1.94362 D15 -1.30824 0.00018 0.00000 0.08334 0.08321 -1.22503 D16 3.07301 0.00019 0.00000 0.00310 0.00235 3.07536 D17 -1.10716 0.00040 0.00000 0.00481 0.00418 -1.10298 D18 0.91764 -0.00018 0.00000 -0.00538 -0.00559 0.91205 D19 -0.04269 0.00022 0.00000 0.00417 0.00386 -0.03883 D20 2.06032 0.00042 0.00000 0.00587 0.00569 2.06601 D21 -2.19806 -0.00015 0.00000 -0.00431 -0.00408 -2.20214 D22 2.64897 -0.00048 0.00000 -0.08986 -0.08997 2.55900 D23 -1.62755 -0.00005 0.00000 -0.08324 -0.08506 -1.71261 D24 0.39427 -0.00031 0.00000 -0.06243 -0.06282 0.33145 D25 -0.51785 -0.00053 0.00000 -0.09097 -0.09153 -0.60937 D26 1.48882 -0.00011 0.00000 -0.08436 -0.08662 1.40221 D27 -2.77254 -0.00037 0.00000 -0.06355 -0.06438 -2.83692 D28 -0.61159 0.00022 0.00000 0.02135 0.02087 -0.59072 D29 1.53398 -0.00054 0.00000 0.01587 0.01558 1.54956 D30 -2.63924 -0.00051 0.00000 0.00835 0.00907 -2.63017 D31 0.73860 0.00003 0.00000 -0.01226 -0.01365 0.72494 D32 -1.44193 0.00038 0.00000 -0.01523 -0.01586 -1.45780 D33 2.74694 0.00014 0.00000 -0.00919 -0.01040 2.73654 D34 0.23086 -0.00061 0.00000 -0.01892 -0.01888 0.21198 D35 -0.02727 0.00078 0.00000 0.05607 0.05640 0.02913 D36 0.08539 0.00020 0.00000 0.13400 0.13293 0.21832 D37 2.15849 0.00015 0.00000 0.12707 0.12557 2.28406 D38 -1.99599 -0.00025 0.00000 0.11326 0.11232 -1.88366 D39 1.02972 -0.00042 0.00000 0.01905 0.01958 1.04930 D40 -1.22463 -0.00014 0.00000 0.05003 0.04970 -1.17493 D41 2.98792 0.00006 0.00000 0.05848 0.05731 3.04523 D42 -0.52287 0.00008 0.00000 -0.13481 -0.13280 -0.65568 D43 -0.46431 0.00032 0.00000 -0.00480 -0.00512 -0.46943 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.188693 0.001800 NO RMS Displacement 0.049765 0.001200 NO Predicted change in Energy=-3.360709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074122 -0.158920 -0.114769 2 6 0 0.020455 1.036398 -1.048514 3 1 0 -0.682202 0.955856 -1.878882 4 1 0 1.030364 1.131411 -1.450138 5 1 0 -0.215623 1.947167 -0.498252 6 6 0 0.185054 -1.494812 -0.662094 7 6 0 0.298286 -1.711520 -2.105742 8 1 0 0.555614 -2.735708 -2.360278 9 1 0 -0.674247 -1.456377 -2.541096 10 1 0 1.027581 -1.011317 -2.517434 11 6 0 0.364505 -2.612916 0.263437 12 1 0 -0.019717 -3.543515 -0.149641 13 1 0 1.459352 -2.715275 0.339560 14 1 0 -0.029917 -2.412761 1.256788 15 1 0 0.548826 -0.044531 0.778011 16 1 0 -1.096264 -0.268379 0.282575 17 35 0 3.477601 -0.800376 -0.602809 18 17 0 -2.863541 -2.108285 -0.786253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519740 0.000000 3 H 2.173610 1.090745 0.000000 4 H 2.160567 1.090983 1.774126 0.000000 5 H 2.145387 1.089964 1.762536 1.767492 0.000000 6 C 1.466746 2.565821 2.870275 2.869252 3.469093 7 C 2.552103 2.957360 2.850915 3.007992 4.029159 8 H 3.475444 4.029380 3.923209 4.001044 5.098163 9 H 2.816133 2.987363 2.501491 3.285199 3.995955 10 H 2.777252 2.713884 2.683444 2.393828 3.791474 11 C 2.521415 3.893210 4.292000 4.171294 4.659515 12 H 3.385212 4.667461 4.865541 4.964765 5.505224 13 H 3.015445 4.251144 4.794261 4.264276 5.024524 14 H 2.638735 4.148934 4.648170 4.583972 4.703576 15 H 1.094626 2.187185 3.094396 2.565028 2.485979 16 H 1.102106 2.172856 2.518352 3.079651 2.508758 17 Br 3.642030 3.940083 4.692193 3.230904 4.604327 18 Cl 3.468686 4.274956 3.916764 5.108706 4.851918 6 7 8 9 10 6 C 0.000000 7 C 1.464208 0.000000 8 H 2.135642 1.086262 0.000000 9 H 2.066525 1.095651 1.783799 0.000000 10 H 2.094256 1.091626 1.794708 1.759220 0.000000 11 C 1.462521 2.535727 2.633531 3.206556 3.276894 12 H 2.121726 2.698826 2.422906 3.240927 3.621506 13 H 2.028960 2.887058 2.847154 3.799375 3.354448 14 H 2.137978 3.450516 3.678356 3.969100 4.162583 15 H 2.075945 3.340308 4.134167 3.808633 3.467541 16 H 2.009555 3.119533 3.975057 3.092338 3.592036 17 Br 3.365505 3.632773 3.920742 4.628729 3.116550 18 Cl 3.112185 3.449003 3.815997 2.880533 4.397859 11 12 13 14 15 11 C 0.000000 12 H 1.088244 0.000000 13 H 1.102252 1.764353 0.000000 14 H 1.087371 1.804647 1.775033 0.000000 15 H 2.625902 3.664241 2.855551 2.484489 0.000000 16 H 2.762438 3.474518 3.538604 2.585452 1.732595 17 Br 3.705003 4.467819 2.937385 4.284923 3.325010 18 Cl 3.431733 3.248460 4.508137 3.506587 4.283720 16 17 18 16 H 0.000000 17 Br 4.689047 0.000000 18 Cl 2.766030 6.477219 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719848 0.993753 0.786473 2 6 0 -0.431354 2.293131 0.052989 3 1 0 -1.160271 2.480826 -0.736426 4 1 0 0.566643 2.272555 -0.387265 5 1 0 -0.477944 3.125233 0.755453 6 6 0 -0.729592 -0.255048 0.017223 7 6 0 -0.700155 -0.241604 -1.446627 8 1 0 -0.645309 -1.237369 -1.877218 9 1 0 -1.620319 0.253013 -1.776936 10 1 0 0.134567 0.376285 -1.782931 11 6 0 -0.734827 -1.527166 0.738788 12 1 0 -1.297195 -2.290796 0.205042 13 1 0 0.323579 -1.834896 0.732476 14 1 0 -1.056434 -1.430379 1.772991 15 1 0 -0.061125 0.842572 1.647539 16 1 0 -1.732670 1.003235 1.220914 17 35 0 2.634990 -0.180346 -0.007844 18 17 0 -3.841383 -0.283916 -0.023069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4838822 0.4369622 0.4064605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4367339329 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.4060080342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.719848 0.993753 0.786473 2 C 2 1.9255 1.100 -0.431354 2.293131 0.052989 3 H 3 1.4430 1.100 -1.160271 2.480826 -0.736426 4 H 4 1.4430 1.100 0.566643 2.272555 -0.387265 5 H 5 1.4430 1.100 -0.477944 3.125233 0.755453 6 C 6 1.9255 1.100 -0.729592 -0.255048 0.017223 7 C 7 1.9255 1.100 -0.700155 -0.241604 -1.446627 8 H 8 1.4430 1.100 -0.645309 -1.237369 -1.877218 9 H 9 1.4430 1.100 -1.620319 0.253013 -1.776936 10 H 10 1.4430 1.100 0.134567 0.376285 -1.782931 11 C 11 1.9255 1.100 -0.734827 -1.527166 0.738788 12 H 12 1.4430 1.100 -1.297195 -2.290796 0.205042 13 H 13 1.4430 1.100 0.323579 -1.834896 0.732476 14 H 14 1.4430 1.100 -1.056434 -1.430379 1.772991 15 H 15 1.4430 1.100 -0.061125 0.842572 1.647539 16 H 16 1.4430 1.100 -1.732670 1.003235 1.220914 17 Br 17 2.0945 1.100 2.634990 -0.180346 -0.007844 18 Cl 18 1.9735 1.100 -3.841383 -0.283916 -0.023069 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.32D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.006222 0.000031 -0.002641 Ang= -0.77 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 981 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 860 246. Error on total polarization charges = 0.03581 SCF Done: E(RB3LYP) = -3231.79898479 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037168 0.000082819 -0.000047995 2 6 0.000012242 -0.000120918 0.000087478 3 1 0.000018145 -0.000020355 -0.000035055 4 1 0.000007497 0.000038742 -0.000007004 5 1 -0.000002306 -0.000015173 -0.000004306 6 6 -0.000121714 0.000206374 -0.000083130 7 6 0.000370876 -0.000643887 0.000540637 8 1 -0.000077288 -0.000060872 -0.000062710 9 1 0.000200509 0.000359924 -0.000408123 10 1 -0.000435991 0.000137527 -0.000261053 11 6 -0.000244325 -0.000102405 -0.000056307 12 1 0.000076766 0.000028029 0.000101101 13 1 -0.000003594 0.000122745 -0.000300262 14 1 0.000105686 0.000066969 0.000062682 15 1 0.000083473 0.000086097 0.000033922 16 1 0.000100417 0.000035834 0.000115815 17 35 -0.000011084 -0.000073557 0.000235972 18 17 -0.000042142 -0.000127892 0.000088339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643887 RMS 0.000188324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298942 RMS 0.000090805 Search for a saddle point. Step number 36 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00897 0.00079 0.00285 0.00314 0.00824 Eigenvalues --- 0.00952 0.01824 0.02396 0.02678 0.03464 Eigenvalues --- 0.03620 0.03936 0.04130 0.04859 0.05382 Eigenvalues --- 0.05761 0.06038 0.06593 0.07505 0.08042 Eigenvalues --- 0.08996 0.09734 0.10217 0.11784 0.12629 Eigenvalues --- 0.12982 0.15934 0.15974 0.16015 0.16977 Eigenvalues --- 0.17195 0.22370 0.25194 0.26188 0.27474 Eigenvalues --- 0.30022 0.33319 0.33753 0.33846 0.34024 Eigenvalues --- 0.34251 0.34278 0.34346 0.34449 0.34493 Eigenvalues --- 0.34812 0.34819 0.34891 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 0.40373 0.39379 0.32208 -0.22465 0.19640 D15 D22 D23 D40 D41 1 0.18647 0.18546 0.18458 -0.17881 -0.16653 RFO step: Lambda0=5.491465226D-07 Lambda=-4.84768444D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01925616 RMS(Int)= 0.00050446 Iteration 2 RMS(Cart)= 0.00050366 RMS(Int)= 0.00019952 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87189 -0.00013 0.00000 -0.00177 -0.00177 2.87012 R2 2.77175 0.00011 0.00000 0.00004 0.00004 2.77179 R3 2.06854 0.00008 0.00000 0.00098 0.00098 2.06953 R4 2.08268 -0.00005 0.00000 -0.00089 -0.00089 2.08179 R5 2.06121 0.00001 0.00000 0.00015 0.00015 2.06136 R6 2.06166 0.00001 0.00000 0.00018 0.00018 2.06184 R7 2.05973 -0.00001 0.00000 -0.00010 -0.00010 2.05963 R8 2.76695 0.00005 0.00000 0.00096 0.00085 2.76781 R9 2.76376 -0.00006 0.00000 0.00013 -0.00002 2.76375 R10 2.05274 0.00005 0.00000 0.00027 0.00027 2.05301 R11 2.07048 0.00006 0.00000 0.00021 0.00022 2.07070 R12 2.06287 -0.00006 0.00000 0.00021 0.00032 2.06320 R13 5.44342 0.00013 0.00000 0.01395 0.01401 5.45743 R14 5.88943 0.00014 0.00000 0.01995 0.02020 5.90963 R15 2.05648 -0.00009 0.00000 0.00049 0.00049 2.05697 R16 2.08295 -0.00012 0.00000 -0.00169 -0.00191 2.08104 R17 2.05483 -0.00000 0.00000 -0.00024 -0.00026 2.05458 R18 5.55085 -0.00018 0.00000 0.01072 0.01059 5.56144 R19 6.62649 -0.00001 0.00000 0.08643 0.08641 6.71290 A1 2.06700 -0.00006 0.00000 -0.00084 -0.00085 2.06615 A2 1.96439 -0.00004 0.00000 -0.00208 -0.00209 1.96230 A3 1.93622 0.00004 0.00000 0.00277 0.00276 1.93898 A4 1.87440 0.00007 0.00000 -0.00300 -0.00300 1.87140 A5 1.78028 0.00004 0.00000 0.00590 0.00590 1.78618 A6 1.81742 -0.00003 0.00000 -0.00229 -0.00228 1.81514 A7 1.94935 -0.00000 0.00000 0.00014 0.00014 1.94948 A8 1.93081 0.00005 0.00000 0.00062 0.00062 1.93144 A9 1.91087 -0.00003 0.00000 -0.00016 -0.00016 1.91072 A10 1.89917 -0.00002 0.00000 -0.00057 -0.00057 1.89860 A11 1.88231 0.00002 0.00000 0.00027 0.00027 1.88258 A12 1.88975 -0.00001 0.00000 -0.00033 -0.00033 1.88942 A13 2.11342 0.00021 0.00000 0.00267 0.00270 2.11611 A14 2.07355 -0.00003 0.00000 0.00004 0.00007 2.07362 A15 2.09591 -0.00018 0.00000 -0.00284 -0.00292 2.09299 A16 1.97023 0.00007 0.00000 0.00384 0.00391 1.97414 A17 1.86362 0.00017 0.00000 0.00279 0.00286 1.86648 A18 1.90559 -0.00002 0.00000 -0.00256 -0.00286 1.90273 A19 1.91424 -0.00005 0.00000 0.00112 0.00102 1.91526 A20 1.93707 0.00011 0.00000 0.00170 0.00170 1.93878 A21 1.86898 -0.00030 0.00000 -0.00749 -0.00724 1.86174 A22 1.96044 -0.00028 0.00000 -0.00163 -0.00177 1.95867 A23 1.91444 -0.00010 0.00000 -0.00325 -0.00341 1.91103 A24 1.95005 0.00008 0.00000 -0.00431 -0.00416 1.94588 A25 1.80964 -0.00009 0.00000 0.00294 0.00222 1.81186 A26 1.97456 0.00002 0.00000 0.00154 0.00160 1.97616 A27 1.87287 0.00001 0.00000 -0.00262 -0.00253 1.87033 A28 1.95638 -0.00000 0.00000 -0.00074 -0.00082 1.95557 A29 1.89051 -0.00003 0.00000 0.00355 0.00400 1.89451 A30 2.21402 0.00008 0.00000 -0.01511 -0.01637 2.19765 A31 1.34575 -0.00014 0.00000 -0.02848 -0.02867 1.31708 A32 1.17323 -0.00007 0.00000 -0.00996 -0.01031 1.16292 A33 1.32887 0.00006 0.00000 -0.00753 -0.00762 1.32125 D1 1.04028 -0.00000 0.00000 -0.00825 -0.00825 1.03203 D2 -1.07803 -0.00001 0.00000 -0.00805 -0.00805 -1.08608 D3 3.12388 -0.00000 0.00000 -0.00793 -0.00793 3.11595 D4 -3.03742 0.00000 0.00000 -0.01543 -0.01543 -3.05284 D5 1.12746 -0.00000 0.00000 -0.01523 -0.01523 1.11223 D6 -0.95382 0.00000 0.00000 -0.01511 -0.01511 -0.96893 D7 -1.00889 -0.00004 0.00000 -0.01781 -0.01781 -1.02670 D8 -3.12720 -0.00005 0.00000 -0.01761 -0.01761 3.13837 D9 1.07471 -0.00004 0.00000 -0.01749 -0.01749 1.05722 D10 -0.18641 0.00005 0.00000 0.01934 0.01939 -0.16702 D11 2.92812 -0.00000 0.00000 0.01358 0.01352 2.94165 D12 -2.43441 0.00009 0.00000 0.02582 0.02586 -2.40855 D13 0.68012 0.00004 0.00000 0.02006 0.02000 0.70012 D14 1.94362 0.00009 0.00000 0.02694 0.02700 1.97062 D15 -1.22503 0.00004 0.00000 0.02118 0.02113 -1.20389 D16 3.07536 -0.00004 0.00000 -0.00498 -0.00510 3.07027 D17 -1.10298 0.00005 0.00000 0.00058 0.00047 -1.10251 D18 0.91205 -0.00022 0.00000 -0.00799 -0.00792 0.90413 D19 -0.03883 0.00001 0.00000 0.00081 0.00079 -0.03804 D20 2.06601 0.00010 0.00000 0.00637 0.00635 2.07236 D21 -2.20214 -0.00017 0.00000 -0.00220 -0.00204 -2.20418 D22 2.55900 0.00008 0.00000 -0.03789 -0.03789 2.52110 D23 -1.71261 0.00008 0.00000 -0.04128 -0.04152 -1.75413 D24 0.33145 -0.00000 0.00000 -0.03451 -0.03459 0.29686 D25 -0.60937 0.00004 0.00000 -0.04350 -0.04359 -0.65296 D26 1.40221 0.00003 0.00000 -0.04690 -0.04722 1.35499 D27 -2.83692 -0.00005 0.00000 -0.04012 -0.04029 -2.87721 D28 -0.59072 -0.00018 0.00000 0.00109 0.00089 -0.58983 D29 1.54956 -0.00002 0.00000 0.00814 0.00802 1.55758 D30 -2.63017 -0.00010 0.00000 0.00636 0.00634 -2.62383 D31 0.72494 0.00005 0.00000 -0.00290 -0.00302 0.72192 D32 -1.45780 -0.00010 0.00000 -0.00716 -0.00715 -1.46495 D33 2.73654 0.00008 0.00000 -0.00488 -0.00490 2.73163 D34 0.21198 0.00004 0.00000 0.00009 0.00011 0.21208 D35 0.02913 0.00003 0.00000 0.02021 0.02011 0.04923 D36 0.21832 0.00006 0.00000 0.07408 0.07391 0.29224 D37 2.28406 0.00011 0.00000 0.06944 0.06913 2.35319 D38 -1.88366 0.00010 0.00000 0.06905 0.06895 -1.81471 D39 1.04930 0.00013 0.00000 0.01238 0.01241 1.06171 D40 -1.17493 0.00001 0.00000 0.01764 0.01747 -1.15746 D41 3.04523 0.00001 0.00000 0.01903 0.01852 3.06375 D42 -0.65568 -0.00016 0.00000 -0.07081 -0.07051 -0.72619 D43 -0.46943 0.00001 0.00000 -0.01090 -0.01090 -0.48032 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.072251 0.001800 NO RMS Displacement 0.019370 0.001200 NO Predicted change in Energy=-2.482584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069196 -0.158549 -0.113910 2 6 0 0.009585 1.033583 -1.051660 3 1 0 -0.698286 0.945025 -1.876874 4 1 0 1.015714 1.135386 -1.461288 5 1 0 -0.229258 1.944265 -0.502556 6 6 0 0.186174 -1.494867 -0.662043 7 6 0 0.304884 -1.714030 -2.105339 8 1 0 0.563519 -2.737674 -2.361351 9 1 0 -0.663348 -1.455160 -2.548312 10 1 0 1.033879 -1.011004 -2.513187 11 6 0 0.364281 -2.613762 0.262777 12 1 0 -0.057951 -3.533497 -0.138025 13 1 0 1.456396 -2.748849 0.304769 14 1 0 0.003127 -2.402278 1.266233 15 1 0 0.571971 -0.041069 0.766118 16 1 0 -1.081758 -0.266072 0.306519 17 35 0 3.472903 -0.791155 -0.568330 18 17 0 -2.870632 -2.094154 -0.799076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518802 0.000000 3 H 2.172940 1.090826 0.000000 4 H 2.160261 1.091080 1.773907 0.000000 5 H 2.144409 1.089910 1.762730 1.767317 0.000000 6 C 1.466769 2.564380 2.865511 2.871439 3.467802 7 C 2.554457 2.957502 2.851161 3.006535 4.029559 8 H 3.478966 4.030448 3.922899 4.001898 5.099428 9 H 2.821441 2.981048 2.492576 3.272888 3.991196 10 H 2.774885 2.713960 2.689115 2.390358 3.791012 11 C 2.521481 3.893158 4.286270 4.177664 4.659789 12 H 3.375053 4.658059 4.846729 4.970136 5.492550 13 H 3.035190 4.270825 4.800721 4.289573 5.051586 14 H 2.635213 4.144613 4.644948 4.580369 4.698410 15 H 1.095146 2.185285 3.093758 2.557791 2.488584 16 H 1.101636 2.173657 2.526066 3.080360 2.503388 17 Br 3.626729 3.944344 4.703767 3.247570 4.603569 18 Cl 3.473336 4.259365 3.888103 5.096287 4.834626 6 7 8 9 10 6 C 0.000000 7 C 1.464660 0.000000 8 H 2.138833 1.086407 0.000000 9 H 2.069124 1.095769 1.784656 0.000000 10 H 2.092716 1.091796 1.796018 1.754732 0.000000 11 C 1.462511 2.533973 2.634596 3.209454 3.274625 12 H 2.119010 2.704151 2.441872 3.239672 3.632693 13 H 2.029941 2.864516 2.811681 3.782461 3.337589 14 H 2.138960 3.454308 3.685905 3.986474 4.157176 15 H 2.074129 3.333977 4.129505 3.809345 3.450794 16 H 2.013877 3.136306 3.991651 3.120746 3.602997 17 Br 3.362526 3.640116 3.932985 4.633551 3.127242 18 Cl 3.118010 3.454666 3.827299 2.887948 4.399613 11 12 13 14 15 11 C 0.000000 12 H 1.088501 0.000000 13 H 1.101239 1.762097 0.000000 14 H 1.087236 1.804253 1.776658 0.000000 15 H 2.629684 3.662149 2.885676 2.479720 0.000000 16 H 2.757642 3.452806 3.550550 2.580970 1.731091 17 Br 3.698131 4.491384 2.942987 4.242722 3.280060 18 Cl 3.444152 3.227983 4.513344 3.552314 4.303081 16 17 18 16 H 0.000000 17 Br 4.667549 0.000000 18 Cl 2.786448 6.480084 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709095 0.984810 0.785160 2 6 0 -0.445510 2.287710 0.050492 3 1 0 -1.187646 2.468893 -0.728166 4 1 0 0.546150 2.279359 -0.404476 5 1 0 -0.490842 3.117874 0.755244 6 6 0 -0.726407 -0.260935 0.011060 7 6 0 -0.704013 -0.245757 -1.453350 8 1 0 -0.649316 -1.239357 -1.889296 9 1 0 -1.623222 0.252255 -1.781601 10 1 0 0.127039 0.377152 -1.790033 11 6 0 -0.724639 -1.535963 0.727467 12 1 0 -1.324636 -2.283782 0.212098 13 1 0 0.324293 -1.866829 0.672718 14 1 0 -1.002845 -1.440064 1.774122 15 1 0 -0.025065 0.833988 1.627004 16 1 0 -1.707731 0.986892 1.250267 17 35 0 2.634982 -0.175072 -0.005400 18 17 0 -3.844268 -0.278709 -0.013756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4883280 0.4367664 0.4064149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4377602534 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.4070418968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.709095 0.984810 0.785160 2 C 2 1.9255 1.100 -0.445510 2.287710 0.050492 3 H 3 1.4430 1.100 -1.187646 2.468893 -0.728166 4 H 4 1.4430 1.100 0.546150 2.279359 -0.404476 5 H 5 1.4430 1.100 -0.490842 3.117874 0.755244 6 C 6 1.9255 1.100 -0.726407 -0.260935 0.011060 7 C 7 1.9255 1.100 -0.704013 -0.245757 -1.453350 8 H 8 1.4430 1.100 -0.649316 -1.239357 -1.889296 9 H 9 1.4430 1.100 -1.623222 0.252255 -1.781601 10 H 10 1.4430 1.100 0.127039 0.377152 -1.790033 11 C 11 1.9255 1.100 -0.724639 -1.535963 0.727467 12 H 12 1.4430 1.100 -1.324636 -2.283782 0.212098 13 H 13 1.4430 1.100 0.324293 -1.866829 0.672718 14 H 14 1.4430 1.100 -1.002845 -1.440064 1.774122 15 H 15 1.4430 1.100 -0.025065 0.833988 1.627004 16 H 16 1.4430 1.100 -1.707731 0.986892 1.250267 17 Br 17 2.0945 1.100 2.634982 -0.175072 -0.005400 18 Cl 18 1.9735 1.100 -3.844268 -0.278709 -0.013756 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.30D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000920 -0.000629 -0.000532 Ang= -0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 981 35. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-13 for 971 955. Error on total polarization charges = 0.03580 SCF Done: E(RB3LYP) = -3231.79900631 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106579 0.000000649 -0.000023251 2 6 -0.000071253 0.000172642 -0.000115640 3 1 -0.000007669 0.000017670 0.000028598 4 1 -0.000011367 0.000010727 0.000025048 5 1 0.000022264 0.000068406 -0.000045262 6 6 0.000181795 -0.000184025 -0.000162039 7 6 -0.000063569 0.000253130 0.000455470 8 1 -0.000073704 0.000053459 0.000232310 9 1 0.000080306 0.000106926 -0.000111211 10 1 -0.000059478 -0.000113137 -0.000228993 11 6 -0.000642971 -0.000087214 -0.000061927 12 1 0.000056712 -0.000075229 -0.000002190 13 1 0.000305996 0.000080413 -0.000075872 14 1 0.000041994 -0.000001798 0.000035869 15 1 0.000067615 -0.000104959 -0.000134617 16 1 0.000005668 -0.000044988 -0.000046338 17 35 0.000099652 -0.000085812 0.000110872 18 17 0.000174587 -0.000066862 0.000119174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642971 RMS 0.000152677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438204 RMS 0.000102025 Search for a saddle point. Step number 37 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00797 0.00076 0.00262 0.00305 0.00781 Eigenvalues --- 0.00945 0.01825 0.02385 0.02487 0.03453 Eigenvalues --- 0.03607 0.03932 0.04105 0.04857 0.05379 Eigenvalues --- 0.05761 0.06038 0.06490 0.07507 0.08025 Eigenvalues --- 0.08989 0.09728 0.10040 0.11708 0.12474 Eigenvalues --- 0.12979 0.15932 0.15972 0.16015 0.16754 Eigenvalues --- 0.17073 0.22380 0.25186 0.26174 0.27479 Eigenvalues --- 0.30022 0.33229 0.33728 0.33835 0.34009 Eigenvalues --- 0.34251 0.34277 0.34334 0.34446 0.34490 Eigenvalues --- 0.34812 0.34818 0.34890 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 -0.40285 -0.39391 -0.32303 0.23866 -0.19281 D15 D23 D40 D22 D41 1 -0.18387 -0.18034 0.18029 -0.17887 0.16978 RFO step: Lambda0=3.479033509D-07 Lambda=-1.09708993D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446053 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87012 0.00026 0.00000 0.00077 0.00077 2.87089 R2 2.77179 0.00002 0.00000 -0.00014 -0.00014 2.77165 R3 2.06953 -0.00008 0.00000 -0.00013 -0.00013 2.06939 R4 2.08179 -0.00001 0.00000 -0.00019 -0.00019 2.08160 R5 2.06136 -0.00002 0.00000 -0.00004 -0.00004 2.06132 R6 2.06184 -0.00003 0.00000 -0.00006 -0.00006 2.06179 R7 2.05963 0.00003 0.00000 0.00010 0.00010 2.05973 R8 2.76781 -0.00044 0.00000 -0.00184 -0.00184 2.76596 R9 2.76375 0.00013 0.00000 0.00085 0.00085 2.76459 R10 2.05301 -0.00012 0.00000 -0.00038 -0.00038 2.05263 R11 2.07070 -0.00002 0.00000 -0.00007 -0.00007 2.07064 R12 2.06320 0.00004 0.00000 -0.00008 -0.00008 2.06312 R13 5.45743 0.00002 0.00000 0.00888 0.00889 5.46632 R14 5.90963 0.00015 0.00000 0.00622 0.00622 5.91585 R15 2.05697 0.00004 0.00000 0.00030 0.00030 2.05727 R16 2.08104 0.00026 0.00000 0.00057 0.00057 2.08161 R17 2.05458 0.00005 0.00000 0.00010 0.00010 2.05467 R18 5.56144 -0.00008 0.00000 -0.00150 -0.00150 5.55994 R19 6.71290 -0.00020 0.00000 -0.00239 -0.00240 6.71051 A1 2.06615 0.00027 0.00000 0.00091 0.00091 2.06706 A2 1.96230 0.00001 0.00000 0.00036 0.00036 1.96266 A3 1.93898 -0.00008 0.00000 0.00017 0.00017 1.93916 A4 1.87140 -0.00020 0.00000 -0.00206 -0.00206 1.86934 A5 1.78618 -0.00010 0.00000 -0.00008 -0.00008 1.78610 A6 1.81514 0.00007 0.00000 0.00062 0.00062 1.81576 A7 1.94948 -0.00001 0.00000 -0.00007 -0.00007 1.94942 A8 1.93144 -0.00001 0.00000 0.00013 0.00013 1.93156 A9 1.91072 0.00009 0.00000 0.00057 0.00057 1.91129 A10 1.89860 0.00002 0.00000 0.00007 0.00007 1.89867 A11 1.88258 -0.00004 0.00000 -0.00022 -0.00022 1.88236 A12 1.88942 -0.00005 0.00000 -0.00051 -0.00051 1.88891 A13 2.11611 -0.00017 0.00000 -0.00058 -0.00058 2.11553 A14 2.07362 0.00021 0.00000 0.00126 0.00125 2.07487 A15 2.09299 -0.00004 0.00000 -0.00061 -0.00061 2.09238 A16 1.97414 -0.00016 0.00000 -0.00277 -0.00277 1.97137 A17 1.86648 0.00006 0.00000 0.00033 0.00033 1.86681 A18 1.90273 0.00013 0.00000 0.00297 0.00297 1.90570 A19 1.91526 0.00003 0.00000 -0.00010 -0.00010 1.91516 A20 1.93878 -0.00001 0.00000 -0.00044 -0.00044 1.93834 A21 1.86174 -0.00004 0.00000 0.00020 0.00020 1.86194 A22 1.95867 -0.00013 0.00000 -0.00248 -0.00248 1.95619 A23 1.91103 -0.00003 0.00000 -0.00313 -0.00313 1.90790 A24 1.94588 0.00003 0.00000 -0.00090 -0.00090 1.94498 A25 1.81186 -0.00007 0.00000 0.00178 0.00177 1.81363 A26 1.97616 0.00010 0.00000 0.00067 0.00067 1.97683 A27 1.87033 -0.00003 0.00000 -0.00074 -0.00074 1.86960 A28 1.95557 0.00003 0.00000 -0.00049 -0.00049 1.95508 A29 1.89451 -0.00008 0.00000 -0.00021 -0.00021 1.89430 A30 2.19765 0.00012 0.00000 -0.00260 -0.00261 2.19504 A31 1.31708 -0.00010 0.00000 -0.00267 -0.00267 1.31441 A32 1.16292 -0.00006 0.00000 -0.00052 -0.00053 1.16239 A33 1.32125 0.00003 0.00000 -0.00006 -0.00006 1.32119 D1 1.03203 0.00002 0.00000 0.00238 0.00238 1.03441 D2 -1.08608 0.00001 0.00000 0.00225 0.00225 -1.08383 D3 3.11595 0.00002 0.00000 0.00244 0.00244 3.11838 D4 -3.05284 -0.00002 0.00000 0.00057 0.00057 -3.05227 D5 1.11223 -0.00003 0.00000 0.00044 0.00044 1.11267 D6 -0.96893 -0.00002 0.00000 0.00063 0.00063 -0.96830 D7 -1.02670 0.00002 0.00000 0.00169 0.00169 -1.02501 D8 3.13837 0.00002 0.00000 0.00155 0.00155 3.13993 D9 1.05722 0.00002 0.00000 0.00174 0.00174 1.05896 D10 -0.16702 0.00007 0.00000 0.00253 0.00253 -0.16449 D11 2.94165 0.00008 0.00000 0.00484 0.00484 2.94648 D12 -2.40855 0.00002 0.00000 0.00319 0.00319 -2.40536 D13 0.70012 0.00003 0.00000 0.00550 0.00550 0.70562 D14 1.97062 0.00005 0.00000 0.00324 0.00324 1.97386 D15 -1.20389 0.00006 0.00000 0.00555 0.00555 -1.19835 D16 3.07027 0.00006 0.00000 0.00322 0.00321 3.07348 D17 -1.10251 0.00004 0.00000 0.00163 0.00163 -1.10089 D18 0.90413 0.00008 0.00000 0.00352 0.00352 0.90764 D19 -0.03804 0.00004 0.00000 0.00085 0.00085 -0.03719 D20 2.07236 0.00002 0.00000 -0.00074 -0.00073 2.07163 D21 -2.20418 0.00007 0.00000 0.00115 0.00116 -2.20303 D22 2.52110 0.00002 0.00000 -0.00815 -0.00815 2.51295 D23 -1.75413 -0.00004 0.00000 -0.00845 -0.00845 -1.76258 D24 0.29686 -0.00012 0.00000 -0.00728 -0.00728 0.28958 D25 -0.65296 0.00003 0.00000 -0.00588 -0.00588 -0.65884 D26 1.35499 -0.00003 0.00000 -0.00618 -0.00618 1.34881 D27 -2.87721 -0.00011 0.00000 -0.00501 -0.00501 -2.88222 D28 -0.58983 -0.00002 0.00000 0.00015 0.00015 -0.58969 D29 1.55758 -0.00016 0.00000 -0.00308 -0.00308 1.55450 D30 -2.62383 -0.00018 0.00000 -0.00354 -0.00354 -2.62737 D31 0.72192 0.00001 0.00000 -0.00102 -0.00102 0.72090 D32 -1.46495 0.00013 0.00000 0.00070 0.00070 -1.46425 D33 2.73163 0.00013 0.00000 0.00093 0.00094 2.73257 D34 0.21208 -0.00006 0.00000 -0.00017 -0.00017 0.21192 D35 0.04923 0.00012 0.00000 0.00435 0.00435 0.05359 D36 0.29224 0.00002 0.00000 0.00779 0.00779 0.30002 D37 2.35319 0.00000 0.00000 0.00729 0.00729 2.36048 D38 -1.81471 -0.00003 0.00000 0.00616 0.00616 -1.80855 D39 1.06171 0.00005 0.00000 0.00370 0.00370 1.06541 D40 -1.15746 -0.00009 0.00000 0.00479 0.00479 -1.15267 D41 3.06375 -0.00002 0.00000 0.00613 0.00612 3.06988 D42 -0.72619 -0.00000 0.00000 -0.00760 -0.00759 -0.73378 D43 -0.48032 0.00003 0.00000 -0.00142 -0.00141 -0.48173 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.015868 0.001800 NO RMS Displacement 0.004459 0.001200 NO Predicted change in Energy=-5.316215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069339 -0.157497 -0.114942 2 6 0 0.005320 1.035210 -1.052961 3 1 0 -0.705291 0.946193 -1.875736 4 1 0 1.009935 1.138093 -1.465944 5 1 0 -0.232259 1.945973 -0.503338 6 6 0 0.188010 -1.493649 -0.662348 7 6 0 0.308007 -1.712211 -2.104640 8 1 0 0.564902 -2.736773 -2.357853 9 1 0 -0.659502 -1.452856 -2.548818 10 1 0 1.038645 -1.011916 -2.514130 11 6 0 0.363981 -2.614017 0.261807 12 1 0 -0.064441 -3.531228 -0.138644 13 1 0 1.455615 -2.756126 0.300954 14 1 0 0.006761 -2.402050 1.266623 15 1 0 0.574128 -0.039797 0.763287 16 1 0 -1.080676 -0.267080 0.307635 17 35 0 3.476531 -0.799552 -0.561730 18 17 0 -2.868323 -2.094578 -0.794757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519211 0.000000 3 H 2.173237 1.090803 0.000000 4 H 2.160692 1.091050 1.773909 0.000000 5 H 2.145222 1.089962 1.762610 1.767010 0.000000 6 C 1.466692 2.565362 2.867599 2.871828 3.468848 7 C 2.553121 2.957359 2.854169 3.004142 4.029686 8 H 3.476431 4.030351 3.925565 4.001018 5.099294 9 H 2.819574 2.978263 2.492101 3.266903 3.989807 10 H 2.777366 2.719099 2.698712 2.392082 3.795732 11 C 2.522736 3.895396 4.288067 4.180993 4.662022 12 H 3.373818 4.657596 4.845149 4.971777 5.491893 13 H 3.041599 4.279097 4.807770 4.299476 5.060191 14 H 2.636765 4.146713 4.646737 4.583218 4.700552 15 H 1.095075 2.185850 3.094112 2.558676 2.489554 16 H 1.101537 2.174067 2.525877 3.080706 2.505013 17 Br 3.631122 3.956888 4.718248 3.264378 4.614806 18 Cl 3.471130 4.256767 3.885037 5.093283 4.833199 6 7 8 9 10 6 C 0.000000 7 C 1.463685 0.000000 8 H 2.135916 1.086204 0.000000 9 H 2.068504 1.095734 1.784398 0.000000 10 H 2.093977 1.091754 1.795546 1.754803 0.000000 11 C 1.462960 2.533073 2.630219 3.208648 3.275320 12 H 2.118897 2.704197 2.439697 3.237695 3.634097 13 H 2.031901 2.862455 2.804103 3.780666 3.337788 14 H 2.139853 3.454279 3.682443 3.987789 4.158286 15 H 2.072489 3.330585 4.124958 3.806392 3.449964 16 H 2.013679 3.136227 3.989002 3.121342 3.606751 17 Br 3.362479 3.640476 3.931470 4.634878 3.130535 18 Cl 3.117662 3.457031 3.826580 2.892650 4.403725 11 12 13 14 15 11 C 0.000000 12 H 1.088660 0.000000 13 H 1.101541 1.761987 0.000000 14 H 1.087287 1.804130 1.776813 0.000000 15 H 2.631018 3.662150 2.892959 2.481027 0.000000 16 H 2.756310 3.447689 3.553613 2.580750 1.731373 17 Br 3.695736 4.492164 2.942194 4.236765 3.279762 18 Cl 3.440048 3.218105 4.509397 3.551046 4.301174 16 17 18 16 H 0.000000 17 Br 4.669845 0.000000 18 Cl 2.784008 6.479858 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712307 0.987045 0.783437 2 6 0 -0.455778 2.292785 0.050471 3 1 0 -1.201234 2.472937 -0.725216 4 1 0 0.534342 2.289097 -0.407830 5 1 0 -0.501447 3.121712 0.756737 6 6 0 -0.725109 -0.258052 0.008353 7 6 0 -0.701786 -0.240766 -1.455044 8 1 0 -0.646802 -1.234755 -1.889556 9 1 0 -1.621439 0.256191 -1.783532 10 1 0 0.128838 0.381758 -1.793356 11 6 0 -0.722701 -1.534930 0.722376 12 1 0 -1.326810 -2.279946 0.207414 13 1 0 0.325074 -1.869641 0.662967 14 1 0 -0.996793 -1.441439 1.770386 15 1 0 -0.025456 0.836778 1.622987 16 1 0 -1.709896 0.983746 1.250543 17 35 0 2.636336 -0.175582 -0.003921 18 17 0 -3.842591 -0.285150 -0.011286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4837016 0.4367251 0.4061993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.3114850549 