Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513584/Gau-22248.inp" -scrdir="/scratch/webmo-13362/513584/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22249. 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 5-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C7H5O3Cl mcPBA syn syn conformer 2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 9 B9 8 A8 5 D7 0 H 10 B10 9 A9 8 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 Cl 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39583 B2 1.39631 B3 1.39125 B4 1.40217 B5 1.39228 B6 1.08435 B7 1.48239 B8 1.35566 B9 1.4398 B10 0.99159 B11 1.21949 B12 1.08318 B13 1.75535 B14 1.08481 B15 1.08585 A1 119.25549 A2 121.35659 A3 118.73654 A4 120.43532 A5 121.34604 A6 117.50046 A7 112.49722 A8 111.11674 A9 99.92483 A10 126.01752 A11 120.87074 A12 119.27334 A13 120.88913 A14 119.53183 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 0. D7 180. D8 0. D9 -180. D10 180. D11 -180. D12 180. D13 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 estimate D2E/DX2 ! ! R2 R(1,6) 1.3923 estimate D2E/DX2 ! ! R3 R(1,16) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.3963 estimate D2E/DX2 ! ! R5 R(2,15) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.3912 estimate D2E/DX2 ! ! R7 R(3,14) 1.7553 estimate D2E/DX2 ! ! R8 R(4,5) 1.4022 estimate D2E/DX2 ! ! R9 R(4,13) 1.0832 estimate D2E/DX2 ! ! R10 R(5,6) 1.4008 estimate D2E/DX2 ! ! R11 R(5,8) 1.4824 estimate D2E/DX2 ! ! R12 R(6,7) 1.0843 estimate D2E/DX2 ! ! R13 R(8,9) 1.3557 estimate D2E/DX2 ! ! R14 R(8,12) 1.2195 estimate D2E/DX2 ! ! R15 R(9,10) 1.4398 estimate D2E/DX2 ! ! R16 R(10,11) 0.9916 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4353 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.5318 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0328 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2555 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.8891 estimate D2E/DX2 ! ! A6 A(3,2,15) 119.8554 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3566 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.3701 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.2733 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.7365 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.3927 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.8707 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5722 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.9274 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.5005 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6439 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.346 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.0101 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.4972 estimate D2E/DX2 ! ! A20 A(5,8,12) 126.0175 estimate D2E/DX2 ! ! A21 A(9,8,12) 121.4853 estimate D2E/DX2 ! ! A22 A(8,9,10) 111.1167 estimate D2E/DX2 ! ! A23 A(9,10,11) 99.9248 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 0.0 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= 80 maximum allowed number of steps= 100. 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 1.395830 3 6 0 1.218212 0.000000 2.078214 4 6 0 2.430430 0.000000 1.395501 5 6 0 2.414490 0.000000 -0.006577 6 6 0 1.200426 0.000000 -0.705281 7 1 0 1.217662 0.000000 -1.789492 8 6 0 3.663633 0.000000 -0.804785 9 8 0 3.426325 0.000000 -2.139516 10 8 0 4.657903 0.000000 -2.885335 11 1 0 5.310051 0.000000 -2.138372 12 8 0 4.799021 0.000000 -0.359746 13 1 0 3.366413 0.000000 1.940679 14 17 0 1.221722 0.000000 3.833560 15 1 0 -0.930940 0.000000 1.952746 16 1 0 -0.944777 0.000000 -0.535222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395830 0.000000 3 C 2.408945 1.396312 0.000000 4 C 2.802573 2.430430 1.391248 0.000000 5 C 2.414499 2.792222 2.403630 1.402169 0.000000 6 C 1.392280 2.419853 2.783552 2.434378 1.400763 7 H 2.164482 3.410128 3.867706 3.408077 2.147366 8 C 3.750985 4.273747 3.780446 2.522310 1.482395 9 O 4.039459 4.923248 4.760778 3.672621 2.360770 10 O 5.479163 6.326487 6.038899 4.825681 3.649678 11 H 5.724446 6.378654 5.875607 4.558561 3.595667 12 O 4.812486 5.110054 4.331957 2.948070 2.410543 13 H 3.885740 3.410220 2.152600 1.083182 2.167479 14 Cl 4.023529 2.726744 1.755349 2.721233 4.021113 15 H 2.163300 1.084806 2.152811 3.407247 3.876964 16 H 1.085848 2.149782 3.392428 3.888408 3.400608 6 7 8 9 10 6 C 0.000000 7 H 1.084348 0.000000 8 C 2.465216 2.636745 0.000000 9 O 2.647953 2.236227 1.355662 0.000000 10 O 4.087393 3.610559 2.305919 1.439803 0.000000 11 H 4.352329 4.107234 2.118761 1.883726 0.991589 12 O 3.615146 3.856204 1.219494 2.247637 2.529528 13 H 3.419445 4.304801 2.761506 4.080635 4.995834 14 Cl 4.538891 5.623053 5.241868 6.366939 7.546582 15 H 3.407027 4.315186 5.358552 5.977655 7.392036 16 H 2.151933 2.499866 4.616287 4.656210 6.075612 11 12 13 14 15 11 H 0.000000 12 O 1.850584 0.000000 13 H 4.518450 2.710041 0.000000 14 Cl 7.237293 5.511886 2.860542 0.000000 15 H 7.462387 6.179003 4.297370 2.858569 0.000000 16 H 6.457009 5.746478 4.971564 4.876471 2.488006 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271964 -0.307923 0.000000 2 6 0 1.803060 -1.622636 0.000000 3 6 0 0.426408 -1.856127 0.000000 4 6 0 -0.486018 -0.805865 -0.000000 5 6 0 0.000000 0.509378 -0.000000 6 6 0 1.378227 0.759634 0.000000 7 1 0 1.726215 1.786626 0.000000 8 6 0 -0.908406 1.680827 -0.000000 9 8 0 -0.236510 2.858271 -0.000000 10 8 0 -1.145970 3.974476 -0.000000 11 1 0 -2.011148 3.490000 -0.000000 12 8 0 -2.127316 1.643065 -0.000000 13 1 0 -1.550750 -1.004933 -0.000000 14 17 0 -0.166577 -3.508283 0.000000 15 1 0 2.492812 -2.459920 0.000000 16 1 0 3.341635 -0.121187 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3119548 0.4824869 0.3991810 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.0409312659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.57D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.539442961 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0062 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56277 -19.26237 -19.22519 -19.16961 -10.34582 Alpha occ. eigenvalues -- -10.27470 -10.23797 -10.23011 -10.22907 -10.22375 Alpha occ. eigenvalues -- -10.22284 -9.47906 -7.24313 -7.23328 -7.23294 Alpha occ. eigenvalues -- -1.18193 -1.06236 -0.95124 -0.91063 -0.85790 Alpha occ. eigenvalues -- -0.79047 -0.75922 -0.67704 -0.63018 -0.61961 Alpha occ. eigenvalues -- -0.56149 -0.52622 -0.50513 -0.49223 -0.48472 Alpha occ. eigenvalues -- -0.47279 -0.45467 -0.43202 -0.41644 -0.41184 Alpha occ. eigenvalues -- -0.39481 -0.38338 -0.38029 -0.34868 -0.32769 Alpha occ. eigenvalues -- -0.31438 -0.29273 -0.28236 -0.26602 Alpha virt. eigenvalues -- -0.07306 -0.03250 -0.00782 0.01810 0.03225 Alpha virt. eigenvalues -- 0.09877 0.12215 0.14242 0.14276 0.14926 Alpha virt. eigenvalues -- 0.17269 0.21855 0.24168 0.25111 0.26680 Alpha virt. eigenvalues -- 0.28079 0.32850 0.36755 0.38358 0.39508 Alpha virt. eigenvalues -- 0.41776 0.43111 0.48757 0.49373 0.50338 Alpha virt. eigenvalues -- 0.52403 0.53311 0.54051 0.57286 0.57804 Alpha virt. eigenvalues -- 0.58028 0.58933 0.60335 0.61041 0.62826 Alpha virt. eigenvalues -- 0.64815 0.66957 0.71476 0.73316 0.73656 Alpha virt. eigenvalues -- 0.74201 0.79029 0.80196 0.81197 0.82722 Alpha virt. eigenvalues -- 0.84724 0.85975 0.86523 0.87831 0.88245 Alpha virt. eigenvalues -- 0.90667 0.91146 0.93355 0.93913 0.95185 Alpha virt. eigenvalues -- 0.95925 1.00284 1.04274 1.04668 1.07138 Alpha virt. eigenvalues -- 1.08527 1.09632 1.17494 1.18569 1.21357 Alpha virt. eigenvalues -- 1.21626 1.26083 1.26875 1.34515 1.35278 Alpha virt. eigenvalues -- 1.36676 1.39169 1.42112 1.43105 1.43818 Alpha virt. eigenvalues -- 1.44684 1.45315 1.51777 1.53064 1.55012 Alpha virt. eigenvalues -- 1.62967 1.70041 1.71714 1.74286 1.74364 Alpha virt. eigenvalues -- 1.79286 1.80601 1.85842 1.86025 1.89046 Alpha virt. eigenvalues -- 1.90198 1.94254 1.98272 2.00219 2.01982 Alpha virt. eigenvalues -- 2.05147 2.11095 2.11593 2.12314 2.12681 Alpha virt. eigenvalues -- 2.17330 2.24030 2.25025 2.26746 2.30459 Alpha virt. eigenvalues -- 