Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240168/Gau-199411.inp" -scrdir="/scratch/webmo-1704971/240168/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 199412. 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 7-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------------------------- #N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Acetone) 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=7,11=2,25=1,30=1,70=2201,71=1,72=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=7,6=1,11=2,25=1,30=1,70=2205,71=1,72=19,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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; ---------------------------------------------------------------- C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl chloride iodide (acetone) Cs ---------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 N 2 B12 1 A11 6 D10 0 O 13 B13 2 A12 1 D11 0 O 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Cl 1 B16 2 A15 3 D14 0 I 1 B17 2 A16 3 D15 0 Variables: B1 1.39231 B2 1.39231 B3 1.382 B4 1.40242 B5 1.382 B6 1.08226 B7 1.45608 B8 1.07291 B9 1.07291 B10 1.08226 B11 1.08001 B12 1.46312 B13 1.22975 B14 1.22975 B15 1.08001 B16 4.74057 B17 4.86249 A1 121.97306 A2 118.70258 A3 120.67241 A4 118.70258 A5 119.72444 A6 120.35995 A7 120.58297 A8 120.58297 A9 119.72444 A10 120.03159 A11 119.01345 A12 118.24625 A13 118.24625 A14 120.03159 A15 99.84307 A16 100.15833 D1 0.00772 D2 0.03207 D3 -0.00772 D4 179.90966 D5 -179.42516 D6 0.21435 D7 179.13291 D8 -179.90966 D9 -179.95043 D10 -179.93737 D11 -0.74388 D12 -179.32437 D13 179.95043 D14 31.75518 D15 -32.05203 Add virtual bond connecting atoms Cl17 and C8 Dist= 4.66D+00. Add virtual bond connecting atoms Cl17 and H9 Dist= 4.94D+00. Add virtual bond connecting atoms Cl17 and H10 Dist= 4.94D+00. Add virtual bond connecting atoms I18 and C8 Dist= 4.89D+00. Add virtual bond connecting atoms I18 and H9 Dist= 5.16D+00. Add virtual bond connecting atoms I18 and H10 Dist= 5.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 estimate D2E/DX2 ! ! R2 R(1,6) 1.382 estimate D2E/DX2 ! ! R3 R(1,16) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.3923 estimate D2E/DX2 ! ! R5 R(2,13) 1.4631 estimate D2E/DX2 ! ! R6 R(3,4) 1.382 estimate D2E/DX2 ! ! R7 R(3,12) 1.08 estimate D2E/DX2 ! ! R8 R(4,5) 1.4024 estimate D2E/DX2 ! ! R9 R(4,11) 1.0823 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,8) 1.4561 estimate D2E/DX2 ! ! R12 R(6,7) 1.0823 estimate D2E/DX2 ! ! R13 R(8,9) 1.0729 estimate D2E/DX2 ! ! R14 R(8,10) 1.0729 estimate D2E/DX2 ! ! R15 R(8,17) 2.4675 estimate D2E/DX2 ! ! R16 R(8,18) 2.5853 estimate D2E/DX2 ! ! R17 R(9,17) 2.6126 estimate D2E/DX2 ! ! R18 R(9,18) 2.7291 estimate D2E/DX2 ! ! R19 R(10,17) 2.6126 estimate D2E/DX2 ! ! R20 R(10,18) 2.7291 estimate D2E/DX2 ! ! R21 R(13,14) 1.2297 estimate D2E/DX2 ! ! R22 R(13,15) 1.2297 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.7026 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0316 estimate D2E/DX2 ! ! A3 A(6,1,16) 121.2658 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9731 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.0135 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.0135 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7026 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0316 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.2658 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6724 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.7244 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6031 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.2769 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.3599 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.3599 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6724 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.7244 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.6031 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.583 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.583 estimate D2E/DX2 ! ! A21 A(5,8,17) 97.9261 estimate D2E/DX2 ! ! A22 A(5,8,18) 98.7855 estimate D2E/DX2 ! ! A23 A(9,8,10) 118.8254 estimate D2E/DX2 ! ! A24 A(17,8,18) 163.2884 estimate D2E/DX2 ! ! A25 A(17,9,18) 138.7281 estimate D2E/DX2 ! ! A26 A(17,10,18) 138.7281 estimate D2E/DX2 ! ! A27 A(2,13,14) 118.2463 estimate D2E/DX2 ! ! A28 A(2,13,15) 118.2463 estimate D2E/DX2 ! ! A29 A(14,13,15) 123.4911 estimate D2E/DX2 ! ! A30 A(9,17,10) 41.4062 estimate D2E/DX2 ! ! A31 A(9,18,10) 39.5626 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0077 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9374 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.9504 estimate D2E/DX2 ! ! D4 D(16,1,2,13) 0.0208 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0321 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9097 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.9897 estimate D2E/DX2 ! ! D8 D(16,1,6,7) -0.048 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0077 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.9504 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9374 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -0.0208 estimate D2E/DX2 ! ! D13 D(1,2,13,14) -0.7439 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -179.3244 estimate D2E/DX2 ! ! D15 D(3,2,13,14) 179.3244 estimate D2E/DX2 ! ! D16 D(3,2,13,15) 0.7439 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0321 estimate D2E/DX2 ! ! D18 D(2,3,4,11) -179.9097 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 179.9897 estimate D2E/DX2 ! ! D20 D(12,3,4,11) 0.048 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0709 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -179.4252 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.8709 estimate D2E/DX2 ! ! D24 D(11,4,5,8) 0.5166 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0709 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.8709 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.4252 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.5166 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.2144 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 179.1329 estimate D2E/DX2 ! ! D31 D(4,5,8,17) 89.6736 estimate D2E/DX2 ! ! D32 D(4,5,8,18) -90.3264 estimate D2E/DX2 ! ! D33 D(6,5,8,9) -179.1329 estimate D2E/DX2 ! ! D34 D(6,5,8,10) -0.2144 estimate D2E/DX2 ! ! D35 D(6,5,8,17) -89.6736 estimate D2E/DX2 ! ! D36 D(6,5,8,18) 90.3264 estimate D2E/DX2 ! ! D37 D(8,9,17,18) 20.8904 estimate D2E/DX2 ! ! D38 D(18,9,17,10) 11.7365 estimate D2E/DX2 ! ! D39 D(10,9,18,8) 32.4777 estimate D2E/DX2 ! ! D40 D(17,9,18,10) -11.666 estimate D2E/DX2 ! ! D41 D(8,10,17,18) -20.8904 estimate D2E/DX2 ! ! D42 D(18,10,17,9) -11.7365 estimate D2E/DX2 ! ! D43 D(17,10,18,9) 11.666 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= 106 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 0.000000 0.000000 1.392309 3 6 0 1.181092 0.000000 2.129565 4 6 0 2.386001 0.000163 1.452727 5 6 0 2.418994 0.001001 0.050695 6 6 0 1.212184 0.000163 -0.663722 7 1 0 1.231485 -0.001316 -1.745807 8 6 0 3.692301 -0.011437 -0.655502 9 1 0 4.617564 -0.024816 -0.112505 10 1 0 3.721624 -0.024816 -1.727928 11 1 0 3.314152 -0.001316 2.009340 12 1 0 1.144503 -0.000809 3.208954 13 7 0 -1.279508 -0.001571 2.101945 14 8 0 -2.313860 0.011223 1.436937 15 8 0 -1.263094 0.011223 3.331518 16 1 0 -0.935017 -0.000809 -0.540520 17 17 0 3.971593 -2.458193 -0.810402 18 53 0 4.056680 2.540020 -0.857592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392309 0.000000 3 C 2.435164 1.392309 0.000000 4 C 2.793460 2.386766 1.381997 0.000000 5 C 2.419526 2.766128 2.419526 1.402421 0.000000 6 C 1.381997 2.386766 2.793460 2.420167 1.402421 7 H 2.136446 3.371102 3.875700 3.400519 2.153509 8 C 3.750053 4.222173 3.750053 2.480157 1.456083 9 H 4.619001 4.856643 4.103272 2.725885 2.204770 10 H 4.103272 4.856643 4.619001 3.449794 2.204770 11 H 3.875700 3.371102 2.136446 1.082258 2.153509 12 H 3.406945 2.147111 1.080009 2.150733 3.405720 13 N 2.460755 1.463122 2.460755 3.722559 4.229250 14 O 2.723759 2.314318 3.562941 4.699901 4.931702 15 O 3.562941 2.314318 2.723759 4.104373 4.931702 16 H 1.080009 2.147111 3.406945 3.873267 3.405720 17 Cl 4.740571 5.164126 4.740571 3.698563 3.033098 18 I 4.862491 5.288706 4.862491 3.818326 3.154935 6 7 8 9 10 6 C 0.000000 7 H 1.082258 0.000000 8 C 2.480157 2.691557 0.000000 9 H 3.449794 3.759489 1.072910 0.000000 10 H 2.725885 2.490314 1.072910 1.847241 0.000000 11 H 3.400519 4.294022 2.691557 2.490314 3.759489 12 H 3.873267 4.955524 4.628758 4.805707 5.569105 13 N 3.722559 4.594593 5.685287 6.299190 6.299190 14 O 4.104373 4.764398 6.360250 7.102585 6.815038 15 O 4.699901 5.657059 6.360250 6.815038 7.102585 16 H 2.150733 2.479204 4.628758 5.569105 4.805707 17 Cl 3.698563 3.797291 2.467512 2.612597 2.612597 18 I 3.818326 3.902440 2.585255 2.729126 2.729126 11 12 13 14 15 11 H 0.000000 12 H 2.479204 0.000000 13 N 4.594593 2.664826 0.000000 14 O 5.657059 3.885931 1.229749 0.000000 15 O 4.764398 2.410745 1.229749 2.166460 0.000000 16 H 4.955524 4.287535 2.664826 2.410745 3.885931 17 Cl 3.797291 5.494214 6.487743 7.117265 7.117265 18 I 3.902440 5.610115 6.610102 7.227964 7.227964 16 17 18 16 H 0.000000 17 Cl 5.494214 0.000000 18 I 5.610115 4.999160 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group CS[SG(C3ClIN),X(C4H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666793 -1.944625 1.217582 2 6 0 -0.669579 -2.619910 -0.000000 3 6 0 -0.666793 -1.944625 -1.217582 4 6 0 -0.660928 -0.562660 -1.210083 5 6 0 -0.657166 0.146190 -0.000000 6 6 0 -0.660928 -0.562660 1.210083 7 1 0 -0.660173 -0.020952 2.147011 8 6 0 -0.663597 1.602258 -0.000000 9 1 0 -0.674725 2.148096 -0.923620 10 1 0 -0.674725 2.148096 0.923620 11 1 0 -0.660173 -0.020952 -2.147011 12 1 0 -0.669894 -2.500134 -2.143768 13 7 0 -0.677186 -4.083012 -0.000000 14 8 0 -0.666793 -4.665068 1.083230 15 8 0 -0.666793 -4.665068 -1.083230 16 1 0 -0.669894 -2.500134 2.143768 17 17 0 -3.109015 1.931721 -0.000000 18 53 0 1.889557 2.008398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6359989 0.2398125 0.1910734 General basis read from cards: (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A' symmetry. There are 121 symmetry adapted cartesian basis functions of A" symmetry. There are 186 symmetry adapted basis functions of A' symmetry. There are 118 symmetry adapted basis functions of A" symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1168.7983547919 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.666793 -1.944625 1.217582 2 C 2 1.9255 1.100 -0.669579 -2.619910 0.000000 3 C 3 1.9255 1.100 -0.666793 -1.944625 -1.217582 4 C 4 1.9255 1.100 -0.660928 -0.562660 -1.210083 5 C 5 1.9255 1.100 -0.657166 0.146190 0.000000 6 C 6 1.9255 1.100 -0.660928 -0.562660 1.210083 7 H 7 1.4430 1.100 -0.660173 -0.020952 2.147011 8 C 8 1.9255 1.100 -0.663597 1.602258 -0.000000 9 H 9 1.4430 1.100 -0.674725 2.148096 -0.923620 10 H 10 1.4430 1.100 -0.674725 2.148096 0.923620 11 H 11 1.4430 1.100 -0.660173 -0.020952 -2.147011 12 H 12 1.4430 1.100 -0.669894 -2.500134 -2.143768 13 N 13 1.8300 1.100 -0.677186 -4.083012 0.000000 14 O 14 1.7500 1.100 -0.666793 -4.665068 1.083230 15 O 15 1.7500 1.100 -0.666793 -4.665068 -1.083230 16 H 16 1.4430 1.100 -0.669894 -2.500134 2.143768 17 Cl 17 1.9735 1.100 -3.109015 1.931721 -0.000000 18 I 18 2.2500 1.100 1.889557 2.008398 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.74D-04 NBF= 186 118 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 186 118 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Initial guess 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') (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') The electronic state of the initial guess is 1-A'. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10156800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1101 100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1016 368. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -7855.51591833 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0004 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.24872-165.65146-165.65044-165.65043 Alpha occ. eigenvalues -- -101.45975 -35.74496 -31.23604 -31.23312 -31.23311 Alpha occ. eigenvalues -- -22.88712 -22.88642 -22.88641 -22.88438 -22.88438 Alpha occ. eigenvalues -- -19.15523 -19.15520 -14.55459 -10.23782 -10.23580 Alpha occ. eigenvalues -- -10.21255 -10.19983 -10.19982 -10.19308 -10.19307 Alpha occ. eigenvalues -- -9.37383 -7.13390 -7.13110 -7.13107 -6.29395 Alpha occ. eigenvalues -- -4.70137 -4.69417 -4.69415 -1.96758 -1.96543 Alpha occ. eigenvalues -- -1.96542 -1.95926 -1.95925 -1.23643 -1.06072 Alpha occ. eigenvalues -- -0.89819 -0.83085 -0.77577 -0.75653 -0.71631 Alpha occ. eigenvalues -- -0.66556 -0.63749 -0.59785 -0.58162 -0.56723 Alpha occ. eigenvalues -- -0.54257 -0.52634 -0.50053 -0.49443 -0.46250 Alpha occ. eigenvalues -- -0.44988 -0.42994 -0.40385 -0.40028 -0.36802 Alpha occ. eigenvalues -- -0.33841 -0.32235 -0.32217 -0.30210 -0.28117 Alpha occ. eigenvalues -- -0.27116 -0.25780 -0.25439 -0.23868 -0.23462 Alpha occ. eigenvalues -- -0.23303 Alpha virt. eigenvalues -- -0.10840 -0.06183 -0.02785 0.02085 0.05262 Alpha virt. eigenvalues -- 0.07766 0.07859 0.11844 0.12666 0.14296 Alpha virt. eigenvalues -- 0.14499 0.15814 0.19417 0.19694 0.21438 Alpha virt. eigenvalues -- 0.22477 0.24342 0.24948 0.25959 0.27552 Alpha virt. eigenvalues -- 0.28203 0.28914 0.30086 0.31035 0.31087 Alpha virt. eigenvalues -- 0.32214 0.36811 0.36965 0.37150 0.38532 Alpha virt. eigenvalues -- 0.39529 0.39961 0.40797 0.41762 0.43700 Alpha virt. eigenvalues -- 0.43757 0.44963 0.45687 0.47307 0.47409 Alpha virt. eigenvalues -- 0.47761 0.50937 0.52327 0.53590 0.54668 Alpha virt. eigenvalues -- 0.58743 0.59068 0.59574 0.60466 0.62078 Alpha virt. eigenvalues -- 0.62104 0.62778 0.64253 0.66206 0.67213 Alpha virt. eigenvalues -- 0.69945 0.70647 0.72971 0.74622 0.76370 Alpha virt. eigenvalues -- 0.78525 0.78564 0.79839 0.81550 0.81825 Alpha virt. eigenvalues -- 0.82020 0.85256 0.85462 0.86750 0.90459 Alpha virt. eigenvalues -- 0.92334 0.93621 0.94847 0.96620 0.98045 Alpha virt. eigenvalues -- 0.98433 0.99117 1.01898 1.03206 1.05029 Alpha virt. eigenvalues -- 1.05280 1.06067 1.06444 1.08357 1.12906 Alpha virt. eigenvalues -- 1.16160 1.18963 1.21110 1.22845 1.24320 Alpha virt. eigenvalues -- 1.31989 1.32232 1.33500 1.37934 1.38906 Alpha virt. eigenvalues -- 1.40982 1.42626 1.45971 1.51185 1.52205 Alpha virt. eigenvalues -- 1.52689 1.53428 1.55321 1.55553 1.56299 Alpha virt. eigenvalues -- 1.62160 1.63412 1.67783 1.69076 1.69183 Alpha virt. eigenvalues -- 1.70835 1.76284 1.78235 1.82358 1.83301 Alpha virt. eigenvalues -- 1.83465 1.88331 1.89837 1.90436 1.91334 Alpha virt. eigenvalues -- 1.93394 1.94964 1.95575 2.00626 2.06225 Alpha virt. eigenvalues -- 2.07614 2.07931 2.11873 2.17956 2.19600 Alpha virt. eigenvalues -- 2.20272 2.20892 2.22353 2.26336 2.30195 Alpha virt. eigenvalues -- 2.31176 2.35137 2.35356 2.37756 2.39073 Alpha virt. eigenvalues -- 2.47838 2.53386 2.55507 2.60754 2.60926 Alpha virt. eigenvalues -- 2.62103 2.63576 2.64144 2.67833 2.67973 Alpha virt. eigenvalues -- 2.68487 2.70292 2.71342 2.77114 2.78560 Alpha virt. eigenvalues -- 2.78613 2.81566 2.84274 2.86631 2.88644 Alpha virt. eigenvalues -- 2.89435 2.92930 2.99521 3.04993 3.05193 Alpha virt. eigenvalues -- 3.10083 3.16119 3.19320 3.25139 3.28364 Alpha virt. eigenvalues -- 3.31498 3.35380 3.37331 3.46436 3.46909 Alpha virt. eigenvalues -- 3.56871 3.60494 3.63486 3.70986 3.71421 Alpha virt. eigenvalues -- 3.75461 3.76967 3.96856 4.01982 4.02356 Alpha virt. eigenvalues -- 4.05883 4.07834 4.11819 4.12912 4.22874 Alpha virt. eigenvalues -- 4.26769 4.32278 4.41633 4.61413 4.80867 Alpha virt. eigenvalues -- 4.81824 4.82664 4.91282 4.96475 5.56904 Alpha virt. eigenvalues -- 6.01029 6.03408 6.03961 6.11211 9.51873 Alpha virt. eigenvalues -- 23.47618 23.85196 23.89348 23.91364 24.02320 Alpha virt. eigenvalues -- 24.11464 24.17555 25.54012 25.54051 25.84024 Alpha virt. eigenvalues -- 27.72549 28.38505 28.38812 28.43502 28.59423 Alpha virt. eigenvalues -- 28.59456 28.60880 28.62022 28.69577 35.35514 Alpha virt. eigenvalues -- 49.81221 49.94390 127.93433 127.93708 127.97976 Alpha virt. eigenvalues -- 151.55004 215.460111901.68649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899550 0.407404 -0.057923 -0.042187 -0.042777 0.514497 2 C 0.407404 5.332800 0.407404 -0.043912 -0.065000 -0.043912 3 C -0.057923 0.407404 4.899550 0.514497 -0.042777 -0.042187 4 C -0.042187 -0.043912 0.514497 4.838680 0.492440 -0.040382 5 C -0.042777 -0.065000 -0.042777 0.492440 5.086421 0.492440 6 C 0.514497 -0.043912 -0.042187 -0.040382 0.492440 4.838680 7 H -0.033974 0.009197 -0.000743 0.006757 -0.045230 0.420386 8 C 0.005103 -0.000633 0.005103 -0.062029 0.332316 -0.062029 9 H -0.000085 -0.000031 0.000416 -0.000680 -0.037594 0.005046 10 H 0.000416 -0.000031 -0.000085 0.005046 -0.037594 -0.000680 11 H -0.000743 0.009197 -0.033974 0.420386 -0.045230 0.006757 12 H 0.005970 -0.049672 0.412030 -0.026755 0.008157 -0.001187 13 N -0.039833 0.226720 -0.039833 0.004160 -0.000404 0.004160 14 O 0.020275 -0.140739 0.008074 -0.000208 0.000108 0.000815 15 O 0.008074 -0.140739 0.020275 0.000815 0.000108 -0.000208 16 H 0.412030 -0.049672 0.005970 -0.001187 0.008157 -0.026755 17 Cl -0.001365 0.000168 -0.001365 -0.010469 -0.039038 -0.010469 18 I -0.002316 0.000713 -0.002316 -0.017131 -0.043280 -0.017131 7 8 9 10 11 12 1 C -0.033974 0.005103 -0.000085 0.000416 -0.000743 0.005970 2 C 0.009197 -0.000633 -0.000031 -0.000031 0.009197 -0.049672 3 C -0.000743 0.005103 0.000416 -0.000085 -0.033974 0.412030 4 C 0.006757 -0.062029 -0.000680 0.005046 0.420386 -0.026755 5 C -0.045230 0.332316 -0.037594 -0.037594 -0.045230 0.008157 6 C 0.420386 -0.062029 0.005046 -0.000680 0.006757 -0.001187 7 H 0.533682 -0.006928 0.000083 0.001513 -0.000250 0.000051 8 C -0.006928 5.088656 0.434617 0.434617 -0.006928 -0.000201 9 H 0.000083 0.434617 0.471868 -0.012843 0.001513 0.000003 10 H 0.001513 0.434617 -0.012843 0.471868 0.000083 0.000010 11 H -0.000250 -0.006928 0.001513 0.000083 0.533682 -0.008022 12 H 0.000051 -0.000201 0.000003 0.000010 -0.008022 0.505844 13 N -0.000133 0.000002 -0.000000 -0.000000 -0.000133 -0.009400 14 O -0.000079 0.000000 0.000000 0.000000 0.000002 0.000800 15 O 0.000002 0.000000 0.000000 0.000000 -0.000079 0.023263 16 H -0.008022 -0.000201 0.000010 0.000003 0.000051 -0.000308 17 Cl 0.001544 0.036532 -0.041550 -0.041550 0.001544 0.000015 18 I 0.001643 0.093983 -0.049608 -0.049608 0.001643 0.000027 13 14 15 16 17 18 1 C -0.039833 0.020275 0.008074 0.412030 -0.001365 -0.002316 2 C 0.226720 -0.140739 -0.140739 -0.049672 0.000168 0.000713 3 C -0.039833 0.008074 0.020275 0.005970 -0.001365 -0.002316 4 C 0.004160 -0.000208 0.000815 -0.001187 -0.010469 -0.017131 5 C -0.000404 0.000108 0.000108 0.008157 -0.039038 -0.043280 6 C 0.004160 0.000815 -0.000208 -0.026755 -0.010469 -0.017131 7 H -0.000133 -0.000079 0.000002 -0.008022 0.001544 0.001643 8 C 0.000002 0.000000 0.000000 -0.000201 0.036532 0.093983 9 H -0.000000 0.000000 0.000000 0.000010 -0.041550 -0.049608 10 H -0.000000 0.000000 0.000000 0.000003 -0.041550 -0.049608 11 H -0.000133 0.000002 -0.000079 0.000051 0.001544 0.001643 12 H -0.009400 0.000800 0.023263 -0.000308 0.000015 0.000027 13 N 6.046021 0.321603 0.321603 -0.009400 0.000001 0.000003 14 O 0.321603 8.187023 -0.118813 0.023263 -0.000000 -0.000001 15 O 0.321603 -0.118813 8.187023 0.000800 -0.000000 -0.000001 16 H -0.009400 0.023263 0.000800 0.505844 0.000015 0.000027 17 Cl 0.000001 -0.000000 -0.000000 0.000015 17.805336 0.019052 18 I 0.000003 -0.000001 -0.000001 0.000027 0.019052 53.541557 Mulliken charges: 1 1 C -0.052116 2 C 0.140736 3 C -0.052116 4 C -0.037842 5 C -0.021223 6 C -0.037842 7 H 0.120501 8 C -0.291979 9 H 0.228835 10 H 0.228835 11 H 0.120501 12 H 0.139375 13 N 0.174865 14 O -0.302124 15 O -0.302124 16 H 0.139375 17 Cl -0.718400 18 I -0.477258 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087259 2 C 0.140736 3 C 0.087259 4 C 0.082659 5 C -0.021223 6 C 0.082659 8 C 0.165691 13 N 0.174865 14 O -0.302124 15 O -0.302124 17 Cl -0.718400 18 I -0.477258 Electronic spatial extent (au): = 5046.9889 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2849 Y= -3.9092 Z= 0.0000 Tot= 6.5736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.9459 YY= -155.7956 ZZ= -98.8936 XY= 6.4623 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0675 YY= -20.9172 ZZ= 35.9848 XY= 6.4623 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 184.3796 YYY= 178.7635 ZZZ= -0.0000 XYY= 67.2064 XXY= -75.3057 XXZ= 0.0000 XZZ= 22.7826 YZZ= 21.0914 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2225.2151 YYYY= -4905.3798 ZZZZ= -424.2420 XXXY= -85.2221 XXXZ= -0.0000 YYYX= -373.9896 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1117.9179 XXZZ= -395.7805 YYZZ= -770.9865 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -103.8495 N-N= 1.168798354792D+03 E-N=-2.099076538566D+04 KE= 7.852066515440D+03 Symmetry A' KE= 6.459493111327D+03 Symmetry A" KE= 1.392573404112D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299950 -0.000197170 -0.000995422 2 6 -0.001309321 -0.000709580 0.000726171 3 6 0.000156063 -0.000197170 0.001629840 4 6 0.000881051 -0.000924221 0.000182062 5 6 -0.003354777 -0.002921935 0.001860614 6 6 0.000312091 -0.000924221 -0.000843798 7 1 -0.000077554 0.000060523 -0.000581205 8 6 0.003985771 0.012836050 -0.002210574 9 1 -0.000534900 -0.005882388 -0.000276541 10 1 -0.000048651 -0.005882388 0.000600188 11 1 0.000451969 0.000060523 0.000373549 12 1 -0.000431413 -0.000071068 0.000276175 13 7 -0.003648769 0.003889171 0.002023667 14 8 0.001880031 -0.001372598 0.000799148 15 8 0.000317600 -0.001372598 -0.002017990 16 1 -0.000462720 -0.000071068 0.000219726 17 17 0.000883298 -0.009164072 -0.000489892 18 53 0.002300180 0.012844211 -0.001275718 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844211 RMS 0.003313843 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007489832 RMS 0.001751557 Search for a saddle point. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00857 0.00861 0.01347 0.01717 0.01814 Eigenvalues --- 0.02022 0.02040 0.02090 0.02172 0.02191 Eigenvalues --- 0.02223 0.02235 0.02268 0.02271 0.02750 Eigenvalues --- 0.03466 0.04187 0.07815 0.12405 0.15580 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19286 Eigenvalues --- 0.22000 0.22980 0.24000 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.31567 0.32601 0.35723 Eigenvalues --- 0.35723 0.35993 0.35993 0.36576 0.37459 Eigenvalues --- 0.41960 0.42861 0.45999 0.46203 0.47490 Eigenvalues --- 0.48739 0.91191 0.91191 Eigenvectors required to have negative eigenvalues: D16 D14 D15 D13 D36 1 0.50000 0.50000 0.50000 0.50000 -0.00000 D35 D34 D33 D32 D31 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=8.567982876D-03 Lambda=-4.77076871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05363945 RMS(Int)= 0.01560743 Iteration 2 RMS(Cart)= 0.02013113 RMS(Int)= 0.00168752 Iteration 3 RMS(Cart)= 0.00095625 RMS(Int)= 0.00136340 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00136340 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136340 ClnCor: largest displacement from symmetrization is 7.60D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63108 0.00184 0.00000 0.00387 0.00386 2.63494 R2 2.61160 0.00275 0.00000 0.00558 0.00558 2.61717 R3 2.04092 0.00029 0.00000 0.00080 0.00080 2.04172 R4 2.63108 0.00184 0.00000 0.00387 0.00386 2.63494 R5 2.76490 0.00166 0.00000 0.00448 0.00448 2.76937 R6 2.61160 0.00275 0.00000 0.00558 0.00558 2.61717 R7 2.04092 0.00029 0.00000 0.00080 0.00080 2.04172 R8 2.65019 0.00217 0.00000 0.00477 0.00478 2.65497 R9 2.04517 0.00058 0.00000 0.00160 0.00160 2.04677 R10 2.65019 0.00217 0.00000 0.00477 0.00478 2.65497 R11 2.75160 0.00749 0.00000 0.01974 0.01974 2.77134 R12 2.04517 0.00058 0.00000 0.00160 0.00160 2.04677 R13 2.02751 -0.00131 0.00000 0.00015 0.00048 2.02798 R14 2.02751 -0.00147 0.00000 0.00012 0.00057 2.02808 R15 4.66292 0.00479 0.00000 0.13422 0.13426 4.79718 R16 4.88542 0.00427 0.00000 0.06833 0.06841 4.95383 R17 4.93709 0.00213 0.00000 0.00790 0.00775 4.94484 R18 5.15730 0.00448 0.00000 0.16920 0.16914 5.32644 R19 4.93709 0.00210 0.00000 0.00785 0.00773 4.94482 R20 5.15730 0.00451 0.00000 0.16926 0.16917 5.32647 R21 2.32389 -0.00203 0.00000 -0.00221 -0.00221 2.32168 R22 2.32389 -0.00203 0.00000 -0.00221 -0.00221 2.32168 A1 2.07175 0.00037 0.00000 0.00145 0.00144 2.07319 A2 2.09495 -0.00061 0.00000 -0.00334 -0.00333 2.09162 A3 2.11649 0.00025 0.00000 0.00189 0.00189 2.11838 A4 2.12883 -0.00072 0.00000 -0.00303 -0.00305 2.12578 A5 2.07718 0.00036 0.00000 0.00151 0.00152 2.07869 A6 2.07718 0.00036 0.00000 0.00151 0.00152 2.07869 A7 2.07175 0.00037 0.00000 0.00145 0.00144 2.07319 A8 2.09495 -0.00061 0.00000 -0.00334 -0.00333 2.09162 A9 2.11649 0.00025 0.00000 0.00189 0.00189 2.11838 A10 2.10613 0.00052 0.00000 0.00222 0.00222 2.10835 A11 2.08959 -0.00035 0.00000 -0.00165 -0.00166 2.08793 A12 2.08747 -0.00017 0.00000 -0.00056 -0.00057 2.08690 A13 2.08178 -0.00106 0.00000 -0.00431 -0.00436 2.07741 A14 2.10068 0.00053 0.00000 0.00205 0.00197 2.10265 A15 2.10068 0.00053 0.00000 0.00205 0.00197 2.10265 A16 2.10613 0.00052 0.00000 0.00222 0.00222 2.10835 A17 2.08959 -0.00035 0.00000 -0.00165 -0.00166 2.08793 A18 2.08747 -0.00017 0.00000 -0.00056 -0.00057 2.08690 A19 2.10457 0.00062 0.00000 -0.00141 -0.00482 2.09975 A20 2.10457 0.00061 0.00000 -0.00141 -0.00481 2.09976 A21 1.70913 -0.00374 0.00000 -0.01899 -0.01953 1.68961 A22 1.72413 0.00422 0.00000 0.02826 0.02789 1.75203 A23 2.07390 -0.00133 0.00000 0.00021 -0.00420 2.06970 A24 2.84992 -0.00047 0.00000 -0.00928 -0.00837 2.84155 A25 2.42126 0.00137 0.00000 0.01560 0.01584 2.43710 A26 2.42126 0.00137 0.00000 0.01560 0.01583 2.43709 A27 2.06379 -0.00024 0.00000 0.00057 -0.00598 2.05781 A28 2.06379 -0.00024 0.00000 0.00057 -0.00598 2.05781 A29 2.15533 0.00054 0.00000 0.00363 -0.00304 2.15229 A30 0.72268 -0.00114 0.00000 -0.00111 -0.00193 0.72075 A31 0.69050 -0.00140 0.00000 -0.02351 -0.02348 0.66702 D1 -0.00013 -0.00016 0.00000 -0.00675 -0.00675 -0.00688 D2 -3.14050 -0.00007 0.00000 -0.00228 -0.00228 3.14041 D3 3.14073 -0.00015 0.00000 -0.00633 -0.00633 3.13440 D4 0.00036 -0.00005 0.00000 -0.00186 -0.00186 -0.00150 D5 -0.00056 -0.00005 0.00000 -0.00267 -0.00267 -0.00323 D6 3.14002 0.00002 0.00000 0.00028 0.00028 3.14030 D7 -3.14141 -0.00007 0.00000 -0.00309 -0.00309 3.13868 D8 -0.00084 0.00000 0.00000 -0.00014 -0.00014 -0.00098 D9 0.00013 0.00016 0.00000 0.00675 0.00675 0.00688 D10 -3.14073 0.00015 0.00000 0.00633 0.00633 -3.13440 D11 3.14050 0.00007 0.00000 0.00228 0.00228 -3.14041 D12 -0.00036 0.00005 0.00000 0.00186 0.00186 0.00150 D13 -0.01298 0.00134 0.00000 -0.09698 -0.09755 -0.11053 D14 -3.12980 -0.00143 0.00000 -0.30350 -0.30294 2.85044 D15 3.12980 0.00143 0.00000 -0.09264 -0.09320 3.03660 D16 0.01298 -0.00134 0.00000 -0.29916 -0.29859 -0.28561 D17 0.00056 0.00005 0.00000 0.00267 0.00267 0.00323 D18 -3.14002 -0.00002 0.00000 -0.00028 -0.00028 -3.14030 D19 3.14141 0.00007 0.00000 0.00309 0.00309 -3.13868 D20 0.00084 -0.00000 0.00000 0.00014 0.00014 0.00098 D21 -0.00124 -0.00026 0.00000 -0.01175 -0.01173 -0.01296 D22 -3.13156 0.00021 0.00000 0.01004 0.01002 -3.12154 D23 3.13934 -0.00019 0.00000 -0.00880 -0.00878 3.13056 D24 0.00902 0.00028 0.00000 0.01298 0.01297 0.02198 D25 0.00124 0.00026 0.00000 0.01175 0.01173 0.01296 D26 -3.13934 0.00019 0.00000 0.00880 0.00878 -3.13056 D27 3.13156 -0.00021 0.00000 -0.01004 -0.01002 3.12154 D28 -0.00902 -0.00028 0.00000 -0.01298 -0.01297 -0.02198 D29 0.00374 0.00297 0.00000 0.07055 0.07020 0.07394 D30 3.12646 -0.00347 0.00000 -0.09263 -0.09231 3.03415 D31 1.56510 -0.00026 0.00000 -0.01103 -0.01104 1.55406 D32 -1.57649 -0.00023 0.00000 -0.01102 -0.01105 -1.58754 D33 -3.12646 0.00346 0.00000 0.09262 0.09230 -3.03416 D34 -0.00374 -0.00298 0.00000 -0.07057 -0.07021 -0.07395 D35 -1.56510 0.00023 0.00000 0.01103 0.01106 -1.55404 D36 1.57649 0.00027 0.00000 0.01104 0.01105 1.58754 D37 0.36461 0.00106 0.00000 0.01321 0.01271 0.37732 D38 0.20484 -0.00062 0.00000 -0.02230 -0.02282 0.18201 D39 0.56684 0.00061 0.00000 0.00438 0.00394 0.57079 D40 -0.20361 0.00062 0.00000 0.02299 0.02338 -0.18023 D41 -0.36461 -0.00110 0.00000 -0.01322 -0.01268 -0.37729 D42 -0.20484 0.00062 0.00000 0.02230 0.02283 -0.18201 D43 0.20361 -0.00062 0.00000 -0.02299 -0.02338 0.18023 Item Value Threshold Converged? Maximum Force 0.007490 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.551004 0.001800 NO RMS Displacement 0.070276 0.001200 NO Predicted change in Energy=-2.085733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005928 0.006853 0.006085 2 6 0 -0.006531 0.022218 1.400351 3 6 0 1.178212 0.034598 2.135502 4 6 0 2.384842 0.039814 1.455723 5 6 0 2.419289 0.036693 0.051197 6 6 0 1.208109 0.012243 -0.660374 7 1 0 1.224556 -0.000743 -1.743277 8 6 0 3.700971 0.016917 -0.661271 9 1 0 4.622135 -0.063774 -0.116639 10 1 0 3.725352 -0.084799 -1.729374 11 1 0 3.313455 0.048201 2.013151 12 1 0 1.140872 0.039622 3.215275 13 7 0 -1.287284 0.018149 2.112614 14 8 0 -2.315266 0.121026 1.447726 15 8 0 -1.281463 -0.280356 3.304363 16 1 0 -0.942819 -0.009200 -0.531788 17 17 0 3.948166 -2.507413 -0.765873 18 53 0 4.130025 2.588665 -0.933378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394351 0.000000 3 C 2.436672 1.394351 0.000000 4 C 2.796125 2.392079 1.384949 0.000000 5 C 2.425820 2.775793 2.425820 1.404951 0.000000 6 C 1.384949 2.392079 2.796125 2.421431 1.404951 7 H 2.138789 3.376167 3.879217 3.403162 2.156137 8 C 3.766505 4.242156 3.766505 2.492866 1.466530 9 H 4.630229 4.871674 4.116117 2.736518 2.211514 10 H 4.116147 4.871713 4.630274 3.457938 2.211560 11 H 3.879217 3.376167 2.138789 1.083105 2.156137 12 H 3.408097 2.147274 1.080431 2.154875 3.412587 13 N 2.465656 1.465490 2.465656 3.730480 4.241280 14 O 2.724776 2.311334 3.561585 4.700816 4.936943 15 O 3.547974 2.311334 2.741429 4.118468 4.937527 16 H 1.080431 2.147274 3.408097 3.876330 3.412587 17 Cl 4.748927 5.170222 4.748941 3.723955 3.078563 18 I 4.965325 5.398523 4.965329 3.905139 3.226232 6 7 8 9 10 6 C 0.000000 7 H 1.083105 0.000000 8 C 2.492866 2.702532 0.000000 9 H 3.457889 3.767422 1.073163 0.000000 10 H 2.736546 2.502247 1.073212 1.845420 0.000000 11 H 3.403162 4.298447 2.702532 2.502236 3.767471 12 H 3.876330 4.959423 4.645668 4.819910 5.580732 13 N 3.730480 4.601911 5.707637 6.316448 6.316485 14 O 4.107322 4.767354 6.376034 7.113995 6.828279 15 O 4.690707 5.642428 6.374894 6.826612 7.102461 16 H 2.154875 2.483001 4.645668 5.580685 4.819932 17 Cl 3.723937 3.828415 2.538561 2.616698 2.616685 18 I 3.905135 3.975264 2.621454 2.818630 2.818649 11 12 13 14 15 11 H 0.000000 12 H 2.483001 0.000000 13 N 4.601911 2.666883 0.000000 14 O 5.657517 3.882750 1.228579 0.000000 15 O 4.784187 2.445001 1.228579 2.162627 0.000000 16 H 4.959423 4.287731 2.666883 2.412270 3.860604 17 Cl 3.828446 5.497075 6.486454 7.144179 6.991111 18 I 3.975271 5.713492 6.725538 7.300731 7.448083 16 17 18 16 H 0.000000 17 Cl 5.497054 0.000000 18 I 5.713487 5.102073 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] Deg. of freedom 48 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C3Cl1I1N1),X(C4H6O2)] New FWG=C01 [X(C7H6Cl1I1N1O2)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086851 -0.099320 1.214354 2 6 0 -2.721969 -0.318223 -0.007498 3 6 0 -2.086325 -0.063208 -1.222050 4 6 0 -0.785824 0.412774 -1.207093 5 6 0 -0.114070 0.632396 0.007156 6 6 0 -0.786348 0.376888 1.214072 7 1 0 -0.280362 0.552940 2.155402 8 6 0 1.254123 1.160310 0.015276 9 1 0 1.729353 1.447202 -0.903162 10 1 0 1.728980 1.419875 0.942056 11 1 0 -0.279433 0.616644 -2.142573 12 1 0 -2.610724 -0.237941 -2.150385 13 7 0 -4.097591 -0.823461 -0.015284 14 8 0 -4.597263 -1.147279 1.059368 15 8 0 -4.743535 -0.716441 -1.054855 16 1 0 -2.611651 -0.301485 2.136875 17 17 0 0.627359 3.620012 0.051625 18 53 0 2.623242 -1.074965 -0.017552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6336811 0.2312423 0.1851817 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1156.1764551050 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.086851 -0.099320 1.214354 2 C 2 1.9255 1.100 -2.721969 -0.318223 -0.007498 3 C 3 1.9255 1.100 -2.086325 -0.063208 -1.222050 4 C 4 1.9255 1.100 -0.785824 0.412774 -1.207093 5 C 5 1.9255 1.100 -0.114070 0.632396 0.007156 6 C 6 1.9255 1.100 -0.786348 0.376888 1.214072 7 H 7 1.4430 1.100 -0.280362 0.552940 2.155402 8 C 8 1.9255 1.100 1.254123 1.160310 0.015276 9 H 9 1.4430 1.100 1.729353 1.447202 -0.903162 10 H 10 1.4430 1.100 1.728980 1.419875 0.942056 11 H 11 1.4430 1.100 -0.279433 0.616644 -2.142573 12 H 12 1.4430 1.100 -2.610724 -0.237941 -2.150385 13 N 13 1.8300 1.100 -4.097591 -0.823461 -0.015284 14 O 14 1.7500 1.100 -4.597263 -1.147279 1.059368 15 O 15 1.7500 1.100 -4.743535 -0.716441 -1.054855 16 H 16 1.4430 1.100 -2.611651 -0.301485 2.136875 17 Cl 17 1.9735 1.100 0.627359 3.620012 0.051625 18 I 18 2.2500 1.100 2.623242 -1.074965 -0.017552 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.822741 -0.008710 -0.007515 0.568300 Ang= -69.28 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10101675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 841 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 781 503. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -7855.51699534 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339628 0.001952940 0.000199741 2 6 0.002892112 0.006173257 0.000125405 3 6 -0.000405975 0.000483691 -0.000209548 4 6 0.000513412 -0.000065557 -0.000297608 5 6 0.000508984 -0.003352782 -0.000270955 6 6 0.000735539 -0.000209998 -0.000006568 7 1 -0.000170862 -0.000260233 -0.000013013 8 6 -0.002964023 0.012759990 0.001428282 9 1 -0.000292282 -0.002084811 -0.000002217 10 1 -0.000148400 -0.002078601 0.000331937 11 1 -0.000071490 0.000142020 0.000125369 12 1 -0.000019795 -0.000065014 0.000215247 13 7 -0.003863379 -0.027457497 -0.004692036 14 8 0.000431137 0.009496902 0.001166218 15 8 0.001584733 0.010152251 0.002731565 16 1 -0.000017416 0.000141446 -0.000009845 17 17 0.000707608 -0.008468183 -0.000274951 18 53 0.000919726 0.002740177 -0.000547022 ------------------------------------------------------------------- Cartesian Forces: Max 0.027457497 RMS 0.004949236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010912432 RMS 0.002275699 Search for a saddle point. Step number 2 out of a maximum of 106 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 --- -0.01857 0.01347 0.01682 0.01768 0.01816 Eigenvalues --- 0.02039 0.02090 0.02172 0.02191 0.02220 Eigenvalues --- 0.02235 0.02267 0.02271 0.02717 0.03160 Eigenvalues --- 0.03980 0.05710 0.07808 0.12381 0.15516 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.19223 Eigenvalues --- 0.22000 0.22979 0.24009 0.24992 0.24998 Eigenvalues --- 0.25000 0.25003 0.31544 0.32580 0.35723 Eigenvalues --- 0.35723 0.35993 0.35993 0.36576 0.37496 Eigenvalues --- 0.41959 0.42861 0.45999 0.46209 0.47490 Eigenvalues --- 0.48741 0.91191 0.91191 Eigenvectors required to have negative eigenvalues: D15 D13 R18 R20 R15 1 0.60585 0.60544 -0.21320 -0.21304 -0.19719 D16 D14 D30 D33 D34 1 0.18402 0.18362 0.13024 -0.12992 0.10703 RFO step: Lambda0=4.837719482D-03 Lambda=-6.94889620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05732266 RMS(Int)= 0.02207785 Iteration 2 RMS(Cart)= 0.03038513 RMS(Int)= 0.00172290 Iteration 3 RMS(Cart)= 0.00169171 RMS(Int)= 0.00018512 Iteration 4 RMS(Cart)= 0.00000432 RMS(Int)= 0.00018510 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00044 0.00000 -0.00015 -0.00015 2.63479 R2 2.61717 -0.00016 0.00000 -0.00006 -0.00006 2.61711 R3 2.04172 0.00002 0.00000 0.00000 0.00000 2.04172 R4 2.63494 -0.00040 0.00000 -0.00014 -0.00014 2.63480 R5 2.76937 0.00125 0.00000 0.00049 0.00049 2.76986 R6 2.61717 -0.00030 0.00000 -0.00011 -0.00011 2.61707 R7 2.04172 0.00022 0.00000 0.00008 0.00008 2.04180 R8 2.65497 -0.00043 0.00000 -0.00016 -0.00016 2.65481 R9 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R10 2.65497 -0.00040 0.00000 -0.00015 -0.00015 2.65482 R11 2.77134 -0.00205 0.00000 -0.00088 -0.00088 2.77046 R12 2.04677 0.00001 0.00000 -0.00000 -0.00000 2.04677 R13 2.02798 -0.00044 0.00000 -0.00077 -0.00075 2.02723 R14 2.02808 -0.00059 0.00000 -0.00090 -0.00088 2.02720 R15 4.79718 0.00480 0.00000 -0.01018 -0.01017 4.78701 R16 4.95383 -0.00022 0.00000 -0.00767 -0.00768 4.94615 R17 4.94484 0.00186 0.00000 0.01498 0.01497 4.95981 R18 5.32644 0.00154 0.00000 -0.03171 -0.03171 5.29473 R19 4.94482 0.00185 0.00000 0.01494 0.01493 4.95975 R20 5.32647 0.00156 0.00000 -0.03163 -0.03163 5.29485 R21 2.32168 -0.00020 0.00000 -0.00003 -0.00003 2.32165 R22 2.32168 0.00019 0.00000 0.00004 0.00004 2.32171 A1 2.07319 -0.00040 0.00000 -0.00024 -0.00024 2.07295 A2 2.09162 0.00020 0.00000 0.00015 0.00015 2.09177 A3 2.11838 0.00020 0.00000 0.00009 0.00009 2.11847 A4 2.12578 0.00057 0.00000 0.00036 0.00036 2.12615 A5 2.07869 0.00013 0.00000 0.00005 0.00006 2.07875 A6 2.07869 -0.00070 0.00000 -0.00041 -0.00041 2.07828 A7 2.07319 -0.00013 0.00000 -0.00008 -0.00008 2.07311 A8 2.09162 0.00005 0.00000 0.00006 0.00006 2.09168 A9 2.11838 0.00008 0.00000 0.00002 0.00002 2.11840 A10 2.10835 -0.00043 0.00000 -0.00028 -0.00028 2.10807 A11 2.08793 0.00007 0.00000 0.00003 0.00003 2.08796 A12 2.08690 0.00036 0.00000 0.00025 0.00025 2.08716 A13 2.07741 0.00061 0.00000 0.00043 0.00042 2.07784 A14 2.10265 -0.00029 0.00000 -0.00011 -0.00012 2.10253 A15 2.10265 -0.00031 0.00000 -0.00013 -0.00013 2.10251 A16 2.10835 -0.00021 0.00000 -0.00014 -0.00014 2.10821 A17 2.08793 -0.00007 0.00000 -0.00006 -0.00006 2.08786 A18 2.08690 0.00028 0.00000 0.00021 0.00021 2.08711 A19 2.09975 0.00007 0.00000 0.00246 0.00236 2.10211 A20 2.09976 0.00004 0.00000 0.00243 0.00234 2.10209 A21 1.68961 -0.00119 0.00000 -0.00022 -0.00025 1.68935 A22 1.75203 0.00145 0.00000 0.00003 0.00001 1.75204 A23 2.06970 -0.00076 0.00000 -0.00034 -0.00052 2.06918 A24 2.84155 -0.00025 0.00000 0.00019 0.00024 2.84179 A25 2.43710 0.00065 0.00000 -0.00090 -0.00088 2.43622 A26 2.43709 0.00064 0.00000 -0.00092 -0.00090 2.43619 A27 2.05781 0.00175 0.00000 0.00489 0.00386 2.06167 A28 2.05781 0.00063 0.00000 0.00426 0.00323 2.06103 A29 2.15229 0.00111 0.00000 0.00461 0.00357 2.15585 A30 0.72075 -0.00064 0.00000 -0.00267 -0.00269 0.71806 A31 0.66702 -0.00053 0.00000 0.00376 0.00376 0.67077 D1 -0.00688 0.00061 0.00000 0.00245 0.00245 -0.00443 D2 3.14041 0.00038 0.00000 0.00082 0.00082 3.14123 D3 3.13440 0.00023 0.00000 0.00202 0.00202 3.13642 D4 -0.00150 0.00001 0.00000 0.00040 0.00040 -0.00110 D5 -0.00323 -0.00038 0.00000 0.00042 0.00042 -0.00281 D6 3.14030 -0.00038 0.00000 -0.00034 -0.00034 3.13996 D7 3.13868 -0.00000 0.00000 0.00085 0.00085 3.13953 D8 -0.00098 0.00000 0.00000 0.00009 0.00009 -0.00088 D9 0.00688 -0.00042 0.00000 -0.00223 -0.00223 0.00465 D10 -3.13440 -0.00022 0.00000 -0.00201 -0.00201 -3.13640 D11 -3.14041 -0.00019 0.00000 -0.00060 -0.00060 -3.14101 D12 0.00150 0.00000 0.00000 -0.00038 -0.00038 0.00112 D13 -0.11053 -0.00961 0.00000 0.25485 0.25480 0.14427 D14 2.85044 0.01091 0.00000 0.33578 0.33583 -3.09691 D15 3.03660 -0.00983 0.00000 0.25326 0.25322 -2.99337 D16 -0.28561 0.01069 0.00000 0.33420 0.33425 0.04864 D17 0.00323 0.00000 0.00000 -0.00086 -0.00086 0.00237 D18 -3.14030 0.00006 0.00000 -0.00002 -0.00002 -3.14032 D19 -3.13868 -0.00020 0.00000 -0.00109 -0.00109 -3.13977 D20 0.00098 -0.00014 0.00000 -0.00026 -0.00026 0.00072 D21 -0.01296 0.00020 0.00000 0.00361 0.00361 -0.00935 D22 -3.12154 0.00009 0.00000 -0.00303 -0.00303 -3.12458 D23 3.13056 0.00015 0.00000 0.00278 0.00278 3.13334 D24 0.02198 0.00003 0.00000 -0.00386 -0.00386 0.01812 D25 0.01296 -0.00001 0.00000 -0.00339 -0.00339 0.00958 D26 -3.13056 -0.00002 0.00000 -0.00263 -0.00263 -3.13319 D27 3.12154 0.00011 0.00000 0.00326 0.00326 3.12480 D28 -0.02198 0.00010 0.00000 0.00401 0.00401 -0.01797 D29 0.07394 0.00216 0.00000 -0.01125 -0.01127 0.06268 D30 3.03415 -0.00204 0.00000 0.01798 0.01800 3.05215 D31 1.55406 0.00005 0.00000 0.00337 0.00337 1.55743 D32 -1.58754 0.00008 0.00000 0.00340 0.00340 -1.58414 D33 -3.03416 0.00203 0.00000 -0.01800 -0.01801 -3.05217 D34 -0.07395 -0.00218 0.00000 0.01123 0.01125 -0.06270 D35 -1.55404 -0.00009 0.00000 -0.00338 -0.00338 -1.55742 D36 1.58754 -0.00006 0.00000 -0.00335 -0.00335 1.58419 D37 0.37732 0.00045 0.00000 0.00032 0.00029 0.37760 D38 0.18201 -0.00044 0.00000 0.00288 0.00285 0.18486 D39 0.57079 0.00035 0.00000 0.00025 0.00020 0.57098 D40 -0.18023 0.00043 0.00000 -0.00306 -0.00303 -0.18327 D41 -0.37729 -0.00049 0.00000 -0.00036 -0.00033 -0.37761 D42 -0.18201 0.00044 0.00000 -0.00287 -0.00284 -0.18485 D43 0.18023 -0.00043 0.00000 0.00305 0.00303 0.18326 Item Value Threshold Converged? Maximum Force 0.010912 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.618492 0.001800 NO RMS Displacement 0.084957 0.001200 NO Predicted change in Energy=-1.078932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006040 0.019633 0.001328 2 6 0 -0.008310 0.012006 1.395579 3 6 0 1.175230 0.005866 2.132605 4 6 0 2.382870 0.013068 1.454755 5 6 0 2.419069 0.029182 0.050449 6 6 0 1.208987 0.026483 -0.663243 7 1 0 1.226911 0.030908 -1.746191 8 6 0 3.701256 0.015222 -0.660292 9 1 0 4.622894 -0.065325 -0.117229 10 1 0 3.728778 -0.055131 -1.730377 11 1 0 3.310667 0.007237 2.013566 12 1 0 1.136232 -0.004837 3.212324 13 7 0 -1.290151 0.005187 2.106389 14 8 0 -2.316266 -0.149344 1.448685 15 8 0 -1.271024 0.046936 3.334128 16 1 0 -0.942255 0.019406 -0.537964 17 17 0 3.935587 -2.502876 -0.806130 18 53 0 4.142262 2.585090 -0.888371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394273 0.000000 3 C 2.436786 1.394279 0.000000 4 C 2.796316 2.391912 1.384892 0.000000 5 C 2.425625 2.775219 2.425501 1.404866 0.000000 6 C 1.384916 2.391813 2.796128 2.421591 1.404871 7 H 2.138719 3.375922 3.879221 3.403325 2.156191 8 C 3.765873 4.241166 3.765789 2.492302 1.466066 9 H 4.631231 4.872640 4.117427 2.737698 2.212214 10 H 4.117433 4.872570 4.631086 3.458495 2.212190 11 H 3.879407 3.376025 2.138753 1.083103 2.156215 12 H 3.408207 2.147282 1.080476 2.154872 3.412372 13 N 2.465853 1.465747 2.465521 3.730385 4.240965 14 O 2.731399 2.314198 3.561233 4.701945 4.940681 15 O 3.564896 2.313794 2.725712 4.109030 4.939601 16 H 1.080433 2.147299 3.408205 3.876522 3.412451 17 Cl 4.748838 5.169766 4.748633 3.721896 3.073251 18 I 4.957978 5.391145 4.958022 3.898846 3.222335 6 7 8 9 10 6 C 0.000000 7 H 1.083105 0.000000 8 C 2.492296 2.702185 0.000000 9 H 3.458515 3.767689 1.072764 0.000000 10 H 2.737660 2.503396 1.072748 1.844395 0.000000 11 H 3.403343 4.298648 2.702247 2.503496 3.767734 12 H 3.876376 4.959473 4.645094 4.821451 5.581587 13 N 3.730551 4.602026 5.706905 6.317717 6.317758 14 O 4.113218 4.774288 6.378513 7.114146 6.830656 15 O 4.704238 5.661235 6.378085 6.831013 7.117419 16 H 2.154898 2.482988 4.645124 5.581674 4.821406 17 Cl 3.721884 3.826317 2.533179 2.624619 2.624587 18 I 3.898880 3.969757 2.617390 2.801851 2.801912 11 12 13 14 15 11 H 0.000000 12 H 2.483009 0.000000 13 N 4.601755 2.666557 0.000000 14 O 5.657383 3.879567 1.228562 0.000000 15 O 4.768370 2.410891 1.228598 2.164706 0.000000 16 H 4.959617 4.287814 2.667178 2.421395 3.886122 17 Cl 3.826471 5.497687 6.487025 7.050459 7.124050 18 I 3.969650 5.706106 6.718304 7.392669 7.319522 16 17 18 16 H 0.000000 17 Cl 5.497924 0.000000 18 I 5.705948 5.092826 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.086130 -0.056013 1.219155 2 6 0 -2.722733 -0.296940 0.002320 3 6 0 -2.085680 -0.073234 -1.217571 4 6 0 -0.782757 0.396125 -1.213163 5 6 0 -0.110775 0.640865 -0.003952 6 6 0 -0.783273 0.413498 1.208365 7 1 0 -0.276033 0.606800 2.145626 8 6 0 1.261091 1.157897 -0.007359 9 1 0 1.745123 1.408721 -0.931276 10 1 0 1.744687 1.421962 0.913072 11 1 0 -0.275115 0.575812 -2.152910 12 1 0 -2.610944 -0.266279 -2.141832 13 7 0 -4.101489 -0.794372 0.005240 14 8 0 -4.700271 -0.834901 1.077240 15 8 0 -4.628030 -1.045809 -1.075956 16 1 0 -2.611626 -0.235956 2.145875 17 17 0 0.654344 3.617275 -0.025121 18 53 0 2.610536 -1.084748 0.008958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6322396 0.2320100 0.1857197 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1157.0956043465 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.086130 -0.056013 1.219155 2 C 2 1.9255 1.100 -2.722733 -0.296940 0.002320 3 C 3 1.9255 1.100 -2.085680 -0.073234 -1.217571 4 C 4 1.9255 1.100 -0.782757 0.396125 -1.213163 5 C 5 1.9255 1.100 -0.110775 0.640865 -0.003952 6 C 6 1.9255 1.100 -0.783273 0.413498 1.208365 7 H 7 1.4430 1.100 -0.276033 0.606800 2.145626 8 C 8 1.9255 1.100 1.261091 1.157897 -0.007359 9 H 9 1.4430 1.100 1.745123 1.408721 -0.931276 10 H 10 1.4430 1.100 1.744687 1.421962 0.913072 11 H 11 1.4430 1.100 -0.275115 0.575812 -2.152910 12 H 12 1.4430 1.100 -2.610944 -0.266279 -2.141832 13 N 13 1.8300 1.100 -4.101489 -0.794372 0.005240 14 O 14 1.7500 1.100 -4.700271 -0.834901 1.077240 15 O 15 1.7500 1.100 -4.628030 -1.045809 -1.075956 16 H 16 1.4430 1.100 -2.611626 -0.235956 2.145875 17 Cl 17 1.9735 1.100 0.654344 3.617275 -0.025121 18 I 18 2.2500 1.100 2.610536 -1.084748 0.008958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999852 0.016976 0.001781 0.001968 Ang= 1.97 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 909 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 575 401. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -7855.51820835 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012297 0.000378824 0.000163393 2 6 0.001050206 0.003347870 -0.001063524 3 6 -0.000083526 0.001076040 0.000086635 4 6 0.000360377 -0.000247872 -0.000417025 5 6 0.000385969 -0.002910053 -0.000234343 6 6 0.000461763 -0.000185272 -0.000207406 7 1 -0.000125821 0.000085175 0.000001696 8 6 -0.002498471 0.013004467 0.001488269 9 1 -0.000252495 -0.003015303 0.000220219 10 1 -0.000330100 -0.003012835 0.000054346 11 1 -0.000070640 -0.000122022 0.000116558 12 1 -0.000025723 0.000041571 -0.000025876 13 7 -0.000806067 -0.015312352 0.002369088 14 8 0.000407090 0.005772241 -0.000627987 15 8 -0.000030595 0.005249810 -0.000998936 16 1 -0.000079683 -0.000060422 0.000001911 17 17 0.000672097 -0.008111399 -0.000411700 18 53 0.000977916 0.004021533 -0.000515320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312352 RMS 0.003353077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005926181 RMS 0.001442197 Search for a saddle point. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01740 0.00284 0.01347 0.01721 0.01815 Eigenvalues --- 0.02039 0.02090 0.02173 0.02191 0.02220 Eigenvalues --- 0.02239 0.02271 0.02271 0.02593 0.02882 Eigenvalues --- 0.03897 0.07112 0.07810 0.12345 0.15529 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.19163 Eigenvalues --- 0.22000 0.22980 0.24023 0.24995 0.24999 Eigenvalues --- 0.25000 0.25004 0.31550 0.32578 0.35723 Eigenvalues --- 0.35723 0.35993 0.35993 0.36571 0.37549 Eigenvalues --- 0.41960 0.42861 0.45999 0.46216 0.47490 Eigenvalues --- 0.48745 0.91185 0.91191 Eigenvectors required to have negative eigenvalues: R18 R20 R15 D13 D15 1 0.42790 0.42768 0.39849 -0.31588 -0.31481 D30 D33 D34 D29 R16 1 -0.25620 0.25596 -0.21016 0.20993 0.09030 RFO step: Lambda0=5.172709515D-03 Lambda=-1.79990356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.06186893 RMS(Int)= 0.01152316 Iteration 2 RMS(Cart)= 0.01446387 RMS(Int)= 0.00102211 Iteration 3 RMS(Cart)= 0.00046873 RMS(Int)= 0.00090190 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00090190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00023 0.00000 -0.00002 -0.00003 2.63476 R2 2.61711 -0.00024 0.00000 -0.00066 -0.00067 2.61645 R3 2.04172 0.00007 0.00000 0.00011 0.00011 2.04183 R4 2.63480 -0.00021 0.00000 -0.00003 -0.00003 2.63477 R5 2.76986 0.00076 0.00000 -0.00083 -0.00083 2.76903 R6 2.61707 -0.00018 0.00000 -0.00026 -0.00026 2.61681 R7 2.04180 -0.00003 0.00000 -0.00065 -0.00065 2.04115 R8 2.65481 -0.00034 0.00000 -0.00043 -0.00042 2.65439 R9 2.04677 0.00000 0.00000 -0.00015 -0.00015 2.04662 R10 2.65482 -0.00036 0.00000 -0.00054 -0.00053 2.65429 R11 2.77046 -0.00168 0.00000 -0.00233 -0.00233 2.76813 R12 2.04677 -0.00000 0.00000 -0.00018 -0.00018 2.04659 R13 2.02723 -0.00040 0.00000 -0.00411 -0.00364 2.02359 R14 2.02720 -0.00047 0.00000 -0.00439 -0.00355 2.02365 R15 4.78701 0.00480 0.00000 -0.10357 -0.10316 4.68385 R16 4.94615 0.00005 0.00000 -0.05060 -0.05097 4.89518 R17 4.95981 0.00167 0.00000 0.04604 0.04563 5.00544 R18 5.29473 0.00208 0.00000 -0.18547 -0.18534 5.10939 R19 4.95975 0.00167 0.00000 0.04576 0.04541 5.00516 R20 5.29485 0.00210 0.00000 -0.18515 -0.18507 5.10977 R21 2.32165 -0.00073 0.00000 -0.00069 -0.00069 2.32096 R22 2.32171 -0.00082 0.00000 -0.00115 -0.00115 2.32057 A1 2.07295 -0.00010 0.00000 0.00083 0.00079 2.07374 A2 2.09177 0.00000 0.00000 -0.00022 -0.00021 2.09156 A3 2.11847 0.00009 0.00000 -0.00061 -0.00061 2.11786 A4 2.12615 0.00035 0.00000 0.00017 0.00014 2.12628 A5 2.07875 -0.00043 0.00000 -0.00264 -0.00263 2.07612 A6 2.07828 0.00008 0.00000 0.00249 0.00250 2.08078 A7 2.07311 -0.00023 0.00000 -0.00083 -0.00084 2.07227 A8 2.09168 0.00009 0.00000 0.00084 0.00084 2.09252 A9 2.11840 0.00014 0.00000 -0.00001 -0.00001 2.11839 A10 2.10807 -0.00022 0.00000 0.00018 0.00020 2.10827 A11 2.08796 -0.00003 0.00000 -0.00018 -0.00019 2.08777 A12 2.08716 0.00025 0.00000 0.00000 -0.00001 2.08715 A13 2.07784 0.00052 0.00000 0.00106 0.00094 2.07878 A14 2.10253 -0.00028 0.00000 -0.00029 -0.00043 2.10209 A15 2.10251 -0.00025 0.00000 -0.00006 -0.00021 2.10230 A16 2.10821 -0.00032 0.00000 -0.00127 -0.00128 2.10693 A17 2.08786 0.00003 0.00000 0.00075 0.00075 2.08861 A18 2.08711 0.00029 0.00000 0.00053 0.00053 2.08763 A19 2.10211 0.00002 0.00000 0.01232 0.00871 2.11083 A20 2.10209 0.00002 0.00000 0.01248 0.00890 2.11099 A21 1.68935 -0.00131 0.00000 0.00237 0.00124 1.69059 A22 1.75204 0.00154 0.00000 -0.00739 -0.00775 1.74429 A23 2.06918 -0.00063 0.00000 -0.00215 -0.00803 2.06115 A24 2.84179 -0.00024 0.00000 0.00501 0.00651 2.84831 A25 2.43622 0.00062 0.00000 -0.00960 -0.00912 2.42709 A26 2.43619 0.00061 0.00000 -0.00962 -0.00915 2.42704 A27 2.06167 -0.00017 0.00000 -0.00671 -0.00767 2.05399 A28 2.06103 0.00048 0.00000 0.00004 -0.00092 2.06011 A29 2.15585 0.00074 0.00000 -0.00063 -0.00161 2.15425 A30 0.71806 -0.00056 0.00000 -0.00900 -0.00991 0.70815 A31 0.67077 -0.00056 0.00000 0.02249 0.02230 0.69308 D1 -0.00443 0.00024 0.00000 -0.00232 -0.00232 -0.00675 D2 3.14123 0.00009 0.00000 -0.00783 -0.00783 3.13341 D3 3.13642 0.00011 0.00000 0.00610 0.00610 -3.14066 D4 -0.00110 -0.00004 0.00000 0.00059 0.00059 -0.00051 D5 -0.00281 -0.00003 0.00000 0.01801 0.01801 0.01520 D6 3.13996 -0.00005 0.00000 0.01241 0.01241 -3.13082 D7 3.13953 0.00010 0.00000 0.00946 0.00946 -3.13419 D8 -0.00088 0.00008 0.00000 0.00386 0.00386 0.00298 D9 0.00465 -0.00033 0.00000 -0.00904 -0.00905 -0.00440 D10 -3.13640 -0.00011 0.00000 -0.00642 -0.00642 3.14036 D11 -3.14101 -0.00019 0.00000 -0.00354 -0.00354 3.13863 D12 0.00112 0.00003 0.00000 -0.00092 -0.00092 0.00021 D13 0.14427 -0.00578 0.00000 0.27107 0.27099 0.41526 D14 -3.09691 0.00543 0.00000 0.19274 0.19282 -2.90409 D15 -2.99337 -0.00593 0.00000 0.26571 0.26563 -2.72773 D16 0.04864 0.00529 0.00000 0.18739 0.18747 0.23611 D17 0.00237 0.00021 0.00000 0.00481 0.00482 0.00719 D18 -3.14032 0.00021 0.00000 0.00715 0.00715 -3.13317 D19 -3.13977 -0.00001 0.00000 0.00215 0.00215 -3.13762 D20 0.00072 -0.00001 0.00000 0.00448 0.00449 0.00521 D21 -0.00935 -0.00002 0.00000 0.01040 0.01041 0.00106 D22 -3.12458 -0.00000 0.00000 -0.02040 -0.02040 3.13821 D23 3.13334 -0.00001 0.00000 0.00806 0.00807 3.14141 D24 0.01812 0.00000 0.00000 -0.02274 -0.02274 -0.00462 D25 0.00958 -0.00008 0.00000 -0.02206 -0.02207 -0.01249 D26 -3.13319 -0.00006 0.00000 -0.01646 -0.01647 3.13352 D27 3.12480 -0.00009 0.00000 0.00873 0.00874 3.13354 D28 -0.01797 -0.00007 0.00000 0.01433 0.01434 -0.00363 D29 0.06268 0.00230 0.00000 -0.07133 -0.07161 -0.00893 D30 3.05215 -0.00231 0.00000 0.10308 0.10338 -3.12766 D31 1.55743 -0.00001 0.00000 0.01593 0.01595 1.57338 D32 -1.58414 0.00001 0.00000 0.01603 0.01597 -1.56817 D33 -3.05217 0.00231 0.00000 -0.10258 -0.10285 3.12816 D34 -0.06270 -0.00231 0.00000 0.07183 0.07214 0.00943 D35 -1.55742 -0.00001 0.00000 -0.01532 -0.01529 -1.57271 D36 1.58419 0.00001 0.00000 -0.01523 -0.01527 1.56892 D37 0.37760 0.00042 0.00000 -0.00503 -0.00613 0.37147 D38 0.18486 -0.00046 0.00000 0.02262 0.02162 0.20648 D39 0.57098 0.00033 0.00000 0.00007 -0.00133 0.56965 D40 -0.18327 0.00045 0.00000 -0.02345 -0.02263 -0.20589 D41 -0.37761 -0.00044 0.00000 0.00495 0.00616 -0.37145 D42 -0.18485 0.00046 0.00000 -0.02260 -0.02160 -0.20645 D43 0.18326 -0.00045 0.00000 0.02345 0.02263 0.20589 Item Value Threshold Converged? Maximum Force 0.005926 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.445995 0.001800 NO RMS Displacement 0.070806 0.001200 NO Predicted change in Energy= 2.036613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005193 0.032431 -0.001639 2 6 0 -0.008922 0.019742 1.392555 3 6 0 1.173618 -0.003382 2.130813 4 6 0 2.381175 -0.019254 1.453240 5 6 0 2.418196 -0.003585 0.049172 6 6 0 1.209666 0.029865 -0.665812 7 1 0 1.228765 0.049744 -1.748469 8 6 0 3.700055 -0.016282 -0.659636 9 1 0 4.626222 -0.029412 -0.122296 10 1 0 3.738055 0.008295 -1.729548 11 1 0 3.308373 -0.045210 2.012322 12 1 0 1.134288 -0.011546 3.210199 13 7 0 -1.292838 0.032910 2.098612 14 8 0 -2.278897 -0.385355 1.497600 15 8 0 -1.287232 0.276880 3.302110 16 1 0 -0.940912 0.051194 -0.541581 17 17 0 3.916057 -2.479057 -0.837045 18 53 0 4.136220 2.530734 -0.840585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394257 0.000000 3 C 2.436849 1.394260 0.000000 4 C 2.795371 2.391185 1.384756 0.000000 5 C 2.424190 2.774189 2.425326 1.404644 0.000000 6 C 1.384563 2.392057 2.797055 2.421824 1.404588 7 H 2.138777 3.376211 3.880038 3.403491 2.156177 8 C 3.763535 4.239021 3.764260 2.490723 1.464831 9 H 4.633399 4.876654 4.122821 2.742746 2.214824 10 H 4.122883 4.877243 4.634530 3.460062 2.214952 11 H 3.878374 3.375318 2.138449 1.083025 2.155947 12 H 3.408262 2.147495 1.080133 2.154458 3.411829 13 N 2.463551 1.465309 2.466934 3.730630 4.239495 14 O 2.755356 2.308229 3.530825 4.674640 4.930149 15 O 3.552202 2.312271 2.739757 4.118644 4.938671 16 H 1.080490 2.147202 3.408212 3.875633 3.411099 17 Cl 4.730928 5.159513 4.739000 3.694848 3.026042 18 I 4.908834 5.336122 4.901832 3.852825 3.188424 6 7 8 9 10 6 C 0.000000 7 H 1.083007 0.000000 8 C 2.490824 2.701331 0.000000 9 H 3.460026 3.767415 1.070837 0.000000 10 H 2.743129 2.509704 1.070869 1.836715 0.000000 11 H 3.403324 4.298527 2.700669 2.508699 3.766840 12 H 3.876965 4.959946 4.643146 4.826950 5.584004 13 N 3.728884 4.599869 5.704326 6.322309 6.321812 14 O 4.125873 4.798954 6.366926 7.101508 6.839090 15 O 4.694670 5.647139 6.376081 6.840272 7.116407 16 H 2.154268 2.482756 4.642958 5.583483 4.827612 17 Cl 3.694397 3.800930 2.478587 2.648766 2.648617 18 I 3.853519 3.928468 2.590420 2.703774 2.703976 11 12 13 14 15 11 H 0.000000 12 H 2.482476 0.000000 13 N 4.602683 2.669933 0.000000 14 O 5.621229 3.836998 1.228199 0.000000 15 O 4.784024 2.440368 1.227991 2.162917 0.000000 16 H 4.958642 4.287918 2.663608 2.477708 3.865855 17 Cl 3.796286 5.496093 6.485419 6.943458 7.197362 18 I 3.931908 5.646560 6.659780 7.424581 7.187184 16 17 18 16 H 0.000000 17 Cl 5.484489 0.000000 18 I 5.658161 5.014628 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.071807 -0.017997 1.221075 2 6 0 -2.706939 -0.284317 0.008791 3 6 0 -2.066839 -0.091014 -1.214674 4 6 0 -0.766022 0.383768 -1.217696 5 6 0 -0.097858 0.658206 -0.013012 6 6 0 -0.766556 0.443545 1.203389 7 1 0 -0.256589 0.645270 2.137276 8 6 0 1.279667 1.156208 -0.025141 9 1 0 1.801049 1.311039 -0.947573 10 1 0 1.801123 1.356059 0.888590 11 1 0 -0.257832 0.546637 -2.160118 12 1 0 -2.588216 -0.308573 -2.135283 13 7 0 -4.084775 -0.782772 0.024344 14 8 0 -4.770282 -0.534546 1.012745 15 8 0 -4.541126 -1.250511 -1.015331 16 1 0 -2.598066 -0.180189 2.150701 17 17 0 0.721365 3.570379 -0.084078 18 53 0 2.567889 -1.090514 0.029615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6430910 0.2357988 0.1885373 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1164.6570241216 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.071807 -0.017997 1.221075 2 C 2 1.9255 1.100 -2.706939 -0.284317 0.008791 3 C 3 1.9255 1.100 -2.066839 -0.091014 -1.214674 4 C 4 1.9255 1.100 -0.766022 0.383768 -1.217696 5 C 5 1.9255 1.100 -0.097858 0.658206 -0.013012 6 C 6 1.9255 1.100 -0.766556 0.443545 1.203389 7 H 7 1.4430 1.100 -0.256589 0.645270 2.137276 8 C 8 1.9255 1.100 1.279667 1.156208 -0.025141 9 H 9 1.4430 1.100 1.801049 1.311039 -0.947573 10 H 10 1.4430 1.100 1.801123 1.356059 0.888590 11 H 11 1.4430 1.100 -0.257832 0.546637 -2.160118 12 H 12 1.4430 1.100 -2.588216 -0.308573 -2.135283 13 N 13 1.8300 1.100 -4.084775 -0.782772 0.024344 14 O 14 1.7500 1.100 -4.770282 -0.534546 1.012745 15 O 15 1.7500 1.100 -4.541126 -1.250511 -1.015331 16 H 16 1.4430 1.100 -2.598066 -0.180189 2.150701 17 Cl 17 1.9735 1.100 0.721365 3.570379 -0.084078 18 I 18 2.2500 1.100 2.567889 -1.090514 0.029615 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999892 0.013704 0.001423 0.005029 Ang= 1.68 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 9980928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 366 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1170 1138. Error on total polarization charges = 0.02532 SCF Done: E(RB3LYP) = -7855.51346426 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0004 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243268 0.000310769 0.000661891 2 6 0.000787765 0.006516912 -0.003080432 3 6 -0.000948459 0.001783567 -0.000000195 4 6 0.000278128 -0.001759998 -0.000792117 5 6 -0.001029797 -0.000428062 0.000653569 6 6 0.000486930 -0.001951634 -0.000023964 7 1 -0.000099297 0.000042524 -0.000053829 8 6 -0.001340676 0.012802097 0.001079009 9 1 0.000299913 -0.007968824 0.001471590 10 1 -0.001268917 -0.007913688 -0.001295911 11 1 -0.000023370 -0.000181794 0.000153963 12 1 -0.000064198 0.000201882 0.000395464 13 7 0.004121082 -0.026292921 0.008211796 14 8 -0.002843520 0.009723380 -0.004301143 15 8 -0.000719027 0.008871065 -0.001478191 16 1 -0.000328161 -0.000039728 -0.000156898 17 17 0.001054784 -0.007229441 -0.000728677 18 53 0.001880089 0.013513892 -0.000715925 ------------------------------------------------------------------- Cartesian Forces: Max 0.026292921 RMS 0.005416971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011152959 RMS 0.002459201 Search for a saddle point. Step number 4 out of a maximum of 106 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 --- -0.00632 0.01038 0.01347 0.01749 0.01815 Eigenvalues --- 0.02040 0.02092 0.02173 0.02191 0.02221 Eigenvalues --- 0.02239 0.02271 0.02272 0.02580 0.02875 Eigenvalues --- 0.04201 0.07788 0.07816 0.12356 0.15579 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.19207 Eigenvalues --- 0.22000 0.22980 0.24025 0.24995 0.24997 Eigenvalues --- 0.25000 0.25005 0.31559 0.32585 0.35723 Eigenvalues --- 0.35723 0.35993 0.35994 0.36572 0.37552 Eigenvalues --- 0.41961 0.42860 0.45999 0.46220 0.47490 Eigenvalues --- 0.48745 0.91188 0.91194 Eigenvectors required to have negative eigenvalues: D14 D16 D13 D15 R15 1 0.56274 0.55804 0.35567 0.35097 0.19192 R20 R18 D33 D30 D29 1 0.14065 0.14041 0.08592 -0.08546 0.08246 RFO step: Lambda0=4.045782058D-03 Lambda=-1.14470748D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06315950 RMS(Int)= 0.04397301 Iteration 2 RMS(Cart)= 0.05197830 RMS(Int)= 0.00963593 Iteration 3 RMS(Cart)= 0.01207068 RMS(Int)= 0.00089248 Iteration 4 RMS(Cart)= 0.00036040 RMS(Int)= 0.00081602 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00081602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 -0.00054 0.00000 0.00012 0.00012 2.63488 R2 2.61645 0.00012 0.00000 0.00046 0.00046 2.61690 R3 2.04183 0.00036 0.00000 -0.00041 -0.00041 2.04142 R4 2.63477 -0.00076 0.00000 0.00034 0.00033 2.63510 R5 2.76903 0.00061 0.00000 0.00198 0.00198 2.77102 R6 2.61681 0.00022 0.00000 -0.00012 -0.00011 2.61670 R7 2.04115 0.00040 0.00000 0.00045 0.00045 2.04161 R8 2.65439 -0.00033 0.00000 0.00026 0.00027 2.65466 R9 2.04662 0.00006 0.00000 0.00013 0.00013 2.04675 R10 2.65429 -0.00018 0.00000 0.00027 0.00027 2.65456 R11 2.76813 0.00061 0.00000 -0.00073 -0.00073 2.76740 R12 2.04659 0.00005 0.00000 0.00018 0.00018 2.04677 R13 2.02359 -0.00009 0.00000 0.00210 0.00254 2.02613 R14 2.02365 -0.00021 0.00000 0.00169 0.00243 2.02608 R15 4.68385 0.00499 0.00000 0.11432 0.11444 4.79829 R16 4.89518 0.00294 0.00000 0.03025 0.03022 4.92540 R17 5.00544 0.00110 0.00000 -0.02418 -0.02441 4.98103 R18 5.10939 0.00561 0.00000 0.15344 0.15340 5.26279 R19 5.00516 0.00110 0.00000 -0.02412 -0.02430 4.98086 R20 5.10977 0.00562 0.00000 0.15334 0.15324 5.26301 R21 2.32096 0.00107 0.00000 -0.00005 -0.00005 2.32091 R22 2.32057 0.00031 0.00000 0.00086 0.00086 2.32142 A1 2.07374 -0.00025 0.00000 -0.00096 -0.00102 2.07272 A2 2.09156 0.00009 0.00000 0.00022 0.00023 2.09178 A3 2.11786 0.00016 0.00000 0.00081 0.00082 2.11868 A4 2.12628 0.00062 0.00000 0.00004 0.00000 2.12628 A5 2.07612 -0.00014 0.00000 0.00270 0.00272 2.07884 A6 2.08078 -0.00048 0.00000 -0.00274 -0.00272 2.07807 A7 2.07227 -0.00031 0.00000 0.00108 0.00106 2.07333 A8 2.09252 0.00011 0.00000 -0.00103 -0.00103 2.09149 A9 2.11839 0.00021 0.00000 -0.00004 -0.00003 2.11836 A10 2.10827 -0.00006 0.00000 -0.00093 -0.00094 2.10733 A11 2.08777 -0.00011 0.00000 0.00038 0.00038 2.08815 A12 2.08715 0.00017 0.00000 0.00055 0.00056 2.08771 A13 2.07878 0.00017 0.00000 0.00006 -0.00002 2.07876 A14 2.10209 -0.00013 0.00000 0.00020 0.00015 2.10224 A15 2.10230 -0.00004 0.00000 -0.00018 -0.00023 2.10207 A16 2.10693 -0.00016 0.00000 0.00102 0.00099 2.10792 A17 2.08861 -0.00003 0.00000 -0.00094 -0.00093 2.08768 A18 2.08763 0.00019 0.00000 -0.00007 -0.00005 2.08758 A19 2.11083 0.00026 0.00000 -0.00414 -0.00721 2.10361 A20 2.11099 0.00020 0.00000 -0.00428 -0.00734 2.10366 A21 1.69059 -0.00188 0.00000 -0.00088 -0.00173 1.68886 A22 1.74429 0.00230 0.00000 0.00953 0.00911 1.75339 A23 2.06115 -0.00034 0.00000 0.01152 0.00660 2.06775 A24 2.84831 -0.00042 0.00000 -0.00866 -0.00738 2.84093 A25 2.42709 0.00072 0.00000 0.00881 0.00927 2.43636 A26 2.42704 0.00071 0.00000 0.00884 0.00930 2.43634 A27 2.05399 0.00127 0.00000 0.01056 0.00870 2.06269 A28 2.06011 0.00085 0.00000 0.00329 0.00143 2.06154 A29 2.15425 0.00127 0.00000 0.00433 0.00246 2.15671 A30 0.70815 -0.00029 0.00000 0.00681 0.00600 0.71415 A31 0.69308 -0.00092 0.00000 -0.01851 -0.01876 0.67432 D1 -0.00675 0.00033 0.00000 0.00806 0.00806 0.00131 D2 3.13341 0.00031 0.00000 0.01065 0.01065 -3.13912 D3 -3.14066 0.00001 0.00000 -0.00302 -0.00302 3.13950 D4 -0.00051 -0.00001 0.00000 -0.00043 -0.00042 -0.00093 D5 0.01520 -0.00035 0.00000 -0.02215 -0.02215 -0.00695 D6 -3.13082 -0.00021 0.00000 -0.01794 -0.01793 3.13443 D7 -3.13419 -0.00003 0.00000 -0.01090 -0.01090 3.13809 D8 0.00298 0.00012 0.00000 -0.00669 -0.00668 -0.00371 D9 -0.00440 -0.00035 0.00000 0.00961 0.00961 0.00521 D10 3.14036 -0.00010 0.00000 0.00489 0.00489 -3.13794 D11 3.13863 -0.00033 0.00000 0.00701 0.00701 -3.13754 D12 0.00021 -0.00008 0.00000 0.00229 0.00229 0.00250 D13 0.41526 -0.01114 0.00000 -0.45925 -0.45931 -0.04405 D14 -2.90409 0.00913 0.00000 -0.35087 -0.35081 3.02829 D15 -2.72773 -0.01115 0.00000 -0.45672 -0.45678 3.09867 D16 0.23611 0.00912 0.00000 -0.34834 -0.34828 -0.11217 D17 0.00719 0.00039 0.00000 -0.01333 -0.01333 -0.00614 D18 -3.13317 0.00029 0.00000 -0.01340 -0.01340 3.13662 D19 -3.13762 0.00013 0.00000 -0.00854 -0.00854 3.13703 D20 0.00521 0.00004 0.00000 -0.00861 -0.00860 -0.00339 D21 0.00106 -0.00041 0.00000 -0.00039 -0.00038 0.00067 D22 3.13821 0.00024 0.00000 0.02034 0.02035 -3.12463 D23 3.14141 -0.00031 0.00000 -0.00032 -0.00032 3.14110 D24 -0.00462 0.00033 0.00000 0.02041 0.02041 0.01580 D25 -0.01249 0.00039 0.00000 0.01851 0.01851 0.00602 D26 3.13352 0.00024 0.00000 0.01429 0.01430 -3.13537 D27 3.13354 -0.00026 0.00000 -0.00222 -0.00222 3.13132 D28 -0.00363 -0.00040 0.00000 -0.00644 -0.00643 -0.01006 D29 -0.00893 0.00288 0.00000 0.07062 0.07027 0.06134 D30 -3.12766 -0.00356 0.00000 -0.09202 -0.09166 3.06387 D31 1.57338 -0.00036 0.00000 -0.01075 -0.01073 1.56265 D32 -1.56817 -0.00033 0.00000 -0.01070 -0.01074 -1.57891 D33 3.12816 0.00353 0.00000 0.09163 0.09128 -3.06374 D34 0.00943 -0.00291 0.00000 -0.07101 -0.07065 -0.06121 D35 -1.57271 0.00030 0.00000 0.01026 0.01028 -1.56243 D36 1.56892 0.00033 0.00000 0.01031 0.01027 1.57919 D37 0.37147 0.00064 0.00000 0.00850 0.00758 0.37906 D38 0.20648 -0.00068 0.00000 -0.02057 -0.02139 0.18509 D39 0.56965 0.00034 0.00000 0.00326 0.00214 0.57179 D40 -0.20589 0.00071 0.00000 0.02147 0.02216 -0.18374 D41 -0.37145 -0.00069 0.00000 -0.00863 -0.00762 -0.37907 D42 -0.20645 0.00069 0.00000 0.02056 0.02138 -0.18508 D43 0.20589 -0.00071 0.00000 -0.02147 -0.02215 0.18374 Item Value Threshold Converged? Maximum Force 0.011153 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.806845 0.001800 NO RMS Displacement 0.119160 0.001200 NO Predicted change in Energy=-5.027735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005448 0.007513 0.002011 2 6 0 -0.007026 0.007572 1.396329 3 6 0 1.176901 0.013208 2.133037 4 6 0 2.384226 0.025213 1.455089 5 6 0 2.419212 0.024208 0.050738 6 6 0 1.209300 0.011641 -0.662862 7 1 0 1.226766 0.004909 -1.745805 8 6 0 3.699741 0.015533 -0.659734 9 1 0 4.622813 -0.046751 -0.117859 10 1 0 3.728850 -0.056955 -1.729037 11 1 0 3.312145 0.034395 2.013629 12 1 0 1.138116 0.009649 3.212708 13 7 0 -1.288969 0.000054 2.108210 14 8 0 -2.321401 0.041609 1.444304 15 8 0 -1.271767 -0.122282 3.330426 16 1 0 -0.941770 0.001100 -0.536739 17 17 0 3.954932 -2.507628 -0.785480 18 53 0 4.120074 2.575724 -0.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394319 0.000000 3 C 2.437058 1.394437 0.000000 4 C 2.796835 2.392039 1.384699 0.000000 5 C 2.425207 2.774441 2.424753 1.404787 0.000000 6 C 1.384805 2.391596 2.796088 2.422055 1.404732 7 H 2.138508 3.375685 3.879171 3.403798 2.156355 8 C 3.763827 4.238818 3.763548 2.490612 1.464445 9 H 4.630131 4.871461 4.116363 2.736899 2.211180 10 H 4.116511 4.871227 4.629577 3.457373 2.211185 11 H 3.879917 3.376193 2.138686 1.083091 2.156473 12 H 3.408272 2.147228 1.080373 2.154590 3.411667 13 N 2.466487 1.466359 2.466030 3.730893 4.240800 14 O 2.728555 2.315122 3.565568 4.705668 4.941229 15 O 3.563531 2.314554 2.729116 4.111560 4.939751 16 H 1.080274 2.147217 3.408316 3.876881 3.412018 17 Cl 4.757171 5.175290 4.752874 3.728612 3.076993 18 I 4.944238 5.379840 4.947974 3.886768 3.213125 6 7 8 9 10 6 C 0.000000 7 H 1.083104 0.000000 8 C 2.490446 2.700975 0.000000 9 H 3.457241 3.766433 1.072181 0.000000 10 H 2.736708 2.502905 1.072153 1.842599 0.000000 11 H 3.403834 4.299188 2.701380 2.503533 3.766900 12 H 3.876225 4.959307 4.643034 4.820682 5.580070 13 N 3.730995 4.602431 5.705171 6.317179 6.317137 14 O 4.111800 4.771543 6.378229 7.118306 6.832668 15 O 4.703188 5.659236 6.376226 6.829528 7.113972 16 H 2.154790 2.482821 4.643162 5.580532 4.820750 17 Cl 3.728303 3.831182 2.539148 2.635848 2.635756 18 I 3.886861 3.959879 2.606409 2.784951 2.785067 11 12 13 14 15 11 H 0.000000 12 H 2.482903 0.000000 13 N 4.602215 2.666599 0.000000 14 O 5.662246 3.885426 1.228175 0.000000 15 O 4.771871 2.416361 1.228444 2.164728 0.000000 16 H 4.959968 4.287698 2.667640 2.414447 3.883180 17 Cl 3.835370 5.500604 6.493105 7.131823 7.067456 18 I 3.956334 5.697797 6.707837 7.311097 7.370448 16 17 18 16 H 0.000000 17 Cl 5.507565 0.000000 18 I 5.691177 5.087532 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.080726 -0.068605 1.218982 2 6 0 -2.720756 -0.285582 -0.000611 3 6 0 -2.084194 -0.046254 -1.217972 4 6 0 -0.778182 0.413783 -1.208561 5 6 0 -0.106446 0.643337 0.003669 6 6 0 -0.777291 0.399058 1.213449 7 1 0 -0.269132 0.578791 2.152909 8 6 0 1.267534 1.150062 0.006383 9 1 0 1.756036 1.404398 -0.913535 10 1 0 1.756617 1.393032 0.929028 11 1 0 -0.269003 0.599809 -2.146228 12 1 0 -2.611863 -0.222268 -2.144142 13 7 0 -4.102056 -0.777731 -0.003690 14 8 0 -4.631508 -1.026793 1.076154 15 8 0 -4.689492 -0.847223 -1.080334 16 1 0 -2.604928 -0.262854 2.143358 17 17 0 0.675664 3.619216 0.021917 18 53 0 2.598467 -1.090870 -0.008052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312447 0.2328897 0.1862137 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1158.2434851508 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.080726 -0.068605 1.218982 2 C 2 1.9255 1.100 -2.720756 -0.285582 -0.000611 3 C 3 1.9255 1.100 -2.084194 -0.046254 -1.217972 4 C 4 1.9255 1.100 -0.778182 0.413783 -1.208561 5 C 5 1.9255 1.100 -0.106446 0.643337 0.003669 6 C 6 1.9255 1.100 -0.777291 0.399058 1.213449 7 H 7 1.4430 1.100 -0.269132 0.578791 2.152909 8 C 8 1.9255 1.100 1.267534 1.150062 0.006383 9 H 9 1.4430 1.100 1.756036 1.404398 -0.913535 10 H 10 1.4430 1.100 1.756617 1.393032 0.929028 11 H 11 1.4430 1.100 -0.269003 0.599809 -2.146228 12 H 12 1.4430 1.100 -2.611863 -0.222268 -2.144142 13 N 13 1.8300 1.100 -4.102056 -0.777731 -0.003690 14 O 14 1.7500 1.100 -4.631508 -1.026793 1.076154 15 O 15 1.7500 1.100 -4.689492 -0.847223 -1.080334 16 H 16 1.4430 1.100 -2.604928 -0.262854 2.143358 17 Cl 17 1.9735 1.100 0.675664 3.619216 0.021917 18 I 18 2.2500 1.100 2.598467 -1.090870 -0.008052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.024133 -0.002483 -0.003412 Ang= -2.81 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10068672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 598 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1776 380. Error on total polarization charges = 0.02539 SCF Done: E(RB3LYP) = -7855.51842787 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078763 0.000476889 0.000295161 2 6 0.001089009 0.002462061 -0.000299430 3 6 -0.000315737 0.000499658 0.000033307 4 6 0.000208808 -0.000735625 -0.000354563 5 6 -0.000146499 -0.002235010 0.000093966 6 6 0.000356806 -0.000528852 -0.000062580 7 1 -0.000078571 0.000039317 0.000007092 8 6 -0.001763236 0.014008571 0.000915154 9 1 0.000021691 -0.003986358 0.000558900 10 1 -0.000446199 -0.003989174 -0.000298113 11 1 -0.000058271 -0.000091372 0.000076807 12 1 -0.000057889 0.000030371 0.000087647 13 7 -0.001668883 -0.010699548 0.000191143 14 8 0.000741558 0.003650954 0.000089436 15 8 0.000549681 0.004038961 -0.000298486 16 1 -0.000136725 -0.000014783 -0.000040749 17 17 0.000750826 -0.007901324 -0.000390749 18 53 0.001032391 0.004975263 -0.000603942 ------------------------------------------------------------------- Cartesian Forces: Max 0.014008571 RMS 0.002993915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004886536 RMS 0.001215326 Search for a saddle point. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00434 0.00640 0.01347 0.01703 0.01813 Eigenvalues --- 0.02039 0.02085 0.02093 0.02182 0.02191 Eigenvalues --- 0.02221 0.02242 0.02272 0.02289 0.02779 Eigenvalues --- 0.03531 0.07811 0.09757 0.12296 0.15534 Eigenvalues --- 0.15997 0.16000 0.16000 0.16002 0.19062 Eigenvalues --- 0.22000 0.22981 0.24029 0.24985 0.24998 Eigenvalues --- 0.25000 0.25007 0.31551 0.32570 0.35723 Eigenvalues --- 0.35723 0.35993 0.35995 0.36570 0.37524 Eigenvalues --- 0.41961 0.42861 0.45999 0.46227 0.47490 Eigenvalues --- 0.48744 0.91137 0.91192 Eigenvectors required to have negative eigenvalues: D14 D16 D13 D15 R18 1 0.47036 0.46670 0.33976 0.33611 0.27676 R20 R15 D30 D33 D34 1 0.27647 0.26489 -0.15402 0.15384 -0.13323 RFO step: Lambda0=4.110430779D-03 Lambda=-5.01366544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06192789 RMS(Int)= 0.05348362 Iteration 2 RMS(Cart)= 0.05838219 RMS(Int)= 0.01336582 Iteration 3 RMS(Cart)= 0.01842189 RMS(Int)= 0.00055281 Iteration 4 RMS(Cart)= 0.00055587 RMS(Int)= 0.00021018 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00021018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 -0.00029 0.00000 -0.00036 -0.00036 2.63452 R2 2.61690 -0.00006 0.00000 -0.00004 -0.00003 2.61687 R3 2.04142 0.00014 0.00000 -0.00048 -0.00048 2.04094 R4 2.63510 -0.00036 0.00000 -0.00011 -0.00011 2.63499 R5 2.77102 0.00034 0.00000 0.00144 0.00144 2.77245 R6 2.61670 -0.00002 0.00000 -0.00066 -0.00067 2.61603 R7 2.04161 0.00009 0.00000 0.00008 0.00008 2.04169 R8 2.65466 -0.00019 0.00000 0.00005 0.00004 2.65470 R9 2.04675 -0.00001 0.00000 -0.00023 -0.00023 2.04652 R10 2.65456 -0.00023 0.00000 -0.00047 -0.00046 2.65410 R11 2.76740 -0.00046 0.00000 -0.00400 -0.00400 2.76340 R12 2.04677 -0.00001 0.00000 -0.00010 -0.00010 2.04667 R13 2.02613 -0.00014 0.00000 0.00002 0.00014 2.02627 R14 2.02608 -0.00021 0.00000 0.00029 0.00047 2.02654 R15 4.79829 0.00489 0.00000 0.12602 0.12603 4.92432 R16 4.92540 0.00016 0.00000 -0.08314 -0.08309 4.84231 R17 4.98103 0.00154 0.00000 0.05249 0.05246 5.03349 R18 5.26279 0.00254 0.00000 -0.02044 -0.02049 5.24230 R19 4.98086 0.00151 0.00000 0.05037 0.05034 5.03120 R20 5.26301 0.00256 0.00000 -0.01942 -0.01948 5.24353 R21 2.32091 -0.00055 0.00000 -0.00240 -0.00240 2.31851 R22 2.32142 -0.00069 0.00000 -0.00108 -0.00108 2.32035 A1 2.07272 -0.00012 0.00000 -0.00134 -0.00141 2.07131 A2 2.09178 0.00003 0.00000 0.00054 0.00056 2.09234 A3 2.11868 0.00009 0.00000 0.00077 0.00079 2.11946 A4 2.12628 0.00033 0.00000 0.00069 0.00061 2.12689 A5 2.07884 -0.00020 0.00000 0.00214 0.00218 2.08101 A6 2.07807 -0.00014 0.00000 -0.00282 -0.00279 2.07528 A7 2.07333 -0.00019 0.00000 0.00069 0.00058 2.07391 A8 2.09149 0.00004 0.00000 -0.00114 -0.00111 2.09039 A9 2.11836 0.00015 0.00000 0.00043 0.00046 2.11883 A10 2.10733 -0.00010 0.00000 -0.00155 -0.00164 2.10569 A11 2.08815 -0.00005 0.00000 0.00047 0.00051 2.08866 A12 2.08771 0.00015 0.00000 0.00108 0.00112 2.08884 A13 2.07876 0.00022 0.00000 0.00090 0.00080 2.07956 A14 2.10224 -0.00010 0.00000 0.00027 0.00028 2.10252 A15 2.10207 -0.00013 0.00000 -0.00097 -0.00096 2.10111 A16 2.10792 -0.00016 0.00000 0.00039 0.00033 2.10825 A17 2.08768 0.00000 0.00000 -0.00075 -0.00072 2.08696 A18 2.08758 0.00016 0.00000 0.00036 0.00039 2.08797 A19 2.10361 -0.00000 0.00000 -0.00254 -0.00357 2.10005 A20 2.10366 -0.00002 0.00000 -0.00261 -0.00364 2.10002 A21 1.68886 -0.00155 0.00000 -0.01025 -0.01036 1.67850 A22 1.75339 0.00183 0.00000 0.01606 0.01597 1.76937 A23 2.06775 -0.00060 0.00000 -0.00532 -0.00660 2.06115 A24 2.84093 -0.00028 0.00000 -0.00581 -0.00561 2.83531 A25 2.43636 0.00054 0.00000 0.00469 0.00482 2.44118 A26 2.43634 0.00054 0.00000 0.00526 0.00540 2.44174 A27 2.06269 -0.00020 0.00000 0.00155 0.00154 2.06424 A28 2.06154 -0.00007 0.00000 -0.00465 -0.00465 2.05689 A29 2.15671 0.00077 0.00000 0.00345 0.00345 2.16016 A30 0.71415 -0.00043 0.00000 -0.00883 -0.00896 0.70519 A31 0.67432 -0.00052 0.00000 0.00160 0.00139 0.67571 D1 0.00131 0.00010 0.00000 0.01523 0.01524 0.01655 D2 -3.13912 0.00004 0.00000 0.01118 0.01118 -3.12794 D3 3.13950 0.00004 0.00000 0.00606 0.00606 -3.13762 D4 -0.00093 -0.00002 0.00000 0.00200 0.00200 0.00107 D5 -0.00695 -0.00004 0.00000 -0.02427 -0.02427 -0.03122 D6 3.13443 -0.00003 0.00000 -0.02614 -0.02614 3.10829 D7 3.13809 0.00002 0.00000 -0.01495 -0.01494 3.12315 D8 -0.00371 0.00003 0.00000 -0.01681 -0.01681 -0.02052 D9 0.00521 -0.00020 0.00000 0.01192 0.01193 0.01714 D10 -3.13794 -0.00003 0.00000 0.00173 0.00174 -3.13620 D11 -3.13754 -0.00014 0.00000 0.01598 0.01598 -3.12156 D12 0.00250 0.00003 0.00000 0.00579 0.00579 0.00829 D13 -0.04405 -0.00368 0.00000 -0.45814 -0.45814 -0.50219 D14 3.02829 0.00410 0.00000 -0.45256 -0.45256 2.57574 D15 3.09867 -0.00374 0.00000 -0.46208 -0.46208 2.63659 D16 -0.11217 0.00405 0.00000 -0.45650 -0.45650 -0.56867 D17 -0.00614 0.00024 0.00000 -0.03027 -0.03027 -0.03641 D18 3.13662 0.00016 0.00000 -0.02969 -0.02969 3.10693 D19 3.13703 0.00007 0.00000 -0.01991 -0.01990 3.11713 D20 -0.00339 -0.00001 0.00000 -0.01933 -0.01933 -0.02272 D21 0.00067 -0.00018 0.00000 0.02144 0.02144 0.02211 D22 -3.12463 0.00002 0.00000 0.00745 0.00745 -3.11718 D23 3.14110 -0.00010 0.00000 0.02086 0.02087 -3.12122 D24 0.01580 0.00010 0.00000 0.00688 0.00687 0.02267 D25 0.00602 0.00008 0.00000 0.00643 0.00643 0.01245 D26 -3.13537 0.00007 0.00000 0.00830 0.00830 -3.12707 D27 3.13132 -0.00012 0.00000 0.02043 0.02042 -3.13144 D28 -0.01006 -0.00013 0.00000 0.02230 0.02230 0.01223 D29 0.06134 0.00254 0.00000 0.05309 0.05298 0.11432 D30 3.06387 -0.00274 0.00000 -0.03599 -0.03588 3.02799 D31 1.56265 -0.00010 0.00000 0.00921 0.00921 1.57186 D32 -1.57891 -0.00009 0.00000 0.00884 0.00883 -1.57008 D33 -3.06374 0.00275 0.00000 0.03890 0.03880 -3.02495 D34 -0.06121 -0.00254 0.00000 -0.05018 -0.05006 -0.11128 D35 -1.56243 0.00011 0.00000 -0.00498 -0.00498 -1.56741 D36 1.57919 0.00012 0.00000 -0.00536 -0.00536 1.57384 D37 0.37906 0.00043 0.00000 0.00570 0.00550 0.38456 D38 0.18509 -0.00049 0.00000 -0.01110 -0.01122 0.17387 D39 0.57179 0.00033 0.00000 0.00488 0.00473 0.57652 D40 -0.18374 0.00049 0.00000 0.01072 0.01085 -0.17288 D41 -0.37907 -0.00044 0.00000 -0.00535 -0.00516 -0.38423 D42 -0.18508 0.00049 0.00000 0.01101 0.01113 -0.17395 D43 0.18374 -0.00049 0.00000 -0.01051 -0.01066 0.17308 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.864274 0.001800 NO RMS Displacement 0.133866 0.001200 NO Predicted change in Energy=-4.441806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005309 -0.011569 0.002266 2 6 0 -0.006069 0.004311 1.396304 3 6 0 1.177575 0.036092 2.132691 4 6 0 2.384311 0.073002 1.455317 5 6 0 2.418966 0.034423 0.051465 6 6 0 1.209974 -0.015240 -0.661599 7 1 0 1.227866 -0.058873 -1.743620 8 6 0 3.696993 0.042898 -0.659151 9 1 0 4.618876 -0.027047 -0.116039 10 1 0 3.725994 -0.091269 -1.722730 11 1 0 3.310725 0.130561 2.013232 12 1 0 1.137668 0.042552 3.212350 13 7 0 -1.286543 -0.009106 2.112297 14 8 0 -2.264540 0.488375 1.563363 15 8 0 -1.330339 -0.579636 3.198691 16 1 0 -0.941331 -0.032478 -0.536131 17 17 0 3.998002 -2.544656 -0.725106 18 53 0 4.083873 2.556371 -0.973587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.437252 1.394378 0.000000 4 C 2.797998 2.392095 1.384345 0.000000 5 C 2.425210 2.773138 2.423335 1.404809 0.000000 6 C 1.384790 2.390420 2.794949 2.422433 1.404488 7 H 2.138008 3.374272 3.877800 3.404108 2.156329 8 C 3.761313 4.235451 3.760571 2.488978 1.462326 9 H 4.625724 4.866033 4.111365 2.733578 2.207134 10 H 4.111518 4.864751 4.623303 3.453560 2.207235 11 H 3.880756 3.376043 2.138580 1.082971 2.157083 12 H 3.407926 2.146536 1.080415 2.154579 3.410716 13 N 2.468562 1.467119 2.464617 3.730085 4.240250 14 O 2.791253 2.315798 3.518075 4.668622 4.942382 15 O 3.506500 2.311555 2.793763 4.154987 4.933497 16 H 1.080021 2.147178 3.408383 3.877742 3.411941 17 Cl 4.792922 5.199057 4.773057 3.769665 3.122189 18 I 4.926257 5.371873 4.944425 3.867196 3.191061 6 7 8 9 10 6 C 0.000000 7 H 1.083049 0.000000 8 C 2.487699 2.698706 0.000000 9 H 3.452302 3.761514 1.072256 0.000000 10 H 2.731691 2.498425 1.072400 1.839244 0.000000 11 H 3.404282 4.299783 2.701577 2.503975 3.765510 12 H 3.875054 4.957828 4.640976 4.816827 5.574258 13 N 3.731907 4.603567 5.702565 6.311876 6.311870 14 O 4.156481 4.840715 6.377922 7.104046 6.857178 15 O 4.655489 5.589459 6.367461 6.832712 7.072863 16 H 2.155030 2.482769 4.640566 5.576057 4.816159 17 Cl 3.764981 3.858775 2.605838 2.663608 2.662396 18 I 3.869084 3.948319 2.562439 2.774106 2.774759 11 12 13 14 15 11 H 0.000000 12 H 2.483507 0.000000 13 N 4.600456 2.662627 0.000000 14 O 5.604819 3.806959 1.226905 0.000000 15 O 4.842434 2.545263 1.227874 2.165105 0.000000 16 H 4.960425 4.287070 2.670934 2.535754 3.794681 17 Cl 3.889426 5.511689 6.512010 7.325012 6.902804 18 I 3.924716 5.702760 6.704157 7.142484 7.520382 16 17 18 16 H 0.000000 17 Cl 5.544705 0.000000 18 I 5.669760 5.107797 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.070335 -0.123169 1.219540 2 6 0 -2.718950 -0.289402 -0.003268 3 6 0 -2.087956 -0.010608 -1.215048 4 6 0 -0.773760 0.424171 -1.198746 5 6 0 -0.100604 0.623891 0.017996 6 6 0 -0.769271 0.351031 1.222579 7 1 0 -0.262343 0.515113 2.165498 8 6 0 1.277667 1.112349 0.031325 9 1 0 1.751243 1.421648 -0.879605 10 1 0 1.754289 1.363034 0.958703 11 1 0 -0.260159 0.613704 -2.133153 12 1 0 -2.624346 -0.146776 -2.142971 13 7 0 -4.103414 -0.774608 -0.019821 14 8 0 -4.474944 -1.502884 0.894988 15 8 0 -4.841931 -0.371344 -0.914050 16 1 0 -2.588483 -0.352363 2.139017 17 17 0 0.676003 3.646397 0.114958 18 53 0 2.593508 -1.085219 -0.041827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6286831 0.2343492 0.1854841 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1158.5498013839 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.070335 -0.123169 1.219540 2 C 2 1.9255 1.100 -2.718950 -0.289402 -0.003268 3 C 3 1.9255 1.100 -2.087956 -0.010608 -1.215048 4 C 4 1.9255 1.100 -0.773760 0.424171 -1.198746 5 C 5 1.9255 1.100 -0.100604 0.623891 0.017996 6 C 6 1.9255 1.100 -0.769271 0.351031 1.222579 7 H 7 1.4430 1.100 -0.262343 0.515113 2.165498 8 C 8 1.9255 1.100 1.277667 1.112349 0.031325 9 H 9 1.4430 1.100 1.751243 1.421648 -0.879605 10 H 10 1.4430 1.100 1.754289 1.363034 0.958703 11 H 11 1.4430 1.100 -0.260159 0.613704 -2.133153 12 H 12 1.4430 1.100 -2.624346 -0.146776 -2.142971 13 N 13 1.8300 1.100 -4.103414 -0.774608 -0.019821 14 O 14 1.7500 1.100 -4.474944 -1.502884 0.894988 15 O 15 1.7500 1.100 -4.841931 -0.371344 -0.914050 16 H 16 1.4430 1.100 -2.588483 -0.352363 2.139017 17 Cl 17 1.9735 1.100 0.676003 3.646397 0.114958 18 I 18 2.2500 1.100 2.593508 -1.085219 -0.041827 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999726 -0.023255 -0.002572 -0.000328 Ang= -2.68 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10134732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1142 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 608 509. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -7855.51808925 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001277591 0.001204036 0.002068529 2 6 0.002406279 0.002683239 0.000296138 3 6 -0.002255618 -0.000642535 0.000311944 4 6 0.000246691 -0.001186865 -0.000972482 5 6 -0.001420207 -0.001775751 0.000900849 6 6 0.000638456 -0.000936658 0.000092190 7 1 -0.000051477 0.000340103 -0.000069046 8 6 -0.000429982 0.018026985 -0.000489267 9 1 0.000130505 -0.004598117 0.000782111 10 1 -0.000462299 -0.004595284 -0.000141840 11 1 0.000042640 -0.000517198 0.000111648 12 1 0.000114728 0.000115896 0.000733270 13 7 -0.003826160 -0.009302517 -0.002964912 14 8 0.001837922 0.002012917 -0.001054259 15 8 0.002952737 0.004478403 0.001990519 16 1 -0.000758103 -0.000024598 -0.000558299 17 17 0.001119642 -0.008586068 -0.000363640 18 53 0.000991839 0.003304012 -0.000673453 ------------------------------------------------------------------- Cartesian Forces: Max 0.018026985 RMS 0.003455556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766377 RMS 0.001460981 Search for a saddle point. Step number 6 out of a maximum of 106 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 --- 0.00119 0.00406 0.01347 0.01703 0.01814 Eigenvalues --- 0.02038 0.02084 0.02093 0.02183 0.02191 Eigenvalues --- 0.02221 0.02243 0.02272 0.02289 0.02778 Eigenvalues --- 0.03557 0.07801 0.09766 0.12286 0.15455 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.19028 Eigenvalues --- 0.22000 0.22979 0.24030 0.24997 0.25000 Eigenvalues --- 0.25002 0.25020 0.31520 0.32546 0.35723 Eigenvalues --- 0.35723 0.35993 0.35998 0.36577 0.37530 Eigenvalues --- 0.41961 0.42857 0.45999 0.46232 0.47490 Eigenvalues --- 0.48743 0.91138 0.91192 Eigenvectors required to have negative eigenvalues: R15 D15 R20 R18 D13 1 0.51139 -0.30144 0.30047 0.29899 -0.29043 D29 D33 D34 D30 D16 1 0.25504 0.25122 -0.24717 -0.24334 -0.20651 RFO step: Lambda0=7.819870288D-03 Lambda=-6.64813867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06208435 RMS(Int)= 0.05509673 Iteration 2 RMS(Cart)= 0.05835128 RMS(Int)= 0.01563514 Iteration 3 RMS(Cart)= 0.02122793 RMS(Int)= 0.00090917 Iteration 4 RMS(Cart)= 0.00083120 RMS(Int)= 0.00038246 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00038245 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 -0.00150 0.00000 0.00004 0.00005 2.63457 R2 2.61687 0.00046 0.00000 -0.00002 -0.00000 2.61687 R3 2.04094 0.00094 0.00000 0.00073 0.00073 2.04167 R4 2.63499 -0.00144 0.00000 -0.00033 -0.00034 2.63466 R5 2.77245 -0.00181 0.00000 -0.00092 -0.00092 2.77154 R6 2.61603 0.00063 0.00000 0.00074 0.00073 2.61676 R7 2.04169 0.00073 0.00000 -0.00002 -0.00002 2.04167 R8 2.65470 -0.00011 0.00000 -0.00018 -0.00019 2.65452 R9 2.04652 0.00007 0.00000 0.00019 0.00019 2.04671 R10 2.65410 -0.00007 0.00000 0.00018 0.00019 2.65429 R11 2.76340 0.00163 0.00000 0.00378 0.00378 2.76717 R12 2.04667 0.00006 0.00000 0.00008 0.00008 2.04675 R13 2.02627 0.00021 0.00000 -0.00100 -0.00073 2.02554 R14 2.02654 0.00005 0.00000 -0.00147 -0.00105 2.02549 R15 4.92432 0.00577 0.00000 -0.12727 -0.12718 4.79714 R16 4.84231 -0.00111 0.00000 0.08502 0.08497 4.92728 R17 5.03349 0.00147 0.00000 -0.02731 -0.02743 5.00606 R18 5.24230 0.00234 0.00000 -0.00456 -0.00459 5.23771 R19 5.03120 0.00140 0.00000 -0.02528 -0.02540 5.00580 R20 5.24353 0.00234 0.00000 -0.00569 -0.00574 5.23780 R21 2.31851 -0.00017 0.00000 0.00165 0.00165 2.32016 R22 2.32035 -0.00043 0.00000 0.00019 0.00019 2.32053 A1 2.07131 -0.00057 0.00000 0.00140 0.00134 2.07265 A2 2.09234 0.00040 0.00000 -0.00080 -0.00078 2.09156 A3 2.11946 0.00017 0.00000 -0.00051 -0.00050 2.11897 A4 2.12689 0.00156 0.00000 -0.00002 -0.00010 2.12679 A5 2.08101 -0.00142 0.00000 -0.00262 -0.00259 2.07842 A6 2.07528 -0.00014 0.00000 0.00266 0.00269 2.07796 A7 2.07391 -0.00086 0.00000 -0.00089 -0.00100 2.07291 A8 2.09039 0.00058 0.00000 0.00081 0.00085 2.09124 A9 2.11883 0.00029 0.00000 0.00016 0.00020 2.11902 A10 2.10569 0.00011 0.00000 0.00171 0.00161 2.10730 A11 2.08866 -0.00013 0.00000 -0.00090 -0.00086 2.08780 A12 2.08884 0.00003 0.00000 -0.00080 -0.00075 2.08808 A13 2.07956 -0.00009 0.00000 -0.00035 -0.00049 2.07906 A14 2.10252 0.00001 0.00000 -0.00036 -0.00040 2.10212 A15 2.10111 0.00008 0.00000 0.00067 0.00063 2.10174 A16 2.10825 -0.00012 0.00000 -0.00063 -0.00068 2.10757 A17 2.08696 0.00002 0.00000 0.00066 0.00069 2.08765 A18 2.08797 0.00010 0.00000 -0.00003 -0.00001 2.08796 A19 2.10005 -0.00024 0.00000 0.00865 0.00705 2.10709 A20 2.10002 -0.00028 0.00000 0.00868 0.00708 2.10710 A21 1.67850 -0.00165 0.00000 0.00456 0.00417 1.68268 A22 1.76937 0.00200 0.00000 -0.01018 -0.01033 1.75904 A23 2.06115 -0.00073 0.00000 0.00474 0.00238 2.06353 A24 2.83531 -0.00036 0.00000 0.00562 0.00616 2.84147 A25 2.44118 0.00043 0.00000 -0.00439 -0.00407 2.43711 A26 2.44174 0.00047 0.00000 -0.00487 -0.00454 2.43720 A27 2.06424 -0.00221 0.00000 -0.00169 -0.00217 2.06206 A28 2.05689 -0.00058 0.00000 0.00516 0.00468 2.06157 A29 2.16016 0.00321 0.00000 -0.00016 -0.00064 2.15952 A30 0.70519 -0.00032 0.00000 0.00444 0.00409 0.70927 A31 0.67571 -0.00042 0.00000 0.00126 0.00088 0.67659 D1 0.01655 -0.00015 0.00000 -0.01733 -0.01732 -0.00077 D2 -3.12794 -0.00005 0.00000 -0.00929 -0.00929 -3.13724 D3 -3.13762 0.00001 0.00000 -0.00932 -0.00932 3.13625 D4 0.00107 0.00010 0.00000 -0.00128 -0.00129 -0.00022 D5 -0.03122 0.00022 0.00000 0.02105 0.02104 -0.01018 D6 3.10829 0.00025 0.00000 0.02477 0.02476 3.13306 D7 3.12315 0.00006 0.00000 0.01291 0.01291 3.13606 D8 -0.02052 0.00009 0.00000 0.01663 0.01663 -0.00389 D9 0.01714 -0.00025 0.00000 -0.00864 -0.00864 0.00850 D10 -3.13620 0.00010 0.00000 -0.00123 -0.00123 -3.13742 D11 -3.12156 -0.00035 0.00000 -0.01665 -0.01666 -3.13822 D12 0.00829 0.00000 0.00000 -0.00924 -0.00925 -0.00096 D13 -0.50219 -0.00173 0.00000 0.43235 0.43235 -0.06984 D14 2.57574 0.00547 0.00000 0.48777 0.48777 3.06351 D15 2.63659 -0.00164 0.00000 0.44015 0.44015 3.07674 D16 -0.56867 0.00556 0.00000 0.49557 0.49557 -0.07310 D17 -0.03641 0.00058 0.00000 0.03106 0.03106 -0.00534 D18 3.10693 0.00045 0.00000 0.02848 0.02848 3.13540 D19 3.11713 0.00022 0.00000 0.02353 0.02353 3.14066 D20 -0.02272 0.00009 0.00000 0.02094 0.02094 -0.00178 D21 0.02211 -0.00051 0.00000 -0.02737 -0.02737 -0.00526 D22 -3.11718 -0.00012 0.00000 -0.00494 -0.00496 -3.12214 D23 -3.12122 -0.00037 0.00000 -0.02479 -0.02478 3.13718 D24 0.02267 0.00001 0.00000 -0.00236 -0.00237 0.02030 D25 0.01245 0.00011 0.00000 0.00075 0.00074 0.01319 D26 -3.12707 0.00007 0.00000 -0.00297 -0.00298 -3.13005 D27 -3.13144 -0.00028 0.00000 -0.02166 -0.02167 3.13008 D28 0.01223 -0.00031 0.00000 -0.02538 -0.02539 -0.01316 D29 0.11432 0.00309 0.00000 -0.07089 -0.07107 0.04326 D30 3.02799 -0.00343 0.00000 0.04248 0.04266 3.07066 D31 1.57186 -0.00016 0.00000 -0.01482 -0.01483 1.55703 D32 -1.57008 -0.00016 0.00000 -0.01451 -0.01452 -1.58460 D33 -3.02495 0.00348 0.00000 -0.04819 -0.04836 -3.07331 D34 -0.11128 -0.00304 0.00000 0.06518 0.06537 -0.04590 D35 -1.56741 0.00023 0.00000 0.00788 0.00788 -1.55953 D36 1.57384 0.00024 0.00000 0.00820 0.00818 1.58202 D37 0.38456 0.00041 0.00000 -0.00437 -0.00486 0.37971 D38 0.17387 -0.00064 0.00000 0.01559 0.01525 0.18912 D39 0.57652 0.00033 0.00000 -0.00269 -0.00320 0.57332 D40 -0.17288 0.00064 0.00000 -0.01545 -0.01510 -0.18799 D41 -0.38423 -0.00045 0.00000 0.00406 0.00455 -0.37968 D42 -0.17395 0.00063 0.00000 -0.01553 -0.01519 -0.18914 D43 0.17308 -0.00063 0.00000 0.01529 0.01494 0.18802 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.907807 0.001800 NO RMS Displacement 0.135869 0.001200 NO Predicted change in Energy=-6.256156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005476 0.001564 0.001840 2 6 0 -0.006936 -0.000358 1.395993 3 6 0 1.176485 0.003562 2.133078 4 6 0 2.383812 0.019848 1.455162 5 6 0 2.418735 0.025765 0.050899 6 6 0 1.209241 0.008480 -0.663029 7 1 0 1.226676 0.002014 -1.745962 8 6 0 3.699198 0.018445 -0.659457 9 1 0 4.624298 -0.031336 -0.120368 10 1 0 3.731773 -0.042402 -1.729076 11 1 0 3.311506 0.028911 2.014044 12 1 0 1.136977 -0.001993 3.212747 13 7 0 -1.289318 -0.013256 2.107570 14 8 0 -2.320402 0.053612 1.444374 15 8 0 -1.270724 -0.099245 3.332388 16 1 0 -0.942055 -0.006610 -0.536704 17 17 0 3.943278 -2.505562 -0.777718 18 53 0 4.129626 2.577272 -0.915770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394155 0.000000 3 C 2.437050 1.394200 0.000000 4 C 2.796636 2.391565 1.384728 0.000000 5 C 2.424828 2.773777 2.424695 1.404709 0.000000 6 C 1.384788 2.391388 2.796303 2.422081 1.404588 7 H 2.138460 3.375453 3.879364 3.403891 2.156450 8 C 3.763271 4.238001 3.763317 2.490353 1.464324 9 H 4.631504 4.873258 4.119060 2.739470 2.212940 10 H 4.118863 4.872963 4.631181 3.458359 2.212923 11 H 3.879701 3.375633 2.138486 1.083073 2.156615 12 H 3.408098 2.146889 1.080406 2.155036 3.411884 13 N 2.466287 1.466634 2.465993 3.730766 4.240410 14 O 2.728093 2.314601 3.564412 4.704347 4.939834 15 O 3.564206 2.314426 2.727224 4.110206 4.939221 16 H 1.080406 2.147046 3.408233 3.876806 3.411926 17 Cl 4.741946 5.158029 4.735354 3.714213 3.068950 18 I 4.957354 5.394402 4.963920 3.899949 3.220526 6 7 8 9 10 6 C 0.000000 7 H 1.083092 0.000000 8 C 2.489979 2.700764 0.000000 9 H 3.458133 3.766630 1.071870 0.000000 10 H 2.739016 2.505547 1.071843 1.839746 0.000000 11 H 3.403917 4.299405 2.701486 2.506546 3.767315 12 H 3.876464 4.959521 4.643206 4.824099 5.581775 13 N 3.730884 4.602192 5.704625 6.319407 6.319182 14 O 4.111151 4.771024 6.376749 7.119304 6.834385 15 O 4.703742 5.660115 6.375642 6.832088 7.116644 16 H 2.155055 2.483098 4.642944 5.581957 4.823660 17 Cl 3.715981 3.821696 2.538537 2.649093 2.648957 18 I 3.897592 3.968412 2.607405 2.771678 2.771723 11 12 13 14 15 11 H 0.000000 12 H 2.483227 0.000000 13 N 4.601968 2.666168 0.000000 14 O 5.660699 3.883774 1.227776 0.000000 15 O 4.769831 2.412632 1.227973 2.165591 0.000000 16 H 4.959875 4.287281 2.666987 2.414153 3.884132 17 Cl 3.823170 5.483338 6.474299 7.121850 7.061809 18 I 3.968284 5.714299 6.724313 7.317240 7.373899 16 17 18 16 H 0.000000 17 Cl 5.492662 0.000000 18 I 5.704568 5.088122 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.085170 -0.066024 1.219467 2 6 0 -2.725760 -0.281422 0.000075 3 6 0 -2.091000 -0.039445 -1.217431 4 6 0 -0.784110 0.418188 -1.208280 5 6 0 -0.110063 0.641589 0.003726 6 6 0 -0.781393 0.400636 1.213736 7 1 0 -0.273145 0.580391 2.153130 8 6 0 1.263642 1.148714 0.006174 9 1 0 1.758791 1.393302 -0.912472 10 1 0 1.759636 1.382114 0.927240 11 1 0 -0.275799 0.605188 -2.146203 12 1 0 -2.619973 -0.214116 -2.143149 13 7 0 -4.108506 -0.770320 -0.002272 14 8 0 -4.627928 -1.043934 1.076046 15 8 0 -4.683778 -0.874282 -1.082167 16 1 0 -2.609787 -0.259727 2.143877 17 17 0 0.655863 3.613372 0.021621 18 53 0 2.608433 -1.085093 -0.008112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6327736 0.2322441 0.1859399 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1157.8122343908 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.085170 -0.066024 1.219467 2 C 2 1.9255 1.100 -2.725760 -0.281422 0.000075 3 C 3 1.9255 1.100 -2.091000 -0.039445 -1.217431 4 C 4 1.9255 1.100 -0.784110 0.418188 -1.208280 5 C 5 1.9255 1.100 -0.110063 0.641589 0.003726 6 C 6 1.9255 1.100 -0.781393 0.400636 1.213736 7 H 7 1.4430 1.100 -0.273145 0.580391 2.153130 8 C 8 1.9255 1.100 1.263642 1.148714 0.006174 9 H 9 1.4430 1.100 1.758791 1.393302 -0.912472 10 H 10 1.4430 1.100 1.759636 1.382114 0.927240 11 H 11 1.4430 1.100 -0.275799 0.605188 -2.146203 12 H 12 1.4430 1.100 -2.619973 -0.214116 -2.143149 13 N 13 1.8300 1.100 -4.108506 -0.770320 -0.002272 14 O 14 1.7500 1.100 -4.627928 -1.043934 1.076046 15 O 15 1.7500 1.100 -4.683778 -0.874282 -1.082167 16 H 16 1.4430 1.100 -2.609787 -0.259727 2.143877 17 Cl 17 1.9735 1.100 0.655863 3.613372 0.021621 18 I 18 2.2500 1.100 2.608433 -1.085093 -0.008112 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999725 0.023279 0.002581 -0.001131 Ang= 2.69 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10057683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1142 892. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 777 500. Error on total polarization charges = 0.02537 SCF Done: E(RB3LYP) = -7855.51850452 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116676 0.000003992 0.000172569 2 6 0.000755026 0.000076984 -0.000359258 3 6 -0.000224527 0.000419220 0.000034479 4 6 0.000244876 -0.000112704 -0.000240739 5 6 0.000175068 -0.002918797 -0.000038863 6 6 0.000223959 0.000106445 -0.000128503 7 1 -0.000043259 0.000114800 0.000010284 8 6 -0.001483495 0.014165182 0.000776723 9 1 0.000022016 -0.004865166 0.001042905 10 1 -0.000851276 -0.004856082 -0.000541590 11 1 -0.000023020 -0.000081169 0.000031882 12 1 0.000009321 -0.000117003 0.000042465 13 7 -0.000652507 -0.001273709 0.000450358 14 8 0.000268145 0.000315369 0.000105353 15 8 0.000035788 0.000673037 -0.000386096 16 1 -0.000045200 -0.000053918 -0.000024745 17 17 0.000880513 -0.007353267 -0.000456601 18 53 0.000825249 0.005756788 -0.000490622 ------------------------------------------------------------------- Cartesian Forces: Max 0.014165182 RMS 0.002563085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081268 RMS 0.000925473 Search for a saddle point. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00453 0.01057 0.01345 0.01800 Eigenvalues --- 0.01848 0.02039 0.02117 0.02174 0.02194 Eigenvalues --- 0.02226 0.02244 0.02263 0.02278 0.02732 Eigenvalues --- 0.03434 0.07813 0.10572 0.12203 0.15535 Eigenvalues --- 0.15995 0.16000 0.16000 0.16002 0.18795 Eigenvalues --- 0.22001 0.22988 0.24015 0.24996 0.25000 Eigenvalues --- 0.25004 0.25040 0.31553 0.32555 0.35723 Eigenvalues --- 0.35723 0.35993 0.35999 0.36553 0.37539 Eigenvalues --- 0.41966 0.42860 0.45999 0.46229 0.47490 Eigenvalues --- 0.48750 0.91099 0.91191 Eigenvectors required to have negative eigenvalues: D15 D13 R15 D16 D14 1 0.39907 0.38051 -0.37498 0.36028 0.34173 D29 D33 D34 R20 R18 1 -0.23806 -0.21791 0.21463 -0.20399 -0.20105 RFO step: Lambda0=6.612781155D-03 Lambda=-4.52203837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06051658 RMS(Int)= 0.04877925 Iteration 2 RMS(Cart)= 0.05814900 RMS(Int)= 0.00937578 Iteration 3 RMS(Cart)= 0.01232056 RMS(Int)= 0.00025140 Iteration 4 RMS(Cart)= 0.00027128 RMS(Int)= 0.00004226 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 -0.00014 0.00000 0.00252 0.00252 2.63709 R2 2.61687 -0.00002 0.00000 -0.00127 -0.00127 2.61560 R3 2.04167 0.00005 0.00000 -0.00161 -0.00161 2.04006 R4 2.63466 -0.00015 0.00000 0.00207 0.00207 2.63672 R5 2.77154 0.00039 0.00000 0.00716 0.00716 2.77870 R6 2.61676 0.00001 0.00000 -0.00095 -0.00095 2.61581 R7 2.04167 0.00004 0.00000 -0.00187 -0.00187 2.03980 R8 2.65452 -0.00019 0.00000 -0.00106 -0.00106 2.65345 R9 2.04671 -0.00000 0.00000 -0.00002 -0.00002 2.04669 R10 2.65429 -0.00012 0.00000 -0.00073 -0.00073 2.65355 R11 2.76717 -0.00071 0.00000 -0.00689 -0.00689 2.76028 R12 2.04675 -0.00001 0.00000 -0.00011 -0.00011 2.04664 R13 2.02554 -0.00005 0.00000 0.00162 0.00153 2.02707 R14 2.02549 -0.00009 0.00000 0.00178 0.00169 2.02718 R15 4.79714 0.00508 0.00000 0.01594 0.01597 4.81311 R16 4.92728 -0.00010 0.00000 0.10611 0.10608 5.03337 R17 5.00606 0.00116 0.00000 0.00296 0.00295 5.00901 R18 5.23771 0.00308 0.00000 0.11461 0.11466 5.35237 R19 5.00580 0.00114 0.00000 0.00620 0.00619 5.01199 R20 5.23780 0.00310 0.00000 0.11284 0.11288 5.35068 R21 2.32016 -0.00026 0.00000 0.00036 0.00036 2.32052 R22 2.32053 -0.00043 0.00000 -0.00075 -0.00075 2.31978 A1 2.07265 -0.00008 0.00000 0.00297 0.00292 2.07557 A2 2.09156 0.00004 0.00000 -0.00263 -0.00261 2.08896 A3 2.11897 0.00004 0.00000 -0.00033 -0.00031 2.11866 A4 2.12679 0.00020 0.00000 -0.00373 -0.00377 2.12301 A5 2.07842 -0.00016 0.00000 0.00123 0.00126 2.07968 A6 2.07796 -0.00004 0.00000 0.00250 0.00252 2.08049 A7 2.07291 -0.00011 0.00000 0.00171 0.00165 2.07457 A8 2.09124 0.00006 0.00000 -0.00165 -0.00164 2.08960 A9 2.11902 0.00005 0.00000 -0.00002 -0.00001 2.11901 A10 2.10730 -0.00010 0.00000 -0.00083 -0.00087 2.10643 A11 2.08780 0.00001 0.00000 -0.00021 -0.00018 2.08762 A12 2.08808 0.00009 0.00000 0.00104 0.00106 2.08914 A13 2.07906 0.00023 0.00000 0.00220 0.00215 2.08121 A14 2.10212 -0.00014 0.00000 -0.00163 -0.00162 2.10050 A15 2.10174 -0.00009 0.00000 -0.00078 -0.00077 2.10097 A16 2.10757 -0.00013 0.00000 -0.00208 -0.00213 2.10545 A17 2.08765 0.00003 0.00000 0.00057 0.00059 2.08824 A18 2.08796 0.00011 0.00000 0.00152 0.00154 2.08950 A19 2.10709 -0.00013 0.00000 -0.00200 -0.00202 2.10507 A20 2.10710 -0.00014 0.00000 -0.00175 -0.00178 2.10532 A21 1.68268 -0.00090 0.00000 -0.00373 -0.00372 1.67895 A22 1.75904 0.00111 0.00000 -0.00063 -0.00057 1.75847 A23 2.06353 -0.00024 0.00000 0.00206 0.00199 2.06551 A24 2.84147 -0.00021 0.00000 0.00435 0.00429 2.84576 A25 2.43711 0.00044 0.00000 0.00748 0.00736 2.44447 A26 2.43720 0.00044 0.00000 0.00671 0.00660 2.44380 A27 2.06206 -0.00009 0.00000 0.00479 0.00473 2.06680 A28 2.06157 0.00002 0.00000 0.00635 0.00629 2.06786 A29 2.15952 0.00007 0.00000 -0.01100 -0.01106 2.14847 A30 0.70927 -0.00025 0.00000 0.00040 0.00035 0.70962 A31 0.67659 -0.00049 0.00000 -0.01426 -0.01399 0.66261 D1 -0.00077 -0.00001 0.00000 -0.00780 -0.00781 -0.00859 D2 -3.13724 -0.00006 0.00000 -0.00948 -0.00950 3.13645 D3 3.13625 0.00003 0.00000 -0.00653 -0.00654 3.12971 D4 -0.00022 -0.00002 0.00000 -0.00821 -0.00822 -0.00844 D5 -0.01018 0.00013 0.00000 0.02023 0.02022 0.01004 D6 3.13306 0.00006 0.00000 0.01801 0.01801 -3.13212 D7 3.13606 0.00009 0.00000 0.01895 0.01893 -3.12819 D8 -0.00389 0.00002 0.00000 0.01672 0.01672 0.01283 D9 0.00850 -0.00013 0.00000 -0.01287 -0.01288 -0.00438 D10 -3.13742 0.00005 0.00000 -0.00559 -0.00559 3.14017 D11 -3.13822 -0.00007 0.00000 -0.01119 -0.01121 3.13376 D12 -0.00096 0.00010 0.00000 -0.00391 -0.00391 -0.00488 D13 -0.06984 -0.00030 0.00000 0.42554 0.42554 0.35570 D14 3.06351 0.00068 0.00000 0.44527 0.44527 -2.77441 D15 3.07674 -0.00035 0.00000 0.42392 0.42392 -2.78253 D16 -0.07310 0.00062 0.00000 0.44365 0.44365 0.37055 D17 -0.00534 0.00015 0.00000 0.02130 0.02131 0.01597 D18 3.13540 0.00014 0.00000 0.02376 0.02377 -3.12401 D19 3.14066 -0.00003 0.00000 0.01390 0.01389 -3.12863 D20 -0.00178 -0.00003 0.00000 0.01636 0.01636 0.01458 D21 -0.00526 -0.00003 0.00000 -0.00928 -0.00927 -0.01452 D22 -3.12214 -0.00000 0.00000 0.00005 0.00007 -3.12207 D23 3.13718 -0.00003 0.00000 -0.01174 -0.01173 3.12545 D24 0.02030 0.00000 0.00000 -0.00241 -0.00240 0.01790 D25 0.01319 -0.00011 0.00000 -0.01196 -0.01194 0.00125 D26 -3.13005 -0.00004 0.00000 -0.00974 -0.00973 -3.13978 D27 3.13008 -0.00014 0.00000 -0.02130 -0.02129 3.10879 D28 -0.01316 -0.00008 0.00000 -0.01908 -0.01908 -0.03224 D29 0.04326 0.00264 0.00000 -0.00285 -0.00287 0.04038 D30 3.07066 -0.00264 0.00000 -0.02026 -0.02023 3.05043 D31 1.55703 -0.00000 0.00000 -0.01253 -0.01252 1.54451 D32 -1.58460 0.00000 0.00000 -0.01210 -0.01209 -1.59670 D33 -3.07331 0.00267 0.00000 0.00656 0.00652 -3.06678 D34 -0.04590 -0.00262 0.00000 -0.01085 -0.01083 -0.05674 D35 -1.55953 0.00003 0.00000 -0.00312 -0.00312 -1.56266 D36 1.58202 0.00003 0.00000 -0.00269 -0.00269 1.57933 D37 0.37971 0.00028 0.00000 -0.00205 -0.00205 0.37766 D38 0.18912 -0.00054 0.00000 -0.00026 -0.00025 0.18886 D39 0.57332 0.00022 0.00000 -0.00193 -0.00190 0.57142 D40 -0.18799 0.00054 0.00000 0.00065 0.00063 -0.18735 D41 -0.37968 -0.00029 0.00000 0.00170 0.00169 -0.37799 D42 -0.18914 0.00054 0.00000 0.00036 0.00036 -0.18877 D43 0.18802 -0.00054 0.00000 -0.00095 -0.00093 0.18709 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.837299 0.001800 NO RMS Displacement 0.125984 0.001200 NO Predicted change in Energy= 4.123771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001678 0.025868 0.001704 2 6 0 -0.005215 -0.004804 1.396849 3 6 0 1.180828 -0.021828 2.131600 4 6 0 2.387354 -0.013107 1.453144 5 6 0 2.420272 0.031696 0.050098 6 6 0 1.211473 0.050026 -0.664220 7 1 0 1.227891 0.082852 -1.746633 8 6 0 3.697151 0.016025 -0.659070 9 1 0 4.620592 -0.066969 -0.119614 10 1 0 3.726775 -0.034028 -1.730227 11 1 0 3.315235 -0.042675 2.010984 12 1 0 1.142034 -0.044177 3.210088 13 7 0 -1.291128 -0.023965 2.109735 14 8 0 -2.292168 -0.389468 1.499632 15 8 0 -1.315668 0.337648 3.282587 16 1 0 -0.938101 0.027216 -0.535456 17 17 0 3.892866 -2.518519 -0.816960 18 53 0 4.178181 2.626921 -0.874229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395487 0.000000 3 C 2.436606 1.395294 0.000000 4 C 2.795652 2.393245 1.384227 0.000000 5 C 2.422440 2.774537 2.423167 1.404147 0.000000 6 C 1.384115 2.394022 2.796911 2.422790 1.404201 7 H 2.138169 3.377827 3.879931 3.404722 2.156996 8 C 3.757399 4.234943 3.757812 2.485530 1.460679 9 H 4.624793 4.868430 4.111201 2.731999 2.209059 10 H 4.111512 4.869005 4.625549 3.453742 2.209259 11 H 3.878636 3.376978 2.137914 1.083062 2.156749 12 H 3.406863 2.146058 1.079417 2.153751 3.409573 13 N 2.471631 1.470424 2.472053 3.736637 4.244961 14 O 2.768147 2.321355 3.549118 4.694863 4.948295 15 O 3.547953 2.321759 2.772451 4.145150 4.949731 16 H 1.079552 2.145951 3.406677 3.874894 3.409041 17 Cl 4.723514 5.139528 4.720447 3.700949 3.069840 18 I 5.000396 5.439170 5.003500 3.948857 3.267999 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 C 2.485915 2.698982 0.000000 9 H 3.454327 3.765642 1.072681 0.000000 10 H 2.733163 2.501670 1.072735 1.842300 0.000000 11 H 3.404574 4.300285 2.697868 2.498798 3.763788 12 H 3.876075 4.959092 4.637093 4.815371 5.575635 13 N 3.736752 4.607433 5.705331 6.318249 6.318604 14 O 4.141366 4.811667 6.379370 7.107195 6.840030 15 O 4.695365 5.641601 6.385018 6.854040 7.119879 16 H 2.153548 2.482250 4.636913 5.575021 4.815838 17 Cl 3.716265 3.838426 2.546988 2.650655 2.652233 18 I 3.935206 3.992191 2.663543 2.832351 2.831457 11 12 13 14 15 11 H 0.000000 12 H 2.482067 0.000000 13 N 4.607459 2.670479 0.000000 14 O 5.641340 3.852094 1.227966 0.000000 15 O 4.817352 2.488242 1.227577 2.158975 0.000000 16 H 4.957833 4.284993 2.669136 2.479659 3.849205 17 Cl 3.802726 5.468689 6.454621 6.939316 7.217534 18 I 4.024410 5.747574 6.770862 7.523247 7.259633 16 17 18 16 H 0.000000 17 Cl 5.467930 0.000000 18 I 5.748876 5.153662 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.095952 -0.046946 1.213795 2 6 0 -2.732030 -0.306213 -0.000935 3 6 0 -2.091979 -0.093408 -1.222365 4 6 0 -0.795632 0.391948 -1.221818 5 6 0 -0.126871 0.648267 -0.014056 6 6 0 -0.794256 0.423365 1.200767 7 1 0 -0.286315 0.620097 2.136854 8 6 0 1.232247 1.183352 -0.022131 9 1 0 1.720286 1.420855 -0.947364 10 1 0 1.716484 1.459022 0.894537 11 1 0 -0.293114 0.577094 -2.163210 12 1 0 -2.612808 -0.305680 -2.143679 13 7 0 -4.112634 -0.812194 0.007002 14 8 0 -4.792660 -0.639215 1.014744 15 8 0 -4.527058 -1.398158 -0.988912 16 1 0 -2.624761 -0.212504 2.140284 17 17 0 0.560406 3.639529 -0.076653 18 53 0 2.653327 -1.068844 0.028877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6264586 0.2297878 0.1831753 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1151.2709658271 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.095952 -0.046946 1.213795 2 C 2 1.9255 1.100 -2.732030 -0.306213 -0.000935 3 C 3 1.9255 1.100 -2.091979 -0.093408 -1.222365 4 C 4 1.9255 1.100 -0.795632 0.391948 -1.221818 5 C 5 1.9255 1.100 -0.126871 0.648267 -0.014056 6 C 6 1.9255 1.100 -0.794256 0.423365 1.200767 7 H 7 1.4430 1.100 -0.286315 0.620097 2.136854 8 C 8 1.9255 1.100 1.232247 1.183352 -0.022131 9 H 9 1.4430 1.100 1.720286 1.420855 -0.947364 10 H 10 1.4430 1.100 1.716484 1.459022 0.894537 11 H 11 1.4430 1.100 -0.293114 0.577094 -2.163210 12 H 12 1.4430 1.100 -2.612808 -0.305680 -2.143679 13 N 13 1.8300 1.100 -4.112634 -0.812194 0.007002 14 O 14 1.7500 1.100 -4.792660 -0.639215 1.014744 15 O 15 1.7500 1.100 -4.527058 -1.398158 -0.988912 16 H 16 1.4430 1.100 -2.624761 -0.212504 2.140284 17 Cl 17 1.9735 1.100 0.560406 3.639529 -0.076653 18 I 18 2.2500 1.100 2.653327 -1.068844 0.028877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999707 0.022994 0.002619 -0.007106 Ang= 2.77 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1730 84. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-08 for 769 748. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 552. Iteration 2 A*A^-1 deviation from orthogonality is 2.25D-15 for 748 716. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 1275. Iteration 2 A^-1*A deviation from orthogonality is 1.17D-15 for 1304 1022. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -7855.51832097 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001951386 -0.001357886 0.002192757 2 6 0.001454449 -0.000330794 -0.000727994 3 6 -0.002874521 0.001226535 0.000217004 4 6 0.000001440 0.000184995 0.000110595 5 6 0.000588043 -0.002430319 -0.000413389 6 6 0.000087437 0.000244400 0.000233229 7 1 -0.000038486 0.000010308 0.000044882 8 6 -0.000770708 0.011190341 0.000656560 9 1 0.000060410 -0.002778180 0.000535684 10 1 -0.000458638 -0.002712503 -0.000389642 11 1 -0.000040968 0.000111116 -0.000021102 12 1 0.000061968 -0.000174921 0.001218331 13 7 -0.004036887 0.001477369 0.000979969 14 8 0.002689179 -0.000002319 -0.003339420 15 8 0.004703281 -0.000954472 0.000255055 16 1 -0.000884307 0.000139279 -0.000640676 17 17 0.000882573 -0.005778862 -0.000690618 18 53 0.000527121 0.001935913 -0.000221223 ------------------------------------------------------------------- Cartesian Forces: Max 0.011190341 RMS 0.002252538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006717532 RMS 0.001272671 Search for a saddle point. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00254 0.00899 0.01329 0.01495 0.01803 Eigenvalues --- 0.01832 0.02039 0.02117 0.02175 0.02194 Eigenvalues --- 0.02225 0.02243 0.02266 0.02277 0.02728 Eigenvalues --- 0.03264 0.07813 0.11246 0.12244 0.15525 Eigenvalues --- 0.15995 0.16000 0.16000 0.16002 0.18803 Eigenvalues --- 0.22003 0.22999 0.24027 0.24991 0.25000 Eigenvalues --- 0.25026 0.25334 0.31551 0.32553 0.35723 Eigenvalues --- 0.35723 0.35994 0.36003 0.36601 0.37581 Eigenvalues --- 0.41991 0.42860 0.45999 0.46231 0.47490 Eigenvalues --- 0.48750 0.91105 0.91192 Eigenvectors required to have negative eigenvalues: D16 D15 D14 D13 R15 1 0.48478 0.48142 0.47926 0.47590 -0.16530 R16 D29 D34 D33 D30 1 0.11798 -0.07909 0.07097 -0.06394 0.05583 RFO step: Lambda0=4.967815165D-03 Lambda=-2.95443896D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.06277087 RMS(Int)= 0.01406798 Iteration 2 RMS(Cart)= 0.01951994 RMS(Int)= 0.00090171 Iteration 3 RMS(Cart)= 0.00062256 RMS(Int)= 0.00069405 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00069405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 -0.00201 0.00000 -0.00596 -0.00596 2.63112 R2 2.61560 0.00044 0.00000 0.00032 0.00032 2.61591 R3 2.04006 0.00109 0.00000 0.00384 0.00384 2.04389 R4 2.63672 -0.00187 0.00000 -0.00562 -0.00562 2.63110 R5 2.77870 -0.00396 0.00000 -0.01199 -0.01199 2.76671 R6 2.61581 0.00038 0.00000 0.00022 0.00023 2.61604 R7 2.03980 0.00122 0.00000 0.00425 0.00425 2.04405 R8 2.65345 0.00067 0.00000 0.00202 0.00202 2.65547 R9 2.04669 -0.00005 0.00000 -0.00031 -0.00031 2.04638 R10 2.65355 0.00067 0.00000 0.00187 0.00186 2.65542 R11 2.76028 0.00024 0.00000 -0.00715 -0.00715 2.75314 R12 2.04664 -0.00005 0.00000 -0.00030 -0.00030 2.04634 R13 2.02707 0.00018 0.00000 0.00315 0.00351 2.03058 R14 2.02718 0.00010 0.00000 0.00346 0.00405 2.03122 R15 4.81311 0.00419 0.00000 0.20522 0.20522 5.01833 R16 5.03337 -0.00117 0.00000 0.01152 0.01152 5.04489 R17 5.00901 0.00086 0.00000 0.06775 0.06764 5.07665 R18 5.35237 0.00161 0.00000 0.12401 0.12396 5.47632 R19 5.01199 0.00077 0.00000 0.06557 0.06547 5.07746 R20 5.35068 0.00164 0.00000 0.12554 0.12544 5.47611 R21 2.32052 -0.00053 0.00000 -0.00229 -0.00229 2.31823 R22 2.31978 -0.00013 0.00000 -0.00180 -0.00180 2.31798 A1 2.07557 -0.00121 0.00000 -0.00799 -0.00800 2.06757 A2 2.08896 0.00073 0.00000 0.00397 0.00397 2.09293 A3 2.11866 0.00049 0.00000 0.00404 0.00403 2.12269 A4 2.12301 0.00253 0.00000 0.01416 0.01414 2.13716 A5 2.07968 -0.00108 0.00000 -0.00605 -0.00606 2.07362 A6 2.08049 -0.00146 0.00000 -0.00808 -0.00809 2.07240 A7 2.07457 -0.00100 0.00000 -0.00691 -0.00690 2.06766 A8 2.08960 0.00061 0.00000 0.00336 0.00336 2.09296 A9 2.11901 0.00039 0.00000 0.00354 0.00354 2.12255 A10 2.10643 -0.00011 0.00000 -0.00132 -0.00132 2.10511 A11 2.08762 0.00006 0.00000 -0.00036 -0.00036 2.08726 A12 2.08914 0.00006 0.00000 0.00168 0.00168 2.09082 A13 2.08121 -0.00032 0.00000 0.00220 0.00210 2.08331 A14 2.10050 0.00020 0.00000 -0.00050 -0.00060 2.09990 A15 2.10097 0.00013 0.00000 -0.00093 -0.00102 2.09995 A16 2.10545 0.00011 0.00000 -0.00020 -0.00021 2.10524 A17 2.08824 -0.00010 0.00000 -0.00130 -0.00129 2.08694 A18 2.08950 -0.00001 0.00000 0.00150 0.00150 2.09100 A19 2.10507 0.00002 0.00000 -0.00691 -0.00996 2.09511 A20 2.10532 0.00001 0.00000 -0.00667 -0.00971 2.09561 A21 1.67895 0.00020 0.00000 -0.00919 -0.00991 1.66905 A22 1.75847 0.00012 0.00000 0.01766 0.01731 1.77578 A23 2.06551 -0.00041 0.00000 -0.00406 -0.00858 2.05693 A24 2.84576 -0.00031 0.00000 -0.00847 -0.00740 2.83836 A25 2.44447 0.00025 0.00000 0.01566 0.01599 2.46047 A26 2.44380 0.00028 0.00000 0.01599 0.01635 2.46014 A27 2.06680 -0.00309 0.00000 -0.01891 -0.01893 2.04786 A28 2.06786 -0.00362 0.00000 -0.02166 -0.02167 2.04619 A29 2.14847 0.00672 0.00000 0.04069 0.04067 2.18913 A30 0.70962 -0.00016 0.00000 -0.00955 -0.01022 0.69940 A31 0.66261 -0.00025 0.00000 -0.01575 -0.01612 0.64649 D1 -0.00859 -0.00005 0.00000 -0.00046 -0.00044 -0.00903 D2 3.13645 -0.00008 0.00000 -0.00954 -0.00957 3.12689 D3 3.12971 0.00007 0.00000 0.00510 0.00512 3.13483 D4 -0.00844 0.00004 0.00000 -0.00398 -0.00400 -0.01244 D5 0.01004 0.00006 0.00000 0.01308 0.01307 0.02312 D6 -3.13212 0.00009 0.00000 0.01319 0.01317 -3.11894 D7 -3.12819 -0.00007 0.00000 0.00742 0.00741 -3.12078 D8 0.01283 -0.00004 0.00000 0.00752 0.00751 0.02034 D9 -0.00438 0.00003 0.00000 -0.00818 -0.00820 -0.01257 D10 3.14017 0.00004 0.00000 -0.00713 -0.00716 3.13301 D11 3.13376 0.00006 0.00000 0.00091 0.00093 3.13469 D12 -0.00488 0.00007 0.00000 0.00195 0.00196 -0.00292 D13 0.35570 -0.00051 0.00000 0.26951 0.26947 0.62517 D14 -2.77441 -0.00178 0.00000 0.25806 0.25803 -2.51638 D15 -2.78253 -0.00054 0.00000 0.26061 0.26065 -2.52189 D16 0.37055 -0.00182 0.00000 0.24916 0.24920 0.61975 D17 0.01597 -0.00001 0.00000 0.00422 0.00420 0.02017 D18 -3.12401 -0.00009 0.00000 0.00144 0.00142 -3.12259 D19 -3.12863 -0.00002 0.00000 0.00316 0.00315 -3.12549 D20 0.01458 -0.00011 0.00000 0.00038 0.00037 0.01494 D21 -0.01452 0.00002 0.00000 0.00804 0.00803 -0.00649 D22 -3.12207 -0.00019 0.00000 -0.01797 -0.01800 -3.14008 D23 3.12545 0.00010 0.00000 0.01083 0.01082 3.13627 D24 0.01790 -0.00010 0.00000 -0.01519 -0.01522 0.00268 D25 0.00125 -0.00005 0.00000 -0.01693 -0.01696 -0.01572 D26 -3.13978 -0.00008 0.00000 -0.01704 -0.01706 3.12635 D27 3.10879 0.00016 0.00000 0.00910 0.00909 3.11787 D28 -0.03224 0.00012 0.00000 0.00899 0.00899 -0.02325 D29 0.04038 0.00188 0.00000 0.09220 0.09166 0.13204 D30 3.05043 -0.00158 0.00000 -0.06657 -0.06603 2.98440 D31 1.54451 0.00017 0.00000 0.01352 0.01351 1.55802 D32 -1.59670 0.00017 0.00000 0.01328 0.01325 -1.58345 D33 -3.06678 0.00168 0.00000 0.06583 0.06531 -3.00147 D34 -0.05674 -0.00178 0.00000 -0.09294 -0.09238 -0.14911 D35 -1.56266 -0.00003 0.00000 -0.01285 -0.01284 -1.57549 D36 1.57933 -0.00003 0.00000 -0.01309 -0.01310 1.56623 D37 0.37766 0.00034 0.00000 0.01270 0.01202 0.38968 D38 0.18886 -0.00047 0.00000 -0.02463 -0.02523 0.16364 D39 0.57142 0.00028 0.00000 0.00469 0.00392 0.57534 D40 -0.18735 0.00047 0.00000 0.02467 0.02522 -0.16213 D41 -0.37799 -0.00035 0.00000 -0.01232 -0.01162 -0.38960 D42 -0.18877 0.00046 0.00000 0.02460 0.02519 -0.16358 D43 0.18709 -0.00046 0.00000 -0.02449 -0.02505 0.16204 Item Value Threshold Converged? Maximum Force 0.006718 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.479011 0.001800 NO RMS Displacement 0.079142 0.001200 NO Predicted change in Energy= 1.133871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007203 0.043694 0.001771 2 6 0 -0.001341 -0.007138 1.393162 3 6 0 1.176714 -0.032517 2.134846 4 6 0 2.383661 -0.021295 1.456931 5 6 0 2.415546 0.039268 0.053382 6 6 0 1.206902 0.080725 -0.662169 7 1 0 1.223217 0.141781 -1.743198 8 6 0 3.689418 0.048831 -0.653518 9 1 0 4.604924 -0.112468 -0.114571 10 1 0 3.712343 -0.050755 -1.723526 11 1 0 3.310867 -0.058506 2.015120 12 1 0 1.133481 -0.064000 3.215189 13 7 0 -1.281214 -0.027691 2.103815 14 8 0 -2.205415 -0.642949 1.582052 15 8 0 -1.339898 0.572279 3.172083 16 1 0 -0.946903 0.055536 -0.533617 17 17 0 3.889613 -2.590712 -0.865327 18 53 0 4.191982 2.664630 -0.832414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392331 0.000000 3 C 2.440795 1.392320 0.000000 4 C 2.799633 2.385897 1.384347 0.000000 5 C 2.423303 2.763785 2.423293 1.405217 0.000000 6 C 1.384283 2.385782 2.799470 2.426057 1.405188 7 H 2.137398 3.370233 3.882238 3.407939 2.158670 8 C 3.754255 4.220632 3.754367 2.482723 1.456897 9 H 4.616237 4.847890 4.101085 2.722488 2.201047 10 H 4.101292 4.848412 4.617010 3.446965 2.201633 11 H 3.882474 3.370488 2.137666 1.082899 2.158605 12 H 3.411570 2.147286 1.081666 2.157834 3.413412 13 N 2.459022 1.464079 2.458129 3.721533 4.227860 14 O 2.793009 2.301712 3.480949 4.632680 4.914828 15 O 3.479419 2.300439 2.788364 4.142338 4.910576 16 H 1.081581 2.147205 3.411481 3.880830 3.413341 17 Cl 4.783004 5.187982 4.785940 3.776596 3.151777 18 I 5.019793 5.447521 5.017078 3.965516 3.291334 6 7 8 9 10 6 C 0.000000 7 H 1.082875 0.000000 8 C 2.482736 2.697812 0.000000 9 H 3.447281 3.762049 1.074539 0.000000 10 H 2.724152 2.496639 1.074876 1.840990 0.000000 11 H 3.407921 4.303876 2.697490 2.492606 3.760148 12 H 3.880753 4.963467 4.638150 4.810465 5.571500 13 N 3.721981 4.593518 5.684710 6.290871 6.291636 14 O 4.147787 4.840310 6.342349 7.038513 6.804219 15 O 4.629179 5.560114 6.340602 6.827290 7.062598 16 H 2.157785 2.485950 4.637876 5.570154 4.809965 17 Cl 3.791410 3.917505 2.655585 2.686447 2.686878 18 I 3.951740 4.000982 2.669640 2.897946 2.897835 11 12 13 14 15 11 H 0.000000 12 H 2.486203 0.000000 13 N 4.593041 2.658425 0.000000 14 O 5.564035 3.761721 1.226755 0.000000 15 O 4.833846 2.554273 1.226623 2.180390 0.000000 16 H 4.963635 4.289037 2.659838 2.558864 3.762138 17 Cl 3.878659 5.534542 6.490173 6.850753 7.324819 18 I 4.037360 5.760463 6.769483 7.595815 7.142521 16 17 18 16 H 0.000000 17 Cl 5.523093 0.000000 18 I 5.771030 5.264136 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.105739 -0.060937 1.215964 2 6 0 -2.727995 -0.336040 0.001180 3 6 0 -2.095729 -0.139042 -1.223560 4 6 0 -0.805642 0.363031 -1.226973 5 6 0 -0.143524 0.643034 -0.019565 6 6 0 -0.806352 0.416059 1.198505 7 1 0 -0.297814 0.615940 2.133414 8 6 0 1.213493 1.173059 -0.030785 9 1 0 1.668882 1.466121 -0.958885 10 1 0 1.663250 1.521243 0.881270 11 1 0 -0.303203 0.540012 -2.169789 12 1 0 -2.615105 -0.374090 -2.142800 13 7 0 -4.095637 -0.858513 0.011402 14 8 0 -4.852726 -0.438208 0.880359 15 8 0 -4.388980 -1.680688 -0.850329 16 1 0 -2.637768 -0.223379 2.143528 17 17 0 0.494502 3.728233 -0.109958 18 53 0 2.670703 -1.062642 0.041017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6076178 0.2309075 0.1812324 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1146.2191378586 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.105739 -0.060937 1.215964 2 C 2 1.9255 1.100 -2.727995 -0.336040 0.001180 3 C 3 1.9255 1.100 -2.095729 -0.139042 -1.223560 4 C 4 1.9255 1.100 -0.805642 0.363031 -1.226973 5 C 5 1.9255 1.100 -0.143524 0.643034 -0.019565 6 C 6 1.9255 1.100 -0.806352 0.416059 1.198505 7 H 7 1.4430 1.100 -0.297814 0.615940 2.133414 8 C 8 1.9255 1.100 1.213493 1.173059 -0.030785 9 H 9 1.4430 1.100 1.668882 1.466121 -0.958885 10 H 10 1.4430 1.100 1.663250 1.521243 0.881270 11 H 11 1.4430 1.100 -0.303203 0.540012 -2.169789 12 H 12 1.4430 1.100 -2.615105 -0.374090 -2.142800 13 N 13 1.8300 1.100 -4.095637 -0.858513 0.011402 14 O 14 1.7500 1.100 -4.852726 -0.438208 0.880359 15 O 15 1.7500 1.100 -4.388980 -1.680688 -0.850329 16 H 16 1.4430 1.100 -2.637768 -0.223379 2.143528 17 Cl 17 1.9735 1.100 0.494502 3.728233 -0.109958 18 I 18 2.2500 1.100 2.670703 -1.062642 0.041017 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999934 0.010052 0.001348 -0.005382 Ang= 1.32 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1185 59. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1182 41. Error on total polarization charges = 0.02567 SCF Done: E(RB3LYP) = -7855.51829930 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790758 -0.002169030 0.000662582 2 6 0.001434304 0.000384434 -0.000792063 3 6 -0.000836651 0.001882287 0.000364335 4 6 0.000055641 -0.000305667 -0.000217743 5 6 -0.000102950 -0.000021299 -0.000060438 6 6 0.000310144 -0.000322000 0.000022795 7 1 0.000314894 -0.000175215 -0.000116280 8 6 0.000141414 0.011902226 0.000164020 9 1 0.000003328 -0.000431679 -0.000017592 10 1 0.000007396 -0.000323265 0.000195356 11 1 0.000239297 -0.000045053 -0.000204832 12 1 0.000280917 -0.000083330 -0.000226382 13 7 0.002853177 -0.000147871 -0.001768002 14 8 -0.001819371 0.003360608 0.002575749 15 8 -0.003307456 -0.003286439 0.000439238 16 1 0.000264250 0.000093987 -0.000144375 17 17 0.000992746 -0.005351339 -0.000735104 18 53 -0.000040321 -0.004961356 -0.000141263 ------------------------------------------------------------------- Cartesian Forces: Max 0.011902226 RMS 0.002215750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006155576 RMS 0.001182357 Search for a saddle point. Step number 9 out of a maximum of 106 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 --- 0.00232 0.00589 0.01327 0.01527 0.01793 Eigenvalues --- 0.01832 0.02038 0.02116 0.02174 0.02194 Eigenvalues --- 0.02225 0.02243 0.02266 0.02277 0.02733 Eigenvalues --- 0.03330 0.07794 0.11253 0.12224 0.15384 Eigenvalues --- 0.15996 0.16000 0.16000 0.16002 0.18719 Eigenvalues --- 0.22003 0.22997 0.24032 0.24998 0.25000 Eigenvalues --- 0.25029 0.25524 0.31493 0.32502 0.35723 Eigenvalues --- 0.35723 0.35994 0.36004 0.36622 0.37582 Eigenvalues --- 0.41992 0.42859 0.45999 0.46231 0.47490 Eigenvalues --- 0.48750 0.91106 0.91192 Eigenvectors required to have negative eigenvalues: D15 D13 D16 D14 R15 1 0.43041 0.42947 0.41972 0.41878 0.36661 R17 R19 D34 D29 R16 1 0.18805 0.18786 -0.12009 0.11648 -0.11339 RFO step: Lambda0=2.462440466D-03 Lambda=-4.51642567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02373678 RMS(Int)= 0.00304023 Iteration 2 RMS(Cart)= 0.00410325 RMS(Int)= 0.00064888 Iteration 3 RMS(Cart)= 0.00001884 RMS(Int)= 0.00064876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 0.00012 0.00000 -0.00079 -0.00079 2.63033 R2 2.61591 0.00115 0.00000 0.00142 0.00142 2.61733 R3 2.04389 -0.00016 0.00000 0.00008 0.00008 2.04398 R4 2.63110 0.00020 0.00000 -0.00059 -0.00060 2.63050 R5 2.76671 0.00259 0.00000 0.00726 0.00726 2.77397 R6 2.61604 0.00107 0.00000 0.00132 0.00131 2.61735 R7 2.04405 -0.00023 0.00000 -0.00020 -0.00020 2.04386 R8 2.65547 0.00001 0.00000 -0.00043 -0.00043 2.65504 R9 2.04638 0.00010 0.00000 0.00009 0.00009 2.04648 R10 2.65542 -0.00008 0.00000 -0.00078 -0.00077 2.65465 R11 2.75314 0.00123 0.00000 -0.00439 -0.00439 2.74875 R12 2.04634 0.00011 0.00000 0.00013 0.00013 2.04646 R13 2.03058 0.00051 0.00000 0.00292 0.00329 2.03387 R14 2.03122 0.00022 0.00000 0.00301 0.00350 2.03472 R15 5.01833 0.00402 0.00000 0.23758 0.23754 5.25587 R16 5.04489 -0.00364 0.00000 -0.09281 -0.09272 4.95217 R17 5.07665 0.00071 0.00000 0.10417 0.10411 5.18076 R18 5.47632 -0.00073 0.00000 0.01487 0.01475 5.49108 R19 5.07746 0.00070 0.00000 0.10326 0.10322 5.18068 R20 5.47611 -0.00071 0.00000 0.01588 0.01572 5.49184 R21 2.31823 -0.00142 0.00000 -0.00354 -0.00354 2.31469 R22 2.31798 -0.00106 0.00000 -0.00311 -0.00311 2.31487 A1 2.06757 0.00031 0.00000 -0.00037 -0.00037 2.06720 A2 2.09293 0.00011 0.00000 0.00081 0.00081 2.09373 A3 2.12269 -0.00042 0.00000 -0.00044 -0.00044 2.12225 A4 2.13716 -0.00069 0.00000 0.00088 0.00086 2.13802 A5 2.07362 0.00014 0.00000 -0.00122 -0.00121 2.07240 A6 2.07240 0.00055 0.00000 0.00033 0.00033 2.07273 A7 2.06766 0.00025 0.00000 -0.00051 -0.00052 2.06715 A8 2.09296 0.00015 0.00000 0.00079 0.00080 2.09376 A9 2.12255 -0.00041 0.00000 -0.00028 -0.00028 2.12228 A10 2.10511 0.00041 0.00000 -0.00016 -0.00016 2.10495 A11 2.08726 0.00010 0.00000 0.00046 0.00046 2.08771 A12 2.09082 -0.00051 0.00000 -0.00030 -0.00030 2.09052 A13 2.08331 -0.00065 0.00000 0.00056 0.00051 2.08382 A14 2.09990 0.00027 0.00000 -0.00022 -0.00029 2.09961 A15 2.09995 0.00037 0.00000 -0.00020 -0.00027 2.09968 A16 2.10524 0.00036 0.00000 -0.00031 -0.00030 2.10494 A17 2.08694 0.00014 0.00000 0.00055 0.00054 2.08748 A18 2.09100 -0.00050 0.00000 -0.00024 -0.00025 2.09075 A19 2.09511 -0.00005 0.00000 -0.01117 -0.01418 2.08093 A20 2.09561 -0.00003 0.00000 -0.01089 -0.01389 2.08172 A21 1.66905 0.00056 0.00000 -0.01698 -0.01747 1.65158 A22 1.77578 -0.00020 0.00000 0.02684 0.02660 1.80237 A23 2.05693 -0.00064 0.00000 -0.01616 -0.02026 2.03667 A24 2.83836 -0.00037 0.00000 -0.00986 -0.00913 2.82923 A25 2.46047 0.00007 0.00000 0.01353 0.01387 2.47433 A26 2.46014 0.00006 0.00000 0.01347 0.01382 2.47396 A27 2.04786 0.00284 0.00000 0.00453 0.00452 2.05239 A28 2.04619 0.00332 0.00000 0.00642 0.00641 2.05260 A29 2.18913 -0.00616 0.00000 -0.01095 -0.01096 2.17818 A30 0.69940 -0.00011 0.00000 -0.01739 -0.01778 0.68162 A31 0.64649 0.00008 0.00000 -0.00416 -0.00486 0.64162 D1 -0.00903 -0.00010 0.00000 0.00392 0.00392 -0.00511 D2 3.12689 0.00004 0.00000 0.00135 0.00135 3.12824 D3 3.13483 -0.00005 0.00000 0.00365 0.00365 3.13847 D4 -0.01244 0.00008 0.00000 0.00108 0.00108 -0.01137 D5 0.02312 -0.00002 0.00000 -0.00026 -0.00026 0.02286 D6 -3.11894 -0.00003 0.00000 -0.00517 -0.00517 -3.12412 D7 -3.12078 -0.00007 0.00000 0.00002 0.00002 -3.12076 D8 0.02034 -0.00008 0.00000 -0.00489 -0.00489 0.01545 D9 -0.01257 0.00009 0.00000 0.00106 0.00106 -0.01151 D10 3.13301 0.00014 0.00000 0.00016 0.00016 3.13316 D11 3.13469 -0.00003 0.00000 0.00364 0.00364 3.13833 D12 -0.00292 0.00001 0.00000 0.00273 0.00273 -0.00018 D13 0.62517 -0.00219 0.00000 0.04401 0.04401 0.66918 D14 -2.51638 -0.00214 0.00000 0.03754 0.03754 -2.47884 D15 -2.52189 -0.00207 0.00000 0.04154 0.04154 -2.48034 D16 0.61975 -0.00202 0.00000 0.03506 0.03506 0.65482 D17 0.02017 0.00005 0.00000 -0.00972 -0.00972 0.01045 D18 -3.12259 0.00002 0.00000 -0.00826 -0.00826 -3.13085 D19 -3.12549 0.00000 0.00000 -0.00879 -0.00879 -3.13428 D20 0.01494 -0.00002 0.00000 -0.00734 -0.00734 0.00760 D21 -0.00649 -0.00016 0.00000 0.01329 0.01329 0.00680 D22 -3.14008 -0.00000 0.00000 -0.00767 -0.00768 3.13543 D23 3.13627 -0.00014 0.00000 0.01183 0.01184 -3.13508 D24 0.00268 0.00002 0.00000 -0.00913 -0.00913 -0.00645 D25 -0.01572 0.00016 0.00000 -0.00817 -0.00817 -0.02389 D26 3.12635 0.00017 0.00000 -0.00325 -0.00325 3.12309 D27 3.11787 -0.00000 0.00000 0.01279 0.01280 3.13067 D28 -0.02325 0.00001 0.00000 0.01772 0.01772 -0.00553 D29 0.13204 0.00143 0.00000 0.08862 0.08790 0.21994 D30 2.98440 -0.00152 0.00000 -0.06591 -0.06520 2.91920 D31 1.55802 -0.00006 0.00000 0.01163 0.01163 1.56965 D32 -1.58345 0.00000 0.00000 0.01171 0.01170 -1.57175 D33 -3.00147 0.00160 0.00000 0.06745 0.06674 -2.93473 D34 -0.14911 -0.00135 0.00000 -0.08708 -0.08636 -0.23548 D35 -1.57549 0.00011 0.00000 -0.00954 -0.00953 -1.58503 D36 1.56623 0.00017 0.00000 -0.00946 -0.00947 1.55676 D37 0.38968 0.00026 0.00000 0.01332 0.01280 0.40248 D38 0.16364 -0.00047 0.00000 -0.02556 -0.02593 0.13770 D39 0.57534 0.00026 0.00000 0.00627 0.00588 0.58121 D40 -0.16213 0.00046 0.00000 0.02495 0.02539 -0.13675 D41 -0.38960 -0.00035 0.00000 -0.01325 -0.01272 -0.40232 D42 -0.16358 0.00048 0.00000 0.02560 0.02596 -0.13762 D43 0.16204 -0.00046 0.00000 -0.02492 -0.02536 0.13668 Item Value Threshold Converged? Maximum Force 0.006156 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.150978 0.001800 NO RMS Displacement 0.024923 0.001200 NO Predicted change in Energy=-1.406030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006234 0.055036 0.002018 2 6 0 0.000372 -0.007061 1.392529 3 6 0 1.177874 -0.030148 2.134571 4 6 0 2.385360 -0.003541 1.456628 5 6 0 2.416612 0.058215 0.053345 6 6 0 1.208372 0.101345 -0.661989 7 1 0 1.225044 0.166384 -1.742848 8 6 0 3.688506 0.093579 -0.651510 9 1 0 4.593474 -0.132006 -0.114369 10 1 0 3.705134 -0.066955 -1.716074 11 1 0 3.313112 -0.030914 2.014574 12 1 0 1.135098 -0.070879 3.214519 13 7 0 -1.283354 -0.039216 2.103733 14 8 0 -2.192249 -0.691301 1.604709 15 8 0 -1.364940 0.582333 3.156152 16 1 0 -0.945796 0.068011 -0.533676 17 17 0 3.895875 -2.670607 -0.879162 18 53 0 4.204435 2.656438 -0.833139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391913 0.000000 3 C 2.440728 1.392002 0.000000 4 C 2.799830 2.385852 1.385041 0.000000 5 C 2.423392 2.763312 2.423589 1.404989 0.000000 6 C 1.385034 2.385804 2.799816 2.425869 1.404780 7 H 2.138458 3.370534 3.882683 3.407617 2.158204 8 C 3.752291 4.217885 3.752443 2.480296 1.454574 9 H 4.604981 4.835591 4.090774 2.712988 2.191584 10 H 4.091574 4.836555 4.606068 3.436839 2.192441 11 H 3.882761 3.370721 2.138608 1.082948 2.158257 12 H 3.411548 2.147399 1.081562 2.158210 3.413497 13 N 2.461122 1.467922 2.461437 3.725517 4.231232 14 O 2.811458 2.306684 3.474997 4.631355 4.920376 15 O 3.474577 2.306909 2.807965 4.158892 4.919578 16 H 1.081625 2.147356 3.411620 3.881112 3.413280 17 Cl 4.840667 5.237366 4.841708 3.853674 3.241027 18 I 5.019414 5.451786 5.018478 3.953171 3.276115 6 7 8 9 10 6 C 0.000000 7 H 1.082942 0.000000 8 C 2.480168 2.695359 0.000000 9 H 3.437042 3.753305 1.076279 0.000000 10 H 2.715371 2.491186 1.076728 1.832713 0.000000 11 H 3.407552 4.303159 2.695259 2.486352 3.751361 12 H 3.881024 4.963857 4.636067 4.800583 5.560202 13 N 3.725275 4.596794 5.685806 6.282172 6.283049 14 O 4.162984 4.860006 6.347428 7.022398 6.796803 15 O 4.629416 5.557089 6.346219 6.834420 7.061573 16 H 2.158244 2.486830 4.635870 5.558717 4.800774 17 Cl 3.866982 3.990966 2.781285 2.741540 2.741497 18 I 3.941343 3.988071 2.620576 2.905753 2.906156 11 12 13 14 15 11 H 0.000000 12 H 2.487008 0.000000 13 N 4.597338 2.661533 0.000000 14 O 5.559955 3.748020 1.224880 0.000000 15 O 4.854220 2.584625 1.224976 2.171073 0.000000 16 H 4.964037 4.289333 2.661084 2.588994 3.749005 17 Cl 3.959961 5.580206 6.530412 6.866769 7.385225 18 I 4.015693 5.765641 6.782890 7.620238 7.157814 16 17 18 16 H 0.000000 17 Cl 5.573254 0.000000 18 I 5.771873 5.336172 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.102402 -0.081847 1.216534 2 6 0 -2.726865 -0.348629 0.001506 3 6 0 -2.093694 -0.155742 -1.223059 4 6 0 -0.797782 0.333077 -1.225771 5 6 0 -0.136826 0.614283 -0.018272 6 6 0 -0.799440 0.387533 1.199487 7 1 0 -0.289946 0.585765 2.134305 8 6 0 1.226889 1.120205 -0.028690 9 1 0 1.651035 1.468837 -0.954396 10 1 0 1.645722 1.523641 0.877489 11 1 0 -0.290651 0.499829 -2.167996 12 1 0 -2.615195 -0.383948 -2.142698 13 7 0 -4.101866 -0.862487 0.012429 14 8 0 -4.870802 -0.407866 0.850515 15 8 0 -4.397987 -1.709369 -0.821638 16 1 0 -2.634260 -0.243943 2.144308 17 17 0 0.472932 3.796094 -0.110602 18 53 0 2.678067 -1.060788 0.040392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5970559 0.2301703 0.1796246 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1143.5500232842 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.102402 -0.081847 1.216534 2 C 2 1.9255 1.100 -2.726865 -0.348629 0.001506 3 C 3 1.9255 1.100 -2.093694 -0.155742 -1.223059 4 C 4 1.9255 1.100 -0.797782 0.333077 -1.225771 5 C 5 1.9255 1.100 -0.136826 0.614283 -0.018272 6 C 6 1.9255 1.100 -0.799440 0.387533 1.199487 7 H 7 1.4430 1.100 -0.289946 0.585765 2.134305 8 C 8 1.9255 1.100 1.226889 1.120205 -0.028690 9 H 9 1.4430 1.100 1.651035 1.468837 -0.954396 10 H 10 1.4430 1.100 1.645722 1.523641 0.877489 11 H 11 1.4430 1.100 -0.290651 0.499829 -2.167996 12 H 12 1.4430 1.100 -2.615195 -0.383948 -2.142698 13 N 13 1.8300 1.100 -4.101866 -0.862487 0.012429 14 O 14 1.7500 1.100 -4.870802 -0.407866 0.850515 15 O 15 1.7500 1.100 -4.397987 -1.709369 -0.821638 16 H 16 1.4430 1.100 -2.634260 -0.243943 2.144308 17 Cl 17 1.9735 1.100 0.472932 3.796094 -0.110602 18 I 18 2.2500 1.100 2.678067 -1.060788 0.040392 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.75D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000663 0.000011 -0.001109 Ang= 0.15 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10334208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1216 833. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1089 341. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -7855.52003768 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715806 -0.002390516 0.000398872 2 6 0.000129416 0.000761765 -0.000187721 3 6 -0.000813747 0.002071221 0.000414397 4 6 -0.000506023 -0.001031897 -0.000068434 5 6 -0.001610346 0.001976879 0.000963633 6 6 -0.000343324 -0.001048686 0.000348429 7 1 0.000228983 0.000017722 -0.000065299 8 6 0.002970607 0.014008987 -0.001296173 9 1 -0.000041674 0.000471262 -0.000151782 10 1 0.000085238 0.000570700 0.000406072 11 1 0.000174394 -0.000264104 -0.000155393 12 1 0.000260407 0.000117176 -0.000050011 13 7 0.002202184 -0.000997213 -0.000531560 14 8 -0.002149665 0.001744040 -0.001112643 15 8 -0.000337358 -0.001176244 0.001945733 16 1 0.000200497 -0.000006537 -0.000163121 17 17 0.000982127 -0.005108549 -0.000706133 18 53 -0.000715909 -0.009716006 0.000011133 ------------------------------------------------------------------- Cartesian Forces: Max 0.014008987 RMS 0.002627681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797381 RMS 0.001120176 Search for a saddle point. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00394 0.00414 0.01327 0.01531 0.01791 Eigenvalues --- 0.01834 0.02035 0.02115 0.02174 0.02194 Eigenvalues --- 0.02225 0.02243 0.02266 0.02276 0.02728 Eigenvalues --- 0.03322 0.07751 0.11254 0.12184 0.15136 Eigenvalues --- 0.15995 0.16000 0.16000 0.16002 0.18550 Eigenvalues --- 0.22003 0.22994 0.24026 0.24990 0.24999 Eigenvalues --- 0.25029 0.25527 0.31380 0.32399 0.35723 Eigenvalues --- 0.35723 0.35994 0.36004 0.36616 0.37514 Eigenvalues --- 0.41989 0.42859 0.45999 0.46231 0.47490 Eigenvalues --- 0.48750 0.91052 0.91191 Eigenvectors required to have negative eigenvalues: R15 R16 R17 R19 D34 1 -0.65411 0.40393 -0.28346 -0.28327 0.22684 D29 D30 D33 R18 R20 1 -0.22524 0.19862 -0.19701 0.09488 0.09400 RFO step: Lambda0=5.180619229D-03 Lambda=-3.34993104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04639885 RMS(Int)= 0.00306077 Iteration 2 RMS(Cart)= 0.00344392 RMS(Int)= 0.00040552 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00040543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63033 -0.00004 0.00000 0.00132 0.00132 2.63165 R2 2.61733 0.00071 0.00000 -0.00042 -0.00042 2.61692 R3 2.04398 -0.00009 0.00000 -0.00055 -0.00055 2.04342 R4 2.63050 -0.00005 0.00000 0.00140 0.00139 2.63190 R5 2.77397 0.00040 0.00000 -0.00184 -0.00184 2.77213 R6 2.61735 0.00070 0.00000 -0.00058 -0.00058 2.61677 R7 2.04386 -0.00006 0.00000 -0.00038 -0.00038 2.04347 R8 2.65504 0.00027 0.00000 0.00010 0.00011 2.65515 R9 2.04648 0.00008 0.00000 0.00001 0.00001 2.04648 R10 2.65465 0.00032 0.00000 0.00007 0.00007 2.65472 R11 2.74875 0.00372 0.00000 0.00077 0.00077 2.74952 R12 2.04646 0.00007 0.00000 0.00003 0.00003 2.04650 R13 2.03387 0.00080 0.00000 -0.00279 -0.00262 2.03125 R14 2.03472 0.00050 0.00000 -0.00294 -0.00273 2.03199 R15 5.25587 0.00423 0.00000 -0.21820 -0.21815 5.03772 R16 4.95217 -0.00580 0.00000 0.11026 0.11024 5.06241 R17 5.18076 0.00047 0.00000 -0.11234 -0.11240 5.06836 R18 5.49108 -0.00210 0.00000 0.02602 0.02599 5.51707 R19 5.18068 0.00050 0.00000 -0.11257 -0.11262 5.06805 R20 5.49184 -0.00209 0.00000 0.02593 0.02589 5.51773 R21 2.31469 0.00112 0.00000 0.00135 0.00135 2.31603 R22 2.31487 0.00110 0.00000 0.00162 0.00162 2.31649 A1 2.06720 0.00011 0.00000 0.00134 0.00134 2.06854 A2 2.09373 0.00019 0.00000 -0.00093 -0.00093 2.09281 A3 2.12225 -0.00030 0.00000 -0.00041 -0.00041 2.12184 A4 2.13802 -0.00030 0.00000 -0.00281 -0.00281 2.13521 A5 2.07240 0.00012 0.00000 0.00191 0.00191 2.07431 A6 2.07273 0.00018 0.00000 0.00091 0.00091 2.07364 A7 2.06715 0.00008 0.00000 0.00177 0.00177 2.06892 A8 2.09376 0.00022 0.00000 -0.00109 -0.00109 2.09267 A9 2.12228 -0.00031 0.00000 -0.00068 -0.00068 2.12159 A10 2.10495 0.00055 0.00000 -0.00010 -0.00010 2.10486 A11 2.08771 -0.00005 0.00000 0.00042 0.00041 2.08813 A12 2.09052 -0.00049 0.00000 -0.00032 -0.00032 2.09020 A13 2.08382 -0.00094 0.00000 -0.00042 -0.00044 2.08338 A14 2.09961 0.00040 0.00000 0.00042 0.00040 2.10001 A15 2.09968 0.00054 0.00000 0.00014 0.00012 2.09980 A16 2.10494 0.00051 0.00000 0.00035 0.00034 2.10529 A17 2.08748 -0.00002 0.00000 0.00011 0.00010 2.08759 A18 2.09075 -0.00049 0.00000 -0.00043 -0.00044 2.09031 A19 2.08093 -0.00027 0.00000 0.01294 0.01093 2.09186 A20 2.08172 -0.00032 0.00000 0.01301 0.01100 2.09272 A21 1.65158 0.00075 0.00000 0.01856 0.01828 1.66986 A22 1.80237 -0.00046 0.00000 -0.02587 -0.02592 1.77645 A23 2.03667 -0.00062 0.00000 0.02089 0.01840 2.05506 A24 2.82923 -0.00029 0.00000 0.00732 0.00765 2.83688 A25 2.47433 -0.00013 0.00000 -0.01144 -0.01129 2.46304 A26 2.47396 -0.00015 0.00000 -0.01126 -0.01111 2.46285 A27 2.05239 0.00071 0.00000 0.00389 0.00389 2.05628 A28 2.05260 0.00063 0.00000 0.00294 0.00294 2.05554 A29 2.17818 -0.00134 0.00000 -0.00681 -0.00681 2.17136 A30 0.68162 0.00002 0.00000 0.01896 0.01890 0.70052 A31 0.64162 0.00034 0.00000 0.00020 -0.00028 0.64135 D1 -0.00511 -0.00018 0.00000 -0.00010 -0.00010 -0.00521 D2 3.12824 -0.00001 0.00000 0.00123 0.00123 3.12947 D3 3.13847 -0.00012 0.00000 -0.00114 -0.00114 3.13733 D4 -0.01137 0.00006 0.00000 0.00019 0.00019 -0.01117 D5 0.02286 0.00002 0.00000 -0.00483 -0.00483 0.01803 D6 -3.12412 0.00005 0.00000 -0.00048 -0.00048 -3.12460 D7 -3.12076 -0.00004 0.00000 -0.00377 -0.00377 -3.12453 D8 0.01545 -0.00001 0.00000 0.00057 0.00058 0.01603 D9 -0.01151 0.00005 0.00000 0.00154 0.00154 -0.00997 D10 3.13316 0.00014 0.00000 0.00118 0.00118 3.13434 D11 3.13833 -0.00012 0.00000 0.00020 0.00021 3.13853 D12 -0.00018 -0.00003 0.00000 -0.00016 -0.00016 -0.00034 D13 0.66918 -0.00278 0.00000 -0.14667 -0.14667 0.52251 D14 -2.47884 -0.00196 0.00000 -0.14406 -0.14406 -2.62291 D15 -2.48034 -0.00262 0.00000 -0.14541 -0.14541 -2.62575 D16 0.65482 -0.00180 0.00000 -0.14280 -0.14280 0.51202 D17 0.01045 0.00026 0.00000 0.00194 0.00194 0.01239 D18 -3.13085 0.00019 0.00000 0.00069 0.00069 -3.13017 D19 -3.13428 0.00017 0.00000 0.00231 0.00231 -3.13197 D20 0.00760 0.00011 0.00000 0.00105 0.00105 0.00866 D21 0.00680 -0.00043 0.00000 -0.00674 -0.00674 0.00006 D22 3.13543 0.00009 0.00000 0.00612 0.00612 3.14155 D23 -3.13508 -0.00036 0.00000 -0.00548 -0.00548 -3.14056 D24 -0.00645 0.00015 0.00000 0.00738 0.00738 0.00092 D25 -0.02389 0.00029 0.00000 0.00824 0.00823 -0.01565 D26 3.12309 0.00025 0.00000 0.00388 0.00388 3.12697 D27 3.13067 -0.00023 0.00000 -0.00463 -0.00463 3.12604 D28 -0.00553 -0.00026 0.00000 -0.00898 -0.00898 -0.01451 D29 0.21994 0.00135 0.00000 -0.06553 -0.06591 0.15404 D30 2.91920 -0.00182 0.00000 0.05638 0.05676 2.97596 D31 1.56965 -0.00026 0.00000 -0.00452 -0.00452 1.56513 D32 -1.57175 -0.00020 0.00000 -0.00459 -0.00460 -1.57634 D33 -2.93473 0.00186 0.00000 -0.05255 -0.05293 -2.98766 D34 -0.23548 -0.00131 0.00000 0.06935 0.06974 -0.16573 D35 -1.58503 0.00025 0.00000 0.00846 0.00846 -1.57657 D36 1.55676 0.00031 0.00000 0.00839 0.00838 1.56514 D37 0.40248 0.00002 0.00000 -0.01006 -0.01033 0.39215 D38 0.13770 -0.00050 0.00000 0.02011 0.01995 0.15765 D39 0.58121 0.00011 0.00000 -0.00596 -0.00610 0.57512 D40 -0.13675 0.00049 0.00000 -0.01951 -0.01926 -0.15601 D41 -0.40232 -0.00011 0.00000 0.01006 0.01035 -0.39198 D42 -0.13762 0.00050 0.00000 -0.02013 -0.01998 -0.15760 D43 0.13668 -0.00049 0.00000 0.01954 0.01930 0.15598 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.275921 0.001800 NO RMS Displacement 0.046580 0.001200 NO Predicted change in Energy= 8.178273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005572 0.038740 0.000956 2 6 0 -0.001031 -0.006360 1.392828 3 6 0 1.178116 -0.026016 2.133741 4 6 0 2.385609 -0.011717 1.456062 5 6 0 2.417356 0.036864 0.052217 6 6 0 1.209002 0.071113 -0.663476 7 1 0 1.226023 0.122351 -1.745089 8 6 0 3.689546 0.051700 -0.653678 9 1 0 4.603286 -0.117194 -0.113355 10 1 0 3.711023 -0.065074 -1.722387 11 1 0 3.313329 -0.037342 2.014152 12 1 0 1.135642 -0.054385 3.213892 13 7 0 -1.283594 -0.025287 2.104589 14 8 0 -2.241273 -0.545290 1.543762 15 8 0 -1.324092 0.476609 3.222232 16 1 0 -0.944614 0.048649 -0.535122 17 17 0 3.907112 -2.597181 -0.860665 18 53 0 4.180826 2.678532 -0.840646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392610 0.000000 3 C 2.440098 1.392740 0.000000 4 C 2.799576 2.387483 1.384736 0.000000 5 C 2.423471 2.765448 2.423306 1.405045 0.000000 6 C 1.384813 2.387167 2.799073 2.425636 1.404817 7 H 2.138338 3.371757 3.881962 3.407343 2.157983 8 C 3.752680 4.220417 3.752736 2.480983 1.454983 9 H 4.612912 4.845679 4.097505 2.718876 2.197598 10 H 4.098020 4.846376 4.613769 3.444141 2.198451 11 H 3.882505 3.372238 2.138590 1.082952 2.158116 12 H 3.410865 2.147232 1.081358 2.157361 3.412816 13 N 2.462258 1.466946 2.461883 3.726100 4.232390 14 O 2.778435 2.309093 3.508552 4.658372 4.926097 15 O 3.508111 2.308781 2.774615 4.137596 4.923495 16 H 1.081332 2.147177 3.410922 3.880573 3.412909 17 Cl 4.795786 5.202323 4.798414 3.790358 3.160842 18 I 5.020231 5.448392 5.017751 3.966751 3.299309 6 7 8 9 10 6 C 0.000000 7 H 1.082959 0.000000 8 C 2.480640 2.695389 0.000000 9 H 3.443728 3.758437 1.074893 0.000000 10 H 2.720285 2.492162 1.075284 1.840607 0.000000 11 H 3.407294 4.302818 2.695697 2.489307 3.757745 12 H 3.880092 4.962953 4.635923 4.806150 5.567725 13 N 3.726193 4.597825 5.687362 6.291509 6.292339 14 O 4.142010 4.825394 6.352933 7.055302 6.806480 15 O 4.656148 5.594896 6.351362 6.827339 7.077787 16 H 2.157554 2.486185 4.635678 5.566381 4.805985 17 Cl 3.799799 3.919987 2.665848 2.682063 2.681899 18 I 3.957495 4.010355 2.678911 2.919506 2.919856 11 12 13 14 15 11 H 0.000000 12 H 2.486361 0.000000 13 N 4.597829 2.661598 0.000000 14 O 5.597578 3.799194 1.225593 0.000000 15 O 4.819677 2.516409 1.225832 2.168584 0.000000 16 H 4.963494 4.288728 2.662414 2.521081 3.800640 17 Cl 3.894858 5.545166 6.507749 6.913332 7.313257 18 I 4.034650 5.760318 6.770889 7.571115 7.187459 16 17 18 16 H 0.000000 17 Cl 5.535851 0.000000 18 I 5.768862 5.282847 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.103578 -0.059928 1.216083 2 6 0 -2.727582 -0.331886 0.001167 3 6 0 -2.094563 -0.130659 -1.222974 4 6 0 -0.803003 0.368697 -1.225722 5 6 0 -0.142741 0.650931 -0.018018 6 6 0 -0.805352 0.421771 1.199333 7 1 0 -0.297630 0.624203 2.134234 8 6 0 1.214383 1.175422 -0.027963 9 1 0 1.662946 1.481536 -0.955584 10 1 0 1.657962 1.532089 0.884322 11 1 0 -0.297813 0.542065 -2.167800 12 1 0 -2.614030 -0.361542 -2.142856 13 7 0 -4.097288 -0.856996 0.010879 14 8 0 -4.827574 -0.532587 0.940137 15 8 0 -4.435512 -1.587601 -0.913505 16 1 0 -2.633514 -0.227071 2.143720 17 17 0 0.503889 3.743837 -0.099988 18 53 0 2.670118 -1.072493 0.037417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6025963 0.2302860 0.1808384 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1144.7031622818 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.103578 -0.059928 1.216083 2 C 2 1.9255 1.100 -2.727582 -0.331886 0.001167 3 C 3 1.9255 1.100 -2.094563 -0.130659 -1.222974 4 C 4 1.9255 1.100 -0.803003 0.368697 -1.225722 5 C 5 1.9255 1.100 -0.142741 0.650931 -0.018018 6 C 6 1.9255 1.100 -0.805352 0.421771 1.199333 7 H 7 1.4430 1.100 -0.297630 0.624203 2.134234 8 C 8 1.9255 1.100 1.214383 1.175422 -0.027963 9 H 9 1.4430 1.100 1.662946 1.481536 -0.955584 10 H 10 1.4430 1.100 1.657962 1.532089 0.884322 11 H 11 1.4430 1.100 -0.297813 0.542065 -2.167800 12 H 12 1.4430 1.100 -2.614030 -0.361542 -2.142856 13 N 13 1.8300 1.100 -4.097288 -0.856996 0.010879 14 O 14 1.7500 1.100 -4.827574 -0.532587 0.940137 15 O 15 1.7500 1.100 -4.435512 -1.587601 -0.913505 16 H 16 1.4430 1.100 -2.633514 -0.227071 2.143720 17 Cl 17 1.9735 1.100 0.503889 3.743837 -0.099988 18 I 18 2.2500 1.100 2.670118 -1.072493 0.037417 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004191 -0.000471 0.001985 Ang= -0.53 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10134732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1107 66. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 890 314. Error on total polarization charges = 0.02569 SCF Done: E(RB3LYP) = -7855.51919143 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566310 -0.001881973 0.000238227 2 6 0.000379213 0.000611106 -0.000195125 3 6 -0.000493577 0.001517854 0.000458498 4 6 -0.000506677 -0.000536094 0.000198966 5 6 -0.000637420 0.000997296 0.000346283 6 6 -0.000559154 -0.000567596 0.000140606 7 1 0.000195605 -0.000061527 -0.000028487 8 6 0.000943536 0.010825117 -0.000371645 9 1 0.000178436 0.000560387 -0.000169791 10 1 0.000227710 0.000648500 0.000224031 11 1 0.000120837 -0.000182549 -0.000131826 12 1 0.000148444 0.000034553 -0.000140380 13 7 0.001021847 -0.000594722 -0.000062303 14 8 -0.001414520 0.001250382 -0.001123297 15 8 0.000019853 -0.000955751 0.001435997 16 1 0.000171975 0.000054778 -0.000068315 17 17 0.000929960 -0.005281469 -0.000652595 18 53 -0.000159756 -0.006438290 -0.000098846 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825117 RMS 0.001968097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915858 RMS 0.000827521 Search for a saddle point. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00390 0.00338 0.01325 0.01483 0.01785 Eigenvalues --- 0.01825 0.02038 0.02114 0.02174 0.02194 Eigenvalues --- 0.02225 0.02242 0.02262 0.02276 0.02626 Eigenvalues --- 0.02792 0.07786 0.11245 0.12156 0.15358 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.18663 Eigenvalues --- 0.22002 0.22994 0.24021 0.24996 0.24999 Eigenvalues --- 0.25024 0.25496 0.31473 0.32477 0.35723 Eigenvalues --- 0.35723 0.35993 0.36003 0.36574 0.37425 Eigenvalues --- 0.41986 0.42860 0.45999 0.46228 0.47490 Eigenvalues --- 0.48749 0.90995 0.91191 Eigenvectors required to have negative eigenvalues: R15 R16 R19 R17 D34 1 -0.63634 0.42672 -0.29674 -0.29620 0.21146 D29 D30 D33 R18 R20 1 -0.20661 0.18982 -0.18497 0.14348 0.14331 RFO step: Lambda0=4.196435345D-03 Lambda=-2.27738115D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.04707713 RMS(Int)= 0.00287134 Iteration 2 RMS(Cart)= 0.00307456 RMS(Int)= 0.00044004 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00043997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63165 -0.00001 0.00000 0.00132 0.00132 2.63297 R2 2.61692 0.00045 0.00000 -0.00051 -0.00051 2.61641 R3 2.04342 -0.00012 0.00000 -0.00079 -0.00079 2.04263 R4 2.63190 -0.00004 0.00000 0.00131 0.00131 2.63321 R5 2.77213 0.00045 0.00000 -0.00068 -0.00068 2.77145 R6 2.61677 0.00045 0.00000 -0.00068 -0.00068 2.61609 R7 2.04347 -0.00015 0.00000 -0.00084 -0.00084 2.04263 R8 2.65515 0.00044 0.00000 0.00102 0.00102 2.65617 R9 2.04648 0.00004 0.00000 -0.00005 -0.00005 2.04643 R10 2.65472 0.00047 0.00000 0.00091 0.00091 2.65563 R11 2.74952 0.00237 0.00000 -0.00079 -0.00079 2.74873 R12 2.04650 0.00003 0.00000 -0.00006 -0.00006 2.04644 R13 2.03125 0.00062 0.00000 -0.00172 -0.00151 2.02974 R14 2.03199 0.00028 0.00000 -0.00228 -0.00201 2.02998 R15 5.03772 0.00374 0.00000 -0.20877 -0.20865 4.82908 R16 5.06241 -0.00392 0.00000 0.13631 0.13627 5.19868 R17 5.06836 0.00082 0.00000 -0.10144 -0.10155 4.96681 R18 5.51707 -0.00136 0.00000 0.04480 0.04477 5.56184 R19 5.06805 0.00083 0.00000 -0.10212 -0.10222 4.96583 R20 5.51773 -0.00133 0.00000 0.04550 0.04547 5.56320 R21 2.31603 0.00108 0.00000 0.00168 0.00168 2.31771 R22 2.31649 0.00092 0.00000 0.00175 0.00175 2.31824 A1 2.06854 0.00010 0.00000 0.00140 0.00140 2.06994 A2 2.09281 0.00010 0.00000 -0.00119 -0.00119 2.09162 A3 2.12184 -0.00019 0.00000 -0.00021 -0.00021 2.12163 A4 2.13521 -0.00010 0.00000 -0.00216 -0.00216 2.13305 A5 2.07431 -0.00009 0.00000 0.00086 0.00086 2.07517 A6 2.07364 0.00019 0.00000 0.00133 0.00132 2.07497 A7 2.06892 -0.00001 0.00000 0.00120 0.00120 2.07012 A8 2.09267 0.00016 0.00000 -0.00114 -0.00114 2.09153 A9 2.12159 -0.00014 0.00000 -0.00006 -0.00006 2.12153 A10 2.10486 0.00044 0.00000 0.00028 0.00028 2.10514 A11 2.08813 -0.00004 0.00000 0.00050 0.00050 2.08863 A12 2.09020 -0.00040 0.00000 -0.00079 -0.00079 2.08941 A13 2.08338 -0.00073 0.00000 -0.00072 -0.00074 2.08264 A14 2.10001 0.00028 0.00000 0.00029 0.00026 2.10027 A15 2.09980 0.00045 0.00000 0.00043 0.00041 2.10021 A16 2.10529 0.00031 0.00000 0.00006 0.00006 2.10535 A17 2.08759 0.00004 0.00000 0.00060 0.00060 2.08819 A18 2.09031 -0.00035 0.00000 -0.00066 -0.00066 2.08965 A19 2.09186 0.00006 0.00000 0.01096 0.00873 2.10058 A20 2.09272 0.00002 0.00000 0.01112 0.00889 2.10161 A21 1.66986 0.00063 0.00000 0.01984 0.01954 1.68940 A22 1.77645 -0.00025 0.00000 -0.02532 -0.02534 1.75111 A23 2.05506 -0.00072 0.00000 0.01314 0.01046 2.06552 A24 2.83688 -0.00038 0.00000 0.00548 0.00580 2.84268 A25 2.46304 0.00002 0.00000 -0.00837 -0.00816 2.45488 A26 2.46285 0.00001 0.00000 -0.00839 -0.00818 2.45467 A27 2.05628 0.00007 0.00000 0.00170 0.00169 2.05797 A28 2.05554 0.00030 0.00000 0.00246 0.00245 2.05799 A29 2.17136 -0.00038 0.00000 -0.00414 -0.00414 2.16722 A30 0.70052 -0.00012 0.00000 0.01685 0.01671 0.71723 A31 0.64135 0.00016 0.00000 -0.00345 -0.00389 0.63746 D1 -0.00521 -0.00013 0.00000 -0.00149 -0.00148 -0.00669 D2 3.12947 0.00002 0.00000 0.00298 0.00298 3.13245 D3 3.13733 -0.00007 0.00000 -0.00126 -0.00126 3.13607 D4 -0.01117 0.00009 0.00000 0.00320 0.00320 -0.00797 D5 0.01803 0.00002 0.00000 -0.00366 -0.00366 0.01437 D6 -3.12460 0.00001 0.00000 -0.00013 -0.00013 -3.12473 D7 -3.12453 -0.00005 0.00000 -0.00388 -0.00388 -3.12841 D8 0.01603 -0.00005 0.00000 -0.00035 -0.00035 0.01567 D9 -0.00997 0.00006 0.00000 0.00280 0.00280 -0.00717 D10 3.13434 0.00012 0.00000 0.00282 0.00282 3.13716 D11 3.13853 -0.00009 0.00000 -0.00167 -0.00167 3.13687 D12 -0.00034 -0.00003 0.00000 -0.00164 -0.00164 -0.00198 D13 0.52251 -0.00203 0.00000 -0.15143 -0.15143 0.37108 D14 -2.62291 -0.00154 0.00000 -0.14877 -0.14878 -2.77168 D15 -2.62575 -0.00188 0.00000 -0.14714 -0.14713 -2.77288 D16 0.51202 -0.00139 0.00000 -0.14448 -0.14448 0.36754 D17 0.01239 0.00014 0.00000 0.00102 0.00102 0.01341 D18 -3.13017 0.00012 0.00000 0.00156 0.00155 -3.12861 D19 -3.13197 0.00007 0.00000 0.00100 0.00100 -3.13097 D20 0.00866 0.00006 0.00000 0.00153 0.00153 0.01019 D21 0.00006 -0.00025 0.00000 -0.00600 -0.00600 -0.00593 D22 3.14155 0.00005 0.00000 0.00545 0.00544 -3.13619 D23 -3.14056 -0.00024 0.00000 -0.00653 -0.00653 3.13609 D24 0.00092 0.00006 0.00000 0.00491 0.00491 0.00584 D25 -0.01565 0.00018 0.00000 0.00736 0.00736 -0.00830 D26 3.12697 0.00018 0.00000 0.00383 0.00383 3.13080 D27 3.12604 -0.00013 0.00000 -0.00408 -0.00408 3.12196 D28 -0.01451 -0.00012 0.00000 -0.00762 -0.00762 -0.02213 D29 0.15404 0.00109 0.00000 -0.06663 -0.06693 0.08711 D30 2.97596 -0.00134 0.00000 0.06127 0.06158 3.03754 D31 1.56513 -0.00015 0.00000 -0.00253 -0.00253 1.56261 D32 -1.57634 -0.00008 0.00000 -0.00238 -0.00240 -1.57875 D33 -2.98766 0.00139 0.00000 -0.05508 -0.05537 -3.04303 D34 -0.16573 -0.00104 0.00000 0.07283 0.07314 -0.09260 D35 -1.57657 0.00015 0.00000 0.00903 0.00903 -1.56753 D36 1.56514 0.00022 0.00000 0.00917 0.00916 1.57430 D37 0.39215 0.00026 0.00000 -0.00577 -0.00608 0.38607 D38 0.15765 -0.00040 0.00000 0.01668 0.01650 0.17415 D39 0.57512 0.00028 0.00000 -0.00500 -0.00524 0.56987 D40 -0.15601 0.00039 0.00000 -0.01591 -0.01565 -0.17166 D41 -0.39198 -0.00036 0.00000 0.00563 0.00597 -0.38601 D42 -0.15760 0.00041 0.00000 -0.01665 -0.01647 -0.17407 D43 0.15598 -0.00039 0.00000 0.01592 0.01567 0.17165 Item Value Threshold Converged? Maximum Force 0.003916 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.297363 0.001800 NO RMS Displacement 0.047179 0.001200 NO Predicted change in Energy= 8.431350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005036 0.021733 0.000533 2 6 0 -0.001830 -0.003988 1.393600 3 6 0 1.178800 -0.020447 2.133534 4 6 0 2.385936 -0.019522 1.455801 5 6 0 2.418129 0.013893 0.050981 6 6 0 1.209044 0.039272 -0.664799 7 1 0 1.226306 0.075215 -1.746994 8 6 0 3.689816 0.007891 -0.655093 9 1 0 4.610808 -0.102611 -0.113580 10 1 0 3.716542 -0.062921 -1.726642 11 1 0 3.313850 -0.044377 2.013551 12 1 0 1.136439 -0.036124 3.213505 13 7 0 -1.284147 -0.010936 2.105288 14 8 0 -2.278186 -0.387932 1.493721 15 8 0 -1.293943 0.359512 3.274734 16 1 0 -0.943862 0.028670 -0.535125 17 17 0 3.918201 -2.530218 -0.845091 18 53 0 4.159830 2.711601 -0.847913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393308 0.000000 3 C 2.439864 1.393434 0.000000 4 C 2.799331 2.388626 1.384377 0.000000 5 C 2.423703 2.767516 2.423663 1.405586 0.000000 6 C 1.384545 2.388534 2.799133 2.425999 1.405301 7 H 2.138437 3.373117 3.881997 3.407581 2.157989 8 C 3.752595 4.222030 3.752659 2.481276 1.454567 9 H 4.618929 4.853633 4.103042 2.723953 2.201930 10 H 4.103711 4.854449 4.619838 3.449687 2.202662 11 H 3.882218 3.373381 2.138553 1.082925 2.158100 12 H 3.410205 2.146798 1.080915 2.156627 3.412739 13 N 2.463165 1.466589 2.463127 3.727118 4.234104 14 O 2.750390 2.310679 3.534849 4.678803 4.929334 15 O 3.534935 2.310921 2.749757 4.122341 4.928643 16 H 1.080912 2.146735 3.410256 3.879905 3.412729 17 Cl 4.755978 5.173028 4.761877 3.734372 3.086367 18 I 5.030045 5.451441 5.023908 3.989089 3.334540 6 7 8 9 10 6 C 0.000000 7 H 1.082929 0.000000 8 C 2.480989 2.695489 0.000000 9 H 3.449054 3.762249 1.074092 0.000000 10 H 2.724977 2.494148 1.074219 1.844792 0.000000 11 H 3.407457 4.302771 2.695505 2.492023 3.761855 12 H 3.879716 4.962562 4.635486 4.810942 5.573393 13 N 3.727184 4.598898 5.688617 6.299387 6.300260 14 O 4.123407 4.795644 6.355402 7.079765 6.812719 15 O 4.678399 5.625854 6.356496 6.823512 7.092051 16 H 2.156834 2.486045 4.635277 5.572189 4.811182 17 Cl 3.738224 3.853312 2.555437 2.628325 2.627804 18 I 3.985223 4.045298 2.751025 2.943198 2.943916 11 12 13 14 15 11 H 0.000000 12 H 2.486177 0.000000 13 N 4.599033 2.662332 0.000000 14 O 5.626644 3.839413 1.226481 0.000000 15 O 4.794316 2.463135 1.226757 2.167814 0.000000 16 H 4.962781 4.287665 2.662544 2.463776 3.840187 17 Cl 3.836207 5.516422 6.489679 6.960937 7.244995 18 I 4.061905 5.760729 6.765388 7.519202 7.229950 16 17 18 16 H 0.000000 17 Cl 5.503058 0.000000 18 I 5.774393 5.247386 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.107277 -0.043487 1.215846 2 6 0 -2.728573 -0.322078 0.000245 3 6 0 -2.096745 -0.108111 -1.223139 4 6 0 -0.811607 0.406592 -1.224425 5 6 0 -0.153353 0.691399 -0.015599 6 6 0 -0.815754 0.455227 1.201084 7 1 0 -0.311032 0.662871 2.136432 8 6 0 1.194428 1.238373 -0.024135 9 1 0 1.666710 1.503612 -0.951643 10 1 0 1.662461 1.545564 0.892667 11 1 0 -0.308962 0.590993 -2.165738 12 1 0 -2.613444 -0.341711 -2.143373 13 7 0 -4.092329 -0.861508 0.008539 14 8 0 -4.774776 -0.681758 1.011639 15 8 0 -4.478213 -1.462675 -0.988770 16 1 0 -2.635244 -0.219413 2.142492 17 17 0 0.520316 3.702639 -0.080927 18 53 0 2.669390 -1.083175 0.030999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6050568 0.2300635 0.1814882 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1144.5007720014 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.107277 -0.043487 1.215846 2 C 2 1.9255 1.100 -2.728573 -0.322078 0.000245 3 C 3 1.9255 1.100 -2.096745 -0.108111 -1.223139 4 C 4 1.9255 1.100 -0.811607 0.406592 -1.224425 5 C 5 1.9255 1.100 -0.153353 0.691399 -0.015599 6 C 6 1.9255 1.100 -0.815754 0.455227 1.201084 7 H 7 1.4430 1.100 -0.311032 0.662871 2.136432 8 C 8 1.9255 1.100 1.194428 1.238373 -0.024135 9 H 9 1.4430 1.100 1.666710 1.503612 -0.951643 10 H 10 1.4430 1.100 1.662461 1.545564 0.892667 11 H 11 1.4430 1.100 -0.308962 0.590993 -2.165738 12 H 12 1.4430 1.100 -2.613444 -0.341711 -2.143373 13 N 13 1.8300 1.100 -4.092329 -0.861508 0.008539 14 O 14 1.7500 1.100 -4.774776 -0.681758 1.011639 15 O 15 1.7500 1.100 -4.478213 -1.462675 -0.988770 16 H 16 1.4430 1.100 -2.635244 -0.219413 2.142492 17 Cl 17 1.9735 1.100 0.520316 3.702639 -0.080927 18 I 18 2.2500 1.100 2.669390 -1.083175 0.030999 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 -0.005376 -0.000653 0.000821 Ang= -0.63 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10212075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 804 608. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1174 1143. Error on total polarization charges = 0.02584 SCF Done: E(RB3LYP) = -7855.51845066 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377095 -0.001167727 0.000207374 2 6 0.000681003 0.000269433 -0.000316704 3 6 -0.000435785 0.000911927 0.000270428 4 6 -0.000271314 -0.000296424 -0.000087479 5 6 -0.000712764 0.000759526 0.000464121 6 6 -0.000252749 -0.000137729 0.000196731 7 1 0.000133005 -0.000154415 -0.000028995 8 6 0.000194921 0.004808164 0.000033845 9 1 0.000257812 0.001430867 -0.000086082 10 1 0.000212540 0.001498826 -0.000025705 11 1 0.000088714 0.000007399 -0.000078401 12 1 0.000120132 -0.000052747 -0.000059239 13 7 0.000114056 -0.000170487 0.000210694 14 8 -0.000724803 0.000929221 -0.000345624 15 8 -0.000075774 -0.000881360 0.000493551 16 1 0.000126421 0.000101393 -0.000086718 17 17 0.000664198 -0.004543286 -0.000543077 18 53 0.000257481 -0.003312583 -0.000218722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808164 RMS 0.001119184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387056 RMS 0.000509512 Search for a saddle point. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00868 0.00362 0.01304 0.01385 0.01784 Eigenvalues --- 0.01823 0.02039 0.02114 0.02174 0.02194 Eigenvalues --- 0.02224 0.02241 0.02254 0.02276 0.02426 Eigenvalues --- 0.02772 0.07805 0.11240 0.12123 0.15510 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.18746 Eigenvalues --- 0.22002 0.22994 0.24021 0.24998 0.25000 Eigenvalues --- 0.25020 0.25524 0.31532 0.32524 0.35723 Eigenvalues --- 0.35723 0.35993 0.36003 0.36555 0.37385 Eigenvalues --- 0.41986 0.42860 0.45999 0.46228 0.47490 Eigenvalues --- 0.48747 0.90977 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 R19 R17 D34 1 -0.57899 0.52224 -0.23235 -0.22684 0.22324 D30 R20 D29 R18 D33 1 0.21278 0.20863 -0.20850 0.20710 -0.19804 RFO step: Lambda0=1.254241769D-03 Lambda=-1.02007193D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06181237 RMS(Int)= 0.00562797 Iteration 2 RMS(Cart)= 0.00631779 RMS(Int)= 0.00096152 Iteration 3 RMS(Cart)= 0.00006492 RMS(Int)= 0.00096017 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00001 0.00000 0.00129 0.00129 2.63426 R2 2.61641 0.00031 0.00000 -0.00052 -0.00052 2.61589 R3 2.04263 -0.00007 0.00000 -0.00094 -0.00094 2.04169 R4 2.63321 -0.00005 0.00000 0.00113 0.00113 2.63433 R5 2.77145 0.00077 0.00000 0.00365 0.00365 2.77510 R6 2.61609 0.00038 0.00000 -0.00034 -0.00034 2.61575 R7 2.04263 -0.00006 0.00000 -0.00096 -0.00096 2.04167 R8 2.65617 0.00010 0.00000 0.00027 0.00027 2.65645 R9 2.04643 0.00004 0.00000 -0.00003 -0.00003 2.04641 R10 2.65563 0.00018 0.00000 0.00054 0.00054 2.65617 R11 2.74873 0.00180 0.00000 0.00026 0.00026 2.74899 R12 2.04644 0.00003 0.00000 -0.00006 -0.00006 2.04637 R13 2.02974 0.00032 0.00000 -0.00079 -0.00008 2.02966 R14 2.02998 0.00018 0.00000 -0.00098 0.00000 2.02998 R15 4.82908 0.00239 0.00000 -0.19766 -0.19729 4.63179 R16 5.19868 -0.00167 0.00000 0.19630 0.19618 5.39487 R17 4.96681 0.00118 0.00000 -0.04258 -0.04302 4.92380 R18 5.56184 -0.00087 0.00000 0.04826 0.04821 5.61005 R19 4.96583 0.00111 0.00000 -0.04724 -0.04757 4.91826 R20 5.56320 -0.00087 0.00000 0.05001 0.04991 5.61311 R21 2.31771 0.00047 0.00000 0.00135 0.00135 2.31906 R22 2.31824 0.00021 0.00000 0.00084 0.00084 2.31907 A1 2.06994 0.00004 0.00000 0.00129 0.00129 2.07123 A2 2.09162 0.00012 0.00000 -0.00049 -0.00049 2.09113 A3 2.12163 -0.00016 0.00000 -0.00080 -0.00080 2.12083 A4 2.13305 -0.00012 0.00000 -0.00222 -0.00223 2.13082 A5 2.07517 0.00005 0.00000 0.00114 0.00114 2.07631 A6 2.07497 0.00007 0.00000 0.00109 0.00108 2.07605 A7 2.07012 0.00000 0.00000 0.00111 0.00111 2.07123 A8 2.09153 0.00012 0.00000 -0.00086 -0.00086 2.09067 A9 2.12153 -0.00012 0.00000 -0.00024 -0.00024 2.12129 A10 2.10514 0.00029 0.00000 0.00044 0.00044 2.10558 A11 2.08863 -0.00003 0.00000 0.00051 0.00051 2.08914 A12 2.08941 -0.00026 0.00000 -0.00095 -0.00095 2.08846 A13 2.08264 -0.00047 0.00000 -0.00078 -0.00079 2.08185 A14 2.10027 0.00023 0.00000 0.00052 0.00050 2.10077 A15 2.10021 0.00024 0.00000 0.00015 0.00013 2.10034 A16 2.10535 0.00026 0.00000 0.00025 0.00025 2.10560 A17 2.08819 0.00001 0.00000 0.00077 0.00077 2.08895 A18 2.08965 -0.00026 0.00000 -0.00102 -0.00102 2.08863 A19 2.10058 0.00027 0.00000 0.01201 0.00743 2.10802 A20 2.10161 0.00019 0.00000 0.01119 0.00664 2.10825 A21 1.68940 0.00047 0.00000 0.02082 0.02000 1.70940 A22 1.75111 -0.00009 0.00000 -0.02179 -0.02205 1.72906 A23 2.06552 -0.00058 0.00000 0.00728 0.00139 2.06691 A24 2.84268 -0.00037 0.00000 0.00098 0.00205 2.84472 A25 2.45488 0.00008 0.00000 -0.00354 -0.00262 2.45226 A26 2.45467 0.00012 0.00000 -0.00202 -0.00113 2.45354 A27 2.05797 0.00024 0.00000 0.00229 0.00228 2.06026 A28 2.05799 0.00016 0.00000 0.00198 0.00198 2.05997 A29 2.16722 -0.00040 0.00000 -0.00427 -0.00427 2.16296 A30 0.71723 -0.00021 0.00000 0.00808 0.00720 0.72444 A31 0.63746 0.00007 0.00000 -0.00468 -0.00551 0.63195 D1 -0.00669 -0.00006 0.00000 -0.00076 -0.00075 -0.00745 D2 3.13245 0.00000 0.00000 0.00347 0.00347 3.13592 D3 3.13607 -0.00002 0.00000 -0.00016 -0.00016 3.13591 D4 -0.00797 0.00004 0.00000 0.00406 0.00406 -0.00391 D5 0.01437 -0.00001 0.00000 -0.00551 -0.00551 0.00886 D6 -3.12473 -0.00006 0.00000 -0.00690 -0.00690 -3.13162 D7 -3.12841 -0.00005 0.00000 -0.00612 -0.00612 -3.13453 D8 0.01567 -0.00010 0.00000 -0.00750 -0.00750 0.00817 D9 -0.00717 0.00005 0.00000 0.00550 0.00550 -0.00168 D10 3.13716 0.00007 0.00000 0.00380 0.00380 3.14096 D11 3.13687 -0.00001 0.00000 0.00127 0.00127 3.13814 D12 -0.00198 0.00001 0.00000 -0.00042 -0.00042 -0.00241 D13 0.37108 -0.00116 0.00000 -0.21266 -0.21266 0.15842 D14 -2.77168 -0.00101 0.00000 -0.20995 -0.20995 -2.98164 D15 -2.77288 -0.00110 0.00000 -0.20858 -0.20857 -2.98146 D16 0.36754 -0.00095 0.00000 -0.20587 -0.20587 0.16167 D17 0.01341 0.00003 0.00000 -0.00398 -0.00398 0.00943 D18 -3.12861 0.00001 0.00000 -0.00462 -0.00462 -3.13323 D19 -3.13097 0.00001 0.00000 -0.00226 -0.00226 -3.13323 D20 0.01019 -0.00001 0.00000 -0.00290 -0.00290 0.00729 D21 -0.00593 -0.00010 0.00000 -0.00207 -0.00207 -0.00801 D22 -3.13619 0.00005 0.00000 0.00908 0.00907 -3.12711 D23 3.13609 -0.00007 0.00000 -0.00143 -0.00144 3.13466 D24 0.00584 0.00008 0.00000 0.00971 0.00971 0.01555 D25 -0.00830 0.00009 0.00000 0.00695 0.00694 -0.00135 D26 3.13080 0.00014 0.00000 0.00833 0.00833 3.13913 D27 3.12196 -0.00006 0.00000 -0.00420 -0.00420 3.11776 D28 -0.02213 -0.00001 0.00000 -0.00282 -0.00281 -0.02494 D29 0.08711 0.00033 0.00000 -0.09209 -0.09235 -0.00523 D30 3.03754 -0.00042 0.00000 0.09516 0.09539 3.13293 D31 1.56261 -0.00003 0.00000 0.00291 0.00296 1.56557 D32 -1.57875 -0.00004 0.00000 0.00195 0.00191 -1.57683 D33 -3.04303 0.00049 0.00000 -0.08082 -0.08107 -3.12410 D34 -0.09260 -0.00026 0.00000 0.10642 0.10666 0.01406 D35 -1.56753 0.00013 0.00000 0.01417 0.01424 -1.55330 D36 1.57430 0.00012 0.00000 0.01322 0.01319 1.58749 D37 0.38607 0.00042 0.00000 0.00623 0.00541 0.39148 D38 0.17415 -0.00029 0.00000 0.00974 0.00910 0.18326 D39 0.56987 0.00030 0.00000 -0.00575 -0.00698 0.56289 D40 -0.17166 0.00028 0.00000 -0.00910 -0.00844 -0.18010 D41 -0.38601 -0.00045 0.00000 -0.00562 -0.00459 -0.39059 D42 -0.17407 0.00029 0.00000 -0.01001 -0.00938 -0.18344 D43 0.17165 -0.00027 0.00000 0.00958 0.00894 0.18059 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.431541 0.001800 NO RMS Displacement 0.064334 0.001200 NO Predicted change in Energy= 9.622863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004848 -0.002507 0.000444 2 6 0 -0.003222 -0.003178 1.394434 3 6 0 1.178684 -0.013050 2.133568 4 6 0 2.385656 -0.024495 1.456011 5 6 0 2.418484 -0.014722 0.050697 6 6 0 1.208901 -0.002928 -0.665150 7 1 0 1.226863 0.006960 -1.747851 8 6 0 3.689970 -0.045008 -0.655397 9 1 0 4.618072 -0.070315 -0.115429 10 1 0 3.722881 -0.045759 -1.729112 11 1 0 3.313837 -0.040133 2.013627 12 1 0 1.136583 -0.012629 3.213152 13 7 0 -1.287213 0.004552 2.107080 14 8 0 -2.311769 -0.159570 1.451825 15 8 0 -1.271358 0.176419 3.322082 16 1 0 -0.942898 -0.000022 -0.535609 17 17 0 3.924055 -2.478791 -0.827138 18 53 0 4.154018 2.763889 -0.867221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393991 0.000000 3 C 2.439483 1.394030 0.000000 4 C 2.798870 2.389767 1.384195 0.000000 5 C 2.423884 2.769553 2.423934 1.405731 0.000000 6 C 1.384269 2.389796 2.798899 2.425807 1.405585 7 H 2.138629 3.374487 3.881769 3.407128 2.157593 8 C 3.752814 4.224124 3.753119 2.481874 1.454703 9 H 4.624869 4.862155 4.109824 2.730421 2.206552 10 H 4.109647 4.862325 4.625398 3.454509 2.206839 11 H 3.881751 3.374559 2.138690 1.082912 2.157636 12 H 3.409466 2.146388 1.080405 2.155892 3.412389 13 N 2.466257 1.468522 2.466102 3.730242 4.238075 14 O 2.730029 2.314549 3.559424 4.699369 4.935528 15 O 3.559402 2.314358 2.729683 4.110516 4.934920 16 H 1.080415 2.146641 3.409660 3.878972 3.412164 17 Cl 4.717325 5.146606 4.731038 3.688225 3.018107 18 I 5.069709 5.482188 5.056554 4.037275 3.402254 6 7 8 9 10 6 C 0.000000 7 H 1.082895 0.000000 8 C 2.481445 2.695005 0.000000 9 H 3.453865 3.764448 1.074048 0.000000 10 H 2.730192 2.496646 1.074220 1.845520 0.000000 11 H 3.407049 4.301905 2.695401 2.496962 3.765029 12 H 3.878988 4.961863 4.635354 4.817006 5.578173 13 N 3.730402 4.602290 5.692634 6.310114 6.310305 14 O 4.111111 4.773632 6.361947 7.105416 6.822633 15 O 4.699135 5.654559 6.362715 6.823690 7.106782 16 H 2.155697 2.485446 4.634635 5.577265 4.816227 17 Cl 3.678071 3.781735 2.451038 2.605561 2.602629 18 I 4.045963 4.116358 2.854840 2.968711 2.970329 11 12 13 14 15 11 H 0.000000 12 H 2.485971 0.000000 13 N 4.602216 2.664297 0.000000 14 O 5.654850 3.874918 1.227196 0.000000 15 O 4.773150 2.417805 1.227200 2.166381 0.000000 16 H 4.961855 4.286911 2.665028 2.418503 3.875667 17 Cl 3.793331 5.493260 6.475643 7.032635 7.159503 18 I 4.107033 5.784757 6.787297 7.465318 7.326661 16 17 18 16 H 0.000000 17 Cl 5.469600 0.000000 18 I 5.807557 5.247874 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.119865 -0.036709 1.216863 2 6 0 -2.736181 -0.323659 -0.000111 3 6 0 -2.107160 -0.089940 -1.222006 4 6 0 -0.830937 0.446016 -1.220207 5 6 0 -0.178165 0.737888 -0.009927 6 6 0 -0.839254 0.488742 1.205210 7 1 0 -0.341395 0.709088 2.141290 8 6 0 1.155956 1.317763 -0.015214 9 1 0 1.661152 1.525886 -0.939898 10 1 0 1.657943 1.550864 0.905450 11 1 0 -0.329825 0.641574 -2.160070 12 1 0 -2.619337 -0.326884 -2.143313 13 7 0 -4.091920 -0.888020 0.004965 14 8 0 -4.696278 -0.927916 1.072283 15 8 0 -4.551945 -1.293008 -1.058229 16 1 0 -2.643535 -0.227710 2.142382 17 17 0 0.498817 3.678891 -0.044078 18 53 0 2.692415 -1.088133 0.017521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6029713 0.2280836 0.1805877 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1140.7817422598 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.119865 -0.036709 1.216863 2 C 2 1.9255 1.100 -2.736181 -0.323659 -0.000111 3 C 3 1.9255 1.100 -2.107160 -0.089940 -1.222006 4 C 4 1.9255 1.100 -0.830937 0.446016 -1.220207 5 C 5 1.9255 1.100 -0.178165 0.737888 -0.009927 6 C 6 1.9255 1.100 -0.839254 0.488742 1.205210 7 H 7 1.4430 1.100 -0.341395 0.709088 2.141290 8 C 8 1.9255 1.100 1.155956 1.317763 -0.015214 9 H 9 1.4430 1.100 1.661152 1.525886 -0.939898 10 H 10 1.4430 1.100 1.657943 1.550864 0.905450 11 H 11 1.4430 1.100 -0.329825 0.641574 -2.160070 12 H 12 1.4430 1.100 -2.619337 -0.326884 -2.143313 13 N 13 1.8300 1.100 -4.091920 -0.888020 0.004965 14 O 14 1.7500 1.100 -4.696278 -0.927916 1.072283 15 O 15 1.7500 1.100 -4.551945 -1.293008 -1.058229 16 H 16 1.4430 1.100 -2.643535 -0.227710 2.142382 17 Cl 17 1.9735 1.100 0.498817 3.678891 -0.044078 18 I 18 2.2500 1.100 2.692415 -1.088133 0.017521 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999958 -0.008800 -0.001189 -0.002202 Ang= -1.05 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10201008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1728 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 812 248. Error on total polarization charges = 0.02599 SCF Done: E(RB3LYP) = -7855.51864063 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405458 -0.000239388 0.000382713 2 6 0.000649153 -0.000142030 -0.000374344 3 6 -0.000585787 0.000335955 0.000122878 4 6 0.000114397 -0.000028758 -0.000343195 5 6 -0.000775636 0.001108222 0.000484587 6 6 0.000204917 0.000046244 0.000123801 7 1 0.000014242 -0.000093459 -0.000035725 8 6 0.000224224 -0.003651513 -0.000288941 9 1 -0.000059548 0.001566371 0.000182562 10 1 -0.000171495 0.001632552 0.000146038 11 1 0.000031582 0.000099552 0.000011396 12 1 0.000119544 -0.000087835 0.000068155 13 7 -0.000519661 0.000217766 0.000245684 14 8 0.000249443 0.000325991 0.000208758 15 8 -0.000075195 -0.000485156 -0.000283446 16 1 0.000002891 0.000091937 -0.000081367 17 17 0.000561490 -0.000910471 -0.000307154 18 53 0.000420896 0.000214022 -0.000262399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651513 RMS 0.000678438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134407 RMS 0.000284295 Search for a saddle point. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01108 0.00371 0.01305 0.01385 0.01784 Eigenvalues --- 0.01823 0.02039 0.02114 0.02174 0.02194 Eigenvalues --- 0.02223 0.02240 0.02247 0.02276 0.02416 Eigenvalues --- 0.02738 0.07813 0.11238 0.12130 0.15580 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.18752 Eigenvalues --- 0.22002 0.22992 0.24021 0.24996 0.25000 Eigenvalues --- 0.25019 0.25523 0.31543 0.32531 0.35723 Eigenvalues --- 0.35723 0.35993 0.36003 0.36554 0.37352 Eigenvalues --- 0.41986 0.42860 0.45999 0.46226 0.47490 Eigenvalues --- 0.48743 0.90969 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D34 D30 D29 1 0.57237 -0.53622 -0.24152 -0.23284 0.22942 D33 R19 R17 R18 R20 1 0.22075 0.20116 0.19812 -0.18884 -0.18773 RFO step: Lambda0=6.965949313D-05 Lambda=-3.57017366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03457189 RMS(Int)= 0.00169125 Iteration 2 RMS(Cart)= 0.00178498 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63426 -0.00022 0.00000 -0.00066 -0.00066 2.63360 R2 2.61589 0.00029 0.00000 0.00009 0.00009 2.61598 R3 2.04169 0.00004 0.00000 0.00001 0.00001 2.04170 R4 2.63433 -0.00016 0.00000 -0.00064 -0.00064 2.63370 R5 2.77510 0.00039 0.00000 0.00074 0.00074 2.77585 R6 2.61575 0.00035 0.00000 0.00032 0.00031 2.61606 R7 2.04167 0.00006 0.00000 0.00003 0.00003 2.04170 R8 2.65645 -0.00013 0.00000 -0.00050 -0.00050 2.65595 R9 2.04641 0.00003 0.00000 0.00003 0.00003 2.04644 R10 2.65617 -0.00003 0.00000 -0.00015 -0.00015 2.65602 R11 2.74899 0.00113 0.00000 0.00448 0.00448 2.75347 R12 2.04637 0.00004 0.00000 0.00003 0.00003 2.04640 R13 2.02966 0.00009 0.00000 0.00058 0.00051 2.03017 R14 2.02998 -0.00004 0.00000 0.00003 -0.00002 2.02996 R15 4.63179 -0.00002 0.00000 0.05954 0.05952 4.69131 R16 5.39487 0.00058 0.00000 -0.03105 -0.03106 5.36380 R17 4.92380 0.00048 0.00000 0.06667 0.06670 4.99049 R18 5.61005 -0.00016 0.00000 -0.04928 -0.04926 5.56079 R19 4.91826 0.00051 0.00000 0.06956 0.06958 4.98784 R20 5.61311 -0.00023 0.00000 -0.05238 -0.05237 5.56074 R21 2.31906 -0.00036 0.00000 0.00012 0.00012 2.31919 R22 2.31907 -0.00035 0.00000 -0.00010 -0.00010 2.31897 A1 2.07123 -0.00005 0.00000 -0.00045 -0.00046 2.07077 A2 2.09113 0.00010 0.00000 0.00047 0.00047 2.09160 A3 2.12083 -0.00005 0.00000 -0.00001 -0.00001 2.12082 A4 2.13082 0.00006 0.00000 0.00089 0.00089 2.13171 A5 2.07631 -0.00009 0.00000 -0.00096 -0.00095 2.07536 A6 2.07605 0.00003 0.00000 0.00006 0.00007 2.07612 A7 2.07123 -0.00005 0.00000 -0.00069 -0.00070 2.07053 A8 2.09067 0.00015 0.00000 0.00083 0.00083 2.09150 A9 2.12129 -0.00010 0.00000 -0.00014 -0.00013 2.12115 A10 2.10558 0.00010 0.00000 0.00037 0.00036 2.10594 A11 2.08914 -0.00004 0.00000 -0.00077 -0.00077 2.08837 A12 2.08846 -0.00006 0.00000 0.00040 0.00041 2.08887 A13 2.08185 -0.00017 0.00000 -0.00017 -0.00018 2.08167 A14 2.10077 0.00005 0.00000 -0.00013 -0.00013 2.10064 A15 2.10034 0.00012 0.00000 0.00037 0.00037 2.10071 A16 2.10560 0.00012 0.00000 0.00015 0.00015 2.10575 A17 2.08895 -0.00004 0.00000 -0.00050 -0.00050 2.08846 A18 2.08863 -0.00007 0.00000 0.00035 0.00035 2.08898 A19 2.10802 0.00007 0.00000 0.00028 0.00028 2.10830 A20 2.10825 0.00006 0.00000 -0.00004 -0.00003 2.10822 A21 1.70940 0.00080 0.00000 -0.00053 -0.00054 1.70886 A22 1.72906 -0.00060 0.00000 0.00853 0.00850 1.73757 A23 2.06691 -0.00013 0.00000 -0.00020 -0.00031 2.06660 A24 2.84472 -0.00020 0.00000 -0.00800 -0.00797 2.83676 A25 2.45226 0.00006 0.00000 0.00377 0.00364 2.45590 A26 2.45354 0.00009 0.00000 0.00392 0.00379 2.45733 A27 2.06026 0.00002 0.00000 -0.00415 -0.00415 2.05610 A28 2.05997 0.00011 0.00000 -0.00334 -0.00334 2.05663 A29 2.16296 -0.00013 0.00000 0.00750 0.00750 2.17045 A30 0.72444 -0.00010 0.00000 -0.01042 -0.01032 0.71412 A31 0.63195 0.00001 0.00000 0.00598 0.00600 0.63795 D1 -0.00745 0.00005 0.00000 0.00554 0.00554 -0.00191 D2 3.13592 0.00004 0.00000 0.00535 0.00535 3.14126 D3 3.13591 0.00004 0.00000 0.00305 0.00305 3.13896 D4 -0.00391 0.00002 0.00000 0.00285 0.00285 -0.00105 D5 0.00886 -0.00008 0.00000 -0.00750 -0.00749 0.00136 D6 -3.13162 -0.00006 0.00000 -0.00915 -0.00914 -3.14077 D7 -3.13453 -0.00006 0.00000 -0.00496 -0.00496 -3.13949 D8 0.00817 -0.00005 0.00000 -0.00661 -0.00661 0.00156 D9 -0.00168 0.00002 0.00000 0.00260 0.00260 0.00092 D10 3.14096 0.00001 0.00000 0.00184 0.00184 -3.14039 D11 3.13814 0.00004 0.00000 0.00280 0.00279 3.14093 D12 -0.00241 0.00002 0.00000 0.00203 0.00203 -0.00038 D13 0.15842 -0.00028 0.00000 -0.11169 -0.11169 0.04673 D14 -2.98164 -0.00043 0.00000 -0.11162 -0.11162 -3.09326 D15 -2.98146 -0.00029 0.00000 -0.11188 -0.11188 -3.09334 D16 0.16167 -0.00045 0.00000 -0.11181 -0.11181 0.04987 D17 0.00943 -0.00007 0.00000 -0.00882 -0.00882 0.00061 D18 -3.13323 -0.00007 0.00000 -0.00712 -0.00712 -3.14035 D19 -3.13323 -0.00005 0.00000 -0.00804 -0.00804 -3.14127 D20 0.00729 -0.00006 0.00000 -0.00634 -0.00634 0.00095 D21 -0.00801 0.00004 0.00000 0.00689 0.00689 -0.00112 D22 -3.12711 0.00001 0.00000 0.00338 0.00338 -3.12374 D23 3.13466 0.00004 0.00000 0.00519 0.00519 3.13985 D24 0.01555 0.00002 0.00000 0.00168 0.00168 0.01723 D25 -0.00135 0.00003 0.00000 0.00146 0.00146 0.00011 D26 3.13913 0.00002 0.00000 0.00311 0.00311 -3.14095 D27 3.11776 0.00006 0.00000 0.00496 0.00496 3.12272 D28 -0.02494 0.00004 0.00000 0.00661 0.00661 -0.01833 D29 -0.00523 -0.00080 0.00000 -0.00909 -0.00909 -0.01432 D30 3.13293 0.00079 0.00000 0.00722 0.00721 3.14014 D31 1.56557 -0.00002 0.00000 -0.00186 -0.00186 1.56371 D32 -1.57683 -0.00001 0.00000 -0.00185 -0.00186 -1.57869 D33 -3.12410 -0.00082 0.00000 -0.01264 -0.01263 -3.13673 D34 0.01406 0.00077 0.00000 0.00368 0.00367 0.01773 D35 -1.55330 -0.00004 0.00000 -0.00540 -0.00540 -1.55870 D36 1.58749 -0.00004 0.00000 -0.00540 -0.00540 1.58209 D37 0.39148 0.00032 0.00000 0.01365 0.01367 0.40514 D38 0.18326 -0.00025 0.00000 -0.01409 -0.01407 0.16919 D39 0.56289 -0.00000 0.00000 -0.00085 -0.00091 0.56198 D40 -0.18010 0.00024 0.00000 0.01320 0.01323 -0.16687 D41 -0.39059 -0.00036 0.00000 -0.01400 -0.01403 -0.40462 D42 -0.18344 0.00025 0.00000 0.01396 0.01395 -0.16949 D43 0.18059 -0.00024 0.00000 -0.01331 -0.01334 0.16726 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.231496 0.001800 NO RMS Displacement 0.034609 0.001200 NO Predicted change in Energy=-1.551267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006978 -0.003405 0.001973 2 6 0 -0.004691 -0.003130 1.395613 3 6 0 1.176650 -0.008804 2.135059 4 6 0 2.383621 -0.013773 1.457081 5 6 0 2.416451 -0.012367 0.051999 6 6 0 1.206800 -0.007207 -0.663660 7 1 0 1.224183 -0.006702 -1.746429 8 6 0 3.690278 -0.040071 -0.654871 9 1 0 4.618947 -0.048663 -0.114815 10 1 0 3.723473 -0.040522 -1.728567 11 1 0 3.311646 -0.019386 2.015179 12 1 0 1.134991 -0.009507 3.214674 13 7 0 -1.289383 0.001318 2.107832 14 8 0 -2.316010 -0.046083 1.437043 15 8 0 -1.264828 0.053916 3.333606 16 1 0 -0.945036 -0.001359 -0.534080 17 17 0 3.941869 -2.505001 -0.809139 18 53 0 4.154712 2.749459 -0.898485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.439480 1.393692 0.000000 4 C 2.798645 2.389126 1.384362 0.000000 5 C 2.423962 2.768991 2.424099 1.405466 0.000000 6 C 1.384319 2.389212 2.798882 2.425386 1.405508 7 H 2.138382 3.373807 3.881780 3.406879 2.157749 8 C 3.755328 4.225948 3.755398 2.483624 1.457075 9 H 4.627621 4.864308 4.112534 2.732903 2.209102 10 H 4.112470 4.864268 4.627625 3.456049 2.208962 11 H 3.881562 3.373754 2.138386 1.082929 2.157660 12 H 3.409631 2.146601 1.080419 2.155974 3.412427 13 N 2.465609 1.468915 2.466204 3.730236 4.237906 14 O 2.718984 2.312090 3.561922 4.699785 4.931092 15 O 3.561637 2.312362 2.720526 4.103304 4.932053 16 H 1.080421 2.146618 3.409679 3.878767 3.412214 17 Cl 4.744395 5.166781 4.748235 3.710809 3.046585 18 I 5.070380 5.490015 5.067471 4.039915 3.398920 6 7 8 9 10 6 C 0.000000 7 H 1.082909 0.000000 8 C 2.483711 2.697079 0.000000 9 H 3.456255 3.766742 1.074319 0.000000 10 H 2.732907 2.499582 1.074208 1.845571 0.000000 11 H 3.406862 4.302018 2.696842 2.499354 3.766388 12 H 3.878999 4.961906 4.637219 4.819230 5.580038 13 N 3.729902 4.601457 5.694846 6.312767 6.312562 14 O 4.101787 4.761199 6.360160 7.106469 6.818832 15 O 4.700087 5.657350 6.361592 6.820626 7.107578 16 H 2.155742 2.485021 4.637049 5.579958 4.819057 17 Cl 3.706850 3.808651 2.482534 2.640855 2.639451 18 I 4.042838 4.111378 2.838402 2.942642 2.942617 11 12 13 14 15 11 H 0.000000 12 H 2.485299 0.000000 13 N 4.602009 2.665110 0.000000 14 O 5.657337 3.882103 1.227260 0.000000 15 O 4.763164 2.403601 1.227148 2.170700 0.000000 16 H 4.961692 4.287159 2.664260 2.401436 3.881278 17 Cl 3.814739 5.504282 6.492793 7.088911 7.128821 18 I 4.106909 5.800749 6.799147 7.425631 7.385659 16 17 18 16 H 0.000000 17 Cl 5.497792 0.000000 18 I 5.805792 5.259528 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.119669 -0.061381 1.218479 2 6 0 -2.741528 -0.325311 -0.000484 3 6 0 -2.116389 -0.076244 -1.220953 4 6 0 -0.835731 0.449436 -1.215238 5 6 0 -0.179632 0.725399 -0.003333 6 6 0 -0.838576 0.463089 1.210107 7 1 0 -0.339618 0.673711 2.147855 8 6 0 1.159634 1.299361 -0.005058 9 1 0 1.667967 1.506807 -0.928489 10 1 0 1.666996 1.514287 0.917066 11 1 0 -0.334875 0.650489 -2.154097 12 1 0 -2.633700 -0.293976 -2.144146 13 7 0 -4.100754 -0.882276 0.001655 14 8 0 -4.651102 -1.044894 1.086477 15 8 0 -4.609718 -1.155590 -1.081003 16 1 0 -2.639873 -0.266574 2.142921 17 17 0 0.505063 3.694031 -0.013164 18 53 0 2.695287 -1.087727 0.005400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6015874 0.2273475 0.1801552 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1139.9562675330 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.119669 -0.061381 1.218479 2 C 2 1.9255 1.100 -2.741528 -0.325311 -0.000484 3 C 3 1.9255 1.100 -2.116389 -0.076244 -1.220953 4 C 4 1.9255 1.100 -0.835731 0.449436 -1.215238 5 C 5 1.9255 1.100 -0.179632 0.725399 -0.003333 6 C 6 1.9255 1.100 -0.838576 0.463089 1.210107 7 H 7 1.4430 1.100 -0.339618 0.673711 2.147855 8 C 8 1.9255 1.100 1.159634 1.299361 -0.005058 9 H 9 1.4430 1.100 1.667967 1.506807 -0.928489 10 H 10 1.4430 1.100 1.666996 1.514287 0.917066 11 H 11 1.4430 1.100 -0.334875 0.650489 -2.154097 12 H 12 1.4430 1.100 -2.633700 -0.293976 -2.144146 13 N 13 1.8300 1.100 -4.100754 -0.882276 0.001655 14 O 14 1.7500 1.100 -4.651102 -1.044894 1.086477 15 O 15 1.7500 1.100 -4.609718 -1.155590 -1.081003 16 H 16 1.4430 1.100 -2.639873 -0.266574 2.142921 17 Cl 17 1.9735 1.100 0.505063 3.694031 -0.013164 18 I 18 2.2500 1.100 2.695287 -1.087727 0.005400 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999974 -0.007093 -0.000990 0.000409 Ang= -0.82 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1217 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 903 313. Error on total polarization charges = 0.02604 SCF Done: E(RB3LYP) = -7855.51877941 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013751 -0.000140526 -0.000013405 2 6 0.000441288 -0.000073135 -0.000242146 3 6 -0.000099786 0.000162427 -0.000048014 4 6 0.000225776 -0.000310059 0.000034871 5 6 0.000960749 0.000809190 -0.000539583 6 6 0.000159066 -0.000236354 -0.000149016 7 1 0.000071183 0.000032334 -0.000033545 8 6 -0.001077936 -0.000343533 0.000624744 9 1 -0.000274327 -0.000200864 0.000169170 10 1 -0.000274950 -0.000193104 0.000076087 11 1 0.000057833 0.000003890 -0.000045250 12 1 0.000109506 0.000012971 -0.000058724 13 7 0.001426016 0.000239047 -0.000915846 14 8 -0.000472406 0.000089073 0.002306904 15 8 -0.002102830 -0.000257791 -0.000744020 16 1 0.000116015 0.000027998 -0.000030762 17 17 0.000492917 0.000166354 -0.000261438 18 53 0.000228133 0.000212082 -0.000130027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306904 RMS 0.000583602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309842 RMS 0.000482642 Search for a saddle point. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01066 0.00257 0.01310 0.01391 0.01784 Eigenvalues --- 0.01824 0.02039 0.02114 0.02174 0.02194 Eigenvalues --- 0.02222 0.02242 0.02251 0.02276 0.02462 Eigenvalues --- 0.02705 0.07808 0.11238 0.12129 0.15578 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.18743 Eigenvalues --- 0.22002 0.22993 0.24021 0.24997 0.25000 Eigenvalues --- 0.25022 0.25643 0.31537 0.32527 0.35723 Eigenvalues --- 0.35723 0.35993 0.36003 0.36565 0.37364 Eigenvalues --- 0.41987 0.42861 0.45999 0.46227 0.47490 Eigenvalues --- 0.48743 0.90972 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D34 D30 D29 1 0.57488 -0.53429 -0.24489 -0.23807 0.23337 D33 R19 R17 R18 R20 1 0.22655 0.19272 0.18970 -0.17831 -0.17695 RFO step: Lambda0=3.204268171D-06 Lambda=-1.44348380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01936532 RMS(Int)= 0.00053057 Iteration 2 RMS(Cart)= 0.00055945 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00031 0.00000 0.00097 0.00097 2.63457 R2 2.61598 0.00032 0.00000 0.00077 0.00077 2.61675 R3 2.04170 -0.00009 0.00000 -0.00048 -0.00048 2.04122 R4 2.63370 0.00025 0.00000 0.00077 0.00077 2.63446 R5 2.77585 0.00132 0.00000 0.00546 0.00546 2.78131 R6 2.61606 0.00030 0.00000 0.00068 0.00068 2.61675 R7 2.04170 -0.00006 0.00000 -0.00040 -0.00040 2.04130 R8 2.65595 -0.00002 0.00000 0.00003 0.00003 2.65598 R9 2.04644 0.00003 0.00000 0.00008 0.00008 2.04651 R10 2.65602 -0.00005 0.00000 -0.00004 -0.00004 2.65598 R11 2.75347 -0.00102 0.00000 -0.00387 -0.00387 2.74960 R12 2.04640 0.00003 0.00000 0.00011 0.00011 2.04651 R13 2.03017 -0.00000 0.00000 -0.00020 -0.00022 2.02995 R14 2.02996 0.00005 0.00000 -0.00010 -0.00012 2.02984 R15 4.69131 0.00017 0.00000 0.02847 0.02846 4.71977 R16 5.36380 -0.00009 0.00000 -0.00403 -0.00404 5.35976 R17 4.99049 -0.00018 0.00000 0.01435 0.01436 5.00485 R18 5.56079 0.00016 0.00000 0.00008 0.00008 5.56087 R19 4.98784 -0.00017 0.00000 0.01529 0.01529 5.00313 R20 5.56074 0.00015 0.00000 -0.00088 -0.00087 5.55987 R21 2.31919 -0.00087 0.00000 -0.00122 -0.00122 2.31797 R22 2.31897 -0.00080 0.00000 -0.00112 -0.00112 2.31786 A1 2.07077 0.00017 0.00000 0.00101 0.00101 2.07178 A2 2.09160 0.00000 0.00000 0.00015 0.00015 2.09175 A3 2.12082 -0.00017 0.00000 -0.00117 -0.00117 2.11965 A4 2.13171 -0.00042 0.00000 -0.00201 -0.00201 2.12970 A5 2.07536 0.00034 0.00000 0.00168 0.00168 2.07704 A6 2.07612 0.00007 0.00000 0.00032 0.00032 2.07644 A7 2.07053 0.00022 0.00000 0.00123 0.00123 2.07177 A8 2.09150 0.00000 0.00000 0.00021 0.00021 2.09171 A9 2.12115 -0.00022 0.00000 -0.00144 -0.00144 2.11971 A10 2.10594 0.00002 0.00000 -0.00005 -0.00005 2.10589 A11 2.08837 0.00006 0.00000 0.00050 0.00050 2.08887 A12 2.08887 -0.00008 0.00000 -0.00045 -0.00045 2.08842 A13 2.08167 -0.00004 0.00000 -0.00030 -0.00030 2.08137 A14 2.10064 0.00003 0.00000 0.00018 0.00018 2.10082 A15 2.10071 0.00000 0.00000 0.00009 0.00009 2.10080 A16 2.10575 0.00005 0.00000 0.00011 0.00010 2.10585 A17 2.08846 0.00005 0.00000 0.00046 0.00046 2.08892 A18 2.08898 -0.00010 0.00000 -0.00057 -0.00057 2.08841 A19 2.10830 -0.00004 0.00000 -0.00141 -0.00140 2.10690 A20 2.10822 -0.00001 0.00000 -0.00123 -0.00123 2.10699 A21 1.70886 0.00048 0.00000 0.00552 0.00551 1.71437 A22 1.73757 -0.00035 0.00000 0.00323 0.00322 1.74079 A23 2.06660 0.00004 0.00000 0.00272 0.00269 2.06929 A24 2.83676 -0.00013 0.00000 -0.00875 -0.00873 2.82803 A25 2.45590 0.00000 0.00000 0.00224 0.00217 2.45807 A26 2.45733 -0.00000 0.00000 0.00226 0.00219 2.45952 A27 2.05610 0.00177 0.00000 0.00850 0.00850 2.06460 A28 2.05663 0.00154 0.00000 0.00727 0.00726 2.06389 A29 2.17045 -0.00331 0.00000 -0.01576 -0.01576 2.15469 A30 0.71412 0.00004 0.00000 -0.00167 -0.00168 0.71244 A31 0.63795 -0.00000 0.00000 0.00053 0.00052 0.63847 D1 -0.00191 -0.00004 0.00000 0.00020 0.00020 -0.00171 D2 3.14126 -0.00004 0.00000 -0.00046 -0.00046 3.14080 D3 3.13896 0.00001 0.00000 0.00196 0.00196 3.14092 D4 -0.00105 0.00000 0.00000 0.00130 0.00130 0.00024 D5 0.00136 -0.00001 0.00000 -0.00401 -0.00401 -0.00265 D6 -3.14077 0.00004 0.00000 -0.00122 -0.00122 3.14119 D7 -3.13949 -0.00005 0.00000 -0.00580 -0.00580 3.13790 D8 0.00156 0.00000 0.00000 -0.00301 -0.00301 -0.00145 D9 0.00092 0.00001 0.00000 0.00181 0.00181 0.00274 D10 -3.14039 0.00001 0.00000 0.00147 0.00147 -3.13891 D11 3.14093 0.00002 0.00000 0.00248 0.00248 -3.13977 D12 -0.00038 0.00002 0.00000 0.00214 0.00214 0.00176 D13 0.04673 -0.00001 0.00000 -0.06110 -0.06110 -0.01437 D14 -3.09326 -0.00018 0.00000 -0.06470 -0.06470 3.12523 D15 -3.09334 -0.00001 0.00000 -0.06174 -0.06174 3.12811 D16 0.04987 -0.00018 0.00000 -0.06534 -0.06534 -0.01548 D17 0.00061 0.00006 0.00000 -0.00003 -0.00003 0.00058 D18 -3.14035 -0.00001 0.00000 -0.00389 -0.00389 3.13894 D19 -3.14127 0.00006 0.00000 0.00032 0.00032 -3.14095 D20 0.00095 -0.00001 0.00000 -0.00355 -0.00355 -0.00259 D21 -0.00112 -0.00011 0.00000 -0.00368 -0.00368 -0.00480 D22 -3.12374 -0.00005 0.00000 -0.00186 -0.00186 -3.12560 D23 3.13985 -0.00004 0.00000 0.00019 0.00019 3.14003 D24 0.01723 0.00002 0.00000 0.00201 0.00200 0.01923 D25 0.00011 0.00008 0.00000 0.00575 0.00575 0.00585 D26 -3.14095 0.00003 0.00000 0.00296 0.00296 -3.13799 D27 3.12272 0.00002 0.00000 0.00393 0.00393 3.12665 D28 -0.01833 -0.00003 0.00000 0.00114 0.00114 -0.01719 D29 -0.01432 -0.00011 0.00000 0.00215 0.00214 -0.01218 D30 3.14014 0.00004 0.00000 -0.00536 -0.00536 3.13478 D31 1.56371 -0.00004 0.00000 -0.00190 -0.00190 1.56181 D32 -1.57869 -0.00004 0.00000 -0.00189 -0.00189 -1.58058 D33 -3.13673 -0.00005 0.00000 0.00399 0.00399 -3.13274 D34 0.01773 0.00010 0.00000 -0.00352 -0.00352 0.01421 D35 -1.55870 0.00003 0.00000 -0.00006 -0.00006 -1.55876 D36 1.58209 0.00002 0.00000 -0.00005 -0.00005 1.58204 D37 0.40514 0.00018 0.00000 0.01329 0.01328 0.41842 D38 0.16919 -0.00021 0.00000 -0.01573 -0.01574 0.15345 D39 0.56198 0.00000 0.00000 -0.00108 -0.00107 0.56092 D40 -0.16687 0.00021 0.00000 0.01541 0.01543 -0.15144 D41 -0.40462 -0.00016 0.00000 -0.01336 -0.01335 -0.41797 D42 -0.16949 0.00021 0.00000 0.01572 0.01574 -0.15375 D43 0.16726 -0.00021 0.00000 -0.01548 -0.01549 0.15177 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.128927 0.001800 NO RMS Displacement 0.019369 0.001200 NO Predicted change in Energy=-7.195301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006294 -0.007125 0.001346 2 6 0 -0.005644 -0.002835 1.395492 3 6 0 1.176654 -0.006383 2.134186 4 6 0 2.384222 -0.011095 1.456533 5 6 0 2.417552 -0.011573 0.051447 6 6 0 1.207951 -0.013083 -0.664269 7 1 0 1.226011 -0.016851 -1.747077 8 6 0 3.689783 -0.036617 -0.654173 9 1 0 4.617496 -0.043767 -0.112681 10 1 0 3.721761 -0.043404 -1.727820 11 1 0 3.312347 -0.011401 2.014571 12 1 0 1.136118 -0.005369 3.213633 13 7 0 -1.292499 0.004521 2.109749 14 8 0 -2.324878 0.022142 1.447577 15 8 0 -1.275942 -0.009451 3.336114 16 1 0 -0.943410 -0.004795 -0.535837 17 17 0 3.964189 -2.514298 -0.808364 18 53 0 4.151277 2.750095 -0.910414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394154 0.000000 3 C 2.438929 1.394098 0.000000 4 C 2.798598 2.390660 1.384722 0.000000 5 C 2.424367 2.770995 2.424388 1.405482 0.000000 6 C 1.384727 2.390719 2.798638 2.425165 1.405485 7 H 2.139077 3.375339 3.881590 3.406553 2.157425 8 C 3.753873 4.225927 3.753888 2.481979 1.455026 9 H 4.625340 4.863094 4.109647 2.729654 2.206293 10 H 4.109711 4.863155 4.625368 3.454006 2.206301 11 H 3.881555 3.375263 2.139046 1.082969 2.157432 12 H 3.409384 2.146919 1.080208 2.155271 3.411969 13 N 2.469782 1.471805 2.469298 3.734329 4.242799 14 O 2.732815 2.319953 3.568329 4.709226 4.943780 15 O 3.568290 2.319421 2.731276 4.114563 4.942766 16 H 1.080166 2.146962 3.409355 3.878495 3.411893 17 Cl 4.765111 5.188835 4.766402 3.727208 3.065126 18 I 5.071387 5.493253 5.071109 4.043401 3.399675 6 7 8 9 10 6 C 0.000000 7 H 1.082964 0.000000 8 C 2.481965 2.695367 0.000000 9 H 3.454011 3.764856 1.074204 0.000000 10 H 2.729707 2.495965 1.074145 1.846893 0.000000 11 H 3.406563 4.301490 2.695419 2.495929 3.764855 12 H 3.878575 4.961537 4.634879 4.815167 5.577181 13 N 3.734667 4.606349 5.697727 6.314235 6.314431 14 O 4.116068 4.776625 6.371575 7.115849 6.830029 15 O 4.708801 5.665567 6.370366 6.828468 7.114887 16 H 2.155207 2.484680 4.634814 5.577119 4.815199 17 Cl 3.724740 3.823093 2.497594 2.648453 2.647544 18 I 4.044615 4.112563 2.836265 2.942687 2.942155 11 12 13 14 15 11 H 0.000000 12 H 2.484705 0.000000 13 N 4.605857 2.667741 0.000000 14 O 5.665767 3.885641 1.226617 0.000000 15 O 4.774817 2.415172 1.226557 2.160517 0.000000 16 H 4.961461 4.287536 2.668534 2.417253 3.886207 17 Cl 3.828622 5.519888 6.518635 7.146689 7.135119 18 I 4.109161 5.804440 6.803988 7.412317 7.423127 16 17 18 16 H 0.000000 17 Cl 5.518733 0.000000 18 I 5.803927 5.268705 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.119353 -0.063639 1.219730 2 6 0 -2.744657 -0.319710 0.000268 3 6 0 -2.119634 -0.063279 -1.219199 4 6 0 -0.837128 0.458821 -1.212366 5 6 0 -0.177920 0.724454 0.000178 6 6 0 -0.837316 0.459623 1.212798 7 1 0 -0.336762 0.664986 2.150926 8 6 0 1.162010 1.291629 0.000111 9 1 0 1.667976 1.503794 -0.923414 10 1 0 1.668599 1.502689 0.923479 11 1 0 -0.335715 0.661780 -2.150563 12 1 0 -2.637932 -0.272834 -2.143484 13 7 0 -4.106945 -0.876828 -0.000115 14 8 0 -4.639566 -1.111109 1.079707 15 8 0 -4.650668 -1.080392 -1.080564 16 1 0 -2.636688 -0.275190 2.144051 17 17 0 0.527540 3.707290 0.003040 18 53 0 2.693525 -1.095599 -0.001021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984185 0.2268531 0.1795250 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1138.6366014937 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.119353 -0.063639 1.219730 2 C 2 1.9255 1.100 -2.744657 -0.319710 0.000268 3 C 3 1.9255 1.100 -2.119634 -0.063279 -1.219199 4 C 4 1.9255 1.100 -0.837128 0.458821 -1.212366 5 C 5 1.9255 1.100 -0.177920 0.724454 0.000178 6 C 6 1.9255 1.100 -0.837316 0.459623 1.212798 7 H 7 1.4430 1.100 -0.336762 0.664986 2.150926 8 C 8 1.9255 1.100 1.162010 1.291629 0.000111 9 H 9 1.4430 1.100 1.667976 1.503794 -0.923414 10 H 10 1.4430 1.100 1.668599 1.502689 0.923479 11 H 11 1.4430 1.100 -0.335715 0.661780 -2.150563 12 H 12 1.4430 1.100 -2.637932 -0.272834 -2.143484 13 N 13 1.8300 1.100 -4.106945 -0.876828 -0.000115 14 O 14 1.7500 1.100 -4.639566 -1.111109 1.079707 15 O 15 1.7500 1.100 -4.650668 -1.080392 -1.080564 16 H 16 1.4430 1.100 -2.636688 -0.275190 2.144051 17 Cl 17 1.9735 1.100 0.527540 3.707290 0.003040 18 I 18 2.2500 1.100 2.693525 -1.095599 -0.001021 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003706 -0.000492 0.001398 Ang= -0.46 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1064 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 779 618. Error on total polarization charges = 0.02611 SCF Done: E(RB3LYP) = -7855.51880937 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304000 0.000092850 0.000311972 2 6 -0.000103174 0.000071176 0.000013404 3 6 -0.000356146 -0.000057553 0.000105755 4 6 -0.000168094 0.000019344 0.000130662 5 6 0.000246994 0.000178936 -0.000136784 6 6 -0.000212625 -0.000034826 0.000090448 7 1 -0.000047001 0.000022900 0.000021257 8 6 -0.000412583 0.000657048 0.000236657 9 1 -0.000075570 -0.000382014 -0.000007260 10 1 -0.000038624 -0.000386902 0.000039885 11 1 -0.000041319 -0.000053204 0.000024451 12 1 -0.000021940 0.000014130 0.000169196 13 7 -0.001362903 -0.000325135 0.000728242 14 8 0.000687370 0.000094668 -0.002024756 15 8 0.001967051 0.000106415 0.000602359 16 1 -0.000200025 -0.000071430 -0.000085068 17 17 0.000310939 0.000260438 -0.000153714 18 53 0.000131648 -0.000206842 -0.000066708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024756 RMS 0.000494241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003116040 RMS 0.000451145 Search for a saddle point. Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01289 -0.00111 0.01310 0.01388 0.01784 Eigenvalues --- 0.01824 0.02039 0.02115 0.02174 0.02195 Eigenvalues --- 0.02227 0.02242 0.02256 0.02277 0.02501 Eigenvalues --- 0.02687 0.07797 0.11258 0.12128 0.15576 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.18739 Eigenvalues --- 0.22002 0.22997 0.24024 0.24997 0.25000 Eigenvalues --- 0.25027 0.26498 0.31535 0.32525 0.35723 Eigenvalues --- 0.35723 0.35993 0.36004 0.36675 0.37363 Eigenvalues --- 0.42006 0.42861 0.45999 0.46231 0.47490 Eigenvalues --- 0.48746 0.90992 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D34 D33 1 0.57302 -0.50783 -0.23329 -0.23282 0.21802 D29 R19 R17 R20 R18 1 0.21755 0.19431 0.18861 -0.17202 -0.17123 RFO step: Lambda0=2.141678589D-05 Lambda=-1.14012895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06266677 RMS(Int)= 0.03213146 Iteration 2 RMS(Cart)= 0.04595214 RMS(Int)= 0.00316409 Iteration 3 RMS(Cart)= 0.00329690 RMS(Int)= 0.00037110 Iteration 4 RMS(Cart)= 0.00001271 RMS(Int)= 0.00037096 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63457 -0.00047 0.00000 -0.00324 -0.00324 2.63133 R2 2.61675 -0.00018 0.00000 -0.00169 -0.00169 2.61506 R3 2.04122 0.00022 0.00000 0.00160 0.00160 2.04282 R4 2.63446 -0.00040 0.00000 -0.00272 -0.00272 2.63175 R5 2.78131 -0.00147 0.00000 -0.01171 -0.01171 2.76960 R6 2.61675 -0.00017 0.00000 -0.00155 -0.00155 2.61520 R7 2.04130 0.00017 0.00000 0.00107 0.00107 2.04237 R8 2.65598 0.00022 0.00000 0.00297 0.00298 2.65895 R9 2.04651 -0.00002 0.00000 -0.00029 -0.00029 2.04623 R10 2.65598 0.00023 0.00000 0.00317 0.00317 2.65915 R11 2.74960 -0.00010 0.00000 -0.00677 -0.00677 2.74283 R12 2.04651 -0.00002 0.00000 -0.00023 -0.00023 2.04627 R13 2.02995 0.00008 0.00000 -0.00071 -0.00079 2.02916 R14 2.02984 0.00007 0.00000 -0.00031 -0.00014 2.02970 R15 4.71977 0.00017 0.00000 -0.10766 -0.10768 4.61208 R16 5.35976 -0.00028 0.00000 0.13364 0.13363 5.49339 R17 5.00485 -0.00023 0.00000 -0.04291 -0.04291 4.96194 R18 5.56087 0.00003 0.00000 0.03857 0.03859 5.59946 R19 5.00313 -0.00021 0.00000 -0.03805 -0.03804 4.96509 R20 5.55987 0.00004 0.00000 0.03381 0.03378 5.59365 R21 2.31797 0.00052 0.00000 0.00223 0.00223 2.32020 R22 2.31786 0.00063 0.00000 0.00291 0.00291 2.32077 A1 2.07178 -0.00029 0.00000 -0.00474 -0.00478 2.06700 A2 2.09175 0.00012 0.00000 0.00210 0.00211 2.09386 A3 2.11965 0.00017 0.00000 0.00265 0.00265 2.12230 A4 2.12970 0.00067 0.00000 0.00900 0.00898 2.13868 A5 2.07704 -0.00045 0.00000 -0.00606 -0.00605 2.07099 A6 2.07644 -0.00023 0.00000 -0.00294 -0.00293 2.07352 A7 2.07177 -0.00029 0.00000 -0.00447 -0.00448 2.06729 A8 2.09171 0.00013 0.00000 0.00249 0.00249 2.09420 A9 2.11971 0.00016 0.00000 0.00198 0.00198 2.12170 A10 2.10589 -0.00004 0.00000 -0.00027 -0.00028 2.10561 A11 2.08887 -0.00002 0.00000 -0.00067 -0.00067 2.08820 A12 2.08842 0.00006 0.00000 0.00095 0.00095 2.08937 A13 2.08137 -0.00002 0.00000 0.00033 0.00027 2.08165 A14 2.10082 0.00001 0.00000 -0.00035 -0.00039 2.10043 A15 2.10080 0.00002 0.00000 -0.00030 -0.00034 2.10046 A16 2.10585 -0.00003 0.00000 0.00011 0.00008 2.10594 A17 2.08892 -0.00003 0.00000 -0.00084 -0.00083 2.08809 A18 2.08841 0.00006 0.00000 0.00074 0.00075 2.08916 A19 2.10690 0.00004 0.00000 -0.00345 -0.00525 2.10165 A20 2.10699 0.00005 0.00000 -0.00339 -0.00518 2.10181 A21 1.71437 0.00019 0.00000 0.03895 0.03880 1.75317 A22 1.74079 -0.00006 0.00000 -0.00773 -0.00805 1.73274 A23 2.06929 -0.00009 0.00000 0.00632 0.00415 2.07344 A24 2.82803 -0.00012 0.00000 -0.03122 -0.03075 2.79728 A25 2.45807 -0.00000 0.00000 0.00292 0.00247 2.46055 A26 2.45952 -0.00002 0.00000 0.00291 0.00249 2.46201 A27 2.06460 -0.00170 0.00000 -0.02443 -0.02444 2.04016 A28 2.06389 -0.00142 0.00000 -0.01995 -0.01996 2.04393 A29 2.15469 0.00312 0.00000 0.04440 0.04439 2.19908 A30 0.71244 0.00004 0.00000 0.00723 0.00682 0.71926 A31 0.63847 0.00000 0.00000 -0.00323 -0.00362 0.63485 D1 -0.00171 0.00000 0.00000 0.00821 0.00822 0.00651 D2 3.14080 0.00001 0.00000 0.00752 0.00752 -3.13486 D3 3.14092 -0.00003 0.00000 0.00059 0.00060 3.14152 D4 0.00024 -0.00002 0.00000 -0.00011 -0.00010 0.00014 D5 -0.00265 0.00001 0.00000 -0.01782 -0.01781 -0.02046 D6 3.14119 -0.00001 0.00000 -0.01797 -0.01795 3.12324 D7 3.13790 0.00004 0.00000 -0.01007 -0.01006 3.12783 D8 -0.00145 0.00002 0.00000 -0.01022 -0.01021 -0.01165 D9 0.00274 -0.00001 0.00000 0.00578 0.00578 0.00851 D10 -3.13891 0.00000 0.00000 0.00585 0.00586 -3.13306 D11 -3.13977 -0.00002 0.00000 0.00647 0.00647 -3.13330 D12 0.00176 -0.00001 0.00000 0.00655 0.00656 0.00832 D13 -0.01437 -0.00009 0.00000 -0.35372 -0.35372 -0.36809 D14 3.12523 0.00014 0.00000 -0.34595 -0.34595 2.77928 D15 3.12811 -0.00008 0.00000 -0.35440 -0.35440 2.77371 D16 -0.01548 0.00015 0.00000 -0.34663 -0.34663 -0.36211 D17 0.00058 0.00001 0.00000 -0.01022 -0.01021 -0.00963 D18 3.13894 0.00004 0.00000 -0.00746 -0.00744 3.13150 D19 -3.14095 -0.00001 0.00000 -0.01030 -0.01030 3.13194 D20 -0.00259 0.00003 0.00000 -0.00754 -0.00753 -0.01012 D21 -0.00480 0.00000 0.00000 0.00084 0.00086 -0.00394 D22 -3.12560 0.00005 0.00000 0.01867 0.01869 -3.10691 D23 3.14003 -0.00003 0.00000 -0.00192 -0.00191 3.13812 D24 0.01923 0.00001 0.00000 0.01591 0.01592 0.03515 D25 0.00585 -0.00001 0.00000 0.01351 0.01353 0.01938 D26 -3.13799 0.00001 0.00000 0.01366 0.01367 -3.12431 D27 3.12665 -0.00006 0.00000 -0.00432 -0.00430 3.12235 D28 -0.01719 -0.00004 0.00000 -0.00417 -0.00416 -0.02135 D29 -0.01218 0.00010 0.00000 -0.07076 -0.07059 -0.08277 D30 3.13478 -0.00017 0.00000 0.04594 0.04578 -3.10263 D31 1.56181 -0.00004 0.00000 -0.01386 -0.01386 1.54795 D32 -1.58058 -0.00003 0.00000 -0.01387 -0.01387 -1.59444 D33 -3.13274 0.00015 0.00000 -0.05274 -0.05258 3.09786 D34 0.01421 -0.00012 0.00000 0.06396 0.06379 0.07800 D35 -1.55876 0.00001 0.00000 0.00416 0.00416 -1.55460 D36 1.58204 0.00002 0.00000 0.00415 0.00415 1.58619 D37 0.41842 0.00013 0.00000 0.05227 0.05258 0.47100 D38 0.15345 -0.00011 0.00000 -0.05106 -0.05105 0.10240 D39 0.56092 0.00007 0.00000 -0.01091 -0.01174 0.54918 D40 -0.15144 0.00011 0.00000 0.05053 0.05047 -0.10097 D41 -0.41797 -0.00014 0.00000 -0.05261 -0.05293 -0.47091 D42 -0.15375 0.00011 0.00000 0.05103 0.05106 -0.10270 D43 0.15177 -0.00011 0.00000 -0.05079 -0.05068 0.10109 Item Value Threshold Converged? Maximum Force 0.003116 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.710453 0.001800 NO RMS Displacement 0.104509 0.001200 NO Predicted change in Energy=-4.769804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013319 -0.026688 0.004656 2 6 0 -0.006312 -0.002851 1.396873 3 6 0 1.171510 0.006739 2.139938 4 6 0 2.378319 0.002273 1.462607 5 6 0 2.411243 -0.023296 0.056168 6 6 0 1.200234 -0.049240 -0.659999 7 1 0 1.217537 -0.085251 -1.742103 8 6 0 3.680148 -0.071270 -0.646875 9 1 0 4.604843 -0.011148 -0.104341 10 1 0 3.708113 -0.054770 -1.720453 11 1 0 3.305936 0.019059 2.020942 12 1 0 1.128887 0.017365 3.219821 13 7 0 -1.288811 0.012442 2.106081 14 8 0 -2.268307 0.398097 1.474147 15 8 0 -1.284706 -0.355018 3.277908 16 1 0 -0.952493 -0.033424 -0.530594 17 17 0 4.026304 -2.484001 -0.771297 18 53 0 4.137570 2.779695 -0.983465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392439 0.000000 3 C 2.442205 1.392659 0.000000 4 C 2.801142 2.385542 1.383903 0.000000 5 C 2.425111 2.764503 2.424859 1.407057 0.000000 6 C 1.383830 2.385084 2.800644 2.428167 1.407164 7 H 2.137663 3.370129 3.883404 3.409581 2.159294 8 C 3.750757 4.215634 3.750424 2.479935 1.451444 9 H 4.619474 4.849377 4.101815 2.722667 2.199498 10 H 4.101932 4.849471 4.619606 3.450142 2.199828 11 H 3.883936 3.370598 2.137777 1.082817 2.159308 12 H 3.412311 2.147609 1.080777 2.156180 3.413912 13 N 2.458537 1.465611 2.460560 3.723172 4.230109 14 O 2.724852 2.298555 3.525447 4.663470 4.907792 15 O 3.526813 2.301436 2.731088 4.103746 4.914234 16 H 1.081012 2.147399 3.412439 3.881808 3.414544 17 Cl 4.791560 5.207596 4.777963 3.726626 3.057481 18 I 5.107059 5.529948 5.122738 4.097842 3.452217 6 7 8 9 10 6 C 0.000000 7 H 1.082841 0.000000 8 C 2.480047 2.695213 0.000000 9 H 3.449865 3.763190 1.073787 0.000000 10 H 2.722876 2.490857 1.074069 1.848741 0.000000 11 H 3.409706 4.304974 2.695448 2.490964 3.763673 12 H 3.881048 4.963778 4.633371 4.809693 5.573502 13 N 3.721606 4.593458 5.681226 6.294576 6.294135 14 O 4.097007 4.767494 6.332706 7.063944 6.791771 15 O 4.666427 5.615560 6.335157 6.800342 7.071210 16 H 2.156671 2.485854 4.634255 5.573704 4.810143 17 Cl 3.731906 3.819116 2.440610 2.625746 2.627415 18 I 4.090898 4.160533 2.906979 2.963107 2.960030 11 12 13 14 15 11 H 0.000000 12 H 2.485329 0.000000 13 N 4.595541 2.661899 0.000000 14 O 5.613809 3.838394 1.227796 0.000000 15 O 4.774296 2.442841 1.228097 2.188198 0.000000 16 H 4.964606 4.289562 2.658434 2.436507 3.836467 17 Cl 3.818487 5.529999 6.539265 7.278094 7.009670 18 I 4.164035 5.860910 6.829979 7.262722 7.575409 16 17 18 16 H 0.000000 17 Cl 5.554430 0.000000 18 I 5.833307 5.269145 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.136567 -0.108643 1.224187 2 6 0 -2.762177 -0.327549 -0.000386 3 6 0 -2.154270 -0.026098 -1.216559 4 6 0 -0.875178 0.501989 -1.201183 5 6 0 -0.211612 0.738659 0.016797 6 6 0 -0.864738 0.436730 1.226084 7 1 0 -0.366830 0.631084 2.167816 8 6 0 1.112702 1.332611 0.027018 9 1 0 1.628662 1.526512 -0.894506 10 1 0 1.635138 1.480980 0.953663 11 1 0 -0.380550 0.734717 -2.135889 12 1 0 -2.681106 -0.205629 -2.142999 13 7 0 -4.112622 -0.896986 -0.007936 14 8 0 -4.462672 -1.509505 0.996937 15 8 0 -4.787387 -0.723687 -1.019312 16 1 0 -2.647289 -0.358055 2.143721 17 17 0 0.534280 3.702972 0.085234 18 53 0 2.714511 -1.092489 -0.033245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5965482 0.2258675 0.1782005 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1135.3494228058 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.136567 -0.108643 1.224187 2 C 2 1.9255 1.100 -2.762177 -0.327549 -0.000386 3 C 3 1.9255 1.100 -2.154270 -0.026098 -1.216559 4 C 4 1.9255 1.100 -0.875178 0.501989 -1.201183 5 C 5 1.9255 1.100 -0.211612 0.738659 0.016797 6 C 6 1.9255 1.100 -0.864738 0.436730 1.226084 7 H 7 1.4430 1.100 -0.366830 0.631084 2.167816 8 C 8 1.9255 1.100 1.112702 1.332611 0.027018 9 H 9 1.4430 1.100 1.628662 1.526512 -0.894506 10 H 10 1.4430 1.100 1.635138 1.480980 0.953663 11 H 11 1.4430 1.100 -0.380550 0.734717 -2.135889 12 H 12 1.4430 1.100 -2.681106 -0.205629 -2.142999 13 N 13 1.8300 1.100 -4.112622 -0.896986 -0.007936 14 O 14 1.7500 1.100 -4.462672 -1.509505 0.996937 15 O 15 1.7500 1.100 -4.787387 -0.723687 -1.019312 16 H 16 1.4430 1.100 -2.647289 -0.358055 2.143721 17 Cl 17 1.9735 1.100 0.534280 3.702972 0.085234 18 I 18 2.2500 1.100 2.714511 -1.092489 -0.033245 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.78D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999812 -0.019109 -0.002738 -0.001827 Ang= -2.22 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10334208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 706 289. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1079 377. Error on total polarization charges = 0.02642 SCF Done: E(RB3LYP) = -7855.51807722 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542570 0.000543722 -0.000200236 2 6 0.000902714 -0.000041978 -0.000289840 3 6 0.000161216 -0.001045339 -0.000387190 4 6 0.000671910 0.000279007 -0.001132886 5 6 -0.002194253 -0.001383790 0.001181824 6 6 0.001368317 0.000303268 -0.000077847 7 1 0.000240838 0.000149519 -0.000126852 8 6 0.000613531 -0.003744742 -0.000466327 9 1 0.000506273 -0.000124552 -0.000343766 10 1 0.000521280 -0.000190656 -0.000032019 11 1 0.000224688 0.000082496 -0.000123792 12 1 0.000011404 0.000100611 -0.000168164 13 7 0.005971566 0.000769642 -0.002773908 14 8 -0.002469279 -0.003186205 0.007672613 15 8 -0.007327740 0.002804664 -0.002816894 16 1 0.000363654 -0.000020540 0.000112286 17 17 -0.000458792 0.002836932 0.000174559 18 53 0.000350103 0.001867941 -0.000201560 ------------------------------------------------------------------- Cartesian Forces: Max 0.007672613 RMS 0.002067746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012052124 RMS 0.001737338 Search for a saddle point. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01473 0.00278 0.01310 0.01388 0.01784 Eigenvalues --- 0.01826 0.02037 0.02115 0.02174 0.02195 Eigenvalues --- 0.02227 0.02242 0.02256 0.02277 0.02501 Eigenvalues --- 0.02685 0.07723 0.11255 0.12122 0.15518 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.18718 Eigenvalues --- 0.22002 0.22995 0.24021 0.24987 0.25000 Eigenvalues --- 0.25028 0.27002 0.31477 0.32483 0.35723 Eigenvalues --- 0.35723 0.35993 0.36004 0.36728 0.37376 Eigenvalues --- 0.42018 0.42860 0.45999 0.46231 0.47490 Eigenvalues --- 0.48750 0.91029 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D34 D30 D29 1 0.58060 -0.53074 -0.24162 -0.23802 0.23050 D33 R19 R17 R18 R20 1 0.22690 0.19590 0.19238 -0.17297 -0.17193 RFO step: Lambda0=7.120947772D-04 Lambda=-1.75564569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06064707 RMS(Int)= 0.00631320 Iteration 2 RMS(Cart)= 0.00745591 RMS(Int)= 0.00028594 Iteration 3 RMS(Cart)= 0.00009760 RMS(Int)= 0.00027488 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00101 0.00000 0.00202 0.00202 2.63335 R2 2.61506 0.00109 0.00000 0.00161 0.00160 2.61666 R3 2.04282 -0.00037 0.00000 -0.00091 -0.00091 2.04191 R4 2.63175 0.00068 0.00000 0.00152 0.00152 2.63327 R5 2.76960 0.00436 0.00000 0.00834 0.00834 2.77794 R6 2.61520 0.00107 0.00000 0.00148 0.00148 2.61668 R7 2.04237 -0.00017 0.00000 -0.00047 -0.00047 2.04190 R8 2.65895 -0.00104 0.00000 -0.00224 -0.00224 2.65671 R9 2.04623 0.00013 0.00000 0.00026 0.00026 2.04649 R10 2.65915 -0.00114 0.00000 -0.00246 -0.00246 2.65670 R11 2.74283 0.00174 0.00000 0.00594 0.00594 2.74877 R12 2.04627 0.00013 0.00000 0.00022 0.00022 2.04650 R13 2.02916 0.00034 0.00000 0.00059 0.00067 2.02983 R14 2.02970 0.00013 0.00000 -0.00038 -0.00015 2.02955 R15 4.61208 -0.00198 0.00000 0.09571 0.09566 4.70774 R16 5.49339 0.00167 0.00000 -0.11277 -0.11271 5.38068 R17 4.96194 -0.00046 0.00000 0.03007 0.03006 4.99200 R18 5.59946 0.00010 0.00000 -0.03388 -0.03392 5.56554 R19 4.96509 -0.00048 0.00000 0.02740 0.02741 4.99250 R20 5.59365 0.00017 0.00000 -0.03035 -0.03042 5.56323 R21 2.32020 -0.00298 0.00000 -0.00212 -0.00212 2.31807 R22 2.32077 -0.00355 0.00000 -0.00265 -0.00265 2.31811 A1 2.06700 0.00077 0.00000 0.00320 0.00318 2.07018 A2 2.09386 -0.00030 0.00000 -0.00134 -0.00133 2.09253 A3 2.12230 -0.00047 0.00000 -0.00183 -0.00183 2.12047 A4 2.13868 -0.00189 0.00000 -0.00605 -0.00606 2.13262 A5 2.07099 0.00135 0.00000 0.00429 0.00429 2.07528 A6 2.07352 0.00054 0.00000 0.00176 0.00177 2.07528 A7 2.06729 0.00074 0.00000 0.00292 0.00291 2.07020 A8 2.09420 -0.00037 0.00000 -0.00167 -0.00167 2.09253 A9 2.12170 -0.00037 0.00000 -0.00124 -0.00124 2.12045 A10 2.10561 0.00025 0.00000 0.00044 0.00044 2.10606 A11 2.08820 0.00010 0.00000 0.00054 0.00054 2.08874 A12 2.08937 -0.00035 0.00000 -0.00098 -0.00098 2.08839 A13 2.08165 -0.00003 0.00000 -0.00041 -0.00044 2.08120 A14 2.10043 0.00003 0.00000 0.00044 0.00042 2.10085 A15 2.10046 0.00000 0.00000 0.00043 0.00040 2.10086 A16 2.10594 0.00016 0.00000 0.00013 0.00012 2.10606 A17 2.08809 0.00016 0.00000 0.00070 0.00071 2.08879 A18 2.08916 -0.00033 0.00000 -0.00083 -0.00083 2.08833 A19 2.10165 0.00022 0.00000 0.00560 0.00419 2.10584 A20 2.10181 0.00017 0.00000 0.00553 0.00412 2.10593 A21 1.75317 -0.00081 0.00000 -0.02566 -0.02572 1.72745 A22 1.73274 0.00088 0.00000 0.01210 0.01188 1.74461 A23 2.07344 -0.00045 0.00000 -0.00056 -0.00219 2.07125 A24 2.79728 -0.00007 0.00000 0.01356 0.01385 2.81113 A25 2.46055 -0.00001 0.00000 -0.00094 -0.00088 2.45967 A26 2.46201 -0.00004 0.00000 -0.00144 -0.00136 2.46066 A27 2.04016 0.00664 0.00000 0.01913 0.01913 2.05928 A28 2.04393 0.00541 0.00000 0.01531 0.01531 2.05924 A29 2.19908 -0.01205 0.00000 -0.03441 -0.03442 2.16466 A30 0.71926 0.00006 0.00000 -0.00444 -0.00471 0.71455 A31 0.63485 -0.00003 0.00000 0.00369 0.00346 0.63831 D1 0.00651 -0.00008 0.00000 -0.00529 -0.00529 0.00122 D2 -3.13486 -0.00004 0.00000 -0.00434 -0.00434 -3.13920 D3 3.14152 0.00000 0.00000 -0.00082 -0.00082 3.14070 D4 0.00014 0.00004 0.00000 0.00013 0.00014 0.00028 D5 -0.02046 0.00010 0.00000 0.01165 0.01166 -0.00880 D6 3.12324 0.00014 0.00000 0.01118 0.01119 3.13443 D7 3.12783 0.00002 0.00000 0.00710 0.00711 3.13494 D8 -0.01165 0.00006 0.00000 0.00663 0.00664 -0.00502 D9 0.00851 0.00004 0.00000 -0.00286 -0.00286 0.00565 D10 -3.13306 -0.00006 0.00000 -0.00384 -0.00384 -3.13689 D11 -3.13330 0.00001 0.00000 -0.00382 -0.00382 -3.13711 D12 0.00832 -0.00009 0.00000 -0.00480 -0.00479 0.00353 D13 -0.36809 0.00119 0.00000 0.21766 0.21766 -0.15043 D14 2.77928 0.00051 0.00000 0.21159 0.21158 2.99086 D15 2.77371 0.00122 0.00000 0.21859 0.21859 2.99230 D16 -0.36211 0.00054 0.00000 0.21251 0.21251 -0.14960 D17 -0.00963 -0.00005 0.00000 0.00465 0.00465 -0.00498 D18 3.13150 -0.00010 0.00000 0.00346 0.00346 3.13496 D19 3.13194 0.00005 0.00000 0.00564 0.00565 3.13758 D20 -0.01012 -0.00001 0.00000 0.00445 0.00446 -0.00566 D21 -0.00394 0.00007 0.00000 0.00156 0.00157 -0.00237 D22 -3.10691 -0.00014 0.00000 -0.01190 -0.01189 -3.11880 D23 3.13812 0.00013 0.00000 0.00276 0.00276 3.14088 D24 0.03515 -0.00009 0.00000 -0.01071 -0.01070 0.02445 D25 0.01938 -0.00011 0.00000 -0.00997 -0.00996 0.00942 D26 -3.12431 -0.00014 0.00000 -0.00950 -0.00949 -3.13380 D27 3.12235 0.00011 0.00000 0.00349 0.00350 3.12585 D28 -0.02135 0.00007 0.00000 0.00397 0.00397 -0.01737 D29 -0.08277 -0.00023 0.00000 0.05875 0.05883 -0.02394 D30 -3.10263 0.00045 0.00000 -0.04307 -0.04315 3.13741 D31 1.54795 0.00010 0.00000 0.00859 0.00859 1.55654 D32 -1.59444 0.00014 0.00000 0.00892 0.00892 -1.58553 D33 3.09786 -0.00044 0.00000 0.04516 0.04523 -3.14009 D34 0.07800 0.00024 0.00000 -0.05666 -0.05674 0.02126 D35 -1.55460 -0.00011 0.00000 -0.00500 -0.00500 -1.55960 D36 1.58619 -0.00007 0.00000 -0.00468 -0.00468 1.58151 D37 0.47100 0.00012 0.00000 -0.02699 -0.02695 0.44405 D38 0.10240 0.00016 0.00000 0.02445 0.02440 0.12681 D39 0.54918 0.00002 0.00000 0.00982 0.00932 0.55850 D40 -0.10097 -0.00015 0.00000 -0.02419 -0.02417 -0.12514 D41 -0.47091 -0.00018 0.00000 0.02697 0.02693 -0.44398 D42 -0.10270 -0.00015 0.00000 -0.02439 -0.02432 -0.12701 D43 0.10109 0.00015 0.00000 0.02421 0.02419 0.12528 Item Value Threshold Converged? Maximum Force 0.012052 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.442894 0.001800 NO RMS Displacement 0.064937 0.001200 NO Predicted change in Energy=-6.664605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009571 -0.012734 0.002926 2 6 0 -0.006877 -0.002651 1.396395 3 6 0 1.173822 -0.000544 2.136457 4 6 0 2.381289 -0.001909 1.458680 5 6 0 2.414706 -0.011367 0.053238 6 6 0 1.204713 -0.022381 -0.662474 7 1 0 1.222759 -0.037036 -1.745185 8 6 0 3.686569 -0.041350 -0.651951 9 1 0 4.613758 -0.034478 -0.109688 10 1 0 3.717479 -0.052550 -1.725437 11 1 0 3.309379 0.005929 2.016692 12 1 0 1.132595 0.002986 3.216192 13 7 0 -1.292391 0.004544 2.109398 14 8 0 -2.315020 0.163728 1.450903 15 8 0 -1.276556 -0.149340 3.326298 16 1 0 -0.947383 -0.014872 -0.533778 17 17 0 3.993943 -2.509442 -0.794322 18 53 0 4.153480 2.752181 -0.944332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.439779 1.393466 0.000000 4 C 2.799205 2.388978 1.384688 0.000000 5 C 2.424799 2.769153 2.424812 1.405871 0.000000 6 C 1.384679 2.388991 2.799187 2.425705 1.405862 7 H 2.138953 3.373827 3.882122 3.407077 2.157712 8 C 3.753816 4.223596 3.753769 2.481949 1.454588 9 H 4.624751 4.859997 4.108465 2.728508 2.205200 10 H 4.108494 4.859953 4.624621 3.453486 2.205130 11 H 3.882143 3.373781 2.138923 1.082954 2.157752 12 H 3.410259 2.147112 1.080527 2.155948 3.412959 13 N 2.466404 1.470024 2.466366 3.730872 4.239176 14 O 2.728163 2.314774 3.559352 4.699236 4.935021 15 O 3.559314 2.314764 2.728042 4.109692 4.935319 16 H 1.080531 2.147153 3.410260 3.879448 3.412952 17 Cl 4.785110 5.204786 4.778820 3.736896 3.074528 18 I 5.086555 5.511503 5.093832 4.062036 3.414041 6 7 8 9 10 6 C 0.000000 7 H 1.082960 0.000000 8 C 2.481951 2.695467 0.000000 9 H 3.453594 3.764801 1.074139 0.000000 10 H 2.728515 2.494846 1.073990 1.847779 0.000000 11 H 3.407104 4.302040 2.695582 2.494901 3.764770 12 H 3.879419 4.962357 4.635437 4.814705 5.577132 13 N 3.730888 4.602773 5.693610 6.309395 6.309359 14 O 4.109686 4.771914 6.362635 7.105118 6.821067 15 O 4.699268 5.655009 6.361662 6.820191 7.104209 16 H 2.155954 2.485461 4.635535 5.577323 4.814811 17 Cl 3.739340 3.833587 2.491229 2.641654 2.641917 18 I 4.058678 4.124345 2.847333 2.945158 2.943932 11 12 13 14 15 11 H 0.000000 12 H 2.485397 0.000000 13 N 4.602704 2.665624 0.000000 14 O 5.654988 3.876613 1.226672 0.000000 15 O 4.771790 2.416472 1.226693 2.166454 0.000000 16 H 4.962394 4.288228 2.665668 2.416875 3.876418 17 Cl 3.833735 5.530265 6.534297 7.210401 7.094206 18 I 4.125781 5.830418 6.821458 7.367410 7.492823 16 17 18 16 H 0.000000 17 Cl 5.541432 0.000000 18 I 5.817555 5.266177 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.127328 -0.083839 1.221658 2 6 0 -2.754818 -0.320187 0.000078 3 6 0 -2.135480 -0.046532 -1.217822 4 6 0 -0.851276 0.471222 -1.207158 5 6 0 -0.188903 0.721079 0.007464 6 6 0 -0.846327 0.441863 1.218365 7 1 0 -0.345030 0.638595 2.157939 8 6 0 1.149168 1.291495 0.011631 9 1 0 1.655157 1.507915 -0.910818 10 1 0 1.657966 1.487834 0.936850 11 1 0 -0.351358 0.684472 -2.143852 12 1 0 -2.658324 -0.240247 -2.143374 13 7 0 -4.115984 -0.875329 -0.003877 14 8 0 -4.584378 -1.258831 1.063015 15 8 0 -4.713756 -0.926293 -1.073853 16 1 0 -2.642670 -0.309128 2.144272 17 17 0 0.541703 3.707379 0.038349 18 53 0 2.701925 -1.095041 -0.014800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5986439 0.2258452 0.1788257 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1137.2602837274 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.127328 -0.083839 1.221658 2 C 2 1.9255 1.100 -2.754818 -0.320187 0.000078 3 C 3 1.9255 1.100 -2.135480 -0.046532 -1.217822 4 C 4 1.9255 1.100 -0.851276 0.471222 -1.207158 5 C 5 1.9255 1.100 -0.188903 0.721079 0.007464 6 C 6 1.9255 1.100 -0.846327 0.441863 1.218365 7 H 7 1.4430 1.100 -0.345030 0.638595 2.157939 8 C 8 1.9255 1.100 1.149168 1.291495 0.011631 9 H 9 1.4430 1.100 1.655157 1.507915 -0.910818 10 H 10 1.4430 1.100 1.657966 1.487834 0.936850 11 H 11 1.4430 1.100 -0.351358 0.684472 -2.143852 12 H 12 1.4430 1.100 -2.658324 -0.240247 -2.143374 13 N 13 1.8300 1.100 -4.115984 -0.875329 -0.003877 14 O 14 1.7500 1.100 -4.584378 -1.258831 1.063015 15 O 15 1.7500 1.100 -4.713756 -0.926293 -1.073853 16 H 16 1.4430 1.100 -2.642670 -0.309128 2.144272 17 Cl 17 1.9735 1.100 0.541703 3.707379 0.038349 18 I 18 2.2500 1.100 2.701925 -1.095041 -0.014800 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999934 0.011189 0.001646 0.001989 Ang= 1.32 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10278603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 784 503. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 704 288. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -7855.51874281 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090070 0.000241245 -0.000117954 2 6 -0.000049346 0.000048649 0.000013128 3 6 0.000157346 -0.000280447 -0.000006066 4 6 0.000098334 0.000004610 -0.000052875 5 6 0.000018826 -0.000195520 0.000000047 6 6 0.000066137 0.000016310 -0.000053743 7 1 -0.000000095 0.000056207 -0.000003653 8 6 -0.000336821 0.000124673 0.000262025 9 1 -0.000021263 -0.000267994 -0.000152184 10 1 0.000105543 -0.000278399 -0.000001015 11 1 0.000005234 -0.000023498 -0.000001958 12 1 -0.000007416 0.000027714 -0.000087397 13 7 0.000185499 -0.000076836 -0.000084872 14 8 -0.000147490 -0.000330861 0.000253760 15 8 -0.000283006 0.000374340 -0.000016363 16 1 0.000056991 -0.000025518 0.000042416 17 17 0.000008917 0.000497335 0.000010811 18 53 0.000052542 0.000087991 -0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497335 RMS 0.000159197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480889 RMS 0.000113851 Search for a saddle point. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01516 0.00296 0.01310 0.01388 0.01784 Eigenvalues --- 0.01827 0.02039 0.02115 0.02174 0.02195 Eigenvalues --- 0.02227 0.02242 0.02255 0.02277 0.02487 Eigenvalues --- 0.02685 0.07765 0.11262 0.12124 0.15568 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.18738 Eigenvalues --- 0.22002 0.22995 0.24024 0.24995 0.25000 Eigenvalues --- 0.25028 0.27009 0.31522 0.32515 0.35723 Eigenvalues --- 0.35723 0.35993 0.36004 0.36722 0.37373 Eigenvalues --- 0.42015 0.42861 0.45999 0.46231 0.47490 Eigenvalues --- 0.48751 0.91029 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D34 D30 D29 1 0.58038 -0.53120 -0.24525 -0.24261 0.23367 D33 R19 R17 R18 R20 1 0.23103 0.18947 0.18503 -0.17125 -0.16973 RFO step: Lambda0=6.889546863D-07 Lambda=-1.55410270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03178219 RMS(Int)= 0.00150226 Iteration 2 RMS(Cart)= 0.00158395 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00012 0.00000 0.00067 0.00067 2.63402 R2 2.61666 0.00000 0.00000 -0.00017 -0.00017 2.61649 R3 2.04191 -0.00007 0.00000 -0.00043 -0.00043 2.04148 R4 2.63327 0.00012 0.00000 0.00078 0.00078 2.63404 R5 2.77794 0.00029 0.00000 0.00082 0.00082 2.77876 R6 2.61668 -0.00001 0.00000 -0.00022 -0.00022 2.61647 R7 2.04190 -0.00009 0.00000 -0.00049 -0.00049 2.04141 R8 2.65671 -0.00011 0.00000 -0.00049 -0.00049 2.65622 R9 2.04649 0.00000 0.00000 -0.00001 -0.00001 2.04648 R10 2.65670 -0.00007 0.00000 -0.00036 -0.00036 2.65634 R11 2.74877 -0.00023 0.00000 -0.00017 -0.00017 2.74860 R12 2.04650 0.00000 0.00000 -0.00002 -0.00002 2.04648 R13 2.02983 -0.00001 0.00000 -0.00021 -0.00024 2.02959 R14 2.02955 0.00004 0.00000 0.00013 0.00012 2.02967 R15 4.70774 -0.00016 0.00000 -0.01024 -0.01024 4.69750 R16 5.38068 0.00005 0.00000 -0.00578 -0.00579 5.37489 R17 4.99200 -0.00019 0.00000 -0.01129 -0.01129 4.98072 R18 5.56554 -0.00000 0.00000 0.00538 0.00538 5.57092 R19 4.99250 -0.00016 0.00000 -0.01226 -0.01226 4.98024 R20 5.56323 0.00005 0.00000 0.00688 0.00688 5.57011 R21 2.31807 -0.00005 0.00000 0.00026 0.00026 2.31834 R22 2.31811 -0.00007 0.00000 0.00024 0.00024 2.31835 A1 2.07018 0.00006 0.00000 0.00077 0.00076 2.07095 A2 2.09253 -0.00004 0.00000 -0.00056 -0.00056 2.09197 A3 2.12047 -0.00002 0.00000 -0.00021 -0.00021 2.12027 A4 2.13262 -0.00015 0.00000 -0.00142 -0.00143 2.13119 A5 2.07528 0.00009 0.00000 0.00076 0.00076 2.07604 A6 2.07528 0.00006 0.00000 0.00067 0.00067 2.07595 A7 2.07020 0.00007 0.00000 0.00086 0.00085 2.07106 A8 2.09253 -0.00005 0.00000 -0.00065 -0.00065 2.09188 A9 2.12045 -0.00002 0.00000 -0.00021 -0.00020 2.12025 A10 2.10606 -0.00003 0.00000 -0.00035 -0.00035 2.10570 A11 2.08874 0.00002 0.00000 0.00014 0.00014 2.08888 A12 2.08839 0.00001 0.00000 0.00021 0.00021 2.08860 A13 2.08120 0.00009 0.00000 0.00048 0.00048 2.08168 A14 2.10085 -0.00007 0.00000 -0.00035 -0.00035 2.10050 A15 2.10086 -0.00002 0.00000 -0.00011 -0.00011 2.10075 A16 2.10606 -0.00003 0.00000 -0.00028 -0.00028 2.10578 A17 2.08879 0.00002 0.00000 0.00003 0.00003 2.08883 A18 2.08833 0.00001 0.00000 0.00025 0.00025 2.08858 A19 2.10584 0.00005 0.00000 0.00077 0.00077 2.10661 A20 2.10593 0.00005 0.00000 0.00085 0.00084 2.10677 A21 1.72745 -0.00010 0.00000 -0.00645 -0.00646 1.72099 A22 1.74461 0.00014 0.00000 -0.00320 -0.00322 1.74140 A23 2.07125 -0.00010 0.00000 -0.00145 -0.00148 2.06976 A24 2.81113 -0.00004 0.00000 0.00965 0.00967 2.82080 A25 2.45967 0.00002 0.00000 -0.00134 -0.00141 2.45826 A26 2.46066 -0.00002 0.00000 -0.00164 -0.00171 2.45895 A27 2.05928 0.00024 0.00000 0.00108 0.00108 2.06036 A28 2.05924 0.00024 0.00000 0.00124 0.00124 2.06048 A29 2.16466 -0.00048 0.00000 -0.00231 -0.00231 2.16235 A30 0.71455 0.00001 0.00000 0.00143 0.00141 0.71596 A31 0.63831 -0.00002 0.00000 -0.00102 -0.00104 0.63727 D1 0.00122 -0.00002 0.00000 -0.00261 -0.00261 -0.00139 D2 -3.13920 -0.00001 0.00000 -0.00266 -0.00266 3.14132 D3 3.14070 -0.00000 0.00000 -0.00071 -0.00071 3.13999 D4 0.00028 0.00000 0.00000 -0.00077 -0.00077 -0.00049 D5 -0.00880 0.00004 0.00000 0.00599 0.00600 -0.00280 D6 3.13443 0.00004 0.00000 0.00578 0.00578 3.14021 D7 3.13494 0.00002 0.00000 0.00407 0.00407 3.13901 D8 -0.00502 0.00002 0.00000 0.00386 0.00386 -0.00116 D9 0.00565 -0.00002 0.00000 -0.00310 -0.00310 0.00255 D10 -3.13689 -0.00001 0.00000 -0.00155 -0.00155 -3.13844 D11 -3.13711 -0.00002 0.00000 -0.00305 -0.00305 -3.14017 D12 0.00353 -0.00001 0.00000 -0.00150 -0.00150 0.00203 D13 -0.15043 0.00031 0.00000 0.10656 0.10656 -0.04387 D14 2.99086 0.00036 0.00000 0.10708 0.10708 3.09794 D15 2.99230 0.00031 0.00000 0.10651 0.10651 3.09881 D16 -0.14960 0.00036 0.00000 0.10703 0.10703 -0.04257 D17 -0.00498 0.00003 0.00000 0.00546 0.00546 0.00049 D18 3.13496 0.00002 0.00000 0.00513 0.00513 3.14009 D19 3.13758 0.00002 0.00000 0.00388 0.00388 3.14147 D20 -0.00566 0.00001 0.00000 0.00355 0.00355 -0.00212 D21 -0.00237 -0.00001 0.00000 -0.00218 -0.00218 -0.00454 D22 -3.11880 -0.00001 0.00000 -0.00307 -0.00307 -3.12187 D23 3.14088 -0.00000 0.00000 -0.00184 -0.00184 3.13904 D24 0.02445 -0.00001 0.00000 -0.00274 -0.00274 0.02171 D25 0.00942 -0.00003 0.00000 -0.00369 -0.00369 0.00573 D26 -3.13380 -0.00002 0.00000 -0.00348 -0.00348 -3.13728 D27 3.12585 -0.00002 0.00000 -0.00280 -0.00280 3.12305 D28 -0.01737 -0.00002 0.00000 -0.00259 -0.00259 -0.01996 D29 -0.02394 0.00008 0.00000 0.00710 0.00710 -0.01684 D30 3.13741 -0.00007 0.00000 -0.00326 -0.00326 3.13415 D31 1.55654 -0.00000 0.00000 0.00225 0.00225 1.55879 D32 -1.58553 0.00001 0.00000 0.00235 0.00235 -1.58318 D33 -3.14009 0.00007 0.00000 0.00618 0.00619 -3.13390 D34 0.02126 -0.00008 0.00000 -0.00418 -0.00418 0.01708 D35 -1.55960 -0.00001 0.00000 0.00133 0.00133 -1.55827 D36 1.58151 0.00001 0.00000 0.00143 0.00143 1.58295 D37 0.44405 0.00004 0.00000 -0.01537 -0.01536 0.42869 D38 0.12681 0.00002 0.00000 0.01628 0.01628 0.14309 D39 0.55850 0.00005 0.00000 0.00173 0.00172 0.56022 D40 -0.12514 -0.00002 0.00000 -0.01598 -0.01597 -0.14111 D41 -0.44398 -0.00004 0.00000 0.01552 0.01550 -0.42848 D42 -0.12701 -0.00001 0.00000 -0.01622 -0.01622 -0.14323 D43 0.12528 0.00001 0.00000 0.01597 0.01596 0.14125 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.212973 0.001800 NO RMS Displacement 0.031804 0.001200 NO Predicted change in Energy=-8.110455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007915 -0.008655 0.002041 2 6 0 -0.006046 -0.002921 1.395890 3 6 0 1.175614 -0.004399 2.135193 4 6 0 2.382992 -0.008719 1.457502 5 6 0 2.415928 -0.010970 0.052277 6 6 0 1.206182 -0.014357 -0.663559 7 1 0 1.224089 -0.020158 -1.746346 8 6 0 3.687653 -0.040260 -0.652999 9 1 0 4.615071 -0.044928 -0.111351 10 1 0 3.719407 -0.049006 -1.726547 11 1 0 3.311159 -0.008508 2.015434 12 1 0 1.134594 -0.002745 3.214683 13 7 0 -1.291815 0.003501 2.109330 14 8 0 -2.320944 0.051028 1.443224 15 8 0 -1.271705 -0.038756 3.335257 16 1 0 -0.945512 -0.008782 -0.534590 17 17 0 3.972045 -2.505072 -0.804913 18 53 0 4.155899 2.752419 -0.920513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393862 0.000000 3 C 2.439487 1.393876 0.000000 4 C 2.799072 2.389839 1.384575 0.000000 5 C 2.424365 2.769714 2.424245 1.405613 0.000000 6 C 1.384590 2.389761 2.798937 2.425658 1.405674 7 H 2.138884 3.374489 3.881874 3.407027 2.157686 8 C 3.753306 4.224068 3.753085 2.481401 1.454496 9 H 4.624519 4.860891 4.108341 2.728514 2.205483 10 H 4.108841 4.861145 4.624490 3.453374 2.205610 11 H 3.882011 3.374569 2.138905 1.082951 2.157645 12 H 3.409755 2.146874 1.080270 2.155508 3.412139 13 N 2.467633 1.470456 2.467577 3.732189 4.240169 14 O 2.725925 2.316010 3.564801 4.704337 4.937259 15 O 3.564883 2.316100 2.725931 4.108975 4.937343 16 H 1.080306 2.146948 3.409830 3.879094 3.412286 17 Cl 4.766901 5.189363 4.766300 3.724967 3.062159 18 I 5.080550 5.502672 5.081288 4.052412 3.407365 6 7 8 9 10 6 C 0.000000 7 H 1.082950 0.000000 8 C 2.481630 2.695360 0.000000 9 H 3.453461 3.764649 1.074014 0.000000 10 H 2.729000 2.495563 1.074053 1.846913 0.000000 11 H 3.407048 4.301976 2.695050 2.494941 3.764403 12 H 3.878920 4.961867 4.634488 4.814353 5.576660 13 N 3.732188 4.603974 5.694514 6.310711 6.311026 14 O 4.108944 4.769243 6.364411 7.108741 6.822264 15 O 4.704365 5.661450 6.364073 6.821530 7.108667 16 H 2.155563 2.485086 4.634785 5.576784 4.814961 17 Cl 3.724733 3.822611 2.485810 2.635681 2.635430 18 I 4.052395 4.118822 2.844270 2.948005 2.947575 11 12 13 14 15 11 H 0.000000 12 H 2.485089 0.000000 13 N 4.603948 2.666328 0.000000 14 O 5.661409 3.883517 1.226810 0.000000 15 O 4.769223 2.409587 1.226819 2.165353 0.000000 16 H 4.962044 4.287648 2.666532 2.409800 3.883685 17 Cl 3.824128 5.519956 6.518740 7.154681 7.121841 18 I 4.117778 5.815415 6.812789 7.405016 7.440505 16 17 18 16 H 0.000000 17 Cl 5.521495 0.000000 18 I 5.813567 5.261975 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.124546 -0.068746 1.220316 2 6 0 -2.749484 -0.320393 0.000080 3 6 0 -2.125912 -0.060563 -1.219157 4 6 0 -0.843526 0.461423 -1.211291 5 6 0 -0.183950 0.723324 0.002017 6 6 0 -0.842685 0.454593 1.214358 7 1 0 -0.342029 0.657709 2.152904 8 6 0 1.153678 1.294560 0.002963 9 1 0 1.659174 1.508575 -0.920171 10 1 0 1.660285 1.503333 0.926734 11 1 0 -0.342940 0.668275 -2.149059 12 1 0 -2.645361 -0.266866 -2.143599 13 7 0 -4.110730 -0.876496 -0.001089 14 8 0 -4.626483 -1.141727 1.079982 15 8 0 -4.663112 -1.047875 -1.083026 16 1 0 -2.642348 -0.282559 2.144019 17 17 0 0.530462 3.700968 0.010548 18 53 0 2.698600 -1.093544 -0.004036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5998360 0.2263509 0.1793541 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1138.3135254784 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.124546 -0.068746 1.220316 2 C 2 1.9255 1.100 -2.749484 -0.320393 0.000080 3 C 3 1.9255 1.100 -2.125912 -0.060563 -1.219157 4 C 4 1.9255 1.100 -0.843526 0.461423 -1.211291 5 C 5 1.9255 1.100 -0.183950 0.723324 0.002017 6 C 6 1.9255 1.100 -0.842685 0.454593 1.214358 7 H 7 1.4430 1.100 -0.342029 0.657709 2.152904 8 C 8 1.9255 1.100 1.153678 1.294560 0.002963 9 H 9 1.4430 1.100 1.659174 1.508575 -0.920171 10 H 10 1.4430 1.100 1.660285 1.503333 0.926734 11 H 11 1.4430 1.100 -0.342940 0.668275 -2.149059 12 H 12 1.4430 1.100 -2.645361 -0.266866 -2.143599 13 N 13 1.8300 1.100 -4.110730 -0.876496 -0.001089 14 O 14 1.7500 1.100 -4.626483 -1.141727 1.079982 15 O 15 1.7500 1.100 -4.663112 -1.047875 -1.083026 16 H 16 1.4430 1.100 -2.642348 -0.282559 2.144019 17 Cl 17 1.9735 1.100 0.530462 3.700968 0.010548 18 I 18 2.2500 1.100 2.698600 -1.093544 -0.004036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 0.006302 0.000864 -0.000341 Ang= 0.73 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 991 823. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1125 942. Error on total polarization charges = 0.02612 SCF Done: E(RB3LYP) = -7855.51883604 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061270 0.000118297 0.000111596 2 6 0.000154711 0.000024343 -0.000049332 3 6 -0.000146353 -0.000149980 -0.000011077 4 6 -0.000072011 0.000042702 0.000007257 5 6 -0.000042124 0.000086272 -0.000001439 6 6 -0.000019802 -0.000013268 0.000052772 7 1 0.000006018 0.000009083 0.000002771 8 6 -0.000120740 -0.000337922 0.000004025 9 1 0.000015307 0.000058799 -0.000010886 10 1 0.000005211 0.000056753 0.000026573 11 1 -0.000004030 0.000001217 -0.000003294 12 1 0.000005960 0.000011361 0.000075760 13 7 -0.000061581 0.000008813 0.000026504 14 8 0.000071904 -0.000102794 0.000016264 15 8 0.000028192 0.000074590 -0.000075213 16 1 -0.000044476 -0.000015872 -0.000035726 17 17 0.000164147 0.000113193 -0.000077064 18 53 0.000120935 0.000014413 -0.000059490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337922 RMS 0.000082058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220678 RMS 0.000052375 Search for a saddle point. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01757 0.00246 0.01309 0.01374 0.01779 Eigenvalues --- 0.01819 0.01917 0.02039 0.02119 0.02174 Eigenvalues --- 0.02195 0.02228 0.02243 0.02270 0.02283 Eigenvalues --- 0.02683 0.07783 0.11240 0.12057 0.15573 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.18737 Eigenvalues --- 0.22002 0.22994 0.24023 0.24995 0.25000 Eigenvalues --- 0.25028 0.27510 0.31529 0.32515 0.35723 Eigenvalues --- 0.35723 0.35993 0.36003 0.36751 0.37374 Eigenvalues --- 0.42023 0.42861 0.45999 0.46229 0.47490 Eigenvalues --- 0.48754 0.91039 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 D34 D30 D29 1 0.59161 -0.51870 -0.23137 -0.22724 0.22469 R19 R17 D33 R20 R18 1 0.22337 0.22239 0.22056 -0.16988 -0.16880 RFO step: Lambda0=5.732095755D-07 Lambda=-1.06664152D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00827435 RMS(Int)= 0.00010348 Iteration 2 RMS(Cart)= 0.00010897 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 -0.00008 0.00000 -0.00016 -0.00016 2.63386 R2 2.61649 0.00003 0.00000 0.00003 0.00003 2.61653 R3 2.04148 0.00006 0.00000 0.00015 0.00015 2.04163 R4 2.63404 -0.00011 0.00000 -0.00020 -0.00020 2.63385 R5 2.77876 -0.00005 0.00000 -0.00020 -0.00020 2.77856 R6 2.61647 0.00004 0.00000 0.00006 0.00006 2.61652 R7 2.04141 0.00008 0.00000 0.00021 0.00021 2.04162 R8 2.65622 0.00007 0.00000 0.00015 0.00015 2.65637 R9 2.04648 -0.00001 0.00000 -0.00002 -0.00002 2.04646 R10 2.65634 0.00002 0.00000 0.00002 0.00002 2.65636 R11 2.74860 0.00022 0.00000 0.00085 0.00085 2.74945 R12 2.04648 -0.00000 0.00000 -0.00002 -0.00002 2.04646 R13 2.02959 0.00008 0.00000 0.00011 0.00011 2.02970 R14 2.02967 0.00003 0.00000 -0.00002 -0.00002 2.02965 R15 4.69750 -0.00004 0.00000 0.00056 0.00056 4.69806 R16 5.37489 0.00005 0.00000 -0.00329 -0.00329 5.37160 R17 4.98072 -0.00005 0.00000 -0.00111 -0.00111 4.97960 R18 5.57092 -0.00002 0.00000 -0.00143 -0.00143 5.56949 R19 4.98024 -0.00003 0.00000 -0.00089 -0.00089 4.97935 R20 5.57011 -0.00001 0.00000 -0.00124 -0.00124 5.56887 R21 2.31834 -0.00007 0.00000 -0.00001 -0.00001 2.31833 R22 2.31835 -0.00008 0.00000 -0.00002 -0.00002 2.31833 A1 2.07095 -0.00002 0.00000 -0.00006 -0.00006 2.07089 A2 2.09197 0.00002 0.00000 0.00008 0.00008 2.09205 A3 2.12027 0.00000 0.00000 -0.00002 -0.00002 2.12025 A4 2.13119 0.00008 0.00000 0.00015 0.00015 2.13134 A5 2.07604 -0.00005 0.00000 -0.00016 -0.00016 2.07589 A6 2.07595 -0.00003 0.00000 0.00000 0.00000 2.07595 A7 2.07106 -0.00004 0.00000 -0.00018 -0.00018 2.07088 A8 2.09188 0.00003 0.00000 0.00013 0.00013 2.09201 A9 2.12025 0.00001 0.00000 0.00004 0.00004 2.12029 A10 2.10570 0.00005 0.00000 0.00027 0.00027 2.10597 A11 2.08888 -0.00002 0.00000 -0.00016 -0.00016 2.08872 A12 2.08860 -0.00002 0.00000 -0.00011 -0.00011 2.08849 A13 2.08168 -0.00009 0.00000 -0.00036 -0.00036 2.08131 A14 2.10050 0.00006 0.00000 0.00026 0.00026 2.10077 A15 2.10075 0.00003 0.00000 0.00011 0.00011 2.10086 A16 2.10578 0.00004 0.00000 0.00018 0.00018 2.10596 A17 2.08883 -0.00001 0.00000 -0.00008 -0.00008 2.08874 A18 2.08858 -0.00002 0.00000 -0.00010 -0.00010 2.08848 A19 2.10661 0.00005 0.00000 0.00012 0.00012 2.10674 A20 2.10677 0.00004 0.00000 0.00009 0.00009 2.10686 A21 1.72099 0.00011 0.00000 -0.00023 -0.00023 1.72076 A22 1.74140 -0.00004 0.00000 0.00001 0.00001 1.74141 A23 2.06976 -0.00009 0.00000 -0.00020 -0.00020 2.06957 A24 2.82080 -0.00008 0.00000 0.00022 0.00022 2.82101 A25 2.45826 0.00001 0.00000 -0.00007 -0.00007 2.45819 A26 2.45895 -0.00001 0.00000 -0.00029 -0.00029 2.45865 A27 2.06036 -0.00002 0.00000 -0.00018 -0.00018 2.06018 A28 2.06048 -0.00002 0.00000 -0.00013 -0.00013 2.06035 A29 2.16235 0.00004 0.00000 0.00031 0.00031 2.16266 A30 0.71596 0.00001 0.00000 0.00012 0.00012 0.71609 A31 0.63727 0.00000 0.00000 0.00013 0.00013 0.63740 D1 -0.00139 0.00001 0.00000 -0.00020 -0.00020 -0.00159 D2 3.14132 0.00001 0.00000 0.00020 0.00020 3.14152 D3 3.13999 -0.00001 0.00000 -0.00066 -0.00066 3.13933 D4 -0.00049 -0.00000 0.00000 -0.00025 -0.00025 -0.00074 D5 -0.00280 -0.00001 0.00000 0.00059 0.00059 -0.00221 D6 3.14021 -0.00001 0.00000 0.00091 0.00091 3.14112 D7 3.13901 0.00000 0.00000 0.00105 0.00105 3.14006 D8 -0.00116 0.00001 0.00000 0.00137 0.00137 0.00021 D9 0.00255 0.00001 0.00000 -0.00019 -0.00019 0.00235 D10 -3.13844 -0.00001 0.00000 -0.00061 -0.00061 -3.13905 D11 -3.14017 0.00000 0.00000 -0.00060 -0.00060 -3.14076 D12 0.00203 -0.00001 0.00000 -0.00102 -0.00102 0.00101 D13 -0.04387 0.00009 0.00000 0.02855 0.02855 -0.01532 D14 3.09794 0.00008 0.00000 0.02833 0.02833 3.12626 D15 3.09881 0.00010 0.00000 0.02894 0.02894 3.12775 D16 -0.04257 0.00008 0.00000 0.02872 0.02872 -0.01385 D17 0.00049 -0.00002 0.00000 0.00020 0.00020 0.00069 D18 3.14009 -0.00001 0.00000 0.00081 0.00081 3.14090 D19 3.14147 -0.00000 0.00000 0.00063 0.00063 -3.14109 D20 -0.00212 0.00001 0.00000 0.00124 0.00124 -0.00088 D21 -0.00454 0.00002 0.00000 0.00018 0.00018 -0.00437 D22 -3.12187 0.00001 0.00000 -0.00008 -0.00008 -3.12195 D23 3.13904 0.00000 0.00000 -0.00043 -0.00043 3.13861 D24 0.02171 -0.00000 0.00000 -0.00069 -0.00069 0.02102 D25 0.00573 0.00000 0.00000 -0.00058 -0.00058 0.00515 D26 -3.13728 -0.00001 0.00000 -0.00090 -0.00090 -3.13818 D27 3.12305 0.00000 0.00000 -0.00032 -0.00032 3.12273 D28 -0.01996 -0.00000 0.00000 -0.00064 -0.00064 -0.02060 D29 -0.01684 -0.00006 0.00000 0.00112 0.00112 -0.01572 D30 3.13415 0.00006 0.00000 -0.00100 -0.00100 3.13315 D31 1.55879 -0.00001 0.00000 -0.00002 -0.00002 1.55877 D32 -1.58318 0.00000 0.00000 0.00013 0.00013 -1.58305 D33 -3.13390 -0.00006 0.00000 0.00086 0.00086 -3.13304 D34 0.01708 0.00005 0.00000 -0.00126 -0.00126 0.01583 D35 -1.55827 -0.00001 0.00000 -0.00028 -0.00027 -1.55854 D36 1.58295 0.00000 0.00000 -0.00013 -0.00013 1.58282 D37 0.42869 0.00009 0.00000 -0.00062 -0.00062 0.42807 D38 0.14309 -0.00006 0.00000 0.00061 0.00061 0.14370 D39 0.56022 0.00003 0.00000 0.00024 0.00024 0.56046 D40 -0.14111 0.00005 0.00000 -0.00060 -0.00060 -0.14171 D41 -0.42848 -0.00011 0.00000 0.00052 0.00052 -0.42796 D42 -0.14323 0.00006 0.00000 -0.00056 -0.00056 -0.14379 D43 0.14125 -0.00006 0.00000 0.00055 0.00055 0.14180 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.057035 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-5.064174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008058 -0.006498 0.002252 2 6 0 -0.006089 -0.002644 1.396023 3 6 0 1.175420 -0.005853 2.135365 4 6 0 2.382757 -0.010244 1.457538 5 6 0 2.415939 -0.010608 0.052240 6 6 0 1.206044 -0.011810 -0.663376 7 1 0 1.223851 -0.015307 -1.746165 8 6 0 3.687974 -0.039884 -0.653409 9 1 0 4.615538 -0.047014 -0.111923 10 1 0 3.719703 -0.048111 -1.726951 11 1 0 3.310875 -0.012129 2.015525 12 1 0 1.134454 -0.005057 3.214966 13 7 0 -1.291826 0.003092 2.109310 14 8 0 -2.321298 0.020846 1.442285 15 8 0 -1.271140 -0.010167 3.335872 16 1 0 -0.945718 -0.005934 -0.534428 17 17 0 3.970095 -2.505063 -0.808419 18 53 0 4.158174 2.751097 -0.916694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393778 0.000000 3 C 2.439425 1.393772 0.000000 4 C 2.798905 2.389650 1.384605 0.000000 5 C 2.424516 2.769844 2.424525 1.405690 0.000000 6 C 1.384606 2.389660 2.798915 2.425476 1.405686 7 H 2.138841 3.374353 3.881844 3.406876 2.157627 8 C 3.753886 4.224649 3.753844 2.482049 1.454947 9 H 4.625183 4.861615 4.109308 2.729445 2.206017 10 H 4.109511 4.861745 4.625219 3.453959 2.206066 11 H 3.881832 3.374333 2.138825 1.082939 2.157638 12 H 3.409820 2.146951 1.080378 2.155653 3.412487 13 N 2.467356 1.470350 2.467399 3.731962 4.240194 14 O 2.724981 2.315790 3.564843 4.704182 4.937067 15 O 3.564886 2.315907 2.725232 4.108418 4.937286 16 H 1.080385 2.146988 3.409842 3.879007 3.412468 17 Cl 4.767150 5.189577 4.766773 3.725363 3.062424 18 I 5.079988 5.502075 5.080616 4.051430 3.406058 6 7 8 9 10 6 C 0.000000 7 H 1.082941 0.000000 8 C 2.482109 2.695667 0.000000 9 H 3.453981 3.765009 1.074073 0.000000 10 H 2.729651 2.496141 1.074043 1.846845 0.000000 11 H 3.406879 4.301859 2.695585 2.495875 3.764912 12 H 3.879008 4.961947 4.635299 4.815381 5.577447 13 N 3.731938 4.603657 5.694986 6.311365 6.311493 14 O 4.108165 4.768187 6.364509 7.109139 6.822207 15 O 4.704299 5.661458 6.364594 6.822142 7.109299 16 H 2.155630 2.485040 4.635344 5.577433 4.815604 17 Cl 3.725228 3.823625 2.486107 2.635092 2.634959 18 I 4.051283 4.117190 2.842531 2.947247 2.946920 11 12 13 14 15 11 H 0.000000 12 H 2.485059 0.000000 13 N 4.603681 2.666341 0.000000 14 O 5.661366 3.883979 1.226805 0.000000 15 O 4.768458 2.408637 1.226808 2.165517 0.000000 16 H 4.961944 4.287782 2.666313 2.408388 3.883959 17 Cl 3.824127 5.520735 6.518573 7.143354 7.132335 18 I 4.117188 5.814626 6.812541 7.416374 7.428751 16 17 18 16 H 0.000000 17 Cl 5.521407 0.000000 18 I 5.813523 5.260639 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.124840 -0.066618 1.219839 2 6 0 -2.749428 -0.320390 -0.000041 3 6 0 -2.125563 -0.063277 -1.219584 4 6 0 -0.843035 0.458452 -1.212269 5 6 0 -0.183450 0.722582 0.000639 6 6 0 -0.842665 0.455987 1.213205 7 1 0 -0.341945 0.659940 2.151525 8 6 0 1.154761 1.293601 0.000952 9 1 0 1.660351 1.506738 -0.922403 10 1 0 1.660836 1.504840 0.924442 11 1 0 -0.342464 0.663937 -2.150332 12 1 0 -2.644633 -0.271741 -2.143881 13 7 0 -4.110989 -0.875441 -0.000351 14 8 0 -4.638707 -1.109235 1.082195 15 8 0 -4.651504 -1.077115 -1.083046 16 1 0 -2.643236 -0.277839 2.143896 17 17 0 0.531632 3.700348 0.003760 18 53 0 2.698062 -1.093489 -0.001403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6001020 0.2263638 0.1793943 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1138.4290421411 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.124840 -0.066618 1.219839 2 C 2 1.9255 1.100 -2.749428 -0.320390 -0.000041 3 C 3 1.9255 1.100 -2.125563 -0.063277 -1.219584 4 C 4 1.9255 1.100 -0.843035 0.458452 -1.212269 5 C 5 1.9255 1.100 -0.183450 0.722582 0.000639 6 C 6 1.9255 1.100 -0.842665 0.455987 1.213205 7 H 7 1.4430 1.100 -0.341945 0.659940 2.151525 8 C 8 1.9255 1.100 1.154761 1.293601 0.000952 9 H 9 1.4430 1.100 1.660351 1.506738 -0.922403 10 H 10 1.4430 1.100 1.660836 1.504840 0.924442 11 H 11 1.4430 1.100 -0.342464 0.663937 -2.150332 12 H 12 1.4430 1.100 -2.644633 -0.271741 -2.143881 13 N 13 1.8300 1.100 -4.110989 -0.875441 -0.000351 14 O 14 1.7500 1.100 -4.638707 -1.109235 1.082195 15 O 15 1.7500 1.100 -4.651504 -1.077115 -1.083046 16 H 16 1.4430 1.100 -2.643236 -0.277839 2.143896 17 Cl 17 1.9735 1.100 0.531632 3.700348 0.003760 18 I 18 2.2500 1.100 2.698062 -1.093489 -0.001403 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001533 0.000206 0.000100 Ang= 0.18 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1155 949. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1051 377. Error on total polarization charges = 0.02614 SCF Done: E(RB3LYP) = -7855.51884203 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031039 0.000008557 0.000015998 2 6 0.000077808 0.000003294 -0.000037880 3 6 -0.000039989 -0.000019677 0.000014317 4 6 0.000016232 -0.000022154 -0.000020930 5 6 0.000041113 0.000108097 -0.000015923 6 6 0.000026779 0.000015348 -0.000003394 7 1 0.000002867 -0.000000426 -0.000009201 8 6 -0.000271115 -0.000261311 0.000160972 9 1 -0.000044592 0.000072987 -0.000009470 10 1 -0.000022963 0.000068445 0.000026020 11 1 0.000011642 0.000005035 0.000001564 12 1 0.000012521 -0.000002261 -0.000007990 13 7 -0.000004406 -0.000014210 -0.000009599 14 8 0.000006100 -0.000027040 0.000113931 15 8 -0.000075424 0.000025439 -0.000072778 16 1 0.000015277 0.000000384 -0.000000851 17 17 0.000159048 0.000036715 -0.000082566 18 53 0.000120141 0.000002776 -0.000062221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271115 RMS 0.000072769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128930 RMS 0.000035552 Search for a saddle point. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01946 0.00211 0.00927 0.01306 0.01419 Eigenvalues --- 0.01783 0.01834 0.02039 0.02114 0.02174 Eigenvalues --- 0.02195 0.02228 0.02244 0.02266 0.02279 Eigenvalues --- 0.02671 0.07781 0.11205 0.11996 0.15573 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.18717 Eigenvalues --- 0.22002 0.22996 0.24022 0.24995 0.25000 Eigenvalues --- 0.25028 0.28144 0.31530 0.32507 0.35723 Eigenvalues --- 0.35723 0.35993 0.36004 0.36861 0.37364 Eigenvalues --- 0.42040 0.42861 0.45999 0.46232 0.47490 Eigenvalues --- 0.48756 0.91037 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 R17 R19 D29 1 0.59857 -0.49989 0.25511 0.24859 0.22579 D34 D33 D30 R20 R18 1 -0.22437 0.21964 -0.21822 -0.14517 -0.13913 RFO step: Lambda0=6.374779315D-07 Lambda=-3.99553330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00352454 RMS(Int)= 0.00001564 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 -0.00000 0.00000 -0.00002 -0.00002 2.63384 R2 2.61653 0.00002 0.00000 0.00004 0.00004 2.61657 R3 2.04163 -0.00001 0.00000 -0.00005 -0.00005 2.04158 R4 2.63385 -0.00000 0.00000 -0.00001 -0.00001 2.63383 R5 2.77856 0.00008 0.00000 0.00024 0.00024 2.77880 R6 2.61652 0.00002 0.00000 0.00004 0.00004 2.61657 R7 2.04162 -0.00001 0.00000 -0.00004 -0.00004 2.04158 R8 2.65637 -0.00002 0.00000 -0.00003 -0.00003 2.65634 R9 2.04646 0.00001 0.00000 0.00004 0.00004 2.04649 R10 2.65636 -0.00001 0.00000 -0.00002 -0.00002 2.65634 R11 2.74945 -0.00007 0.00000 -0.00024 -0.00024 2.74922 R12 2.04646 0.00001 0.00000 0.00003 0.00003 2.04649 R13 2.02970 0.00003 0.00000 -0.00016 -0.00016 2.02955 R14 2.02965 0.00003 0.00000 -0.00013 -0.00013 2.02952 R15 4.69806 -0.00000 0.00000 0.00512 0.00512 4.70318 R16 5.37160 0.00004 0.00000 -0.00431 -0.00431 5.36729 R17 4.97960 -0.00002 0.00000 -0.00125 -0.00125 4.97836 R18 5.56949 -0.00002 0.00000 -0.00174 -0.00174 5.56775 R19 4.97935 -0.00001 0.00000 -0.00082 -0.00082 4.97854 R20 5.56887 -0.00001 0.00000 -0.00158 -0.00158 5.56730 R21 2.31833 -0.00007 0.00000 -0.00008 -0.00008 2.31825 R22 2.31833 -0.00007 0.00000 -0.00008 -0.00008 2.31825 A1 2.07089 -0.00000 0.00000 -0.00003 -0.00003 2.07085 A2 2.09205 0.00001 0.00000 0.00009 0.00009 2.09215 A3 2.12025 -0.00001 0.00000 -0.00006 -0.00006 2.12019 A4 2.13134 -0.00000 0.00000 0.00004 0.00004 2.13138 A5 2.07589 0.00001 0.00000 0.00001 0.00001 2.07590 A6 2.07595 -0.00001 0.00000 -0.00005 -0.00005 2.07591 A7 2.07088 0.00000 0.00000 -0.00002 -0.00002 2.07086 A8 2.09201 0.00001 0.00000 0.00012 0.00012 2.09213 A9 2.12029 -0.00001 0.00000 -0.00010 -0.00010 2.12019 A10 2.10597 -0.00000 0.00000 -0.00001 -0.00001 2.10596 A11 2.08872 0.00001 0.00000 0.00003 0.00003 2.08875 A12 2.08849 -0.00000 0.00000 -0.00001 -0.00001 2.08847 A13 2.08131 0.00001 0.00000 0.00002 0.00002 2.08134 A14 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A15 2.10086 -0.00001 0.00000 -0.00004 -0.00004 2.10082 A16 2.10596 -0.00000 0.00000 0.00000 0.00000 2.10597 A17 2.08874 0.00000 0.00000 0.00000 0.00000 2.08875 A18 2.08848 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A19 2.10674 0.00003 0.00000 -0.00021 -0.00021 2.10653 A20 2.10686 0.00002 0.00000 -0.00028 -0.00028 2.10658 A21 1.72076 0.00010 0.00000 0.00174 0.00174 1.72250 A22 1.74141 -0.00003 0.00000 0.00182 0.00182 1.74322 A23 2.06957 -0.00006 0.00000 0.00052 0.00051 2.07008 A24 2.82101 -0.00007 0.00000 -0.00355 -0.00355 2.81746 A25 2.45819 0.00001 0.00000 0.00043 0.00042 2.45861 A26 2.45865 0.00000 0.00000 0.00011 0.00010 2.45876 A27 2.06018 0.00009 0.00000 0.00019 0.00019 2.06037 A28 2.06035 0.00004 0.00000 0.00002 0.00002 2.06037 A29 2.16266 -0.00013 0.00000 -0.00022 -0.00022 2.16244 A30 0.71609 -0.00000 0.00000 0.00022 0.00022 0.71630 A31 0.63740 -0.00000 0.00000 0.00025 0.00025 0.63766 D1 -0.00159 -0.00000 0.00000 -0.00032 -0.00032 -0.00191 D2 3.14152 -0.00000 0.00000 -0.00021 -0.00021 3.14131 D3 3.13933 0.00000 0.00000 -0.00021 -0.00021 3.13912 D4 -0.00074 0.00000 0.00000 -0.00010 -0.00010 -0.00084 D5 -0.00221 0.00000 0.00000 0.00077 0.00077 -0.00144 D6 3.14112 0.00000 0.00000 0.00042 0.00042 3.14154 D7 3.14006 0.00000 0.00000 0.00066 0.00066 3.14072 D8 0.00021 -0.00000 0.00000 0.00031 0.00031 0.00052 D9 0.00235 -0.00000 0.00000 -0.00044 -0.00044 0.00192 D10 -3.13905 0.00000 0.00000 -0.00006 -0.00006 -3.13911 D11 -3.14076 -0.00000 0.00000 -0.00054 -0.00054 -3.14130 D12 0.00101 -0.00000 0.00000 -0.00016 -0.00016 0.00085 D13 -0.01532 0.00002 0.00000 0.01095 0.01095 -0.00437 D14 3.12626 0.00003 0.00000 0.01095 0.01095 3.13721 D15 3.12775 0.00002 0.00000 0.01105 0.01105 3.13879 D16 -0.01385 0.00003 0.00000 0.01105 0.01105 -0.00280 D17 0.00069 0.00000 0.00000 0.00074 0.00074 0.00143 D18 3.14090 -0.00000 0.00000 0.00072 0.00072 -3.14157 D19 -3.14109 0.00000 0.00000 0.00036 0.00036 -3.14073 D20 -0.00088 -0.00000 0.00000 0.00034 0.00034 -0.00054 D21 -0.00437 -0.00000 0.00000 -0.00030 -0.00030 -0.00467 D22 -3.12195 0.00000 0.00000 0.00038 0.00038 -3.12158 D23 3.13861 0.00000 0.00000 -0.00028 -0.00028 3.13833 D24 0.02102 0.00001 0.00000 0.00040 0.00040 0.02142 D25 0.00515 -0.00000 0.00000 -0.00047 -0.00047 0.00468 D26 -3.13818 0.00000 0.00000 -0.00012 -0.00012 -3.13830 D27 3.12273 -0.00001 0.00000 -0.00115 -0.00115 3.12158 D28 -0.02060 -0.00000 0.00000 -0.00080 -0.00080 -0.02140 D29 -0.01572 -0.00005 0.00000 0.00163 0.00163 -0.01409 D30 3.13315 0.00005 0.00000 -0.00334 -0.00334 3.12981 D31 1.55877 -0.00001 0.00000 -0.00098 -0.00098 1.55780 D32 -1.58305 -0.00000 0.00000 -0.00081 -0.00081 -1.58386 D33 -3.13304 -0.00005 0.00000 0.00232 0.00232 -3.13072 D34 0.01583 0.00005 0.00000 -0.00265 -0.00265 0.01318 D35 -1.55854 -0.00000 0.00000 -0.00029 -0.00029 -1.55883 D36 1.58282 0.00000 0.00000 -0.00012 -0.00012 1.58270 D37 0.42807 0.00009 0.00000 0.00492 0.00492 0.43299 D38 0.14370 -0.00006 0.00000 -0.00561 -0.00561 0.13808 D39 0.56046 0.00003 0.00000 -0.00006 -0.00005 0.56041 D40 -0.14171 0.00006 0.00000 0.00553 0.00553 -0.13618 D41 -0.42796 -0.00010 0.00000 -0.00502 -0.00502 -0.43298 D42 -0.14379 0.00006 0.00000 0.00567 0.00567 -0.13812 D43 0.14180 -0.00006 0.00000 -0.00560 -0.00560 0.13620 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.023776 0.001800 NO RMS Displacement 0.003524 0.001200 NO Predicted change in Energy=-1.679117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008460 -0.005382 0.002426 2 6 0 -0.006471 -0.002582 1.396188 3 6 0 1.175016 -0.006085 2.135551 4 6 0 2.382376 -0.010224 1.457719 5 6 0 2.415549 -0.009148 0.052438 6 6 0 1.205678 -0.009533 -0.663194 7 1 0 1.223509 -0.011804 -1.746002 8 6 0 3.687450 -0.038640 -0.653186 9 1 0 4.614798 -0.048531 -0.111540 10 1 0 3.718806 -0.048845 -1.726655 11 1 0 3.310522 -0.013010 2.015693 12 1 0 1.134156 -0.006059 3.215136 13 7 0 -1.292303 0.002195 2.109573 14 8 0 -2.321979 0.008264 1.442729 15 8 0 -1.271526 -0.000132 3.336160 16 1 0 -0.946055 -0.004816 -0.534313 17 17 0 3.972937 -2.505993 -0.810916 18 53 0 4.162690 2.749036 -0.917795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393766 0.000000 3 C 2.439433 1.393764 0.000000 4 C 2.798928 2.389651 1.384627 0.000000 5 C 2.424527 2.769817 2.424518 1.405673 0.000000 6 C 1.384629 2.389646 2.798915 2.425467 1.405673 7 H 2.138876 3.374359 3.881860 3.406876 2.157626 8 C 3.753756 4.224486 3.753723 2.481924 1.454823 9 H 4.624864 4.861222 4.108932 2.729057 2.205706 10 H 4.109029 4.861273 4.624860 3.453661 2.205726 11 H 3.881873 3.374364 2.138879 1.082958 2.157629 12 H 3.409850 2.147001 1.080358 2.155594 3.412424 13 N 2.467463 1.470478 2.467469 3.732068 4.240294 14 O 2.725257 2.316001 3.564993 4.704415 4.937345 15 O 3.564989 2.316001 2.725264 4.108484 4.937350 16 H 1.080359 2.147012 3.409856 3.879005 3.412429 17 Cl 4.771383 5.193656 4.770699 3.729001 3.066769 18 I 5.082531 5.505254 5.083287 4.052913 3.406088 6 7 8 9 10 6 C 0.000000 7 H 1.082957 0.000000 8 C 2.481963 2.695546 0.000000 9 H 3.453686 3.764791 1.073989 0.000000 10 H 2.729159 2.495646 1.073975 1.846997 0.000000 11 H 3.406878 4.301857 2.695486 2.495499 3.764724 12 H 3.878991 4.961946 4.635115 4.814919 5.577056 13 N 3.732061 4.603799 5.694949 6.311082 6.311138 14 O 4.108477 4.768532 6.364613 7.108998 6.821975 15 O 4.704408 5.661600 6.364575 6.821861 7.109000 16 H 2.155594 2.485005 4.635153 5.577072 4.815033 17 Cl 3.729860 3.828148 2.488818 2.634432 2.634528 18 I 4.051968 4.116667 2.840248 2.946324 2.946086 11 12 13 14 15 11 H 0.000000 12 H 2.485012 0.000000 13 N 4.603808 2.666466 0.000000 14 O 5.661608 3.884134 1.226764 0.000000 15 O 4.768539 2.408732 1.226766 2.165318 0.000000 16 H 4.961960 4.287849 2.666471 2.408741 3.884137 17 Cl 3.826679 5.524259 6.522500 7.143274 7.140166 18 I 4.118305 5.817533 6.816674 7.425284 7.428645 16 17 18 16 H 0.000000 17 Cl 5.525294 0.000000 18 I 5.816359 5.259540 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.126611 -0.066449 1.219781 2 6 0 -2.751465 -0.319972 -0.000001 3 6 0 -2.127242 -0.064282 -1.219652 4 6 0 -0.844205 0.456253 -1.212546 5 6 0 -0.184195 0.719743 0.000250 6 6 0 -0.843579 0.454107 1.212920 7 1 0 -0.342449 0.657486 2.151164 8 6 0 1.154249 1.289897 0.000369 9 1 0 1.658952 1.504195 -0.923105 10 1 0 1.659184 1.503368 0.923892 11 1 0 -0.343556 0.661273 -2.150690 12 1 0 -2.646439 -0.272518 -2.143907 13 7 0 -4.113928 -0.873146 -0.000133 14 8 0 -4.646696 -1.094722 1.082462 15 8 0 -4.650188 -1.085601 -1.082834 16 1 0 -2.645314 -0.276327 2.143941 17 17 0 0.536094 3.700726 0.001382 18 53 0 2.699186 -1.093415 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6003993 0.2261005 0.1792557 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1138.2379085946 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.126611 -0.066449 1.219781 2 C 2 1.9255 1.100 -2.751465 -0.319972 -0.000001 3 C 3 1.9255 1.100 -2.127242 -0.064282 -1.219652 4 C 4 1.9255 1.100 -0.844205 0.456253 -1.212546 5 C 5 1.9255 1.100 -0.184195 0.719743 0.000250 6 C 6 1.9255 1.100 -0.843579 0.454107 1.212920 7 H 7 1.4430 1.100 -0.342449 0.657486 2.151164 8 C 8 1.9255 1.100 1.154249 1.289897 0.000369 9 H 9 1.4430 1.100 1.658952 1.504195 -0.923105 10 H 10 1.4430 1.100 1.659184 1.503368 0.923892 11 H 11 1.4430 1.100 -0.343556 0.661273 -2.150690 12 H 12 1.4430 1.100 -2.646439 -0.272518 -2.143907 13 N 13 1.8300 1.100 -4.113928 -0.873146 -0.000133 14 O 14 1.7500 1.100 -4.646696 -1.094722 1.082462 15 O 15 1.7500 1.100 -4.650188 -1.085601 -1.082834 16 H 16 1.4430 1.100 -2.645314 -0.276327 2.143941 17 Cl 17 1.9735 1.100 0.536094 3.700726 0.001382 18 I 18 2.2500 1.100 2.699186 -1.093415 -0.000521 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000519 0.000074 0.000210 Ang= 0.06 deg. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+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 Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 854 211. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 822 250. Error on total polarization charges = 0.02615 SCF Done: E(RB3LYP) = -7855.51884493 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008797 0.000008599 0.000012055 2 6 0.000039136 0.000003455 -0.000023950 3 6 -0.000017592 -0.000013089 0.000005526 4 6 0.000007429 0.000007655 0.000005576 5 6 0.000051639 0.000019191 -0.000027397 6 6 -0.000001637 -0.000006973 -0.000011838 7 1 0.000000945 -0.000000128 0.000001687 8 6 -0.000246789 -0.000021089 0.000143528 9 1 0.000003592 0.000094180 -0.000021357 10 1 0.000016767 0.000092915 -0.000000316 11 1 -0.000001651 0.000004419 -0.000001768 12 1 -0.000001210 -0.000001978 0.000005116 13 7 -0.000015986 -0.000012873 0.000011888 14 8 0.000012571 -0.000005600 0.000025249 15 8 -0.000016770 0.000006213 -0.000024050 16 1 -0.000005349 0.000002348 -0.000001170 17 17 0.000103299 -0.000101942 -0.000057896 18 53 0.000080403 -0.000075303 -0.000040886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246789 RMS 0.000052327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073049 RMS 0.000022017 Search for a saddle point. Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01889 0.00201 0.00575 0.01296 0.01402 Eigenvalues --- 0.01782 0.01833 0.02039 0.02108 0.02174 Eigenvalues --- 0.02194 0.02227 0.02244 0.02254 0.02277 Eigenvalues --- 0.02538 0.07773 0.11193 0.11943 0.15572 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.18686 Eigenvalues --- 0.22002 0.22997 0.24021 0.24995 0.25000 Eigenvalues --- 0.25028 0.28608 0.31528 0.32498 0.35723 Eigenvalues --- 0.35723 0.35993 0.36004 0.36934 0.37362 Eigenvalues --- 0.42058 0.42861 0.45999 0.46235 0.47490 Eigenvalues --- 0.48758 0.91039 0.91190 Eigenvectors required to have negative eigenvalues: R15 R16 R17 D34 D29 1 0.60893 -0.49768 0.23645 -0.23492 0.23401 D30 D33 R19 R20 R18 1 -0.23366 0.23275 0.23177 -0.12873 -0.12327 RFO step: Lambda0=3.495019385D-08 Lambda=-3.05503857D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274855 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00001 0.00000 -0.00003 -0.00003 2.63381 R2 2.61657 0.00001 0.00000 0.00006 0.00006 2.61663 R3 2.04158 0.00001 0.00000 0.00000 0.00000 2.04158 R4 2.63383 -0.00001 0.00000 -0.00004 -0.00004 2.63380 R5 2.77880 0.00002 0.00000 0.00036 0.00036 2.77916 R6 2.61657 0.00001 0.00000 0.00007 0.00007 2.61663 R7 2.04158 0.00001 0.00000 0.00000 0.00000 2.04158 R8 2.65634 0.00001 0.00000 0.00002 0.00002 2.65636 R9 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R10 2.65634 0.00001 0.00000 0.00002 0.00002 2.65636 R11 2.74922 -0.00005 0.00000 -0.00039 -0.00039 2.74882 R12 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 R13 2.02955 0.00003 0.00000 -0.00011 -0.00011 2.02943 R14 2.02952 0.00003 0.00000 -0.00006 -0.00006 2.02946 R15 4.70318 0.00005 0.00000 0.00070 0.00070 4.70389 R16 5.36729 -0.00000 0.00000 0.00062 0.00062 5.36791 R17 4.97836 0.00003 0.00000 -0.00238 -0.00238 4.97597 R18 5.56775 -0.00004 0.00000 -0.00199 -0.00199 5.56576 R19 4.97854 0.00003 0.00000 -0.00200 -0.00200 4.97654 R20 5.56730 -0.00003 0.00000 -0.00159 -0.00159 5.56571 R21 2.31825 -0.00002 0.00000 -0.00011 -0.00011 2.31814 R22 2.31825 -0.00002 0.00000 -0.00011 -0.00011 2.31814 A1 2.07085 -0.00000 0.00000 -0.00002 -0.00002 2.07083 A2 2.09215 -0.00000 0.00000 0.00002 0.00002 2.09217 A3 2.12019 0.00000 0.00000 -0.00000 -0.00000 2.12018 A4 2.13138 0.00001 0.00000 0.00007 0.00007 2.13145 A5 2.07590 -0.00001 0.00000 -0.00004 -0.00004 2.07585 A6 2.07591 -0.00001 0.00000 -0.00003 -0.00003 2.07588 A7 2.07086 -0.00000 0.00000 -0.00005 -0.00005 2.07082 A8 2.09213 0.00000 0.00000 0.00005 0.00005 2.09219 A9 2.12019 0.00000 0.00000 -0.00001 -0.00001 2.12018 A10 2.10596 -0.00000 0.00000 0.00001 0.00001 2.10597 A11 2.08875 0.00000 0.00000 0.00001 0.00001 2.08876 A12 2.08847 -0.00000 0.00000 -0.00002 -0.00002 2.08846 A13 2.08134 -0.00000 0.00000 0.00000 0.00000 2.08134 A14 2.10076 0.00000 0.00000 0.00001 0.00001 2.10078 A15 2.10082 -0.00000 0.00000 -0.00002 -0.00002 2.10079 A16 2.10597 -0.00000 0.00000 -0.00001 -0.00001 2.10595 A17 2.08875 0.00000 0.00000 0.00002 0.00002 2.08877 A18 2.08847 0.00000 0.00000 -0.00001 -0.00001 2.08846 A19 2.10653 0.00004 0.00000 -0.00003 -0.00003 2.10650 A20 2.10658 0.00003 0.00000 -0.00011 -0.00011 2.10647 A21 1.72250 0.00005 0.00000 0.00306 0.00305 1.72555 A22 1.74322 0.00000 0.00000 0.00227 0.00227 1.74549 A23 2.07008 -0.00007 0.00000 0.00014 0.00014 2.07022 A24 2.81746 -0.00005 0.00000 -0.00532 -0.00532 2.81214 A25 2.45861 0.00001 0.00000 0.00064 0.00062 2.45923 A26 2.45876 0.00000 0.00000 0.00022 0.00020 2.45895 A27 2.06037 0.00001 0.00000 0.00020 0.00020 2.06058 A28 2.06037 0.00001 0.00000 0.00023 0.00023 2.06060 A29 2.16244 -0.00002 0.00000 -0.00043 -0.00043 2.16201 A30 0.71630 -0.00001 0.00000 0.00033 0.00033 0.71663 A31 0.63766 0.00000 0.00000 0.00021 0.00021 0.63787 D1 -0.00191 0.00000 0.00000 -0.00005 -0.00005 -0.00196 D2 3.14131 0.00000 0.00000 0.00014 0.00014 3.14145 D3 3.13912 0.00000 0.00000 -0.00025 -0.00025 3.13887 D4 -0.00084 0.00000 0.00000 -0.00006 -0.00006 -0.00090 D5 -0.00144 -0.00000 0.00000 0.00025 0.00025 -0.00119 D6 3.14154 0.00000 0.00000 0.00037 0.00037 -3.14127 D7 3.14072 -0.00000 0.00000 0.00046 0.00046 3.14118 D8 0.00052 -0.00000 0.00000 0.00058 0.00058 0.00109 D9 0.00192 0.00000 0.00000 -0.00011 -0.00011 0.00181 D10 -3.13911 -0.00000 0.00000 -0.00017 -0.00017 -3.13929 D11 -3.14130 0.00000 0.00000 -0.00030 -0.00030 3.14158 D12 0.00085 -0.00000 0.00000 -0.00036 -0.00036 0.00049 D13 -0.00437 0.00000 0.00000 0.00698 0.00698 0.00261 D14 3.13721 0.00001 0.00000 0.00710 0.00710 -3.13887 D15 3.13879 0.00000 0.00000 0.00717 0.00717 -3.13722 D16 -0.00280 0.00001 0.00000 0.00729 0.00729 0.00449 D17 0.00143 -0.00000 0.00000 0.00007 0.00007 0.00150 D18 -3.14157 -0.00001 0.00000 0.00035 0.00035 -3.14122 D19 -3.14073 -0.00000 0.00000 0.00013 0.00013 -3.14060 D20 -0.00054 -0.00000 0.00000 0.00041 0.00041 -0.00013 D21 -0.00467 0.00000 0.00000 0.00013 0.00013 -0.00454 D22 -3.12158 -0.00000 0.00000 0.00059 0.00059 -3.12098 D23 3.13833 0.00000 0.00000 -0.00015 -0.00015 3.13818 D24 0.02142 -0.00000 0.00000 0.00031 0.00031 0.02173 D25 0.00468 0.00000 0.00000 -0.00030 -0.00030 0.00438 D26 -3.13830 -0.00000 0.00000 -0.00042 -0.00042 -3.13872 D27 3.12158 0.00001 0.00000 -0.00075 -0.00075 3.12083 D28 -0.02140 0.00000 0.00000 -0.00087 -0.00087 -0.02227 D29 -0.01409 -0.00002 0.00000 -0.00064 -0.00064 -0.01473 D30 3.12981 0.00002 0.00000 -0.00047 -0.00047 3.12934 D31 1.55780 0.00000 0.00000 -0.00066 -0.00066 1.55714 D32 -1.58386 0.00000 0.00000 -0.00044 -0.00044 -1.58430 D33 -3.13072 -0.00002 0.00000 -0.00017 -0.00017 -3.13089 D34 0.01318 0.00002 0.00000 -0.00001 -0.00001 0.01318 D35 -1.55883 -0.00000 0.00000 -0.00020 -0.00020 -1.55903 D36 1.58270 0.00000 0.00000 0.00002 0.00002 1.58272 D37 0.43299 0.00007 0.00000 0.00779 0.00779 0.44078 D38 0.13808 -0.00004 0.00000 -0.00805 -0.00805 0.13004 D39 0.56041 0.00003 0.00000 -0.00026 -0.00026 0.56015 D40 -0.13618 0.00004 0.00000 0.00794 0.00794 -0.12824 D41 -0.43298 -0.00007 0.00000 -0.00789 -0.00789 -0.44087 D42 -0.13812 0.00004 0.00000 0.00813 0.00813 -0.12999 D43 0.13620 -0.00004 0.00000 -0.00802 -0.00802 0.12818 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014948 0.001800 NO RMS Displacement 0.002749 0.001200 NO Predicted change in Energy=-1.510112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009069 -0.004628 0.002758 2 6 0 -0.007026 -0.002525 1.396505 3 6 0 1.174421 -0.006431 2.135891 4 6 0 2.381801 -0.010398 1.458023 5 6 0 2.414964 -0.008674 0.052730 6 6 0 1.205082 -0.008420 -0.662901 7 1 0 1.222921 -0.009798 -1.745711 8 6 0 3.686649 -0.038726 -0.652832 9 1 0 4.613944 -0.048944 -0.111221 10 1 0 3.717849 -0.048869 -1.726273 11 1 0 3.309959 -0.013817 2.015970 12 1 0 1.133588 -0.006782 3.215479 13 7 0 -1.293029 0.001682 2.109980 14 8 0 -2.322811 0.000354 1.443383 15 8 0 -1.272515 0.006436 3.336505 16 1 0 -0.946672 -0.004002 -0.533968 17 17 0 3.977803 -2.505569 -0.814011 18 53 0 4.168835 2.747822 -0.920295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393750 0.000000 3 C 2.439449 1.393745 0.000000 4 C 2.798944 2.389633 1.384662 0.000000 5 C 2.424552 2.769803 2.424564 1.405684 0.000000 6 C 1.384659 2.389644 2.798961 2.425488 1.405683 7 H 2.138918 3.374366 3.881907 3.406892 2.157629 8 C 3.753571 4.224255 3.753573 2.481761 1.454615 9 H 4.624630 4.860942 4.108727 2.728822 2.205451 10 H 4.108701 4.860925 4.624623 3.453439 2.205443 11 H 3.881888 3.374353 2.138915 1.082956 2.157626 12 H 3.409874 2.147017 1.080359 2.155621 3.412463 13 N 2.467586 1.470669 2.467599 3.732234 4.240471 14 O 2.725588 2.316261 3.565143 4.704647 4.937663 15 O 3.565149 2.316278 2.725644 4.108894 4.937703 16 H 1.080359 2.147013 3.409867 3.879021 3.412454 17 Cl 4.776711 5.199084 4.775622 3.732993 3.070536 18 I 5.087522 5.510879 5.088486 4.056804 3.408974 6 7 8 9 10 6 C 0.000000 7 H 1.082958 0.000000 8 C 2.481772 2.695400 0.000000 9 H 3.453452 3.764589 1.073929 0.000000 10 H 2.728808 2.495310 1.073943 1.846993 0.000000 11 H 3.406888 4.301859 2.695370 2.495306 3.764570 12 H 3.879039 4.961995 4.634973 4.814726 5.576835 13 N 3.732229 4.603965 5.694906 6.310992 6.310966 14 O 4.108837 4.768924 6.364688 7.108994 6.821929 15 O 4.704674 5.661836 6.364759 6.822044 7.109045 16 H 2.155619 2.485053 4.634976 5.576844 4.814703 17 Cl 3.734510 3.832273 2.489189 2.633172 2.633472 18 I 4.055484 4.118761 2.840578 2.945271 2.945245 11 12 13 14 15 11 H 0.000000 12 H 2.485048 0.000000 13 N 4.603974 2.666583 0.000000 14 O 5.661815 3.884207 1.226705 0.000000 15 O 4.768993 2.409181 1.226705 2.164964 0.000000 16 H 4.961975 4.287872 2.666545 2.409086 3.884179 17 Cl 3.829312 5.529040 6.528223 7.146552 7.148622 18 I 4.121404 5.822816 6.823182 7.434852 7.432619 16 17 18 16 H 0.000000 17 Cl 5.530526 0.000000 18 I 5.821529 5.257937 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.129640 -0.066262 1.219733 2 6 0 -2.754728 -0.319305 -0.000010 3 6 0 -2.130281 -0.064529 -1.219715 4 6 0 -0.846698 0.454753 -1.212692 5 6 0 -0.186415 0.717794 0.000067 6 6 0 -0.845994 0.452856 1.212795 7 1 0 -0.344499 0.655535 2.150996 8 6 0 1.152111 1.287226 0.000111 9 1 0 1.656996 1.500827 -0.923354 10 1 0 1.656966 1.500698 0.923639 11 1 0 -0.345936 0.659374 -2.150861 12 1 0 -2.649630 -0.272508 -2.143943 13 7 0 -4.118060 -0.870843 -0.000027 14 8 0 -4.654144 -1.084524 1.082451 15 8 0 -4.651880 -1.090126 -1.082504 16 1 0 -2.648663 -0.275200 2.143928 17 17 0 0.542386 3.700584 -0.000149 18 53 0 2.701484 -1.093599 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006975 0.2256762 0.1790140 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1137.8235332225 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.129640 -0.066262 1.219733 2 C 2 1.9255 1.100 -2.754728 -0.319305 -0.000010 3 C 3 1.9255 1.100 -2.130281 -0.064529 -1.219715 4 C 4 1.9255 1.100 -0.846698 0.454753 -1.212692 5 C 5 1.9255 1.100 -0.186415 0.717794 0.000067 6 C 6 1.9255 1.100 -0.845994 0.452856 1.212795 7 H 7 1.4430 1.100 -0.344499 0.655535 2.150996 8 C 8 1.9255 1.100 1.152111 1.287226 0.000111 9 H 9 1.4430 1.100 1.656996 1.500827 -0.923354 10 H 10 1.4430 1.100 1.656966 1.500698 0.923639 11 H 11 1.4430 1.100 -0.345936 0.659374 -2.150861 12 H 12 1.4430 1.100 -2.649630 -0.272508 -2.143943 13 N 13 1.8300 1.100 -4.118060 -0.870843 -0.000027 14 O 14 1.7500 1.100 -4.654144 -1.084524 1.082451 15 O 15 1.7500 1.100 -4.651880 -1.090126 -1.082504 16 H 16 1.4430 1.100 -2.648663 -0.275200 2.143928 17 Cl 17 1.9735 1.100 0.542386 3.700584 -0.000149 18 I 18 2.2500 1.100 2.701484 -1.093599 0.000019 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000325 0.000046 0.000247 Ang= 0.05 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 818 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1055 377. Error on total polarization charges = 0.02618 SCF Done: E(RB3LYP) = -7855.51884673 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013162 -0.000015465 0.000003380 2 6 -0.000004763 -0.000014113 0.000000037 3 6 -0.000008127 0.000026177 0.000007646 4 6 -0.000005287 -0.000006182 0.000016419 5 6 0.000021759 -0.000027331 -0.000010004 6 6 -0.000015662 0.000008594 -0.000003483 7 1 -0.000002273 -0.000012749 0.000002449 8 6 -0.000115491 0.000018077 0.000060829 9 1 0.000020935 0.000098140 -0.000019838 10 1 0.000028901 0.000100681 -0.000000494 11 1 -0.000002132 0.000005598 0.000000695 12 1 -0.000005500 -0.000006631 0.000006773 13 7 -0.000086257 0.000010746 0.000046507 14 8 0.000023524 0.000000293 -0.000121286 15 8 0.000121129 -0.000011788 0.000040800 16 1 -0.000007178 0.000011263 0.000001367 17 17 0.000019820 -0.000137502 -0.000016709 18 53 0.000029764 -0.000047809 -0.000015088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137502 RMS 0.000044553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181611 RMS 0.000028917 Search for a saddle point. Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01885 0.00194 0.00473 0.01284 0.01388 Eigenvalues --- 0.01781 0.01832 0.02039 0.02104 0.02169 Eigenvalues --- 0.02193 0.02222 0.02226 0.02245 0.02276 Eigenvalues --- 0.02387 0.07762 0.11185 0.11891 0.15569 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.18675 Eigenvalues --- 0.22002 0.22997 0.24020 0.24995 0.25000 Eigenvalues --- 0.25028 0.29026 0.31525 0.32489 0.35723 Eigenvalues --- 0.35723 0.35993 0.36005 0.37005 0.37367 Eigenvalues --- 0.42078 0.42861 0.45999 0.46238 0.47490 Eigenvalues --- 0.48760 0.91050 0.91191 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D33 D34 1 0.61908 -0.48693 -0.23622 0.23578 -0.23532 D29 R17 R19 R20 R18 1 0.23488 0.22820 0.22442 -0.12366 -0.12075 RFO step: Lambda0=1.964422093D-07 Lambda=-8.82126066D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084788 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 -0.00002 0.00000 -0.00004 -0.00004 2.63376 R2 2.61663 -0.00001 0.00000 -0.00001 -0.00001 2.61662 R3 2.04158 0.00001 0.00000 0.00001 0.00001 2.04160 R4 2.63380 -0.00002 0.00000 -0.00004 -0.00004 2.63375 R5 2.77916 -0.00007 0.00000 -0.00004 -0.00004 2.77912 R6 2.61663 -0.00001 0.00000 -0.00001 -0.00001 2.61662 R7 2.04158 0.00001 0.00000 0.00002 0.00002 2.04160 R8 2.65636 0.00002 0.00000 0.00002 0.00002 2.65638 R9 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R10 2.65636 0.00002 0.00000 0.00003 0.00003 2.65639 R11 2.74882 -0.00002 0.00000 -0.00016 -0.00016 2.74866 R12 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 R13 2.02943 0.00001 0.00000 -0.00001 -0.00001 2.02943 R14 2.02946 0.00000 0.00000 -0.00000 -0.00000 2.02945 R15 4.70389 0.00003 0.00000 -0.00143 -0.00143 4.70246 R16 5.36791 0.00002 0.00000 0.00329 0.00329 5.37121 R17 4.97597 0.00006 0.00000 0.00077 0.00077 4.97674 R18 5.56576 -0.00003 0.00000 -0.00070 -0.00070 5.56506 R19 4.97654 0.00005 0.00000 0.00071 0.00071 4.97725 R20 5.56571 -0.00003 0.00000 -0.00053 -0.00053 5.56517 R21 2.31814 0.00005 0.00000 0.00001 0.00001 2.31815 R22 2.31814 0.00004 0.00000 -0.00000 -0.00000 2.31814 A1 2.07083 -0.00002 0.00000 -0.00007 -0.00007 2.07076 A2 2.09217 0.00000 0.00000 0.00001 0.00001 2.09219 A3 2.12018 0.00001 0.00000 0.00006 0.00006 2.12024 A4 2.13145 0.00004 0.00000 0.00014 0.00014 2.13159 A5 2.07585 -0.00001 0.00000 -0.00005 -0.00005 2.07581 A6 2.07588 -0.00002 0.00000 -0.00009 -0.00009 2.07579 A7 2.07082 -0.00001 0.00000 -0.00006 -0.00006 2.07075 A8 2.09219 0.00000 0.00000 0.00001 0.00001 2.09220 A9 2.12018 0.00001 0.00000 0.00005 0.00005 2.12023 A10 2.10597 -0.00001 0.00000 -0.00003 -0.00003 2.10594 A11 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A12 2.08846 0.00001 0.00000 0.00002 0.00002 2.08848 A13 2.08134 0.00000 0.00000 0.00005 0.00005 2.08139 A14 2.10078 -0.00000 0.00000 -0.00002 -0.00002 2.10075 A15 2.10079 -0.00000 0.00000 -0.00003 -0.00003 2.10077 A16 2.10595 -0.00000 0.00000 -0.00002 -0.00002 2.10593 A17 2.08877 -0.00000 0.00000 0.00001 0.00001 2.08878 A18 2.08846 0.00000 0.00000 0.00002 0.00002 2.08848 A19 2.10650 0.00002 0.00000 0.00005 0.00005 2.10655 A20 2.10647 0.00002 0.00000 0.00004 0.00004 2.10651 A21 1.72555 -0.00001 0.00000 0.00092 0.00092 1.72647 A22 1.74549 0.00003 0.00000 0.00068 0.00068 1.74617 A23 2.07022 -0.00004 0.00000 -0.00010 -0.00010 2.07011 A24 2.81214 -0.00002 0.00000 -0.00160 -0.00160 2.81055 A25 2.45923 0.00001 0.00000 0.00027 0.00027 2.45950 A26 2.45895 0.00001 0.00000 0.00021 0.00021 2.45916 A27 2.06058 -0.00008 0.00000 -0.00021 -0.00021 2.06037 A28 2.06060 -0.00010 0.00000 -0.00027 -0.00027 2.06033 A29 2.16201 0.00018 0.00000 0.00048 0.00048 2.16248 A30 0.71663 -0.00001 0.00000 -0.00014 -0.00014 0.71649 A31 0.63787 -0.00000 0.00000 0.00005 0.00005 0.63792 D1 -0.00196 0.00000 0.00000 0.00002 0.00002 -0.00194 D2 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D3 3.13887 0.00001 0.00000 0.00018 0.00018 3.13906 D4 -0.00090 0.00000 0.00000 0.00014 0.00014 -0.00077 D5 -0.00119 -0.00000 0.00000 -0.00005 -0.00005 -0.00124 D6 -3.14127 -0.00000 0.00000 -0.00008 -0.00008 -3.14136 D7 3.14118 -0.00001 0.00000 -0.00021 -0.00021 3.14096 D8 0.00109 -0.00001 0.00000 -0.00025 -0.00025 0.00085 D9 0.00181 -0.00000 0.00000 -0.00007 -0.00007 0.00174 D10 -3.13929 0.00000 0.00000 0.00004 0.00004 -3.13925 D11 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D12 0.00049 0.00000 0.00000 0.00009 0.00009 0.00057 D13 0.00261 -0.00000 0.00000 -0.00172 -0.00172 0.00089 D14 -3.13887 -0.00001 0.00000 -0.00171 -0.00171 -3.14058 D15 -3.13722 -0.00000 0.00000 -0.00176 -0.00176 -3.13899 D16 0.00449 -0.00001 0.00000 -0.00176 -0.00176 0.00273 D17 0.00150 0.00000 0.00000 0.00013 0.00013 0.00163 D18 -3.14122 -0.00000 0.00000 -0.00012 -0.00012 -3.14134 D19 -3.14060 0.00000 0.00000 0.00003 0.00003 -3.14057 D20 -0.00013 -0.00001 0.00000 -0.00022 -0.00022 -0.00035 D21 -0.00454 -0.00000 0.00000 -0.00016 -0.00016 -0.00470 D22 -3.12098 -0.00001 0.00000 -0.00023 -0.00023 -3.12121 D23 3.13818 0.00000 0.00000 0.00009 0.00009 3.13827 D24 0.02173 -0.00000 0.00000 0.00003 0.00003 0.02176 D25 0.00438 0.00000 0.00000 0.00012 0.00012 0.00450 D26 -3.13872 0.00000 0.00000 0.00015 0.00015 -3.13857 D27 3.12083 0.00001 0.00000 0.00018 0.00018 3.12101 D28 -0.02227 0.00001 0.00000 0.00022 0.00022 -0.02206 D29 -0.01473 -0.00000 0.00000 -0.00162 -0.00162 -0.01635 D30 3.12934 0.00002 0.00000 0.00199 0.00199 3.13134 D31 1.55714 0.00001 0.00000 0.00020 0.00020 1.55734 D32 -1.58430 0.00001 0.00000 0.00023 0.00023 -1.58407 D33 -3.13089 -0.00001 0.00000 -0.00169 -0.00169 -3.13258 D34 0.01318 0.00001 0.00000 0.00193 0.00193 0.01511 D35 -1.55903 0.00000 0.00000 0.00014 0.00014 -1.55889 D36 1.58272 0.00000 0.00000 0.00017 0.00017 1.58288 D37 0.44078 0.00003 0.00000 0.00263 0.00263 0.44341 D38 0.13004 -0.00001 0.00000 -0.00243 -0.00243 0.12760 D39 0.56015 0.00002 0.00000 -0.00026 -0.00026 0.55989 D40 -0.12824 0.00001 0.00000 0.00240 0.00240 -0.12585 D41 -0.44087 -0.00003 0.00000 -0.00264 -0.00264 -0.44351 D42 -0.12999 0.00001 0.00000 0.00244 0.00244 -0.12755 D43 0.12818 -0.00001 0.00000 -0.00240 -0.00240 0.12578 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003994 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-3.428412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009322 -0.005039 0.002846 2 6 0 -0.007185 -0.002590 1.396570 3 6 0 1.174191 -0.006410 2.136028 4 6 0 2.381571 -0.010727 1.458170 5 6 0 2.414703 -0.009273 0.052866 6 6 0 1.204827 -0.009127 -0.662807 7 1 0 1.222674 -0.010854 -1.745613 8 6 0 3.686314 -0.039407 -0.652649 9 1 0 4.613661 -0.047984 -0.111105 10 1 0 3.717590 -0.047915 -1.726100 11 1 0 3.309729 -0.013977 2.016117 12 1 0 1.133292 -0.006522 3.215621 13 7 0 -1.293155 0.001966 2.110060 14 8 0 -2.322814 0.002467 1.443258 15 8 0 -1.272292 0.005169 3.336584 16 1 0 -0.946960 -0.004295 -0.533834 17 17 0 3.979219 -2.505212 -0.814842 18 53 0 4.170650 2.748442 -0.921159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393727 0.000000 3 C 2.439502 1.393723 0.000000 4 C 2.798995 2.389564 1.384658 0.000000 5 C 2.424545 2.769680 2.424550 1.405695 0.000000 6 C 1.384654 2.389570 2.799004 2.425546 1.405699 7 H 2.138915 3.374305 3.881947 3.406945 2.157652 8 C 3.753476 4.224049 3.753474 2.481679 1.454529 9 H 4.624587 4.860798 4.108684 2.728779 2.205402 10 H 4.108646 4.860769 4.624569 3.453391 2.205387 11 H 3.881938 3.374298 2.138915 1.082955 2.157648 12 H 3.409911 2.147010 1.080367 2.155656 3.412483 13 N 2.467515 1.470649 2.467497 3.732123 4.240329 14 O 2.725268 2.316105 3.564976 4.704427 4.937347 15 O 3.564969 2.316077 2.725206 4.108455 4.937301 16 H 1.080366 2.147006 3.409904 3.879077 3.412480 17 Cl 4.777859 5.200468 4.777010 3.733834 3.070886 18 I 5.089952 5.513107 5.090616 4.058944 3.411314 6 7 8 9 10 6 C 0.000000 7 H 1.082955 0.000000 8 C 2.481693 2.695349 0.000000 9 H 3.453409 3.764543 1.073926 0.000000 10 H 2.728751 2.495268 1.073941 1.846931 0.000000 11 H 3.406944 4.301909 2.695324 2.495289 3.764530 12 H 3.879088 4.962041 4.634923 4.814747 5.576820 13 N 3.732134 4.603888 5.694681 6.310828 6.310799 14 O 4.108514 4.768602 6.364291 7.108676 6.821573 15 O 4.704407 5.661611 6.364254 6.821570 7.108622 16 H 2.155654 2.485109 4.634930 5.576837 4.814710 17 Cl 3.735078 3.832322 2.488432 2.633578 2.633847 18 I 4.057961 4.121165 2.842320 2.944902 2.944963 11 12 13 14 15 11 H 0.000000 12 H 2.485104 0.000000 13 N 4.603871 2.666455 0.000000 14 O 5.661623 3.884072 1.226712 0.000000 15 O 4.768534 2.408651 1.226705 2.165245 0.000000 16 H 4.962030 4.287874 2.666471 2.408716 3.884078 17 Cl 3.829986 5.530586 6.529849 7.148642 7.149455 18 I 4.123073 5.824802 6.825291 7.436123 7.435021 16 17 18 16 H 0.000000 17 Cl 5.531798 0.000000 18 I 5.823875 5.258216 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.130937 -0.066045 1.219798 2 6 0 -2.755807 -0.319310 0.000015 3 6 0 -2.131396 -0.064635 -1.219704 4 6 0 -0.847927 0.454918 -1.212661 5 6 0 -0.187767 0.718135 0.000139 6 6 0 -0.847385 0.453295 1.212884 7 1 0 -0.346015 0.656250 2.151090 8 6 0 1.150670 1.287557 0.000208 9 1 0 1.656256 1.499674 -0.923212 10 1 0 1.656201 1.499489 0.923719 11 1 0 -0.347084 0.659392 -2.150818 12 1 0 -2.650712 -0.272808 -2.143916 13 7 0 -4.119012 -0.871109 -0.000062 14 8 0 -4.654242 -1.086424 1.082523 15 8 0 -4.653123 -1.088782 -1.082720 16 1 0 -2.649982 -0.275121 2.143957 17 17 0 0.543306 3.700730 0.000057 18 53 0 2.702650 -1.093648 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006202 0.2255385 0.1789222 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1137.6198994490 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.130937 -0.066045 1.219798 2 C 2 1.9255 1.100 -2.755807 -0.319310 0.000015 3 C 3 1.9255 1.100 -2.131396 -0.064635 -1.219704 4 C 4 1.9255 1.100 -0.847927 0.454918 -1.212661 5 C 5 1.9255 1.100 -0.187767 0.718135 0.000139 6 C 6 1.9255 1.100 -0.847385 0.453295 1.212884 7 H 7 1.4430 1.100 -0.346015 0.656250 2.151090 8 C 8 1.9255 1.100 1.150670 1.287557 0.000208 9 H 9 1.4430 1.100 1.656256 1.499674 -0.923212 10 H 10 1.4430 1.100 1.656201 1.499489 0.923719 11 H 11 1.4430 1.100 -0.347084 0.659392 -2.150818 12 H 12 1.4430 1.100 -2.650712 -0.272808 -2.143916 13 N 13 1.8300 1.100 -4.119012 -0.871109 -0.000062 14 O 14 1.7500 1.100 -4.654242 -1.086424 1.082523 15 O 15 1.7500 1.100 -4.653123 -1.088782 -1.082720 16 H 16 1.4430 1.100 -2.649982 -0.275121 2.143957 17 Cl 17 1.9735 1.100 0.543306 3.700730 0.000057 18 I 18 2.2500 1.100 2.702650 -1.093648 -0.000073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000006 -0.000012 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.24D-15 for 424 50. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1118 94. Error on total polarization charges = 0.02619 SCF Done: E(RB3LYP) = -7855.51884728 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000824 -0.000002364 -0.000005782 2 6 -0.000004344 -0.000010942 -0.000001882 3 6 0.000010734 0.000004533 0.000002782 4 6 -0.000002046 0.000014231 0.000013129 5 6 0.000020184 -0.000023256 -0.000011575 6 6 -0.000007803 0.000005616 -0.000004077 7 1 0.000001051 -0.000008463 0.000001093 8 6 -0.000066876 -0.000065363 0.000032328 9 1 0.000018615 0.000056219 -0.000013123 10 1 0.000023061 0.000059602 -0.000001852 11 1 -0.000000152 0.000001620 -0.000001791 12 1 -0.000002226 -0.000004212 -0.000003455 13 7 -0.000004084 0.000012764 -0.000001718 14 8 0.000000813 -0.000003115 -0.000004079 15 8 -0.000000384 -0.000009416 0.000009412 16 1 0.000000884 0.000004565 0.000002912 17 17 -0.000000512 -0.000043627 -0.000004817 18 53 0.000013910 0.000011607 -0.000007503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066876 RMS 0.000020319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035195 RMS 0.000008627 Search for a saddle point. Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 19 20 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 --- -0.02077 0.00192 0.00537 0.01274 0.01375 Eigenvalues --- 0.01773 0.01830 0.01846 0.02039 0.02106 Eigenvalues --- 0.02176 0.02193 0.02225 0.02245 0.02274 Eigenvalues --- 0.02307 0.07758 0.11179 0.11842 0.15568 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.18669 Eigenvalues --- 0.22002 0.22998 0.24021 0.24995 0.25000 Eigenvalues --- 0.25030 0.29463 0.31523 0.32486 0.35723 Eigenvalues --- 0.35723 0.35993 0.36005 0.37115 0.37378 Eigenvalues --- 0.42100 0.42861 0.45999 0.46243 0.47490 Eigenvalues --- 0.48763 0.91062 0.91191 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D33 D34 1 0.61655 -0.49676 -0.24637 0.24463 -0.24404 D29 R17 R19 R20 R18 1 0.24230 0.21461 0.21154 -0.10879 -0.10608 RFO step: Lambda0=2.294312506D-08 Lambda=-3.60669740D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067328 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 0.00000 0.00000 -0.00002 -0.00002 2.63375 R2 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R3 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R4 2.63375 0.00001 0.00000 -0.00000 -0.00000 2.63375 R5 2.77912 0.00000 0.00000 0.00004 0.00004 2.77917 R6 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R7 2.04160 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R8 2.65638 0.00001 0.00000 0.00004 0.00004 2.65642 R9 2.04649 -0.00000 0.00000 -0.00001 -0.00001 2.04648 R10 2.65639 0.00001 0.00000 0.00004 0.00004 2.65642 R11 2.74866 -0.00001 0.00000 -0.00016 -0.00016 2.74850 R12 2.04649 -0.00000 0.00000 -0.00001 -0.00001 2.04648 R13 2.02943 0.00001 0.00000 0.00002 0.00002 2.02945 R14 2.02945 0.00000 0.00000 0.00001 0.00001 2.02947 R15 4.70246 -0.00001 0.00000 0.00162 0.00162 4.70407 R16 5.37121 0.00004 0.00000 0.00108 0.00108 5.37229 R17 4.97674 0.00003 0.00000 0.00247 0.00247 4.97921 R18 5.56506 -0.00001 0.00000 -0.00093 -0.00093 5.56413 R19 4.97725 0.00002 0.00000 0.00230 0.00230 4.97955 R20 5.56517 -0.00001 0.00000 -0.00084 -0.00084 5.56434 R21 2.31815 0.00000 0.00000 -0.00001 -0.00001 2.31814 R22 2.31814 0.00001 0.00000 0.00000 0.00000 2.31814 A1 2.07076 0.00000 0.00000 -0.00003 -0.00003 2.07073 A2 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A3 2.12024 0.00000 0.00000 0.00003 0.00003 2.12027 A4 2.13159 -0.00000 0.00000 0.00007 0.00007 2.13165 A5 2.07581 -0.00000 0.00000 -0.00006 -0.00006 2.07575 A6 2.07579 0.00000 0.00000 -0.00000 -0.00000 2.07578 A7 2.07075 0.00000 0.00000 -0.00003 -0.00003 2.07073 A8 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A9 2.12023 0.00000 0.00000 0.00003 0.00003 2.12026 A10 2.10594 -0.00000 0.00000 -0.00001 -0.00001 2.10592 A11 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A12 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A13 2.08139 -0.00000 0.00000 0.00002 0.00002 2.08141 A14 2.10075 0.00000 0.00000 0.00000 0.00000 2.10076 A15 2.10077 -0.00000 0.00000 -0.00001 -0.00001 2.10076 A16 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10592 A17 2.08878 0.00000 0.00000 0.00001 0.00001 2.08879 A18 2.08848 -0.00000 0.00000 0.00000 0.00000 2.08848 A19 2.10655 0.00001 0.00000 0.00004 0.00004 2.10660 A20 2.10651 0.00001 0.00000 0.00005 0.00005 2.10656 A21 1.72647 -0.00001 0.00000 0.00026 0.00026 1.72674 A22 1.74617 0.00002 0.00000 0.00070 0.00070 1.74687 A23 2.07011 -0.00002 0.00000 -0.00011 -0.00011 2.07001 A24 2.81055 -0.00001 0.00000 -0.00097 -0.00097 2.80958 A25 2.45950 0.00000 0.00000 0.00024 0.00024 2.45974 A26 2.45916 0.00001 0.00000 0.00029 0.00029 2.45945 A27 2.06037 -0.00001 0.00000 -0.00014 -0.00014 2.06023 A28 2.06033 0.00000 0.00000 -0.00005 -0.00005 2.06028 A29 2.16248 0.00000 0.00000 0.00019 0.00019 2.16268 A30 0.71649 -0.00001 0.00000 -0.00038 -0.00038 0.71612 A31 0.63792 -0.00000 0.00000 0.00009 0.00009 0.63801 D1 -0.00194 0.00000 0.00000 0.00011 0.00011 -0.00183 D2 3.14143 -0.00000 0.00000 -0.00001 -0.00001 3.14142 D3 3.13906 0.00000 0.00000 0.00016 0.00016 3.13922 D4 -0.00077 0.00000 0.00000 0.00004 0.00004 -0.00073 D5 -0.00124 -0.00000 0.00000 -0.00024 -0.00024 -0.00148 D6 -3.14136 -0.00000 0.00000 -0.00024 -0.00024 3.14158 D7 3.14096 -0.00000 0.00000 -0.00029 -0.00029 3.14067 D8 0.00085 -0.00000 0.00000 -0.00030 -0.00030 0.00055 D9 0.00174 0.00000 0.00000 0.00008 0.00008 0.00182 D10 -3.13925 0.00000 0.00000 0.00005 0.00005 -3.13920 D11 3.14156 0.00000 0.00000 0.00021 0.00021 -3.14142 D12 0.00057 0.00000 0.00000 0.00017 0.00017 0.00074 D13 0.00089 0.00000 0.00000 -0.00156 -0.00156 -0.00067 D14 -3.14058 -0.00001 0.00000 -0.00163 -0.00163 3.14098 D15 -3.13899 0.00000 0.00000 -0.00168 -0.00168 -3.14066 D16 0.00273 -0.00001 0.00000 -0.00175 -0.00175 0.00098 D17 0.00163 -0.00000 0.00000 -0.00015 -0.00015 0.00148 D18 -3.14134 -0.00000 0.00000 -0.00019 -0.00019 -3.14153 D19 -3.14057 -0.00000 0.00000 -0.00012 -0.00012 -3.14069 D20 -0.00035 -0.00000 0.00000 -0.00016 -0.00016 -0.00051 D21 -0.00470 0.00000 0.00000 0.00003 0.00003 -0.00467 D22 -3.12121 -0.00000 0.00000 -0.00026 -0.00026 -3.12147 D23 3.13827 0.00000 0.00000 0.00007 0.00007 3.13833 D24 0.02176 -0.00000 0.00000 -0.00022 -0.00022 0.02153 D25 0.00450 0.00000 0.00000 0.00017 0.00017 0.00467 D26 -3.13857 0.00000 0.00000 0.00018 0.00018 -3.13839 D27 3.12101 0.00001 0.00000 0.00046 0.00046 3.12147 D28 -0.02206 0.00001 0.00000 0.00047 0.00047 -0.02159 D29 -0.01635 -0.00001 0.00000 -0.00028 -0.00028 -0.01663 D30 3.13134 0.00002 0.00000 0.00116 0.00116 3.13250 D31 1.55734 0.00001 0.00000 0.00049 0.00049 1.55784 D32 -1.58407 0.00001 0.00000 0.00047 0.00047 -1.58360 D33 -3.13258 -0.00002 0.00000 -0.00057 -0.00057 -3.13315 D34 0.01511 0.00002 0.00000 0.00087 0.00087 0.01597 D35 -1.55889 0.00000 0.00000 0.00020 0.00020 -1.55869 D36 1.58288 0.00000 0.00000 0.00018 0.00018 1.58306 D37 0.44341 0.00001 0.00000 0.00164 0.00164 0.44505 D38 0.12760 0.00000 0.00000 -0.00155 -0.00155 0.12605 D39 0.55989 0.00001 0.00000 -0.00010 -0.00010 0.55979 D40 -0.12585 -0.00000 0.00000 0.00152 0.00152 -0.12432 D41 -0.44351 -0.00001 0.00000 -0.00162 -0.00162 -0.44513 D42 -0.12755 -0.00000 0.00000 0.00155 0.00155 -0.12600 D43 0.12578 0.00000 0.00000 -0.00151 -0.00151 0.12427 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003589 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.688647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009463 -0.005361 0.002931 2 6 0 -0.007270 -0.002674 1.396645 3 6 0 1.174085 -0.006371 2.136133 4 6 0 2.381463 -0.010706 1.458274 5 6 0 2.414571 -0.009571 0.052948 6 6 0 1.204678 -0.009698 -0.662734 7 1 0 1.222524 -0.011841 -1.745537 8 6 0 3.686107 -0.039389 -0.652544 9 1 0 4.613507 -0.047233 -0.111053 10 1 0 3.717446 -0.047070 -1.726006 11 1 0 3.309627 -0.013682 2.016205 12 1 0 1.133157 -0.006347 3.215720 13 7 0 -1.293275 0.002164 2.110117 14 8 0 -2.322815 0.004367 1.443146 15 8 0 -1.272380 0.003810 3.336644 16 1 0 -0.947123 -0.004554 -0.533710 17 17 0 3.980024 -2.505882 -0.815590 18 53 0 4.171833 2.748752 -0.921577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393718 0.000000 3 C 2.439537 1.393721 0.000000 4 C 2.799032 2.389542 1.384656 0.000000 5 C 2.424554 2.769637 2.424557 1.405717 0.000000 6 C 1.384654 2.389542 2.799037 2.425593 1.405718 7 H 2.138919 3.374283 3.881977 3.406985 2.157668 8 C 3.753404 4.223927 3.753407 2.481627 1.454445 9 H 4.624564 4.860733 4.108666 2.728763 2.205364 10 H 4.108627 4.860703 4.624550 3.453378 2.205349 11 H 3.881971 3.374283 2.138919 1.082952 2.157666 12 H 3.409926 2.147003 1.080362 2.155668 3.412501 13 N 2.467481 1.470671 2.467512 3.732126 4.240308 14 O 2.725053 2.316022 3.564920 4.704326 4.937173 15 O 3.564924 2.316061 2.725164 4.108412 4.937251 16 H 1.080366 2.146997 3.409925 3.879114 3.412504 17 Cl 4.778974 5.201783 4.778443 3.735205 3.071900 18 I 5.091472 5.514472 5.091836 4.060015 3.412625 6 7 8 9 10 6 C 0.000000 7 H 1.082952 0.000000 8 C 2.481628 2.695298 0.000000 9 H 3.453386 3.764512 1.073938 0.000000 10 H 2.728726 2.495247 1.073947 1.846889 0.000000 11 H 3.406984 4.301942 2.695296 2.495287 3.764516 12 H 3.879115 4.962065 4.634880 4.814762 5.576815 13 N 3.732106 4.603858 5.694582 6.310793 6.310752 14 O 4.108301 4.768374 6.364038 7.108499 6.821358 15 O 4.704362 5.661568 6.364124 6.821502 7.108543 16 H 2.155672 2.485146 4.634885 5.576833 4.814726 17 Cl 3.735887 3.832603 2.489288 2.634886 2.635063 18 I 4.059563 4.122888 2.842893 2.944411 2.944520 11 12 13 14 15 11 H 0.000000 12 H 2.485138 0.000000 13 N 4.603887 2.666458 0.000000 14 O 5.661548 3.884054 1.226706 0.000000 15 O 4.768506 2.408596 1.226706 2.165352 0.000000 16 H 4.962063 4.287866 2.666400 2.408437 3.884005 17 Cl 3.831391 5.532069 6.531289 7.150456 7.150339 18 I 4.123712 5.825921 6.826589 7.436667 7.436841 16 17 18 16 H 0.000000 17 Cl 5.532891 0.000000 18 I 5.825363 5.259201 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.131744 -0.065853 1.219789 2 6 0 -2.756455 -0.319352 -0.000016 3 6 0 -2.131991 -0.064877 -1.219747 4 6 0 -0.848514 0.454650 -1.212694 5 6 0 -0.188501 0.718192 0.000141 6 6 0 -0.848268 0.453675 1.212899 7 1 0 -0.347072 0.657041 2.151104 8 6 0 1.150000 1.287249 0.000234 9 1 0 1.655956 1.498655 -0.923162 10 1 0 1.655879 1.498459 0.923727 11 1 0 -0.347527 0.658818 -2.150837 12 1 0 -2.651261 -0.273209 -2.143944 13 7 0 -4.119592 -0.871377 -0.000069 14 8 0 -4.654050 -1.088137 1.082603 15 8 0 -4.654240 -1.087626 -1.082748 16 1 0 -2.650831 -0.274944 2.143922 17 17 0 0.543664 3.701563 0.000216 18 53 0 2.703375 -1.093731 -0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6004362 0.2254530 0.1788528 Basis read from rwf: (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1137.4632515105 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. ------------------------------------------------------------------------------ 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.131744 -0.065853 1.219789 2 C 2 1.9255 1.100 -2.756455 -0.319352 -0.000016 3 C 3 1.9255 1.100 -2.131991 -0.064877 -1.219747 4 C 4 1.9255 1.100 -0.848514 0.454650 -1.212694 5 C 5 1.9255 1.100 -0.188501 0.718192 0.000141 6 C 6 1.9255 1.100 -0.848268 0.453675 1.212899 7 H 7 1.4430 1.100 -0.347072 0.657041 2.151104 8 C 8 1.9255 1.100 1.150000 1.287249 0.000234 9 H 9 1.4430 1.100 1.655956 1.498655 -0.923162 10 H 10 1.4430 1.100 1.655879 1.498459 0.923727 11 H 11 1.4430 1.100 -0.347527 0.658818 -2.150837 12 H 12 1.4430 1.100 -2.651261 -0.273209 -2.143944 13 N 13 1.8300 1.100 -4.119592 -0.871377 -0.000069 14 O 14 1.7500 1.100 -4.654050 -1.088137 1.082603 15 O 15 1.7500 1.100 -4.654240 -1.087626 -1.082748 16 H 16 1.4430 1.100 -2.650831 -0.274944 2.143922 17 Cl 17 1.9735 1.100 0.543664 3.701563 0.000216 18 I 18 2.2500 1.100 2.703375 -1.093731 -0.000122 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000005 -0.000015 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1085 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1033 944. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -7855.51884743 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0005 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007695 -0.000001772 -0.000009913 2 6 -0.000001689 -0.000000547 0.000004405 3 6 0.000009901 -0.000001918 -0.000005050 4 6 -0.000003017 0.000008432 0.000004971 5 6 0.000016473 -0.000009884 -0.000009464 6 6 -0.000003200 0.000005080 0.000000707 7 1 0.000001938 -0.000000836 -0.000000624 8 6 -0.000030371 -0.000030763 0.000016267 9 1 0.000011252 0.000000922 -0.000010531 10 1 0.000016632 0.000003455 -0.000000769 11 1 0.000001588 0.000000296 -0.000001395 12 1 -0.000000869 -0.000001160 -0.000001089 13 7 0.000032122 -0.000000372 -0.000021950 14 8 -0.000016785 -0.000002075 0.000042993 15 8 -0.000036385 -0.000003149 -0.000011948 16 1 0.000004199 -0.000001812 0.000002176 17 17 -0.000006580 0.000021907 0.000000321 18 53 -0.000002905 0.000014195 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042993 RMS 0.000013242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062883 RMS 0.000009464 Search for a saddle point. Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02235 0.00168 0.00514 0.01208 0.01341 Eigenvalues --- 0.01557 0.01783 0.01833 0.02039 0.02102 Eigenvalues --- 0.02176 0.02193 0.02224 0.02245 0.02274 Eigenvalues --- 0.02295 0.07755 0.11175 0.11792 0.15567 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.18645 Eigenvalues --- 0.22002 0.22998 0.24020 0.24995 0.25000 Eigenvalues --- 0.25033 0.29811 0.31521 0.32483 0.35723 Eigenvalues --- 0.35723 0.35993 0.36005 0.37195 0.37394 Eigenvalues --- 0.42119 0.42861 0.46000 0.46240 0.47490 Eigenvalues --- 0.48764 0.91067 0.91191 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D34 D33 1 0.59439 -0.51580 -0.26930 -0.26241 0.25750 D29 R17 R19 R20 R18 1 0.25061 0.17782 0.17705 -0.08371 -0.07946 RFO step: Lambda0=3.234348871D-08 Lambda=-3.81167697D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015695 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 0.00001 0.00000 0.00002 0.00002 2.63376 R2 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R3 2.04160 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R4 2.63375 0.00001 0.00000 0.00001 0.00001 2.63376 R5 2.77917 0.00002 0.00000 0.00001 0.00001 2.77918 R6 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R7 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R8 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R9 2.04648 0.00000 0.00000 0.00000 0.00000 2.04648 R10 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65642 R11 2.74850 -0.00001 0.00000 -0.00000 -0.00000 2.74850 R12 2.04648 0.00000 0.00000 0.00000 0.00000 2.04648 R13 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R14 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R15 4.70407 -0.00001 0.00000 0.00050 0.00050 4.70458 R16 5.37229 0.00001 0.00000 -0.00073 -0.00073 5.37156 R17 4.97921 -0.00000 0.00000 0.00024 0.00024 4.97946 R18 5.56413 0.00000 0.00000 -0.00009 -0.00009 5.56404 R19 4.97955 -0.00001 0.00000 0.00018 0.00018 4.97973 R20 5.56434 -0.00000 0.00000 -0.00012 -0.00012 5.56422 R21 2.31814 -0.00001 0.00000 0.00000 0.00000 2.31814 R22 2.31814 -0.00001 0.00000 -0.00000 -0.00000 2.31814 A1 2.07073 0.00000 0.00000 0.00001 0.00001 2.07075 A2 2.09218 -0.00000 0.00000 -0.00001 -0.00001 2.09218 A3 2.12027 -0.00000 0.00000 -0.00001 -0.00001 2.12026 A4 2.13165 -0.00001 0.00000 -0.00003 -0.00003 2.13162 A5 2.07575 0.00001 0.00000 0.00004 0.00004 2.07579 A6 2.07578 -0.00000 0.00000 -0.00001 -0.00001 2.07578 A7 2.07073 0.00001 0.00000 0.00002 0.00002 2.07075 A8 2.09219 -0.00000 0.00000 -0.00001 -0.00001 2.09218 A9 2.12026 -0.00000 0.00000 -0.00001 -0.00001 2.12026 A10 2.10592 0.00000 0.00000 0.00000 0.00000 2.10593 A11 2.08878 0.00000 0.00000 0.00000 0.00000 2.08879 A12 2.08848 -0.00000 0.00000 -0.00001 -0.00001 2.08847 A13 2.08141 -0.00000 0.00000 -0.00001 -0.00001 2.08139 A14 2.10076 0.00000 0.00000 0.00001 0.00001 2.10076 A15 2.10076 0.00000 0.00000 0.00001 0.00001 2.10076 A16 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A17 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A18 2.08848 -0.00000 0.00000 -0.00001 -0.00001 2.08847 A19 2.10660 0.00000 0.00000 0.00004 0.00004 2.10664 A20 2.10656 0.00001 0.00000 0.00005 0.00005 2.10661 A21 1.72674 -0.00000 0.00000 -0.00025 -0.00025 1.72649 A22 1.74687 0.00000 0.00000 -0.00009 -0.00009 1.74678 A23 2.07001 -0.00001 0.00000 -0.00008 -0.00008 2.06992 A24 2.80958 -0.00000 0.00000 0.00034 0.00034 2.80992 A25 2.45974 -0.00000 0.00000 -0.00005 -0.00005 2.45969 A26 2.45945 0.00000 0.00000 0.00000 0.00000 2.45945 A27 2.06023 0.00004 0.00000 0.00010 0.00010 2.06032 A28 2.06028 0.00002 0.00000 0.00002 0.00002 2.06031 A29 2.16268 -0.00006 0.00000 -0.00012 -0.00012 2.16256 A30 0.71612 -0.00000 0.00000 -0.00005 -0.00005 0.71607 A31 0.63801 -0.00000 0.00000 0.00000 0.00000 0.63801 D1 -0.00183 -0.00000 0.00000 -0.00002 -0.00002 -0.00184 D2 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14140 D3 3.13922 -0.00000 0.00000 -0.00001 -0.00001 3.13920 D4 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D5 -0.00148 0.00000 0.00000 0.00005 0.00005 -0.00143 D6 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 3.14067 0.00000 0.00000 0.00004 0.00004 3.14072 D8 0.00055 -0.00000 0.00000 -0.00002 -0.00002 0.00053 D9 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D10 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D11 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D12 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D13 -0.00067 0.00000 0.00000 0.00007 0.00007 -0.00059 D14 3.14098 -0.00000 0.00000 0.00007 0.00007 3.14105 D15 -3.14066 0.00000 0.00000 0.00007 0.00007 -3.14059 D16 0.00098 -0.00000 0.00000 0.00007 0.00007 0.00105 D17 0.00148 -0.00000 0.00000 -0.00001 -0.00001 0.00147 D18 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D19 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D20 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 -0.00467 0.00000 0.00000 0.00004 0.00004 -0.00463 D22 -3.12147 0.00000 0.00000 -0.00003 -0.00003 -3.12150 D23 3.13833 0.00000 0.00000 0.00003 0.00003 3.13836 D24 0.02153 -0.00000 0.00000 -0.00004 -0.00004 0.02149 D25 0.00467 -0.00000 0.00000 -0.00006 -0.00006 0.00461 D26 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D27 3.12147 -0.00000 0.00000 0.00001 0.00001 3.12148 D28 -0.02159 0.00000 0.00000 0.00007 0.00007 -0.02152 D29 -0.01663 -0.00000 0.00000 0.00042 0.00042 -0.01621 D30 3.13250 0.00001 0.00000 -0.00017 -0.00017 3.13233 D31 1.55784 0.00000 0.00000 0.00015 0.00015 1.55798 D32 -1.58360 0.00000 0.00000 0.00012 0.00012 -1.58348 D33 -3.13315 -0.00000 0.00000 0.00035 0.00035 -3.13280 D34 0.01597 0.00000 0.00000 -0.00024 -0.00024 0.01573 D35 -1.55869 0.00000 0.00000 0.00008 0.00008 -1.55861 D36 1.58306 0.00000 0.00000 0.00005 0.00005 1.58311 D37 0.44505 0.00000 0.00000 -0.00054 -0.00054 0.44452 D38 0.12605 0.00000 0.00000 0.00056 0.00056 0.12661 D39 0.55979 0.00000 0.00000 0.00010 0.00010 0.55988 D40 -0.12432 -0.00000 0.00000 -0.00055 -0.00055 -0.12488 D41 -0.44513 -0.00000 0.00000 0.00055 0.00055 -0.44458 D42 -0.12600 -0.00001 0.00000 -0.00057 -0.00057 -0.12657 D43 0.12427 0.00001 0.00000 0.00056 0.00056 0.12483 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.886629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3847 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4707 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3847 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0804 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4057 -DE/DX = 0.0 ! ! R9 R(4,11) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4057 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4544 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0739 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0739 -DE/DX = 0.0 ! ! R15 R(8,17) 2.4893 -DE/DX = 0.0 ! ! R16 R(8,18) 2.8429 -DE/DX = 0.0 ! ! R17 R(9,17) 2.6349 -DE/DX = 0.0 ! ! R18 R(9,18) 2.9444 -DE/DX = 0.0 ! ! R19 R(10,17) 2.6351 -DE/DX = 0.0 ! ! R20 R(10,18) 2.9445 -DE/DX = 0.0 ! ! R21 R(13,14) 1.2267 -DE/DX = 0.0 ! ! R22 R(13,15) 1.2267 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6443 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8733 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.4824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1348 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.9315 -DE/DX = 0.0 ! ! A6 A(3,2,13) 118.9337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6439 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8739 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.4821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6605 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.6785 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.661 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2557 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.3645 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6602 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6786 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6611 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.6991 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.697 -DE/DX = 0.0 ! ! A21 A(5,8,17) 98.9347 -DE/DX = 0.0 ! ! A22 A(5,8,18) 100.0883 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.6026 -DE/DX = 0.0 ! ! A24 A(17,8,18) 160.977 -DE/DX = 0.0 ! ! A25 A(17,9,18) 140.9327 -DE/DX = 0.0 ! ! A26 A(17,10,18) 140.9162 -DE/DX = 0.0 ! ! A27 A(2,13,14) 118.0422 -DE/DX = 0.0 ! ! A28 A(2,13,15) 118.0455 -DE/DX = 0.0 ! ! A29 A(14,13,15) 123.9122 -DE/DX = -0.0001 ! ! A30 A(9,17,10) 41.0305 -DE/DX = 0.0 ! ! A31 A(9,18,10) 36.5551 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1047 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.9898 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.8639 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) -0.0416 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0846 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9995 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9474 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0315 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1045 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.8629 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.99 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0426 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) -0.0382 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) 179.9647 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -179.9467 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.0562 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0849 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.9962 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9482 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -0.0293 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2677 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -178.8473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.8133 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 1.2338 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.2676 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8165 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 178.8471 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -1.237 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -0.9528 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 179.4789 -DE/DX = 0.0 ! ! D31 D(4,5,8,17) 89.2574 -DE/DX = 0.0 ! ! D32 D(4,5,8,18) -90.7337 -DE/DX = 0.0 ! ! D33 D(6,5,8,9) -179.5165 -DE/DX = 0.0 ! ! D34 D(6,5,8,10) 0.9152 -DE/DX = 0.0 ! ! D35 D(6,5,8,17) -89.3063 -DE/DX = 0.0 ! ! D36 D(6,5,8,18) 90.7026 -DE/DX = 0.0 ! ! D37 D(8,9,17,18) 25.4996 -DE/DX = 0.0 ! ! D38 D(18,9,17,10) 7.2222 -DE/DX = 0.0 ! ! D39 D(10,9,18,8) 32.0734 -DE/DX = 0.0 ! ! D40 D(17,9,18,10) -7.1232 -DE/DX = 0.0 ! ! D41 D(8,10,17,18) -25.5042 -DE/DX = 0.0 ! ! D42 D(18,10,17,9) -7.2194 -DE/DX = 0.0 ! ! D43 D(17,10,18,9) 7.1201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009463 -0.005361 0.002931 2 6 0 -0.007270 -0.002674 1.396645 3 6 0 1.174085 -0.006371 2.136133 4 6 0 2.381463 -0.010706 1.458274 5 6 0 2.414571 -0.009571 0.052948 6 6 0 1.204678 -0.009698 -0.662734 7 1 0 1.222524 -0.011841 -1.745537 8 6 0 3.686107 -0.039389 -0.652544 9 1 0 4.613507 -0.047233 -0.111053 10 1 0 3.717446 -0.047070 -1.726006 11 1 0 3.309627 -0.013682 2.016205 12 1 0 1.133157 -0.006347 3.215720 13 7 0 -1.293275 0.002164 2.110117 14 8 0 -2.322815 0.004367 1.443146 15 8 0 -1.272380 0.003810 3.336644 16 1 0 -0.947123 -0.004554 -0.533710 17 17 0 3.980024 -2.505882 -0.815590 18 53 0 4.171833 2.748752 -0.921577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393718 0.000000 3 C 2.439537 1.393721 0.000000 4 C 2.799032 2.389542 1.384656 0.000000 5 C 2.424554 2.769637 2.424557 1.405717 0.000000 6 C 1.384654 2.389542 2.799037 2.425593 1.405718 7 H 2.138919 3.374283 3.881977 3.406985 2.157668 8 C 3.753404 4.223927 3.753407 2.481627 1.454445 9 H 4.624564 4.860733 4.108666 2.728763 2.205364 10 H 4.108627 4.860703 4.624550 3.453378 2.205349 11 H 3.881971 3.374283 2.138919 1.082952 2.157666 12 H 3.409926 2.147003 1.080362 2.155668 3.412501 13 N 2.467481 1.470671 2.467512 3.732126 4.240308 14 O 2.725053 2.316022 3.564920 4.704326 4.937173 15 O 3.564924 2.316061 2.725164 4.108412 4.937251 16 H 1.080366 2.146997 3.409925 3.879114 3.412504 17 Cl 4.778974 5.201783 4.778443 3.735205 3.071900 18 I 5.091472 5.514472 5.091836 4.060015 3.412625 6 7 8 9 10 6 C 0.000000 7 H 1.082952 0.000000 8 C 2.481628 2.695298 0.000000 9 H 3.453386 3.764512 1.073938 0.000000 10 H 2.728726 2.495247 1.073947 1.846889 0.000000 11 H 3.406984 4.301942 2.695296 2.495287 3.764516 12 H 3.879115 4.962065 4.634880 4.814762 5.576815 13 N 3.732106 4.603858 5.694582 6.310793 6.310752 14 O 4.108301 4.768374 6.364038 7.108499 6.821358 15 O 4.704362 5.661568 6.364124 6.821502 7.108543 16 H 2.155672 2.485146 4.634885 5.576833 4.814726 17 Cl 3.735887 3.832603 2.489288 2.634886 2.635063 18 I 4.059563 4.122888 2.842893 2.944411 2.944520 11 12 13 14 15 11 H 0.000000 12 H 2.485138 0.000000 13 N 4.603887 2.666458 0.000000 14 O 5.661548 3.884054 1.226706 0.000000 15 O 4.768506 2.408596 1.226706 2.165352 0.000000 16 H 4.962063 4.287866 2.666400 2.408437 3.884005 17 Cl 3.831391 5.532069 6.531289 7.150456 7.150339 18 I 4.123712 5.825921 6.826589 7.436667 7.436841 16 17 18 16 H 0.000000 17 Cl 5.532891 0.000000 18 I 5.825363 5.259201 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.131744 -0.065853 1.219789 2 6 0 -2.756455 -0.319352 -0.000016 3 6 0 -2.131991 -0.064877 -1.219747 4 6 0 -0.848514 0.454650 -1.212694 5 6 0 -0.188501 0.718192 0.000141 6 6 0 -0.848268 0.453675 1.212899 7 1 0 -0.347072 0.657041 2.151104 8 6 0 1.150000 1.287249 0.000234 9 1 0 1.655956 1.498655 -0.923162 10 1 0 1.655879 1.498459 0.923727 11 1 0 -0.347527 0.658818 -2.150837 12 1 0 -2.651261 -0.273209 -2.143944 13 7 0 -4.119592 -0.871377 -0.000069 14 8 0 -4.654050 -1.088137 1.082603 15 8 0 -4.654240 -1.087626 -1.082748 16 1 0 -2.650831 -0.274944 2.143922 17 17 0 0.543664 3.701563 0.000216 18 53 0 2.703375 -1.093731 -0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6004362 0.2254530 0.1788528 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- **********-176.23916-165.64176-165.64097-165.64096 Alpha occ. eigenvalues -- -101.47020 -35.73531 -31.22594 -31.22371 -31.22369 Alpha occ. eigenvalues -- -22.87716 -22.87662 -22.87661 -22.87507 -22.87507 Alpha occ. eigenvalues -- -19.15926 -19.15923 -14.55842 -10.24514 -10.24390 Alpha occ. eigenvalues -- -10.21609 -10.20388 -10.20386 -10.19940 -10.19939 Alpha occ. eigenvalues -- -9.38376 -7.14441 -7.14080 -7.14078 -6.28406 Alpha occ. eigenvalues -- -4.69025 -4.68489 -4.68486 -1.95650 -1.95493 Alpha occ. eigenvalues -- -1.95490 -1.95034 -1.95034 -1.24186 -1.06659 Alpha occ. eigenvalues -- -0.90082 -0.83252 -0.77910 -0.75769 -0.72288 Alpha occ. eigenvalues -- -0.66527 -0.64081 -0.59801 -0.57687 -0.57065 Alpha occ. eigenvalues -- -0.54670 -0.52953 -0.50388 -0.49786 -0.46601 Alpha occ. eigenvalues -- -0.45305 -0.43250 -0.40573 -0.40411 -0.37147 Alpha occ. eigenvalues -- -0.33539 -0.32582 -0.32505 -0.30616 -0.28401 Alpha occ. eigenvalues -- -0.27240 -0.26396 -0.25949 -0.23342 -0.23337 Alpha occ. eigenvalues -- -0.23152 Alpha virt. eigenvalues -- -0.11821 -0.07219 -0.03187 0.01661 0.05139 Alpha virt. eigenvalues -- 0.07692 0.07783 0.11677 0.12521 0.13908 Alpha virt. eigenvalues -- 0.14423 0.15216 0.19269 0.20022 0.21602 Alpha virt. eigenvalues -- 0.22467 0.24251 0.24761 0.26267 0.27341 Alpha virt. eigenvalues -- 0.27753 0.28782 0.29984 0.30823 0.31247 Alpha virt. eigenvalues -- 0.31820 0.36545 0.37426 0.37569 0.38173 Alpha virt. eigenvalues -- 0.39234 0.39977 0.40098 0.41932 0.43067 Alpha virt. eigenvalues -- 0.43536 0.44023 0.45178 0.46462 0.46826 Alpha virt. eigenvalues -- 0.46942 0.50119 0.51993 0.52350 0.53141 Alpha virt. eigenvalues -- 0.58467 0.58777 0.58907 0.59251 0.61285 Alpha virt. eigenvalues -- 0.61440 0.61861 0.63660 0.65587 0.66520 Alpha virt. eigenvalues -- 0.69690 0.70170 0.72533 0.74266 0.75075 Alpha virt. eigenvalues -- 0.77602 0.78226 0.79490 0.80933 0.80953 Alpha virt. eigenvalues -- 0.81558 0.84400 0.84852 0.85531 0.89307 Alpha virt. eigenvalues -- 0.90046 0.93391 0.94075 0.95546 0.97375 Alpha virt. eigenvalues -- 0.97561 0.97934 0.99301 1.02736 1.04264 Alpha virt. eigenvalues -- 1.04389 1.05634 1.05670 1.07970 1.12416 Alpha virt. eigenvalues -- 1.15271 1.18460 1.20986 1.21879 1.22645 Alpha virt. eigenvalues -- 1.31700 1.32016 1.33944 1.37835 1.38574 Alpha virt. eigenvalues -- 1.40874 1.42131 1.42376 1.49282 1.50698 Alpha virt. eigenvalues -- 1.51872 1.52908 1.54682 1.54913 1.55623 Alpha virt. eigenvalues -- 1.61231 1.63000 1.67574 1.68560 1.68603 Alpha virt. eigenvalues -- 1.70434 1.75907 1.77601 1.81785 1.82383 Alpha virt. eigenvalues -- 1.82894 1.87764 1.89089 1.89806 1.90337 Alpha virt. eigenvalues -- 1.92940 1.93592 1.94729 2.00154 2.05796 Alpha virt. eigenvalues -- 2.07131 2.07157 2.11094 2.17486 2.19067 Alpha virt. eigenvalues -- 2.19810 2.19910 2.21047 2.25707 2.29500 Alpha virt. eigenvalues -- 2.30445 2.33533 2.34362 2.37005 2.38493 Alpha virt. eigenvalues -- 2.47001 2.52116 2.54509 2.59403 2.59827 Alpha virt. eigenvalues -- 2.61384 2.63182 2.63428 2.67169 2.67267 Alpha virt. eigenvalues -- 2.67976 2.69791 2.69799 2.76088 2.78125 Alpha virt. eigenvalues -- 2.78139 2.81231 2.83640 2.86102 2.88229 Alpha virt. eigenvalues -- 2.88695 2.92050 2.96283 3.04150 3.04213 Alpha virt. eigenvalues -- 3.09527 3.15127 3.18192 3.25028 3.27003 Alpha virt. eigenvalues -- 3.30801 3.35681 3.36185 3.46086 3.46107 Alpha virt. eigenvalues -- 3.55694 3.59082 3.63041 3.70886 3.71115 Alpha virt. eigenvalues -- 3.74765 3.76038 3.96352 4.02317 4.02435 Alpha virt. eigenvalues -- 4.05678 4.06235 4.11375 4.11519 4.19083 Alpha virt. eigenvalues -- 4.23609 4.31261 4.41596 4.60496 4.80631 Alpha virt. eigenvalues -- 4.80864 4.82379 4.90911 4.96346 5.56308 Alpha virt. eigenvalues -- 6.01117 6.03931 6.04122 6.10611 9.50129 Alpha virt. eigenvalues -- 23.46805 23.83190 23.88405 23.90395 24.00989 Alpha virt. eigenvalues -- 24.10095 24.16165 25.52305 25.52470 25.81063 Alpha virt. eigenvalues -- 27.70079 28.39141 28.39218 28.43640 28.60135 Alpha virt. eigenvalues -- 28.60138 28.61228 28.61551 28.67889 35.35303 Alpha virt. eigenvalues -- 49.80996 49.94406 127.94145 127.94211 127.97992 Alpha virt. eigenvalues -- 151.53050 215.440591901.66583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.894542 0.408452 -0.056962 -0.040418 -0.043682 0.513460 2 C 0.408452 5.323709 0.408425 -0.042773 -0.062213 -0.042776 3 C -0.056962 0.408425 4.894547 0.513462 -0.043682 -0.040418 4 C -0.040418 -0.042773 0.513462 4.838637 0.488539 -0.044772 5 C -0.043682 -0.062213 -0.043682 0.488539 5.052369 0.488532 6 C 0.513460 -0.042776 -0.040418 -0.044772 0.488532 4.838643 7 H -0.033286 0.008928 -0.000720 0.006547 -0.044485 0.419827 8 C 0.005245 -0.000785 0.005244 -0.060697 0.357429 -0.060694 9 H -0.000147 -0.000022 0.000322 -0.002155 -0.034687 0.005056 10 H 0.000322 -0.000022 -0.000147 0.005057 -0.034688 -0.002157 11 H -0.000720 0.008929 -0.033288 0.419826 -0.044483 0.006548 12 H 0.005884 -0.048924 0.411939 -0.026184 0.007864 -0.001166 13 N -0.039908 0.224415 -0.039907 0.004180 -0.000407 0.004181 14 O 0.020181 -0.140010 0.007942 -0.000206 0.000103 0.000790 15 O 0.007941 -0.140006 0.020187 0.000790 0.000103 -0.000206 16 H 0.411936 -0.048919 0.005884 -0.001166 0.007863 -0.026184 17 Cl -0.001112 0.000175 -0.001115 -0.010051 -0.043984 -0.010014 18 I -0.001254 0.000421 -0.001253 -0.011072 -0.029069 -0.011087 7 8 9 10 11 12 1 C -0.033286 0.005245 -0.000147 0.000322 -0.000720 0.005884 2 C 0.008928 -0.000785 -0.000022 -0.000022 0.008929 -0.048924 3 C -0.000720 0.005244 0.000322 -0.000147 -0.033288 0.411939 4 C 0.006547 -0.060697 -0.002155 0.005057 0.419826 -0.026184 5 C -0.044485 0.357429 -0.034687 -0.034688 -0.044483 0.007864 6 C 0.419827 -0.060694 0.005056 -0.002157 0.006548 -0.001166 7 H 0.527673 -0.006782 0.000080 0.001562 -0.000236 0.000048 8 C -0.006782 4.997695 0.421958 0.421950 -0.006782 -0.000181 9 H 0.000080 0.421958 0.467951 -0.016922 0.001562 0.000003 10 H 0.001562 0.421950 -0.016922 0.467951 0.000080 0.000009 11 H -0.000236 -0.006782 0.001562 0.000080 0.527673 -0.007736 12 H 0.000048 -0.000181 0.000003 0.000009 -0.007736 0.501684 13 N -0.000127 0.000001 -0.000000 -0.000000 -0.000127 -0.009460 14 O -0.000075 0.000000 0.000000 0.000000 0.000002 0.000788 15 O 0.000002 0.000000 0.000000 0.000000 -0.000075 0.022982 16 H -0.007736 -0.000181 0.000009 0.000003 0.000048 -0.000295 17 Cl 0.001237 0.071216 -0.034403 -0.034380 0.001241 0.000009 18 I 0.001255 0.079404 -0.027969 -0.027962 0.001252 0.000012 13 14 15 16 17 18 1 C -0.039908 0.020181 0.007941 0.411936 -0.001112 -0.001254 2 C 0.224415 -0.140010 -0.140006 -0.048919 0.000175 0.000421 3 C -0.039907 0.007942 0.020187 0.005884 -0.001115 -0.001253 4 C 0.004180 -0.000206 0.000790 -0.001166 -0.010051 -0.011072 5 C -0.000407 0.000103 0.000103 0.007863 -0.043984 -0.029069 6 C 0.004181 0.000790 -0.000206 -0.026184 -0.010014 -0.011087 7 H -0.000127 -0.000075 0.000002 -0.007736 0.001237 0.001255 8 C 0.000001 0.000000 0.000000 -0.000181 0.071216 0.079404 9 H -0.000000 0.000000 0.000000 0.000009 -0.034403 -0.027969 10 H -0.000000 0.000000 0.000000 0.000003 -0.034380 -0.027962 11 H -0.000127 0.000002 -0.000075 0.000048 0.001241 0.001252 12 H -0.009460 0.000788 0.022982 -0.000295 0.000009 0.000012 13 N 6.044312 0.321792 0.321798 -0.009463 0.000000 0.000001 14 O 0.321792 8.179526 -0.118488 0.022985 -0.000000 -0.000000 15 O 0.321798 -0.118488 8.179514 0.000788 -0.000000 -0.000000 16 H -0.009463 0.022985 0.000788 0.501677 0.000009 0.000012 17 Cl 0.000000 -0.000000 -0.000000 0.000009 17.723020 0.010981 18 I 0.000001 -0.000000 -0.000000 0.000012 0.010981 53.629789 Mulliken charges: 1 1 C -0.050471 2 C 0.142997 3 C -0.050458 4 C -0.037544 5 C -0.021422 6 C -0.037562 7 H 0.126287 8 C -0.224040 9 H 0.219363 10 H 0.219344 11 H 0.126287 12 H 0.142725 13 N 0.178716 14 O -0.295330 15 O -0.295330 16 H 0.142729 17 Cl -0.672832 18 I -0.613458 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092258 2 C 0.142997 3 C 0.092267 4 C 0.088742 5 C -0.021422 6 C 0.088725 8 C 0.214667 13 N 0.178716 14 O -0.295330 15 O -0.295330 17 Cl -0.672832 18 I -0.613458 Electronic spatial extent (au): = 5342.5758 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6139 Y= -4.9520 Z= 0.0001 Tot= 6.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.6376 YY= -154.7902 ZZ= -98.7114 XY= -2.3412 XZ= 0.0015 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5912 YY= -18.7438 ZZ= 37.3350 XY= -2.3412 XZ= 0.0015 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 167.7382 YYY= -232.6206 ZZZ= -0.0023 XYY= 1.7246 XXY= 48.6166 XXZ= 0.0034 XZZ= 26.4935 YZZ= -12.9139 YYZ= -0.0173 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5259.0165 YYYY= -2475.3486 ZZZZ= -423.2730 XXXY= -251.2297 XXXZ= -0.0286 YYYX= -162.8323 YYYZ= -0.0401 ZZZX= -0.0019 ZZZY= -0.0262 XXYY= -1084.2943 XXZZ= -830.8992 YYZZ= -391.2441 XXYZ= 0.0002 YYXZ= -0.0016 ZZXY= -33.0665 N-N= 1.137463251510D+03 E-N=-2.092812598983D+04 KE= 7.851909582957D+03 B after Tr= -0.083418 -0.106160 0.045922 Rot= 0.999995 0.001562 0.000068 0.002682 Ang= 0.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 N,2,B12,1,A11,6,D10,0 O,13,B13,2,A12,1,D11,0 O,13,B14,2,A13,1,D12,0 H,1,B15,2,A14,3,D13,0 Cl,1,B16,2,A15,3,D14,0 I,1,B17,2,A16,3,D15,0 Variables: B1=1.39371831 B2=1.3937207 B3=1.38465605 B4=1.40571708 B5=1.38465411 B6=1.08295185 B7=1.454445 B8=1.07393845 B9=1.07394749 B10=1.08295153 B11=1.08036243 B12=1.47067109 B13=1.22670638 B14=1.22670564 B15=1.08036621 B16=4.77897367 B17=5.09147177 A1=122.13475726 A2=118.64391944 A3=120.66045472 A4=118.64427124 A5=119.67864551 A6=120.36445202 A7=120.69909655 A8=120.69698296 A9=119.67850186 A10=119.87393396 A11=118.9314629 A12=118.04222876 A13=118.04552738 A14=119.8732804 A15=99.84423078 A16=100.32576925 D1=0.10453116 D2=0.08488776 D3=-0.10469383 D4=179.99954976 D5=-178.84728513 D6=-0.95278933 D7=179.47889088 D8=-179.99619695 D9=-179.86290623 D10=179.98982592 D11=-0.03816967 D12=179.96470744 D13=179.86389825 D14=31.80523195 D15=-33.62845828 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\Gen\C7H6Cl1I1N1O2(1-)\ESSELMAN\07-Apr- 2025\0\\#N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent= Acetone) freq\\C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl chloride iodide (ac etone) Cs\\-1,1\C,-0.0094628439,-0.005360782,0.0029309706\C,-0.0072704 278,-0.0026744678,1.39664497\C,1.1740850327,-0.006371444,2.1361333126\ C,2.3814627124,-0.0107058626,1.4582743786\C,2.4145714387,-0.0095710089 ,0.0529477124\C,1.204677896,-0.0096975285,-0.6627344572\H,1.2225242346 ,-0.0118410978,-1.7455371272\C,3.686107084,-0.0393894778,-0.6525437564 \H,4.6135068801,-0.0472330389,-0.1110533212\H,3.717445786,-0.047070416 9,-1.7260064276\H,3.3096267475,-0.0136818915,2.0162050917\H,1.13315658 9,-0.0063471424,3.2157201998\N,-1.2932748913,0.0021637614,2.1101171691 \O,-2.3228152197,0.0043666683,1.4431461082\O,-1.2723802445,0.003809913 3,3.3366437428\H,-0.9471233677,-0.004554494,-0.5337097274\Cl,3.9800244 998,-2.5058815741,-0.8155895665\I,4.1718327926,2.7487518447,-0.9215771 265\\Version=ES64L-G16RevC.01\State=1-A\HF=-7855.5188474\RMSD=6.032e-0 9\RMSF=1.324e-05\Dipole=-1.7882502,1.2788743,0.9919829\Quadrupole=-4.9 685398,-12.7169134,17.6854532,1.1320348,18.1555752,-0.6336506\PG=C01 [ X(C7H6Cl1I1N1O2)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 2 hours 34 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 54.8 seconds. File lengths (MBytes): RWF= 170 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:38:00 2025. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.chk" ---------------------------------------------------------------- C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl chloride iodide (acetone) Cs ---------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0094628439,-0.005360782,0.0029309706 C,0,-0.0072704278,-0.0026744678,1.39664497 C,0,1.1740850327,-0.006371444,2.1361333126 C,0,2.3814627124,-0.0107058626,1.4582743786 C,0,2.4145714387,-0.0095710089,0.0529477124 C,0,1.204677896,-0.0096975285,-0.6627344572 H,0,1.2225242346,-0.0118410978,-1.7455371272 C,0,3.686107084,-0.0393894778,-0.6525437564 H,0,4.6135068801,-0.0472330389,-0.1110533212 H,0,3.717445786,-0.0470704169,-1.7260064276 H,0,3.3096267475,-0.0136818915,2.0162050917 H,0,1.133156589,-0.0063471424,3.2157201998 N,0,-1.2932748913,0.0021637614,2.1101171691 O,0,-2.3228152197,0.0043666683,1.4431461082 O,0,-1.2723802445,0.0038099133,3.3366437428 H,0,-0.9471233677,-0.004554494,-0.5337097274 Cl,0,3.9800244998,-2.5058815741,-0.8155895665 I,0,4.1718327926,2.7487518447,-0.9215771265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3847 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3937 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3847 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4057 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4057 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4544 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.4893 calculate D2E/DX2 analytically ! ! R16 R(8,18) 2.8429 calculate D2E/DX2 analytically ! ! R17 R(9,17) 2.6349 calculate D2E/DX2 analytically ! ! R18 R(9,18) 2.9444 calculate D2E/DX2 analytically ! ! R19 R(10,17) 2.6351 calculate D2E/DX2 analytically ! ! R20 R(10,18) 2.9445 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.2267 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.2267 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6443 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.8733 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 121.4824 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1348 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.9315 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 118.9337 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6439 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.8739 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.4821 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6605 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.6785 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.661 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2557 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.3645 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.3644 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6602 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6786 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.6611 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.6991 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 120.697 calculate D2E/DX2 analytically ! ! A21 A(5,8,17) 98.9347 calculate D2E/DX2 analytically ! ! A22 A(5,8,18) 100.0883 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 118.6026 calculate D2E/DX2 analytically ! ! A24 A(17,8,18) 160.977 calculate D2E/DX2 analytically ! ! A25 A(17,9,18) 140.9327 calculate D2E/DX2 analytically ! ! A26 A(17,10,18) 140.9162 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 118.0422 calculate D2E/DX2 analytically ! ! A28 A(2,13,15) 118.0455 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 123.9122 calculate D2E/DX2 analytically ! ! A30 A(9,17,10) 41.0305 calculate D2E/DX2 analytically ! ! A31 A(9,18,10) 36.5551 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.9898 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.8639 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,13) -0.0416 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0846 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9995 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.9474 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0315 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1045 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.8629 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.99 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0426 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) -0.0382 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) 179.9647 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,14) -179.9467 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,15) 0.0562 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0849 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) -179.9962 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.9482 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) -0.0293 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.2677 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -178.8473 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.8133 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,8) 1.2338 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.2676 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.8165 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 178.8471 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -1.237 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -0.9528 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 179.4789 calculate D2E/DX2 analytically ! ! D31 D(4,5,8,17) 89.2574 calculate D2E/DX2 analytically ! ! D32 D(4,5,8,18) -90.7337 calculate D2E/DX2 analytically ! ! D33 D(6,5,8,9) -179.5165 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,10) 0.9152 calculate D2E/DX2 analytically ! ! D35 D(6,5,8,17) -89.3063 calculate D2E/DX2 analytically ! ! D36 D(6,5,8,18) 90.7026 calculate D2E/DX2 analytically ! ! D37 D(8,9,17,18) 25.4996 calculate D2E/DX2 analytically ! ! D38 D(18,9,17,10) 7.2222 calculate D2E/DX2 analytically ! ! D39 D(10,9,18,8) 32.0734 calculate D2E/DX2 analytically ! ! D40 D(17,9,18,10) -7.1232 calculate D2E/DX2 analytically ! ! D41 D(8,10,17,18) -25.5042 calculate D2E/DX2 analytically ! ! D42 D(18,10,17,9) -7.2194 calculate D2E/DX2 analytically ! ! D43 D(17,10,18,9) 7.1201 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 -0.009463 -0.005361 0.002931 2 6 0 -0.007270 -0.002674 1.396645 3 6 0 1.174085 -0.006371 2.136133 4 6 0 2.381463 -0.010706 1.458274 5 6 0 2.414571 -0.009571 0.052948 6 6 0 1.204678 -0.009698 -0.662734 7 1 0 1.222524 -0.011841 -1.745537 8 6 0 3.686107 -0.039389 -0.652544 9 1 0 4.613507 -0.047233 -0.111053 10 1 0 3.717446 -0.047070 -1.726006 11 1 0 3.309627 -0.013682 2.016205 12 1 0 1.133157 -0.006347 3.215720 13 7 0 -1.293275 0.002164 2.110117 14 8 0 -2.322815 0.004367 1.443146 15 8 0 -1.272380 0.003810 3.336644 16 1 0 -0.947123 -0.004554 -0.533710 17 17 0 3.980024 -2.505882 -0.815590 18 53 0 4.171833 2.748752 -0.921577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393718 0.000000 3 C 2.439537 1.393721 0.000000 4 C 2.799032 2.389542 1.384656 0.000000 5 C 2.424554 2.769637 2.424557 1.405717 0.000000 6 C 1.384654 2.389542 2.799037 2.425593 1.405718 7 H 2.138919 3.374283 3.881977 3.406985 2.157668 8 C 3.753404 4.223927 3.753407 2.481627 1.454445 9 H 4.624564 4.860733 4.108666 2.728763 2.205364 10 H 4.108627 4.860703 4.624550 3.453378 2.205349 11 H 3.881971 3.374283 2.138919 1.082952 2.157666 12 H 3.409926 2.147003 1.080362 2.155668 3.412501 13 N 2.467481 1.470671 2.467512 3.732126 4.240308 14 O 2.725053 2.316022 3.564920 4.704326 4.937173 15 O 3.564924 2.316061 2.725164 4.108412 4.937251 16 H 1.080366 2.146997 3.409925 3.879114 3.412504 17 Cl 4.778974 5.201783 4.778443 3.735205 3.071900 18 I 5.091472 5.514472 5.091836 4.060015 3.412625 6 7 8 9 10 6 C 0.000000 7 H 1.082952 0.000000 8 C 2.481628 2.695298 0.000000 9 H 3.453386 3.764512 1.073938 0.000000 10 H 2.728726 2.495247 1.073947 1.846889 0.000000 11 H 3.406984 4.301942 2.695296 2.495287 3.764516 12 H 3.879115 4.962065 4.634880 4.814762 5.576815 13 N 3.732106 4.603858 5.694582 6.310793 6.310752 14 O 4.108301 4.768374 6.364038 7.108499 6.821358 15 O 4.704362 5.661568 6.364124 6.821502 7.108543 16 H 2.155672 2.485146 4.634885 5.576833 4.814726 17 Cl 3.735887 3.832603 2.489288 2.634886 2.635063 18 I 4.059563 4.122888 2.842893 2.944411 2.944520 11 12 13 14 15 11 H 0.000000 12 H 2.485138 0.000000 13 N 4.603887 2.666458 0.000000 14 O 5.661548 3.884054 1.226706 0.000000 15 O 4.768506 2.408596 1.226706 2.165352 0.000000 16 H 4.962063 4.287866 2.666400 2.408437 3.884005 17 Cl 3.831391 5.532069 6.531289 7.150456 7.150339 18 I 4.123712 5.825921 6.826589 7.436667 7.436841 16 17 18 16 H 0.000000 17 Cl 5.532891 0.000000 18 I 5.825363 5.259201 0.000000 Stoichiometry C7H6ClINO2(1-) Framework group C1[X(C7H6ClINO2)] 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 -2.131744 -0.065853 1.219789 2 6 0 -2.756455 -0.319352 -0.000016 3 6 0 -2.131991 -0.064877 -1.219747 4 6 0 -0.848514 0.454650 -1.212694 5 6 0 -0.188501 0.718192 0.000141 6 6 0 -0.848268 0.453675 1.212899 7 1 0 -0.347072 0.657041 2.151104 8 6 0 1.150000 1.287249 0.000234 9 1 0 1.655956 1.498655 -0.923162 10 1 0 1.655879 1.498459 0.923727 11 1 0 -0.347527 0.658818 -2.150837 12 1 0 -2.651261 -0.273209 -2.143944 13 7 0 -4.119592 -0.871377 -0.000069 14 8 0 -4.654050 -1.088137 1.082603 15 8 0 -4.654240 -1.087626 -1.082748 16 1 0 -2.650831 -0.274944 2.143922 17 17 0 0.543664 3.701563 0.000216 18 53 0 2.703375 -1.093731 -0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6004362 0.2254530 0.1788528 Basis read from chk: "/scratch/webmo-1704971/240168/Gau-199412.chk" (5D, 7F) There are 320 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 510 primitive gaussians, 320 cartesian basis functions 71 alpha electrons 71 beta electrons nuclear repulsion energy 1137.4632515105 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. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.131744 -0.065853 1.219789 2 C 2 1.9255 1.100 -2.756455 -0.319352 -0.000016 3 C 3 1.9255 1.100 -2.131991 -0.064877 -1.219747 4 C 4 1.9255 1.100 -0.848514 0.454650 -1.212694 5 C 5 1.9255 1.100 -0.188501 0.718192 0.000141 6 C 6 1.9255 1.100 -0.848268 0.453675 1.212899 7 H 7 1.4430 1.100 -0.347072 0.657041 2.151104 8 C 8 1.9255 1.100 1.150000 1.287249 0.000234 9 H 9 1.4430 1.100 1.655956 1.498655 -0.923162 10 H 10 1.4430 1.100 1.655879 1.498459 0.923727 11 H 11 1.4430 1.100 -0.347527 0.658818 -2.150837 12 H 12 1.4430 1.100 -2.651261 -0.273209 -2.143944 13 N 13 1.8300 1.100 -4.119592 -0.871377 -0.000069 14 O 14 1.7500 1.100 -4.654050 -1.088137 1.082603 15 O 15 1.7500 1.100 -4.654240 -1.087626 -1.082748 16 H 16 1.4430 1.100 -2.650831 -0.274944 2.143922 17 Cl 17 1.9735 1.100 0.543664 3.701563 0.000216 18 I 18 2.2500 1.100 2.703375 -1.093731 -0.000122 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 304 RedAO= T EigKep= 1.77D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-1704971/240168/Gau-199412.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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1046 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 800 416. Error on total polarization charges = 0.02620 SCF Done: E(RB3LYP) = -7855.51884743 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0005 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 304 NBasis= 304 NAE= 71 NBE= 71 NFC= 0 NFV= 0 NROrb= 304 NOA= 71 NOB= 71 NVA= 233 NVB= 233 **** Warning!!: The largest alpha MO coefficient is 0.16811117D+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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=1093090601. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.90D-14 1.75D-09 XBig12= 4.91D+02 1.28D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.90D-14 1.75D-09 XBig12= 7.89D+01 2.80D+00. 