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.2807784370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.712307 0.987045 0.783437 2 C 2 1.9255 1.100 -0.455778 2.292785 0.050471 3 H 3 1.4430 1.100 -1.201234 2.472937 -0.725216 4 H 4 1.4430 1.100 0.534342 2.289097 -0.407830 5 H 5 1.4430 1.100 -0.501447 3.121712 0.756737 6 C 6 1.9255 1.100 -0.725109 -0.258052 0.008353 7 C 7 1.9255 1.100 -0.701786 -0.240766 -1.455044 8 H 8 1.4430 1.100 -0.646802 -1.234755 -1.889556 9 H 9 1.4430 1.100 -1.621439 0.256191 -1.783532 10 H 10 1.4430 1.100 0.128838 0.381758 -1.793356 11 C 11 1.9255 1.100 -0.722701 -1.534930 0.722376 12 H 12 1.4430 1.100 -1.326810 -2.279946 0.207414 13 H 13 1.4430 1.100 0.325074 -1.869641 0.662967 14 H 14 1.4430 1.100 -0.996793 -1.441439 1.770386 15 H 15 1.4430 1.100 -0.025456 0.836778 1.622987 16 H 16 1.4430 1.100 -1.709896 0.983746 1.250543 17 Br 17 2.0945 1.100 2.636336 -0.175582 -0.003921 18 Cl 18 1.9735 1.100 -3.842591 -0.285150 -0.011286 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.29D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000438 0.000048 -0.000498 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7422987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 856 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 5.10D-14 for 970 954. Error on total polarization charges = 0.03580 SCF Done: E(RB3LYP) = -3231.79901077 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010207 0.000018746 0.000052105 2 6 0.000010957 -0.000030420 -0.000005082 3 1 0.000005328 -0.000021456 -0.000000692 4 1 0.000018656 0.000002933 -0.000013891 5 1 0.000012116 -0.000016923 0.000001967 6 6 0.000039715 0.000032865 0.000207169 7 6 -0.000037041 -0.000250418 0.000015398 8 1 -0.000021787 -0.000053191 -0.000068374 9 1 0.000050140 0.000139242 -0.000115852 10 1 -0.000077399 0.000006215 -0.000066622 11 6 -0.000337545 -0.000009703 0.000011588 12 1 0.000054133 0.000019050 -0.000013378 13 1 0.000052015 0.000178340 -0.000149275 14 1 -0.000011602 0.000036228 -0.000046581 15 1 0.000048952 0.000051734 -0.000009818 16 1 0.000008644 -0.000002846 0.000034746 17 35 0.000045149 -0.000036971 0.000087782 18 17 0.000149775 -0.000063425 0.000078808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337545 RMS 0.000085815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206238 RMS 0.000055416 Search for a saddle point. Step number 38 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00608 -0.00034 0.00250 0.00272 0.00710 Eigenvalues --- 0.00942 0.01826 0.02158 0.02429 0.03429 Eigenvalues --- 0.03623 0.03947 0.04154 0.04866 0.05378 Eigenvalues --- 0.05760 0.06037 0.06345 0.07552 0.08014 Eigenvalues --- 0.08989 0.09728 0.09975 0.11700 0.12339 Eigenvalues --- 0.12985 0.15931 0.15971 0.16020 0.16669 Eigenvalues --- 0.17046 0.22434 0.25191 0.26207 0.27610 Eigenvalues --- 0.30035 0.33216 0.33724 0.33828 0.34005 Eigenvalues --- 0.34251 0.34277 0.34332 0.34446 0.34491 Eigenvalues --- 0.34812 0.34824 0.34891 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 -0.42657 -0.41926 -0.34332 -0.22555 -0.21824 R13 D29 D40 D11 D41 1 0.19061 -0.14958 0.14810 -0.14230 0.13770 RFO step: Lambda0=4.407279916D-07 Lambda=-3.47669227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537247 RMS(Int)= 0.01508674 Iteration 2 RMS(Cart)= 0.01769032 RMS(Int)= 0.00330185 Iteration 3 RMS(Cart)= 0.00047552 RMS(Int)= 0.00327603 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00327603 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00327603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87089 -0.00005 0.00000 -0.00589 -0.00589 2.86501 R2 2.77165 0.00002 0.00000 -0.00194 -0.00194 2.76971 R3 2.06939 0.00003 0.00000 0.00190 0.00190 2.07130 R4 2.08160 0.00001 0.00000 -0.00095 -0.00095 2.08066 R5 2.06132 -0.00000 0.00000 0.00008 0.00008 2.06140 R6 2.06179 0.00002 0.00000 0.00132 0.00132 2.06311 R7 2.05973 -0.00001 0.00000 -0.00055 -0.00055 2.05917 R8 2.76596 0.00021 0.00000 0.01265 0.01016 2.77613 R9 2.76459 -0.00017 0.00000 -0.00889 -0.01095 2.75364 R10 2.05263 0.00006 0.00000 0.00311 0.00311 2.05574 R11 2.07064 -0.00000 0.00000 0.00085 0.00103 2.07167 R12 2.06312 0.00003 0.00000 0.00063 0.00283 2.06595 R13 5.46632 -0.00001 0.00000 0.13828 0.13903 5.60534 R14 5.91585 0.00008 0.00000 0.10193 0.10662 6.02248 R15 2.05727 -0.00003 0.00000 0.00198 0.00198 2.05925 R16 2.08161 0.00002 0.00000 -0.00503 -0.00859 2.07302 R17 2.05467 -0.00003 0.00000 -0.00246 -0.00281 2.05186 R18 5.55994 -0.00006 0.00000 0.02207 0.01931 5.57925 R19 6.71051 -0.00014 0.00000 0.09192 0.09173 6.80224 A1 2.06706 -0.00008 0.00000 -0.01023 -0.01036 2.05670 A2 1.96266 -0.00002 0.00000 -0.00773 -0.00789 1.95478 A3 1.93916 0.00003 0.00000 0.01314 0.01318 1.95233 A4 1.86934 0.00006 0.00000 -0.00734 -0.00753 1.86181 A5 1.78610 0.00002 0.00000 0.01513 0.01515 1.80125 A6 1.81576 -0.00001 0.00000 -0.00003 0.00003 1.81579 A7 1.94942 -0.00002 0.00000 -0.00113 -0.00113 1.94829 A8 1.93156 0.00001 0.00000 0.00177 0.00177 1.93334 A9 1.91129 -0.00002 0.00000 -0.00164 -0.00164 1.90965 A10 1.89867 0.00001 0.00000 -0.00070 -0.00070 1.89797 A11 1.88236 0.00002 0.00000 0.00242 0.00242 1.88478 A12 1.88891 0.00000 0.00000 -0.00069 -0.00069 1.88823 A13 2.11553 0.00007 0.00000 0.00609 0.00607 2.12160 A14 2.07487 -0.00002 0.00000 0.00210 0.00214 2.07701 A15 2.09238 -0.00006 0.00000 -0.00769 -0.00788 2.08450 A16 1.97137 0.00006 0.00000 0.01589 0.01674 1.98811 A17 1.86681 0.00007 0.00000 0.00172 0.00277 1.86959 A18 1.90570 -0.00004 0.00000 0.00185 -0.00296 1.90274 A19 1.91516 -0.00004 0.00000 -0.00077 -0.00170 1.91346 A20 1.93834 0.00001 0.00000 0.00026 0.00028 1.93862 A21 1.86194 -0.00006 0.00000 -0.02105 -0.01732 1.84462 A22 1.95619 -0.00015 0.00000 -0.03418 -0.03646 1.91972 A23 1.90790 0.00005 0.00000 -0.04160 -0.04355 1.86435 A24 1.94498 0.00002 0.00000 -0.02790 -0.02333 1.92165 A25 1.81363 -0.00012 0.00000 0.00944 -0.00313 1.81049 A26 1.97683 0.00005 0.00000 0.01023 0.00928 1.98612 A27 1.86960 0.00002 0.00000 -0.00753 -0.00688 1.86272 A28 1.95508 0.00002 0.00000 0.00076 -0.00051 1.95457 A29 1.89430 -0.00000 0.00000 0.01618 0.02466 1.91897 A30 2.19504 0.00014 0.00000 -0.08517 -0.10208 2.09296 A31 1.31441 -0.00011 0.00000 -0.08908 -0.09288 1.22153 A32 1.16239 -0.00007 0.00000 -0.02849 -0.03492 1.12747 A33 1.32119 0.00006 0.00000 -0.01018 -0.01146 1.30973 D1 1.03441 -0.00000 0.00000 -0.01811 -0.01814 1.01627 D2 -1.08383 -0.00000 0.00000 -0.01766 -0.01770 -1.10153 D3 3.11838 -0.00000 0.00000 -0.01688 -0.01691 3.10148 D4 -3.05227 -0.00001 0.00000 -0.04545 -0.04540 -3.09768 D5 1.11267 -0.00001 0.00000 -0.04501 -0.04496 1.06770 D6 -0.96830 -0.00001 0.00000 -0.04422 -0.04417 -1.01247 D7 -1.02501 0.00000 0.00000 -0.04184 -0.04185 -1.06686 D8 3.13993 0.00000 0.00000 -0.04140 -0.04141 3.09852 D9 1.05896 -0.00000 0.00000 -0.04061 -0.04062 1.01834 D10 -0.16449 0.00002 0.00000 0.03686 0.03782 -0.12667 D11 2.94648 -0.00000 0.00000 0.05574 0.05486 3.00134 D12 -2.40536 0.00005 0.00000 0.06297 0.06385 -2.34151 D13 0.70562 0.00003 0.00000 0.08185 0.08088 0.78650 D14 1.97386 0.00003 0.00000 0.05942 0.06035 2.03421 D15 -1.19835 0.00001 0.00000 0.07830 0.07738 -1.12097 D16 3.07348 -0.00002 0.00000 0.00447 0.00272 3.07620 D17 -1.10089 0.00002 0.00000 0.01434 0.01288 -1.08801 D18 0.90764 -0.00004 0.00000 -0.00848 -0.00738 0.90027 D19 -0.03719 0.00000 0.00000 -0.01477 -0.01456 -0.05175 D20 2.07163 0.00004 0.00000 -0.00491 -0.00440 2.06723 D21 -2.20303 -0.00002 0.00000 -0.02772 -0.02465 -2.22768 D22 2.51295 0.00007 0.00000 -0.16705 -0.16706 2.34589 D23 -1.76258 0.00004 0.00000 -0.18340 -0.18701 -1.94960 D24 0.28958 -0.00002 0.00000 -0.15304 -0.15443 0.13515 D25 -0.65884 0.00005 0.00000 -0.14818 -0.15015 -0.80899 D26 1.34881 0.00002 0.00000 -0.16453 -0.17010 1.17870 D27 -2.88222 -0.00003 0.00000 -0.13417 -0.13752 -3.01973 D28 -0.58969 -0.00010 0.00000 -0.00918 -0.01190 -0.60158 D29 1.55450 -0.00000 0.00000 0.01079 0.00928 1.56378 D30 -2.62737 -0.00005 0.00000 -0.00178 -0.00139 -2.62876 D31 0.72090 -0.00000 0.00000 -0.02450 -0.02689 0.69401 D32 -1.46425 -0.00005 0.00000 -0.04632 -0.04641 -1.51066 D33 2.73257 0.00003 0.00000 -0.03264 -0.03406 2.69850 D34 0.21192 0.00006 0.00000 0.01881 0.01881 0.23073 D35 0.05359 -0.00002 0.00000 0.08536 0.08320 0.13679 D36 0.30002 0.00002 0.00000 0.27368 0.26727 0.56729 D37 2.36048 -0.00000 0.00000 0.24315 0.23643 2.59690 D38 -1.80855 0.00003 0.00000 0.24881 0.24577 -1.56278 D39 1.06541 0.00010 0.00000 0.08499 0.08771 1.15313 D40 -1.15267 0.00001 0.00000 0.11405 0.11238 -1.04029 D41 3.06988 -0.00002 0.00000 0.11257 0.10529 -3.10802 D42 -0.73378 -0.00008 0.00000 -0.26381 -0.25705 -0.99083 D43 -0.48173 0.00001 0.00000 -0.04823 -0.04579 -0.52752 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.324396 0.001800 NO RMS Displacement 0.073882 0.001200 NO Predicted change in Energy=-1.156534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054500 -0.150246 -0.116183 2 6 0 -0.020651 1.027683 -1.070064 3 1 0 -0.740207 0.908938 -1.881289 4 1 0 0.975572 1.149444 -1.499751 5 1 0 -0.271307 1.939508 -0.528655 6 6 0 0.205959 -1.483772 -0.665772 7 6 0 0.336012 -1.707439 -2.111873 8 1 0 0.591993 -2.730565 -2.378522 9 1 0 -0.623585 -1.437051 -2.567824 10 1 0 1.065428 -1.001264 -2.517424 11 6 0 0.355250 -2.608163 0.248990 12 1 0 -0.220798 -3.461147 -0.108846 13 1 0 1.413777 -2.880721 0.156076 14 1 0 0.124316 -2.366184 1.281983 15 1 0 0.634741 -0.016886 0.725577 16 1 0 -1.040271 -0.263073 0.361107 17 35 0 3.429308 -0.793595 -0.390067 18 17 0 -2.849033 -2.129325 -0.732993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516097 0.000000 3 H 2.169715 1.090848 0.000000 4 H 2.159746 1.091750 1.774067 0.000000 5 H 2.141077 1.089668 1.763962 1.766900 0.000000 6 C 1.465667 2.553862 2.845658 2.867342 3.459109 7 C 2.561274 2.948468 2.838458 2.990904 4.021895 8 H 3.492016 4.026390 3.907425 3.996728 5.096751 9 H 2.826706 2.946477 2.447160 3.223047 3.960235 10 H 2.782881 2.718648 2.704414 2.381024 3.793442 11 C 2.518452 3.885946 4.255363 4.190764 4.656030 12 H 3.315083 4.594953 4.744363 4.962204 5.417183 13 H 3.112147 4.340118 4.811654 4.379043 5.151987 14 H 2.626257 4.131764 4.634664 4.563148 4.687634 15 H 1.096083 2.178299 3.089237 2.535464 2.494293 16 H 1.101036 2.180350 2.547938 3.085712 2.496868 17 Br 3.553285 3.960009 4.744178 3.320786 4.602566 18 Cl 3.479457 4.252065 3.872566 5.095669 4.820978 6 7 8 9 10 6 C 0.000000 7 C 1.469064 0.000000 8 H 2.153376 1.087849 0.000000 9 H 2.075603 1.096279 1.785117 0.000000 10 H 2.097646 1.093253 1.798309 1.745055 0.000000 11 C 1.457166 2.526925 2.640994 3.203758 3.277121 12 H 2.098166 2.719862 2.519089 3.210261 3.675140 13 H 2.021318 2.771599 2.668719 3.695221 3.286534 14 H 2.139875 3.463671 3.708206 4.030342 4.145382 15 H 2.066751 3.316373 4.123264 3.800886 3.416364 16 H 2.024272 3.177417 4.032166 3.182842 3.642092 17 Br 3.307921 3.656256 3.969403 4.645708 3.186958 18 Cl 3.123176 3.496256 3.861335 2.966221 4.447440 11 12 13 14 15 11 C 0.000000 12 H 1.089707 0.000000 13 H 1.096996 1.754683 0.000000 14 H 1.085798 1.803455 1.787491 0.000000 15 H 2.649521 3.645702 3.022049 2.467655 0.000000 16 H 2.731207 3.334677 3.593949 2.574365 1.731794 17 Br 3.626415 4.529702 2.952412 4.023899 3.107659 18 Cl 3.385411 3.011798 4.418889 3.599588 4.327413 16 17 18 16 H 0.000000 17 Br 4.563207 0.000000 18 Cl 2.819853 6.428012 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664374 0.985885 0.757329 2 6 0 -0.466577 2.307032 0.040393 3 1 0 -1.245051 2.481229 -0.703638 4 1 0 0.505617 2.336721 -0.455464 5 1 0 -0.504356 3.120964 0.763902 6 6 0 -0.697880 -0.234599 -0.053519 7 6 0 -0.703876 -0.182385 -1.521642 8 1 0 -0.664847 -1.159731 -1.997758 9 1 0 -1.621039 0.337454 -1.822321 10 1 0 0.119842 0.452381 -1.858929 11 6 0 -0.708512 -1.528268 0.617031 12 1 0 -1.457883 -2.177968 0.165595 13 1 0 0.270701 -1.957210 0.370963 14 1 0 -0.823786 -1.462217 1.694671 15 1 0 0.089104 0.824936 1.536922 16 1 0 -1.621638 0.953419 1.300350 17 35 0 2.608757 -0.187717 0.025820 18 17 0 -3.817991 -0.309758 0.062615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4659847 0.4439879 0.4123211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 543.8926094234 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 543.8616790500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.664374 0.985885 0.757329 2 C 2 1.9255 1.100 -0.466577 2.307032 0.040393 3 H 3 1.4430 1.100 -1.245051 2.481229 -0.703638 4 H 4 1.4430 1.100 0.505617 2.336721 -0.455464 5 H 5 1.4430 1.100 -0.504356 3.120964 0.763902 6 C 6 1.9255 1.100 -0.697880 -0.234599 -0.053519 7 C 7 1.9255 1.100 -0.703876 -0.182385 -1.521642 8 H 8 1.4430 1.100 -0.664847 -1.159731 -1.997758 9 H 9 1.4430 1.100 -1.621039 0.337454 -1.822321 10 H 10 1.4430 1.100 0.119842 0.452381 -1.858929 11 C 11 1.9255 1.100 -0.708512 -1.528268 0.617031 12 H 12 1.4430 1.100 -1.457883 -2.177968 0.165595 13 H 13 1.4430 1.100 0.270701 -1.957210 0.370963 14 H 14 1.4430 1.100 -0.823786 -1.462217 1.694671 15 H 15 1.4430 1.100 0.089104 0.824936 1.536922 16 H 16 1.4430 1.100 -1.621638 0.953419 1.300350 17 Br 17 2.0945 1.100 2.608757 -0.187717 0.025820 18 Cl 18 1.9735 1.100 -3.817991 -0.309758 0.062615 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.23D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 -0.008407 -0.001672 0.000293 Ang= -0.98 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 892 409. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 815 332. Error on total polarization charges = 0.03570 SCF Done: E(RB3LYP) = -3231.79850981 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532014 0.000473263 -0.000535312 2 6 -0.000468006 0.001470127 -0.000062613 3 1 -0.000068537 0.000375763 0.000029612 4 1 -0.000403849 -0.000073531 0.000193451 5 1 0.000005390 0.000499224 -0.000336254 6 6 -0.000865609 -0.000083629 -0.002663095 7 6 -0.000703129 0.002534621 0.000367619 8 1 -0.000126470 0.000809772 0.001788964 9 1 -0.000113885 -0.000391746 0.000602731 10 1 0.000044457 -0.001024967 0.000419364 11 6 0.001293730 -0.002307130 -0.000487748 12 1 -0.000119140 -0.000488783 0.000273766 13 1 0.001437701 -0.001462091 0.001956930 14 1 -0.000225231 -0.000154613 0.000339776 15 1 -0.000401643 -0.000638518 -0.000273711 16 1 0.000093192 0.000025854 -0.000685580 17 35 0.000512620 0.000010024 -0.000480494 18 17 -0.000423606 0.000426361 -0.000447407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663095 RMS 0.000886008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734581 RMS 0.000837960 Search for a saddle point. Step number 39 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 29 30 31 32 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00230 0.00082 0.00140 0.00280 0.00713 Eigenvalues --- 0.00931 0.01418 0.01844 0.02406 0.03415 Eigenvalues --- 0.03581 0.03835 0.04078 0.04860 0.05378 Eigenvalues --- 0.05756 0.06028 0.06081 0.07575 0.07935 Eigenvalues --- 0.08950 0.09343 0.09783 0.11428 0.12094 Eigenvalues --- 0.12976 0.15700 0.15932 0.15970 0.16024 Eigenvalues --- 0.16817 0.22521 0.25213 0.26067 0.27610 Eigenvalues --- 0.30047 0.32886 0.33650 0.33825 0.33950 Eigenvalues --- 0.34251 0.34275 0.34307 0.34440 0.34488 Eigenvalues --- 0.34812 0.34824 0.34891 Eigenvectors required to have negative eigenvalues: D12 D14 R13 D10 D13 1 0.39738 0.38477 -0.31895 0.30911 0.21508 D15 R19 D29 D39 D30 1 0.20246 0.17367 0.15844 -0.15543 0.14124 RFO step: Lambda0=5.193406032D-06 Lambda=-8.35924581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04585427 RMS(Int)= 0.00284646 Iteration 2 RMS(Cart)= 0.00251506 RMS(Int)= 0.00120162 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00120160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86501 0.00185 0.00000 0.00605 0.00605 2.87106 R2 2.76971 0.00144 0.00000 0.00182 0.00182 2.77153 R3 2.07130 -0.00054 0.00000 -0.00209 -0.00209 2.06920 R4 2.08066 -0.00038 0.00000 0.00097 0.00097 2.08163 R5 2.06140 -0.00001 0.00000 -0.00014 -0.00014 2.06127 R6 2.06311 -0.00046 0.00000 -0.00121 -0.00121 2.06190 R7 2.05917 0.00025 0.00000 0.00055 0.00055 2.05973 R8 2.77613 -0.00308 0.00000 -0.00995 -0.01103 2.76510 R9 2.75364 0.00373 0.00000 0.01373 0.01308 2.76672 R10 2.05574 -0.00123 0.00000 -0.00336 -0.00336 2.05238 R11 2.07167 -0.00022 0.00000 -0.00108 -0.00104 2.07063 R12 2.06595 -0.00070 0.00000 -0.00308 -0.00227 2.06368 R13 5.60534 -0.00018 0.00000 -0.07825 -0.07805 5.52730 R14 6.02248 0.00036 0.00000 -0.04922 -0.04746 5.97502 R15 2.05925 0.00035 0.00000 -0.00054 -0.00054 2.05871 R16 2.07302 0.00144 0.00000 0.00876 0.00748 2.08050 R17 2.05186 0.00035 0.00000 0.00242 0.00230 2.05416 R18 5.57925 0.00039 0.00000 -0.02158 -0.02257 5.55668 R19 6.80224 0.00055 0.00000 -0.01528 -0.01532 6.78692 A1 2.05670 0.00275 0.00000 0.01138 0.01128 2.06799 A2 1.95478 -0.00014 0.00000 0.00687 0.00674 1.96152 A3 1.95233 -0.00101 0.00000 -0.01053 -0.01049 1.94184 A4 1.86181 -0.00141 0.00000 0.00511 0.00495 1.86676 A5 1.80125 -0.00090 0.00000 -0.01498 -0.01495 1.78630 A6 1.81579 0.00042 0.00000 -0.00020 -0.00016 1.81563 A7 1.94829 0.00031 0.00000 0.00166 0.00166 1.94994 A8 1.93334 -0.00022 0.00000 -0.00179 -0.00178 1.93155 A9 1.90965 0.00072 0.00000 0.00280 0.00280 1.91244 A10 1.89797 -0.00007 0.00000 0.00011 0.00011 1.89808 A11 1.88478 -0.00051 0.00000 -0.00258 -0.00258 1.88220 A12 1.88823 -0.00027 0.00000 -0.00029 -0.00029 1.88794 A13 2.12160 -0.00102 0.00000 -0.00589 -0.00592 2.11568 A14 2.07701 0.00129 0.00000 0.00177 0.00177 2.07878 A15 2.08450 -0.00027 0.00000 0.00417 0.00418 2.08868 A16 1.98811 -0.00104 0.00000 -0.01744 -0.01725 1.97086 A17 1.86959 -0.00022 0.00000 -0.00232 -0.00170 1.86789 A18 1.90274 0.00041 0.00000 0.00936 0.00733 1.91007 A19 1.91346 0.00053 0.00000 0.00418 0.00381 1.91726 A20 1.93862 -0.00013 0.00000 -0.00135 -0.00107 1.93755 A21 1.84462 0.00057 0.00000 0.00955 0.01076 1.85538 A22 1.91972 0.00044 0.00000 0.02491 0.02407 1.94379 A23 1.86435 0.00002 0.00000 0.02420 0.02353 1.88788 A24 1.92165 0.00023 0.00000 0.01315 0.01479 1.93644 A25 1.81049 0.00108 0.00000 0.01219 0.00768 1.81818 A26 1.98612 -0.00059 0.00000 -0.00704 -0.00738 1.97874 A27 1.86272 -0.00026 0.00000 0.00502 0.00490 1.86762 A28 1.95457 -0.00018 0.00000 -0.00186 -0.00229 1.95228 A29 1.91897 -0.00018 0.00000 -0.02019 -0.01693 1.90203 A30 2.09296 -0.00070 0.00000 0.07129 0.06494 2.15790 A31 1.22153 0.00078 0.00000 0.05218 0.05097 1.27250 A32 1.12747 0.00040 0.00000 0.02365 0.02148 1.14895 A33 1.30973 -0.00021 0.00000 0.00166 0.00117 1.31090 D1 1.01627 -0.00003 0.00000 0.01035 0.01032 1.02659 D2 -1.10153 -0.00001 0.00000 0.01031 0.01028 -1.09125 D3 3.10148 -0.00000 0.00000 0.01000 0.00997 3.11145 D4 -3.09768 0.00018 0.00000 0.03353 0.03356 -3.06411 D5 1.06770 0.00020 0.00000 0.03349 0.03352 1.10123 D6 -1.01247 0.00021 0.00000 0.03318 0.03322 -0.97925 D7 -1.06686 -0.00005 0.00000 0.03088 0.03088 -1.03598 D8 3.09852 -0.00002 0.00000 0.03084 0.03084 3.12936 D9 1.01834 -0.00002 0.00000 0.03054 0.03054 1.04888 D10 -0.12667 0.00026 0.00000 -0.03546 -0.03506 -0.16172 D11 3.00134 0.00029 0.00000 -0.03123 -0.03157 2.96976 D12 -2.34151 -0.00042 0.00000 -0.05817 -0.05782 -2.39933 D13 0.78650 -0.00039 0.00000 -0.05394 -0.05434 0.73216 D14 2.03421 -0.00002 0.00000 -0.05377 -0.05340 1.98082 D15 -1.12097 0.00001 0.00000 -0.04954 -0.04992 -1.17088 D16 3.07620 0.00032 0.00000 0.01854 0.01771 3.09391 D17 -1.08801 0.00018 0.00000 0.01117 0.01060 -1.07741 D18 0.90027 0.00093 0.00000 0.02569 0.02592 0.92619 D19 -0.05175 0.00028 0.00000 0.01431 0.01423 -0.03752 D20 2.06723 0.00013 0.00000 0.00694 0.00712 2.07434 D21 -2.22768 0.00089 0.00000 0.02146 0.02244 -2.20524 D22 2.34589 -0.00037 0.00000 0.08020 0.08004 2.42593 D23 -1.94960 -0.00002 0.00000 0.09781 0.09627 -1.85333 D24 0.13515 0.00014 0.00000 0.07742 0.07678 0.21193 D25 -0.80899 -0.00035 0.00000 0.08426 0.08339 -0.72561 D26 1.17870 0.00000 0.00000 0.10187 0.09961 1.27832 D27 -3.01973 0.00016 0.00000 0.08148 0.08013 -2.93961 D28 -0.60158 0.00037 0.00000 -0.00590 -0.00684 -0.60842 D29 1.56378 -0.00073 0.00000 -0.02620 -0.02670 1.53708 D30 -2.62876 -0.00027 0.00000 -0.02013 -0.01968 -2.64844 D31 0.69401 0.00025 0.00000 0.01155 0.01022 0.70423 D32 -1.51066 0.00139 0.00000 0.02809 0.02781 -1.48286 D33 2.69850 0.00048 0.00000 0.01813 0.01735 2.71586 D34 0.23073 -0.00081 0.00000 0.00100 0.00100 0.23173 D35 0.13679 0.00079 0.00000 -0.03894 -0.03965 0.09714 D36 0.56729 -0.00077 0.00000 -0.14855 -0.15098 0.41632 D37 2.59690 -0.00013 0.00000 -0.12607 -0.12854 2.46836 D38 -1.56278 -0.00060 0.00000 -0.13690 -0.13803 -1.70081 D39 1.15313 -0.00103 0.00000 -0.04817 -0.04707 1.10606 D40 -1.04029 -0.00071 0.00000 -0.05881 -0.05930 -1.09959 D41 -3.10802 -0.00016 0.00000 -0.05067 -0.05301 3.12215 D42 -0.99083 0.00138 0.00000 0.14380 0.14541 -0.84542 D43 -0.52752 -0.00028 0.00000 0.01661 0.01731 -0.51021 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.200969 0.001800 NO RMS Displacement 0.045472 0.001200 NO Predicted change in Energy=-4.925968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065623 -0.152298 -0.118744 2 6 0 -0.009735 1.039264 -1.059661 3 1 0 -0.718747 0.937676 -1.882324 4 1 0 0.993067 1.156640 -1.473343 5 1 0 -0.260471 1.948295 -0.513025 6 6 0 0.202566 -1.487207 -0.663805 7 6 0 0.319450 -1.708320 -2.105497 8 1 0 0.565381 -2.735777 -2.357300 9 1 0 -0.644073 -1.436486 -2.550864 10 1 0 1.055278 -1.016476 -2.520809 11 6 0 0.367784 -2.612754 0.257824 12 1 0 -0.131830 -3.503426 -0.121556 13 1 0 1.449235 -2.818390 0.241081 14 1 0 0.067302 -2.383306 1.276975 15 1 0 0.585355 -0.026450 0.752669 16 1 0 -1.071309 -0.272394 0.314367 17 35 0 3.476107 -0.819828 -0.496416 18 17 0 -2.867735 -2.112621 -0.775105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519299 0.000000 3 H 2.173667 1.090776 0.000000 4 H 2.160805 1.091110 1.773561 0.000000 5 H 2.146139 1.089962 1.762483 1.766433 0.000000 6 C 1.466629 2.566093 2.865949 2.875791 3.469843 7 C 2.552778 2.958269 2.851132 3.010211 4.030274 8 H 3.476156 4.033058 3.920311 4.014374 5.101363 9 H 2.810508 2.958954 2.467624 3.250474 3.969469 10 H 2.788035 2.737750 2.715426 2.413190 3.814742 11 C 2.526556 3.900708 4.285596 4.194788 4.668198 12 H 3.351783 4.640148 4.813331 4.980856 5.467271 13 H 3.087445 4.324583 4.828771 4.352953 5.119868 14 H 2.634976 4.144851 4.650588 4.577391 4.698330 15 H 1.094975 2.185044 3.094092 2.553636 2.493395 16 H 1.101550 2.176083 2.532592 3.082157 2.504694 17 Br 3.623822 3.990560 4.754615 3.320587 4.650247 18 Cl 3.482170 4.264213 3.892094 5.106995 4.832964 6 7 8 9 10 6 C 0.000000 7 C 1.463226 0.000000 8 H 2.135061 1.086073 0.000000 9 H 2.068904 1.095729 1.785609 0.000000 10 H 2.096943 1.092051 1.795197 1.750744 0.000000 11 C 1.464087 2.530933 2.625462 3.208767 3.277431 12 H 2.114472 2.713315 2.464536 3.230506 3.653842 13 H 2.035939 2.831095 2.745835 3.753206 3.321165 14 H 2.141942 3.458367 3.685143 4.006854 4.155417 15 H 2.070444 3.326936 4.124653 3.796449 3.452049 16 H 2.013790 3.138763 3.985576 3.122049 3.621361 17 Br 3.345069 3.652813 3.950453 4.645095 3.161843 18 Cl 3.135327 3.477291 3.831181 2.924919 4.431597 11 12 13 14 15 11 C 0.000000 12 H 1.089422 0.000000 13 H 1.100956 1.760837 0.000000 14 H 1.087017 1.802834 1.781042 0.000000 15 H 2.642192 3.656226 2.966975 2.469423 0.000000 16 H 2.747993 3.392965 3.583379 2.584376 1.731223 17 Br 3.666760 4.512142 2.940469 4.148413 3.247478 18 Cl 3.433024 3.137935 4.490765 3.591482 4.313934 16 17 18 16 H 0.000000 17 Br 4.651456 0.000000 18 Cl 2.792943 6.480224 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705317 0.995361 0.772327 2 6 0 -0.480284 2.311879 0.048166 3 1 0 -1.234512 2.483703 -0.720864 4 1 0 0.506274 2.331570 -0.417492 5 1 0 -0.536331 3.134805 0.760674 6 6 0 -0.708943 -0.243274 -0.013021 7 6 0 -0.703002 -0.213762 -1.475937 8 1 0 -0.658955 -1.204445 -1.918838 9 1 0 -1.621793 0.293825 -1.790264 10 1 0 0.124923 0.407754 -1.823546 11 6 0 -0.705766 -1.529719 0.685977 12 1 0 -1.375547 -2.238540 0.200379 13 1 0 0.318725 -1.908698 0.548505 14 1 0 -0.910780 -1.442905 1.749949 15 1 0 -0.001389 0.847939 1.597991 16 1 0 -1.694270 0.969972 1.256827 17 35 0 2.635493 -0.181058 0.006097 18 17 0 -3.843454 -0.309463 0.014013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4641236 0.4369585 0.4058011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.0507973746 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.0201327380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.705317 0.995361 0.772327 2 C 2 1.9255 1.100 -0.480284 2.311879 0.048166 3 H 3 1.4430 1.100 -1.234512 2.483703 -0.720864 4 H 4 1.4430 1.100 0.506274 2.331570 -0.417492 5 H 5 1.4430 1.100 -0.536331 3.134805 0.760674 6 C 6 1.9255 1.100 -0.708943 -0.243274 -0.013021 7 C 7 1.9255 1.100 -0.703002 -0.213762 -1.475937 8 H 8 1.4430 1.100 -0.658955 -1.204445 -1.918838 9 H 9 1.4430 1.100 -1.621793 0.293825 -1.790264 10 H 10 1.4430 1.100 0.124923 0.407754 -1.823546 11 C 11 1.9255 1.100 -0.705766 -1.529719 0.685977 12 H 12 1.4430 1.100 -1.375547 -2.238540 0.200379 13 H 13 1.4430 1.100 0.318725 -1.908698 0.548505 14 H 14 1.4430 1.100 -0.910780 -1.442905 1.749949 15 H 15 1.4430 1.100 -0.001389 0.847939 1.597991 16 H 16 1.4430 1.100 -1.694270 0.969972 1.256827 17 Br 17 2.0945 1.100 2.635493 -0.181058 0.006097 18 Cl 18 1.9735 1.100 -3.843454 -0.309463 0.014013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.28D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.005320 0.001063 -0.001411 Ang= 0.64 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 721 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-15 for 975 956. Error on total polarization charges = 0.03580 SCF Done: E(RB3LYP) = -3231.79894719 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536827 -0.000112287 -0.000034693 2 6 0.000119904 -0.000209606 0.000039544 3 1 -0.000006413 -0.000018236 0.000004178 4 1 0.000019012 -0.000032659 -0.000085066 5 1 0.000016132 -0.000088439 0.000071826 6 6 -0.000445301 0.000091303 0.000549747 7 6 -0.000058670 -0.000218444 -0.000410150 8 1 0.000009968 -0.000085572 -0.000216884 9 1 -0.000177313 -0.000148137 0.000040659 10 1 0.000081400 0.000041151 0.000371613 11 6 0.000720123 0.000470369 -0.000272905 12 1 0.000124220 0.000139276 -0.000202261 13 1 -0.000375359 -0.000010830 0.000360904 14 1 -0.000112441 -0.000016116 -0.000083021 15 1 -0.000039236 0.000061425 0.000175879 16 1 -0.000138734 -0.000055316 -0.000023856 17 35 -0.000182329 0.000075676 -0.000193280 18 17 -0.000091789 0.000116443 -0.000092235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720123 RMS 0.000224242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640669 RMS 0.000150583 Search for a saddle point. Step number 40 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00170 0.00110 0.00247 0.00292 0.00691 Eigenvalues --- 0.00924 0.01339 0.01887 0.02413 0.03441 Eigenvalues --- 0.03605 0.03828 0.04102 0.04907 0.05385 Eigenvalues --- 0.05759 0.06035 0.06129 0.07612 0.07963 Eigenvalues --- 0.08985 0.09625 0.09806 0.11586 0.12205 Eigenvalues --- 0.12969 0.15888 0.15935 0.15973 0.16029 Eigenvalues --- 0.16961 0.22530 0.25218 0.26273 0.27713 Eigenvalues --- 0.30059 0.33093 0.33685 0.33849 0.33986 Eigenvalues --- 0.34251 0.34278 0.34323 0.34446 0.34491 Eigenvalues --- 0.34812 0.34827 0.34892 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 D15 1 0.38582 0.37849 0.29263 0.24590 0.23857 R18 D25 D26 D9 D8 1 0.20980 -0.17125 -0.16136 -0.15549 -0.15330 RFO step: Lambda0=1.063612896D-05 Lambda=-1.07868029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02732308 RMS(Int)= 0.00075442 Iteration 2 RMS(Cart)= 0.00076302 RMS(Int)= 0.00028061 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00028061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87106 -0.00030 0.00000 -0.00109 -0.00109 2.86997 R2 2.77153 -0.00045 0.00000 0.00062 0.00062 2.77214 R3 2.06920 0.00012 0.00000 0.00162 0.00162 2.07082 R4 2.08163 0.00013 0.00000 -0.00206 -0.00206 2.07957 R5 2.06127 0.00000 0.00000 0.00017 0.00017 2.06144 R6 2.06190 0.00004 0.00000 -0.00011 -0.00011 2.06179 R7 2.05973 -0.00004 0.00000 -0.00003 -0.00003 2.05970 R8 2.76510 0.00038 0.00000 0.00236 0.00218 2.76728 R9 2.76672 -0.00064 0.00000 -0.00266 -0.00278 2.76394 R10 2.05238 0.00013 0.00000 0.00047 0.00047 2.05285 R11 2.07063 0.00009 0.00000 -0.00029 -0.00030 2.07032 R12 2.06368 -0.00010 0.00000 0.00003 0.00018 2.06386 R13 5.52730 -0.00010 0.00000 -0.06979 -0.06973 5.45757 R14 5.97502 -0.00021 0.00000 -0.05879 -0.05850 5.91652 R15 2.05871 -0.00010 0.00000 -0.00072 -0.00072 2.05799 R16 2.08050 -0.00037 0.00000 0.00009 -0.00019 2.08032 R17 2.05416 -0.00007 0.00000 0.00032 0.00023 2.05439 R18 5.55668 0.00004 0.00000 0.02635 0.02618 5.58286 R19 6.78692 0.00016 0.00000 -0.04041 -0.04038 6.74654 A1 2.06799 -0.00030 0.00000 -0.00199 -0.00201 2.06598 A2 1.96152 0.00004 0.00000 -0.00115 -0.00117 1.96035 A3 1.94184 0.00012 0.00000 -0.00012 -0.00012 1.94172 