2.36332 2.43727 2.45430 2.48483 2.53641 Alpha virt. eigenvalues -- 2.58217 2.59194 2.62361 2.68062 2.70467 Alpha virt. eigenvalues -- 2.71501 2.72972 2.81481 2.88184 2.94557 Alpha virt. eigenvalues -- 2.99773 3.09902 3.18926 3.37831 3.56024 Alpha virt. eigenvalues -- 3.92385 4.03256 4.07370 4.08179 4.21992 Alpha virt. eigenvalues -- 4.25645 4.32161 4.40214 4.50690 4.68587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884537 0.524248 -0.020950 -0.038368 -0.013499 0.504680 2 C 0.524248 4.915341 0.522107 -0.045908 -0.031692 -0.035067 3 C -0.020950 0.522107 4.979057 0.474403 -0.012180 -0.036452 4 C -0.038368 -0.045908 0.474403 5.078516 0.485859 -0.079351 5 C -0.013499 -0.031692 -0.012180 0.485859 4.903787 0.507220 6 C 0.504680 -0.035067 -0.036452 -0.079351 0.507220 5.000343 7 H -0.039293 0.004241 0.000302 0.005223 -0.033175 0.357854 8 C 0.004549 0.000549 0.006017 -0.037464 0.324998 -0.043063 9 O 0.000459 -0.000005 -0.000037 0.004321 -0.074873 -0.004875 10 O -0.000001 0.000000 0.000000 -0.000004 0.002465 0.000075 11 H 0.000004 0.000000 -0.000001 -0.000125 0.002704 -0.000004 12 O -0.000074 -0.000002 0.000591 0.003391 -0.074556 0.003599 13 H 0.000145 0.004170 -0.042189 0.359737 -0.036157 0.005006 14 Cl 0.004427 -0.066498 0.244839 -0.066976 0.004121 0.000530 15 H -0.037290 0.362714 -0.041517 0.004462 0.000412 0.004451 16 H 0.361559 -0.040996 0.004282 0.000912 0.003209 -0.035777 7 8 9 10 11 12 1 C -0.039293 0.004549 0.000459 -0.000001 0.000004 -0.000074 2 C 0.004241 0.000549 -0.000005 0.000000 0.000000 -0.000002 3 C 0.000302 0.006017 -0.000037 0.000000 -0.000001 0.000591 4 C 0.005223 -0.037464 0.004321 -0.000004 -0.000125 0.003391 5 C -0.033175 0.324998 -0.074873 0.002465 0.002704 -0.074556 6 C 0.357854 -0.043063 -0.004875 0.000075 -0.000004 0.003599 7 H 0.528413 -0.014306 0.011405 -0.000184 0.000040 0.000169 8 C -0.014306 4.439490 0.204793 -0.023047 -0.008271 0.526919 9 O 0.011405 0.204793 8.169815 0.081618 -0.028724 -0.083286 10 O -0.000184 -0.023047 0.081618 8.146148 0.196823 -0.023421 11 H 0.000040 -0.008271 -0.028724 0.196823 0.346873 0.057349 12 O 0.000169 0.526919 -0.083286 -0.023421 0.057349 8.088852 13 H -0.000131 -0.007166 0.000164 0.000002 -0.000023 0.007749 14 Cl 0.000010 -0.000112 0.000000 -0.000000 -0.000000 0.000001 15 H -0.000129 0.000006 0.000000 -0.000000 0.000000 -0.000000 16 H -0.004343 -0.000188 -0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000145 0.004427 -0.037290 0.361559 2 C 0.004170 -0.066498 0.362714 -0.040996 3 C -0.042189 0.244839 -0.041517 0.004282 4 C 0.359737 -0.066976 0.004462 0.000912 5 C -0.036157 0.004121 0.000412 0.003209 6 C 0.005006 0.000530 0.004451 -0.035777 7 H -0.000131 0.000010 -0.000129 -0.004343 8 C -0.007166 -0.000112 0.000006 -0.000188 9 O 0.000164 0.000000 0.000000 -0.000000 10 O 0.000002 -0.000000 -0.000000 -0.000000 11 H -0.000023 -0.000000 0.000000 -0.000000 12 O 0.007749 0.000001 -0.000000 0.000000 13 H 0.521497 -0.000445 -0.000146 0.000016 14 Cl -0.000445 16.882572 -0.000324 -0.000147 15 H -0.000146 -0.000324 0.545333 -0.005392 16 H 0.000016 -0.000147 -0.005392 0.562043 Mulliken charges: 1 1 C -0.135133 2 C -0.113203 3 C -0.078270 4 C -0.148626 5 C 0.041356 6 C -0.149171 7 H 0.183906 8 C 0.626297 9 O -0.280774 10 O -0.380473 11 H 0.433357 12 O -0.507280 13 H 0.187771 14 Cl -0.001996 15 H 0.167417 16 H 0.154823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019689 2 C 0.054214 3 C -0.078270 4 C 0.039145 5 C 0.041356 6 C 0.034735 8 C 0.626297 9 O -0.280774 10 O 0.052884 12 O -0.507280 14 Cl -0.001996 Electronic spatial extent (au): = 2482.7947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1379 Y= -0.9441 Z= 0.0000 Tot= 2.3371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4595 YY= -76.9013 ZZ= -69.8900 XY= -1.7956 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2908 YY= -7.1511 ZZ= -0.1397 XY= -1.7956 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4658 YYY= -5.9062 ZZZ= -0.0000 XYY= -7.7814 XXY= 7.5852 XXZ= 0.0000 XZZ= -8.1875 YZZ= 8.8287 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -661.1327 YYYY= -2410.1026 ZZZZ= -66.5423 XXXY= 175.2488 XXXZ= -0.0000 YYYX= 171.5174 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -428.8764 XXZZ= -136.5289 YYZZ= -395.4495 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 68.5448 N-N= 6.420409312659D+02 E-N=-3.533870236685D+03 KE= 9.496761741662D+02 Symmetry A' KE= 8.839845574244D+02 Symmetry A" KE= 6.569161674182D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861756 -0.000000000 -0.000276982 2 6 -0.000067626 -0.000000000 -0.000201506 3 6 0.000185132 -0.000000000 -0.000701921 4 6 0.003879163 0.000000000 -0.002236292 5 6 -0.005515484 -0.000000000 -0.009349567 6 6 -0.004646500 -0.000000000 0.002734608 7 1 -0.002815354 -0.000000000 0.001350947 8 6 0.005968754 0.000000000 0.011552713 9 8 0.001200078 0.000000000 -0.002220895 10 8 -0.000061959 0.000000000 0.000480110 11 1 0.000242114 0.000000000 0.000417649 12 8 0.001050359 0.000000000 -0.000359123 13 1 0.001509672 0.000000000 -0.001182061 14 17 0.000083645 0.000000000 -0.000122898 15 1 -0.000012460 -0.000000000 -0.000003885 16 1 -0.000137778 -0.000000000 0.000119103 ------------------------------------------------------------------- Cartesian Forces: Max 0.011552713 RMS 0.002734768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021059078 RMS 0.003683924 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00768 0.00999 0.01396 0.01750 0.02081 Eigenvalues --- 0.02125 0.02136 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23486 Eigenvalues --- 0.23501 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29975 0.34297 0.35297 0.35420 Eigenvalues --- 0.35474 0.35613 0.39613 0.41782 0.42328 Eigenvalues --- 0.45656 0.45882 0.46468 0.47019 0.49198 Eigenvalues --- 0.53834 0.95608 RFO step: Lambda=-3.69944403D-03 EMin= 7.68291998D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07848359 RMS(Int)= 0.00146785 Iteration 2 RMS(Cart)= 0.00270017 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 ClnCor: largest displacement from symmetrization is 7.54D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 -0.00054 0.00000 -0.00104 -0.00104 2.63669 R2 2.63103 0.00051 0.00000 0.00145 0.00145 2.63248 R3 2.05196 0.00006 0.00000 0.00017 0.00017 2.05213 R4 2.63865 -0.00009 0.00000 -0.00047 -0.00047 2.63818 R5 2.04999 0.00001 0.00000 0.00002 0.00002 2.05001 R6 2.62908 -0.00041 0.00000 -0.00123 -0.00123 2.62785 R7 3.31713 -0.00012 0.00000 -0.00040 -0.00040 3.31673 R8 2.64972 -0.00385 0.00000 -0.00854 -0.00854 2.64118 R9 2.04692 0.00071 0.00000 0.00197 0.00197 2.04889 R10 2.64706 0.00564 0.00000 0.01258 0.01257 2.65963 R11 2.80132 0.00176 0.00000 0.00509 0.00509 2.80641 R12 2.04912 -0.00140 0.00000 -0.00389 -0.00389 2.04523 R13 2.56183 0.00106 0.00000 0.00196 0.00196 2.56379 R14 2.30451 0.00085 0.00000 0.00088 0.00088 2.30539 R15 2.72083 -0.00031 0.00000 -0.00078 -0.00078 2.72005 R16 1.87383 0.00047 0.00000 0.00096 0.00096 1.87479 A1 2.10199 -0.00021 0.00000 -0.00002 -0.00002 2.10197 A2 2.08622 -0.00007 0.00000 -0.00107 -0.00106 2.08516 A3 2.09497 0.00028 0.00000 0.00109 0.00109 2.09606 A4 2.08140 -0.00010 0.00000 -0.00089 -0.00089 2.08051 A5 2.10991 0.00004 0.00000 0.00039 0.00039 2.11030 A6 2.09187 0.00006 0.00000 0.00051 0.00051 2.09238 A7 2.11807 0.00056 0.00000 0.00093 0.00094 2.11901 A8 2.08340 -0.00014 0.00000 0.00008 0.00008 2.08348 A9 2.08171 -0.00042 0.00000 -0.00101 -0.00102 2.08070 A10 2.07234 0.00128 0.00000 0.00459 0.00459 2.07693 A11 2.10125 0.00119 0.00000 0.00884 0.00884 2.11009 A12 2.10959 -0.00246 0.00000 -0.01343 -0.01343 2.09616 A13 2.10438 -0.00121 0.00000 -0.00455 -0.00454 2.09984 A14 2.12803 -0.01984 0.00000 -0.07834 -0.07834 2.04969 A15 2.05077 0.02106 0.00000 0.08289 0.08289 2.13366 A16 2.08818 -0.00030 0.00000 -0.00006 -0.00006 2.08812 A17 2.11789 -0.00271 0.00000 -0.01745 -0.01745 2.10044 A18 2.07712 0.00301 0.00000 0.01751 0.01752 2.09463 A19 1.96345 0.00384 0.00000 0.01514 0.01514 1.97859 A20 2.19942 -0.00109 0.00000 -0.00431 -0.00431 2.19511 A21 2.12032 -0.00275 0.00000 -0.01083 -0.01083 2.10949 A22 1.93935 -0.00252 0.00000 -0.00992 -0.00992 1.92944 A23 1.74402 -0.00017 0.00000 -0.00106 -0.00106 1.74296 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021059 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.254869 0.001800 NO RMS Displacement 0.079100 0.001200 NO Predicted change in Energy=-1.876878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051158 -0.000000 0.019314 2 6 0 -0.000659 -0.000000 1.413678 3 6 0 1.241800 -0.000000 2.050302 4 6 0 2.427992 0.000000 1.324551 5 6 0 2.368001 -0.000000 -0.071811 6 6 0 1.123620 -0.000000 -0.729335 7 1 0 1.082791 -0.000000 -1.810852 8 6 0 3.655433 0.000000 -0.812081 9 8 0 3.501053 0.000000 -2.159967 10 8 0 4.782617 0.000000 -2.815284 11 1 0 5.378939 0.000000 -2.022408 12 8 0 4.767040 0.000000 -0.309453 13 1 0 3.388477 0.000000 1.827557 14 17 0 1.310540 0.000000 3.804091 15 1 0 -0.910616 -0.000000 2.004281 16 1 0 -1.015299 -0.000000 -0.480380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395278 0.000000 3 C 2.407624 1.396064 0.000000 4 C 2.801755 2.430286 1.390599 0.000000 5 C 2.420875 2.795931 2.402435 1.397651 0.000000 6 C 1.393047 2.420023 2.782149 2.433072 1.407417 7 H 2.152986 3.401685 3.864427 3.411792 2.162413 8 C 3.798689 4.280305 3.744177 2.464104 1.485086 9 O 4.167429 5.003291 4.778137 3.646002 2.375752 10 O 5.603599 6.384657 6.017584 4.762614 3.654724 11 H 5.801257 6.383319 5.805419 4.462087 3.587558 12 O 4.829402 5.069530 4.242141 2.853264 2.410780 13 H 3.885978 3.414313 2.158202 1.084225 2.156147 14 Cl 4.022282 2.726411 1.755135 2.719709 4.017567 15 H 2.163045 1.084819 2.152907 3.407101 3.880656 16 H 1.085939 2.148709 3.390995 3.887677 3.407881 6 7 8 9 10 6 C 0.000000 7 H 1.082287 0.000000 8 C 2.533165 2.759716 0.000000 9 O 2.774688 2.443332 1.356698 0.000000 10 O 4.211821 3.833744 2.298557 1.439391 0.000000 11 H 4.447446 4.301354 2.106031 1.882918 0.992095 12 O 3.667535 3.978429 1.219961 2.242126 2.505880 13 H 3.415739 4.307460 2.653103 3.989113 4.847639 14 Cl 4.537278 5.619560 5.177602 6.353608 7.474720 15 H 3.407458 4.304522 5.364764 6.066612 7.459296 16 H 2.153359 2.484379 4.682496 4.818553 6.250409 11 12 13 14 15 11 H 0.000000 12 O 1.818965 0.000000 13 H 4.334071 2.543079 0.000000 14 Cl 7.106333 5.372954 2.867840 0.000000 15 H 7.468114 6.130998 4.302723 2.858819 0.000000 16 H 6.577548 5.784865 4.971903 4.875061 2.486865 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357641 -0.001068 0.000000 2 6 0 2.042795 -1.360359 0.000000 3 6 0 0.701913 -1.748986 0.000000 4 6 0 -0.324545 -0.810823 -0.000000 5 6 0 -0.000000 0.548624 0.000000 6 6 0 1.346745 0.957403 0.000000 7 1 0 1.592581 2.011401 0.000000 8 6 0 -1.123087 1.520301 -0.000000 9 8 0 -0.715098 2.814200 -0.000000 10 8 0 -1.848587 3.701359 -0.000000 11 1 0 -2.584859 3.036411 -0.000000 12 8 0 -2.310015 1.238329 -0.000000 13 1 0 -1.363182 -1.121916 -0.000000 14 17 0 0.300781 -3.457667 0.000000 15 1 0 2.823774 -2.113290 0.000000 16 1 0 3.399239 0.306077 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2203647 0.4897175 0.4012245 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 641.9483482003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.57D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997115 -0.000000 -0.000000 -0.075901 Ang= -8.71 deg. 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") 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.541143962 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088949 0.000000000 -0.000450193 2 6 0.000447840 0.000000000 0.000936164 3 6 -0.000643892 -0.000000000 0.000548305 4 6 0.001062371 0.000000000 0.002335039 5 6 -0.003899108 -0.000000000 -0.006504676 6 6 0.002886384 0.000000000 0.001769964 7 1 0.000192841 0.000000000 -0.001285080 8 6 0.000657115 0.000000000 0.001620745 9 8 -0.001641206 -0.000000000 0.001388890 10 8 -0.000391757 -0.000000000 -0.001955844 11 1 0.000066192 0.000000000 0.000086109 12 8 -0.000028658 0.000000000 0.002227711 13 1 0.000012534 -0.000000000 -0.000714858 14 17 -0.000081883 -0.000000000 0.000215531 15 1 0.000009745 0.000000000 0.000007877 16 1 0.000262533 0.000000000 -0.000225684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504676 RMS 0.001427029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004967223 RMS 0.001296083 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-03 DEPred=-1.88D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6344D-01 Trust test= 9.06D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00999 0.01394 0.01748 0.02081 Eigenvalues --- 0.02125 0.02135 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.15590 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.19325 0.22057 Eigenvalues --- 0.23501 0.23574 0.25000 0.25000 0.25000 Eigenvalues --- 0.29961 0.30736 0.35014 0.35298 0.35420 Eigenvalues --- 0.35599 0.36097 0.39635 0.41833 0.43118 Eigenvalues --- 0.45854 0.46448 0.47013 0.49089 0.49200 Eigenvalues --- 0.53825 0.95597 RFO step: Lambda=-3.65187855D-04 EMin= 7.68291998D-03 Quartic linear search produced a step of -0.05032. Iteration 1 RMS(Cart)= 0.01253641 RMS(Int)= 0.00011398 Iteration 2 RMS(Cart)= 0.00016543 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 4.96D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00131 0.00005 0.00253 0.00258 2.63927 R2 2.63248 -0.00060 -0.00007 -0.00117 -0.00124 2.63123 R3 2.05213 -0.00013 -0.00001 -0.00032 -0.00033 2.05180 R4 2.63818 -0.00045 0.00002 -0.00080 -0.00078 2.63740 R5 2.05001 -0.00000 -0.00000 -0.00001 -0.00001 2.05000 R6 2.62785 0.00023 0.00006 0.00046 0.00053 2.62838 R7 3.31673 0.00021 0.00002 0.00061 0.00063 3.31736 R8 2.64118 0.00205 0.00043 0.00305 0.00348 2.64465 R9 2.04889 -0.00032 -0.00010 -0.00056 -0.00066 2.04823 R10 2.65963 -0.00424 -0.00063 -0.00717 -0.00780 2.65183 R11 2.80641 -0.00284 -0.00026 -0.00711 -0.00736 2.79904 R12 2.04523 0.00128 0.00020 0.00284 0.00304 2.04827 R13 2.56379 0.00070 -0.00010 0.00153 0.00143 2.56522 R14 2.30539 0.00089 -0.00004 0.00102 0.00097 2.30636 R15 2.72005 0.00056 0.00004 0.00123 0.00127 2.72132 R16 1.87479 0.00011 -0.00005 0.00035 0.00030 1.87509 A1 2.10197 0.00077 0.00000 0.00299 0.00299 2.10496 A2 2.08516 -0.00006 0.00005 0.00030 0.00036 2.08552 A3 2.09606 -0.00072 -0.00005 -0.00329 -0.00335 2.09271 A4 2.08051 0.00007 0.00004 0.00059 0.00063 2.08114 A5 2.11030 -0.00002 -0.00002 -0.00023 -0.00025 2.11005 A6 2.09238 -0.00005 -0.00003 -0.00036 -0.00038 2.09199 A7 2.11901 -0.00116 -0.00005 -0.00357 -0.00362 2.11539 A8 2.08348 0.00043 -0.00000 0.00130 0.00130 2.08478 A9 2.08070 0.00073 0.00005 0.00227 0.00232 2.08302 A10 2.07693 -0.00027 -0.00023 -0.00010 -0.00032 2.07661 A11 2.11009 0.00079 -0.00044 0.00552 0.00507 2.11516 A12 2.09616 -0.00052 0.00068 -0.00542 -0.00475 2.09141 A13 2.09984 0.00144 0.00023 0.00448 0.00470 2.10454 A14 2.04969 -0.00133 0.00394 -0.01627 -0.01233 2.03736 A15 2.13366 -0.00011 -0.00417 0.01179 0.00762 2.14128 A16 2.08812 -0.00084 0.00000 -0.00439 -0.00438 2.08373 A17 2.10044 0.00067 0.00088 0.00115 0.00203 2.10247 A18 2.09463 0.00018 -0.00088 0.00323 0.00235 2.09699 A19 1.97859 -0.00497 -0.00076 -0.01664 -0.01740 1.96119 A20 2.19511 0.00013 0.00022 -0.00013 0.00008 2.19519 A21 2.10949 0.00484 0.00055 0.01677 0.01732 2.12680 A22 1.92944 0.00493 0.00050 0.01727 0.01777 1.94721 A23 1.74296 0.00000 0.00005 -0.00014 -0.00009 1.74288 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004967 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.055630 0.001800 NO RMS Displacement 0.012580 0.001200 NO Predicted change in Energy=-1.887843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045513 -0.000000 0.016212 2 6 0 0.001489 -0.000000 1.412064 3 6 0 1.241556 -0.000000 2.052439 4 6 0 2.427663 0.000000 1.326013 5 6 0 2.366515 0.000000 -0.072141 6 6 0 1.128372 -0.000000 -0.732612 7 1 0 1.089194 -0.000000 -1.815799 8 6 0 3.659016 0.000000 -0.795580 9 8 0 3.496673 0.000000 -2.143291 10 8 0 4.762997 0.000000 -2.829005 11 1 0 5.377907 0.000000 -2.050252 12 8 0 4.765250 0.000000 -0.280015 13 1 0 3.390596 0.000000 1.823549 14 17 0 1.307014 -0.000000 3.806688 15 1 0 -0.910108 -0.000000 2.000124 16 1 0 -1.008048 -0.000000 -0.486191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396643 0.000000 3 C 2.408893 1.395653 0.000000 4 C 2.798602 2.427699 1.390879 0.000000 5 C 2.413646 2.792170 2.404032 1.399490 0.000000 6 C 1.392388 2.422705 2.787349 2.434356 1.403289 7 H 2.154954 3.406201 3.871237 3.415037 2.161456 8 C 3.792432 4.272142 3.735682 2.453036 1.481190 9 O 4.148558 4.985665 4.763370 3.630268 2.359432 10 O 5.587220 6.376411 6.019056 4.766335 3.652865 11 H 5.803771 6.394803 5.825931 4.483649 3.602972 12 O 4.819874 5.055348 4.225725 2.836130 2.407725 13 H 3.882436 3.413996 2.161195 1.083874 2.154619 14 Cl 4.024554 2.727384 1.755470 2.722058 4.020927 15 H 2.164124 1.084815 2.152300 3.405164 3.876924 16 H 1.085764 2.150008 3.391955 3.884352 3.399870 6 7 8 9 10 6 C 0.000000 7 H 1.083896 0.000000 8 C 2.531427 2.764929 0.000000 9 O 2.756603 2.429651 1.357454 0.000000 10 O 4.195874 3.810959 2.313783 1.440063 0.000000 11 H 4.449126 4.295116 2.128095 1.883534 0.992255 12 O 3.664931 3.983970 1.220475 2.254126 2.548991 13 H 3.413446 4.305962 2.632847 3.968258 4.850747 14 Cl 4.542814 5.626705 5.168441 6.340098 7.481726 15 H 3.409288 4.307956 5.356571 6.048769 7.450141 16 H 2.150585 2.483201 4.677308 4.799843 6.228462 11 12 13 14 15 11 H 0.000000 12 O 1.873257 0.000000 13 H 4.353819 2.512897 0.000000 14 Cl 7.132735 5.353553 2.876482 0.000000 15 H 7.479618 6.116267 4.304327 2.859948 0.000000 16 H 6.574702 5.776978 4.968196 4.877327 2.488243 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351533 0.008639 -0.000000 2 6 0 2.040751 -1.352987 -0.000000 3 6 0 0.701767 -1.746649 -0.000000 4 6 0 -0.325109 -0.808528 0.000000 5 6 0 0.000000 0.552676 0.000000 6 6 0 1.340904 0.966435 -0.000000 7 1 0 1.584728 2.022550 -0.000000 8 6 0 -1.131907 1.508034 0.000000 9 8 0 -0.717001 2.800525 0.000000 10 8 0 -1.830358 3.713880 0.000000 11 1 0 -2.581757 3.065829 0.000000 12 8 0 -2.315822 1.211545 0.000000 13 1 0 -1.364904 -1.114484 0.000000 14 17 0 0.304916 -3.456673 -0.000000 15 1 0 2.824327 -2.103208 -0.000000 16 1 0 3.391861 0.319448 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2186049 0.4909528 0.4019956 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.0166974466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000534 Ang= -0.06 deg. 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") 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.541246678 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087914 -0.000000000 0.000428033 2 6 -0.000053243 -0.000000000 -0.000219493 3 6 0.000230120 0.000000000 0.000097623 4 6 -0.000436951 -0.000000000 0.001568240 5 6 -0.001570311 -0.000000000 -0.001233447 6 6 0.000933208 0.000000000 0.000229148 7 1 0.000119855 0.000000000 -0.000002493 8 6 0.002393166 0.000000000 0.000221288 9 8 -0.000917437 -0.000000000 0.000385398 10 8 0.000804972 0.000000000 0.002603235 11 1 -0.000202855 -0.000000000 -0.000687721 12 8 -0.000955403 -0.000000000 -0.002968535 13 1 -0.000074210 -0.000000000 -0.000268427 14 17 -0.000059360 -0.000000000 -0.000071299 15 1 -0.000068061 -0.000000000 -0.000095422 16 1 -0.000055578 -0.000000000 0.000013871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968535 RMS 0.000821753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863308 RMS 0.000876702 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-1.89D-04 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 6.1123D-01 1.1305D-01 Trust test= 5.44D-01 RLast= 3.77D-02 DXMaxT set to 3.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00999 0.01400 0.01750 0.02081 Eigenvalues --- 0.02125 0.02135 0.02141 0.02157 0.02160 Eigenvalues --- 0.02171 0.02177 0.02278 0.14606 0.16000 Eigenvalues --- 0.16000 0.16023 0.16075 0.18580 0.22118 Eigenvalues --- 0.23503 0.23658 0.25000 0.25000 0.27768 Eigenvalues --- 0.29974 0.33332 0.35296 0.35420 0.35477 Eigenvalues --- 0.35634 0.39412 0.41143 0.42561 0.44485 Eigenvalues --- 0.45866 0.46409 0.46992 0.47455 0.49572 Eigenvalues --- 0.59151 0.98093 RFO step: Lambda=-5.32451985D-05 EMin= 7.68291998D-03 Quartic linear search produced a step of -0.31135. Iteration 1 RMS(Cart)= 0.00479574 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.65D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 -0.00027 -0.00080 0.00071 -0.00009 2.63918 R2 2.63123 0.00026 0.00039 -0.00024 0.00015 2.63138 R3 2.05180 0.00004 0.00010 -0.00006 0.00004 2.05183 R4 2.63740 0.00009 0.00024 -0.00020 0.00004 2.63744 R5 2.05000 0.00001 0.00000 0.00001 0.00001 2.05001 R6 2.62838 -0.00009 -0.00016 0.00015 -0.00002 2.62836 R7 3.31736 -0.00007 -0.00020 0.00011 -0.00008 3.31727 R8 2.64465 0.00126 -0.00108 0.00349 0.00241 2.64706 R9 2.04823 -0.00019 0.00021 -0.00066 -0.00045 2.04777 R10 2.65183 -0.00095 0.00243 -0.00492 -0.00249 2.64934 R11 2.79904 0.00120 0.00229 -0.00092 0.00138 2.80042 R12 2.04827 -0.00000 -0.00095 0.00135 0.00041 2.04867 R13 2.56522 -0.00225 -0.00044 -0.00217 -0.00261 2.56260 R14 2.30636 -0.00212 -0.00030 -0.00106 -0.00136 2.30501 R15 2.72132 -0.00038 -0.00040 -0.00008 -0.00048 2.72085 R16 1.87509 -0.00067 -0.00009 -0.00078 -0.00087 1.87422 A1 2.10496 0.00015 -0.00093 0.00155 0.00062 2.10558 A2 2.08552 -0.00011 -0.00011 -0.00015 -0.00026 2.08525 A3 2.09271 -0.00004 0.00104 -0.00140 -0.00036 2.09235 A4 2.08114 0.00003 -0.00020 0.00028 0.00009 2.08123 A5 2.11005 -0.00013 0.00008 -0.00061 -0.00053 2.10952 A6 2.09199 0.00011 0.00012 0.00033 0.00045 2.09244 A7 2.11539 -0.00013 0.00113 -0.00183 -0.00070 2.11469 A8 2.08478 -0.00003 -0.00040 0.00044 0.00004 2.08481 A9 2.08302 0.00016 -0.00072 0.00139 0.00066 2.08368 A10 2.07661 0.00001 0.00010 -0.00002 0.00008 2.07669 A11 2.11516 0.00021 -0.00158 0.00282 0.00125 2.11641 A12 2.09141 -0.00021 0.00148 -0.00280 -0.00132 2.09009 A13 2.10454 -0.00019 -0.00146 0.00160 0.00013 2.10467 A14 2.03736 0.00083 0.00384 -0.00223 0.00161 2.03897 A15 2.14128 -0.00064 -0.00237 0.00063 -0.00174 2.13954 A16 2.08373 0.00013 0.00136 -0.00158 -0.00022 2.08351 A17 2.10247 0.00006 -0.00063 0.00141 0.00077 2.10324 A18 2.09699 -0.00019 -0.00073 0.00018 -0.00055 2.09643 A19 1.96119 0.00048 0.00542 -0.00633 -0.00091 1.96028 A20 2.19519 0.00240 -0.00003 0.00645 0.00642 2.20161 A21 2.12680 -0.00288 -0.00539 -0.00012 -0.00551 2.12129 A22 1.94721 -0.00486 -0.00553 -0.00521 -0.01074 1.93647 A23 1.74288 0.00050 0.00003 0.00205 0.00208 1.74495 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.024864 0.001800 NO RMS Displacement 0.004801 0.001200 NO Predicted change in Energy=-5.166304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044453 -0.000000 0.016427 2 6 0 0.002131 -0.000000 1.412244 3 6 0 1.241969 -0.000000 2.053109 4 6 0 2.427841 0.000000 1.326315 5 6 0 2.366307 0.000000 -0.073095 6 6 0 1.129259 -0.000000 -0.732819 7 1 0 1.090562 -0.000000 -1.816238 8 6 0 3.658106 0.000000 -0.799276 9 8 0 3.492219 0.000000 -2.145162 10 8 0 4.763756 0.000000 -2.820623 11 1 0 5.373770 0.000000 -2.038614 12 8 0 4.767909 0.000000 -0.293172 13 1 0 3.391335 0.000000 1.822240 14 17 0 1.306809 -0.000000 3.807337 15 1 0 -0.909959 -0.000000 1.999548 16 1 0 -1.006989 -0.000000 -0.486019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396594 0.000000 3 C 2.408932 1.395674 0.000000 4 C 2.797864 2.427232 1.390871 0.000000 5 C 2.412422 2.792054 2.405178 1.400763 0.000000 6 C 1.392469 2.423162 2.788206 2.434409 1.401971 7 H 2.155672 3.407020 3.872308 3.415254 2.160109 8 C 3.791347 4.272818 3.738157 2.455950 1.481918 9 O 4.144939 4.983559 4.763308 3.630985 2.358206 10 O 5.582806 6.371047 6.013006 4.759579 3.646459 11 H 5.794854 6.384585 5.814978 4.472275 3.592783 12 O 4.822311 5.061728 4.235244 2.845814 2.411665 13 H 3.881443 3.413913 2.161729 1.083634 2.154757 14 Cl 4.024538 2.727389 1.755426 2.722532 4.022473 15 H 2.163763 1.084820 2.152594 3.405019 3.876825 16 H 1.085784 2.149820 3.391899 3.883634 3.398475 6 7 8 9 10 6 C 0.000000 7 H 1.084111 0.000000 8 C 2.529720 2.761610 0.000000 9 O 2.752870 2.424077 1.356070 0.000000 10 O 4.191478 3.808036 2.303975 1.439810 0.000000 11 H 4.440830 4.288976 2.116473 1.884565 0.991794 12 O 3.665115 3.980278 1.219756 2.248833 2.527454 13 H 3.412523 4.304890 2.635055 3.968685 4.841458 14 Cl 4.543626 5.627731 5.171990 6.340998 7.475315 15 H 3.409434 4.308400 5.357298 6.046305 7.444803 16 H 2.150457 2.483788 4.675600 4.795375 6.225099 11 12 13 14 15 11 H 0.000000 12 O 1.847602 0.000000 13 H 4.340074 2.523872 0.000000 14 Cl 7.121468 5.365947 2.878516 0.000000 15 H 7.469404 6.123296 4.304947 2.860447 0.000000 16 H 6.566934 5.778117 4.967224 4.877147 2.487461 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350330 0.009166 0.000000 2 6 0 2.040621 -1.352655 -0.000000 3 6 0 0.701960 -1.747488 -0.000000 4 6 0 -0.325069 -0.809546 -0.000000 5 6 0 0.000000 0.552976 0.000000 6 6 0 1.339488 0.966854 0.000000 7 1 0 1.582374 2.023406 0.000000 8 6 0 -1.131159 1.510348 0.000000 9 8 0 -0.713743 2.800576 0.000000 10 8 0 -1.834598 3.704312 0.000000 11 1 0 -2.581491 3.051774 0.000000 12 8 0 -2.316647 1.223253 0.000000 13 1 0 -1.364962 -1.114315 -0.000000 14 17 0 0.306545 -3.457800 -0.000000 15 1 0 2.825187 -2.101849 -0.000000 16 1 0 3.390515 0.320519 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2211929 0.4909353 0.4020688 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.2345445754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000097 Ang= -0.01 deg. 