54 vectors produced by pass 2 Test12= 2.90D-14 1.75D-09 XBig12= 1.93D+00 2.45D-01. 54 vectors produced by pass 3 Test12= 2.90D-14 1.75D-09 XBig12= 3.02D-02 2.59D-02. 54 vectors produced by pass 4 Test12= 2.90D-14 1.75D-09 XBig12= 1.06D-04 1.91D-03. 53 vectors produced by pass 5 Test12= 2.90D-14 1.75D-09 XBig12= 1.87D-07 6.48D-05. 21 vectors produced by pass 6 Test12= 2.90D-14 1.75D-09 XBig12= 3.05D-10 2.15D-06. 3 vectors produced by pass 7 Test12= 2.90D-14 1.75D-09 XBig12= 4.87D-13 1.12D-07. 2 vectors produced by pass 8 Test12= 2.90D-14 1.75D-09 XBig12= 9.45D-16 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 349 with 57 vectors. Isotropic polarizability for W= 0.000000 252.02 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- **********-176.23916-165.64176-165.64097-165.64096 Alpha occ. eigenvalues -- -101.47020 -35.73531 -31.22594 -31.22371 -31.22369 Alpha occ. eigenvalues -- -22.87716 -22.87662 -22.87661 -22.87507 -22.87507 Alpha occ. eigenvalues -- -19.15926 -19.15923 -14.55842 -10.24514 -10.24390 Alpha occ. eigenvalues -- -10.21609 -10.20388 -10.20386 -10.19940 -10.19939 Alpha occ. eigenvalues -- -9.38377 -7.14441 -7.14080 -7.14078 -6.28406 Alpha occ. eigenvalues -- -4.69025 -4.68489 -4.68486 -1.95650 -1.95493 Alpha occ. eigenvalues -- -1.95490 -1.95034 -1.95034 -1.24186 -1.06659 Alpha occ. eigenvalues -- -0.90082 -0.83252 -0.77910 -0.75769 -0.72288 Alpha occ. eigenvalues -- -0.66527 -0.64081 -0.59801 -0.57687 -0.57065 Alpha occ. eigenvalues -- -0.54670 -0.52953 -0.50388 -0.49786 -0.46601 Alpha occ. eigenvalues -- -0.45305 -0.43250 -0.40573 -0.40411 -0.37147 Alpha occ. eigenvalues -- -0.33539 -0.32582 -0.32505 -0.30616 -0.28401 Alpha occ. eigenvalues -- -0.27240 -0.26396 -0.25949 -0.23342 -0.23337 Alpha occ. eigenvalues -- -0.23152 Alpha virt. eigenvalues -- -0.11821 -0.07219 -0.03187 0.01661 0.05139 Alpha virt. eigenvalues -- 0.07692 0.07783 0.11677 0.12521 0.13908 Alpha virt. eigenvalues -- 0.14423 0.15216 0.19269 0.20022 0.21602 Alpha virt. eigenvalues -- 0.22467 0.24251 0.24761 0.26267 0.27341 Alpha virt. eigenvalues -- 0.27753 0.28782 0.29984 0.30823 0.31247 Alpha virt. eigenvalues -- 0.31820 0.36545 0.37426 0.37569 0.38173 Alpha virt. eigenvalues -- 0.39234 0.39977 0.40098 0.41932 0.43067 Alpha virt. eigenvalues -- 0.43536 0.44023 0.45178 0.46462 0.46826 Alpha virt. eigenvalues -- 0.46942 0.50119 0.51993 0.52350 0.53141 Alpha virt. eigenvalues -- 0.58467 0.58777 0.58907 0.59251 0.61285 Alpha virt. eigenvalues -- 0.61440 0.61861 0.63660 0.65587 0.66520 Alpha virt. eigenvalues -- 0.69690 0.70170 0.72533 0.74266 0.75075 Alpha virt. eigenvalues -- 0.77602 0.78226 0.79490 0.80933 0.80953 Alpha virt. eigenvalues -- 0.81558 0.84400 0.84852 0.85531 0.89307 Alpha virt. eigenvalues -- 0.90046 0.93391 0.94075 0.95546 0.97375 Alpha virt. eigenvalues -- 0.97561 0.97934 0.99301 1.02736 1.04264 Alpha virt. eigenvalues -- 1.04389 1.05634 1.05670 1.07970 1.12416 Alpha virt. eigenvalues -- 1.15271 1.18460 1.20986 1.21879 1.22645 Alpha virt. eigenvalues -- 1.31700 1.32016 1.33944 1.37835 1.38574 Alpha virt. eigenvalues -- 1.40874 1.42131 1.42376 1.49282 1.50698 Alpha virt. eigenvalues -- 1.51872 1.52908 1.54682 1.54913 1.55623 Alpha virt. eigenvalues -- 1.61231 1.63000 1.67574 1.68560 1.68603 Alpha virt. eigenvalues -- 1.70434 1.75907 1.77601 1.81785 1.82383 Alpha virt. eigenvalues -- 1.82894 1.87764 1.89089 1.89806 1.90337 Alpha virt. eigenvalues -- 1.92940 1.93592 1.94729 2.00154 2.05796 Alpha virt. eigenvalues -- 2.07131 2.07157 2.11094 2.17486 2.19067 Alpha virt. eigenvalues -- 2.19810 2.19910 2.21047 2.25707 2.29500 Alpha virt. eigenvalues -- 2.30445 2.33533 2.34362 2.37005 2.38493 Alpha virt. eigenvalues -- 2.47001 2.52116 2.54509 2.59403 2.59827 Alpha virt. eigenvalues -- 2.61384 2.63182 2.63428 2.67169 2.67267 Alpha virt. eigenvalues -- 2.67976 2.69791 2.69799 2.76088 2.78125 Alpha virt. eigenvalues -- 2.78139 2.81231 2.83640 2.86102 2.88229 Alpha virt. eigenvalues -- 2.88695 2.92050 2.96283 3.04150 3.04213 Alpha virt. eigenvalues -- 3.09527 3.15127 3.18192 3.25028 3.27003 Alpha virt. eigenvalues -- 3.30801 3.35681 3.36185 3.46086 3.46107 Alpha virt. eigenvalues -- 3.55694 3.59082 3.63041 3.70886 3.71115 Alpha virt. eigenvalues -- 3.74765 3.76038 3.96352 4.02317 4.02435 Alpha virt. eigenvalues -- 4.05678 4.06235 4.11375 4.11519 4.19083 Alpha virt. eigenvalues -- 4.23609 4.31261 4.41596 4.60496 4.80631 Alpha virt. eigenvalues -- 4.80864 4.82379 4.90911 4.96346 5.56308 Alpha virt. eigenvalues -- 6.01117 6.03931 6.04122 6.10611 9.50129 Alpha virt. eigenvalues -- 23.46805 23.83190 23.88405 23.90395 24.00989 Alpha virt. eigenvalues -- 24.10095 24.16165 25.52305 25.52470 25.81063 Alpha virt. eigenvalues -- 27.70079 28.39141 28.39218 28.43640 28.60135 Alpha virt. eigenvalues -- 28.60138 28.61228 28.61551 28.67889 35.35303 Alpha virt. eigenvalues -- 49.80996 49.94406 127.94145 127.94211 127.97992 Alpha virt. eigenvalues -- 151.53050 215.440591901.66583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.894542 0.408452 -0.056962 -0.040418 -0.043682 0.513459 2 C 0.408452 5.323709 0.408426 -0.042773 -0.062213 -0.042776 3 C -0.056962 0.408426 4.894547 0.513461 -0.043682 -0.040418 4 C -0.040418 -0.042773 0.513461 4.838638 0.488539 -0.044772 5 C -0.043682 -0.062213 -0.043682 0.488539 5.052367 0.488532 6 C 0.513459 -0.042776 -0.040418 -0.044772 0.488532 4.838643 7 H -0.033286 0.008928 -0.000720 0.006547 -0.044485 0.419827 8 C 0.005245 -0.000785 0.005244 -0.060697 0.357429 -0.060694 9 H -0.000147 -0.000022 0.000322 -0.002155 -0.034687 0.005056 10 H 0.000322 -0.000022 -0.000147 0.005057 -0.034688 -0.002157 11 H -0.000720 0.008929 -0.033288 0.419826 -0.044483 0.006548 12 H 0.005884 -0.048924 0.411939 -0.026184 0.007864 -0.001166 13 N -0.039908 0.224415 -0.039907 0.004180 -0.000407 0.004181 14 O 0.020181 -0.140010 0.007942 -0.000206 0.000103 0.000790 15 O 0.007941 -0.140006 0.020187 0.000790 0.000103 -0.000206 16 H 0.411936 -0.048919 0.005884 -0.001166 0.007863 -0.026184 17 Cl -0.001112 0.000175 -0.001115 -0.010051 -0.043984 -0.010014 18 I -0.001254 0.000421 -0.001253 -0.011072 -0.029069 -0.011087 7 8 9 10 11 12 1 C -0.033286 0.005245 -0.000147 0.000322 -0.000720 0.005884 2 C 0.008928 -0.000785 -0.000022 -0.000022 0.008929 -0.048924 3 C -0.000720 0.005244 0.000322 -0.000147 -0.033288 0.411939 4 C 0.006547 -0.060697 -0.002155 0.005057 0.419826 -0.026184 5 C -0.044485 0.357429 -0.034687 -0.034688 -0.044483 0.007864 6 C 0.419827 -0.060694 0.005056 -0.002157 0.006548 -0.001166 7 H 0.527673 -0.006782 0.000080 0.001562 -0.000236 0.000048 8 C -0.006782 4.997693 0.421958 0.421950 -0.006782 -0.000181 9 H 0.000080 0.421958 0.467952 -0.016922 0.001562 0.000003 10 H 0.001562 0.421950 -0.016922 0.467951 0.000080 0.000009 11 H -0.000236 -0.006782 0.001562 0.000080 0.527673 -0.007736 12 H 0.000048 -0.000181 0.000003 0.000009 -0.007736 0.501684 13 N -0.000127 0.000001 -0.000000 -0.000000 -0.000127 -0.009460 14 O -0.000075 0.000000 0.000000 0.000000 0.000002 0.000788 15 O 0.000002 0.000000 0.000000 0.000000 -0.000075 0.022982 16 H -0.007736 -0.000181 0.000009 0.000003 0.000048 -0.000295 17 Cl 0.001237 0.071216 -0.034403 -0.034380 0.001241 0.000009 18 I 0.001255 0.079403 -0.027969 -0.027962 0.001252 0.000012 13 14 15 16 17 18 1 C -0.039908 0.020181 0.007941 0.411936 -0.001112 -0.001254 2 C 0.224415 -0.140010 -0.140006 -0.048919 0.000175 0.000421 3 C -0.039907 0.007942 0.020187 0.005884 -0.001115 -0.001253 4 C 0.004180 -0.000206 0.000790 -0.001166 -0.010051 -0.011072 5 C -0.000407 0.000103 0.000103 0.007863 -0.043984 -0.029069 6 C 0.004181 0.000790 -0.000206 -0.026184 -0.010014 -0.011087 7 H -0.000127 -0.000075 0.000002 -0.007736 0.001237 0.001255 8 C 0.000001 0.000000 0.000000 -0.000181 0.071216 0.079403 9 H -0.000000 0.000000 0.000000 0.000009 -0.034403 -0.027969 10 H -0.000000 0.000000 0.000000 0.000003 -0.034380 -0.027962 11 H -0.000127 0.000002 -0.000075 0.000048 0.001241 0.001252 12 H -0.009460 0.000788 0.022982 -0.000295 0.000009 0.000012 13 N 6.044313 0.321793 0.321798 -0.009463 0.000000 0.000001 14 O 0.321793 8.179524 -0.118488 0.022985 -0.000000 -0.000000 15 O 0.321798 -0.118488 8.179515 0.000788 -0.000000 -0.000000 16 H -0.009463 0.022985 0.000788 0.501677 0.000009 0.000012 17 Cl 0.000000 -0.000000 -0.000000 0.000009 17.723021 0.010981 18 I 0.000001 -0.000000 -0.000000 0.000012 0.010981 53.629789 Mulliken charges: 1 1 C -0.050471 2 C 0.142997 3 C -0.050458 4 C -0.037545 5 C -0.021421 6 C -0.037562 7 H 0.126287 8 C -0.224038 9 H 0.219363 10 H 0.219343 11 H 0.126287 12 H 0.142725 13 N 0.178715 14 O -0.295329 15 O -0.295331 16 H 0.142729 17 Cl -0.672833 18 I -0.613459 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092258 2 C 0.142997 3 C 0.092267 4 C 0.088741 5 C -0.021421 6 C 0.088725 8 C 0.214668 13 N 0.178715 14 O -0.295329 15 O -0.295331 17 Cl -0.672833 18 I -0.613459 APT charges: 1 1 C 0.047550 2 C -0.345648 3 C 0.047551 4 C -0.193780 5 C 0.052768 6 C -0.193751 7 H 0.068661 8 C 2.015056 9 H -0.079486 10 H -0.079439 11 H 0.068654 12 H 0.116923 13 N 1.933908 14 O -0.956896 15 O -0.956899 16 H 0.116936 17 Cl -1.416684 18 I -1.245424 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.164485 2 C -0.345648 3 C 0.164474 4 C -0.125126 5 C 0.052768 6 C -0.125090 8 C 1.856131 13 N 1.933908 14 O -0.956896 15 O -0.956899 17 Cl -1.416684 18 I -1.245424 Electronic spatial extent (au): = 5342.5759 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6139 Y= -4.9520 Z= 0.0001 Tot= 6.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.6376 YY= -154.7903 ZZ= -98.7114 XY= -2.3412 XZ= 0.0015 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5912 YY= -18.7438 ZZ= 37.3350 XY= -2.3412 XZ= 0.0015 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 167.7382 YYY= -232.6208 ZZZ= -0.0022 XYY= 1.7245 XXY= 48.6166 XXZ= 0.0036 XZZ= 26.4935 YZZ= -12.9139 YYZ= -0.0173 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5259.0170 YYYY= -2475.3495 ZZZZ= -423.2731 XXXY= -251.2295 XXXZ= -0.0295 YYYX= -162.8323 YYYZ= -0.0401 ZZZX= -0.0020 ZZZY= -0.0262 XXYY= -1084.2944 XXZZ= -830.8992 YYZZ= -391.2441 XXYZ= 0.0000 YYXZ= -0.0016 ZZXY= -33.0665 N-N= 1.137463251510D+03 E-N=-2.092812596087D+04 KE= 7.851909574341D+03 Exact polarizability: 320.128 -36.337 277.007 0.003 -0.013 158.928 Approx polarizability: 355.025 -39.568 321.961 0.007 -0.024 222.240 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -281.3252 -6.1419 -2.2324 0.0174 0.0183 0.0186 Low frequencies --- 9.3435 31.3548 35.3216 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 297.8592475 550.8438347 57.8662603 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 -- -281.3252 31.1795 35.3201 Red. masses -- 12.4828 12.6646 19.8980 Frc consts -- 0.5821 0.0073 0.0146 IR Inten -- 1654.9462 0.0382 0.1724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.07 0.13 0.02 -0.13 -0.06 -0.00 2 6 0.01 -0.03 -0.00 -0.00 0.00 0.01 -0.16 0.02 -0.00 3 6 0.01 -0.02 -0.00 0.07 -0.13 0.02 -0.13 -0.06 0.00 4 6 -0.04 0.09 0.00 0.06 -0.11 0.03 -0.08 -0.17 -0.00 5 6 -0.10 0.23 0.00 -0.00 -0.00 0.04 -0.07 -0.19 -0.00 6 6 -0.04 0.09 -0.00 -0.06 0.11 0.03 -0.08 -0.17 -0.00 7 1 -0.06 0.14 -0.00 -0.11 0.19 0.04 -0.07 -0.21 0.00 8 6 -0.33 0.81 0.00 -0.00 -0.00 0.06 -0.09 -0.15 -0.00 9 1 -0.05 0.13 -0.00 0.00 0.02 0.07 -0.10 -0.12 -0.00 10 1 -0.05 0.13 0.00 -0.00 -0.02 0.07 -0.10 -0.12 -0.00 11 1 -0.06 0.14 0.00 0.11 -0.19 0.04 -0.07 -0.20 -0.00 12 1 0.03 -0.07 0.00 0.12 -0.23 0.01 -0.15 -0.00 0.00 13 7 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.24 0.23 0.00 14 8 0.00 -0.00 0.00 -0.23 0.52 -0.02 -0.28 0.31 -0.00 15 8 0.00 -0.00 0.00 0.23 -0.52 -0.02 -0.28 0.32 0.00 16 1 0.03 -0.07 -0.00 -0.12 0.23 0.01 -0.15 -0.00 -0.00 17 17 0.03 -0.22 0.00 -0.00 -0.00 0.13 -0.23 -0.19 -0.00 18 53 0.04 -0.05 -0.00 0.00 0.00 -0.05 0.23 0.02 0.00 4 5 6 A A A Frequencies -- 66.7602 72.5936 95.0099 Red. masses -- 4.2155 15.4871 8.1218 Frc consts -- 0.0111 0.0481 0.0432 IR Inten -- 0.0419 30.4137 16.6845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.02 -0.22 0.00 -0.00 0.07 0.07 -0.14 2 6 0.00 0.00 0.01 -0.21 -0.03 0.00 -0.00 -0.00 -0.09 3 6 0.10 -0.21 0.01 -0.22 -0.00 0.00 -0.07 -0.07 -0.14 4 6 0.10 -0.21 0.03 -0.22 0.02 0.00 -0.06 -0.07 -0.24 5 6 0.00 -0.00 0.04 -0.21 0.01 0.00 -0.00 -0.00 -0.29 6 6 -0.10 0.21 0.03 -0.23 0.02 -0.00 0.06 0.07 -0.24 7 1 -0.18 0.40 0.03 -0.23 0.02 0.00 0.12 0.12 -0.28 8 6 0.00 0.00 0.04 -0.17 -0.08 0.00 0.00 -0.00 -0.31 9 1 0.01 -0.01 0.05 -0.16 -0.12 0.00 -0.02 0.03 -0.32 10 1 -0.01 0.01 0.05 -0.16 -0.12 0.00 0.02 -0.03 -0.32 11 1 0.18 -0.40 0.03 -0.23 0.02 -0.00 -0.12 -0.12 -0.28 12 1 0.18 -0.38 0.01 -0.21 -0.01 0.00 -0.12 -0.12 -0.10 13 7 0.00 0.00 -0.01 -0.18 -0.14 -0.00 -0.00 -0.00 0.06 14 8 0.04 -0.13 -0.02 -0.16 -0.18 -0.00 0.11 0.04 0.13 15 8 -0.04 0.13 -0.02 -0.16 -0.18 0.00 -0.11 -0.04 0.13 16 1 -0.18 0.38 0.01 -0.22 -0.01 0.00 0.12 0.12 -0.10 17 17 -0.00 -0.00 0.04 0.44 0.14 0.00 0.00 -0.00 0.22 18 53 -0.00 -0.00 -0.03 0.09 0.03 -0.00 -0.00 0.00 0.05 7 8 9 A A A Frequencies -- 106.1829 136.7483 237.4213 Red. masses -- 20.9701 10.7000 5.5412 Frc consts -- 0.1393 0.1179 0.1840 IR Inten -- 12.1245 11.5395 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.25 -0.00 0.11 -0.31 0.00 -0.08 -0.03 -0.16 2 6 0.08 -0.20 0.00 0.10 -0.28 -0.00 -0.00 0.00 -0.20 3 6 0.10 -0.25 0.00 0.11 -0.31 -0.00 0.08 0.03 -0.16 4 6 0.10 -0.23 0.00 0.05 -0.17 -0.00 0.09 0.04 -0.02 5 6 0.07 -0.17 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.05 6 6 0.10 -0.23 -0.00 0.05 -0.17 0.00 -0.09 -0.04 -0.02 7 1 0.10 -0.24 -0.00 0.04 -0.14 0.00 -0.18 -0.07 0.03 8 6 0.04 -0.03 0.00 -0.11 0.21 0.00 0.00 -0.00 0.29 9 1 0.06 -0.10 0.00 -0.10 0.19 -0.00 0.18 0.06 0.41 10 1 0.06 -0.09 0.00 -0.10 0.19 0.00 -0.18 -0.06 0.41 11 1 0.10 -0.24 0.00 0.04 -0.14 -0.00 0.18 0.07 0.03 12 1 0.10 -0.24 0.00 0.12 -0.34 -0.00 0.16 0.07 -0.22 13 7 -0.01 0.04 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.01 14 8 -0.06 0.15 -0.00 -0.08 0.17 0.00 0.22 0.09 0.12 15 8 -0.06 0.15 0.00 -0.08 0.17 0.00 -0.22 -0.09 0.12 16 1 0.10 -0.24 -0.00 0.12 -0.34 0.00 -0.16 -0.06 -0.22 17 17 0.31 -0.38 -0.00 0.01 0.34 0.00 -0.00 -0.00 -0.03 18 53 -0.13 0.20 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 315.1462 367.4895 373.8326 Red. masses -- 6.2756 8.8839 2.7530 Frc consts -- 0.3672 0.7069 0.2267 IR Inten -- 93.5268 31.3092 2.3514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 -0.10 -0.04 0.07 0.05 0.02 0.02 2 6 -0.14 0.34 0.00 0.07 0.02 0.00 -0.00 -0.00 0.06 3 6 -0.04 0.09 -0.00 -0.10 -0.04 -0.07 -0.05 -0.02 0.02 4 6 0.11 -0.27 -0.00 -0.15 -0.06 -0.07 -0.04 -0.02 -0.14 5 6 0.09 -0.22 -0.00 -0.28 -0.11 -0.00 0.00 0.00 -0.15 6 6 0.11 -0.27 0.00 -0.15 -0.06 0.07 0.04 0.02 -0.14 7 1 0.18 -0.45 0.00 -0.07 -0.02 0.01 0.12 0.05 -0.19 8 6 -0.09 0.19 0.00 -0.33 -0.14 0.00 0.00 -0.00 0.23 9 1 -0.06 0.14 -0.00 -0.33 -0.15 0.00 0.34 0.14 0.46 10 1 -0.06 0.14 0.00 -0.33 -0.15 -0.00 -0.34 -0.14 0.46 11 1 0.18 -0.45 -0.00 -0.07 -0.02 -0.01 -0.12 -0.05 -0.19 12 1 -0.04 0.10 -0.00 -0.21 -0.08 0.00 -0.13 -0.06 0.07 13 7 -0.04 0.10 0.00 0.25 0.10 0.00 -0.00 -0.00 0.05 14 8 0.04 -0.09 0.00 0.31 0.13 0.03 -0.09 -0.04 0.00 15 8 0.04 -0.09 -0.00 0.31 0.13 -0.03 0.09 0.04 0.00 16 1 -0.04 0.10 0.00 -0.21 -0.08 -0.00 0.13 0.06 0.07 17 17 0.01 0.06 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 18 53 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 14 15 A A A Frequencies -- 416.6894 502.6981 534.1540 Red. masses -- 2.9180 3.1686 6.9220 Frc consts -- 0.2985 0.4718 1.1636 IR Inten -- 0.0011 65.7206 2.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.19 -0.00 0.05 -0.12 0.00 0.07 0.03 0.23 2 6 0.00 -0.00 0.00 -0.09 0.22 0.00 -0.00 0.00 0.17 3 6 -0.08 0.19 -0.00 0.05 -0.12 -0.00 -0.07 -0.03 0.23 4 6 0.08 -0.19 -0.00 -0.00 0.00 -0.00 -0.08 -0.03 -0.00 5 6 0.00 -0.00 -0.00 -0.11 0.27 0.00 -0.00 0.00 -0.08 6 6 -0.08 0.19 -0.00 -0.00 0.00 0.00 0.08 0.03 -0.00 7 1 -0.17 0.42 -0.00 0.12 -0.31 0.00 0.22 0.09 -0.09 8 6 -0.00 0.00 0.00 0.04 -0.08 -0.00 0.00 -0.00 0.04 9 1 0.02 -0.04 0.00 0.04 -0.08 0.00 0.14 0.06 0.13 10 1 -0.02 0.04 0.00 0.04 -0.08 -0.00 -0.14 -0.06 0.13 11 1 0.17 -0.42 -0.00 0.12 -0.31 -0.00 -0.22 -0.09 -0.09 12 1 -0.17 0.42 0.00 0.20 -0.50 -0.00 -0.23 -0.09 0.33 13 7 0.00 -0.00 0.00 -0.03 0.08 0.00 -0.00 0.00 -0.25 14 8 -0.00 0.01 0.00 0.01 -0.03 0.00 0.28 0.11 -0.13 15 8 0.00 -0.01 0.00 0.01 -0.03 -0.00 -0.28 -0.11 -0.13 16 1 0.17 -0.42 -0.00 0.20 -0.50 0.00 0.23 0.09 0.33 17 17 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 18 53 -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 -- 632.4784 644.0154 704.9705 Red. masses -- 6.3943 6.8563 3.8623 Frc consts -- 1.5071 1.6755 1.1309 IR Inten -- 18.6605 0.8438 28.9236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.07 -0.12 0.27 0.11 -0.20 0.06 -0.16 -0.00 2 6 -0.24 -0.10 -0.00 0.00 0.00 -0.11 -0.04 0.08 0.00 3 6 -0.17 -0.07 0.12 -0.27 -0.11 -0.20 0.06 -0.16 0.00 4 6 -0.14 -0.06 0.15 -0.27 -0.11 0.20 -0.05 0.11 0.00 5 6 0.15 0.06 0.00 -0.00 -0.00 0.11 0.09 -0.21 -0.00 6 6 -0.14 -0.06 -0.15 0.27 0.11 0.20 -0.05 0.11 -0.00 7 1 -0.34 -0.14 -0.03 0.18 0.07 0.26 -0.23 0.57 -0.00 8 6 0.31 0.13 0.00 -0.00 -0.00 0.07 -0.01 0.02 -0.00 9 1 0.32 0.15 -0.00 0.09 0.04 0.13 -0.02 0.03 -0.00 10 1 0.32 0.15 0.00 -0.09 -0.04 0.13 -0.02 0.03 0.00 11 1 -0.34 -0.14 0.03 -0.18 -0.07 0.26 -0.23 0.57 0.00 12 1 -0.06 -0.02 0.06 -0.17 -0.07 -0.26 0.01 -0.02 0.00 13 7 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.11 0.26 0.00 14 8 0.15 0.06 0.09 0.00 0.00 -0.03 0.03 -0.08 0.00 15 8 0.15 0.06 -0.09 -0.00 -0.00 -0.03 0.03 -0.08 -0.00 16 1 -0.06 -0.02 -0.06 0.17 0.07 -0.26 0.01 -0.02 -0.00 17 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 20 21 A A A Frequencies -- 753.6105 820.7000 836.8649 Red. masses -- 5.4755 5.8024 1.1390 Frc consts -- 1.8322 2.3026 0.4700 IR Inten -- 15.8568 112.8683 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.13 -0.06 0.20 0.02 -0.05 0.00 2 6 0.11 -0.27 -0.00 0.14 0.07 0.00 0.00 -0.00 -0.00 3 6 -0.02 0.05 -0.00 -0.13 -0.06 -0.20 -0.02 0.05 0.00 4 6 0.05 -0.12 -0.00 -0.09 -0.04 -0.15 -0.02 0.05 0.00 5 6 -0.10 0.24 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.05 -0.12 0.00 -0.09 -0.04 0.15 0.02 -0.05 0.00 7 1 0.03 -0.08 0.00 -0.07 -0.00 0.14 -0.15 0.37 0.00 8 6 0.02 -0.03 0.00 0.26 0.11 0.00 -0.00 -0.00 0.00 9 1 0.03 -0.07 0.00 0.29 0.14 0.01 -0.18 0.43 0.00 10 1 0.03 -0.07 -0.00 0.29 0.14 -0.01 0.18 -0.43 0.00 11 1 0.03 -0.08 -0.00 -0.07 -0.00 -0.14 0.15 -0.37 0.00 12 1 -0.21 0.51 0.00 -0.38 -0.15 -0.04 0.13 -0.33 -0.00 13 7 -0.14 0.36 0.00 0.18 0.07 0.00 -0.00 0.00 0.00 14 8 0.04 -0.10 -0.00 -0.06 -0.02 -0.19 -0.00 0.00 0.00 15 8 0.04 -0.10 0.00 -0.06 -0.02 0.19 0.00 -0.00 0.00 16 1 -0.21 0.51 0.00 -0.38 -0.15 0.04 -0.13 0.33 -0.00 17 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 53 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 -- 854.9029 870.1344 878.5619 Red. masses -- 1.0980 1.6964 8.8100 Frc consts -- 0.4728 0.7568 4.0065 IR Inten -- 0.0240 59.4395 35.5829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 -0.06 0.00 0.05 0.01 -0.24 2 6 0.00 0.00 -0.00 -0.04 0.11 0.00 -0.01 0.01 0.00 3 6 0.02 -0.04 0.00 0.02 -0.06 -0.00 0.05 0.01 0.24 4 6 0.02 -0.04 0.00 0.04 -0.09 -0.00 -0.05 -0.03 0.27 5 6 0.00 0.00 -0.00 -0.04 0.10 0.00 0.01 0.02 0.00 6 6 -0.02 0.04 0.00 0.04 -0.09 0.00 -0.05 -0.03 -0.27 7 1 0.10 -0.24 0.00 -0.19 0.49 0.00 -0.22 -0.05 -0.20 8 6 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.13 -0.06 -0.00 9 1 -0.22 0.54 0.01 0.04 -0.09 0.00 -0.18 -0.08 -0.02 10 1 0.22 -0.54 0.00 0.04 -0.09 -0.00 -0.18 -0.08 0.02 11 1 -0.10 0.24 0.00 -0.19 0.49 0.00 -0.22 -0.05 0.20 12 1 -0.11 0.28 0.00 -0.16 0.40 -0.00 0.17 0.11 0.17 13 7 0.00 -0.00 -0.00 0.03 -0.09 -0.00 0.29 0.11 0.00 14 8 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.06 -0.02 -0.32 15 8 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.06 -0.02 0.32 16 1 0.11 -0.28 -0.00 -0.16 0.40 0.00 0.17 0.11 -0.17 17 17 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 18 53 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 -- 949.4255 978.0385 998.8805 Red. masses -- 1.0524 1.3971 1.3292 Frc consts -- 0.5589 0.7874 0.7814 IR Inten -- 349.0286 2.7692 3.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.01 0.02 0.03 -0.08 -0.00 2 6 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.00 3 6 0.00 -0.01 -0.00 0.03 0.01 0.02 0.03 -0.08 0.00 4 6 0.00 -0.00 0.00 0.01 0.00 0.06 -0.03 0.07 -0.00 5 6 -0.01 0.02 0.00 -0.00 0.00 -0.05 0.01 -0.02 0.00 6 6 0.00 -0.00 -0.00 -0.01 -0.00 0.06 -0.03 0.07 0.00 7 1 0.00 0.01 -0.00 -0.03 -0.02 0.09 0.16 -0.41 0.00 8 6 0.02 -0.04 -0.00 -0.00 0.00 -0.15 -0.00 0.01 0.00 9 1 -0.28 0.65 -0.00 0.59 0.23 0.23 0.02 -0.04 -0.00 10 1 -0.28 0.65 0.00 -0.59 -0.23 0.23 0.02 -0.04 0.00 11 1 0.00 0.01 0.00 0.03 0.02 0.09 0.16 -0.41 -0.00 12 1 -0.02 0.05 -0.00 0.14 0.04 -0.05 -0.20 0.50 0.00 13 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.02 0.05 0.00 -0.14 -0.04 -0.05 -0.20 0.49 -0.00 17 17 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 53 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 -- 1001.2864 1027.7250 1116.9081 Red. masses -- 1.3646 2.7503 3.1096 Frc consts -- 0.8060 1.7115 2.2855 IR Inten -- 0.0012 3.7559 156.5960 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.00 0.02 0.01 -0.20 -0.00 -0.00 -0.05 2 6 -0.00 0.00 0.00 -0.04 -0.02 -0.00 0.33 0.14 0.00 3 6 -0.03 0.08 -0.00 0.02 0.01 0.20 -0.00 -0.00 0.05 4 6 0.03 -0.08 -0.00 0.03 0.01 -0.19 -0.06 -0.02 0.11 5 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.03 0.08 -0.00 0.03 0.01 0.19 -0.06 -0.02 -0.11 7 1 0.18 -0.45 -0.00 -0.22 -0.08 0.36 -0.06 -0.03 -0.12 8 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 9 1 -0.03 0.03 -0.00 0.02 0.01 0.01 0.01 0.01 -0.00 10 1 0.03 -0.03 -0.00 0.02 0.01 -0.01 0.01 0.01 0.00 11 1 -0.18 0.45 -0.00 -0.22 -0.08 -0.36 -0.06 -0.03 0.12 12 1 0.18 -0.46 0.00 -0.27 -0.11 0.39 -0.47 -0.19 0.37 13 7 0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 0.00 14 8 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.08 15 8 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.08 16 1 -0.18 0.47 0.00 -0.27 -0.11 -0.39 -0.47 -0.19 -0.37 17 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 53 -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 -- 1137.1253 1200.6394 1258.5526 Red. masses -- 1.2384 1.2552 3.3012 Frc consts -- 0.9435 1.0661 3.0808 IR Inten -- 9.6414 0.3779 103.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 -0.04 -0.02 -0.01 -0.08 -0.03 0.08 2 6 -0.00 -0.00 0.02 -0.08 -0.03 -0.00 -0.03 -0.01 -0.00 3 6 -0.05 -0.02 -0.03 -0.04 -0.02 0.01 -0.08 -0.03 -0.08 4 6 0.06 0.03 -0.02 0.06 0.02 0.01 0.07 0.03 0.02 5 6 0.00 -0.00 0.04 -0.03 -0.01 -0.00 0.34 0.14 0.00 6 6 -0.06 -0.03 -0.02 0.06 0.02 -0.01 0.07 0.03 -0.02 7 1 -0.39 -0.16 0.18 0.48 0.19 -0.27 -0.19 -0.07 0.16 8 6 -0.00 0.00 -0.03 0.01 0.00 0.00 -0.16 -0.06 -0.00 9 1 0.09 0.04 0.03 0.04 0.01 0.01 -0.37 -0.16 -0.11 10 1 -0.09 -0.04 0.03 0.04 0.01 -0.01 -0.37 -0.16 0.11 11 1 0.39 0.16 0.18 0.48 0.19 0.27 -0.19 -0.07 -0.16 12 1 -0.44 -0.18 0.21 -0.31 -0.13 0.19 -0.36 -0.14 0.08 13 7 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 14 8 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.00 -0.02 15 8 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 0.00 0.02 16 1 0.44 0.18 0.21 -0.31 -0.12 -0.19 -0.36 -0.14 -0.08 17 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 53 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 -- 1331.2038 1357.2271 1358.3666 Red. masses -- 1.3225 8.5965 12.6851 Frc consts -- 1.3808 9.3299 13.7904 IR Inten -- 0.0315 51.9583 1042.1620 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.21 -0.09 -0.15 0.03 0.01 0.01 2 6 0.00 -0.00 0.09 0.00 -0.00 0.40 -0.14 -0.06 0.00 3 6 -0.06 -0.02 0.02 0.21 0.09 -0.15 0.03 0.01 -0.01 4 6 -0.01 -0.00 -0.02 -0.24 -0.10 -0.20 -0.01 -0.00 0.01 5 6 -0.00 0.00 -0.10 0.00 -0.00 0.39 0.03 0.01 0.00 6 6 0.01 0.00 -0.02 0.24 0.10 -0.20 -0.01 -0.00 -0.01 7 1 -0.41 -0.17 0.24 -0.25 -0.10 0.10 0.07 0.03 -0.06 8 6 0.00 -0.00 0.03 -0.00 0.00 -0.07 -0.00 0.00 -0.00 9 1 -0.08 -0.04 -0.03 0.23 0.10 0.08 -0.10 -0.05 -0.06 10 1 0.08 0.04 -0.03 -0.23 -0.10 0.08 -0.10 -0.05 0.06 11 1 0.41 0.17 0.24 0.25 0.10 0.10 0.07 0.03 0.06 12 1 0.37 0.15 -0.25 0.04 0.02 -0.05 -0.17 -0.07 0.13 13 7 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.63 0.25 0.00 14 8 0.01 0.00 -0.01 0.04 0.01 -0.03 -0.24 -0.10 0.34 15 8 -0.01 -0.00 -0.01 -0.03 -0.01 -0.03 -0.24 -0.10 -0.34 16 1 -0.37 -0.15 -0.25 -0.04 -0.02 -0.05 -0.17 -0.07 -0.13 17 17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 53 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 -- 1447.3368 1472.4482 1522.2325 Red. masses -- 3.1616 1.2080 2.3921 Frc consts -- 3.9020 1.5431 3.2658 IR Inten -- 2.6555 7.1298 0.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 -0.03 -0.00 -0.00 0.01 -0.11 -0.04 -0.11 2 6 0.00 -0.00 0.15 -0.01 -0.00 -0.00 0.12 0.05 0.00 3 6 -0.16 -0.06 -0.03 -0.00 -0.00 -0.01 -0.11 -0.04 0.11 4 6 0.16 0.07 -0.05 0.01 0.01 0.01 -0.06 -0.02 -0.10 5 6 0.00 -0.00 0.20 0.03 0.01 -0.00 0.15 0.06 0.00 6 6 -0.16 -0.07 -0.05 0.01 0.01 -0.01 -0.06 -0.02 0.10 7 1 0.30 0.12 -0.36 -0.07 -0.03 0.03 0.40 0.16 -0.18 8 6 -0.00 0.00 -0.06 -0.12 -0.05 -0.00 -0.05 -0.02 -0.00 9 1 0.15 0.07 0.04 0.52 0.22 0.41 0.01 0.01 0.05 10 1 -0.15 -0.07 0.04 0.52 0.22 -0.41 0.01 0.01 -0.05 11 1 -0.30 -0.12 -0.36 -0.07 -0.03 -0.03 0.40 0.16 0.18 12 1 0.22 0.09 -0.29 -0.04 -0.02 0.01 0.39 0.16 -0.20 13 7 0.00 -0.00 0.04 0.01 0.00 -0.00 0.02 0.01 0.00 14 8 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.02 15 8 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 16 1 -0.22 -0.09 -0.29 -0.04 -0.02 -0.01 0.39 0.16 0.20 17 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 53 -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 -- 1563.7219 1632.7724 1634.4353 Red. masses -- 11.7515 5.7866 7.8609 Frc consts -- 16.9303 9.0893 12.3724 IR Inten -- 391.3048 28.3567 64.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.12 -0.26 -0.10 -0.06 -0.07 -0.03 -0.24 2 6 0.00 -0.00 0.14 0.12 0.05 -0.00 0.00 -0.00 0.45 3 6 0.09 0.04 -0.12 -0.26 -0.10 0.06 0.07 0.03 -0.24 4 6 0.04 0.02 0.14 0.29 0.12 0.08 0.10 0.04 0.19 5 6 -0.00 0.00 -0.27 -0.20 -0.08 0.00 -0.00 0.00 -0.29 6 6 -0.04 -0.02 0.14 0.29 0.12 -0.08 -0.10 -0.04 0.19 7 1 0.16 0.07 0.03 -0.29 -0.12 0.29 0.30 0.12 -0.05 8 6 -0.00 -0.00 0.04 0.03 0.01 -0.00 0.00 0.00 0.03 9 1 -0.11 -0.05 -0.04 -0.01 -0.00 -0.03 -0.10 -0.04 -0.03 10 1 0.11 0.05 -0.04 -0.01 -0.00 0.03 0.10 0.04 -0.03 11 1 -0.16 -0.07 0.03 -0.29 -0.12 -0.29 -0.30 -0.12 -0.05 12 1 -0.18 -0.07 0.05 0.19 0.08 -0.24 -0.25 -0.10 -0.07 13 7 0.00 -0.00 0.67 0.04 0.02 0.00 0.00 0.00 -0.28 14 8 0.13 0.05 -0.28 -0.01 -0.01 0.02 -0.03 -0.01 0.09 15 8 -0.13 -0.05 -0.28 -0.01 -0.01 -0.02 0.03 0.01 0.09 16 1 0.18 0.07 0.05 0.19 0.08 0.24 0.25 0.10 -0.06 17 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 53 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 -- 3194.4489 3195.0142 3230.2781 Red. masses -- 1.0908 1.0914 1.0928 Frc consts -- 6.5582 6.5641 6.7186 IR Inten -- 5.9956 1.7362 0.5097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.06 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.05 4 6 0.03 0.01 -0.05 0.03 0.01 -0.05 0.01 0.00 -0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.01 -0.05 0.03 0.01 0.05 -0.01 -0.00 -0.01 7 1 0.32 0.13 0.61 -0.32 -0.13 -0.60 0.05 0.02 0.10 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 11 1 -0.32 -0.13 0.60 -0.32 -0.13 0.60 -0.04 -0.02 0.08 12 1 -0.05 -0.02 -0.09 -0.06 -0.02 -0.11 0.30 0.12 0.54 13 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.05 0.02 -0.09 -0.06 -0.02 0.11 -0.36 -0.14 0.65 17 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 53 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 -- 3230.4678 3242.3965 3364.5670 Red. masses -- 1.0937 1.0531 1.1241 Frc consts -- 6.7247 6.5232 7.4973 IR Inten -- 1.4742 11.2717 9.1254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.06 -0.02 -0.10 0.01 0.00 0.02 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.00 0.00 -0.10 9 1 0.00 0.00 -0.01 0.33 0.14 -0.61 -0.33 -0.14 0.60 10 1 0.00 0.00 0.01 0.33 0.14 0.61 0.33 0.14 0.60 11 1 -0.06 -0.03 0.12 0.01 0.00 -0.02 0.00 0.00 0.00 12 1 0.36 0.14 0.65 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.30 0.12 -0.54 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 17 and mass 34.96885 Atom 18 has atomic number 53 and mass 126.90040 Molecular mass: 297.90911 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3005.717051 8004.956151 10090.648883 X 0.999042 0.043751 0.000004 Y -0.043751 0.999042 -0.000017 Z -0.000005 0.000016 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02882 0.01082 0.00858 Rotational constants (GHZ): 0.60044 0.22545 0.17885 1 imaginary frequencies ignored. Zero-point vibrational energy 315413.2 (Joules/Mol) 75.38555 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.86 50.82 96.05 104.45 136.70 (Kelvin) 152.77 196.75 341.60 453.43 528.74 537.86 599.52 723.27 768.53 910.00 926.59 1014.30 1084.28 1180.80 1204.06 1230.01 1251.93 1264.05 1366.01 1407.18 1437.17 1440.63 1478.67 1606.98 1636.07 1727.45 1810.78 1915.31 1952.75 1954.39 2082.39 2118.52 2190.15 2249.85 2349.20 2351.59 4596.10 4596.91 4647.65 4647.92 4665.09 4840.86 Zero-point correction= 0.120135 (Hartree/Particle) Thermal correction to Energy= 0.131857 Thermal correction to Enthalpy= 0.132801 Thermal correction to Gibbs Free Energy= 0.077416 Sum of electronic and zero-point Energies= -7855.398713 Sum of electronic and thermal Energies= -7855.386990 Sum of electronic and thermal Enthalpies= -7855.386046 Sum of electronic and thermal Free Energies= -7855.441431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.742 39.926 116.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.972 Rotational 0.889 2.981 33.851 Vibrational 80.964 33.964 39.745 Vibration 1 0.594 1.983 5.753 Vibration 2 0.594 1.982 5.506 Vibration 3 0.598 1.970 4.247 Vibration 4 0.599 1.967 4.082 Vibration 5 0.603 1.953 3.554 Vibration 6 0.605 1.944 3.338 Vibration 7 0.614 1.917 2.849 Vibration 8 0.656 1.783 1.822 Vibration 9 0.703 1.645 1.335 Vibration 10 0.740 1.539 1.090 Vibration 11 0.745 1.526 1.064 Vibration 12 0.780 1.434 0.903 Vibration 13 0.858 1.244 0.651 Vibration 14 0.889 1.174 0.578 Q Log10(Q) Ln(Q) Total Bot 0.245991D-35 -35.609081 -81.992940 Total V=0 0.445571D+20 19.648917 45.243303 Vib (Bot) 0.218213D-50 -50.661120 -116.651539 Vib (Bot) 1 0.663992D+01 0.822163 1.893100 Vib (Bot) 2 0.585994D+01 0.767894 1.768140 Vib (Bot) 3 0.309063D+01 0.490047 1.128375 Vib (Bot) 4 0.284004D+01 0.453324 1.043818 Vib (Bot) 5 0.216210D+01 0.334875 0.771079 Vib (Bot) 6 0.193039D+01 0.285646 0.657725 Vib (Bot) 7 0.148822D+01 0.172668 0.397582 Vib (Bot) 8 0.826842D+00 -0.082577 -0.190141 Vib (Bot) 9 0.598213D+00 -0.223144 -0.513809 Vib (Bot) 10 0.496259D+00 -0.304291 -0.700657 Vib (Bot) 11 0.485728D+00 -0.313607 -0.722107 Vib (Bot) 12 0.422455D+00 -0.374220 -0.861673 Vib (Bot) 13 0.326158D+00 -0.486572 -1.120374 Vib (Bot) 14 0.298246D+00 -0.525426 -1.209838 Vib (V=0) 0.395256D+05 4.596879 10.584704 Vib (V=0) 1 0.715872D+01 0.854835 1.968331 Vib (V=0) 2 0.638124D+01 0.804905 1.853362 Vib (V=0) 3 0.363081D+01 0.560004 1.289457 Vib (V=0) 4 0.338372D+01 0.529394 1.218975 Vib (V=0) 5 0.271916D+01 0.434435 1.000323 Vib (V=0) 6 0.249410D+01 0.396913 0.913927 Vib (V=0) 7 0.206997D+01 0.315964 0.727534 Vib (V=0) 8 0.146627D+01 0.166212 0.382718 Vib (V=0) 9 0.127965D+01 0.107092 0.246589 Vib (V=0) 10 0.120447D+01 0.080795 0.186037 Vib (V=0) 11 0.119709D+01 0.078126 0.179892 Vib (V=0) 12 0.115457D+01 0.062422 0.143732 Vib (V=0) 13 0.109697D+01 0.040197 0.092556 Vib (V=0) 14 0.108219D+01 0.034305 0.078991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.202106D+09 8.305580 19.124304 Rotational 0.557775D+07 6.746459 15.534295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007634 -0.000001773 -0.000009858 2 6 -0.000001586 -0.000000549 0.000004409 3 6 0.000009827 -0.000001920 -0.000005046 4 6 -0.000003013 0.000008423 0.000004856 5 6 0.000016561 -0.000009877 -0.000009525 6 6 -0.000003119 0.000005080 0.000000777 7 1 0.000001931 -0.000000833 -0.000000620 8 6 -0.000030330 -0.000030693 0.000016246 9 1 0.000011135 0.000000915 -0.000010601 10 1 0.000016629 0.000003449 -0.000000630 11 1 0.000001591 0.000000295 -0.000001383 12 1 -0.000000861 -0.000001159 -0.000001062 13 7 0.000032025 -0.000000374 -0.000022547 14 8 -0.000016775 -0.000002074 0.000043082 15 8 -0.000036353 -0.000003147 -0.000011495 16 1 0.000004199 -0.000001813 0.000002180 17 17 -0.000006582 0.000021848 0.000000322 18 53 -0.000002913 0.000014200 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043082 RMS 0.000013243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062918 RMS 0.000009464 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 --- -0.01310 0.00179 0.00435 0.00528 0.00992 Eigenvalues --- 0.01032 0.01231 0.01377 0.01542 0.01762 Eigenvalues --- 0.01776 0.01809 0.02073 0.02233 0.02513 Eigenvalues --- 0.02788 0.02816 0.06290 0.09445 0.10748 Eigenvalues --- 0.11088 0.11143 0.11207 0.11777 0.12505 Eigenvalues --- 0.16986 0.17272 0.19475 0.19573 0.22673 Eigenvalues --- 0.23943 0.28242 0.30446 0.33254 0.33719 Eigenvalues --- 0.34164 0.35963 0.36190 0.36577 0.37672 Eigenvalues --- 0.39055 0.41883 0.44325 0.45873 0.46316 Eigenvalues --- 0.51301 0.56577 0.75973 Eigenvectors required to have negative eigenvalues: R15 R16 D30 D33 D34 1 0.58640 -0.54660 -0.26258 0.26237 -0.26179 D29 R17 R19 R18 R20 1 0.26157 0.14904 0.14891 -0.12398 -0.12307 Angle between quadratic step and forces= 86.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025111 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 0.00001 0.00000 0.00002 0.00002 2.63377 R2 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61661 R3 2.04160 -0.00000 0.00000 -0.00001 -0.00001 2.04159 R4 2.63375 0.00001 0.00000 0.00002 0.00002 2.63377 R5 2.77917 0.00002 0.00000 0.00001 0.00001 2.77917 R6 2.61662 -0.00000 0.00000 -0.00001 -0.00001 2.61661 R7 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R8 2.65642 0.00000 0.00000 0.00001 0.00001 2.65643 R9 2.04648 0.00000 0.00000 0.00000 0.00000 2.04648 R10 2.65642 -0.00000 0.00000 0.00000 0.00000 2.65643 R11 2.74850 -0.00001 0.00000 -0.00004 -0.00004 2.74847 R12 2.04648 0.00000 0.00000 0.00000 0.00000 2.04648 R13 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R14 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R15 4.70407 -0.00001 0.00000 0.00067 0.00067 4.70474 R16 5.37229 0.00001 0.00000 -0.00100 -0.00100 5.37129 R17 4.97921 -0.00000 0.00000 0.00032 0.00032 4.97954 R18 5.56413 0.00000 0.00000 -0.00017 -0.00017 5.56396 R19 4.97955 -0.00001 0.00000 0.00007 0.00007 4.97962 R20 5.56434 -0.00000 0.00000 -0.00033 -0.00033 5.56400 R21 2.31814 -0.00001 0.00000 -0.00000 -0.00000 2.31814 R22 2.31814 -0.00001 0.00000 0.00000 0.00000 2.31814 A1 2.07073 0.00000 0.00000 0.00002 0.00002 2.07075 A2 2.09218 -0.00000 0.00000 -0.00001 -0.00001 2.09217 A3 2.12027 -0.00000 0.00000 -0.00001 -0.00001 2.12026 A4 2.13165 -0.00001 0.00000 -0.00004 -0.00004 2.13161 A5 2.07575 0.00001 0.00000 0.00004 0.00004 2.07579 A6 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07579 A7 2.07073 0.00001 0.00000 0.00003 0.00003 2.07075 A8 2.09219 -0.00000 0.00000 -0.00002 -0.00002 2.09217 A9 2.12026 -0.00000 0.00000 -0.00000 -0.00000 2.12026 A10 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A11 2.08878 0.00000 0.00000 0.00001 0.00001 2.08880 A12 2.08848 -0.00000 0.00000 -0.00002 -0.00002 2.08846 A13 2.08141 -0.00000 0.00000 -0.00002 -0.00002 2.08139 A14 2.10076 0.00000 0.00000 0.00001 0.00001 2.10076 A15 2.10076 0.00000 0.00000 0.00001 0.00001 2.10077 A16 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A17 2.08879 0.00000 0.00000 0.00001 0.00001 2.08880 A18 2.08848 -0.00000 0.00000 -0.00002 -0.00002 2.08846 A19 2.10660 0.00000 0.00000 0.00009 0.00009 2.10669 A20 2.10656 0.00001 0.00000 0.00013 0.00013 2.10669 A21 1.72674 -0.00000 0.00000 -0.00029 -0.00029 1.72645 A22 1.74687 0.00000 0.00000 -0.00003 -0.00003 1.74684 A23 2.07001 -0.00001 0.00000 -0.00022 -0.00022 2.06979 A24 2.80958 -0.00000 0.00000 0.00031 0.00031 2.80989 A25 2.45974 -0.00000 0.00000 -0.00012 -0.00012 2.45962 A26 2.45945 0.00000 0.00000 0.00010 0.00010 2.45956 A27 2.06023 0.00004 0.00000 0.00011 0.00011 2.06034 A28 2.06028 0.00002 0.00000 0.00005 0.00005 2.06034 A29 2.16268 -0.00006 0.00000 -0.00017 -0.00017 2.16251 A30 0.71612 -0.00000 0.00000 -0.00007 -0.00007 0.71604 A31 0.63801 -0.00000 0.00000 -0.00001 -0.00001 0.63800 D1 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D2 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D3 3.13922 -0.00000 0.00000 -0.00002 -0.00002 3.13920 D4 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D5 -0.00148 0.00000 0.00000 0.00003 0.00003 -0.00144 D6 3.14158 -0.00000 0.00000 -0.00005 -0.00005 3.14154 D7 3.14067 0.00000 0.00000 0.00005 0.00005 3.14072 D8 0.00055 -0.00000 0.00000 -0.00003 -0.00003 0.00052 D9 0.00182 -0.00000 0.00000 0.00001 0.00001 0.00184 D10 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D11 -3.14142 -0.00000 0.00000 0.00001 0.00001 -3.14141 D12 0.00074 -0.00000 0.00000 -0.00001 -0.00001 0.00074 D13 -0.00067 0.00000 0.00000 -0.00026 -0.00026 -0.00093 D14 3.14098 -0.00000 0.00000 -0.00027 -0.00027 3.14071 D15 -3.14066 0.00000 0.00000 -0.00026 -0.00026 -3.14092 D16 0.00098 -0.00000 0.00000 -0.00026 -0.00026 0.00072 D17 0.00148 -0.00000 0.00000 -0.00005 -0.00005 0.00143 D18 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D19 -3.14069 -0.00000 0.00000 -0.00004 -0.00004 -3.14073 D20 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D21 -0.00467 0.00000 0.00000 0.00008 0.00008 -0.00459 D22 -3.12147 0.00000 0.00000 -0.00002 -0.00002 -3.12149 D23 3.13833 0.00000 0.00000 0.00005 0.00005 3.13839 D24 0.02153 -0.00000 0.00000 -0.00005 -0.00005 0.02148 D25 0.00467 -0.00000 0.00000 -0.00007 -0.00007 0.00460 D26 -3.13839 -0.00000 0.00000 0.00001 0.00001 -3.13838 D27 3.12147 -0.00000 0.00000 0.00003 0.00003 3.12150 D28 -0.02159 0.00000 0.00000 0.00011 0.00011 -0.02148 D29 -0.01663 -0.00000 0.00000 0.00076 0.00076 -0.01587 D30 3.13250 0.00001 0.00000 -0.00006 -0.00006 3.13244 D31 1.55784 0.00000 0.00000 0.00042 0.00042 1.55826 D32 -1.58360 0.00000 0.00000 0.00031 0.00031 -1.58330 D33 -3.13315 -0.00000 0.00000 0.00066 0.00066 -3.13249 D34 0.01597 0.00000 0.00000 -0.00016 -0.00016 0.01581 D35 -1.55869 0.00000 0.00000 0.00032 0.00032 -1.55837 D36 1.58306 0.00000 0.00000 0.00020 0.00020 1.58326 D37 0.44505 0.00000 0.00000 -0.00050 -0.00050 0.44455 D38 0.12605 0.00000 0.00000 0.00059 0.00059 0.12664 D39 0.55979 0.00000 0.00000 0.00018 0.00018 0.55997 D40 -0.12432 -0.00000 0.00000 -0.00058 -0.00058 -0.12490 D41 -0.44513 -0.00000 0.00000 0.00056 0.00056 -0.44457 D42 -0.12600 -0.00001 0.00000 -0.00063 -0.00063 -0.12663 D43 0.12427 0.00001 0.00000 0.00062 0.00062 0.12489 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-6.171831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3847 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4707 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3847 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0804 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4057 -DE/DX = 0.0 ! ! R9 R(4,11) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4057 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4544 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0739 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0739 -DE/DX = 0.0 ! ! R15 R(8,17) 2.4893 -DE/DX = 0.0 ! ! R16 R(8,18) 2.8429 -DE/DX = 0.0 ! ! R17 R(9,17) 2.6349 -DE/DX = 0.0 ! ! R18 R(9,18) 2.9444 -DE/DX = 0.0 ! ! R19 R(10,17) 2.6351 -DE/DX = 0.0 ! ! R20 R(10,18) 2.9445 -DE/DX = 0.0 ! ! R21 R(13,14) 1.2267 -DE/DX = 0.0 ! ! R22 R(13,15) 1.2267 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6443 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8733 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.4824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1348 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.9315 -DE/DX = 0.0 ! ! A6 A(3,2,13) 118.9337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6439 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.8739 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.4821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6605 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.6785 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.661 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2557 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.3645 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6602 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6786 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.6611 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.6991 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.697 -DE/DX = 0.0 ! ! A21 A(5,8,17) 98.9347 -DE/DX = 0.0 ! ! A22 A(5,8,18) 100.0883 -DE/DX = 0.0 ! ! A23 A(9,8,10) 118.6026 -DE/DX = 0.0 ! ! A24 A(17,8,18) 160.977 -DE/DX = 0.0 ! ! A25 A(17,9,18) 140.9327 -DE/DX = 0.0 ! ! A26 A(17,10,18) 140.9162 -DE/DX = 0.0 ! ! A27 A(2,13,14) 118.0422 -DE/DX = 0.0 ! ! A28 A(2,13,15) 118.0455 -DE/DX = 0.0 ! ! A29 A(14,13,15) 123.9122 -DE/DX = -0.0001 ! ! A30 A(9,17,10) 41.0305 -DE/DX = 0.0 ! ! A31 A(9,18,10) 36.5551 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1047 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.9898 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.8639 -DE/DX = 0.0 ! ! D4 D(16,1,2,13) -0.0416 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0846 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9995 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.9474 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0315 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1045 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.8629 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.99 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0426 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) -0.0382 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) 179.9647 -DE/DX = 0.0 ! ! D15 D(3,2,13,14) -179.9467 -DE/DX = 0.0 ! ! D16 D(3,2,13,15) 0.0562 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0849 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) -179.9962 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9482 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) -0.0293 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2677 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -178.8473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.8133 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 1.2338 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.2676 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8165 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 178.8471 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -1.237 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -0.9528 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 179.4789 -DE/DX = 0.0 ! ! D31 D(4,5,8,17) 89.2574 -DE/DX = 0.0 ! ! D32 D(4,5,8,18) -90.7337 -DE/DX = 0.0 ! ! D33 D(6,5,8,9) -179.5165 -DE/DX = 0.0 ! ! D34 D(6,5,8,10) 0.9152 -DE/DX = 0.0 ! ! D35 D(6,5,8,17) -89.3063 -DE/DX = 0.0 ! ! D36 D(6,5,8,18) 90.7026 -DE/DX = 0.0 ! ! D37 D(8,9,17,18) 25.4996 -DE/DX = 0.0 ! ! D38 D(18,9,17,10) 7.2222 -DE/DX = 0.0 ! ! D39 D(10,9,18,8) 32.0734 -DE/DX = 0.0 ! ! D40 D(17,9,18,10) -7.1232 -DE/DX = 0.0 ! ! D41 D(8,10,17,18) -25.5042 -DE/DX = 0.0 ! ! D42 D(18,10,17,9) -7.2194 -DE/DX = 0.0 ! ! D43 D(17,10,18,9) 7.1201 -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 0.241193D+01 0.613050D+01 0.204492D+02 x -0.178825D+01 -0.454528D+01 -0.151614D+02 y 0.127887D+01 0.325058D+01 0.108428D+02 z 0.991979D+00 0.252136D+01 0.841035D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.252021D+03 0.373456D+02 0.415526D+02 aniso 0.157655D+03 0.233620D+02 0.259938D+02 xx 0.258422D+03 0.382942D+02 0.426081D+02 yx 0.359901D+02 0.533318D+01 0.593396D+01 yy 0.308096D+03 0.456551D+02 0.507981D+02 zx -0.551924D+02 -0.817867D+01 -0.910000D+01 zy -0.199795D+02 -0.296066D+01 -0.329418D+01 zz 0.189544D+03 0.280876D+02 0.312516D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00963232 -0.01603034 0.01016474 6 1.94701794 -1.40729776 1.09299077 6 4.34404260 -1.53198868 0.00884767 6 4.78493358 -0.22377927 -2.21396749 6 2.85475014 1.20348884 -3.35144999 6 0.45614383 1.28351786 -2.21265145 1 -1.04149063 2.37462511 -3.08136671 6 3.31752767 2.53459412 -5.71116667 1 5.14197886 2.46833836 -6.59753764 1 1.84563010 3.61506561 -6.59707508 1 6.63586287 -0.29873983 -3.08375449 1 5.80942692 -2.63523115 0.90528001 7 1.46558036 -2.79181787 3.45415220 8 -0.65548449 -2.66213425 4.38045392 8 3.20901597 -4.00729450 4.37979318 1 -1.84283046 0.02931552 0.90762982 17 2.12981283 -0.87978769 -8.72108837 53 4.96862610 7.27905946 -3.80711494 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.241193D+01 0.613050D+01 0.204492D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.241193D+01 0.613050D+01 0.204492D+02 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 0.252021D+03 0.373456D+02 0.415526D+02 aniso 0.157655D+03 0.233620D+02 0.259938D+02 xx 0.178439D+03 0.264419D+02 0.294205D+02 yx 0.561011D+02 0.831332D+01 0.924981D+01 yy 0.320238D+03 0.474544D+02 0.528001D+02 zx -0.311116D+01 -0.461027D+00 -0.512961D+00 zy -0.892415D+01 -0.132242D+01 -0.147139D+01 zz 0.257386D+03 0.381406D+02 0.424372D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\Gen\C7H6Cl1I1N1O2(1-)\ESSELMAN\07-Apr -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl chloride iodide (acetone) C s\\-1,1\C,-0.0094628439,-0.005360782,0.0029309706\C,-0.0072704278,-0.0 026744678,1.39664497\C,1.1740850327,-0.006371444,2.1361333126\C,2.3814 627124,-0.0107058626,1.4582743786\C,2.4145714387,-0.0095710089,0.05294 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IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 36 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 18.8 seconds. File lengths (MBytes): RWF= 279 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 7 13:40:19 2025.