A4 1.86676 0.00018 0.00000 -0.00564 -0.00565 1.86111 A5 1.78630 0.00004 0.00000 0.01022 0.01022 1.79652 A6 1.81563 -0.00005 0.00000 -0.00033 -0.00031 1.81532 A7 1.94994 -0.00001 0.00000 -0.00153 -0.00153 1.94842 A8 1.93155 0.00005 0.00000 0.00195 0.00195 1.93350 A9 1.91244 -0.00015 0.00000 -0.00120 -0.00120 1.91124 A10 1.89808 -0.00002 0.00000 0.00001 0.00001 1.89809 A11 1.88220 0.00007 0.00000 0.00048 0.00048 1.88268 A12 1.88794 0.00007 0.00000 0.00031 0.00031 1.88825 A13 2.11568 0.00023 0.00000 0.00174 0.00146 2.11715 A14 2.07878 -0.00025 0.00000 -0.00407 -0.00434 2.07444 A15 2.08868 0.00002 0.00000 0.00203 0.00203 2.09071 A16 1.97086 0.00010 0.00000 0.00275 0.00288 1.97374 A17 1.86789 0.00006 0.00000 0.00124 0.00108 1.86897 A18 1.91007 -0.00021 0.00000 -0.00545 -0.00570 1.90436 A19 1.91726 -0.00005 0.00000 -0.00202 -0.00202 1.91524 A20 1.93755 0.00008 0.00000 -0.00036 -0.00040 1.93715 A21 1.85538 0.00001 0.00000 0.00397 0.00432 1.85970 A22 1.94379 0.00008 0.00000 0.00924 0.00881 1.95260 A23 1.88788 0.00013 0.00000 0.02411 0.02384 1.91172 A24 1.93644 -0.00013 0.00000 0.00359 0.00396 1.94040 A25 1.81818 0.00018 0.00000 0.00176 0.00082 1.81900 A26 1.97874 -0.00012 0.00000 -0.00102 -0.00127 1.97747 A27 1.86762 -0.00001 0.00000 0.00069 0.00077 1.86839 A28 1.95228 0.00010 0.00000 0.00128 0.00125 1.95353 A29 1.90203 -0.00001 0.00000 -0.00651 -0.00579 1.89625 A30 2.15790 -0.00019 0.00000 0.02558 0.02396 2.18186 A31 1.27250 0.00014 0.00000 0.02628 0.02568 1.29819 A32 1.14895 -0.00002 0.00000 0.00726 0.00666 1.15561 A33 1.31090 -0.00007 0.00000 0.01079 0.01069 1.32159 D1 1.02659 -0.00001 0.00000 0.00081 0.00080 1.02739 D2 -1.09125 -0.00001 0.00000 0.00048 0.00048 -1.09078 D3 3.11145 -0.00002 0.00000 -0.00035 -0.00035 3.11110 D4 -3.06411 0.00002 0.00000 -0.01025 -0.01025 -3.07436 D5 1.10123 0.00002 0.00000 -0.01057 -0.01057 1.09066 D6 -0.97925 0.00000 0.00000 -0.01140 -0.01140 -0.99065 D7 -1.03598 0.00006 0.00000 -0.01146 -0.01146 -1.04744 D8 3.12936 0.00006 0.00000 -0.01178 -0.01178 3.11757 D9 1.04888 0.00004 0.00000 -0.01261 -0.01261 1.03626 D10 -0.16172 -0.00005 0.00000 0.03292 0.03295 -0.12877 D11 2.96976 -0.00011 0.00000 -0.00216 -0.00219 2.96757 D12 -2.39933 -0.00003 0.00000 0.04139 0.04141 -2.35792 D13 0.73216 -0.00009 0.00000 0.00631 0.00627 0.73842 D14 1.98082 -0.00005 0.00000 0.03958 0.03963 2.02044 D15 -1.17088 -0.00011 0.00000 0.00450 0.00448 -1.16640 D16 3.09391 -0.00008 0.00000 -0.03036 -0.03046 3.06345 D17 -1.07741 -0.00004 0.00000 -0.03036 -0.03048 -1.10790 D18 0.92619 -0.00011 0.00000 -0.02777 -0.02770 0.89849 D19 -0.03752 -0.00002 0.00000 0.00495 0.00504 -0.03248 D20 2.07434 0.00002 0.00000 0.00495 0.00502 2.07936 D21 -2.20524 -0.00004 0.00000 0.00754 0.00780 -2.19744 D22 2.42593 0.00017 0.00000 0.06877 0.06879 2.49472 D23 -1.85333 0.00020 0.00000 0.07217 0.07195 -1.78138 D24 0.21193 0.00023 0.00000 0.06488 0.06483 0.27676 D25 -0.72561 0.00011 0.00000 0.03424 0.03419 -0.69142 D26 1.27832 0.00014 0.00000 0.03764 0.03735 1.31566 D27 -2.93961 0.00018 0.00000 0.03035 0.03023 -2.90938 D28 -0.60842 0.00005 0.00000 0.03155 0.03137 -0.57705 D29 1.53708 0.00018 0.00000 0.03448 0.03435 1.57144 D30 -2.64844 0.00025 0.00000 0.03527 0.03530 -2.61314 D31 0.70423 -0.00013 0.00000 0.01774 0.01772 0.72196 D32 -1.48286 -0.00017 0.00000 0.01838 0.01842 -1.46444 D33 2.71586 -0.00016 0.00000 0.01861 0.01846 2.73432 D34 0.23173 0.00003 0.00000 -0.03014 -0.03018 0.20155 D35 0.09714 -0.00008 0.00000 -0.03374 -0.03388 0.06326 D36 0.41632 -0.00006 0.00000 -0.07715 -0.07752 0.33879 D37 2.46836 -0.00013 0.00000 -0.07192 -0.07228 2.39608 D38 -1.70081 -0.00002 0.00000 -0.07366 -0.07359 -1.77440 D39 1.10606 -0.00007 0.00000 -0.04422 -0.04394 1.06211 D40 -1.09959 0.00012 0.00000 -0.04935 -0.04934 -1.14893 D41 3.12215 0.00008 0.00000 -0.04683 -0.04736 3.07478 D42 -0.84542 0.00004 0.00000 0.07501 0.07551 -0.76990 D43 -0.51021 0.00004 0.00000 0.02740 0.02801 -0.48220 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.101781 0.001800 NO RMS Displacement 0.027216 0.001200 NO Predicted change in Energy=-5.199259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064086 -0.158195 -0.112699 2 6 0 -0.014509 1.030421 -1.056763 3 1 0 -0.738558 0.931284 -1.866648 4 1 0 0.981494 1.140773 -1.488266 5 1 0 -0.250089 1.941730 -0.507221 6 6 0 0.185734 -1.495387 -0.661758 7 6 0 0.318501 -1.713178 -2.103754 8 1 0 0.577631 -2.737085 -2.357841 9 1 0 -0.643067 -1.451135 -2.558716 10 1 0 1.053844 -1.012436 -2.505022 11 6 0 0.359774 -2.616354 0.261486 12 1 0 -0.091528 -3.525265 -0.133755 13 1 0 1.448069 -2.780430 0.285555 14 1 0 0.018571 -2.399292 1.270610 15 1 0 0.610930 -0.039025 0.742286 16 1 0 -1.059043 -0.262167 0.345848 17 35 0 3.479517 -0.799357 -0.536990 18 17 0 -2.861181 -2.058761 -0.811887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518724 0.000000 3 H 2.172145 1.090867 0.000000 4 H 2.161652 1.091052 1.773595 0.000000 5 H 2.144746 1.089944 1.762852 1.766573 0.000000 6 C 1.466955 2.564338 2.862657 2.875011 3.468083 7 C 2.555121 2.955406 2.857756 2.993897 4.028718 8 H 3.478956 4.029582 3.928174 3.994627 5.099140 9 H 2.826643 2.968008 2.482740 3.240841 3.984294 10 H 2.775375 2.722517 2.719977 2.382296 3.797177 11 C 2.522344 3.895746 4.280307 4.190963 4.662508 12 H 3.367247 4.648887 4.825183 4.975739 5.482030 13 H 3.053086 4.296922 4.815614 4.328968 5.080456 14 H 2.634937 4.144960 4.637712 4.590280 4.698653 15 H 1.095832 2.184369 3.093406 2.550412 2.495199 16 H 1.100461 2.174661 2.534201 3.081559 2.497858 17 Br 3.626050 3.978250 4.749239 3.302900 4.628652 18 Cl 3.453224 4.207916 3.815550 5.045856 4.786915 6 7 8 9 10 6 C 0.000000 7 C 1.464381 0.000000 8 H 2.138246 1.086321 0.000000 9 H 2.070585 1.095568 1.784410 0.000000 10 H 2.093916 1.092147 1.795231 1.753524 0.000000 11 C 1.462613 2.532152 2.631143 3.212004 3.272286 12 H 2.115671 2.707892 2.452664 3.238309 3.639931 13 H 2.035246 2.850219 2.783359 3.772235 3.326941 14 H 2.139868 3.456450 3.686776 4.000064 4.153380 15 H 2.067153 3.314853 4.109918 3.803049 3.418877 16 H 2.021279 3.162848 4.014207 3.165940 3.626935 17 Br 3.368833 3.644426 3.935890 4.637660 3.130886 18 Cl 3.102196 3.449453 3.830865 2.888019 4.391917 11 12 13 14 15 11 C 0.000000 12 H 1.089039 0.000000 13 H 1.100857 1.760954 0.000000 14 H 1.087137 1.803380 1.777375 0.000000 15 H 2.633795 3.662617 2.902534 2.490155 0.000000 16 H 2.749974 3.437137 3.553997 2.565880 1.730828 17 Br 3.697545 4.510602 2.954321 4.219639 3.231632 18 Cl 3.440580 3.206474 4.504978 3.570116 4.307011 16 17 18 16 H 0.000000 17 Br 4.654730 0.000000 18 Cl 2.795676 6.470404 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712777 0.973782 0.784955 2 6 0 -0.495918 2.284406 0.048912 3 1 0 -1.261703 2.451045 -0.709899 4 1 0 0.483488 2.301077 -0.431589 5 1 0 -0.541461 3.111496 0.757310 6 6 0 -0.728638 -0.268985 0.005702 7 6 0 -0.701427 -0.249466 -1.458296 8 1 0 -0.639406 -1.241565 -1.896460 9 1 0 -1.620830 0.244958 -1.790732 10 1 0 0.127624 0.378204 -1.792198 11 6 0 -0.714598 -1.547611 0.715741 12 1 0 -1.337022 -2.284893 0.210756 13 1 0 0.327401 -1.892521 0.631113 14 1 0 -0.966302 -1.457136 1.769462 15 1 0 0.010374 0.826846 1.595086 16 1 0 -1.688810 0.958384 1.293028 17 35 0 2.638574 -0.164834 -0.002594 18 17 0 -3.830782 -0.281145 -0.007482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4899792 0.4374113 0.4069900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.5365167495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.5057764914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.712777 0.973782 0.784955 2 C 2 1.9255 1.100 -0.495918 2.284406 0.048912 3 H 3 1.4430 1.100 -1.261703 2.451045 -0.709899 4 H 4 1.4430 1.100 0.483488 2.301077 -0.431589 5 H 5 1.4430 1.100 -0.541461 3.111496 0.757310 6 C 6 1.9255 1.100 -0.728638 -0.268985 0.005702 7 C 7 1.9255 1.100 -0.701427 -0.249466 -1.458296 8 H 8 1.4430 1.100 -0.639406 -1.241565 -1.896460 9 H 9 1.4430 1.100 -1.620830 0.244958 -1.790732 10 H 10 1.4430 1.100 0.127624 0.378204 -1.792198 11 C 11 1.9255 1.100 -0.714598 -1.547611 0.715741 12 H 12 1.4430 1.100 -1.337022 -2.284893 0.210756 13 H 13 1.4430 1.100 0.327401 -1.892521 0.631113 14 H 14 1.4430 1.100 -0.966302 -1.457136 1.769462 15 H 15 1.4430 1.100 0.010374 0.826846 1.595086 16 H 16 1.4430 1.100 -1.688810 0.958384 1.293028 17 Br 17 2.0945 1.100 2.638574 -0.164834 -0.002594 18 Cl 18 1.9735 1.100 -3.830782 -0.281145 -0.007482 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.26D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002252 0.000299 -0.000655 Ang= 0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 907 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 811 96. Error on total polarization charges = 0.03576 SCF Done: E(RB3LYP) = -3231.79901091 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112005 0.000127056 0.000095943 2 6 -0.000063550 0.000087107 -0.000036830 3 1 -0.000031329 0.000017788 0.000032434 4 1 0.000008466 -0.000034458 -0.000010215 5 1 0.000042294 0.000033688 -0.000023647 6 6 0.000047815 -0.000040627 -0.000334210 7 6 -0.000222743 0.000088384 -0.000090287 8 1 -0.000056287 -0.000047792 0.000198139 9 1 0.000105867 0.000147586 -0.000039728 10 1 -0.000035786 -0.000104609 0.000116619 11 6 -0.000788779 -0.000444529 0.000184734 12 1 0.000166939 -0.000046767 0.000051721 13 1 0.000217736 0.000262626 -0.000222596 14 1 -0.000093835 0.000009780 0.000013191 15 1 0.000047228 0.000049641 -0.000090255 16 1 0.000119160 -0.000003783 0.000030114 17 35 0.000242474 -0.000002114 0.000041310 18 17 0.000406333 -0.000098977 0.000083562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788779 RMS 0.000176193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326750 RMS 0.000111953 Search for a saddle point. Step number 41 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00260 0.00077 0.00256 0.00356 0.00656 Eigenvalues --- 0.00930 0.01250 0.01828 0.02409 0.03439 Eigenvalues --- 0.03618 0.03828 0.04112 0.04904 0.05383 Eigenvalues --- 0.05758 0.06025 0.06063 0.07623 0.07968 Eigenvalues --- 0.09003 0.09693 0.09849 0.11660 0.12210 Eigenvalues --- 0.12970 0.15905 0.15936 0.15976 0.16032 Eigenvalues --- 0.17041 0.22542 0.25173 0.26386 0.27712 Eigenvalues --- 0.30061 0.33187 0.33700 0.33855 0.33999 Eigenvalues --- 0.34251 0.34278 0.34327 0.34447 0.34492 Eigenvalues --- 0.34812 0.34826 0.34893 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 D13 1 -0.41443 -0.40605 -0.31777 0.28515 -0.20528 D15 D28 D40 D17 D29 1 -0.19689 -0.14232 0.14176 0.13988 -0.13964 RFO step: Lambda0=3.359214054D-05 Lambda=-3.99187758D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02652016 RMS(Int)= 0.00042300 Iteration 2 RMS(Cart)= 0.00046528 RMS(Int)= 0.00011110 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86997 0.00009 0.00000 0.00082 0.00082 2.87079 R2 2.77214 0.00026 0.00000 -0.00044 -0.00044 2.77170 R3 2.07082 -0.00004 0.00000 -0.00168 -0.00168 2.06915 R4 2.07957 -0.00009 0.00000 0.00250 0.00250 2.08207 R5 2.06144 -0.00001 0.00000 -0.00013 -0.00013 2.06131 R6 2.06179 0.00000 0.00000 0.00007 0.00007 2.06186 R7 2.05970 0.00001 0.00000 0.00001 0.00001 2.05970 R8 2.76728 -0.00013 0.00000 -0.00019 -0.00026 2.76702 R9 2.76394 0.00028 0.00000 -0.00098 -0.00104 2.76290 R10 2.05285 -0.00002 0.00000 -0.00004 -0.00004 2.05281 R11 2.07032 -0.00016 0.00000 0.00040 0.00039 2.07071 R12 2.06386 -0.00003 0.00000 -0.00087 -0.00079 2.06307 R13 5.45757 -0.00011 0.00000 0.01312 0.01313 5.47069 R14 5.91652 0.00012 0.00000 0.00831 0.00846 5.92497 R15 2.05799 -0.00005 0.00000 -0.00117 -0.00117 2.05682 R16 2.08032 0.00027 0.00000 0.00189 0.00177 2.08209 R17 2.05439 0.00007 0.00000 0.00019 0.00020 2.05459 R18 5.58286 0.00006 0.00000 -0.04345 -0.04354 5.53932 R19 6.74654 -0.00030 0.00000 -0.05899 -0.05899 6.68756 A1 2.06598 0.00005 0.00000 0.00060 0.00055 2.06653 A2 1.96035 -0.00003 0.00000 0.00231 0.00226 1.96261 A3 1.94172 -0.00002 0.00000 -0.00256 -0.00260 1.93912 A4 1.86111 -0.00003 0.00000 0.01032 0.01030 1.87141 A5 1.79652 0.00001 0.00000 -0.01234 -0.01235 1.78416 A6 1.81532 0.00001 0.00000 0.00088 0.00092 1.81624 A7 1.94842 -0.00001 0.00000 0.00103 0.00103 1.94945 A8 1.93350 -0.00004 0.00000 -0.00217 -0.00217 1.93133 A9 1.91124 0.00006 0.00000 -0.00015 -0.00015 1.91109 A10 1.89809 0.00003 0.00000 0.00073 0.00073 1.89882 A11 1.88268 -0.00002 0.00000 -0.00011 -0.00011 1.88256 A12 1.88825 -0.00001 0.00000 0.00072 0.00072 1.88897 A13 2.11715 -0.00005 0.00000 -0.00142 -0.00140 2.11574 A14 2.07444 0.00011 0.00000 0.00068 0.00071 2.07515 A15 2.09071 -0.00005 0.00000 0.00137 0.00121 2.09192 A16 1.97374 -0.00008 0.00000 -0.00108 -0.00110 1.97264 A17 1.86897 0.00012 0.00000 -0.00306 -0.00298 1.86600 A18 1.90436 -0.00007 0.00000 0.00166 0.00146 1.90583 A19 1.91524 -0.00002 0.00000 -0.00068 -0.00073 1.91451 A20 1.93715 0.00003 0.00000 0.00129 0.00135 1.93850 A21 1.85970 0.00003 0.00000 0.00190 0.00202 1.86172 A22 1.95260 -0.00026 0.00000 0.00106 0.00090 1.95350 A23 1.91172 0.00021 0.00000 -0.00738 -0.00743 1.90429 A24 1.94040 0.00009 0.00000 0.00614 0.00621 1.94661 A25 1.81900 -0.00026 0.00000 -0.00907 -0.00943 1.80957 A26 1.97747 0.00014 0.00000 -0.00012 -0.00008 1.97739 A27 1.86839 0.00001 0.00000 0.00183 0.00182 1.87021 A28 1.95353 -0.00002 0.00000 0.00361 0.00352 1.95705 A29 1.89625 0.00001 0.00000 -0.00350 -0.00324 1.89300 A30 2.18186 0.00033 0.00000 0.02155 0.02106 2.20292 A31 1.29819 -0.00022 0.00000 0.01923 0.01918 1.31736 A32 1.15561 -0.00014 0.00000 0.00785 0.00766 1.16327 A33 1.32159 0.00015 0.00000 0.00159 0.00146 1.32306 D1 1.02739 0.00004 0.00000 0.01133 0.01133 1.03872 D2 -1.09078 0.00004 0.00000 0.01120 0.01120 -1.07958 D3 3.11110 0.00005 0.00000 0.01174 0.01174 3.12284 D4 -3.07436 0.00002 0.00000 0.02887 0.02887 -3.04549 D5 1.09066 0.00002 0.00000 0.02874 0.02874 1.11940 D6 -0.99065 0.00002 0.00000 0.02928 0.02928 -0.96137 D7 -1.04744 0.00000 0.00000 0.02977 0.02977 -1.01768 D8 3.11757 0.00000 0.00000 0.02964 0.02964 -3.13598 D9 1.03626 0.00001 0.00000 0.03018 0.03018 1.06644 D10 -0.12877 0.00010 0.00000 -0.04183 -0.04179 -0.17056 D11 2.96757 0.00005 0.00000 -0.02566 -0.02569 2.94188 D12 -2.35792 0.00013 0.00000 -0.05494 -0.05493 -2.41285 D13 0.73842 0.00007 0.00000 -0.03877 -0.03883 0.69959 D14 2.02044 0.00012 0.00000 -0.05459 -0.05453 1.96592 D15 -1.16640 0.00007 0.00000 -0.03842 -0.03843 -1.20483 D16 3.06345 -0.00000 0.00000 0.01092 0.01082 3.07427 D17 -1.10790 0.00000 0.00000 0.00732 0.00722 -1.10068 D18 0.89849 0.00006 0.00000 0.00877 0.00875 0.90724 D19 -0.03248 0.00005 0.00000 -0.00538 -0.00542 -0.03789 D20 2.07936 0.00006 0.00000 -0.00898 -0.00902 2.07034 D21 -2.19744 0.00012 0.00000 -0.00753 -0.00749 -2.20493 D22 2.49472 0.00014 0.00000 0.02683 0.02681 2.52153 D23 -1.78138 0.00005 0.00000 0.02684 0.02660 -1.75478 D24 0.27676 -0.00002 0.00000 0.01692 0.01686 0.29362 D25 -0.69142 0.00008 0.00000 0.04267 0.04261 -0.64881 D26 1.31566 -0.00001 0.00000 0.04268 0.04241 1.35807 D27 -2.90938 -0.00008 0.00000 0.03276 0.03266 -2.87671 D28 -0.57705 -0.00016 0.00000 -0.01739 -0.01742 -0.59447 D29 1.57144 -0.00019 0.00000 -0.02104 -0.02106 1.55037 D30 -2.61314 -0.00015 0.00000 -0.01876 -0.01866 -2.63180 D31 0.72196 0.00004 0.00000 -0.00171 -0.00188 0.72008 D32 -1.46444 0.00017 0.00000 -0.00241 -0.00247 -1.46691 D33 2.73432 0.00016 0.00000 -0.00346 -0.00358 2.73074 D34 0.20155 0.00005 0.00000 0.01456 0.01463 0.21618 D35 0.06326 0.00000 0.00000 -0.01177 -0.01172 0.05154 D36 0.33879 0.00004 0.00000 -0.04591 -0.04602 0.29277 D37 2.39608 0.00002 0.00000 -0.04247 -0.04268 2.35340 D38 -1.77440 0.00001 0.00000 -0.03906 -0.03925 -1.81365 D39 1.06211 0.00010 0.00000 0.00640 0.00642 1.06853 D40 -1.14893 -0.00012 0.00000 -0.00489 -0.00499 -1.15392 D41 3.07478 -0.00013 0.00000 -0.00707 -0.00726 3.06752 D42 -0.76990 -0.00005 0.00000 0.04223 0.04245 -0.72745 D43 -0.48220 -0.00001 0.00000 0.00034 0.00015 -0.48206 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.096470 0.001800 NO RMS Displacement 0.026547 0.001200 NO Predicted change in Energy=-3.412920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070176 -0.156567 -0.115354 2 6 0 0.010385 1.036138 -1.052803 3 1 0 -0.700117 0.950677 -1.876040 4 1 0 1.015817 1.134512 -1.464993 5 1 0 -0.223309 1.947622 -0.502740 6 6 0 0.187030 -1.492801 -0.662706 7 6 0 0.304918 -1.712209 -2.105608 8 1 0 0.561199 -2.736726 -2.360033 9 1 0 -0.663712 -1.453206 -2.547643 10 1 0 1.034189 -1.011547 -2.516835 11 6 0 0.363200 -2.612639 0.260631 12 1 0 -0.057136 -3.532335 -0.142029 13 1 0 1.456070 -2.746047 0.302948 14 1 0 0.002834 -2.402821 1.264725 15 1 0 0.568062 -0.039081 0.766549 16 1 0 -1.084412 -0.266200 0.300865 17 35 0 3.472970 -0.800818 -0.557642 18 17 0 -2.865808 -2.109811 -0.786827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519159 0.000000 3 H 2.173208 1.090797 0.000000 4 H 2.160507 1.091087 1.774031 0.000000 5 H 2.145024 1.089948 1.762725 1.767063 0.000000 6 C 1.466722 2.564939 2.868763 2.869378 3.468499 7 C 2.553787 2.957796 2.855479 3.003263 4.030208 8 H 3.477706 4.030726 3.927100 3.999283 5.099815 9 H 2.819502 2.980904 2.496203 3.269440 3.992646 10 H 2.778079 2.717458 2.696064 2.390037 3.794017 11 C 2.522196 3.893991 4.288733 4.176701 4.660763 12 H 3.375899 4.658864 4.849497 4.967990 5.494330 13 H 3.034767 4.270010 4.802385 4.286977 5.049750 14 H 2.637348 4.146978 4.648064 4.581508 4.701215 15 H 1.094945 2.185667 3.093732 2.560778 2.486836 16 H 1.101786 2.174185 2.523368 3.080781 2.507645 17 Br 3.628300 3.950833 4.713869 3.256745 4.606454 18 Cl 3.475859 4.270857 3.904253 5.104170 4.850388 6 7 8 9 10 6 C 0.000000 7 C 1.464241 0.000000 8 H 2.137351 1.086300 0.000000 9 H 2.068410 1.095775 1.784104 0.000000 10 H 2.094535 1.091729 1.795703 1.754674 0.000000 11 C 1.462062 2.532441 2.631061 3.207061 3.275368 12 H 2.119061 2.701774 2.436160 3.236926 3.631125 13 H 2.028194 2.862710 2.809332 3.780315 3.337311 14 H 2.139405 3.453598 3.682681 3.984997 4.159270 15 H 2.073947 3.334349 4.129510 3.808003 3.455948 16 H 2.012358 3.132458 3.986466 3.114478 3.603255 17 Br 3.359655 3.641892 3.933797 4.636577 3.135362 18 Cl 3.117038 3.456989 3.822614 2.894966 4.405575 11 12 13 14 15 11 C 0.000000 12 H 1.088420 0.000000 13 H 1.101795 1.762397 0.000000 14 H 1.087241 1.805092 1.776151 0.000000 15 H 2.630803 3.663224 2.886372 2.480912 0.000000 16 H 2.757350 3.452404 3.550168 2.583850 1.731795 17 Br 3.690926 4.482808 2.931283 4.234298 3.282105 18 Cl 3.431690 3.213717 4.502336 3.538902 4.300274 16 17 18 16 H 0.000000 17 Br 4.668252 0.000000 18 Cl 2.784842 6.476580 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709037 0.992672 0.781568 2 6 0 -0.443572 2.296956 0.049300 3 1 0 -1.187976 2.482829 -0.726040 4 1 0 0.546441 2.286353 -0.409211 5 1 0 -0.483071 3.125610 0.756236 6 6 0 -0.725251 -0.252101 0.005972 7 6 0 -0.704417 -0.234549 -1.458016 8 1 0 -0.652641 -1.228112 -1.894134 9 1 0 -1.623975 0.264336 -1.783974 10 1 0 0.126355 0.386951 -1.797762 11 6 0 -0.725631 -1.528685 0.718683 12 1 0 -1.324304 -2.275407 0.200363 13 1 0 0.324241 -1.858324 0.663382 14 1 0 -1.002802 -1.436385 1.765941 15 1 0 -0.027438 0.840386 1.624856 16 1 0 -1.709636 0.993222 1.242800 17 35 0 2.633627 -0.180386 -0.002711 18 17 0 -3.842040 -0.289041 -0.007800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4803719 0.4372397 0.4065585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.4852453345 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.4545232707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.709037 0.992672 0.781568 2 C 2 1.9255 1.100 -0.443572 2.296956 0.049300 3 H 3 1.4430 1.100 -1.187976 2.482829 -0.726040 4 H 4 1.4430 1.100 0.546441 2.286353 -0.409211 5 H 5 1.4430 1.100 -0.483071 3.125610 0.756236 6 C 6 1.9255 1.100 -0.725251 -0.252101 0.005972 7 C 7 1.9255 1.100 -0.704417 -0.234549 -1.458016 8 H 8 1.4430 1.100 -0.652641 -1.228112 -1.894134 9 H 9 1.4430 1.100 -1.623975 0.264336 -1.783974 10 H 10 1.4430 1.100 0.126355 0.386951 -1.797762 11 C 11 1.9255 1.100 -0.725631 -1.528685 0.718683 12 H 12 1.4430 1.100 -1.324304 -2.275407 0.200363 13 H 13 1.4430 1.100 0.324241 -1.858324 0.663382 14 H 14 1.4430 1.100 -1.002802 -1.436385 1.765941 15 H 15 1.4430 1.100 -0.027438 0.840386 1.624856 16 H 16 1.4430 1.100 -1.709636 0.993222 1.242800 17 Br 17 2.0945 1.100 2.633627 -0.180386 -0.002711 18 Cl 18 1.9735 1.100 -3.842040 -0.289041 -0.007800 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.30D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000711 0.000251 0.002350 Ang= 0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7422987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 854 316. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-13 for 981 953. Error on total polarization charges = 0.03580 SCF Done: E(RB3LYP) = -3231.79901629 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068949 -0.000015705 -0.000031518 2 6 0.000004403 0.000031867 -0.000017943 3 1 0.000018818 -0.000005965 -0.000016445 4 1 -0.000012969 0.000017381 0.000015576 5 1 -0.000012678 0.000005046 -0.000021753 6 6 -0.000101575 -0.000054822 -0.000201118 7 6 -0.000076869 0.000021273 0.000145809 8 1 -0.000020656 0.000002660 0.000093483 9 1 0.000055052 0.000131546 -0.000126618 10 1 -0.000079445 -0.000021804 -0.000086390 11 6 0.000022464 -0.000103271 0.000185596 12 1 -0.000005856 -0.000019142 0.000042294 13 1 0.000089350 0.000043825 -0.000067805 14 1 -0.000087718 -0.000003488 -0.000040452 15 1 0.000043726 -0.000039662 -0.000019634 16 1 0.000047116 0.000051850 0.000018519 17 35 0.000087709 -0.000026687 0.000061832 18 17 0.000098076 -0.000014900 0.000066567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201118 RMS 0.000069100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176322 RMS 0.000042456 Search for a saddle point. Step number 42 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00212 0.00095 0.00243 0.00398 0.00580 Eigenvalues --- 0.00902 0.00978 0.01826 0.02404 0.03421 Eigenvalues --- 0.03624 0.03834 0.04110 0.04912 0.05383 Eigenvalues --- 0.05757 0.06003 0.06048 0.07632 0.07963 Eigenvalues --- 0.09006 0.09713 0.09871 0.11678 0.12217 Eigenvalues --- 0.12969 0.15898 0.15937 0.15979 0.16032 Eigenvalues --- 0.17080 0.22534 0.25197 0.26431 0.27749 Eigenvalues --- 0.30065 0.33232 0.33716 0.33858 0.34009 Eigenvalues --- 0.34251 0.34278 0.34334 0.34449 0.34493 Eigenvalues --- 0.34812 0.34827 0.34894 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 R13 1 -0.43167 -0.42141 -0.32992 -0.22898 0.22343 D15 D29 D28 D17 D30 1 -0.21872 -0.14211 -0.14184 0.14115 -0.13834 RFO step: Lambda0=1.713614292D-06 Lambda=-3.96870258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528889 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87079 0.00005 0.00000 0.00028 0.00028 2.87107 R2 2.77170 0.00002 0.00000 -0.00020 -0.00020 2.77150 R3 2.06915 0.00000 0.00000 -0.00033 -0.00033 2.06882 R4 2.08207 -0.00004 0.00000 0.00041 0.00041 2.08249 R5 2.06131 -0.00000 0.00000 -0.00005 -0.00005 2.06126 R6 2.06186 -0.00002 0.00000 -0.00005 -0.00005 2.06181 R7 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R8 2.76702 -0.00010 0.00000 -0.00020 -0.00020 2.76682 R9 2.76290 0.00018 0.00000 0.00038 0.00038 2.76328 R10 2.05281 -0.00003 0.00000 -0.00010 -0.00010 2.05270 R11 2.07071 -0.00000 0.00000 0.00012 0.00012 2.07084 R12 2.06307 0.00001 0.00000 -0.00012 -0.00012 2.06295 R13 5.47069 0.00001 0.00000 0.00871 0.00871 5.47940 R14 5.92497 0.00010 0.00000 0.00995 0.00995 5.93492 R15 2.05682 0.00001 0.00000 -0.00009 -0.00009 2.05673 R16 2.08209 0.00008 0.00000 0.00037 0.00037 2.08246 R17 2.05459 -0.00000 0.00000 0.00002 0.00002 2.05461 R18 5.53932 -0.00001 0.00000 -0.01158 -0.01157 5.52775 R19 6.68756 -0.00009 0.00000 -0.01091 -0.01091 6.67664 A1 2.06653 0.00005 0.00000 0.00029 0.00029 2.06682 A2 1.96261 0.00002 0.00000 0.00051 0.00050 1.96312 A3 1.93912 -0.00004 0.00000 -0.00046 -0.00047 1.93866 A4 1.87141 -0.00006 0.00000 0.00144 0.00144 1.87285 A5 1.78416 0.00002 0.00000 -0.00226 -0.00226 1.78190 A6 1.81624 0.00000 0.00000 0.00028 0.00029 1.81653 A7 1.94945 0.00000 0.00000 0.00039 0.00039 1.94984 A8 1.93133 0.00001 0.00000 -0.00046 -0.00046 1.93087 A9 1.91109 0.00001 0.00000 0.00005 0.00005 1.91114 A10 1.89882 -0.00001 0.00000 0.00004 0.00004 1.89887 A11 1.88256 -0.00001 0.00000 -0.00015 -0.00015 1.88242 A12 1.88897 -0.00001 0.00000 0.00013 0.00013 1.88910 A13 2.11574 -0.00007 0.00000 -0.00048 -0.00048 2.11526 A14 2.07515 0.00000 0.00000 0.00028 0.00028 2.07543 A15 2.09192 0.00006 0.00000 0.00031 0.00031 2.09223 A16 1.97264 -0.00007 0.00000 -0.00062 -0.00062 1.97202 A17 1.86600 0.00007 0.00000 -0.00028 -0.00029 1.86571 A18 1.90583 0.00003 0.00000 0.00129 0.00130 1.90713 A19 1.91451 0.00002 0.00000 0.00017 0.00017 1.91468 A20 1.93850 0.00001 0.00000 0.00005 0.00005 1.93855 A21 1.86172 -0.00006 0.00000 -0.00063 -0.00063 1.86110 A22 1.95350 -0.00013 0.00000 -0.00273 -0.00274 1.95076 A23 1.90429 0.00000 0.00000 -0.00345 -0.00345 1.90085 A24 1.94661 0.00000 0.00000 0.00025 0.00025 1.94686 A25 1.80957 -0.00003 0.00000 -0.00044 -0.00044 1.80913 A26 1.97739 0.00003 0.00000 -0.00003 -0.00003 1.97736 A27 1.87021 0.00001 0.00000 0.00045 0.00045 1.87066 A28 1.95705 -0.00003 0.00000 -0.00001 -0.00001 1.95704 A29 1.89300 0.00002 0.00000 -0.00023 -0.00023 1.89277 A30 2.20292 0.00005 0.00000 0.00112 0.00112 2.20404 A31 1.31736 -0.00002 0.00000 0.00146 0.00145 1.31881 A32 1.16327 0.00001 0.00000 0.00074 0.00074 1.16400 A33 1.32306 0.00007 0.00000 0.00037 0.00036 1.32342 D1 1.03872 0.00000 0.00000 -0.00183 -0.00183 1.03689 D2 -1.07958 -0.00000 0.00000 -0.00183 -0.00183 -1.08141 D3 3.12284 -0.00000 0.00000 -0.00173 -0.00173 3.12111 D4 -3.04549 -0.00002 0.00000 0.00101 0.00101 -3.04448 D5 1.11940 -0.00002 0.00000 0.00101 0.00101 1.12040 D6 -0.96137 -0.00002 0.00000 0.00110 0.00110 -0.96027 D7 -1.01768 -0.00003 0.00000 0.00138 0.00138 -1.01629 D8 -3.13598 -0.00003 0.00000 0.00138 0.00138 -3.13459 D9 1.06644 -0.00003 0.00000 0.00148 0.00148 1.06792 D10 -0.17056 0.00003 0.00000 -0.00875 -0.00875 -0.17932 D11 2.94188 0.00000 0.00000 -0.00416 -0.00416 2.93772 D12 -2.41285 0.00002 0.00000 -0.01105 -0.01105 -2.42390 D13 0.69959 -0.00001 0.00000 -0.00645 -0.00645 0.69314 D14 1.96592 0.00002 0.00000 -0.01093 -0.01093 1.95498 D15 -1.20483 -0.00000 0.00000 -0.00634 -0.00634 -1.21116 D16 3.07427 0.00001 0.00000 0.00532 0.00532 3.07960 D17 -1.10068 0.00004 0.00000 0.00497 0.00497 -1.09571 D18 0.90724 0.00003 0.00000 0.00472 0.00473 0.91196 D19 -0.03789 0.00003 0.00000 0.00068 0.00068 -0.03721 D20 2.07034 0.00007 0.00000 0.00033 0.00033 2.07067 D21 -2.20493 0.00005 0.00000 0.00009 0.00009 -2.20484 D22 2.52153 0.00001 0.00000 -0.00144 -0.00144 2.52009 D23 -1.75478 0.00000 0.00000 -0.00105 -0.00104 -1.75582 D24 0.29362 0.00002 0.00000 -0.00161 -0.00161 0.29201 D25 -0.64881 -0.00002 0.00000 0.00308 0.00308 -0.64573 D26 1.35807 -0.00003 0.00000 0.00347 0.00348 1.36155 D27 -2.87671 -0.00000 0.00000 0.00291 0.00291 -2.87380 D28 -0.59447 -0.00002 0.00000 -0.00603 -0.00602 -0.60049 D29 1.55037 -0.00004 0.00000 -0.00685 -0.00685 1.54352 D30 -2.63180 -0.00005 0.00000 -0.00707 -0.00707 -2.63887 D31 0.72008 -0.00001 0.00000 -0.00384 -0.00384 0.71624 D32 -1.46691 0.00006 0.00000 -0.00402 -0.00401 -1.47092 D33 2.73074 0.00006 0.00000 -0.00386 -0.00387 2.72687 D34 0.21618 0.00001 0.00000 0.00579 0.00579 0.22197 D35 0.05154 0.00001 0.00000 0.00299 0.00299 0.05453 D36 0.29277 0.00003 0.00000 0.00047 0.00047 0.29324 D37 2.35340 0.00002 0.00000 0.00074 0.00074 2.35414 D38 -1.81365 0.00001 0.00000 0.00085 0.00085 -1.81280 D39 1.06853 -0.00004 0.00000 0.00374 0.00375 1.07228 D40 -1.15392 -0.00004 0.00000 0.00343 0.00343 -1.15049 D41 3.06752 -0.00005 0.00000 0.00304 0.00304 3.07056 D42 -0.72745 0.00002 0.00000 -0.00081 -0.00082 -0.72827 D43 -0.48206 -0.00004 0.00000 -0.00267 -0.00267 -0.48473 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.021803 0.001800 NO RMS Displacement 0.005289 0.001200 NO Predicted change in Energy=-1.126868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071110 -0.155978 -0.116573 2 6 0 0.014381 1.037676 -1.052616 3 1 0 -0.690709 0.952691 -1.880509 4 1 0 1.022428 1.136794 -1.458124 5 1 0 -0.223407 1.948558 -0.503316 6 6 0 0.188247 -1.491863 -0.663478 7 6 0 0.302189 -1.711533 -2.106551 8 1 0 0.555473 -2.736752 -2.360913 9 1 0 -0.667167 -1.450538 -2.545980 10 1 0 1.031407 -1.012746 -2.520879 11 6 0 0.364801 -2.611816 0.259968 12 1 0 -0.055209 -3.531719 -0.142431 13 1 0 1.457979 -2.744305 0.302239 14 1 0 0.004576 -2.402013 1.264126 15 1 0 0.560433 -0.038769 0.769958 16 1 0 -1.088557 -0.267219 0.291888 17 35 0 3.471340 -0.802978 -0.554602 18 17 0 -2.865091 -2.121349 -0.777741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519307 0.000000 3 H 2.173596 1.090771 0.000000 4 H 2.160288 1.091063 1.774018 0.000000 5 H 2.145189 1.089945 1.762607 1.767123 0.000000 6 C 1.466615 2.565195 2.868723 2.870046 