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") 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') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -955.541294300 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293521 -0.000000000 0.000391428 2 6 -0.000138593 0.000000000 -0.000385044 3 6 0.000438184 -0.000000000 -0.000001149 4 6 -0.000426152 -0.000000000 0.000517532 5 6 -0.000061350 -0.000000000 0.000325126 6 6 0.000289391 -0.000000000 -0.000227011 7 1 -0.000018391 -0.000000000 0.000150021 8 6 0.000042879 -0.000000000 0.000225683 9 8 0.000606917 -0.000000000 -0.000039915 10 8 0.000144870 0.000000000 -0.000502642 11 1 -0.000174619 0.000000000 -0.000036505 12 8 -0.000346727 0.000000000 -0.000225641 13 1 0.000052275 -0.000000000 -0.000055769 14 17 -0.000024328 0.000000000 -0.000105977 15 1 -0.000036856 0.000000000 -0.000059734 16 1 -0.000053978 0.000000000 0.000029598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606917 RMS 0.000216101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117957 RMS 0.000204934 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.76D-05 DEPred=-5.17D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 6.1123D-01 4.5297D-02 Trust test= 9.22D-01 RLast= 1.51D-02 DXMaxT set to 3.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00768 0.00999 0.01395 0.01750 0.02081 Eigenvalues --- 0.02125 0.02135 0.02141 0.02157 0.02160 Eigenvalues --- 0.02171 0.02177 0.02278 0.15020 0.15998 Eigenvalues --- 0.16000 0.16031 0.16144 0.20772 0.22145 Eigenvalues --- 0.23509 0.23669 0.24788 0.25000 0.28051 Eigenvalues --- 0.30000 0.34706 0.35297 0.35420 0.35585 Eigenvalues --- 0.35920 0.39099 0.41554 0.42485 0.44074 Eigenvalues --- 0.45324 0.45938 0.47053 0.47718 0.49365 Eigenvalues --- 0.63936 0.95993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.43670735D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93974 0.06026 Iteration 1 RMS(Cart)= 0.00180089 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 -0.00037 0.00001 -0.00074 -0.00073 2.63845 R2 2.63138 0.00027 -0.00001 0.00052 0.00051 2.63190 R3 2.05183 0.00003 -0.00000 0.00009 0.00009 2.05192 R4 2.63744 0.00024 -0.00000 0.00045 0.00044 2.63789 R5 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R6 2.62836 -0.00024 0.00000 -0.00045 -0.00045 2.62792 R7 3.31727 -0.00011 0.00001 -0.00032 -0.00032 3.31696 R8 2.64706 0.00027 -0.00014 0.00082 0.00068 2.64774 R9 2.04777 0.00002 0.00003 -0.00001 0.00002 2.04779 R10 2.64934 0.00003 0.00015 -0.00019 -0.00004 2.64931 R11 2.80042 0.00052 -0.00008 0.00158 0.00150 2.80192 R12 2.04867 -0.00015 -0.00002 -0.00034 -0.00036 2.04831 R13 2.56260 0.00050 0.00016 0.00040 0.00056 2.56316 R14 2.30501 -0.00041 0.00008 -0.00057 -0.00049 2.30452 R15 2.72085 0.00023 0.00003 0.00040 0.00043 2.72127 R16 1.87422 -0.00014 0.00005 -0.00036 -0.00031 1.87391 A1 2.10558 -0.00007 -0.00004 -0.00023 -0.00026 2.10532 A2 2.08525 -0.00002 0.00002 -0.00018 -0.00016 2.08509 A3 2.09235 0.00009 0.00002 0.00041 0.00043 2.09278 A4 2.08123 0.00005 -0.00001 0.00014 0.00014 2.08137 A5 2.10952 -0.00010 0.00003 -0.00052 -0.00049 2.10903 A6 2.09244 0.00004 -0.00003 0.00038 0.00035 2.09279 A7 2.11469 0.00006 0.00004 0.00012 0.00016 2.11485 A8 2.08481 -0.00007 -0.00000 -0.00021 -0.00022 2.08460 A9 2.08368 0.00000 -0.00004 0.00009 0.00005 2.08374 A10 2.07669 -0.00001 -0.00000 -0.00003 -0.00003 2.07666 A11 2.11641 0.00008 -0.00008 0.00053 0.00045 2.11686 A12 2.09009 -0.00007 0.00008 -0.00050 -0.00042 2.08967 A13 2.10467 -0.00012 -0.00001 -0.00039 -0.00040 2.10428 A14 2.03897 0.00038 -0.00010 0.00171 0.00162 2.04059 A15 2.13954 -0.00027 0.00011 -0.00133 -0.00122 2.13832 A16 2.08351 0.00008 0.00001 0.00037 0.00039 2.08390 A17 2.10324 -0.00006 -0.00005 -0.00021 -0.00026 2.10298 A18 2.09643 -0.00002 0.00003 -0.00016 -0.00013 2.09630 A19 1.96028 0.00031 0.00005 0.00113 0.00118 1.96146 A20 2.20161 -0.00008 -0.00039 0.00063 0.00024 2.20186 A21 2.12129 -0.00022 0.00033 -0.00176 -0.00143 2.11986 A22 1.93647 0.00112 0.00065 0.00204 0.00268 1.93915 A23 1.74495 -0.00022 -0.00013 -0.00085 -0.00097 1.74398 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.008122 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-3.718428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044395 0.000000 0.016740 2 6 0 0.001460 0.000000 1.412194 3 6 0 1.241089 -0.000000 2.053974 4 6 0 2.427352 -0.000000 1.328273 5 6 0 2.366902 0.000000 -0.071544 6 6 0 1.130127 0.000000 -0.731739 7 1 0 1.092001 0.000000 -1.814987 8 6 0 3.658785 -0.000000 -0.799188 9 8 0 3.493332 0.000000 -2.145425 10 8 0 4.763488 0.000000 -2.823959 11 1 0 5.374466 -0.000000 -2.042912 12 8 0 4.768898 -0.000000 -0.294386 13 1 0 3.390676 -0.000000 1.824553 14 17 0 1.304402 -0.000000 3.808091 15 1 0 -0.911217 0.000000 1.998582 16 1 0 -1.006796 0.000000 -0.486065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396207 0.000000 3 C 2.408898 1.395909 0.000000 4 C 2.798151 2.427343 1.390634 0.000000 5 C 2.412912 2.792273 2.405261 1.401122 0.000000 6 C 1.392739 2.422878 2.787922 2.434429 1.401952 7 H 2.155602 3.406461 3.871833 3.415150 2.159853 8 C 3.792002 4.273902 3.739758 2.458153 1.482710 9 O 4.146139 4.984959 4.765244 3.633578 2.360048 10 O 5.584380 6.373531 6.016770 4.764300 3.649577 11 H 5.797087 6.388032 5.819732 4.477764 3.596072 12 O 4.823338 5.063682 4.237951 2.848834 2.412311 13 H 3.881739 3.414209 2.161795 1.083644 2.154831 14 Cl 4.024126 2.727266 1.755259 2.722226 4.022496 15 H 2.163118 1.084819 2.153019 3.405196 3.877046 16 H 1.085831 2.149411 3.391871 3.883967 3.399069 6 7 8 9 10 6 C 0.000000 7 H 1.083919 0.000000 8 C 2.529557 2.760476 0.000000 9 O 2.753769 2.423960 1.356365 0.000000 10 O 4.192695 3.807603 2.306526 1.440036 0.000000 11 H 4.442251 4.288527 2.119059 1.883926 0.991630 12 O 3.664960 3.978920 1.219499 2.247980 2.529579 13 H 3.412434 4.304667 2.637404 3.971304 4.846986 14 Cl 4.543173 5.627088 5.173987 6.343166 7.479930 15 H 3.409067 4.307690 5.358399 6.047549 7.447092 16 H 2.150999 2.484147 4.676077 4.796314 6.225908 11 12 13 14 15 11 H 0.000000 12 O 1.850421 0.000000 13 H 4.346574 2.527725 0.000000 14 Cl 7.127387 5.369641 2.878708 0.000000 15 H 7.472850 6.125472 4.305411 2.860645 0.000000 16 H 6.568431 5.778874 4.967566 4.876618 2.486484 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349965 0.004155 -0.000000 2 6 0 2.038231 -1.356806 0.000000 3 6 0 0.698788 -1.749814 0.000000 4 6 0 -0.326895 -0.810752 0.000000 5 6 0 0.000000 0.551702 -0.000000 6 6 0 1.340161 0.963330 -0.000000 7 1 0 1.584635 2.019319 -0.000000 8 6 0 -1.128984 1.512859 -0.000000 9 8 0 -0.709264 2.802651 -0.000000 10 8 0 -1.826308 3.711450 -0.000000 11 1 0 -2.575311 3.061585 -0.000000 12 8 0 -2.315117 1.229549 -0.000000 13 1 0 -1.367315 -1.113754 0.000000 14 17 0 0.301364 -3.459488 0.000000 15 1 0 2.822000 -2.106831 0.000000 16 1 0 3.390729 0.313738 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2228693 0.4904080 0.4017698 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.1054717500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000980 Ang= 0.11 deg. 