3.468661 7 C 2.553256 2.958338 2.852198 3.008683 4.030246 8 H 3.477077 4.031219 3.923742 4.004677 5.099947 9 H 2.816591 2.980915 2.493776 3.276042 3.990396 10 H 2.780338 2.719258 2.690483 2.397927 3.796635 11 C 2.522487 3.894157 4.289691 4.175691 4.661073 12 H 3.375878 4.659683 4.851259 4.968639 5.494722 13 H 3.035285 4.268838 4.800940 4.283867 5.049647 14 H 2.637562 4.147149 4.650397 4.579282 4.701414 15 H 1.094771 2.186020 3.094079 2.561199 2.486986 16 H 1.102004 2.174146 2.523048 3.080593 2.508087 17 Br 3.627593 3.947985 4.707765 3.252113 4.607031 18 Cl 3.479390 4.283264 3.923488 5.117736 4.859830 6 7 8 9 10 6 C 0.000000 7 C 1.464137 0.000000 8 H 2.136794 1.086245 0.000000 9 H 2.068152 1.095841 1.784221 0.000000 10 H 2.095331 1.091664 1.795634 1.754265 0.000000 11 C 1.462264 2.532754 2.630776 3.207314 3.276355 12 H 2.119380 2.701588 2.434455 3.237724 3.630837 13 H 2.028162 2.864392 2.811931 3.781856 3.339200 14 H 2.139571 3.453520 3.681908 3.984150 4.160614 15 H 2.074788 3.337535 4.132976 3.807301 3.464110 16 H 2.010649 3.126137 3.979798 3.103436 3.600239 17 Br 3.356355 3.643836 3.937578 4.638121 3.140625 18 Cl 3.119644 3.459096 3.819086 2.899573 4.410241 11 12 13 14 15 11 C 0.000000 12 H 1.088373 0.000000 13 H 1.101989 1.762808 0.000000 14 H 1.087250 1.805052 1.776167 0.000000 15 H 2.630386 3.662263 2.888645 2.477519 0.000000 16 H 2.758696 3.451580 3.552592 2.587959 1.732024 17 Br 3.685920 4.477997 2.925157 4.228846 3.288138 18 Cl 3.427769 3.207523 4.499263 3.533127 4.297293 16 17 18 16 H 0.000000 17 Br 4.668645 0.000000 18 Cl 2.781722 6.475975 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707868 0.996766 0.779292 2 6 0 -0.435046 2.301180 0.049658 3 1 0 -1.173691 2.489349 -0.730583 4 1 0 0.558040 2.288568 -0.402051 5 1 0 -0.477601 3.129443 0.756871 6 6 0 -0.723632 -0.247298 0.002752 7 6 0 -0.706260 -0.227783 -1.461152 8 1 0 -0.659000 -1.221133 -1.898132 9 1 0 -1.625171 0.274499 -1.783923 10 1 0 0.125081 0.391486 -1.803364 11 6 0 -0.725891 -1.524816 0.714201 12 1 0 -1.325300 -2.270355 0.195130 13 1 0 0.323948 -1.855220 0.658957 14 1 0 -1.003090 -1.433213 1.761523 15 1 0 -0.033216 0.842640 1.627593 16 1 0 -1.712342 0.998799 1.232549 17 35 0 2.632125 -0.184064 -0.001422 18 17 0 -3.842933 -0.292995 -0.004314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4765017 0.4374268 0.4066065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.5100163324 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.4792957783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.707868 0.996766 0.779292 2 C 2 1.9255 1.100 -0.435046 2.301180 0.049658 3 H 3 1.4430 1.100 -1.173691 2.489349 -0.730583 4 H 4 1.4430 1.100 0.558040 2.288568 -0.402051 5 H 5 1.4430 1.100 -0.477601 3.129443 0.756871 6 C 6 1.9255 1.100 -0.723632 -0.247298 0.002752 7 C 7 1.9255 1.100 -0.706260 -0.227783 -1.461152 8 H 8 1.4430 1.100 -0.659000 -1.221133 -1.898132 9 H 9 1.4430 1.100 -1.625171 0.274499 -1.783923 10 H 10 1.4430 1.100 0.125081 0.391486 -1.803364 11 C 11 1.9255 1.100 -0.725891 -1.524816 0.714201 12 H 12 1.4430 1.100 -1.325300 -2.270355 0.195130 13 H 13 1.4430 1.100 0.323948 -1.855220 0.658957 14 H 14 1.4430 1.100 -1.003090 -1.433213 1.761523 15 H 15 1.4430 1.100 -0.033216 0.842640 1.627593 16 H 16 1.4430 1.100 -1.712342 0.998799 1.232549 17 Br 17 2.0945 1.100 2.632125 -0.184064 -0.001422 18 Cl 18 1.9735 1.100 -3.842933 -0.292995 -0.004314 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.31D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000345 -0.000027 0.000367 Ang= -0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 861 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-12 for 970 954. Error on total polarization charges = 0.03580 SCF Done: E(RB3LYP) = -3231.79901750 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015471 -0.000013487 -0.000046761 2 6 0.000017089 -0.000004560 0.000014866 3 1 0.000011145 -0.000012096 -0.000015269 4 1 -0.000002618 0.000006335 -0.000006057 5 1 -0.000011571 -0.000002630 -0.000008556 6 6 -0.000139458 -0.000031767 -0.000058745 7 6 -0.000099543 -0.000073088 0.000105732 8 1 -0.000004806 -0.000009952 0.000017777 9 1 0.000052822 0.000070989 -0.000113621 10 1 -0.000038297 0.000027753 -0.000023056 11 6 0.000217839 -0.000022102 0.000114081 12 1 -0.000007158 -0.000006386 0.000022867 13 1 -0.000035231 0.000031828 -0.000052473 14 1 -0.000088340 0.000017198 -0.000058370 15 1 0.000029854 -0.000010598 0.000008014 16 1 0.000011028 0.000035950 0.000024419 17 35 0.000057441 -0.000010360 0.000033011 18 17 0.000014335 0.000006972 0.000042140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217839 RMS 0.000055431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079391 RMS 0.000023584 Search for a saddle point. Step number 43 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00089 0.00084 0.00242 0.00326 0.00504 Eigenvalues --- 0.00823 0.00923 0.01824 0.02397 0.03401 Eigenvalues --- 0.03621 0.03835 0.04099 0.04916 0.05384 Eigenvalues --- 0.05758 0.06014 0.06052 0.07634 0.07955 Eigenvalues --- 0.09005 0.09715 0.09869 0.11654 0.12201 Eigenvalues --- 0.12966 0.15881 0.15937 0.15977 0.16033 Eigenvalues --- 0.17067 0.22534 0.25203 0.26442 0.27759 Eigenvalues --- 0.30067 0.33226 0.33716 0.33855 0.34011 Eigenvalues --- 0.34251 0.34278 0.34334 0.34450 0.34493 Eigenvalues --- 0.34812 0.34828 0.34894 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 R13 1 -0.43267 -0.41913 -0.32754 -0.24806 0.24320 D15 D17 D11 D28 D16 1 -0.23451 0.14440 -0.14292 -0.13602 0.13295 RFO step: Lambda0=9.205188150D-07 Lambda=-1.76916834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00620385 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87107 -0.00001 0.00000 0.00005 0.00005 2.87113 R2 2.77150 -0.00002 0.00000 -0.00059 -0.00059 2.77091 R3 2.06882 0.00002 0.00000 -0.00026 -0.00026 2.06855 R4 2.08249 -0.00000 0.00000 0.00071 0.00071 2.08319 R5 2.06126 0.00000 0.00000 -0.00002 -0.00002 2.06124 R6 2.06181 -0.00000 0.00000 -0.00001 -0.00001 2.06180 R7 2.05970 -0.00000 0.00000 -0.00001 -0.00001 2.05969 R8 2.76682 -0.00003 0.00000 -0.00018 -0.00018 2.76664 R9 2.76328 0.00002 0.00000 -0.00037 -0.00037 2.76290 R10 2.05270 0.00000 0.00000 -0.00005 -0.00005 2.05266 R11 2.07084 0.00000 0.00000 0.00013 0.00013 2.07097 R12 2.06295 0.00003 0.00000 0.00003 0.00003 2.06298 R13 5.47940 0.00002 0.00000 0.01056 0.01055 5.48995 R14 5.93492 0.00006 0.00000 0.01197 0.01197 5.94689 R15 2.05673 0.00000 0.00000 -0.00010 -0.00010 2.05663 R16 2.08246 -0.00003 0.00000 0.00003 0.00003 2.08249 R17 2.05461 -0.00002 0.00000 -0.00006 -0.00006 2.05455 R18 5.52775 -0.00000 0.00000 -0.00816 -0.00816 5.51958 R19 6.67664 -0.00002 0.00000 -0.00707 -0.00707 6.66958 A1 2.06682 0.00000 0.00000 0.00024 0.00024 2.06706 A2 1.96312 0.00001 0.00000 0.00074 0.00074 1.96386 A3 1.93866 -0.00001 0.00000 -0.00070 -0.00070 1.93795 A4 1.87285 -0.00001 0.00000 0.00217 0.00217 1.87501 A5 1.78190 0.00002 0.00000 -0.00280 -0.00280 1.77910 A6 1.81653 -0.00000 0.00000 0.00004 0.00004 1.81657 A7 1.94984 -0.00001 0.00000 0.00029 0.00029 1.95013 A8 1.93087 0.00001 0.00000 -0.00046 -0.00046 1.93041 A9 1.91114 -0.00001 0.00000 -0.00008 -0.00008 1.91106 A10 1.89887 -0.00001 0.00000 0.00002 0.00002 1.89889 A11 1.88242 0.00000 0.00000 -0.00010 -0.00010 1.88232 A12 1.88910 0.00000 0.00000 0.00035 0.00035 1.88945 A13 2.11526 -0.00001 0.00000 -0.00029 -0.00029 2.11497 A14 2.07543 -0.00002 0.00000 0.00019 0.00019 2.07562 A15 2.09223 0.00003 0.00000 0.00018 0.00018 2.09241 A16 1.97202 -0.00002 0.00000 0.00025 0.00025 1.97228 A17 1.86571 0.00007 0.00000 -0.00005 -0.00006 1.86565 A18 1.90713 -0.00002 0.00000 0.00004 0.00004 1.90716 A19 1.91468 0.00000 0.00000 0.00020 0.00020 1.91488 A20 1.93855 0.00001 0.00000 0.00035 0.00035 1.93890 A21 1.86110 -0.00005 0.00000 -0.00087 -0.00087 1.86023 A22 1.95076 -0.00008 0.00000 -0.00118 -0.00119 1.94957 A23 1.90085 0.00002 0.00000 -0.00176 -0.00176 1.89908 A24 1.94686 -0.00000 0.00000 0.00071 0.00071 1.94757 A25 1.80913 0.00000 0.00000 -0.00111 -0.00111 1.80802 A26 1.97736 -0.00003 0.00000 -0.00052 -0.00052 1.97684 A27 1.87066 0.00001 0.00000 0.00055 0.00054 1.87120 A28 1.95704 -0.00002 0.00000 0.00035 0.00035 1.95738 A29 1.89277 0.00004 0.00000 -0.00005 -0.00004 1.89273 A30 2.20404 0.00003 0.00000 0.00318 0.00318 2.20722 A31 1.31881 0.00003 0.00000 0.00442 0.00442 1.32323 A32 1.16400 -0.00001 0.00000 -0.00007 -0.00008 1.16393 A33 1.32342 0.00002 0.00000 -0.00096 -0.00096 1.32246 D1 1.03689 -0.00000 0.00000 -0.00223 -0.00223 1.03467 D2 -1.08141 0.00000 0.00000 -0.00213 -0.00213 -1.08353 D3 3.12111 -0.00001 0.00000 -0.00222 -0.00222 3.11889 D4 -3.04448 -0.00001 0.00000 0.00188 0.00188 -3.04261 D5 1.12040 -0.00001 0.00000 0.00197 0.00197 1.12238 D6 -0.96027 -0.00001 0.00000 0.00188 0.00188 -0.95839 D7 -1.01629 -0.00002 0.00000 0.00194 0.00194 -1.01435 D8 -3.13459 -0.00001 0.00000 0.00204 0.00204 -3.13256 D9 1.06792 -0.00002 0.00000 0.00194 0.00194 1.06986 D10 -0.17932 0.00002 0.00000 -0.01033 -0.01033 -0.18964 D11 2.93772 -0.00001 0.00000 -0.00658 -0.00658 2.93114 D12 -2.42390 0.00001 0.00000 -0.01362 -0.01362 -2.43752 D13 0.69314 -0.00001 0.00000 -0.00987 -0.00987 0.68327 D14 1.95498 0.00002 0.00000 -0.01326 -0.01326 1.94173 D15 -1.21116 -0.00001 0.00000 -0.00951 -0.00951 -1.22067 D16 3.07960 -0.00001 0.00000 0.00417 0.00417 3.08377 D17 -1.09571 0.00003 0.00000 0.00454 0.00454 -1.09118 D18 0.91196 0.00001 0.00000 0.00351 0.00351 0.91547 D19 -0.03721 0.00002 0.00000 0.00039 0.00039 -0.03682 D20 2.07067 0.00006 0.00000 0.00075 0.00075 2.07142 D21 -2.20484 0.00003 0.00000 -0.00027 -0.00027 -2.20512 D22 2.52009 0.00002 0.00000 0.00304 0.00304 2.52313 D23 -1.75582 0.00002 0.00000 0.00339 0.00338 -1.75244 D24 0.29201 0.00006 0.00000 0.00240 0.00240 0.29441 D25 -0.64573 -0.00001 0.00000 0.00673 0.00673 -0.63900 D26 1.36155 -0.00000 0.00000 0.00708 0.00707 1.36862 D27 -2.87380 0.00003 0.00000 0.00609 0.00609 -2.86772 D28 -0.60049 -0.00001 0.00000 -0.00525 -0.00525 -0.60574 D29 1.54352 0.00002 0.00000 -0.00486 -0.00486 1.53866 D30 -2.63887 0.00000 0.00000 -0.00485 -0.00484 -2.64371 D31 0.71624 -0.00000 0.00000 -0.00334 -0.00334 0.71290 D32 -1.47092 0.00002 0.00000 -0.00393 -0.00393 -1.47485 D33 2.72687 0.00004 0.00000 -0.00384 -0.00384 2.72303 D34 0.22197 0.00001 0.00000 0.00461 0.00461 0.22658 D35 0.05453 -0.00002 0.00000 0.00101 0.00101 0.05554 D36 0.29324 0.00002 0.00000 -0.00365 -0.00365 0.28959 D37 2.35414 0.00002 0.00000 -0.00314 -0.00314 2.35100 D38 -1.81280 0.00003 0.00000 -0.00244 -0.00244 -1.81524 D39 1.07228 -0.00004 0.00000 0.00138 0.00138 1.07366 D40 -1.15049 -0.00001 0.00000 0.00055 0.00055 -1.14994 D41 3.07056 -0.00003 0.00000 -0.00030 -0.00030 3.07026 D42 -0.72827 0.00001 0.00000 0.00328 0.00328 -0.72498 D43 -0.48473 -0.00002 0.00000 -0.00090 -0.00091 -0.48564 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.023048 0.001800 NO RMS Displacement 0.006204 0.001200 NO Predicted change in Energy=-4.238224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072065 -0.156059 -0.117714 2 6 0 0.020190 1.038545 -1.051947 3 1 0 -0.678513 0.954476 -1.885314 4 1 0 1.031355 1.137828 -1.449566 5 1 0 -0.221957 1.948784 -0.503497 6 6 0 0.188829 -1.491495 -0.664150 7 6 0 0.298090 -1.711834 -2.107385 8 1 0 0.549126 -2.737419 -2.362397 9 1 0 -0.672178 -1.449218 -2.543998 10 1 0 1.026561 -1.013795 -2.524321 11 6 0 0.366987 -2.610961 0.259263 12 1 0 -0.048997 -3.532430 -0.143593 13 1 0 1.460666 -2.738807 0.303309 14 1 0 0.004411 -2.401825 1.262680 15 1 0 0.550979 -0.039482 0.774724 16 1 0 -1.093583 -0.268520 0.281152 17 35 0 3.470863 -0.800781 -0.553696 18 17 0 -2.868760 -2.130866 -0.769081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519336 0.000000 3 H 2.173816 1.090759 0.000000 4 H 2.159979 1.091060 1.774018 0.000000 5 H 2.145148 1.089939 1.762529 1.767339 0.000000 6 C 1.466303 2.565137 2.868152 2.870551 3.468439 7 C 2.552693 2.959014 2.848206 3.015125 4.030264 8 H 3.476766 4.031744 3.919796 4.010405 5.100057 9 H 2.814116 2.982375 2.492319 3.285212 3.989080 10 H 2.781087 2.718964 2.681361 2.405120 3.797288 11 C 2.522186 3.893383 4.290061 4.173116 4.660465 12 H 3.376548 4.660869 4.854092 4.968303 5.495739 13 H 3.032674 4.263810 4.796509 4.276117 5.045361 14 H 2.637195 4.146551 4.651990 4.576028 4.700895 15 H 1.094632 2.186459 3.094415 2.562086 2.486862 16 H 1.102379 2.173950 2.522216 3.080350 2.508354 17 Br 3.627407 3.941892 4.698027 3.242220 4.604297 18 Cl 3.485060 4.297815 3.944933 5.134035 4.870281 6 7 8 9 10 6 C 0.000000 7 C 1.464041 0.000000 8 H 2.136863 1.086221 0.000000 9 H 2.068079 1.095910 1.784384 0.000000 10 H 2.095287 1.091679 1.795841 1.753767 0.000000 11 C 1.462066 2.532627 2.631020 3.207457 3.276327 12 H 2.119660 2.700282 2.431643 3.238838 3.628803 13 H 2.027149 2.866653 2.817249 3.784075 3.340599 14 H 2.139015 3.452488 3.681103 3.981963 4.160865 15 H 2.076018 3.341746 4.137680 3.807543 3.472630 16 H 2.008443 3.118496 3.972695 3.090809 3.594596 17 Br 3.355746 3.648349 3.944428 4.641828 3.146958 18 Cl 3.125485 3.463465 3.819491 2.905158 4.416135 11 12 13 14 15 11 C 0.000000 12 H 1.088319 0.000000 13 H 1.102006 1.763133 0.000000 14 H 1.087219 1.805193 1.776128 0.000000 15 H 2.629079 3.661141 2.887233 2.473358 0.000000 16 H 2.760575 3.453212 3.553448 2.592292 1.732239 17 Br 3.683978 4.474315 2.920837 4.228339 3.296968 18 Cl 3.429000 3.210402 4.501505 3.529388 4.295559 16 17 18 16 H 0.000000 17 Br 4.670592 0.000000 18 Cl 2.778952 6.481229 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706403 0.998993 0.776944 2 6 0 -0.423400 2.302683 0.049838 3 1 0 -1.154945 2.493722 -0.736355 4 1 0 0.573283 2.286390 -0.393748 5 1 0 -0.468946 3.130864 0.756950 6 6 0 -0.722877 -0.244424 -0.000031 7 6 0 -0.709368 -0.223717 -1.463863 8 1 0 -0.666363 -1.216703 -1.902046 9 1 0 -1.627470 0.282061 -1.783700 10 1 0 0.122566 0.393812 -1.807822 11 6 0 -0.726701 -1.522235 0.710476 12 1 0 -1.323833 -2.268246 0.189574 13 1 0 0.323867 -1.850836 0.658073 14 1 0 -1.006745 -1.430828 1.757026 15 1 0 -0.040817 0.842671 1.631799 16 1 0 -1.715695 1.004180 1.220275 17 35 0 2.632376 -0.186942 -0.000357 18 17 0 -3.847975 -0.293643 -0.001041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4756037 0.4369138 0.4061283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.3600279897 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.3293252696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706403 0.998993 0.776944 2 C 2 1.9255 1.100 -0.423400 2.302683 0.049838 3 H 3 1.4430 1.100 -1.154945 2.493722 -0.736355 4 H 4 1.4430 1.100 0.573283 2.286390 -0.393748 5 H 5 1.4430 1.100 -0.468946 3.130864 0.756950 6 C 6 1.9255 1.100 -0.722877 -0.244424 -0.000031 7 C 7 1.9255 1.100 -0.709368 -0.223717 -1.463863 8 H 8 1.4430 1.100 -0.666363 -1.216703 -1.902046 9 H 9 1.4430 1.100 -1.627470 0.282061 -1.783700 10 H 10 1.4430 1.100 0.122566 0.393812 -1.807822 11 C 11 1.9255 1.100 -0.726701 -1.522235 0.710476 12 H 12 1.4430 1.100 -1.323833 -2.268246 0.189574 13 H 13 1.4430 1.100 0.323867 -1.850836 0.658073 14 H 14 1.4430 1.100 -1.006745 -1.430828 1.757026 15 H 15 1.4430 1.100 -0.040817 0.842671 1.631799 16 H 16 1.4430 1.100 -1.715695 1.004180 1.220275 17 Br 17 2.0945 1.100 2.632376 -0.186942 -0.000357 18 Cl 18 1.9735 1.100 -3.847975 -0.293643 -0.001041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.32D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 -0.000038 0.000513 Ang= -0.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 874 391. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 812 634. Error on total polarization charges = 0.03582 SCF Done: E(RB3LYP) = -3231.79901790 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027384 0.000006657 -0.000015624 2 6 0.000002083 0.000015471 -0.000000331 3 1 0.000004995 -0.000001721 -0.000005230 4 1 -0.000006468 -0.000001240 -0.000004934 5 1 -0.000002787 0.000002243 -0.000011400 6 6 -0.000093978 -0.000047891 -0.000075311 7 6 -0.000072553 0.000019243 0.000081484 8 1 0.000002765 -0.000000142 0.000015759 9 1 0.000029169 0.000015170 -0.000090858 10 1 -0.000005415 0.000015924 -0.000030152 11 6 0.000176217 -0.000016067 0.000085947 12 1 -0.000011056 -0.000002964 0.000028364 13 1 0.000002930 -0.000006251 -0.000005982 14 1 -0.000047228 -0.000002448 -0.000009576 15 1 0.000015126 -0.000009769 -0.000010762 16 1 -0.000009793 0.000009430 0.000006926 17 35 0.000011692 -0.000021691 0.000012800 18 17 -0.000023083 0.000026046 0.000028881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176217 RMS 0.000040124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077566 RMS 0.000020366 Search for a saddle point. Step number 44 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00048 0.00078 0.00254 0.00309 0.00446 Eigenvalues --- 0.00767 0.00906 0.01827 0.02388 0.03383 Eigenvalues --- 0.03620 0.03837 0.04091 0.04909 0.05385 Eigenvalues --- 0.05758 0.06017 0.06053 0.07634 0.07949 Eigenvalues --- 0.09003 0.09719 0.09875 0.11615 0.12193 Eigenvalues --- 0.12962 0.15879 0.15936 0.15978 0.16033 Eigenvalues --- 0.17057 0.22531 0.25206 0.26454 0.27764 Eigenvalues --- 0.30068 0.33226 0.33717 0.33852 0.34012 Eigenvalues --- 0.34251 0.34278 0.34334 0.34450 0.34493 Eigenvalues --- 0.34812 0.34828 0.34894 Eigenvectors required to have negative eigenvalues: D12 D14 D10 D13 R19 1 -0.41647 -0.40121 -0.31129 -0.23872 0.23392 R13 D15 D17 D16 D18 1 0.23248 -0.22346 0.16420 0.14419 0.14171 RFO step: Lambda0=2.719857395D-07 Lambda=-6.11651571D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00364005 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87113 0.00001 0.00000 0.00007 0.00007 2.87120 R2 2.77091 0.00001 0.00000 -0.00044 -0.00044 2.77047 R3 2.06855 -0.00000 0.00000 -0.00020 -0.00020 2.06835 R4 2.08319 0.00001 0.00000 0.00056 0.00056 2.08375 R5 2.06124 -0.00000 0.00000 -0.00003 -0.00003 2.06121 R6 2.06180 -0.00001 0.00000 -0.00002 -0.00002 2.06178 R7 2.05969 0.00000 0.00000 -0.00001 -0.00001 2.05967 R8 2.76664 -0.00002 0.00000 -0.00020 -0.00020 2.76643 R9 2.76290 0.00008 0.00000 0.00032 0.00032 2.76322 R10 2.05266 -0.00000 0.00000 -0.00005 -0.00005 2.05261 R11 2.07097 0.00001 0.00000 0.00007 0.00007 2.07104 R12 2.06298 0.00003 0.00000 0.00014 0.00014 2.06312 R13 5.48995 0.00002 0.00000 0.00703 0.00703 5.49698 R14 5.94689 0.00003 0.00000 0.00730 0.00730 5.95419 R15 2.05663 -0.00000 0.00000 0.00002 0.00002 2.05665 R16 2.08249 -0.00001 0.00000 -0.00010 -0.00010 2.08239 R17 2.05455 0.00000 0.00000 0.00003 0.00003 2.05458 R18 5.51958 -0.00002 0.00000 -0.00408 -0.00408 5.51550 R19 6.66958 0.00002 0.00000 0.00414 0.00414 6.67371 A1 2.06706 0.00003 0.00000 0.00037 0.00037 2.06742 A2 1.96386 0.00000 0.00000 0.00063 0.00063 1.96448 A3 1.93795 -0.00002 0.00000 -0.00059 -0.00059 1.93736 A4 1.87501 -0.00002 0.00000 0.00139 0.00139 1.87641 A5 1.77910 -0.00001 0.00000 -0.00213 -0.00213 1.77697 A6 1.81657 0.00001 0.00000 0.00006 0.00007 1.81663 A7 1.95013 0.00000 0.00000 0.00020 0.00020 1.95033 A8 1.93041 0.00000 0.00000 -0.00030 -0.00030 1.93011 A9 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91105 A10 1.89889 -0.00000 0.00000 -0.00002 -0.00002 1.89886 A11 1.88232 -0.00000 0.00000 -0.00012 -0.00012 1.88219 A12 1.88945 -0.00000 0.00000 0.00026 0.00026 1.88971 A13 2.11497 -0.00002 0.00000 -0.00034 -0.00034 2.11463 A14 2.07562 -0.00002 0.00000 -0.00001 -0.00001 2.07561 A15 2.09241 0.00005 0.00000 0.00042 0.00042 2.09282 A16 1.97228 -0.00003 0.00000 -0.00008 -0.00008 1.97219 A17 1.86565 0.00004 0.00000 0.00042 0.00041 1.86607 A18 1.90716 0.00000 0.00000 0.00005 0.00005 1.90721 A19 1.91488 0.00001 0.00000 0.00037 0.00037 1.91525 A20 1.93890 -0.00000 0.00000 -0.00003 -0.00003 1.93887 A21 1.86023 -0.00002 0.00000 -0.00075 -0.00074 1.85948 A22 1.94957 -0.00004 0.00000 -0.00024 -0.00024 1.94933 A23 1.89908 -0.00001 0.00000 -0.00097 -0.00097 1.89812 A24 1.94757 -0.00001 0.00000 -0.00002 -0.00002 1.94755 A25 1.80802 0.00003 0.00000 0.00024 0.00024 1.80826 A26 1.97684 -0.00002 0.00000 -0.00039 -0.00039 1.97645 A27 1.87120 -0.00000 0.00000 0.00026 0.00027 1.87147 A28 1.95738 -0.00002 0.00000 -0.00034 -0.00034 1.95704 A29 1.89273 0.00002 0.00000 0.00036 0.00036 1.89308 A30 2.20722 -0.00002 0.00000 0.00011 0.00011 2.20733 A31 1.32323 0.00003 0.00000 0.00193 0.00193 1.32516 A32 1.16393 0.00003 0.00000 -0.00002 -0.00002 1.16391 A33 1.32246 0.00002 0.00000 -0.00146 -0.00146 1.32100 D1 1.03467 -0.00000 0.00000 -0.00195 -0.00195 1.03272 D2 -1.08353 -0.00000 0.00000 -0.00185 -0.00185 -1.08538 D3 3.11889 -0.00000 0.00000 -0.00198 -0.00198 3.11691 D4 -3.04261 -0.00000 0.00000 0.00103 0.00103 -3.04157 D5 1.12238 -0.00000 0.00000 0.00113 0.00113 1.12351 D6 -0.95839 -0.00001 0.00000 0.00100 0.00100 -0.95739 D7 -1.01435 -0.00000 0.00000 0.00112 0.00112 -1.01323 D8 -3.13256 -0.00000 0.00000 0.00123 0.00123 -3.13133 D9 1.06986 -0.00001 0.00000 0.00109 0.00109 1.07096 D10 -0.18964 0.00002 0.00000 -0.00696 -0.00696 -0.19661 D11 2.93114 0.00000 0.00000 -0.00346 -0.00346 2.92769 D12 -2.43752 0.00001 0.00000 -0.00948 -0.00948 -2.44700 D13 0.68327 -0.00001 0.00000 -0.00597 -0.00597 0.67729 D14 1.94173 0.00001 0.00000 -0.00915 -0.00914 1.93258 D15 -1.22067 -0.00000 0.00000 -0.00564 -0.00564 -1.22631 D16 3.08377 0.00000 0.00000 0.00416 0.00416 3.08793 D17 -1.09118 0.00002 0.00000 0.00484 0.00484 -1.08633 D18 0.91547 0.00002 0.00000 0.00421 0.00422 0.91969 D19 -0.03682 0.00001 0.00000 0.00062 0.00062 -0.03619 D20 2.07142 0.00004 0.00000 0.00131 0.00131 2.07273 D21 -2.20512 0.00003 0.00000 0.00068 0.00068 -2.20443 D22 2.52313 -0.00001 0.00000 -0.00137 -0.00137 2.52176 D23 -1.75244 0.00000 0.00000 -0.00093 -0.00093 -1.75337 D24 0.29441 0.00004 0.00000 -0.00055 -0.00055 0.29385 D25 -0.63900 -0.00002 0.00000 0.00208 0.00208 -0.63691 D26 1.36862 -0.00001 0.00000 0.00251 0.00252 1.37114 D27 -2.86772 0.00002 0.00000 0.00290 0.00290 -2.86482 D28 -0.60574 0.00003 0.00000 -0.00354 -0.00354 -0.60928 D29 1.53866 0.00003 0.00000 -0.00317 -0.00317 1.53549 D30 -2.64371 0.00001 0.00000 -0.00343 -0.00343 -2.64714 D31 0.71290 -0.00001 0.00000 -0.00323 -0.00323 0.70967 D32 -1.47485 0.00002 0.00000 -0.00314 -0.00314 -1.47799 D33 2.72303 0.00003 0.00000 -0.00311 -0.00311 2.71992 D34 0.22658 -0.00001 0.00000 0.00310 0.00310 0.22968 D35 0.05554 -0.00001 0.00000 0.00227 0.00228 0.05782 D36 0.28959 0.00001 0.00000 0.00065 0.00065 0.29024 D37 2.35100 0.00002 0.00000 0.00086 0.00086 2.35186 D38 -1.81524 0.00001 0.00000 0.00080 0.00080 -1.81443 D39 1.07366 -0.00006 0.00000 0.00052 0.00052 1.07418 D40 -1.14994 -0.00002 0.00000 0.00117 0.00117 -1.14877 D41 3.07026 -0.00002 0.00000 0.00082 0.00081 3.07108 D42 -0.72498 0.00002 0.00000 -0.00067 -0.00067 -0.72565 D43 -0.48564 -0.00002 0.00000 -0.00106 -0.00106 -0.48670 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013449 0.001800 NO RMS Displacement 0.003640 0.001200 NO Predicted change in Energy=-1.696487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072517 -0.156317 -0.118525 2 6 0 0.022894 1.039062 -1.051510 3 1 0 -0.671459 0.954876 -1.888474 4 1 0 1.035958 1.139555 -1.443920 5 1 0 -0.223159 1.948614 -0.503672 6 6 0 0.190209 -1.491308 -0.664545 7 6 0 0.295829 -1.712028 -2.107884 8 1 0 0.544725 -2.738029 -2.363206 9 1 0 -0.674688 -1.447433 -2.542836 10 1 0 1.024486 -1.015172 -2.526666 11 6 0 0.369485 -2.610498 0.259252 12 1 0 -0.046425 -3.532278 -0.143000 13 1 0 1.463182 -2.737790 0.303097 14 1 0 0.006676 -2.401037 1.262536 15 1 0 0.544853 -0.039736 0.777714 16 1 0 -1.096599 -0.270515 0.274034 17 35 0 3.471002 -0.800083 -0.552847 18 17 0 -2.872448 -2.133740 -0.765082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519373 0.000000 3 H 2.173982 1.090744 0.000000 4 H 2.159786 1.091047 1.773981 0.000000 5 H 2.145173 1.089933 1.762432 1.767490 0.000000 6 C 1.466070 2.565251 2.867802 2.871265 3.468403 7 C 2.552149 2.959547 2.845376 3.019961 4.030279 8 H 3.476322 4.032279 3.916889 4.015228 5.100209 9 H 2.811915 2.982169 2.489836 3.290354 3.986879 10 H 2.782119 2.720137 2.676678 2.411497 3.799098 11 C 2.522119 3.893265 4.290476 4.172276 4.660342 12 H 3.376151 4.661260 4.855090 4.968901 5.495589 13 H 3.033173 4.263098 4.795358 4.274154 5.045494 14 H 2.636735 4.146005 4.653051 4.573853 4.700190 15 H 1.094524 2.186848 3.094709 2.562727 2.487032 16 H 1.102673 2.173781 2.521660 3.080173 2.508437 17 Br 3.627616 3.939615 4.692948 3.238154 4.604843 18 Cl 3.488245 4.304849 3.955491 5.143046 4.873673 6 7 8 9 10 6 C 0.000000 7 C 1.463934 0.000000 8 H 2.136690 1.086193 0.000000 9 H 2.068320 1.095946 1.784621 0.000000 10 H 2.095286 1.091755 1.795864 1.753369 0.000000 11 C 1.462234 2.532984 2.631399 3.208538 3.276497 12 H 2.119803 2.700226 2.430968 3.240449 3.628297 13 H 2.027439 2.868402 2.820060 3.786139 3.341771 14 H 2.138909 3.452257 3.680906 3.981768 4.161084 15 H 2.076763 3.344435 4.140792 3.807222 3.478570 16 H 2.006773 3.112933 3.967065 3.081866 3.591300 17 Br 3.354679 3.651233 3.949194 4.643905 3.150819 18 Cl 3.130925 3.466834 3.820502 2.908879 4.420460 11 12 13 14 15 11 C 0.000000 12 H 1.088332 0.000000 13 H 1.101952 1.763273 0.000000 14 H 1.087237 1.805009 1.776327 0.000000 15 H 2.628378 3.659942 2.889305 2.469905 0.000000 16 H 2.761366 3.451939 3.555386 2.594894 1.732430 17 Br 3.681917 4.472713 2.918679 4.226136 3.303160 18 Cl 3.433175 3.213923 4.505949 3.531578 4.294534 16 17 18 16 H 0.000000 17 Br 4.671953 0.000000 18 Cl 2.775791 6.485602 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706102 0.999271 0.775620 2 6 0 -0.418850 2.303141 0.050427 3 1 0 -1.145992 2.494792 -0.739673 4 1 0 0.580198 2.286384 -0.387759 5 1 0 -0.468021 3.131115 0.757530 6 6 0 -0.721279 -0.243687 -0.001676 7 6 0 -0.711091 -0.221884 -1.465411 8 1 0 -0.670795 -1.214617 -1.904355 9 1 0 -1.628622 0.286302 -1.783189 10 1 0 0.121189 0.394467 -1.810882 11 6 0 -0.724880 -1.521885 0.708483 12 1 0 -1.322325 -2.267666 0.187582 13 1 0 0.325613 -1.850536 0.656019 14 1 0 -1.005263 -1.430496 1.754961 15 1 0 -0.046225 0.842433 1.634658 16 1 0 -1.718556 1.004733 1.212420 17 35 0 2.632933 -0.187773 0.000139 18 17 0 -3.851803 -0.293799 0.000774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4752700 0.4364693 0.4057321 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.2196839557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.1889986695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706102 0.999271 0.775620 2 C 2 1.9255 1.100 -0.418850 2.303141 0.050427 3 H 3 1.4430 1.100 -1.145992 2.494792 -0.739673 4 H 4 1.4430 1.100 0.580198 2.286384 -0.387759 5 H 5 1.4430 1.100 -0.468021 3.131115 0.757530 6 C 6 1.9255 1.100 -0.721279 -0.243687 -0.001676 7 C 7 1.9255 1.100 -0.711091 -0.221884 -1.465411 8 H 8 1.4430 1.100 -0.670795 -1.214617 -1.904355 9 H 9 1.4430 1.100 -1.628622 0.286302 -1.783189 10 H 10 1.4430 1.100 0.121189 0.394467 -1.810882 11 C 11 1.9255 1.100 -0.724880 -1.521885 0.708483 12 H 12 1.4430 1.100 -1.322325 -2.267666 0.187582 13 H 13 1.4430 1.100 0.325613 -1.850536 0.656019 14 H 14 1.4430 1.100 -1.005263 -1.430496 1.754961 15 H 15 1.4430 1.100 -0.046225 0.842433 1.634658 16 H 16 1.4430 1.100 -1.718556 1.004733 1.212420 17 Br 17 2.0945 1.100 2.632933 -0.187773 0.000139 18 Cl 18 1.9735 1.100 -3.851803 -0.293799 0.000774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.33D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000196 -0.000039 0.000152 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 992 20. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 886 855. Error on total polarization charges = 0.03584 SCF Done: E(RB3LYP) = -3231.79901804 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041036 0.000009090 0.000004725 2 6 0.000000092 0.000005073 -0.000005337 3 1 -0.000001007 -0.000000789 -0.000000597 4 1 0.000002641 -0.000005181 -0.000010126 5 1 0.000008272 0.000001879 -0.000006366 6 6 -0.000040747 -0.000021599 0.000017028 7 6 0.000000532 0.000021433 0.000046006 8 1 0.000001431 -0.000002631 -0.000013796 9 1 0.000006192 -0.000031076 -0.000048848 10 1 0.000000392 0.000004170 -0.000000175 11 6 0.000073533 0.000028214 -0.000014169 12 1 -0.000002395 -0.000002004 0.000008109 13 1 0.000001729 -0.000007858 0.000015236 14 1 0.000006136 0.000007929 -0.000000415 15 1 0.000004950 0.000005364 -0.000012515 16 1 -0.000019675 -0.000012243 -0.000001014 17 35 -0.000035916 -0.000023266 -0.000003648 18 17 -0.000047195 0.000023494 0.000025902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073533 RMS 0.000020911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032569 RMS 0.000011550 Search for a saddle point. Step number 45 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00077 0.00080 0.00282 0.00308 0.00423 Eigenvalues --- 0.00728 0.00886 0.01827 0.02379 0.03375 Eigenvalues --- 0.03619 0.03831 0.04062 0.04901 0.05386 Eigenvalues --- 0.05757 0.06002 0.06048 0.07634 0.07944 Eigenvalues --- 0.09001 0.09718 0.09873 0.11562 0.12187 Eigenvalues --- 0.12959 0.15879 0.15936 0.15978 0.16033 Eigenvalues --- 0.17030 0.22523 0.25208 0.26459 0.27768 Eigenvalues --- 0.30068 0.33221 0.33716 0.33849 0.34011 Eigenvalues --- 0.34251 0.34277 0.34334 0.34449 0.34493 Eigenvalues --- 0.34812 0.34828 0.34894 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R19 R13 1 0.40970 0.39430 0.30074 -0.28975 -0.28033 D13 D15 D17 D18 D16 1 0.23879 0.22339 -0.15372 -0.13093 -0.13005 RFO step: Lambda0=1.477750850D-07 Lambda=-2.35356376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243783 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87120 0.00000 0.00000 -0.00002 -0.00002 2.87118 R2 2.77047 -0.00001 0.00000 0.00024 0.00024 2.77071 R3 2.06835 -0.00001 0.00000 0.00014 0.00014 2.06849 R4 2.08375 0.00002 0.00000 -0.00030 -0.00030 2.08345 R5 2.06121 -0.00000 0.00000 0.00002 0.00002 2.06122 R6 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 R7 2.05967 -0.00000 0.00000 0.00001 0.00001 2.05968 R8 2.76643 -0.00000 0.00000 0.00008 0.00008 2.76651 R9 2.76322 -0.00001 0.00000 -0.00011 -0.00011 2.76311 R10 2.05261 0.00000 0.00000 0.00002 0.00002 2.05263 R11 2.07104 0.00002 0.00000 -0.00006 -0.00007 2.07097 R12 2.06312 0.00000 0.00000 -0.00002 -0.00002 2.06310 R13 5.49698 0.00003 0.00000 -0.00144 -0.00144 5.49554 R14 5.95419 -0.00001 0.00000 -0.00094 -0.00094 5.95325 R15 2.05665 0.00000 0.00000 -0.00000 -0.00000 2.05665 R16 2.08239 -0.00002 0.00000 0.00007 0.00007 2.08246 R17 2.05458 -0.00000 0.00000 0.00000 0.00000 2.05458 R18 5.51550 -0.00003 0.00000 0.00012 0.00012 5.51562 R19 6.67371 0.00002 0.00000 -0.00356 -0.00356 6.67015 A1 2.06742 0.00001 0.00000 -0.00012 -0.00012 2.06730 A2 1.96448 -0.00001 0.00000 -0.00034 -0.00034 1.96415 A3 1.93736 0.00000 0.00000 0.00032 0.00031 1.93768 A4 1.87641 -0.00000 0.00000 -0.00099 -0.00099 1.87542 A5 1.77697 -0.00001 0.00000 0.00125 0.00125 1.77822 A6 1.81663 0.00001 0.00000 0.00004 0.00004 1.81668 A7 1.95033 -0.00000 0.00000 -0.00015 -0.00015 1.95018 A8 1.93011 -0.00000 0.00000 0.00023 0.00023 1.93033 A9 1.91105 0.00000 0.00000 0.00003 0.00003 1.91109 A10 1.89886 0.00000 0.00000 -0.00001 -0.00001 1.89885 A11 1.88219 0.00000 0.00000 0.00006 0.00006 1.88225 A12 1.88971 0.00000 0.00000 -0.00016 -0.00016 1.88955 A13 2.11463 -0.00000 0.00000 0.00016 0.00016 2.11478 A14 2.07561 -0.00000 0.00000 0.00001 0.00001 2.07561 A15 2.09282 0.00000 0.00000 -0.00020 -0.00020 2.09262 A16 1.97219 -0.00000 0.00000 0.00007 0.00008 1.97227 A17 1.86607 0.00001 0.00000 0.00002 0.00002 1.86609 A18 1.90721 -0.00000 0.00000 0.00005 0.00005 1.90727 A19 1.91525 -0.00000 0.00000 -0.00023 -0.00023 1.91502 A20 1.93887 -0.00000 0.00000 -0.00010 -0.00010 1.93877 A21 1.85948 -0.00001 0.00000 0.00019 0.00019 1.85967 A22 1.94933 0.00000 0.00000 -0.00062 -0.00062 1.94870 A23 1.89812 -0.00001 0.00000 0.00032 0.00032 1.89844 A24 1.94755 -0.00000 0.00000 0.00007 0.00007 1.94762 A25 1.80826 0.00003 0.00000 0.00003 0.00003 1.80829 A26 1.97645 -0.00002 0.00000 0.00018 0.00018 1.97663 A27 1.87147 -0.00001 0.00000 -0.00009 -0.00009 1.87137 A28 1.95704 0.00001 0.00000 0.00009 0.00009 1.95713 A29 1.89308 -0.00000 0.00000 -0.00032 -0.00032 1.89276 A30 2.20733 -0.00003 0.00000 0.00062 0.00062 2.20795 A31 1.32516 0.00003 0.00000 -0.00027 -0.00027 1.32489 A32 1.16391 0.00001 0.00000 -0.00019 -0.00019 1.16372 A33 1.32100 -0.00001 0.00000 0.00089 0.00089 1.32188 D1 1.03272 -0.00000 0.00000 0.00131 0.00131 1.03403 D2 -1.08538 -0.00000 0.00000 0.00127 0.00127 -1.08411 D3 3.11691 -0.00000 0.00000 0.00131 0.00131 3.11821 D4 -3.04157 -0.00000 0.00000 -0.00058 -0.00058 -3.04215 D5 1.12351 0.00000 0.00000 -0.00062 -0.00062 1.12290 D6 -0.95739 0.00000 0.00000 -0.00058 -0.00058 -0.95797 D7 -1.01323 0.00001 0.00000 -0.00053 -0.00053 -1.01376 D8 -3.13133 0.00001 0.00000 -0.00057 -0.00057 -3.13190 D9 1.07096 0.00001 0.00000 -0.00054 -0.00054 1.07042 D10 -0.19661 0.00000 0.00000 0.00468 0.00468 -0.19192 D11 2.92769 -0.00000 0.00000 0.00217 0.00217 2.92986 D12 -2.44700 0.00000 0.00000 0.00620 0.00620 -2.44080 D13 0.67729 0.00000 0.00000 0.00369 0.00369 0.68098 D14 1.93258 0.00000 0.00000 0.00598 0.00598 1.93856 D15 -1.22631 0.00000 0.00000 0.00346 0.00346 -1.22285 D16 3.08793 -0.00000 0.00000 -0.00212 -0.00212 3.08581 D17 -1.08633 0.00000 0.00000 -0.00234 -0.00234 -1.08867 D18 0.91969 0.00000 0.00000 -0.00209 -0.00209 0.91760 D19 -0.03619 -0.00000 0.00000 0.00042 0.00041 -0.03578 D20 2.07273 0.00000 0.00000 0.00019 0.00019 2.07292 D21 -2.20443 0.00000 0.00000 0.00045 0.00045 -2.20399 D22 2.52176 -0.00000 0.00000 0.00148 0.00148 2.52324 D23 -1.75337 0.00001 0.00000 0.00142 0.00142 -1.75195 D24 0.29385 0.00001 0.00000 0.00115 0.00115 0.29500 D25 -0.63691 -0.00001 0.00000 -0.00099 -0.00099 -0.63791 D26 1.37114 0.00000 0.00000 -0.00105 -0.00105 1.37009 D27 -2.86482 0.00001 0.00000 -0.00132 -0.00132 -2.86614 D28 -0.60928 0.00003 0.00000 0.00236 0.00236 -0.60692 D29 1.53549 0.00003 0.00000 0.00233 0.00233 1.53782 D30 -2.64714 0.00003 0.00000 0.00220 0.00220 -2.64495 D31 0.70967 -0.00001 0.00000 0.00118 0.00118 0.71085 D32 -1.47799 -0.00001 0.00000 0.00111 0.00111 -1.47688 D33 2.71992 0.00000 0.00000 0.00133 0.00133 2.72125 D34 0.22968 -0.00002 0.00000 -0.00210 -0.00210 0.22757 D35 0.05782 0.00000 0.00000 -0.00080 -0.00080 0.05702 D36 0.29024 -0.00000 0.00000 -0.00015 -0.00015 0.29008 D37 2.35186 0.00001 0.00000 -0.00010 -0.00010 2.35176 D38 -1.81443 0.00001 0.00000 -0.00023 -0.00023 -1.81466 D39 1.07418 -0.00002 0.00000 -0.00109 -0.00109 1.07309 D40 -1.14877 -0.00000 0.00000 -0.00141 -0.00141 -1.15018 D41 3.07108 0.00000 0.00000 -0.00114 -0.00114 3.06993 D42 -0.72565 0.00001 0.00000 0.00028 0.00028 -0.72537 D43 -0.48670 0.00000 0.00000 0.00109 0.00109 -0.48561 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009782 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-4.379168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072168 -0.156270 -0.118267 2 6 0 0.020808 1.038694 -1.052010 3 1 0 -0.676635 0.954571 -1.886420 4 1 0 1.032486 1.138522 -1.448151 5 1 0 -0.222627 1.948647 -0.503661 6 6 0 0.189325 -1.491528 -0.664564 7 6 0 0.297120 -1.711913 -2.107834 8 1 0 0.546827 -2.737745 -2.363089 9 1 0 -0.672921 -1.447884 -2.544104 10 1 0 1.026084 -1.014706 -2.525470 11 6 0 0.368311 -2.610865 0.259015 12 1 0 -0.047139 -3.532673 -0.143646 13 1 0 1.462042 -2.737997 0.303436 14 1 0 0.005228 -2.401802 1.262284 15 1 0 0.549065 -0.039736 0.775393 16 1 0 -1.094557 -0.269512 0.278518 17 35 0 3.471387 -0.801020 -0.550789 18 17 0 -2.870632 -2.130643 -0.766173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519361 0.000000 3 H 2.173870 1.090753 0.000000 4 H 2.159939 1.091048 1.773982 0.000000 5 H 2.145190 1.089937 1.762479 1.767391 0.000000 6 C 1.466197 2.565255 2.868138 2.870904 3.468486 7 C 2.552406 2.959214 2.847342 3.016774 4.030286 8 H 3.476549 4.032011 3.918835 4.012284 5.100176 9 H 2.813158 2.981723 2.490853 3.286186 3.987805 10 H 2.781672 2.719947 2.680614 2.407706 3.798480 11 C 2.522182 3.893433 4.290353 4.172942 4.660475 12 H 3.376591 4.661237 4.854779 4.968640 5.495932 13 H 3.032647 4.263541 4.796297 4.275509 5.045210 14 H 2.637106 4.146470 4.652366 4.575545 4.700732 15 H 1.094596 2.186657 3.094549 2.562447 2.486997 16 H 1.102516 2.173878 2.521902 3.080301 2.508445 17 Br 3.627610 3.942368 4.698094 3.242733 4.605282 18 Cl 3.485590 4.299631 3.948052 5.136815 4.870467 6 7 8 9 10 6 C 0.000000 7 C 1.463974 0.000000 8 H 2.136785 1.086204 0.000000 9 H 2.068343 1.095912 1.784459 0.000000 10 H 2.095352 1.091745 1.795806 1.753456 0.000000 11 C 1.462173 2.532816 2.631234 3.208452 3.276240 12 H 2.119798 2.700318 2.431180 3.240393 3.628368 13 H 2.027441 2.867772 2.819215 3.785623 3.341033 14 H 2.138979 3.452367 3.680966 3.982265 4.160921 15 H 2.076196 3.342552 4.138759 3.807256 3.474739 16 H 2.007754 3.116402 3.970440 3.087642 3.593714 17 Br 3.355842 3.651039 3.948213 4.644031 3.150322 18 Cl 3.127639 3.465551 3.820699 2.908115 4.418692 11 12 13 14 15 11 C 0.000000 12 H 1.088331 0.000000 13 H 1.101990 1.763241 0.000000 14 H 1.087237 1.805062 1.776154 0.000000 15 H 2.628692 3.660697 2.887366 2.472282 0.000000 16 H 2.760850 3.453045 3.553904 2.593064 1.732390 17 Br 3.682445 4.472999 2.918741 4.226582 3.298223 18 Cl 3.431090 3.213307 4.503888 3.529693 4.294491 16 17 18 16 H 0.000000 17 Br 4.670984 0.000000 18 Cl 2.776622 6.483478 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706598 0.998476 0.775825 2 6 0 -0.423188 2.302907 0.050155 3 1 0 -1.153729 2.494310 -0.736876 4 1 0 0.574076 2.287319 -0.392120 5 1 0 -0.470082 3.130512 0.757850 6 6 0 -0.722352 -0.244311 -0.001970 7 6 0 -0.710569 -0.222258 -1.465730 8 1 0 -0.668815 -1.214857 -1.904869 9 1 0 -1.628325 0.284855 -1.784452 10 1 0 0.121483 0.394923 -1.810234 11 6 0 -0.724955 -1.522718 0.707690 12 1 0 -1.321574 -2.268905 0.186427 13 1 0 0.325866 -1.850462 0.655324 14 1 0 -1.005336 -1.432118 1.754238 15 1 0 -0.042562 0.841698 1.631756 16 1 0 -1.716886 1.002898 1.217231 17 35 0 2.632999 -0.186972 0.000350 18 17 0 -3.849595 -0.294043 0.001037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4753522 0.4366586 0.4059002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.2692767736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.2385845827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706598 0.998476 0.775825 2 C 2 1.9255 1.100 -0.423188 2.302907 0.050155 3 H 3 1.4430 1.100 -1.153729 2.494310 -0.736876 4 H 4 1.4430 1.100 0.574076 2.287319 -0.392120 5 H 5 1.4430 1.100 -0.470082 3.130512 0.757850 6 C 6 1.9255 1.100 -0.722352 -0.244311 -0.001970 7 C 7 1.9255 1.100 -0.710569 -0.222258 -1.465730 8 H 8 1.4430 1.100 -0.668815 -1.214857 -1.904869 9 H 9 1.4430 1.100 -1.628325 0.284855 -1.784452 10 H 10 1.4430 1.100 0.121483 0.394923 -1.810234 11 C 11 1.9255 1.100 -0.724955 -1.522718 0.707690 12 H 12 1.4430 1.100 -1.321574 -2.268905 0.186427 13 H 13 1.4430 1.100 0.325866 -1.850462 0.655324 14 H 14 1.4430 1.100 -1.005336 -1.432118 1.754238 15 H 15 1.4430 1.100 -0.042562 0.841698 1.631756 16 H 16 1.4430 1.100 -1.716886 1.002898 1.217231 17 Br 17 2.0945 1.100 2.632999 -0.186972 0.000350 18 Cl 18 1.9735 1.100 -3.849595 -0.294043 0.001037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.33D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000003 -0.000184 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 873 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1305 104. Error on total polarization charges = 0.03583 SCF Done: E(RB3LYP) = -3231.79901814 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012423 0.000005007 0.000015361 2 6 0.000004059 -0.000005975 -0.000004341 3 1 0.000003185 -0.000002323 -0.000005219 4 1 0.000004800 0.000000344 -0.000007756 5 1 0.000003542 -0.000001540 -0.000006626 6 6 -0.000056482 -0.000034585 -0.000028853 7 6 -0.000040745 -0.000000791 0.000037403 8 1 0.000003998 -0.000004953 0.000004863 9 1 0.000012175 -0.000000377 -0.000062373 10 1 -0.000000964 0.000013372 0.000006289 11 6 0.000095944 0.000000843 0.000046096 12 1 -0.000004389 0.000002000 0.000015584 13 1 -0.000000668 0.000005385 -0.000012807 14 1 -0.000021184 0.000008446 -0.000009612 15 1 0.000004914 0.000004377 -0.000010547 16 1 0.000002958 0.000007718 0.000006152 17 35 -0.000004428 -0.000017092 -0.000005193 18 17 -0.000019136 0.000020143 0.000021579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095944 RMS 0.000022572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029554 RMS 0.000010460 Search for a saddle point. Step number 46 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00155 0.00078 0.00281 0.00298 0.00422 Eigenvalues --- 0.00653 0.00859 0.01807 0.02364 0.03361 Eigenvalues --- 0.03616 0.03699 0.04002 0.04888 0.05380 Eigenvalues --- 0.05745 0.05881 0.06041 0.07633 0.07941 Eigenvalues --- 0.08998 0.09688 0.09828 0.11387 0.12174 Eigenvalues --- 0.12958 0.15865 0.15935 0.15976 0.16033 Eigenvalues --- 0.16962 0.22514 0.25202 0.26465 0.27773 Eigenvalues --- 0.30066 0.33206 0.33714 0.33845 0.34001 Eigenvalues --- 0.34251 0.34276 0.34333 0.34444 0.34489 Eigenvalues --- 0.34812 0.34828 0.34894 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R19 R13 1 -0.40413 -0.38760 -0.29778 0.25427 0.23136 D13 D15 D22 D23 D17 1 -0.19047 -0.17394 -0.15312 -0.15026 0.14899 RFO step: Lambda0=2.204560132D-07 Lambda=-2.53440017D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212208 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87118 -0.00000 0.00000 0.00001 0.00001 2.87119 R2 2.77071 0.00000 0.00000 -0.00030 -0.00030 2.77041 R3 2.06849 -0.00001 0.00000 -0.00013 -0.00013 2.06835 R4 2.08345 0.00000 0.00000 0.00034 0.00034 2.08380 R5 2.06122 0.00000 0.00000 -0.00001 -0.00001 2.06122 R6 2.06178 0.00000 0.00000 0.00001 0.00001 2.06179 R7 2.05968 -0.00000 0.00000 -0.00001 -0.00001 2.05967 R8 2.76651 -0.00000 0.00000 -0.00012 -0.00012 2.76639 R9 2.76311 0.00001 0.00000 -0.00001 -0.00001 2.76310 R10 2.05263 0.00000 0.00000 -0.00001 -0.00001 2.05262 R11 2.07097 0.00001 0.00000 0.00008 0.00008 2.07105 R12 2.06310 0.00001 0.00000 0.00003 0.00003 2.06313 R13 5.49554 0.00001 0.00000 0.00570 0.00570 5.50124 R14 5.95325 0.00000 0.00000 0.00367 0.00367 5.95691 R15 2.05665 -0.00000 0.00000 0.00002 0.00002 2.05667 R16 2.08246 -0.00001 0.00000 -0.00008 -0.00008 2.08238 R17 2.05458 -0.00001 0.00000 -0.00002 -0.00002 2.05456 R18 5.51562 -0.00001 0.00000 -0.00079 -0.00079 5.51483 R19 6.67015 0.00001 0.00000 0.00216 0.00216 6.67232 A1 2.06730 -0.00001 0.00000 0.00014 0.00014 2.06744 A2 1.96415 -0.00000 0.00000 0.00034 0.00034 1.96448 A3 1.93768 0.00000 0.00000 -0.00026 -0.00026 1.93741 A4 1.87542 0.00001 0.00000 0.00090 0.00090 1.87632 A5 1.77822 0.00000 0.00000 -0.00130 -0.00130 1.77692 A6 1.81668 -0.00000 0.00000 0.00004 0.00004 1.81671 A7 1.95018 0.00000 0.00000 0.00012 0.00012 1.95029 A8 1.93033 0.00000 0.00000 -0.00018 -0.00018 1.93016 A9 1.91109 -0.00000 0.00000 -0.00003 -0.00003 1.91106 A10 1.89885 -0.00000 0.00000 0.00001 0.00001 1.89886 A11 1.88225 0.00000 0.00000 -0.00004 -0.00004 1.88221 A12 1.88955 -0.00000 0.00000 0.00013 0.00013 1.88967 A13 2.11478 -0.00000 0.00000 -0.00010 -0.00010 2.11468 A14 2.07561 -0.00002 0.00000 0.00006 0.00006 2.07567 A15 2.09262 0.00002 0.00000 0.00007 0.00007 2.09269 A16 1.97227 -0.00001 0.00000 0.00006 0.00006 1.97233 A17 1.86609 0.00003 0.00000 0.00029 0.00029 1.86637 A18 1.90727 -0.00001 0.00000 -0.00011 -0.00011 1.90715 A19 1.91502 0.00000 0.00000 0.00010 0.00010 1.91513 A20 1.93877 0.00000 0.00000 0.00003 0.00003 1.93881 A21 1.85967 -0.00002 0.00000 -0.00039 -0.00039 1.85928 A22 1.94870 -0.00003 0.00000 0.00015 0.00015 1.94885 A23 1.89844 0.00000 0.00000 -0.00045 -0.00045 1.89799 A24 1.94762 -0.00000 0.00000 0.00005 0.00005 1.94767 A25 1.80829 0.00001 0.00000 -0.00002 -0.00002 1.80827 A26 1.97663 -0.00002 0.00000 -0.00021 -0.00021 1.97642 A27 1.87137 -0.00000 0.00000 0.00009 0.00009 1.87146 A28 1.95713 -0.00000 0.00000 -0.00007 -0.00007 1.95706 A29 1.89276 0.00002 0.00000 0.00019 0.00019 1.89295 A30 2.20795 -0.00000 0.00000 -0.00009 -0.00009 2.20786 A31 1.32489 0.00002 0.00000 0.00153 0.00153 1.32641 A32 1.16372 0.00001 0.00000 -0.00014 -0.00014 1.16358 A33 1.32188 0.00001 0.00000 -0.00110 -0.00110 1.32079 D1 1.03403 -0.00000 0.00000 -0.00074 -0.00074 1.03329 D2 -1.08411 -0.00000 0.00000 -0.00071 -0.00071 -1.08482 D3 3.11821 -0.00000 0.00000 -0.00074 -0.00074 3.11747 D4 -3.04215 -0.00000 0.00000 0.00103 0.00103 -3.04112 D5 1.12290 -0.00000 0.00000 0.00107 0.00107 1.12396 D6 -0.95797 -0.00000 0.00000 0.00103 0.00103 -0.95693 D7 -1.01376 -0.00000 0.00000 0.00112 0.00112 -1.01264 D8 -3.13190 -0.00000 0.00000 0.00115 0.00115 -3.13075 D9 1.07042 -0.00000 0.00000 0.00112 0.00112 1.07155 D10 -0.19192 0.00000 0.00000 -0.00389 -0.00389 -0.19582 D11 2.92986 -0.00001 0.00000 -0.00203 -0.00203 2.92782 D12 -2.44080 0.00001 0.00000 -0.00534 -0.00534 -2.44614 D13 0.68098 -0.00000 0.00000 -0.00348 -0.00348 0.67750 D14 1.93856 0.00000 0.00000 -0.00515 -0.00515 1.93340 D15 -1.22285 -0.00001 0.00000 -0.00329 -0.00329 -1.22614 D16 3.08581 -0.00001 0.00000 0.00162 0.00162 3.08743 D17 -1.08867 0.00001 0.00000 0.00198 0.00198 -1.08670 D18 0.91760 0.00001 0.00000 0.00162 0.00162 0.91922 D19 -0.03578 0.00000 0.00000 -0.00026 -0.00026 -0.03604 D20 2.07292 0.00002 0.00000 0.00010 0.00010 2.07302 D21 -2.20399 0.00002 0.00000 -0.00026 -0.00026 -2.20425 D22 2.52324 0.00000 0.00000 -0.00042 -0.00042 2.52282 D23 -1.75195 0.00000 0.00000 -0.00031 -0.00031 -1.75226 D24 0.29500 0.00002 0.00000 -0.00020 -0.00020 0.29480 D25 -0.63791 -0.00001 0.00000 0.00141 0.00141 -0.63650 D26 1.37009 -0.00001 0.00000 0.00152 0.00152 1.37161 D27 -2.86614 0.00001 0.00000 0.00163 0.00163 -2.86451 D28 -0.60692 0.00002 0.00000 -0.00106 -0.00106 -0.60799 D29 1.53782 0.00002 0.00000 -0.00075 -0.00075 1.53708 D30 -2.64495 0.00002 0.00000 -0.00088 -0.00088 -2.64583 D31 0.71085 -0.00000 0.00000 -0.00144 -0.00144 0.70941 D32 -1.47688 0.00001 0.00000 -0.00146 -0.00146 -1.47834 D33 2.72125 0.00002 0.00000 -0.00137 -0.00137 2.71988 D34 0.22757 -0.00001 0.00000 0.00077 0.00077 0.22835 D35 0.05702 -0.00001 0.00000 0.00096 0.00096 0.05798 D36 0.29008 0.00001 0.00000 0.00019 0.00019 0.29027 D37 2.35176 0.00001 0.00000 0.00027 0.00027 2.35203 D38 -1.81466 0.00001 0.00000 0.00035 0.00035 -1.81431 D39 1.07309 -0.00003 0.00000 0.00028 0.00028 1.07337 D40 -1.15018 -0.00001 0.00000 0.00045 0.00045 -1.14974 D41 3.06993 -0.00001 0.00000 0.00025 0.00025 3.07018 D42 -0.72537 0.00001 0.00000 -0.00027 -0.00027 -0.72565 D43 -0.48561 -0.00001 0.00000 -0.00004 -0.00004 -0.48565 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007929 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-1.647817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072424 -0.156490 -0.118702 2 6 0 0.022612 1.038862 -1.051748 3 1 0 -0.672521 0.954910 -1.888093 4 1 0 1.035359 1.139035 -1.445069 5 1 0 -0.222626 1.948498 -0.503686 6 6 0 0.190030 -1.491479 -0.664773 7 6 0 0.296012 -1.712151 -2.108069 8 1 0 0.545139 -2.738073 -2.363498 9 1 0 -0.674300 -1.447656 -2.543558 10 1 0 1.024678 -1.015153 -2.526613 11 6 0 0.369507 -2.610683 0.258863 12 1 0 -0.045625 -3.532706 -0.143665 13 1 0 1.463254 -2.737305 0.303279 14 1 0 0.006167 -2.401561 1.262014 15 1 0 0.545421 -0.039953 0.777219 16 1 0 -1.096351 -0.270719 0.274322 17 35 0 3.471223 -0.799382 -0.550601 18 17 0 -2.873552 -2.131852 -0.763153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519367 0.000000 3 H 2.173953 1.090748 0.000000 4 H 2.159819 1.091052 1.773987 0.000000 5 H 2.145169 1.089932 1.762444 1.767473 0.000000 6 C 1.466039 2.565230 2.867983 2.871071 3.468383 7 C 2.552137 2.959499 2.845990 3.019182 4.030308 8 H 3.476357 4.032240 3.917503 4.014448 5.100227 9 H 2.812346 2.982274 2.490373 3.289465 3.987349 10 H 2.781900 2.719989 2.677562 2.410472 3.798846 11 C 2.522087 3.893228 4.290536 4.172185 4.660283 12 H 3.376414 4.661385 4.855381 4.968636 5.495866 13 H 3.032652 4.262744 4.795425 4.273854 5.044813 14 H 2.636834 4.146116 4.652923 4.574206 4.700326 15 H 1.094526 2.186845 3.094677 2.562931 2.486876 16 H 1.102698 2.173831 2.521475 3.080243 2.508708 17 Br 3.627296 3.939951 4.694363 3.238975 4.604081 18 Cl 3.487648 4.304007 3.954506 5.142304 4.872780 6 7 8 9 10 6 C 0.000000 7 C 1.463909 0.000000 8 H 2.136765 1.086197 0.000000 9 H 2.068531 1.095953 1.784553 0.000000 10 H 2.095226 1.091760 1.795833 1.753246 0.000000 11 C 1.462167 2.532810 2.631321 3.208696 3.276254 12 H 2.119834 2.700004 2.430659 3.240703 3.627956 13 H 2.027389 2.868448 2.820396 3.786398 3.341623 14 H 2.138823 3.452065 3.680770 3.981878 4.160912 15 H 2.076673 3.344149 4.140525 3.807480 3.477931 16 H 2.006721 3.113227 3.967419 3.082816 3.591404 17 Br 3.355333 3.652508 3.950580 4.645158 3.152263 18 Cl 3.131340 3.468585 3.823095 2.911130 4.421878 11 12 13 14 15 11 C 0.000000 12 H 1.088342 0.000000 13 H 1.101947 1.763274 0.000000 14 H 1.087226 1.805022 1.776231 0.000000 15 H 2.628363 3.660148 2.888381 2.470428 0.000000 16 H 2.761234 3.452433 3.554780 2.594527 1.732505 17 Br 3.681941 4.472682 2.918321 4.226011 3.301538 18 Cl 3.433835 3.216104 4.506854 3.530839 4.293968 16 17 18 16 H 0.000000 17 Br 4.671479 0.000000 18 Cl 2.774637 6.486665 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706175 0.998209 0.774876 2 6 0 -0.419679 2.302578 0.050295 3 1 0 -1.147674 2.494753 -0.738897 4 1 0 0.578905 2.286173 -0.388970 5 1 0 -0.468100 3.130059 0.758024 6 6 0 -0.721469 -0.244279 -0.003111 7 6 0 -0.711130 -0.221721 -1.466809 8 1 0 -0.670448 -1.214160 -1.906395 9 1 0 -1.628650 0.286400 -1.784745 10 1 0 0.121015 0.395082 -1.811815 11 6 0 -0.724509 -1.522876 0.706194 12 1 0 -1.321164 -2.268833 0.184619 13 1 0 0.326242 -1.850739 0.654076 14 1 0 -1.005351 -1.432311 1.752610 15 1 0 -0.045696 0.840982 1.633383 16 1 0 -1.718405 1.003085 1.212263 17 35 0 2.633379 -0.187321 0.000807 18 17 0 -3.852421 -0.293277 0.002290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4758362 0.4363359 0.4056304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.1819975642 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.1513161425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706175 0.998209 0.774876 2 C 2 1.9255 1.100 -0.419679 2.302578 0.050295 3 H 3 1.4430 1.100 -1.147674 2.494753 -0.738897 4 H 4 1.4430 1.100 0.578905 2.286173 -0.388970 5 H 5 1.4430 1.100 -0.468100 3.130059 0.758024 6 C 6 1.9255 1.100 -0.721469 -0.244279 -0.003111 7 C 7 1.9255 1.100 -0.711130 -0.221721 -1.466809 8 H 8 1.4430 1.100 -0.670448 -1.214160 -1.906395 9 H 9 1.4430 1.100 -1.628650 0.286400 -1.784745 10 H 10 1.4430 1.100 0.121015 0.395082 -1.811815 11 C 11 1.9255 1.100 -0.724509 -1.522876 0.706194 12 H 12 1.4430 1.100 -1.321164 -2.268833 0.184619 13 H 13 1.4430 1.100 0.326242 -1.850739 0.654076 14 H 14 1.4430 1.100 -1.005351 -1.432311 1.752610 15 H 15 1.4430 1.100 -0.045696 0.840982 1.633383 16 H 16 1.4430 1.100 -1.718405 1.003085 1.212263 17 Br 17 2.0945 1.100 2.633379 -0.187321 0.000807 18 Cl 18 1.9735 1.100 -3.852421 -0.293277 0.002290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.33D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000005 0.000142 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 791 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 884 853. Error on total polarization charges = 0.03584 SCF Done: E(RB3LYP) = -3231.79901812 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007175 0.000003593 0.000013245 2 6 0.000000868 0.000000675 -0.000009711 3 1 0.000001375 -0.000001226 -0.000001641 4 1 0.000002121 -0.000002558 -0.000005355 5 1 0.000006346 0.000001233 -0.000006765 6 6 -0.000004956 -0.000018160 -0.000005989 7 6 -0.000014803 0.000018397 0.000011250 8 1 0.000001868 -0.000003678 0.000001301 9 1 -0.000001475 -0.000021011 -0.000028858 10 1 0.000006401 0.000009326 0.000001154 11 6 0.000035890 0.000003920 0.000012702 12 1 -0.000002782 0.000003970 0.000011214 13 1 0.000015992 -0.000001811 0.000004352 14 1 0.000003776 0.000007756 0.000009562 15 1 0.000001957 0.000002723 -0.000009879 16 1 -0.000004427 0.000002367 -0.000000596 17 35 -0.000030119 -0.000025577 -0.000011756 18 17 -0.000025208 0.000020060 0.000015770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035890 RMS 0.000012282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024457 RMS 0.000008044 Search for a saddle point. Step number 47 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00168 0.00090 0.00259 0.00345 0.00421 Eigenvalues --- 0.00629 0.00856 0.01783 0.02362 0.03262 Eigenvalues --- 0.03590 0.03634 0.03988 0.04883 0.05372 Eigenvalues --- 0.05728 0.05829 0.06040 0.07633 0.07938 Eigenvalues --- 0.08996 0.09656 0.09803 0.11339 0.12171 Eigenvalues --- 0.12956 0.15853 0.15935 0.15975 0.16033 Eigenvalues --- 0.16953 0.22503 0.25202 0.26475 0.27780 Eigenvalues --- 0.30065 0.33198 0.33713 0.33843 0.33998 Eigenvalues --- 0.34251 0.34276 0.34332 0.34440 0.34489 Eigenvalues --- 0.34811 0.34828 0.34895 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 R19 1 -0.40522 -0.38869 -0.29707 0.27992 0.22952 D13 D15 D22 D17 D23 1 -0.19030 -0.17377 -0.14616 0.14440 -0.14278 RFO step: Lambda0=7.668560396D-09 Lambda=-1.58951872D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065968 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87119 0.00000 0.00000 0.00000 0.00000 2.87119 R2 2.77041 0.00000 0.00000 0.00005 0.00005 2.77047 R3 2.06835 -0.00001 0.00000 -0.00002 -0.00002 2.06834 R4 2.08380 0.00001 0.00000 -0.00001 -0.00001 2.08379 R5 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R6 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 R7 2.05967 -0.00000 0.00000 -0.00000 -0.00000 2.05967 R8 2.76639 0.00001 0.00000 0.00006 0.00006 2.76645 R9 2.76310 0.00001 0.00000 0.00002 0.00002 2.76311 R10 2.05262 0.00000 0.00000 0.00001 0.00001 2.05263 R11 2.07105 0.00001 0.00000 -0.00003 -0.00003 2.07103 R12 2.06313 0.00001 0.00000 0.00004 0.00004 2.06316 R13 5.50124 0.00001 0.00000 0.00145 0.00145 5.50268 R14 5.95691 -0.00001 0.00000 0.00106 0.00106 5.95798 R15 2.05667 -0.00000 0.00000 -0.00003 -0.00003 2.05664 R16 2.08238 -0.00000 0.00000 0.00008 0.00008 2.08246 R17 2.05456 0.00000 0.00000 0.00003 0.00003 2.05459 R18 5.51483 -0.00002 0.00000 -0.00304 -0.00304 5.51179 R19 6.67232 0.00002 0.00000 -0.00133 -0.00133 6.67099 A1 2.06744 0.00000 0.00000 -0.00004 -0.00004 2.06740 A2 1.96448 -0.00000 0.00000 -0.00000 -0.00000 1.96448 A3 1.93741 0.00000 0.00000 -0.00003 -0.00003 1.93738 A4 1.87632 0.00000 0.00000 -0.00000 -0.00000 1.87632 A5 1.77692 -0.00000 0.00000 0.00002 0.00002 1.77693 A6 1.81671 0.00000 0.00000 0.00008 0.00008 1.81679 A7 1.95029 0.00000 0.00000 -0.00001 -0.00001 1.95028 A8 1.93016 -0.00000 0.00000 0.00002 0.00002 1.93018 A9 1.91106 0.00000 0.00000 -0.00001 -0.00001 1.91105 A10 1.89886 0.00000 0.00000 0.00002 0.00002 1.89888 A11 1.88221 -0.00000 0.00000 0.00001 0.00001 1.88222 A12 1.88967 -0.00000 0.00000 -0.00003 -0.00003 1.88964 A13 2.11468 -0.00000 0.00000 -0.00003 -0.00003 2.11465 A14 2.07567 -0.00001 0.00000 -0.00009 -0.00009 2.07559 A15 2.09269 0.00002 0.00000 0.00011 0.00011 2.09280 A16 1.97233 -0.00001 0.00000 -0.00004 -0.00004 1.97229 A17 1.86637 0.00001 0.00000 0.00034 0.00034 1.86671 A18 1.90715 0.00000 0.00000 -0.00009 -0.00009 1.90707 A19 1.91513 0.00000 0.00000 -0.00005 -0.00005 1.91508 A20 1.93881 -0.00000 0.00000 -0.00013 -0.00013 1.93868 A21 1.85928 -0.00000 0.00000 -0.00002 -0.00002 1.85926 A22 1.94885 -0.00000 0.00000 -0.00052 -0.00052 1.94833 A23 1.89799 -0.00001 0.00000 -0.00008 -0.00008 1.89791 A24 1.94767 -0.00000 0.00000 0.00022 0.00022 1.94789 A25 1.80827 0.00002 0.00000 -0.00011 -0.00011 1.80816 A26 1.97642 -0.00001 0.00000 -0.00002 -0.00002 1.97640 A27 1.87146 -0.00001 0.00000 0.00005 0.00005 1.87152 A28 1.95706 0.00000 0.00000 0.00001 0.00001 1.95707 A29 1.89295 0.00000 0.00000 -0.00018 -0.00018 1.89278 A30 2.20786 -0.00002 0.00000 0.00112 0.00112 2.20898 A31 1.32641 0.00001 0.00000 0.00080 0.00080 1.32722 A32 1.16358 0.00002 0.00000 0.00011 0.00011 1.16368 A33 1.32079 0.00000 0.00000 0.00021 0.00020 1.32099 D1 1.03329 -0.00000 0.00000 0.00054 0.00054 1.03383 D2 -1.08482 -0.00000 0.00000 0.00051 0.00051 -1.08431 D3 3.11747 -0.00000 0.00000 0.00054 0.00054 3.11802 D4 -3.04112 -0.00000 0.00000 0.00050 0.00050 -3.04061 D5 1.12396 -0.00000 0.00000 0.00047 0.00047 1.12443 D6 -0.95693 -0.00000 0.00000 0.00050 0.00050 -0.95643 D7 -1.01264 0.00000 0.00000 0.00058 0.00058 -1.01206 D8 -3.13075 0.00000 0.00000 0.00054 0.00054 -3.13020 D9 1.07155 0.00000 0.00000 0.00058 0.00058 1.07212 D10 -0.19582 -0.00000 0.00000 0.00036 0.00036 -0.19546 D11 2.92782 0.00000 0.00000 -0.00040 -0.00040 2.92742 D12 -2.44614 -0.00000 0.00000 0.00040 0.00040 -2.44574 D13 0.67750 0.00000 0.00000 -0.00037 -0.00037 0.67713 D14 1.93340 -0.00000 0.00000 0.00031 0.00031 1.93371 D15 -1.22614 -0.00000 0.00000 -0.00046 -0.00046 -1.22660 D16 3.08743 0.00000 0.00000 -0.00039 -0.00039 3.08704 D17 -1.08670 0.00000 0.00000 -0.00024 -0.00024 -1.08694 D18 0.91922 0.00001 0.00000 -0.00013 -0.00013 0.91908 D19 -0.03604 -0.00000 0.00000 0.00038 0.00038 -0.03566 D20 2.07302 0.00000 0.00000 0.00053 0.00053 2.07355 D21 -2.20425 0.00000 0.00000 0.00064 0.00064 -2.20361 D22 2.52282 -0.00001 0.00000 0.00126 0.00126 2.52408 D23 -1.75226 -0.00001 0.00000 0.00136 0.00136 -1.75090 D24 0.29480 0.00000 0.00000 0.00107 0.00107 0.29588 D25 -0.63650 -0.00001 0.00000 0.00051 0.00051 -0.63599 D26 1.37161 -0.00000 0.00000 0.00061 0.00061 1.37221 D27 -2.86451 0.00000 0.00000 0.00032 0.00032 -2.86419 D28 -0.60799 0.00002 0.00000 0.00107 0.00107 -0.60692 D29 1.53708 0.00002 0.00000 0.00121 0.00121 1.53828 D30 -2.64583 0.00002 0.00000 0.00101 0.00101 -2.64481 D31 0.70941 -0.00000 0.00000 0.00007 0.00007 0.70948 D32 -1.47834 0.00001 0.00000 0.00027 0.00027 -1.47807 D33 2.71988 0.00001 0.00000 0.00042 0.00042 2.72030 D34 0.22835 -0.00001 0.00000 -0.00100 -0.00100 0.22735 D35 0.05798 -0.00000 0.00000 -0.00041 -0.00041 0.05757 D36 0.29027 -0.00000 0.00000 -0.00082 -0.00082 0.28945 D37 2.35203 0.00000 0.00000 -0.00060 -0.00060 2.35143 D38 -1.81431 0.00000 0.00000 -0.00066 -0.00066 -1.81497 D39 1.07337 -0.00002 0.00000 -0.00107 -0.00107 1.07230 D40 -1.14974 -0.00001 0.00000 -0.00136 -0.00136 -1.15110 D41 3.07018 -0.00000 0.00000 -0.00132 -0.00132 3.06886 D42 -0.72565 0.00001 0.00000 0.00097 0.00097 -0.72467 D43 -0.48565 -0.00000 0.00000 0.00078 0.00078 -0.48487 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-7.564079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072630 -0.156640 -0.118783 2 6 0 0.022372 1.038712 -1.051838 3 1 0 -0.673250 0.955052 -1.887803 4 1 0 1.034949 1.138536 -1.445690 5 1 0 -0.222209 1.948420 -0.503604 6 6 0 0.189696 -1.491645 -0.664955 7 6 0 0.295933 -1.712139 -2.108293 8 1 0 0.545308 -2.737998 -2.363765 9 1 0 -0.674179 -1.447734 -2.544247 10 1 0 1.024739 -1.015075 -2.526534 11 6 0 0.369716 -2.610732 0.258731 12 1 0 -0.044320 -3.533209 -0.143840 13 1 0 1.463615 -2.736222 0.303689 14 1 0 0.005850 -2.401890 1.261768 15 1 0 0.545351 -0.040161 0.777041 16 1 0 -1.096534 -0.270798 0.274311 17 35 0 3.471246 -0.800062 -0.549495 18 17 0 -2.873651 -2.130275 -0.762227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519369 0.000000 3 H 2.173945 1.090746 0.000000 4 H 2.159836 1.091053 1.774000 0.000000 5 H 2.145167 1.089931 1.762449 1.767452 0.000000 6 C 1.466068 2.565225 2.868163 2.870862 3.468392 7 C 2.552168 2.959411 2.846373 3.018531 4.030284 8 H 3.476377 4.032139 3.917913 4.013742 5.100176 9 H 2.812767 2.982429 2.490843 3.288881 3.987777 10 H 2.781797 2.719836 2.678161 2.409641 3.798609 11 C 2.522053 3.893157 4.290711 4.171881 4.660193 12 H 3.376781 4.661692 4.856074 4.968384 5.496302 13 H 3.031959 4.262014 4.795241 4.272918 5.043768 14 H 2.636897 4.146177 4.652960 4.574274 4.700399 15 H 1.094517 2.186840 3.094645 2.563116 2.486695 16 H 1.102694 2.173807 2.521233 3.080235 2.508890 17 Br 3.627473 3.940579 4.695566 3.239887 4.604114 18 Cl 3.486399 4.302709 3.953217 5.140953 4.871631 6 7 8 9 10 6 C 0.000000 7 C 1.463943 0.000000 8 H 2.136776 1.086204 0.000000 9 H 2.068804 1.095940 1.784517 0.000000 10 H 2.095207 1.091779 1.795776 1.753234 0.000000 11 C 1.462175 2.532925 2.631447 3.209200 3.276106 12 H 2.119979 2.700212 2.430656 3.241587 3.627825 13 H 2.027342 2.868777 2.821099 3.786965 3.341425 14 H 2.138833 3.452132 3.680825 3.982286 4.160843 15 H 2.076691 3.344079 4.140409 3.807817 3.477625 16 H 2.006757 3.113395 3.967639 3.083477 3.591445 17 Br 3.355621 3.652991 3.950732 4.645758 3.152826 18 Cl 3.130720 3.468861 3.824072 2.911895 4.421978 11 12 13 14 15 11 C 0.000000 12 H 1.088326 0.000000 13 H 1.101991 1.763331 0.000000 14 H 1.087243 1.805030 1.776168 0.000000 15 H 2.628179 3.660208 2.887217 2.470584 0.000000 16 H 2.761416 3.453307 3.554369 2.594585 1.732546 17 Br 3.681201 4.471449 2.916715 4.225577 3.301214 18 Cl 3.434039 3.218035 4.507242 3.530136 4.292726 16 17 18 16 H 0.000000 17 Br 4.671551 0.000000 18 Cl 2.773123 6.486327 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706774 0.997691 0.774571 2 6 0 -0.420884 2.302390 0.050341 3 1 0 -1.149398 2.494786 -0.738316 4 1 0 0.577438 2.286315 -0.389534 5 1 0 -0.468963 3.129574 0.758440 6 6 0 -0.721708 -0.244559 -0.003856 7 6 0 -0.711147 -0.221453 -1.467578 8 1 0 -0.669812 -1.213726 -1.907493 9 1 0 -1.628730 0.286333 -1.785825 10 1 0 0.120887 0.395781 -1.812140 11 6 0 -0.723630 -1.523349 0.705121 12 1 0 -1.319002 -2.270040 0.183164 13 1 0 0.327639 -1.849786 0.653585 14 1 0 -1.005046 -1.433352 1.751449 15 1 0 -0.046081 0.840437 1.632897 16 1 0 -1.718952 1.002071 1.212076 17 35 0 2.633415 -0.186987 0.001114 18 17 0 -3.852039 -0.293422 0.003006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4759199 0.4363631 0.4056598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.1893350667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.1586530688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706774 0.997691 0.774571 2 C 2 1.9255 1.100 -0.420884 2.302390 0.050341 3 H 3 1.4430 1.100 -1.149398 2.494786 -0.738316 4 H 4 1.4430 1.100 0.577438 2.286315 -0.389534 5 H 5 1.4430 1.100 -0.468963 3.129574 0.758440 6 C 6 1.9255 1.100 -0.721708 -0.244559 -0.003856 7 C 7 1.9255 1.100 -0.711147 -0.221453 -1.467578 8 H 8 1.4430 1.100 -0.669812 -1.213726 -1.907493 9 H 9 1.4430 1.100 -1.628730 0.286333 -1.785825 10 H 10 1.4430 1.100 0.120887 0.395781 -1.812140 11 C 11 1.9255 1.100 -0.723630 -1.523349 0.705121 12 H 12 1.4430 1.100 -1.319002 -2.270040 0.183164 13 H 13 1.4430 1.100 0.327639 -1.849786 0.653585 14 H 14 1.4430 1.100 -1.005046 -1.433352 1.751449 15 H 15 1.4430 1.100 -0.046081 0.840437 1.632897 16 H 16 1.4430 1.100 -1.718952 1.002071 1.212076 17 Br 17 2.0945 1.100 2.633415 -0.186987 0.001114 18 Cl 18 1.9735 1.100 -3.852039 -0.293422 0.003006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.33D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000099 -0.000003 -0.000082 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1288 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1304 104. Error on total polarization charges = 0.03584 SCF Done: E(RB3LYP) = -3231.79901810 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009557 -0.000003559 0.000005943 2 6 0.000004826 -0.000000049 -0.000006472 3 1 0.000003094 -0.000002889 -0.000004685 4 1 0.000002875 0.000000843 -0.000005915 5 1 0.000003945 0.000001468 -0.000007181 6 6 0.000000205 -0.000005991 0.000004034 7 6 -0.000009100 -0.000006680 0.000010921 8 1 -0.000001648 -0.000003596 0.000005077 9 1 -0.000002309 -0.000009804 -0.000013604 10 1 0.000002476 0.000008874 0.000008242 11 6 0.000028061 0.000005563 0.000015853 12 1 -0.000006773 0.000000671 0.000004931 13 1 0.000002044 0.000004051 -0.000006336 14 1 0.000002689 0.000010286 -0.000000486 15 1 0.000007685 0.000000603 -0.000007230 16 1 0.000005142 0.000008488 0.000002225 17 35 -0.000017725 -0.000019366 -0.000016406 18 17 -0.000015929 0.000011087 0.000011088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028061 RMS 0.000008740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013606 RMS 0.000004269 Search for a saddle point. Step number 48 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 32 33 34 36 37 38 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00164 0.00100 0.00249 0.00336 0.00465 Eigenvalues --- 0.00598 0.00884 0.01760 0.02360 0.03055 Eigenvalues --- 0.03513 0.03626 0.03979 0.04879 0.05364 Eigenvalues --- 0.05696 0.05796 0.06040 0.07632 0.07934 Eigenvalues --- 0.08994 0.09601 0.09789 0.11305 0.12166 Eigenvalues --- 0.12955 0.15811 0.15935 0.15972 0.16033 Eigenvalues --- 0.16939 0.22493 0.25200 0.26476 0.27785 Eigenvalues --- 0.30063 0.33191 0.33714 0.33840 0.33995 Eigenvalues --- 0.34251 0.34275 0.34331 0.34437 0.34485 Eigenvalues --- 0.34812 0.34828 0.34895 Eigenvectors required to have negative eigenvalues: D12 D14 D10 R13 R19 1 0.40682 0.39031 0.29763 -0.29661 -0.19339 D13 D15 D17 R18 D16 1 0.19103 0.17451 -0.14308 -0.13813 -0.13292 RFO step: Lambda0=6.945387961D-11 Lambda=-5.40559269D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040638 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87119 0.00000 0.00000 0.00003 0.00003 2.87122 R2 2.77047 0.00000 0.00000 -0.00001 -0.00001 2.77046 R3 2.06834 -0.00000 0.00000 -0.00002 -0.00002 2.06832 R4 2.08379 -0.00000 0.00000 0.00002 0.00002 2.08381 R5 2.06121 0.00000 0.00000 -0.00000 -0.00000 2.06121 R6 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R7 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R8 2.76645 -0.00000 0.00000 -0.00001 -0.00001 2.76644 R9 2.76311 -0.00001 0.00000 -0.00005 -0.00005 2.76306 R10 2.05263 -0.00000 0.00000 0.00000 0.00000 2.05263 R11 2.07103 0.00000 0.00000 -0.00000 -0.00000 2.07102 R12 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R13 5.50268 0.00001 0.00000 0.00069 0.00069 5.50337 R14 5.95798 -0.00001 0.00000 -0.00011 -0.00011 5.95787 R15 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 R16 2.08246 -0.00001 0.00000 0.00002 0.00002 2.08248 R17 2.05459 -0.00000 0.00000 -0.00001 -0.00001 2.05458 R18 5.51179 -0.00001 0.00000 -0.00146 -0.00146 5.51033 R19 6.67099 0.00001 0.00000 0.00002 0.00002 6.67101 A1 2.06740 -0.00000 0.00000 -0.00001 -0.00001 2.06739 A2 1.96448 0.00000 0.00000 0.00004 0.00004 1.96452 A3 1.93738 -0.00000 0.00000 -0.00006 -0.00006 1.93732 A4 1.87632 -0.00000 0.00000 0.00010 0.00010 1.87642 A5 1.77693 0.00000 0.00000 -0.00013 -0.00013 1.77681 A6 1.81679 0.00000 0.00000 0.00003 0.00003 1.81682 A7 1.95028 -0.00000 0.00000 0.00001 0.00001 1.95029 A8 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A9 1.91105 0.00000 0.00000 -0.00001 -0.00001 1.91104 A10 1.89888 -0.00000 0.00000 0.00001 0.00001 1.89889 A11 1.88222 0.00000 0.00000 -0.00000 -0.00000 1.88221 A12 1.88964 -0.00000 0.00000 -0.00001 -0.00001 1.88963 A13 2.11465 0.00000 0.00000 -0.00001 -0.00001 2.11464 A14 2.07559 -0.00000 0.00000 -0.00001 -0.00001 2.07557 A15 2.09280 0.00000 0.00000 0.00002 0.00002 2.09282 A16 1.97229 -0.00000 0.00000 -0.00002 -0.00002 1.97227 A17 1.86671 0.00001 0.00000 0.00021 0.00021 1.86692 A18 1.90707 0.00000 0.00000 -0.00015 -0.00015 1.90692 A19 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A20 1.93868 -0.00000 0.00000 -0.00004 -0.00004 1.93864 A21 1.85926 -0.00000 0.00000 0.00001 0.00001 1.85927 A22 1.94833 0.00000 0.00000 -0.00007 -0.00007 1.94826 A23 1.89791 -0.00000 0.00000 0.00004 0.00004 1.89796 A24 1.94789 -0.00000 0.00000 0.00010 0.00010 1.94799 A25 1.80816 0.00001 0.00000 -0.00012 -0.00012 1.80804 A26 1.97640 -0.00001 0.00000 -0.00005 -0.00006 1.97635 A27 1.87152 -0.00000 0.00000 0.00002 0.00002 1.87154 A28 1.95707 0.00000 0.00000 0.00005 0.00005 1.95712 A29 1.89278 0.00001 0.00000 -0.00001 -0.00001 1.89277 A30 2.20898 -0.00000 0.00000 0.00064 0.00064 2.20963 A31 1.32722 0.00001 0.00000 0.00043 0.00043 1.32765 A32 1.16368 0.00000 0.00000 0.00009 0.00009 1.16378 A33 1.32099 -0.00000 0.00000 -0.00005 -0.00005 1.32094 D1 1.03383 -0.00000 0.00000 0.00001 0.00001 1.03384 D2 -1.08431 -0.00000 0.00000 -0.00000 -0.00000 -1.08431 D3 3.11802 -0.00000 0.00000 0.00001 0.00001 3.11802 D4 -3.04061 -0.00000 0.00000 0.00020 0.00020 -3.04042 D5 1.12443 -0.00000 0.00000 0.00018 0.00018 1.12461 D6 -0.95643 -0.00000 0.00000 0.00019 0.00019 -0.95623 D7 -1.01206 -0.00000 0.00000 0.00023 0.00023 -1.01183 D8 -3.13020 -0.00000 0.00000 0.00021 0.00021 -3.12999 D9 1.07212 -0.00000 0.00000 0.00023 0.00023 1.07235 D10 -0.19546 -0.00000 0.00000 -0.00042 -0.00042 -0.19588 D11 2.92742 -0.00000 0.00000 -0.00065 -0.00065 2.92677 D12 -2.44574 -0.00000 0.00000 -0.00057 -0.00057 -2.44631 D13 0.67713 0.00000 0.00000 -0.00080 -0.00080 0.67633 D14 1.93371 -0.00000 0.00000 -0.00059 -0.00059 1.93312 D15 -1.22660 -0.00000 0.00000 -0.00082 -0.00082 -1.22742 D16 3.08704 -0.00000 0.00000 -0.00025 -0.00025 3.08678 D17 -1.08694 0.00000 0.00000 -0.00012 -0.00012 -1.08706 D18 0.91908 0.00000 0.00000 -0.00008 -0.00008 0.91901 D19 -0.03566 -0.00000 0.00000 -0.00002 -0.00002 -0.03568 D20 2.07355 0.00000 0.00000 0.00011 0.00011 2.07366 D21 -2.20361 0.00000 0.00000 0.00015 0.00015 -2.20346 D22 2.52408 -0.00000 0.00000 0.00061 0.00061 2.52469 D23 -1.75090 -0.00001 0.00000 0.00061 0.00061 -1.75029 D24 0.29588 0.00000 0.00000 0.00050 0.00050 0.29638 D25 -0.63599 -0.00000 0.00000 0.00039 0.00039 -0.63561 D26 1.37221 -0.00000 0.00000 0.00039 0.00039 1.37260 D27 -2.86419 0.00000 0.00000 0.00028 0.00028 -2.86391 D28 -0.60692 0.00001 0.00000 0.00045 0.00045 -0.60647 D29 1.53828 0.00001 0.00000 0.00056 0.00056 1.53884 D30 -2.64481 0.00001 0.00000 0.00052 0.00052 -2.64429 D31 0.70948 0.00000 0.00000 0.00034 0.00034 0.70982 D32 -1.47807 0.00001 0.00000 0.00050 0.00050 -1.47757 D33 2.72030 0.00001 0.00000 0.00051 0.00051 2.72081 D34 0.22735 -0.00001 0.00000 -0.00048 -0.00048 0.22687 D35 0.05757 -0.00000 0.00000 -0.00053 -0.00053 0.05703 D36 0.28945 -0.00000 0.00000 -0.00073 -0.00073 0.28872 D37 2.35143 -0.00000 0.00000 -0.00067 -0.00067 2.35076 D38 -1.81497 0.00000 0.00000 -0.00060 -0.00060 -1.81557 D39 1.07230 -0.00001 0.00000 -0.00045 -0.00045 1.07185 D40 -1.15110 0.00000 0.00000 -0.00058 -0.00058 -1.15168 D41 3.06886 -0.00000 0.00000 -0.00063 -0.00063 3.06823 D42 -0.72467 0.00000 0.00000 0.00083 0.00083 -0.72385 D43 -0.48487 -0.00000 0.00000 0.00036 0.00036 -0.48451 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-2.699472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5194 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4639 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4622 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0959 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,18) 2.9119 -DE/DX = 0.0 ! ! R14 R(10,17) 3.1528 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,13) 1.102 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0872 -DE/DX = 0.0 ! ! R18 R(13,17) 2.9167 -DE/DX = 0.0 ! ! R19 R(14,18) 3.5301 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4532 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.5565 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.0037 -DE/DX = 0.0 ! ! A4 A(6,1,15) 107.5052 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.8108 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.0943 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7429 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.591 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.4951 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7979 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8431 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2685 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.1604 -DE/DX = 0.0 ! ! A14 A(1,6,11) 118.9223 -DE/DX = 0.0 ! ! A15 A(7,6,11) 119.9086 -DE/DX = 0.0 ! ! A16 A(6,7,8) 113.0041 -DE/DX = 0.0 ! ! A17 A(6,7,9) 106.9547 -DE/DX = 0.0 ! ! A18 A(6,7,10) 109.267 -DE/DX = 0.0 ! ! A19 A(8,7,9) 109.7258 -DE/DX = 0.0 ! ! A20 A(8,7,10) 111.0781 -DE/DX = 0.0 ! ! A21 A(9,7,10) 106.5275 -DE/DX = 0.0 ! ! A22 A(7,9,18) 111.631 -DE/DX = 0.0 ! ! A23 A(7,10,17) 108.7425 -DE/DX = 0.0 ! ! A24 A(6,11,12) 111.6056 -DE/DX = 0.0 ! ! A25 A(6,11,13) 103.6 -DE/DX = 0.0 ! ! A26 A(6,11,14) 113.2396 -DE/DX = 0.0 ! ! A27 A(12,11,13) 107.23 -DE/DX = 0.0 ! ! A28 A(12,11,14) 112.1321 -DE/DX = 0.0 ! ! A29 A(13,11,14) 108.4482 -DE/DX = 0.0 ! ! A30 A(11,13,17) 126.5653 -DE/DX = 0.0 ! ! A31 A(11,14,18) 76.044 -DE/DX = 0.0 ! ! A32 A(10,17,13) 66.6741 -DE/DX = 0.0 ! ! A33 A(9,18,14) 75.6874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.2342 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1263 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 178.6492 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -174.2143 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) 64.4252 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) -54.7992 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -57.9869 -DE/DX = 0.0 ! ! D8 D(16,1,2,4) -179.3474 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) 61.4281 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -11.1988 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 167.7288 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -140.1308 -DE/DX = 0.0 ! ! D13 D(15,1,6,11) 38.7968 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 110.7934 -DE/DX = 0.0 ! ! D15 D(16,1,6,11) -70.279 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 176.8741 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) -62.277 -DE/DX = 0.0 ! ! D18 D(1,6,7,10) 52.6595 -DE/DX = 0.0 ! ! D19 D(11,6,7,8) -2.043 -DE/DX = 0.0 ! ! D20 D(11,6,7,9) 118.8059 -DE/DX = 0.0 ! ! D21 D(11,6,7,10) -126.2576 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 144.619 -DE/DX = 0.0 ! ! D23 D(1,6,11,13) -100.3193 -DE/DX = 0.0 ! ! D24 D(1,6,11,14) 16.9526 -DE/DX = 0.0 ! ! D25 D(7,6,11,12) -36.4397 -DE/DX = 0.0 ! ! D26 D(7,6,11,13) 78.6221 -DE/DX = 0.0 ! ! D27 D(7,6,11,14) -164.1061 -DE/DX = 0.0 ! ! D28 D(6,7,9,18) -34.774 -DE/DX = 0.0 ! ! D29 D(8,7,9,18) 88.1371 -DE/DX = 0.0 ! ! D30 D(10,7,9,18) -151.5366 -DE/DX = 0.0 ! ! D31 D(6,7,10,17) 40.6503 -DE/DX = 0.0 ! ! D32 D(8,7,10,17) -84.6873 -DE/DX = 0.0 ! ! D33 D(9,7,10,17) 155.8615 -DE/DX = 0.0 ! ! D34 D(7,9,18,14) 13.0263 -DE/DX = 0.0 ! ! D35 D(7,10,17,13) 3.2984 -DE/DX = 0.0 ! ! D36 D(6,11,13,17) 16.5845 -DE/DX = 0.0 ! ! D37 D(12,11,13,17) 134.7269 -DE/DX = 0.0 ! ! D38 D(14,11,13,17) -103.99 -DE/DX = 0.0 ! ! D39 D(6,11,14,18) 61.4382 -DE/DX = 0.0 ! ! D40 D(12,11,14,18) -65.9531 -DE/DX = 0.0 ! ! D41 D(13,11,14,18) 175.8329 -DE/DX = 0.0 ! ! D42 D(11,13,17,10) -41.5207 -DE/DX = 0.0 ! ! D43 D(11,14,18,9) -27.7809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072630 -0.156640 -0.118783 2 6 0 0.022372 1.038712 -1.051838 3 1 0 -0.673250 0.955052 -1.887803 4 1 0 1.034949 1.138536 -1.445690 5 1 0 -0.222209 1.948420 -0.503604 6 6 0 0.189696 -1.491645 -0.664955 7 6 0 0.295933 -1.712139 -2.108293 8 1 0 0.545308 -2.737998 -2.363765 9 1 0 -0.674179 -1.447734 -2.544247 10 1 0 1.024739 -1.015075 -2.526534 11 6 0 0.369716 -2.610732 0.258731 12 1 0 -0.044320 -3.533209 -0.143840 13 1 0 1.463615 -2.736222 0.303689 14 1 0 0.005850 -2.401890 1.261768 15 1 0 0.545351 -0.040161 0.777041 16 1 0 -1.096534 -0.270798 0.274311 17 35 0 3.471246 -0.800062 -0.549495 18 17 0 -2.873651 -2.130275 -0.762227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519369 0.000000 3 H 2.173945 1.090746 0.000000 4 H 2.159836 1.091053 1.774000 0.000000 5 H 2.145167 1.089931 1.762449 1.767452 0.000000 6 C 1.466068 2.565225 2.868163 2.870862 3.468392 7 C 2.552168 2.959411 2.846373 3.018531 4.030284 8 H 3.476377 4.032139 3.917913 4.013742 5.100176 9 H 2.812767 2.982429 2.490843 3.288881 3.987777 10 H 2.781797 2.719836 2.678161 2.409641 3.798609 11 C 2.522053 3.893157 4.290711 4.171881 4.660193 12 H 3.376781 4.661692 4.856074 4.968384 5.496302 13 H 3.031959 4.262014 4.795241 4.272918 5.043768 14 H 2.636897 4.146177 4.652960 4.574274 4.700399 15 H 1.094517 2.186840 3.094645 2.563116 2.486695 16 H 1.102694 2.173807 2.521233 3.080235 2.508890 17 Br 3.627473 3.940579 4.695566 3.239887 4.604114 18 Cl 3.486399 4.302709 3.953217 5.140953 4.871631 6 7 8 9 10 6 C 0.000000 7 C 1.463943 0.000000 8 H 2.136776 1.086204 0.000000 9 H 2.068804 1.095940 1.784517 0.000000 10 H 2.095207 1.091779 1.795776 1.753234 0.000000 11 C 1.462175 2.532925 2.631447 3.209200 3.276106 12 H 2.119979 2.700212 2.430656 3.241587 3.627825 13 H 2.027342 2.868777 2.821099 3.786965 3.341425 14 H 2.138833 3.452132 3.680825 3.982286 4.160843 15 H 2.076691 3.344079 4.140409 3.807817 3.477625 16 H 2.006757 3.113395 3.967639 3.083477 3.591445 17 Br 3.355621 3.652991 3.950732 4.645758 3.152826 18 Cl 3.130720 3.468861 3.824072 2.911895 4.421978 11 12 13 14 15 11 C 0.000000 12 H 1.088326 0.000000 13 H 1.101991 1.763331 0.000000 14 H 1.087243 1.805030 1.776168 0.000000 15 H 2.628179 3.660208 2.887217 2.470584 0.000000 16 H 2.761416 3.453307 3.554369 2.594585 1.732546 17 Br 3.681201 4.471449 2.916715 4.225577 3.301214 18 Cl 3.434039 3.218035 4.507242 3.530136 4.292726 16 17 18 16 H 0.000000 17 Br 4.671551 0.000000 18 Cl 2.773123 6.486327 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706774 0.997691 0.774571 2 6 0 -0.420884 2.302390 0.050341 3 1 0 -1.149398 2.494786 -0.738316 4 1 0 0.577438 2.286315 -0.389534 5 1 0 -0.468963 3.129574 0.758440 6 6 0 -0.721708 -0.244559 -0.003856 7 6 0 -0.711147 -0.221453 -1.467578 8 1 0 -0.669812 -1.213726 -1.907493 9 1 0 -1.628730 0.286333 -1.785825 10 1 0 0.120887 0.395781 -1.812140 11 6 0 -0.723630 -1.523349 0.705121 12 1 0 -1.319002 -2.270040 0.183164 13 1 0 0.327639 -1.849786 0.653585 14 1 0 -1.005046 -1.433352 1.751449 15 1 0 -0.046081 0.840437 1.632897 16 1 0 -1.718952 1.002071 1.212076 17 35 0 2.633415 -0.186987 0.001114 18 17 0 -3.852039 -0.293422 0.003006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4759199 0.4363631 0.4056598 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.72282-101.44608 -62.37763 -56.19485 -56.19476 Alpha occ. eigenvalues -- -56.19475 -10.30173 -10.19923 -10.19155 -10.19148 Alpha occ. eigenvalues -- -10.16978 -9.36008 -8.59608 -7.11845 -7.11821 Alpha occ. eigenvalues -- -7.11819 -6.41904 -6.41877 -6.41874 -2.53072 Alpha occ. eigenvalues -- -2.53065 -2.53062 -2.53039 -2.53038 -0.87767 Alpha occ. eigenvalues -- -0.77332 -0.74091 -0.70545 -0.67362 -0.66784 Alpha occ. eigenvalues -- -0.55971 -0.49908 -0.49583 -0.47227 -0.44274 Alpha occ. eigenvalues -- -0.42390 -0.41592 -0.40190 -0.38112 -0.37237 Alpha occ. eigenvalues -- -0.37018 -0.25190 -0.25101 -0.25082 -0.23722 Alpha occ. eigenvalues -- -0.23701 -0.23673 Alpha virt. eigenvalues -- -0.12053 -0.00079 0.01856 0.02113 0.02652 Alpha virt. eigenvalues -- 0.04269 0.04796 0.05317 0.05495 0.05907 Alpha virt. eigenvalues -- 0.07322 0.07833 0.08331 0.08466 0.09244 Alpha virt. eigenvalues -- 0.09981 0.10136 0.10286 0.10931 0.11466 Alpha virt. eigenvalues -- 0.12131 0.12455 0.13584 0.13941 0.15036 Alpha virt. eigenvalues -- 0.15911 0.16826 0.17208 0.18089 0.18576 Alpha virt. eigenvalues -- 0.19251 0.20256 0.21091 0.21795 0.22580 Alpha virt. eigenvalues -- 0.23699 0.24606 0.26288 0.27811 0.29231 Alpha virt. eigenvalues -- 0.29410 0.30683 0.31063 0.32158 0.36377 Alpha virt. eigenvalues -- 0.36585 0.37906 0.39537 0.40191 0.41469 Alpha virt. eigenvalues -- 0.41857 0.42497 0.43430 0.44761 0.45081 Alpha virt. eigenvalues -- 0.45752 0.46526 0.47354 0.47891 0.48988 Alpha virt. eigenvalues -- 0.50081 0.50878 0.51502 0.52162 0.52537 Alpha virt. eigenvalues -- 0.53385 0.54019 0.55867 0.56345 0.56709 Alpha virt. eigenvalues -- 0.58352 0.59012 0.59832 0.60502 0.61689 Alpha virt. eigenvalues -- 0.61867 0.62559 0.64423 0.64787 0.66401 Alpha virt. eigenvalues -- 0.67493 0.68991 0.70033 0.73071 0.73983 Alpha virt. eigenvalues -- 0.75210 0.76002 0.76692 0.77937 0.81666 Alpha virt. eigenvalues -- 0.84142 0.86322 0.88564 0.90966 0.93772 Alpha virt. eigenvalues -- 0.96850 0.98013 1.00431 1.03950 1.04561 Alpha virt. eigenvalues -- 1.08996 1.10419 1.12676 1.13728 1.16034 Alpha virt. eigenvalues -- 1.18812 1.22822 1.24690 1.26556 1.29393 Alpha virt. eigenvalues -- 1.30514 1.31551 1.33202 1.34080 1.40765 Alpha virt. eigenvalues -- 1.43982 1.47111 1.48051 1.49404 1.54254 Alpha virt. eigenvalues -- 1.61800 1.70004 1.71713 1.75054 1.77720 Alpha virt. eigenvalues -- 1.80235 1.81622 1.87543 1.89286 1.89684 Alpha virt. eigenvalues -- 1.90743 1.91716 1.95119 1.95977 1.98000 Alpha virt. eigenvalues -- 1.99952 2.04118 2.06785 2.08635 2.09769 Alpha virt. eigenvalues -- 2.12352 2.14323 2.17185 2.18256 2.19731 Alpha virt. eigenvalues -- 2.21032 2.24427 2.25809 2.30659 2.31351 Alpha virt. eigenvalues -- 2.31974 2.34575 2.36317 2.36427 2.37531 Alpha virt. eigenvalues -- 2.37767 2.38306 2.39643 2.42967 2.44577 Alpha virt. eigenvalues -- 2.45689 2.45780 2.47556 2.49059 2.52004 Alpha virt. eigenvalues -- 2.53501 2.57352 2.64297 2.68084 2.68928 Alpha virt. eigenvalues -- 2.70295 2.71808 2.75211 2.79133 2.82563 Alpha virt. eigenvalues -- 2.84765 2.85453 2.93189 2.96376 3.01108 Alpha virt. eigenvalues -- 3.09408 3.13145 3.14158 3.19182 3.24406 Alpha virt. eigenvalues -- 3.27867 3.30177 3.30419 3.36346 3.36984 Alpha virt. eigenvalues -- 3.41998 3.42147 3.44035 3.47831 3.49954 Alpha virt. eigenvalues -- 3.52502 3.54886 3.56457 3.59688 3.60473 Alpha virt. eigenvalues -- 3.63720 3.65812 3.66843 3.73098 3.81527 Alpha virt. eigenvalues -- 3.88970 3.92457 4.07954 4.18949 4.19668 Alpha virt. eigenvalues -- 4.21386 4.22953 4.24795 4.27104 4.31786 Alpha virt. eigenvalues -- 4.45746 4.67693 4.72562 6.27905 6.28491 Alpha virt. eigenvalues -- 6.32268 6.34408 6.36595 6.78589 7.63962 Alpha virt. eigenvalues -- 7.64630 7.69882 9.79106 23.69218 23.92243 Alpha virt. eigenvalues -- 23.96366 24.08288 24.11896 25.93410 25.94722 Alpha virt. eigenvalues -- 26.12599 48.04731 215.77280 289.85942 289.86572 Alpha virt. eigenvalues -- 289.913151020.84690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.550546 -0.347096 -0.034687 -0.068139 -0.015769 -0.897113 2 C -0.347096 5.536650 0.415685 0.454240 0.380358 0.454638 3 H -0.034687 0.415685 0.542302 -0.031920 -0.025268 -0.008451 4 H -0.068139 0.454240 -0.031920 0.525451 -0.023466 0.000520 5 H -0.015769 0.380358 -0.025268 -0.023466 0.539823 0.008467 6 C -0.897113 0.454638 -0.008451 0.000520 0.008467 6.375173 7 C 0.366196 -0.284045 -0.000627 -0.013287 0.007720 -0.685217 8 H 0.008974 0.006601 0.000184 -0.000031 -0.000024 -0.003219 9 H 0.010875 -0.004959 0.000591 -0.000431 -0.000067 -0.041679 10 H -0.014618 -0.002460 -0.003460 0.003323 0.000185 -0.036233 11 C 0.049901 -0.100553 0.006290 -0.000708 -0.000597 -0.169025 12 H 0.017478 -0.003767 0.000036 -0.000031 0.000009 -0.039252 13 H -0.008714 -0.001113 -0.000033 0.000136 0.000012 -0.011396 14 H -0.008830 0.006772 0.000040 0.000019 -0.000071 -0.029416 15 H 0.410486 -0.034457 0.005866 -0.003726 -0.005866 -0.051915 16 H 0.405589 -0.013626 -0.005427 0.005770 -0.004656 -0.035385 17 Br -0.080425 -0.005107 0.000202 0.005502 0.000012 0.229492 18 Cl -0.092935 0.053635 0.001083 -0.000289 -0.000272 0.049990 7 8 9 10 11 12 1 C 0.366196 0.008974 0.010875 -0.014618 0.049901 0.017478 2 C -0.284045 0.006601 -0.004959 -0.002460 -0.100553 -0.003767 3 H -0.000627 0.000184 0.000591 -0.003460 0.006290 0.000036 4 H -0.013287 -0.000031 -0.000431 0.003323 -0.000708 -0.000031 5 H 0.007720 -0.000024 -0.000067 0.000185 -0.000597 0.000009 6 C -0.685217 -0.003219 -0.041679 -0.036233 -0.169025 -0.039252 7 C 6.228959 0.372045 0.393621 0.420280 -0.003565 0.006050 8 H 0.372045 0.503879 -0.018478 -0.021471 -0.009651 0.001290 9 H 0.393621 -0.018478 0.461850 -0.022957 0.008764 -0.000470 10 H 0.420280 -0.021471 -0.022957 0.483676 0.000960 0.000365 11 C -0.003565 -0.009651 0.008764 0.000960 5.635894 0.393237 12 H 0.006050 0.001290 -0.000470 0.000365 0.393237 0.492629 13 H -0.010986 0.000081 0.000310 -0.001055 0.384848 -0.019697 14 H 0.004243 0.000357 -0.000290 -0.000238 0.400750 -0.024859 15 H 0.011640 -0.000089 0.000078 -0.000964 0.008519 0.000505 16 H 0.002240 -0.000093 -0.001811 0.000451 -0.022369 -0.000999 17 Br -0.094372 -0.001403 0.001966 -0.002642 -0.078079 0.001869 18 Cl -0.054161 0.000687 -0.004142 0.000782 -0.000034 -0.004278 13 14 15 16 17 18 1 C -0.008714 -0.008830 0.410486 0.405589 -0.080425 -0.092935 2 C -0.001113 0.006772 -0.034457 -0.013626 -0.005107 0.053635 3 H -0.000033 0.000040 0.005866 -0.005427 0.000202 0.001083 4 H 0.000136 0.000019 -0.003726 0.005770 0.005502 -0.000289 5 H 0.000012 -0.000071 -0.005866 -0.004656 0.000012 -0.000272 6 C -0.011396 -0.029416 -0.051915 -0.035385 0.229492 0.049990 7 C -0.010986 0.004243 0.011640 0.002240 -0.094372 -0.054161 8 H 0.000081 0.000357 -0.000089 -0.000093 -0.001403 0.000687 9 H 0.000310 -0.000290 0.000078 -0.001811 0.001966 -0.004142 10 H -0.001055 -0.000238 -0.000964 0.000451 -0.002642 0.000782 11 C 0.384848 0.400750 0.008519 -0.022369 -0.078079 -0.000034 12 H -0.019697 -0.024859 0.000505 -0.000999 0.001869 -0.004278 13 H 0.457182 -0.017602 -0.001521 0.000982 0.007336 0.001147 14 H -0.017602 0.501218 0.001802 0.001023 0.000121 -0.000686 15 H -0.001521 0.001802 0.513164 -0.025855 -0.005512 0.001958 16 H 0.000982 0.001023 -0.025855 0.482474 0.002005 -0.001736 17 Br 0.007336 0.000121 -0.005512 0.002005 35.959300 -0.000158 18 Cl 0.001147 -0.000686 0.001958 -0.001736 -0.000158 18.015608 Mulliken charges: 1 1 C -0.251720 2 C -0.511398 3 H 0.137594 4 H 0.147067 5 H 0.139470 6 C 0.890020 7 C -0.666734 8 H 0.160362 9 H 0.217227 10 H 0.196075 11 C -0.504580 12 H 0.179885 13 H 0.220083 14 H 0.165647 15 H 0.175888 16 H 0.211422 17 Br -0.940109 18 Cl -0.966200 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135591 2 C -0.087266 6 C 0.890020 7 C -0.093070 11 C 0.061034 17 Br -0.940109 18 Cl -0.966200 Electronic spatial extent (au): = 2538.3458 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4071 Y= 1.5421 Z= 0.0480 Tot= 2.8591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.5650 YY= -66.4398 ZZ= -66.4692 XY= -2.5999 XZ= 0.1260 YZ= 0.1599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0737 YY= 34.0516 ZZ= 34.0222 XY= -2.5999 XZ= 0.1260 YZ= 0.1599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 246.1653 YYY= -4.3832 ZZZ= -0.8604 XYY= 20.8967 XXY= 26.2755 XXZ= -0.8360 XZZ= 19.2862 YZZ= -0.2500 YYZ= 2.3500 XYZ= -0.6824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3911.1804 YYYY= -509.2151 ZZZZ= -261.2362 XXXY= -81.0073 XXXZ= 1.7502 YYYX= -13.6506 YYYZ= 6.3217 ZZZX= 1.0016 ZZZY= 0.5935 XXYY= -533.7628 XXZZ= -482.6402 YYZZ= -127.4666 XXYZ= -1.1840 YYXZ= -0.4036 ZZXY= -5.6826 N-N= 5.411586530688D+02 E-N=-8.802788962034D+03 KE= 3.226813493973D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C5H11Br1Cl1(1-)\ESSELMAN \03-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water) freq\\C5H11ClBr(-1) \\-1,1\C,-0.0726296654,-0.1566402254,-0.11878285\C,0.0223724573,1.0387 