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") 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') 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. SCF Done: E(RB3LYP) = -955.541297443 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125804 0.000000000 0.000150548 2 6 -0.000078266 0.000000000 -0.000163227 3 6 0.000230192 -0.000000000 -0.000008755 4 6 -0.000103252 0.000000000 0.000072735 5 6 -0.000030206 0.000000000 0.000014014 6 6 0.000169872 -0.000000000 -0.000092547 7 1 -0.000013091 0.000000000 0.000012577 8 6 0.000257069 -0.000000000 0.000006731 9 8 -0.000211513 0.000000000 -0.000226862 10 8 -0.000042229 -0.000000000 0.000133642 11 1 -0.000000929 0.000000000 -0.000001881 12 8 -0.000083252 0.000000000 0.000138627 13 1 0.000038847 -0.000000000 -0.000010595 14 17 -0.000012246 0.000000000 -0.000027524 15 1 0.000000787 -0.000000000 0.000004074 16 1 0.000004021 -0.000000000 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257069 RMS 0.000090119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259299 RMS 0.000061829 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.14D-06 DEPred=-3.72D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-03 DXNew= 6.1123D-01 1.4139D-02 Trust test= 8.45D-01 RLast= 4.71D-03 DXMaxT set to 3.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00768 0.00999 0.01395 0.01750 0.02081 Eigenvalues --- 0.02125 0.02135 0.02141 0.02157 0.02160 Eigenvalues --- 0.02171 0.02177 0.02278 0.14584 0.15968 Eigenvalues --- 0.16004 0.16023 0.16091 0.19911 0.22088 Eigenvalues --- 0.23503 0.23601 0.24886 0.26625 0.29834 Eigenvalues --- 0.30433 0.35293 0.35419 0.35459 0.35652 Eigenvalues --- 0.37342 0.39214 0.40551 0.42940 0.44288 Eigenvalues --- 0.45827 0.46644 0.47160 0.47758 0.49366 Eigenvalues --- 0.62819 0.95441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.72150432D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90090 0.09408 0.00502 Iteration 1 RMS(Cart)= 0.00031516 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63845 -0.00010 0.00007 -0.00032 -0.00025 2.63820 R2 2.63190 0.00010 -0.00005 0.00030 0.00025 2.63214 R3 2.05192 -0.00000 -0.00001 0.00001 0.00000 2.05193 R4 2.63789 0.00012 -0.00004 0.00031 0.00027 2.63816 R5 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R6 2.62792 -0.00014 0.00004 -0.00036 -0.00031 2.62760 R7 3.31696 -0.00003 0.00003 -0.00014 -0.00011 3.31685 R8 2.64774 -0.00003 -0.00008 0.00008 0.00000 2.64774 R9 2.04779 0.00003 0.00000 0.00007 0.00007 2.04787 R10 2.64931 -0.00004 0.00002 -0.00010 -0.00008 2.64922 R11 2.80192 -0.00010 -0.00016 0.00006 -0.00009 2.80182 R12 2.04831 -0.00001 0.00003 -0.00010 -0.00007 2.04825 R13 2.56316 0.00013 -0.00004 0.00030 0.00026 2.56341 R14 2.30452 -0.00002 0.00006 -0.00012 -0.00007 2.30445 R15 2.72127 -0.00010 -0.00004 -0.00014 -0.00018 2.72110 R16 1.87391 -0.00000 0.00004 -0.00007 -0.00003 1.87387 A1 2.10532 -0.00004 0.00002 -0.00016 -0.00014 2.10518 A2 2.08509 0.00002 0.00002 0.00004 0.00006 2.08515 A3 2.09278 0.00002 -0.00004 0.00012 0.00008 2.09286 A4 2.08137 0.00002 -0.00001 0.00013 0.00011 2.08148 A5 2.10903 -0.00001 0.00005 -0.00013 -0.00008 2.10895 A6 2.09279 -0.00001 -0.00004 -0.00000 -0.00004 2.09275 A7 2.11485 0.00001 -0.00001 0.00004 0.00003 2.11488 A8 2.08460 -0.00002 0.00002 -0.00011 -0.00009 2.08450 A9 2.08374 0.00001 -0.00001 0.00007 0.00006 2.08380 A10 2.07666 -0.00003 0.00000 -0.00013 -0.00013 2.07653 A11 2.11686 0.00004 -0.00005 0.00032 0.00027 2.11713 A12 2.08967 -0.00001 0.00005 -0.00019 -0.00014 2.08952 A13 2.10428 0.00007 0.00004 0.00015 0.00019 2.10447 A14 2.04059 -0.00004 -0.00017 0.00011 -0.00005 2.04054 A15 2.13832 -0.00002 0.00013 -0.00027 -0.00014 2.13818 A16 2.08390 -0.00003 -0.00004 -0.00003 -0.00007 2.08383 A17 2.10298 0.00000 0.00002 -0.00008 -0.00006 2.10293 A18 2.09630 0.00003 0.00002 0.00011 0.00013 2.09643 A19 1.96146 -0.00012 -0.00011 -0.00017 -0.00029 1.96118 A20 2.20186 -0.00013 -0.00006 -0.00035 -0.00041 2.20145 A21 2.11986 0.00024 0.00017 0.00052 0.00069 2.12056 A22 1.93915 -0.00026 -0.00021 -0.00042 -0.00063 1.93852 A23 1.74398 0.00000 0.00009 -0.00018 -0.00009 1.74389 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.360752D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3927 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3906 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.7553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4827 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3564 -DE/DX = 0.0001 ! ! R14 R(8,12) 1.2195 -DE/DX = 0.0 ! ! R15 R(9,10) 1.44 -DE/DX = -0.0001 ! ! R16 R(10,11) 0.9916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6258 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.4668 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9074 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2536 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.8384 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1721 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.4386 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.3893 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9836 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2873 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7291 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5662 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 116.9173 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.5164 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3987 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4921 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1092 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.3835 -DE/DX = -0.0001 ! ! A20 A(5,8,12) 126.1572 -DE/DX = -0.0001 ! ! A21 A(9,8,12) 121.4593 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 111.1052 -DE/DX = -0.0003 ! ! A23 A(9,10,11) 99.9228 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044395 0.000000 0.016740 2 6 0 0.001460 0.000000 1.412194 3 6 0 1.241089 0.000000 2.053974 4 6 0 2.427352 -0.000000 1.328273 5 6 0 2.366902 0.000000 -0.071544 6 6 0 1.130127 0.000000 -0.731739 7 1 0 1.092001 0.000000 -1.814987 8 6 0 3.658785 -0.000000 -0.799188 9 8 0 3.493332 0.000000 -2.145425 10 8 0 4.763488 -0.000000 -2.823959 11 1 0 5.374466 -0.000000 -2.042912 12 8 0 4.768898 -0.000000 -0.294386 13 1 0 3.390676 -0.000000 1.824553 14 17 0 1.304402 -0.000000 3.808091 15 1 0 -0.911217 0.000000 1.998582 16 1 0 -1.006796 0.000000 -0.486065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396207 0.000000 3 C 2.408898 1.395909 0.000000 4 C 2.798151 2.427343 1.390634 0.000000 5 C 2.412912 2.792273 2.405261 1.401122 0.000000 6 C 1.392739 2.422878 2.787922 2.434429 1.401952 7 H 2.155602 3.406461 3.871833 3.415150 2.159853 8 C 3.792002 4.273902 3.739758 2.458153 1.482710 9 O 4.146139 4.984959 4.765244 3.633578 2.360048 10 O 5.584380 6.373531 6.016770 4.764300 3.649577 11 H 5.797087 6.388032 5.819732 4.477764 3.596072 12 O 4.823338 5.063682 4.237951 2.848834 2.412311 13 H 3.881739 3.414209 2.161795 1.083644 2.154831 14 Cl 4.024126 2.727266 1.755259 2.722226 4.022496 15 H 2.163118 1.084819 2.153019 3.405196 3.877046 16 H 1.085831 2.149411 3.391871 3.883967 3.399069 6 7 8 9 10 6 C 0.000000 7 H 1.083919 0.000000 8 C 2.529557 2.760476 0.000000 9 O 2.753769 2.423960 1.356365 0.000000 10 O 4.192695 3.807603 2.306526 1.440036 0.000000 11 H 4.442251 4.288527 2.119059 1.883926 0.991630 12 O 3.664960 3.978920 1.219499 2.247980 2.529579 13 H 3.412434 4.304667 2.637404 3.971304 4.846986 14 Cl 4.543173 5.627088 5.173987 6.343166 7.479930 15 H 3.409067 4.307690 5.358399 6.047549 7.447092 16 H 2.150999 2.484147 4.676077 4.796314 6.225908 11 12 13 14 15 11 H 0.000000 12 O 1.850421 0.000000 13 H 4.346574 2.527725 0.000000 14 Cl 7.127387 5.369641 2.878708 0.000000 15 H 7.472850 6.125472 4.305411 2.860645 0.000000 16 H 6.568431 5.778874 4.967566 4.876618 2.486484 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349965 0.004155 -0.000000 2 6 0 2.038231 -1.356806 -0.000000 3 6 0 0.698788 -1.749814 -0.000000 4 6 0 -0.326895 -0.810752 0.000000 5 6 0 -0.000000 0.551702 0.000000 6 6 0 1.340161 0.963330 -0.000000 7 1 0 1.584635 2.019319 -0.000000 8 6 0 -1.128984 1.512859 0.000000 9 8 0 -0.709264 2.802651 0.000000 10 8 0 -1.826308 3.711450 0.000000 11 1 0 -2.575311 3.061585 0.000000 12 8 0 -2.315117 1.229549 0.000000 13 1 0 -1.367315 -1.113754 0.000000 14 17 0 0.301364 -3.459488 -0.000000 15 1 0 2.822000 -2.106831 -0.000000 16 1 0 3.390729 0.313738 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2228693 0.4904080 0.4017698 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56223 -19.26194 -19.22440 -19.17050 -10.34616 Alpha occ. eigenvalues -- -10.27409 -10.23818 -10.22912 -10.22786 -10.22562 Alpha occ. eigenvalues -- -10.22431 -9.47852 -7.24258 -7.23275 -7.23240 Alpha occ. eigenvalues -- -1.18094 -1.06339 -0.94959 -0.91041 -0.85782 Alpha occ. eigenvalues -- -0.79130 -0.75841 -0.67654 -0.63218 -0.61903 Alpha occ. eigenvalues -- -0.56037 -0.52478 -0.50509 -0.49166 -0.48576 Alpha occ. eigenvalues -- -0.47220 -0.45399 -0.43290 -0.41637 -0.41027 Alpha occ. eigenvalues -- -0.39399 -0.38341 -0.38166 -0.34865 -0.32709 Alpha occ. eigenvalues -- -0.31656 -0.29241 -0.28180 -0.26620 Alpha virt. eigenvalues -- -0.07321 -0.03249 -0.00691 0.01901 0.03201 Alpha virt. eigenvalues -- 0.09691 0.12210 0.14239 0.14262 0.15111 Alpha virt. eigenvalues -- 0.17110 0.22247 0.24261 0.24556 0.27055 Alpha virt. eigenvalues -- 0.27342 0.33088 0.36769 0.38579 0.39408 Alpha virt. eigenvalues -- 0.41776 0.43158 0.48753 0.49085 0.50251 Alpha virt. eigenvalues -- 0.52357 0.53362 0.54150 0.57276 0.57760 Alpha virt. eigenvalues -- 0.57887 0.58925 0.60925 0.61011 0.62833 Alpha virt. eigenvalues -- 0.64988 0.66944 0.71489 0.72992 0.73736 Alpha virt. eigenvalues -- 0.74189 0.78861 0.80163 0.81274 0.82395 Alpha virt. eigenvalues -- 0.84534 0.86015 0.86325 0.87631 0.88144 Alpha virt. eigenvalues -- 0.90820 0.91165 0.93079 0.93960 0.95088 Alpha virt. eigenvalues -- 0.96117 1.00275 1.04348 1.04527 1.06881 Alpha virt. eigenvalues -- 1.08433 1.09512 1.17266 1.19458 1.21335 Alpha virt. eigenvalues -- 1.22681 1.26143 1.27014 1.32689 1.35226 Alpha virt. eigenvalues -- 1.35917 1.39159 1.41507 1.41969 1.43895 Alpha virt. eigenvalues -- 1.44790 1.45281 1.51812 1.53074 1.55856 Alpha virt. eigenvalues -- 1.62929 1.70015 1.71623 1.73989 1.74199 Alpha virt. eigenvalues -- 1.78842 1.81092 1.85011 1.86115 1.89598 Alpha virt. eigenvalues -- 1.90300 1.94435 1.98490 1.99569 2.02220 Alpha virt. eigenvalues -- 2.04858 2.11174 2.11519 2.12029 2.13067 Alpha virt. eigenvalues -- 2.17006 2.23678 2.25300 2.26786 2.30457 Alpha virt. eigenvalues -- 2.35427 2.44123 2.45165 2.48548 2.54367 Alpha virt. eigenvalues -- 2.58790 2.59198 2.63170 2.67307 2.70543 Alpha virt. eigenvalues -- 2.70941 2.73417 2.81470 2.88262 2.94375 Alpha virt. eigenvalues -- 2.98525 3.11231 3.18405 3.37698 3.56116 Alpha virt. eigenvalues -- 3.92257 4.03342 4.06903 4.08366 4.22814 Alpha virt. eigenvalues -- 4.25177 4.32276 4.39804 4.49967 4.68526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880741 0.524212 -0.021355 -0.038705 -0.011285 0.507558 2 C 0.524212 4.914642 0.523174 -0.045067 -0.031823 -0.036125 3 C -0.021355 0.523174 4.983439 0.470981 -0.015317 -0.035830 4 C -0.038705 -0.045067 0.470981 5.080342 0.482999 -0.079052 5 C -0.011285 -0.031823 -0.015317 0.482999 4.911486 0.508854 6 C 0.507558 -0.036125 -0.035830 -0.079052 0.508854 4.992044 7 H -0.040280 0.004361 0.000329 0.005156 -0.034309 0.359024 8 C 0.004455 0.000543 0.006138 -0.034524 0.320760 -0.042450 9 O 0.000332 -0.000002 -0.000054 0.004449 -0.076062 -0.001345 10 O -0.000001 0.000000 0.000000 -0.000007 0.002524 -0.000054 11 H 0.000003 0.000000 -0.000001 -0.000129 0.002732 0.000030 12 O -0.000060 -0.000002 0.000819 0.001901 -0.074901 0.003557 13 H 0.000129 0.004079 -0.041415 0.359549 -0.037577 0.004994 14 Cl 0.004419 -0.066923 0.244897 -0.066780 0.004166 0.000522 15 H -0.037206 0.362568 -0.041467 0.004420 0.000416 0.004470 16 H 0.361910 -0.040528 0.004257 0.000929 0.003070 -0.035892 7 8 9 10 11 12 1 C -0.040280 0.004455 0.000332 -0.000001 0.000003 -0.000060 2 C 0.004361 0.000543 -0.000002 0.000000 0.000000 -0.000002 3 C 0.000329 0.006138 -0.000054 0.000000 -0.000001 0.000819 4 C 0.005156 -0.034524 0.004449 -0.000007 -0.000129 0.001901 5 C -0.034309 0.320760 -0.076062 0.002524 0.002732 -0.074901 6 C 0.359024 -0.042450 -0.001345 -0.000054 0.000030 0.003557 7 H 0.536801 -0.010757 0.008196 -0.000159 0.000025 0.000084 8 C -0.010757 4.439343 0.207369 -0.022961 -0.008658 0.524173 9 O 0.008196 0.207369 8.165547 0.081410 -0.028697 -0.083119 10 O -0.000159 -0.022961 0.081410 8.147075 0.197796 -0.023147 11 H 0.000025 -0.008658 -0.028697 0.197796 0.346516 0.056762 12 O 0.000084 0.524173 -0.083119 -0.023147 0.056762 8.090405 13 H -0.000130 -0.008842 0.000280 0.000004 -0.000036 0.011517 14 Cl 0.000010 -0.000137 0.000000 -0.000000 -0.000000 -0.000001 15 H -0.000135 0.000006 0.000000 -0.000000 0.000000 0.000000 16 H -0.004486 -0.000166 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000129 0.004419 -0.037206 0.361910 2 C 0.004079 -0.066923 0.362568 -0.040528 3 C -0.041415 0.244897 -0.041467 0.004257 4 C 0.359549 -0.066780 0.004420 0.000929 5 C -0.037577 0.004166 0.000416 0.003070 6 C 0.004994 0.000522 0.004470 -0.035892 7 H -0.000130 0.000010 -0.000135 -0.004486 8 C -0.008842 -0.000137 0.000006 -0.000166 9 O 0.000280 0.000000 0.000000 0.000000 10 O 0.000004 -0.000000 -0.000000 -0.000000 11 H -0.000036 -0.000000 0.000000 -0.000000 12 O 0.011517 -0.000001 0.000000 0.000000 13 H 0.516408 -0.000433 -0.000140 0.000015 14 Cl -0.000433 16.882709 -0.000265 -0.000148 15 H -0.000140 -0.000265 0.545265 -0.005351 16 H 0.000015 -0.000148 -0.005351 0.561162 Mulliken charges: 1 1 C -0.134866 2 C -0.113109 3 C -0.078595 4 C -0.146461 5 C 0.044267 6 C -0.150304 7 H 0.176270 8 C 0.625708 9 O -0.278304 10 O -0.382482 11 H 0.433658 12 O -0.507988 13 H 0.191598 14 Cl -0.002037 15 H 0.167418 16 H 0.155228 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020361 2 C 0.054309 3 C -0.078595 4 C 0.045137 5 C 0.044267 6 C 0.025966 8 C 0.625708 9 O -0.278304 10 O 0.051176 12 O -0.507988 14 Cl -0.002037 Electronic spatial extent (au): = 2469.3207 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3647 Y= -0.6063 Z= 0.0000 Tot= 2.4412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7159 YY= -77.4101 ZZ= -69.8937 XY= 0.5056 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9574 YY= -7.7369 ZZ= -0.2205 XY= 0.5056 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7029 YYY= -10.9520 ZZZ= -0.0000 XYY= -1.3160 XXY= 10.0740 XXZ= 0.0000 XZZ= -9.7582 YZZ= 7.3229 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.8138 YYYY= -2224.9925 ZZZZ= -66.5459 XXXY= 253.6194 XXXZ= -0.0000 YYYX= 335.0601 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -440.2892 XXZZ= -167.1146 YYZZ= -362.8250 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 102.3020 N-N= 6.421054717500D+02 E-N=-3.534006031789D+03 KE= 9.496663370187D+02 Symmetry A' KE= 8.839751730225D+02 Symmetry A" KE= 6.569116399615D+01 B after Tr= -0.035022 -0.000000 0.010219 Rot= 1.000000 0.000000 -0.000485 -0.000000 Ang= -0.06 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,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,9,B9,8,A8,5,D7,0 H,10,B10,9,A9,8,D8,0 O,8,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 Cl,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.39620651 B2=1.39590927 B3=1.39063362 B4=1.40112167 B5=1.39273926 B6=1.08391907 B7=1.48270988 B8=1.35636529 B9=1.44003615 B10=0.99162988 B11=1.21949864 B12=1.08364448 B13=1.7552587 B14=1.08481857 B15=1.08583148 A1=119.25357337 A2=121.17212758 A3=118.98361531 A4=120.62577403 A5=120.49208617 A6=122.5164467 A7=112.3835472 A8=111.10519342 A9=99.92276923 A10=126.15715013 A11=119.72912851 A12=119.38925663 A13=120.83837606 A14=119.46680482 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O3Cl mcPBA s yn syn conformer 2\\0,1\C,-0.0443946694,0.,0.016740291\C,0.0014602946, 0.,1.4121935984\C,1.2410894542,0.,2.053974127\C,2.4273524115,0.,1.3282 730387\C,2.3669018239,0.,-0.0715439754\C,1.1301271521,0.,-0.7317389175 \H,1.0920008624,0.,-1.8149872419\C,3.658785061,0.,-0.7991883152\O,3.49 33320537,0.,-2.1454245852\O,4.7634877025,0.,-2.8239588394\H,5.37446646 15,0.,-2.0429116052\O,4.7688981493,0.,-0.2943855233\H,3.3906757853,0., 1.824552643\Cl,1.3044020174,0.,3.8080906065\H,-0.9112169581,0.,1.99858 21715\H,-1.0067964707,0.,-0.4860646141\\Version=ES64L-G16RevC.01\State =1-A'\HF=-955.5412974\RMSD=7.129e-09\RMSF=9.012e-05\Dipole=-0.9587722, 0.,0.0562984\Quadrupole=5.3487593,-0.1639445,-5.1848147,0.,2.5375929,0 .