117742,-1.0518375792\H,-0.6732500842,0.9550522539,-1.8878030174\H,1.03 49490563,1.1385356071,-1.4456897847\H,-0.2222086273,1.9484203998,-0.50 3603541\C,0.1896959402,-1.4916445699,-0.6649545202\C,0.295933486,-1.71 21387138,-2.1082925724\H,0.5453076101,-2.7379976871,-2.3637648471\H,-0 .6741791594,-1.4477339055,-2.5442469533\H,1.0247389424,-1.0150752274,- 2.5265338154\C,0.3697162245,-2.6107315087,0.2587305709\H,-0.0443195752 ,-3.5332094538,-0.1438398597\H,1.4636151721,-2.736222359,0.3036887906\ H,0.005850302,-2.4018899911,1.2617678012\H,0.545350679,-0.04016079,0.7 770406753\H,-1.0965337909,-0.2707984466,0.2743111251\Br,3.4712461847,- 0.8000615804,-0.5494952752\Cl,-2.8736511521,-2.1302745762,-0.762227347 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-3231.7990181\RMSD=5.469e-09\ RMSF=8.740e-06\Dipole=0.8187179,0.7694266,-0.0547908\Quadrupole=-47.11 89828,21.9321444,25.1868384,-15.8684352,-2.2613709,-0.3957994\PG=C01 [ X(C5H11Br1Cl1)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 5 hours 37 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 21 minutes 32.7 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 21:02:53 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" ------------- C5H11ClBr(-1) ------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0726296654,-0.1566402254,-0.11878285 C,0,0.0223724573,1.0387117742,-1.0518375792 H,0,-0.6732500842,0.9550522539,-1.8878030174 H,0,1.0349490563,1.1385356071,-1.4456897847 H,0,-0.2222086273,1.9484203998,-0.503603541 C,0,0.1896959402,-1.4916445699,-0.6649545202 C,0,0.295933486,-1.7121387138,-2.1082925724 H,0,0.5453076101,-2.7379976871,-2.3637648471 H,0,-0.6741791594,-1.4477339055,-2.5442469533 H,0,1.0247389424,-1.0150752274,-2.5265338154 C,0,0.3697162245,-2.6107315087,0.2587305709 H,0,-0.0443195752,-3.5332094538,-0.1438398597 H,0,1.4636151721,-2.736222359,0.3036887906 H,0,0.005850302,-2.4018899911,1.2617678012 H,0,0.545350679,-0.04016079,0.7770406753 H,0,-1.0965337909,-0.2707984466,0.2743111251 Br,0,3.4712461847,-0.8000615804,-0.5494952752 Cl,0,-2.8736511521,-2.1302745762,-0.7622273474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5194 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4661 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1027 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4639 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4622 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,18) 2.9119 calculate D2E/DX2 analytically ! ! R14 R(10,17) 3.1528 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.102 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0872 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.9167 calculate D2E/DX2 analytically ! ! R19 R(14,18) 3.5301 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4532 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 112.5565 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.0037 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 107.5052 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 101.8108 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 104.0943 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7429 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.591 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.4951 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.7979 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.8431 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2685 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.1604 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 118.9223 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 119.9086 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 113.0041 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 106.9547 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 109.267 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 109.7258 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 111.0781 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 106.5275 calculate D2E/DX2 analytically ! ! A22 A(7,9,18) 111.631 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 108.7425 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 111.6056 calculate D2E/DX2 analytically ! ! A25 A(6,11,13) 103.6 calculate D2E/DX2 analytically ! ! A26 A(6,11,14) 113.2396 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 107.23 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 112.1321 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 108.4482 calculate D2E/DX2 analytically ! ! A30 A(11,13,17) 126.5653 calculate D2E/DX2 analytically ! ! A31 A(11,14,18) 76.044 calculate D2E/DX2 analytically ! ! A32 A(10,17,13) 66.6741 calculate D2E/DX2 analytically ! ! A33 A(9,18,14) 75.6874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.2342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.1263 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 178.6492 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -174.2143 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) 64.4252 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) -54.7992 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -57.9869 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,4) -179.3474 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) 61.4281 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -11.1988 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 167.7288 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -140.1308 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,11) 38.7968 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) 110.7934 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,11) -70.279 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 176.8741 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,9) -62.277 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,10) 52.6595 calculate D2E/DX2 analytically ! ! D19 D(11,6,7,8) -2.043 calculate D2E/DX2 analytically ! ! D20 D(11,6,7,9) 118.8059 calculate D2E/DX2 analytically ! ! D21 D(11,6,7,10) -126.2576 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,12) 144.619 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,13) -100.3193 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,14) 16.9526 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,12) -36.4397 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,13) 78.6221 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,14) -164.1061 calculate D2E/DX2 analytically ! ! D28 D(6,7,9,18) -34.774 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,18) 88.1371 calculate D2E/DX2 analytically ! ! D30 D(10,7,9,18) -151.5366 calculate D2E/DX2 analytically ! ! D31 D(6,7,10,17) 40.6503 calculate D2E/DX2 analytically ! ! D32 D(8,7,10,17) -84.6873 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,17) 155.8615 calculate D2E/DX2 analytically ! ! D34 D(7,9,18,14) 13.0263 calculate D2E/DX2 analytically ! ! D35 D(7,10,17,13) 3.2984 calculate D2E/DX2 analytically ! ! D36 D(6,11,13,17) 16.5845 calculate D2E/DX2 analytically ! ! D37 D(12,11,13,17) 134.7269 calculate D2E/DX2 analytically ! ! D38 D(14,11,13,17) -103.99 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,18) 61.4382 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,18) -65.9531 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,18) 175.8329 calculate D2E/DX2 analytically ! ! D42 D(11,13,17,10) -41.5207 calculate D2E/DX2 analytically ! ! D43 D(11,14,18,9) -27.7809 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072630 -0.156640 -0.118783 2 6 0 0.022372 1.038712 -1.051838 3 1 0 -0.673250 0.955052 -1.887803 4 1 0 1.034949 1.138536 -1.445690 5 1 0 -0.222209 1.948420 -0.503604 6 6 0 0.189696 -1.491645 -0.664955 7 6 0 0.295933 -1.712139 -2.108293 8 1 0 0.545308 -2.737998 -2.363765 9 1 0 -0.674179 -1.447734 -2.544247 10 1 0 1.024739 -1.015075 -2.526534 11 6 0 0.369716 -2.610732 0.258731 12 1 0 -0.044320 -3.533209 -0.143840 13 1 0 1.463615 -2.736222 0.303689 14 1 0 0.005850 -2.401890 1.261768 15 1 0 0.545351 -0.040161 0.777041 16 1 0 -1.096534 -0.270798 0.274311 17 35 0 3.471246 -0.800062 -0.549495 18 17 0 -2.873651 -2.130275 -0.762227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519369 0.000000 3 H 2.173945 1.090746 0.000000 4 H 2.159836 1.091053 1.774000 0.000000 5 H 2.145167 1.089931 1.762449 1.767452 0.000000 6 C 1.466068 2.565225 2.868163 2.870862 3.468392 7 C 2.552168 2.959411 2.846373 3.018531 4.030284 8 H 3.476377 4.032139 3.917913 4.013742 5.100176 9 H 2.812767 2.982429 2.490843 3.288881 3.987777 10 H 2.781797 2.719836 2.678161 2.409641 3.798609 11 C 2.522053 3.893157 4.290711 4.171881 4.660193 12 H 3.376781 4.661692 4.856074 4.968384 5.496302 13 H 3.031959 4.262014 4.795241 4.272918 5.043768 14 H 2.636897 4.146177 4.652960 4.574274 4.700399 15 H 1.094517 2.186840 3.094645 2.563116 2.486695 16 H 1.102694 2.173807 2.521233 3.080235 2.508890 17 Br 3.627473 3.940579 4.695566 3.239887 4.604114 18 Cl 3.486399 4.302709 3.953217 5.140953 4.871631 6 7 8 9 10 6 C 0.000000 7 C 1.463943 0.000000 8 H 2.136776 1.086204 0.000000 9 H 2.068804 1.095940 1.784517 0.000000 10 H 2.095207 1.091779 1.795776 1.753234 0.000000 11 C 1.462175 2.532925 2.631447 3.209200 3.276106 12 H 2.119979 2.700212 2.430656 3.241587 3.627825 13 H 2.027342 2.868777 2.821099 3.786965 3.341425 14 H 2.138833 3.452132 3.680825 3.982286 4.160843 15 H 2.076691 3.344079 4.140409 3.807817 3.477625 16 H 2.006757 3.113395 3.967639 3.083477 3.591445 17 Br 3.355621 3.652991 3.950732 4.645758 3.152826 18 Cl 3.130720 3.468861 3.824072 2.911895 4.421978 11 12 13 14 15 11 C 0.000000 12 H 1.088326 0.000000 13 H 1.101991 1.763331 0.000000 14 H 1.087243 1.805030 1.776168 0.000000 15 H 2.628179 3.660208 2.887217 2.470584 0.000000 16 H 2.761416 3.453307 3.554369 2.594585 1.732546 17 Br 3.681201 4.471449 2.916715 4.225577 3.301214 18 Cl 3.434039 3.218035 4.507242 3.530136 4.292726 16 17 18 16 H 0.000000 17 Br 4.671551 0.000000 18 Cl 2.773123 6.486327 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706774 0.997691 0.774571 2 6 0 -0.420884 2.302390 0.050341 3 1 0 -1.149398 2.494786 -0.738316 4 1 0 0.577438 2.286315 -0.389534 5 1 0 -0.468963 3.129574 0.758440 6 6 0 -0.721708 -0.244559 -0.003856 7 6 0 -0.711147 -0.221453 -1.467578 8 1 0 -0.669812 -1.213726 -1.907493 9 1 0 -1.628730 0.286333 -1.785825 10 1 0 0.120887 0.395781 -1.812140 11 6 0 -0.723630 -1.523349 0.705121 12 1 0 -1.319002 -2.270040 0.183164 13 1 0 0.327639 -1.849786 0.653585 14 1 0 -1.005046 -1.433352 1.751449 15 1 0 -0.046081 0.840437 1.632897 16 1 0 -1.718952 1.002071 1.212076 17 35 0 2.633415 -0.186987 0.001114 18 17 0 -3.852039 -0.293422 0.003006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4759199 0.4363631 0.4056598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 541.1893350667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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 = 541.1586530688 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.706774 0.997691 0.774571 2 C 2 1.9255 1.100 -0.420884 2.302390 0.050341 3 H 3 1.4430 1.100 -1.149398 2.494786 -0.738316 4 H 4 1.4430 1.100 0.577438 2.286315 -0.389534 5 H 5 1.4430 1.100 -0.468963 3.129574 0.758440 6 C 6 1.9255 1.100 -0.721708 -0.244559 -0.003856 7 C 7 1.9255 1.100 -0.711147 -0.221453 -1.467578 8 H 8 1.4430 1.100 -0.669812 -1.213726 -1.907493 9 H 9 1.4430 1.100 -1.628730 0.286333 -1.785825 10 H 10 1.4430 1.100 0.120887 0.395781 -1.812140 11 C 11 1.9255 1.100 -0.723630 -1.523349 0.705121 12 H 12 1.4430 1.100 -1.319002 -2.270040 0.183164 13 H 13 1.4430 1.100 0.327639 -1.849786 0.653585 14 H 14 1.4430 1.100 -1.005046 -1.433352 1.751449 15 H 15 1.4430 1.100 -0.046081 0.840437 1.632897 16 H 16 1.4430 1.100 -1.718952 1.002071 1.212076 17 Br 17 2.0945 1.100 2.633415 -0.186987 0.001114 18 Cl 18 1.9735 1.100 -3.852039 -0.293422 0.003006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.33D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395885/Gau-1045226.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 829 98. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 958 39. Error on total polarization charges = 0.03584 SCF Done: E(RB3LYP) = -3231.79901810 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.70093507D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896215165. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.64D+02 6.71D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 9.79D+00 7.60D-01. 54 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 2.39D-01 8.13D-02. 54 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 7.41D-04 3.99D-03. 54 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.13D-06 1.43D-04. 43 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.28D-09 7.64D-06. 8 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 4.96D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.75D-09 XBig12= 9.66D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 324 with 57 vectors. Isotropic polarizability for W= 0.000000 166.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.72282-101.44608 -62.37763 -56.19485 -56.19476 Alpha occ. eigenvalues -- -56.19475 -10.30173 -10.19923 -10.19155 -10.19148 Alpha occ. eigenvalues -- -10.16978 -9.36008 -8.59608 -7.11845 -7.11821 Alpha occ. eigenvalues -- -7.11819 -6.41904 -6.41877 -6.41874 -2.53072 Alpha occ. eigenvalues -- -2.53065 -2.53062 -2.53039 -2.53038 -0.87767 Alpha occ. eigenvalues -- -0.77332 -0.74091 -0.70545 -0.67362 -0.66784 Alpha occ. eigenvalues -- -0.55971 -0.49908 -0.49583 -0.47227 -0.44274 Alpha occ. eigenvalues -- -0.42390 -0.41592 -0.40190 -0.38112 -0.37237 Alpha occ. eigenvalues -- -0.37018 -0.25190 -0.25101 -0.25082 -0.23722 Alpha occ. eigenvalues -- -0.23701 -0.23673 Alpha virt. eigenvalues -- -0.12053 -0.00079 0.01856 0.02113 0.02652 Alpha virt. eigenvalues -- 0.04269 0.04796 0.05317 0.05495 0.05907 Alpha virt. eigenvalues -- 0.07322 0.07833 0.08331 0.08466 0.09244 Alpha virt. eigenvalues -- 0.09981 0.10136 0.10286 0.10931 0.11466 Alpha virt. eigenvalues -- 0.12131 0.12455 0.13584 0.13941 0.15036 Alpha virt. eigenvalues -- 0.15911 0.16826 0.17208 0.18089 0.18576 Alpha virt. eigenvalues -- 0.19251 0.20256 0.21091 0.21795 0.22580 Alpha virt. eigenvalues -- 0.23699 0.24606 0.26288 0.27811 0.29231 Alpha virt. eigenvalues -- 0.29410 0.30683 0.31063 0.32158 0.36377 Alpha virt. eigenvalues -- 0.36585 0.37906 0.39537 0.40191 0.41469 Alpha virt. eigenvalues -- 0.41857 0.42497 0.43430 0.44761 0.45081 Alpha virt. eigenvalues -- 0.45752 0.46526 0.47354 0.47891 0.48988 Alpha virt. eigenvalues -- 0.50081 0.50878 0.51502 0.52162 0.52537 Alpha virt. eigenvalues -- 0.53385 0.54019 0.55867 0.56345 0.56709 Alpha virt. eigenvalues -- 0.58352 0.59012 0.59832 0.60502 0.61689 Alpha virt. eigenvalues -- 0.61867 0.62559 0.64423 0.64787 0.66401 Alpha virt. eigenvalues -- 0.67493 0.68991 0.70033 0.73071 0.73983 Alpha virt. eigenvalues -- 0.75210 0.76002 0.76692 0.77937 0.81666 Alpha virt. eigenvalues -- 0.84142 0.86322 0.88564 0.90966 0.93772 Alpha virt. eigenvalues -- 0.96850 0.98013 1.00431 1.03950 1.04561 Alpha virt. eigenvalues -- 1.08996 1.10419 1.12676 1.13728 1.16034 Alpha virt. eigenvalues -- 1.18812 1.22822 1.24690 1.26556 1.29393 Alpha virt. eigenvalues -- 1.30514 1.31551 1.33202 1.34080 1.40765 Alpha virt. eigenvalues -- 1.43982 1.47111 1.48051 1.49404 1.54254 Alpha virt. eigenvalues -- 1.61800 1.70004 1.71713 1.75054 1.77720 Alpha virt. eigenvalues -- 1.80235 1.81622 1.87543 1.89286 1.89684 Alpha virt. eigenvalues -- 1.90743 1.91716 1.95119 1.95977 1.98000 Alpha virt. eigenvalues -- 1.99952 2.04118 2.06785 2.08635 2.09769 Alpha virt. eigenvalues -- 2.12352 2.14323 2.17185 2.18256 2.19731 Alpha virt. eigenvalues -- 2.21032 2.24427 2.25809 2.30659 2.31351 Alpha virt. eigenvalues -- 2.31974 2.34575 2.36317 2.36427 2.37531 Alpha virt. eigenvalues -- 2.37767 2.38306 2.39643 2.42967 2.44577 Alpha virt. eigenvalues -- 2.45689 2.45780 2.47556 2.49059 2.52004 Alpha virt. eigenvalues -- 2.53501 2.57352 2.64297 2.68084 2.68928 Alpha virt. eigenvalues -- 2.70295 2.71808 2.75211 2.79133 2.82563 Alpha virt. eigenvalues -- 2.84765 2.85453 2.93189 2.96376 3.01108 Alpha virt. eigenvalues -- 3.09408 3.13145 3.14158 3.19182 3.24406 Alpha virt. eigenvalues -- 3.27867 3.30177 3.30419 3.36346 3.36984 Alpha virt. eigenvalues -- 3.41998 3.42147 3.44035 3.47831 3.49954 Alpha virt. eigenvalues -- 3.52502 3.54886 3.56457 3.59688 3.60473 Alpha virt. eigenvalues -- 3.63720 3.65812 3.66843 3.73098 3.81527 Alpha virt. eigenvalues -- 3.88970 3.92457 4.07954 4.18949 4.19668 Alpha virt. eigenvalues -- 4.21386 4.22953 4.24795 4.27104 4.31786 Alpha virt. eigenvalues -- 4.45746 4.67693 4.72562 6.27905 6.28491 Alpha virt. eigenvalues -- 6.32268 6.34408 6.36595 6.78589 7.63962 Alpha virt. eigenvalues -- 7.64630 7.69882 9.79106 23.69218 23.92243 Alpha virt. eigenvalues -- 23.96366 24.08288 24.11896 25.93410 25.94722 Alpha virt. eigenvalues -- 26.12599 48.04731 215.77280 289.85942 289.86572 Alpha virt. eigenvalues -- 289.913151020.84690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.550546 -0.347096 -0.034687 -0.068139 -0.015769 -0.897114 2 C -0.347096 5.536650 0.415685 0.454240 0.380358 0.454639 3 H -0.034687 0.415685 0.542302 -0.031920 -0.025268 -0.008451 4 H -0.068139 0.454240 -0.031920 0.525451 -0.023466 0.000520 5 H -0.015769 0.380358 -0.025268 -0.023466 0.539823 0.008467 6 C -0.897114 0.454639 -0.008451 0.000520 0.008467 6.375175 7 C 0.366197 -0.284045 -0.000627 -0.013287 0.007720 -0.685217 8 H 0.008974 0.006601 0.000184 -0.000031 -0.000024 -0.003219 9 H 0.010875 -0.004959 0.000591 -0.000431 -0.000067 -0.041679 10 H -0.014618 -0.002460 -0.003460 0.003323 0.000185 -0.036233 11 C 0.049901 -0.100553 0.006290 -0.000708 -0.000597 -0.169025 12 H 0.017478 -0.003767 0.000036 -0.000031 0.000009 -0.039252 13 H -0.008714 -0.001113 -0.000033 0.000136 0.000012 -0.011396 14 H -0.008830 0.006772 0.000040 0.000019 -0.000071 -0.029416 15 H 0.410486 -0.034457 0.005866 -0.003726 -0.005866 -0.051915 16 H 0.405589 -0.013626 -0.005427 0.005770 -0.004656 -0.035385 17 Br -0.080425 -0.005107 0.000202 0.005502 0.000012 0.229492 18 Cl -0.092935 0.053635 0.001083 -0.000289 -0.000272 0.049990 7 8 9 10 11 12 1 C 0.366197 0.008974 0.010875 -0.014618 0.049901 0.017478 2 C -0.284045 0.006601 -0.004959 -0.002460 -0.100553 -0.003767 3 H -0.000627 0.000184 0.000591 -0.003460 0.006290 0.000036 4 H -0.013287 -0.000031 -0.000431 0.003323 -0.000708 -0.000031 5 H 0.007720 -0.000024 -0.000067 0.000185 -0.000597 0.000009 6 C -0.685217 -0.003219 -0.041679 -0.036233 -0.169025 -0.039252 7 C 6.228960 0.372045 0.393621 0.420280 -0.003565 0.006050 8 H 0.372045 0.503879 -0.018478 -0.021471 -0.009651 0.001290 9 H 0.393621 -0.018478 0.461850 -0.022957 0.008764 -0.000470 10 H 0.420280 -0.021471 -0.022957 0.483676 0.000960 0.000365 11 C -0.003565 -0.009651 0.008764 0.000960 5.635894 0.393237 12 H 0.006050 0.001290 -0.000470 0.000365 0.393237 0.492629 13 H -0.010986 0.000081 0.000310 -0.001055 0.384848 -0.019697 14 H 0.004243 0.000357 -0.000290 -0.000238 0.400750 -0.024859 15 H 0.011640 -0.000089 0.000078 -0.000964 0.008519 0.000505 16 H 0.002240 -0.000093 -0.001811 0.000451 -0.022369 -0.000999 17 Br -0.094372 -0.001403 0.001966 -0.002642 -0.078079 0.001869 18 Cl -0.054161 0.000687 -0.004142 0.000782 -0.000034 -0.004278 13 14 15 16 17 18 1 C -0.008714 -0.008830 0.410486 0.405589 -0.080425 -0.092935 2 C -0.001113 0.006772 -0.034457 -0.013626 -0.005107 0.053635 3 H -0.000033 0.000040 0.005866 -0.005427 0.000202 0.001083 4 H 0.000136 0.000019 -0.003726 0.005770 0.005502 -0.000289 5 H 0.000012 -0.000071 -0.005866 -0.004656 0.000012 -0.000272 6 C -0.011396 -0.029416 -0.051915 -0.035385 0.229492 0.049990 7 C -0.010986 0.004243 0.011640 0.002240 -0.094372 -0.054161 8 H 0.000081 0.000357 -0.000089 -0.000093 -0.001403 0.000687 9 H 0.000310 -0.000290 0.000078 -0.001811 0.001966 -0.004142 10 H -0.001055 -0.000238 -0.000964 0.000451 -0.002642 0.000782 11 C 0.384848 0.400750 0.008519 -0.022369 -0.078079 -0.000034 12 H -0.019697 -0.024859 0.000505 -0.000999 0.001869 -0.004278 13 H 0.457182 -0.017602 -0.001521 0.000982 0.007336 0.001147 14 H -0.017602 0.501218 0.001802 0.001023 0.000121 -0.000686 15 H -0.001521 0.001802 0.513164 -0.025855 -0.005512 0.001958 16 H 0.000982 0.001023 -0.025855 0.482474 0.002005 -0.001736 17 Br 0.007336 0.000121 -0.005512 0.002005 35.959300 -0.000158 18 Cl 0.001147 -0.000686 0.001958 -0.001736 -0.000158 18.015608 Mulliken charges: 1 1 C -0.251720 2 C -0.511398 3 H 0.137594 4 H 0.147067 5 H 0.139470 6 C 0.890020 7 C -0.666734 8 H 0.160362 9 H 0.217227 10 H 0.196075 11 C -0.504580 12 H 0.179885 13 H 0.220083 14 H 0.165647 15 H 0.175888 16 H 0.211422 17 Br -0.940109 18 Cl -0.966200 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135591 2 C -0.087266 6 C 0.890020 7 C -0.093070 11 C 0.061034 17 Br -0.940109 18 Cl -0.966200 APT charges: 1 1 C -0.234850 2 C 0.040858 3 H -0.000563 4 H 0.025496 5 H -0.004288 6 C 1.489457 7 C -0.314931 8 H 0.042978 9 H 0.087226 10 H 0.072465 11 C -0.315759 12 H 0.053544 13 H 0.102785 14 H 0.043502 15 H 0.029982 16 H 0.067912 17 Br -1.081180 18 Cl -1.104635 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.136956 2 C 0.061503 6 C 1.489457 7 C -0.112261 11 C -0.115928 17 Br -1.081180 18 Cl -1.104635 Electronic spatial extent (au): = 2538.3457 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4071 Y= 1.5421 Z= 0.0480 Tot= 2.8591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.5650 YY= -66.4398 ZZ= -66.4692 XY= -2.5999 XZ= 0.1259 YZ= 0.1599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0737 YY= 34.0516 ZZ= 34.0222 XY= -2.5999 XZ= 0.1259 YZ= 0.1599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 246.1652 YYY= -4.3832 ZZZ= -0.8604 XYY= 20.8967 XXY= 26.2755 XXZ= -0.8360 XZZ= 19.2862 YZZ= -0.2500 YYZ= 2.3500 XYZ= -0.6824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3911.1803 YYYY= -509.2151 ZZZZ= -261.2362 XXXY= -81.0073 XXXZ= 1.7502 YYYX= -13.6506 YYYZ= 6.3217 ZZZX= 1.0016 ZZZY= 0.5935 XXYY= -533.7628 XXZZ= -482.6402 YYZZ= -127.4666 XXYZ= -1.1840 YYXZ= -0.4036 ZZXY= -5.6826 N-N= 5.411586530688D+02 E-N=-8.802788962600D+03 KE= 3.226813493564D+03 Exact polarizability: 201.172 0.914 153.026 -0.051 0.006 146.159 Approx polarizability: 191.478 -0.533 157.724 0.151 0.067 155.752 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -198.8825 -10.4563 -0.0075 -0.0055 0.0068 8.4068 Low frequencies --- 10.0325 47.2122 51.2765 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 355.7319623 439.8001689 379.7096467 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -198.8783 46.6598 51.1758 Red. masses -- 1.7578 3.3577 6.9113 Frc consts -- 0.0410 0.0043 0.0107 IR Inten -- 123.5018 28.3137 33.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 0.03 -0.09 0.06 0.01 -0.17 -0.14 2 6 0.03 0.01 0.01 -0.22 -0.06 0.01 0.02 -0.15 -0.11 3 1 0.09 -0.02 -0.04 -0.38 -0.14 0.14 0.01 -0.12 -0.10 4 1 0.07 0.05 0.09 -0.30 0.04 -0.17 0.01 -0.15 -0.12 5 1 -0.06 0.01 0.01 -0.17 -0.07 0.02 0.03 -0.17 -0.09 6 6 0.20 -0.00 -0.00 0.01 -0.09 0.05 -0.02 -0.14 -0.18 7 6 0.07 -0.01 0.00 0.07 -0.11 0.05 -0.08 -0.10 -0.17 8 1 0.40 -0.00 0.01 0.28 -0.11 0.07 -0.18 -0.08 -0.21 9 1 -0.26 -0.47 0.20 -0.06 -0.33 0.05 -0.04 0.01 -0.14 10 1 -0.31 0.38 -0.19 -0.08 0.08 0.04 -0.03 -0.16 -0.17 11 6 0.04 -0.01 -0.00 -0.02 -0.09 0.06 -0.01 -0.17 -0.23 12 1 -0.09 0.10 -0.01 -0.05 -0.07 0.05 -0.05 -0.14 -0.22 13 1 -0.03 -0.20 -0.00 -0.04 -0.14 0.05 -0.01 -0.18 -0.31 14 1 0.04 0.03 -0.01 -0.03 -0.08 0.05 0.06 -0.21 -0.21 15 1 -0.12 0.06 0.12 0.27 -0.06 -0.12 0.01 -0.20 -0.15 16 1 -0.06 -0.09 -0.22 0.16 -0.15 0.34 0.00 -0.17 -0.15 17 35 -0.02 0.00 -0.00 -0.02 0.02 -0.02 0.06 0.07 0.08 18 17 -0.07 0.01 0.00 0.11 0.13 -0.05 -0.10 0.14 0.16 4 5 6 A A A Frequencies -- 56.5508 62.8475 107.6365 Red. masses -- 5.6521 4.6936 1.9616 Frc consts -- 0.0106 0.0109 0.0134 IR Inten -- 22.0831 7.9800 40.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.09 -0.11 0.06 -0.00 0.01 0.01 -0.01 2 6 -0.10 0.10 -0.09 -0.29 0.09 -0.01 -0.11 0.03 -0.01 3 1 -0.20 0.09 -0.00 -0.38 0.02 0.05 -0.13 -0.04 -0.01 4 1 -0.15 0.17 -0.21 -0.33 0.20 -0.10 -0.12 0.12 -0.02 5 1 -0.06 0.09 -0.07 -0.32 0.08 -0.00 -0.19 0.03 -0.02 6 6 0.01 0.09 -0.14 -0.06 0.07 -0.01 0.11 0.01 0.00 7 6 0.04 0.13 -0.14 -0.02 0.07 -0.01 0.03 0.02 0.00 8 1 0.27 0.15 -0.16 0.26 0.08 -0.01 -0.29 0.02 -0.02 9 1 -0.13 -0.13 -0.10 -0.20 -0.22 0.02 0.25 0.39 -0.02 10 1 -0.16 0.37 -0.17 -0.23 0.33 -0.03 0.28 -0.29 0.04 11 6 0.00 0.07 -0.18 -0.01 0.07 -0.02 0.21 -0.00 -0.01 12 1 0.05 0.07 -0.23 0.10 0.01 -0.06 -0.00 0.07 0.12 13 1 0.01 0.09 -0.12 0.03 0.17 0.04 0.15 -0.12 -0.27 14 1 -0.07 0.03 -0.19 -0.08 0.04 -0.03 0.46 0.01 0.06 15 1 0.22 0.06 -0.23 0.01 0.09 -0.09 -0.02 0.09 0.03 16 1 0.14 0.04 0.10 -0.05 -0.03 0.14 -0.02 -0.10 -0.07 17 35 -0.08 -0.05 0.06 0.14 -0.06 0.00 -0.03 -0.02 0.01 18 17 0.19 -0.07 0.13 -0.11 -0.01 0.01 -0.04 0.02 -0.00 7 8 9 A A A Frequencies -- 129.9613 144.5724 183.5059 Red. masses -- 1.7655 2.1362 1.3563 Frc consts -- 0.0176 0.0263 0.0269 IR Inten -- 4.2620 5.2973 20.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.02 0.04 0.01 -0.00 0.07 -0.01 0.01 2 6 0.03 0.01 -0.03 -0.02 0.02 -0.01 0.01 -0.01 -0.01 3 1 -0.19 0.05 0.17 -0.07 0.01 0.03 -0.12 0.04 0.12 4 1 -0.09 -0.01 -0.31 -0.05 0.05 -0.07 -0.07 -0.04 -0.19 5 1 0.25 -0.00 -0.00 -0.00 0.01 -0.00 0.18 -0.03 0.02 6 6 0.01 0.01 0.01 0.04 0.01 -0.00 0.02 -0.01 -0.01 7 6 -0.13 0.02 0.01 0.22 0.01 -0.00 0.09 0.01 -0.01 8 1 -0.17 0.02 0.00 0.11 0.00 0.00 0.07 0.02 -0.03 9 1 -0.19 -0.00 0.13 0.36 0.18 -0.13 0.13 0.06 -0.04 10 1 -0.19 0.05 -0.08 0.38 -0.14 0.12 0.13 -0.01 0.05 11 6 -0.01 0.00 -0.00 -0.19 -0.00 -0.01 0.05 0.00 0.00 12 1 -0.22 0.10 0.10 -0.47 0.19 0.02 0.47 -0.20 -0.18 13 1 -0.08 -0.16 -0.21 -0.31 -0.33 -0.13 0.18 0.34 0.41 14 1 0.19 0.02 0.05 -0.10 0.05 0.01 -0.34 -0.03 -0.10 15 1 0.42 -0.02 -0.16 0.11 0.01 -0.06 0.19 -0.04 -0.09 16 1 0.31 0.02 0.31 0.08 -0.01 0.09 0.14 0.01 0.15 17 35 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 18 17 -0.04 -0.03 -0.04 -0.04 -0.03 0.04 -0.06 0.00 0.01 10 11 12 A A A Frequencies -- 254.0266 271.7917 301.5235 Red. masses -- 1.1715 2.4456 1.4897 Frc consts -- 0.0445 0.1064 0.0798 IR Inten -- 2.8466 0.7553 16.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.00 -0.03 0.02 0.08 0.00 -0.02 -0.02 2 6 0.02 -0.02 -0.01 0.01 -0.13 -0.19 -0.05 -0.01 -0.02 3 1 -0.23 0.27 0.29 0.08 -0.35 -0.30 -0.19 0.05 0.12 4 1 -0.15 -0.28 -0.39 0.05 -0.23 -0.09 -0.13 -0.02 -0.21 5 1 0.57 -0.06 0.08 -0.08 0.05 -0.41 0.11 -0.03 0.02 6 6 -0.03 0.00 0.01 -0.02 0.00 0.11 0.14 -0.02 0.01 7 6 0.04 0.00 0.01 0.03 0.19 0.12 -0.07 0.05 0.01 8 1 0.16 0.00 0.01 0.10 0.25 -0.02 -0.37 0.08 -0.07 9 1 0.01 -0.08 -0.04 -0.01 0.16 0.17 -0.04 0.27 0.24 10 1 0.01 0.07 0.05 -0.02 0.29 0.22 -0.03 -0.08 -0.12 11 6 0.04 -0.00 -0.00 0.01 -0.08 -0.06 -0.07 -0.02 0.03 12 1 -0.06 0.03 0.06 0.02 -0.02 -0.16 -0.02 0.02 -0.10 13 1 0.02 -0.04 -0.17 0.01 -0.06 -0.13 -0.10 -0.14 0.36 14 1 0.19 -0.02 0.04 0.03 -0.24 -0.04 -0.36 0.05 -0.06 15 1 -0.18 0.01 0.06 -0.01 0.11 0.09 -0.23 0.09 0.17 16 1 -0.14 0.05 -0.10 -0.02 0.10 0.07 -0.14 -0.13 -0.32 17 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 13 14 15 A A A Frequencies -- 402.2338 495.7305 642.6450 Red. masses -- 2.2248 2.6251 1.4651 Frc consts -- 0.2121 0.3801 0.3565 IR Inten -- 0.7849 8.4976 36.5834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.04 -0.01 -0.01 0.18 0.17 -0.05 -0.02 2 6 -0.01 -0.13 0.01 -0.03 -0.18 0.03 -0.00 -0.01 -0.00 3 1 0.02 -0.12 -0.01 -0.07 -0.40 0.01 -0.19 -0.19 0.13 4 1 0.01 -0.12 0.05 -0.06 -0.35 -0.04 -0.08 0.27 -0.17 5 1 -0.03 -0.13 0.02 0.04 0.03 -0.22 -0.14 -0.04 0.02 6 6 -0.02 -0.05 -0.09 0.07 0.15 -0.03 -0.07 0.01 0.02 7 6 0.02 0.15 -0.10 -0.00 -0.07 -0.06 -0.01 0.01 0.03 8 1 0.12 0.24 -0.29 -0.12 -0.20 0.22 0.14 -0.01 0.08 9 1 -0.00 0.15 -0.04 -0.01 -0.12 -0.13 0.03 -0.08 -0.17 10 1 -0.02 0.29 0.06 0.02 -0.25 -0.32 0.04 0.03 0.20 11 6 0.01 0.10 0.16 -0.01 0.20 -0.08 -0.05 0.04 -0.02 12 1 -0.11 -0.03 0.48 -0.01 0.22 -0.12 0.06 -0.08 0.04 13 1 -0.02 0.02 0.15 -0.02 0.16 -0.05 0.04 0.29 -0.18 14 1 0.15 0.44 0.17 -0.04 0.19 -0.09 0.14 -0.03 0.04 15 1 0.05 -0.18 -0.09 -0.04 -0.07 0.19 -0.30 -0.03 0.32 16 1 0.02 -0.14 0.02 -0.05 -0.10 0.09 -0.09 -0.03 -0.52 17 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 727.4121 809.5852 941.2116 Red. masses -- 2.1378 1.4181 1.6184 Frc consts -- 0.6665 0.5476 0.8447 IR Inten -- 4.9714 14.7792 39.9269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.16 -0.01 0.03 0.08 -0.03 -0.02 0.07 2 6 -0.02 -0.07 -0.00 0.01 0.05 -0.00 0.05 0.07 0.01 3 1 0.08 0.20 -0.02 -0.02 -0.07 -0.00 -0.11 -0.25 0.07 4 1 0.04 -0.03 0.13 -0.02 0.02 -0.06 -0.04 0.15 -0.20 5 1 -0.01 -0.25 0.21 0.01 0.14 -0.11 -0.07 0.26 -0.22 6 6 0.03 0.00 0.01 0.01 -0.06 -0.01 -0.02 -0.07 -0.09 7 6 0.05 -0.03 0.19 0.09 -0.01 -0.07 0.01 -0.09 0.09 8 1 -0.19 0.01 0.09 -0.27 0.03 -0.20 -0.01 0.06 -0.24 9 1 -0.04 0.07 0.55 -0.07 0.04 0.40 0.04 0.14 0.32 10 1 -0.06 0.03 0.03 -0.08 0.01 -0.39 -0.07 0.15 0.31 11 6 -0.05 0.14 -0.07 -0.10 -0.03 0.03 0.05 0.04 -0.09 12 1 0.08 0.08 -0.12 0.14 -0.32 0.17 -0.10 0.03 0.10 13 1 0.03 0.36 -0.27 0.06 0.39 -0.27 -0.01 -0.14 0.14 14 1 0.10 0.01 -0.02 0.26 -0.09 0.12 -0.08 0.41 -0.15 15 1 0.12 -0.06 -0.27 -0.02 0.04 0.09 -0.05 -0.29 0.03 16 1 0.06 -0.17 0.05 -0.03 0.07 0.03 -0.04 0.20 0.00 17 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 17 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 949.9228 1011.5722 1026.8081 Red. masses -- 1.3365 1.4683 1.3571 Frc consts -- 0.7106 0.8852 0.8430 IR Inten -- 68.8261 23.5474 15.8006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 -0.07 -0.02 -0.00 0.08 0.04 2 6 0.05 -0.08 0.01 0.00 0.07 -0.01 -0.02 -0.08 -0.02 3 1 -0.19 -0.16 0.20 0.04 -0.00 -0.07 -0.01 0.19 0.04 4 1 -0.02 0.34 -0.13 -0.01 -0.06 -0.03 0.04 0.11 0.11 5 1 -0.24 -0.23 0.16 0.06 0.15 -0.11 -0.06 -0.32 0.26 6 6 -0.07 0.05 0.01 -0.05 0.06 -0.03 0.04 -0.03 -0.02 7 6 0.07 0.02 -0.02 0.04 0.09 0.08 -0.02 -0.00 0.03 8 1 -0.19 -0.03 0.08 -0.13 -0.13 0.56 0.06 -0.03 0.09 9 1 -0.05 -0.03 0.19 -0.07 -0.16 -0.02 0.02 -0.01 -0.08 10 1 -0.05 -0.03 -0.35 0.03 -0.14 -0.35 0.01 -0.02 0.06 11 6 0.06 -0.02 0.03 0.01 -0.08 -0.04 -0.03 -0.04 -0.10 12 1 -0.05 0.13 -0.07 -0.08 -0.24 0.31 -0.03 -0.31 0.31 13 1 -0.02 -0.21 0.06 0.02 -0.04 0.17 0.02 0.07 0.13 14 1 -0.11 -0.10 -0.01 0.02 0.27 -0.07 0.12 0.44 -0.09 15 1 -0.07 -0.16 -0.03 -0.04 -0.23 -0.01 0.07 0.41 0.05 16 1 0.02 0.51 0.01 -0.00 -0.25 -0.00 0.01 0.31 0.01 17 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 1080.6015 1112.4501 1230.8553 Red. masses -- 2.4609 1.8513 1.7371 Frc consts -- 1.6931 1.3499 1.5506 IR Inten -- 29.1949 133.6756 62.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.19 -0.14 -0.12 0.04 -0.09 -0.03 0.05 0.05 2 6 -0.07 -0.08 0.17 0.09 -0.01 0.07 0.06 -0.04 -0.07 3 1 0.04 -0.40 -0.00 -0.17 -0.43 0.20 -0.10 0.09 0.11 4 1 -0.10 -0.57 0.11 -0.06 0.16 -0.25 0.07 0.27 -0.04 5 1 0.14 0.24 -0.21 -0.16 0.15 -0.14 -0.13 -0.20 0.12 6 6 -0.06 0.07 -0.06 0.16 -0.00 -0.01 -0.00 0.19 -0.05 7 6 0.03 -0.05 0.04 -0.09 0.04 0.03 0.00 -0.09 0.01 8 1 -0.07 0.03 -0.12 0.22 -0.02 0.20 0.02 0.02 -0.20 9 1 0.04 0.08 0.18 0.01 -0.01 -0.27 0.15 0.23 0.04 10 1 -0.08 0.13 0.07 0.10 -0.12 0.14 -0.18 0.22 0.09 11 6 0.02 -0.08 -0.00 -0.08 -0.02 0.01 -0.01 -0.07 0.01 12 1 -0.05 -0.13 0.14 0.14 -0.19 0.02 -0.04 -0.17 0.19 13 1 0.02 -0.06 0.08 0.00 0.18 -0.07 0.01 0.01 0.11 14 1 -0.02 -0.01 -0.01 0.20 -0.09 0.09 0.05 -0.19 0.05 15 1 0.01 0.17 -0.10 0.08 -0.19 -0.26 0.06 -0.17 -0.06 16 1 0.04 -0.00 -0.23 0.01 0.09 0.15 -0.09 -0.62 -0.01 17 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1268.2257 1300.5967 1329.9586 Red. masses -- 1.3481 1.5199 1.1946 Frc consts -- 1.2775 1.5148 1.2449 IR Inten -- 44.9284 106.9964 110.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 0.01 -0.04 -0.08 0.01 0.03 -0.01 2 6 -0.08 0.01 -0.03 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 3 1 0.10 0.21 -0.15 0.03 -0.03 -0.06 -0.00 0.01 -0.01 4 1 0.01 -0.16 0.18 -0.02 -0.12 0.01 0.01 -0.01 0.03 5 1 0.13 -0.04 0.04 0.02 0.00 0.02 0.01 -0.06 0.05 6 6 0.06 0.07 -0.08 0.03 0.04 0.17 0.01 0.04 0.03 7 6 -0.03 -0.02 0.03 -0.01 -0.04 -0.01 -0.01 0.02 -0.10 8 1 0.11 -0.02 0.07 0.07 0.10 -0.34 0.10 -0.05 0.06 9 1 0.06 0.12 0.00 0.17 0.15 -0.21 -0.33 -0.18 0.50 10 1 -0.03 0.04 0.07 -0.18 0.07 -0.24 0.39 -0.24 0.44 11 6 -0.04 -0.01 0.03 -0.00 -0.04 -0.06 0.01 -0.04 -0.02 12 1 0.17 -0.17 0.03 -0.26 0.09 0.07 -0.16 0.05 0.06 13 1 -0.06 -0.09 -0.01 0.12 0.30 0.19 0.07 0.15 0.09 14 1 0.13 -0.22 0.09 0.09 0.22 -0.05 0.00 0.03 -0.02 15 1 -0.06 -0.55 0.02 -0.31 -0.27 0.15 -0.14 -0.22 0.07 16 1 0.00 0.56 -0.10 0.17 0.14 0.30 0.06 -0.05 0.12 17 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1340.4749 1367.1221 1407.8840 Red. masses -- 1.1829 1.3324 1.1984 Frc consts -- 1.2523 1.4672 1.3996 IR Inten -- 82.9034 64.1468 7.2932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 -0.00 0.06 0.02 -0.01 -0.08 0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.05 0.06 3 1 -0.01 0.05 0.01 -0.07 -0.07 0.03 0.24 0.24 -0.11 4 1 0.01 -0.00 0.05 0.03 -0.11 0.08 -0.11 0.31 -0.20 5 1 0.01 -0.01 0.00 -0.01 -0.08 0.09 0.08 0.24 -0.27 6 6 0.02 -0.02 -0.03 -0.02 -0.03 0.13 -0.01 0.04 0.02 7 6 -0.01 0.01 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 8 1 0.03 -0.01 0.06 -0.08 0.09 -0.21 -0.01 -0.05 0.06 9 1 0.04 0.03 -0.07 -0.07 -0.17 -0.06 0.00 0.06 0.09 10 1 -0.03 -0.00 -0.05 0.07 -0.10 -0.07 -0.02 0.07 0.05 11 6 0.02 -0.09 0.05 -0.01 0.05 -0.06 -0.01 -0.00 -0.04 12 1 -0.37 0.34 -0.09 0.13 -0.10 -0.00 -0.16 0.11 -0.01 13 1 0.20 0.50 -0.18 -0.08 -0.20 0.21 0.03 0.08 0.43 14 1 -0.24 0.16 -0.05 0.22 0.09 0.00 0.34 -0.19 0.09 15 1 0.28 -0.15 -0.22 0.35 -0.38 -0.33 0.20 0.22 -0.12 16 1 -0.16 0.09 -0.32 -0.21 -0.09 -0.45 -0.08 0.15 -0.17 17 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1420.7362 1436.0109 1454.4317 Red. masses -- 1.2882 1.1932 1.2844 Frc consts -- 1.5321 1.4497 1.6008 IR Inten -- 3.8947 0.8541 2.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.01 -0.00 -0.06 -0.01 0.02 0.09 0.01 2 6 -0.03 -0.11 0.04 0.01 0.02 0.02 0.00 -0.02 -0.02 3 1 0.22 0.39 -0.08 0.07 0.00 -0.05 -0.10 0.11 0.11 4 1 -0.07 0.45 -0.08 -0.06 -0.07 -0.13 0.06 -0.03 0.11 5 1 0.15 0.20 -0.30 -0.08 0.03 -0.01 -0.07 0.00 -0.04 6 6 0.01 -0.03 0.03 -0.01 0.05 0.07 -0.04 -0.10 -0.05 7 6 -0.00 0.01 0.02 -0.04 -0.02 -0.04 -0.03 0.02 0.02 8 1 -0.01 0.06 -0.10 0.52 -0.03 0.04 0.51 -0.01 0.14 9 1 -0.02 -0.09 -0.09 0.06 0.36 0.29 0.08 0.30 0.18 10 1 0.03 -0.08 -0.06 0.01 -0.15 -0.18 -0.01 -0.21 -0.36 11 6 0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.01 12 1 0.14 -0.11 0.01 0.09 -0.20 0.21 -0.05 0.19 -0.19 13 1 -0.03 -0.09 -0.29 -0.04 -0.12 -0.28 0.01 0.02 0.29 14 1 -0.22 0.19 -0.07 -0.31 0.07 -0.10 0.29 -0.08 0.08 15 1 -0.13 -0.32 0.04 0.16 0.14 -0.10 -0.12 -0.12 0.09 16 1 0.04 -0.15 0.07 -0.07 0.07 -0.16 0.04 -0.20 0.06 17 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1483.3255 1491.3719 1496.2995 Red. masses -- 1.1757 1.1606 1.0528 Frc consts -- 1.5241 1.5209 1.3887 IR Inten -- 20.9520 8.8880 9.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.00 2 6 0.01 -0.01 -0.02 -0.00 0.02 0.02 -0.04 0.01 -0.01 3 1 -0.23 0.14 0.24 0.22 -0.11 -0.22 0.03 -0.48 -0.18 4 1 0.12 -0.05 0.26 -0.13 0.00 -0.27 0.06 0.41 0.18 5 1 -0.05 0.14 -0.19 -0.00 -0.13 0.17 0.64 -0.11 0.17 6 6 -0.00 -0.01 0.07 -0.02 0.05 -0.02 -0.00 -0.02 0.01 7 6 0.02 -0.02 -0.09 0.00 -0.01 0.00 -0.00 -0.00 -0.02 8 1 -0.14 -0.25 0.43 0.05 0.01 -0.05 0.05 -0.07 0.14 9 1 0.11 0.25 0.06 -0.01 0.02 0.07 0.05 0.14 0.05 10 1 -0.17 0.39 0.20 0.02 -0.03 -0.01 -0.06 0.08 -0.02 11 6 -0.01 -0.01 0.01 -0.03 -0.08 0.05 0.00 0.01 -0.01 12 1 0.14 -0.00 -0.18 0.27 0.09 -0.52 -0.02 0.00 0.03 13 1 -0.03 -0.06 -0.08 -0.04 -0.09 -0.06 0.00 -0.00 0.02 14 1 0.06 0.27 -0.00 0.28 0.53 0.08 -0.02 -0.04 -0.01 15 1 -0.00 -0.07 -0.03 0.00 0.04 0.02 0.00 -0.00 -0.02 16 1 0.01 -0.00 -0.02 -0.01 -0.04 0.00 -0.02 -0.05 0.01 17 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1505.8983 2966.8982 2973.0669 Red. masses -- 1.1876 1.0685 1.0598 Frc consts -- 1.5867 5.5417 5.5194 IR Inten -- 8.9188 42.5874 10.1052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 -0.06 -0.00 0.04 0.02 -0.00 -0.01 2 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.33 0.00 0.29 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 0.21 0.15 0.46 -0.05 0.00 0.02 0.03 -0.00 -0.01 5 1 0.22 0.20 -0.24 0.00 0.01 0.01 -0.00 -0.00 -0.00 6 6 -0.01 0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.01 0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.11 0.16 -0.31 -0.00 -0.00 -0.00 -0.00 0.01 0.00 9 1 -0.08 -0.14 0.03 -0.00 0.00 -0.00 0.02 -0.01 0.01 10 1 0.13 -0.25 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.04 0.02 -0.02 0.01 -0.00 -0.06 0.03 -0.00 12 1 0.09 -0.01 -0.14 -0.04 -0.04 -0.03 -0.10 -0.10 -0.08 13 1 -0.02 -0.04 -0.03 0.34 -0.12 -0.01 0.84 -0.29 -0.03 14 1 0.07 0.17 0.02 -0.03 0.01 0.08 -0.06 0.02 0.17 15 1 0.05 0.21 -0.02 -0.08 0.02 -0.08 0.03 -0.01 0.03 16 1 -0.01 0.09 -0.02 0.83 -0.04 -0.38 -0.34 0.01 0.15 17 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3026.7765 3042.6606 3049.8703 Red. masses -- 1.0430 1.0363 1.0817 Frc consts -- 5.6300 5.6525 5.9280 IR Inten -- 17.5450 17.6180 15.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.06 2 6 0.00 -0.00 0.00 -0.01 -0.04 0.03 0.01 0.01 0.00 3 1 -0.01 0.00 -0.01 -0.41 0.10 -0.43 -0.02 0.00 -0.02 4 1 -0.00 0.00 0.00 0.56 -0.02 -0.24 -0.13 0.01 0.06 5 1 0.00 -0.00 0.00 -0.02 0.37 0.33 0.01 -0.09 -0.08 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.03 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.02 0.31 0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.70 -0.39 0.25 -0.01 0.01 -0.00 -0.03 0.02 -0.01 10 1 -0.33 -0.23 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 15 1 0.02 -0.00 0.02 0.07 -0.02 0.10 0.59 -0.12 0.76 16 1 0.02 0.00 -0.01 0.03 -0.00 -0.02 0.08 -0.00 -0.06 17 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3085.1578 3097.0609 3108.9957 Red. masses -- 1.0872 1.0687 1.1027 Frc consts -- 6.0969 6.0398 6.2798 IR Inten -- 7.5621 3.4609 14.7699 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 -0.01 0.00 -0.01 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.01 -0.02 3 1 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.47 -0.12 0.53 4 1 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.61 -0.01 -0.28 5 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.08 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.01 -0.22 -0.09 0.00 -0.00 -0.00 -0.00 0.03 0.01 9 1 0.40 -0.24 0.16 0.01 -0.01 0.00 -0.01 0.01 -0.00 10 1 0.62 0.48 -0.27 0.03 0.02 -0.02 -0.03 -0.02 0.01 11 6 -0.00 -0.00 0.00 0.06 0.03 -0.02 0.00 0.00 -0.00 12 1 0.02 0.02 0.02 -0.40 -0.51 -0.36 -0.00 -0.00 -0.00 13 1 0.01 -0.00 -0.00 -0.22 0.09 0.00 -0.00 0.00 -0.00 14 1 0.01 -0.00 -0.03 -0.15 0.06 0.60 -0.00 0.00 0.01 15 1 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.07 -0.02 0.09 16 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.05 0.00 -0.02 17 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3113.1482 3156.2145 3159.8258 Red. masses -- 1.1019 1.1038 1.1072 Frc consts -- 6.2921 6.4786 6.5136 IR Inten -- 23.6729 10.2322 7.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.24 -0.07 0.24 -0.01 0.00 -0.01 -0.00 0.00 -0.00 4 1 -0.34 -0.00 0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.04 0.65 0.56 0.00 -0.01 -0.01 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 0.00 -0.00 -0.00 -0.01 -0.09 -0.02 -0.00 -0.02 -0.00 8 1 -0.00 0.02 0.01 -0.04 0.82 0.36 -0.01 0.18 0.08 9 1 -0.00 0.00 -0.00 -0.15 0.06 -0.05 -0.03 0.01 -0.01 10 1 -0.00 -0.00 0.00 0.27 0.19 -0.11 0.05 0.04 -0.02 11 6 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.08 12 1 0.00 0.00 0.00 -0.07 -0.09 -0.06 0.35 0.43 0.30 13 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 -0.02 14 1 0.00 -0.00 -0.00 0.05 -0.01 -0.16 -0.20 0.06 0.71 15 1 0.04 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 17 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 17 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 35 and mass 78.91834 Atom 18 has atomic number 17 and mass 34.96885 Molecular mass: 184.97326 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 728.917451 4135.870516 4448.903290 X 0.999998 0.002038 0.000306 Y -0.002035 0.999954 -0.009406 Z -0.000325 0.009405 0.999956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11883 0.02094 0.01947 Rotational constants (GHZ): 2.47592 0.43636 0.40566 1 imaginary frequencies ignored. Zero-point vibrational energy 383542.5 (Joules/Mol) 91.66885 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.13 73.63 81.36 90.42 154.86 (Kelvin) 186.99 208.01 264.02 365.49 391.05 433.83 578.72 713.25 924.62 1046.58 1164.81 1354.19 1366.73 1455.43 1477.35 1554.74 1600.57 1770.93 1824.69 1871.27 1913.51 1928.64 1966.98 2025.63 2044.12 2066.10 2092.60 2134.17 2145.75 2152.84 2166.65 4268.70 4277.58 4354.86 4377.71 4388.08 4438.85 4455.98 4473.15 4479.13 4541.09 4546.28 Zero-point correction= 0.146084 (Hartree/Particle) Thermal correction to Energy= 0.157388 Thermal correction to Enthalpy= 0.158332 Thermal correction to Gibbs Free Energy= 0.105846 Sum of electronic and zero-point Energies= -3231.652934 Sum of electronic and thermal Energies= -3231.641630 Sum of electronic and thermal Enthalpies= -3231.640686 Sum of electronic and thermal Free Energies= -3231.693172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.762 35.466 110.466 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.551 Rotational 0.889 2.981 30.973 Vibrational 96.985 29.504 37.941 Vibration 1 0.595 1.979 4.954 Vibration 2 0.595 1.977 4.771 Vibration 3 0.596 1.975 4.574 Vibration 4 0.597 1.972 4.366 Vibration 5 0.606 1.943 3.311 Vibration 6 0.612 1.923 2.947 Vibration 7 0.616 1.909 2.742 Vibration 8 0.631 1.862 2.292 Vibration 9 0.665 1.756 1.702 Vibration 10 0.675 1.725 1.585 Vibration 11 0.694 1.671 1.408 Vibration 12 0.768 1.465 0.954 Vibration 13 0.851 1.259 0.669 Q Log10(Q) Ln(Q) Total Bot 0.206152D-48 -48.685813 -112.103227 Total V=0 0.322049D+19 18.507922 42.616066 Vib (Bot) 0.159028D-62 -62.798525 -144.598948 Vib (Bot) 1 0.443181D+01 0.646582 1.488809 Vib (Bot) 2 0.403900D+01 0.606274 1.395998 Vib (Bot) 3 0.365305D+01 0.562656 1.295564 Vib (Bot) 4 0.328466D+01 0.516490 1.189263 Vib (Bot) 5 0.190375D+01 0.279611 0.643828 Vib (Bot) 6 0.156868D+01 0.195533 0.450232 Vib (Bot) 7 0.140470D+01 0.147584 0.339824 Vib (Bot) 8 0.109318D+01 0.038693 0.089093 Vib (Bot) 9 0.766836D+00 -0.115298 -0.265483 Vib (Bot) 10 0.710413D+00 -0.148489 -0.341909 Vib (Bot) 11 0.630177D+00 -0.200538 -0.461755 Vib (Bot) 12 0.442390D+00 -0.354195 -0.815563 Vib (Bot) 13 0.332791D+00 -0.477829 -1.100241 Vib (V=0) 0.248433D+05 4.395210 10.120345 Vib (V=0) 1 0.495993D+01 0.695476 1.601392 Vib (V=0) 2 0.456983D+01 0.659900 1.519477 Vib (V=0) 3 0.418711D+01 0.621915 1.432012 Vib (V=0) 4 0.382250D+01 0.582347 1.340904 Vib (V=0) 5 0.246832D+01 0.392401 0.903537 Vib (V=0) 6 0.214643D+01 0.331717 0.763808 Vib (V=0) 7 0.199103D+01 0.299079 0.688654 Vib (V=0) 8 0.170210D+01 0.230985 0.531864 Vib (V=0) 9 0.141544D+01 0.150893 0.347443 Vib (V=0) 10 0.136873D+01 0.136317 0.313881 Vib (V=0) 11 0.130444D+01 0.115424 0.265773 Vib (V=0) 12 0.116761D+01 0.067299 0.154963 Vib (V=0) 13 0.110062D+01 0.041639 0.095878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.988820D+08 7.995117 18.409438 Rotational 0.131098D+07 6.117595 14.086282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009550 -0.000003499 0.000005936 2 6 0.000004836 -0.000000054 -0.000006470 3 1 0.000003090 -0.000002890 -0.000004691 4 1 0.000002872 0.000000841 -0.000005912 5 1 0.000003945 0.000001462 -0.000007182 6 6 0.000000199 -0.000005995 0.000004052 7 6 -0.000009087 -0.000006696 0.000010886 8 1 -0.000001646 -0.000003608 0.000005076 9 1 -0.000002328 -0.000009796 -0.000013613 10 1 0.000002481 0.000008881 0.000008240 11 6 0.000028059 0.000005547 0.000015886 12 1 -0.000006775 0.000000663 0.000004924 13 1 0.000002053 0.000004050 -0.000006338 14 1 0.000002690 0.000010289 -0.000000485 15 1 0.000007685 0.000000599 -0.000007226 16 1 0.000005128 0.000008484 0.000002234 17 35 -0.000017721 -0.000019366 -0.000016405 18 17 -0.000015930 0.000011088 0.000011088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028059 RMS 0.000008739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013601 RMS 0.000004269 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00721 0.00024 0.00072 0.00200 0.00271 Eigenvalues --- 0.00285 0.00412 0.00527 0.00635 0.01104 Eigenvalues --- 0.02688 0.02939 0.03109 0.03481 0.03617 Eigenvalues --- 0.03745 0.03909 0.04492 0.04575 0.04727 Eigenvalues --- 0.05917 0.06674 0.07767 0.07905 0.08112 Eigenvalues --- 0.08860 0.10591 0.12278 0.14466 0.16021 Eigenvalues --- 0.16103 0.20206 0.22764 0.26781 0.29463 Eigenvalues --- 0.30088 0.30938 0.31518 0.31627 0.32811 Eigenvalues --- 0.33059 0.33571 0.33683 0.33915 0.34583 Eigenvalues --- 0.34741 0.35014 0.35967 Eigenvectors required to have negative eigenvalues: D20 D21 D12 A22 D14 1 0.31216 0.31210 0.29325 -0.28183 0.27937 A23 D19 R19 D10 A30 1 0.24806 0.24465 -0.23190 0.22106 0.21677 Angle between quadratic step and forces= 55.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103962 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87119 0.00000 0.00000 -0.00000 -0.00000 2.87119 R2 2.77047 0.00000 0.00000 0.00010 0.00010 2.77056 R3 2.06834 -0.00000 0.00000 0.00005 0.00005 2.06839 R4 2.08379 -0.00000 0.00000 -0.00014 -0.00014 2.08365 R5 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R6 2.06179 0.00000 0.00000 0.00001 0.00001 2.06180 R7 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R8 2.76645 -0.00000 0.00000 0.00002 0.00002 2.76647 R9 2.76311 -0.00001 0.00000 0.00000 0.00000 2.76311 R10 2.05263 -0.00000 0.00000 0.00001 0.00001 2.05264 R11 2.07103 0.00000 0.00000 -0.00002 -0.00002 2.07101 R12 2.06316 0.00000 0.00000 0.00002 0.00002 2.06318 R13 5.50268 0.00001 0.00000 -0.00005 -0.00005 5.50264 R14 5.95798 -0.00001 0.00000 -0.00384 -0.00384 5.95414 R15 2.05664 0.00000 0.00000 0.00004 0.00004 2.05667 R16 2.08246 -0.00001 0.00000 -0.00001 -0.00001 2.08245 R17 2.05459 -0.00000 0.00000 -0.00002 -0.00002 2.05458 R18 5.51179 -0.00001 0.00000 -0.00211 -0.00211 5.50968 R19 6.67099 0.00001 0.00000 0.00185 0.00185 6.67284 A1 2.06740 -0.00000 0.00000 -0.00007 -0.00008 2.06732 A2 1.96448 0.00000 0.00000 -0.00015 -0.00015 1.96433 A3 1.93738 -0.00000 0.00000 0.00012 0.00012 1.93750 A4 1.87632 -0.00000 0.00000 -0.00038 -0.00038 1.87594 A5 1.77693 0.00000 0.00000 0.00057 0.00057 1.77750 A6 1.81679 0.00000 0.00000 -0.00000 -0.00000 1.81678 A7 1.95028 -0.00000 0.00000 -0.00003 -0.00003 1.95025 A8 1.93018 0.00000 0.00000 0.00007 0.00007 1.93025 A9 1.91105 0.00000 0.00000 0.00002 0.00002 1.91107 A10 1.89888 -0.00000 0.00000 -0.00004 -0.00004 1.89884 A11 1.88222 0.00000 0.00000 0.00001 0.00001 1.88223 A12 1.88964 -0.00000 0.00000 -0.00003 -0.00003 1.88961 A13 2.11465 0.00000 0.00000 0.00007 0.00007 2.11471 A14 2.07559 -0.00000 0.00000 -0.00004 -0.00004 2.07554 A15 2.09280 0.00000 0.00000 -0.00004 -0.00004 2.09276 A16 1.97229 -0.00000 0.00000 -0.00006 -0.00006 1.97224 A17 1.86671 0.00001 0.00000 0.00035 0.00035 1.86706 A18 1.90707 0.00000 0.00000 -0.00028 -0.00028 1.90678 A19 1.91508 0.00000 0.00000 0.00001 0.00001 1.91509 A20 1.93868 -0.00000 0.00000 -0.00004 -0.00004 1.93864 A21 1.85926 -0.00000 0.00000 0.00004 0.00004 1.85930 A22 1.94833 0.00000 0.00000 0.00004 0.00004 1.94837 A23 1.89791 -0.00000 0.00000 0.00009 0.00008 1.89800 A24 1.94789 -0.00000 0.00000 -0.00008 -0.00008 1.94780 A25 1.80816 0.00001 0.00000 -0.00007 -0.00007 1.80809 A26 1.97640 -0.00001 0.00000 0.00001 0.00001 1.97641 A27 1.87152 -0.00000 0.00000 -0.00004 -0.00004 1.87148 A28 1.95707 0.00000 0.00000 -0.00001 -0.00001 1.95707 A29 1.89278 0.00001 0.00000 0.00019 0.00019 1.89297 A30 2.20898 -0.00000 0.00000 0.00036 0.00036 2.20934 A31 1.32722 0.00001 0.00000 -0.00046 -0.00046 1.32676 A32 1.16368 0.00000 0.00000 0.00040 0.00040 1.16408 A33 1.32099 -0.00000 0.00000 -0.00002 -0.00002 1.32097 D1 1.03383 -0.00000 0.00000 -0.00066 -0.00066 1.03317 D2 -1.08431 -0.00000 0.00000 -0.00064 -0.00064 -1.08495 D3 3.11802 -0.00000 0.00000 -0.00065 -0.00065 3.11737 D4 -3.04061 -0.00000 0.00000 -0.00144 -0.00144 -3.04205 D5 1.12443 -0.00000 0.00000 -0.00142 -0.00142 1.12302 D6 -0.95643 -0.00000 0.00000 -0.00143 -0.00143 -0.95786 D7 -1.01206 -0.00000 0.00000 -0.00146 -0.00146 -1.01352 D8 -3.13020 -0.00000 0.00000 -0.00144 -0.00144 -3.13164 D9 1.07212 -0.00000 0.00000 -0.00145 -0.00145 1.07067 D10 -0.19546 -0.00000 0.00000 0.00153 0.00153 -0.19392 D11 2.92742 -0.00000 0.00000 0.00050 0.00050 2.92792 D12 -2.44574 -0.00000 0.00000 0.00218 0.00218 -2.44357 D13 0.67713 0.00000 0.00000 0.00115 0.00115 0.67828 D14 1.93371 -0.00000 0.00000 0.00208 0.00208 1.93579 D15 -1.22660 -0.00000 0.00000 0.00105 0.00105 -1.22555 D16 3.08704 -0.00000 0.00000 -0.00135 -0.00135 3.08569 D17 -1.08694 0.00000 0.00000 -0.00113 -0.00113 -1.08807 D18 0.91908 0.00000 0.00000 -0.00104 -0.00104 0.91804 D19 -0.03566 -0.00000 0.00000 -0.00031 -0.00031 -0.03596 D20 2.07355 0.00000 0.00000 -0.00009 -0.00009 2.07346 D21 -2.20361 0.00000 0.00000 0.00000 0.00000 -2.20361 D22 2.52408 -0.00000 0.00000 -0.00027 -0.00027 2.52381 D23 -1.75090 -0.00001 0.00000 -0.00039 -0.00039 -1.75129 D24 0.29588 0.00000 0.00000 -0.00020 -0.00020 0.29568 D25 -0.63599 -0.00000 0.00000 -0.00129 -0.00129 -0.63728 D26 1.37221 -0.00000 0.00000 -0.00141 -0.00141 1.37081 D27 -2.86419 0.00000 0.00000 -0.00121 -0.00121 -2.86540 D28 -0.60692 0.00001 0.00000 0.00166 0.00166 -0.60526 D29 1.53828 0.00001 0.00000 0.00181 0.00181 1.54010 D30 -2.64481 0.00001 0.00000 0.00179 0.00179 -2.64302 D31 0.70948 0.00000 0.00000 0.00178 0.00178 0.71126 D32 -1.47807 0.00001 0.00000 0.00208 0.00208 -1.47599 D33 2.72030 0.00001 0.00000 0.00206 0.00206 2.72236 D34 0.22735 -0.00001 0.00000 -0.00154 -0.00154 0.22581 D35 0.05757 -0.00000 0.00000 -0.00139 -0.00139 0.05618 D36 0.28945 -0.00000 0.00000 -0.00001 -0.00001 0.28945 D37 2.35143 -0.00000 0.00000 -0.00015 -0.00015 2.35128 D38 -1.81497 0.00000 0.00000 -0.00008 -0.00008 -1.81504 D39 1.07230 -0.00001 0.00000 -0.00054 -0.00054 1.07176 D40 -1.15110 0.00000 0.00000 -0.00042 -0.00042 -1.15152 D41 3.06886 -0.00000 0.00000 -0.00049 -0.00049 3.06837 D42 -0.72467 0.00000 0.00000 0.00033 0.00033 -0.72434 D43 -0.48487 -0.00000 0.00000 0.00051 0.00050 -0.48436 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004110 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.095801D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5194 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4661 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1026 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,7) 1.464 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4622 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0959 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,18) 2.9119 -DE/DX = 0.0 ! ! R14 R(10,17) 3.1508 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,13) 1.102 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0872 -DE/DX = 0.0 ! ! R18 R(13,17) 2.9156 -DE/DX = 0.0 ! ! R19 R(14,18) 3.5311 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4489 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.5478 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.0105 -DE/DX = 0.0 ! ! A4 A(6,1,15) 107.4833 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.8432 -DE/DX = 0.0 ! ! A6 A(15,1,16) 104.0941 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7412 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5951 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.4962 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7957 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8437 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2665 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.1641 -DE/DX = 0.0 ! ! A14 A(1,6,11) 118.9199 -DE/DX = 0.0 ! ! A15 A(7,6,11) 119.9063 -DE/DX = 0.0 ! ! A16 A(6,7,8) 113.0008 -DE/DX = 0.0 ! ! A17 A(6,7,9) 106.9746 -DE/DX = 0.0 ! ! A18 A(6,7,10) 109.2507 -DE/DX = 0.0 ! ! A19 A(8,7,9) 109.7266 -DE/DX = 0.0 ! ! A20 A(8,7,10) 111.0756 -DE/DX = 0.0 ! ! A21 A(9,7,10) 106.53 -DE/DX = 0.0 ! ! A22 A(7,9,18) 111.6333 -DE/DX = 0.0 ! ! A23 A(7,10,17) 108.7473 -DE/DX = 0.0 ! ! A24 A(6,11,12) 111.6008 -DE/DX = 0.0 ! ! A25 A(6,11,13) 103.5962 -DE/DX = 0.0 ! ! A26 A(6,11,14) 113.2402 -DE/DX = 0.0 ! ! A27 A(12,11,13) 107.2278 -DE/DX = 0.0 ! ! A28 A(12,11,14) 112.1316 -DE/DX = 0.0 ! ! A29 A(13,11,14) 108.4591 -DE/DX = 0.0 ! ! A30 A(11,13,17) 126.5861 -DE/DX = 0.0 ! ! A31 A(11,14,18) 76.0178 -DE/DX = 0.0 ! ! A32 A(10,17,13) 66.6971 -DE/DX = 0.0 ! ! A33 A(9,18,14) 75.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.1964 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1629 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 178.6119 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -174.2965 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) 64.3441 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) -54.8811 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -58.0706 -DE/DX = 0.0 ! ! D8 D(16,1,2,4) -179.4299 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) 61.3449 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -11.111 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 167.7576 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -140.0061 -DE/DX = 0.0 ! ! D13 D(15,1,6,11) 38.8625 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 110.9125 -DE/DX = 0.0 ! ! D15 D(16,1,6,11) -70.219 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 176.797 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) -62.3418 -DE/DX = 0.0 ! ! D18 D(1,6,7,10) 52.6 -DE/DX = 0.0 ! ! D19 D(11,6,7,8) -2.0605 -DE/DX = 0.0 ! ! D20 D(11,6,7,9) 118.8007 -DE/DX = 0.0 ! ! D21 D(11,6,7,10) -126.2575 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 144.6034 -DE/DX = 0.0 ! ! D23 D(1,6,11,13) -100.3416 -DE/DX = 0.0 ! ! D24 D(1,6,11,14) 16.9413 -DE/DX = 0.0 ! ! D25 D(7,6,11,12) -36.5134 -DE/DX = 0.0 ! ! D26 D(7,6,11,13) 78.5415 -DE/DX = 0.0 ! ! D27 D(7,6,11,14) -164.1756 -DE/DX = 0.0 ! ! D28 D(6,7,9,18) -34.679 -DE/DX = 0.0 ! ! D29 D(8,7,9,18) 88.241 -DE/DX = 0.0 ! ! D30 D(10,7,9,18) -151.4338 -DE/DX = 0.0 ! ! D31 D(6,7,10,17) 40.7521 -DE/DX = 0.0 ! ! D32 D(8,7,10,17) -84.568 -DE/DX = 0.0 ! ! D33 D(9,7,10,17) 155.9797 -DE/DX = 0.0 ! ! D34 D(7,9,18,14) 12.9378 -DE/DX = 0.0 ! ! D35 D(7,10,17,13) 3.2187 -DE/DX = 0.0 ! ! D36 D(6,11,13,17) 16.584 -DE/DX = 0.0 ! ! D37 D(12,11,13,17) 134.7182 -DE/DX = 0.0 ! ! D38 D(14,11,13,17) -103.9943 -DE/DX = 0.0 ! ! D39 D(6,11,14,18) 61.4074 -DE/DX = 0.0 ! ! D40 D(12,11,14,18) -65.9774 -DE/DX = 0.0 ! ! D41 D(13,11,14,18) 175.8045 -DE/DX = 0.0 ! ! D42 D(11,13,17,10) -41.5019 -DE/DX = 0.0 ! ! D43 D(11,14,18,9) -27.752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112486D+01 0.285912D+01 0.953699D+01 x 0.818717D+00 0.208097D+01 0.694138D+01 y 0.769427D+00 0.195569D+01 0.652347D+01 z -0.547906D-01 -0.139264D+00 -0.464534D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166785D+03 0.247150D+02 0.274992D+02 aniso 0.519452D+02 0.769748D+01 0.856460D+01 xx 0.199036D+03 0.294941D+02 0.328166D+02 yx 0.984948D+01 0.145954D+01 0.162396D+01 yy 0.154892D+03 0.229526D+02 0.255382D+02 zx 0.194758D+01 0.288601D+00 0.321112D+00 zy -0.804825D+00 -0.119263D+00 -0.132698D+00 zz 0.146428D+03 0.216984D+02 0.241428D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.25746990 0.07494887 -0.29143645 6 0.43818153 2.33494915 1.47023442 1 1.08820838 4.02314222 0.48227463 1 1.72909034 1.93848779 3.02823094 1 -1.42035950 2.74176662 2.25926683 6 2.54864194 -0.76049000 -1.60599263 6 4.84085437 0.78837335 -1.61203066 1 6.41561095 -0.11314793 -2.57155492 1 4.36661684 2.56521667 -2.56443697 1 5.33702319 1.27760350 0.32990407 6 2.53569432 -3.20713393 -2.88995096 1 3.65499614 -3.16314112 -4.61476708 1 3.51398767 -4.46759767 -1.55173662 1 0.64486576 -3.94326245 -3.21279265 1 -0.57236167 -1.58231406 0.62664677 1 -1.02770520 0.46982786 -1.88347193 35 4.45381903 -3.49099824 3.79081133 17 0.74880310 1.78156217 -6.63590377 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112486D+01 0.285912D+01 0.953699D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112486D+01 0.285912D+01 0.953699D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.166785D+03 0.247150D+02 0.274992D+02 aniso 0.519452D+02 0.769748D+01 0.856460D+01 xx 0.152639D+03 0.226187D+02 0.251667D+02 yx -0.937435D+01 -0.138913D+01 -0.154562D+01 yy 0.159738D+03 0.236707D+02 0.263372D+02 zx 0.124776D+02 0.184899D+01 0.205728D+01 zy -0.175033D+02 -0.259372D+01 -0.288591D+01 zz 0.187980D+03 0.278557D+02 0.309937D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11Br1Cl1(1-)\ESSELMA N\03-Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C5H11ClBr(-1)\\-1,1\C,-0.0726296654,-0.156640225 4,-0.11878285\C,0.0223724573,1.0387117742,-1.0518375792\H,-0.673250084 2,0.9550522539,-1.8878030174\H,1.0349490563,1.1385356071,-1.4456897847 \H,-0.2222086273,1.9484203998,-0.503603541\C,0.1896959402,-1.491644569 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TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 42 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.2 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 21:05:32 2026.