\PG=CS [SG(C7H5Cl1O3)]\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 11 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:31:17 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" ---------------------------------- C7H5O3Cl mcPBA syn syn conformer 2 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0443946694,0.,0.016740291 C,0,0.0014602946,0.,1.4121935984 C,0,1.2410894542,0.,2.053974127 C,0,2.4273524115,0.,1.3282730387 C,0,2.3669018239,0.,-0.0715439754 C,0,1.1301271521,0.,-0.7317389175 H,0,1.0920008624,0.,-1.8149872419 C,0,3.658785061,0.,-0.7991883152 O,0,3.4933320537,0.,-2.1454245852 O,0,4.7634877025,0.,-2.8239588394 H,0,5.3744664615,0.,-2.0429116052 O,0,4.7688981493,0.,-0.2943855233 H,0,3.3906757853,0.,1.824552643 Cl,0,1.3044020174,0.,3.8080906065 H,0,-0.9112169581,0.,1.9985821715 H,0,-1.0067964707,0.,-0.4860646141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3927 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3959 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.7553 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4827 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0839 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3564 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.2195 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.44 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6258 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.4668 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.9074 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2536 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.8384 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.9081 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1721 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.4386 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.3893 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9836 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.2873 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.7291 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5662 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 116.9173 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.5164 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3987 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.4921 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.1092 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.3835 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 126.1572 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 121.4593 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 111.1052 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 99.9228 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044395 0.000000 0.016740 2 6 0 0.001460 0.000000 1.412194 3 6 0 1.241089 0.000000 2.053974 4 6 0 2.427352 -0.000000 1.328273 5 6 0 2.366902 0.000000 -0.071544 6 6 0 1.130127 0.000000 -0.731739 7 1 0 1.092001 0.000000 -1.814987 8 6 0 3.658785 -0.000000 -0.799188 9 8 0 3.493332 0.000000 -2.145425 10 8 0 4.763488 -0.000000 -2.823959 11 1 0 5.374466 -0.000000 -2.042912 12 8 0 4.768898 -0.000000 -0.294386 13 1 0 3.390676 -0.000000 1.824553 14 17 0 1.304402 -0.000000 3.808091 15 1 0 -0.911217 0.000000 1.998582 16 1 0 -1.006796 0.000000 -0.486065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396207 0.000000 3 C 2.408898 1.395909 0.000000 4 C 2.798151 2.427343 1.390634 0.000000 5 C 2.412912 2.792273 2.405261 1.401122 0.000000 6 C 1.392739 2.422878 2.787922 2.434429 1.401952 7 H 2.155602 3.406461 3.871833 3.415150 2.159853 8 C 3.792002 4.273902 3.739758 2.458153 1.482710 9 O 4.146139 4.984959 4.765244 3.633578 2.360048 10 O 5.584380 6.373531 6.016770 4.764300 3.649577 11 H 5.797087 6.388032 5.819732 4.477764 3.596072 12 O 4.823338 5.063682 4.237951 2.848834 2.412311 13 H 3.881739 3.414209 2.161795 1.083644 2.154831 14 Cl 4.024126 2.727266 1.755259 2.722226 4.022496 15 H 2.163118 1.084819 2.153019 3.405196 3.877046 16 H 1.085831 2.149411 3.391871 3.883967 3.399069 6 7 8 9 10 6 C 0.000000 7 H 1.083919 0.000000 8 C 2.529557 2.760476 0.000000 9 O 2.753769 2.423960 1.356365 0.000000 10 O 4.192695 3.807603 2.306526 1.440036 0.000000 11 H 4.442251 4.288527 2.119059 1.883926 0.991630 12 O 3.664960 3.978920 1.219499 2.247980 2.529579 13 H 3.412434 4.304667 2.637404 3.971304 4.846986 14 Cl 4.543173 5.627088 5.173987 6.343166 7.479930 15 H 3.409067 4.307690 5.358399 6.047549 7.447092 16 H 2.150999 2.484147 4.676077 4.796314 6.225908 11 12 13 14 15 11 H 0.000000 12 O 1.850421 0.000000 13 H 4.346574 2.527725 0.000000 14 Cl 7.127387 5.369641 2.878708 0.000000 15 H 7.472850 6.125472 4.305411 2.860645 0.000000 16 H 6.568431 5.778874 4.967566 4.876618 2.486484 16 16 H 0.000000 Stoichiometry C7H5ClO3 Framework group CS[SG(C7H5ClO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349965 0.004155 -0.000000 2 6 0 2.038231 -1.356806 -0.000000 3 6 0 0.698788 -1.749814 -0.000000 4 6 0 -0.326895 -0.810752 0.000000 5 6 0 -0.000000 0.551702 0.000000 6 6 0 1.340161 0.963330 -0.000000 7 1 0 1.584635 2.019319 -0.000000 8 6 0 -1.128984 1.512859 0.000000 9 8 0 -0.709264 2.802651 0.000000 10 8 0 -1.826308 3.711450 0.000000 11 1 0 -2.575311 3.061585 0.000000 12 8 0 -2.315117 1.229549 0.000000 13 1 0 -1.367315 -1.113754 0.000000 14 17 0 0.301364 -3.459488 -0.000000 15 1 0 2.822000 -2.106831 -0.000000 16 1 0 3.390729 0.313738 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2228693 0.4904080 0.4017698 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 134 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 179 basis functions, 352 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.1054717500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 179 RedAO= T EigKep= 4.58D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513584/Gau-22249.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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") 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') 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. SCF Done: E(RB3LYP) = -955.541297443 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 179 NOA= 44 NOB= 44 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=198809296. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 1.57D+02 7.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 3.14D+01 1.17D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 3.45D-01 9.53D-02. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 2.29D-03 1.07D-02. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 4.81D-06 3.01D-04. 45 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 4.89D-09 8.58D-06. 13 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 3.44D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 2.76D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 92.41 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56223 -19.26194 -19.22440 -19.17050 -10.34616 Alpha occ. eigenvalues -- -10.27409 -10.23818 -10.22912 -10.22786 -10.22562 Alpha occ. eigenvalues -- -10.22431 -9.47852 -7.24258 -7.23275 -7.23240 Alpha occ. eigenvalues -- -1.18094 -1.06339 -0.94959 -0.91041 -0.85782 Alpha occ. eigenvalues -- -0.79130 -0.75841 -0.67654 -0.63218 -0.61904 Alpha occ. eigenvalues -- -0.56037 -0.52478 -0.50509 -0.49166 -0.48576 Alpha occ. eigenvalues -- -0.47220 -0.45399 -0.43290 -0.41637 -0.41027 Alpha occ. eigenvalues -- -0.39399 -0.38341 -0.38166 -0.34865 -0.32709 Alpha occ. eigenvalues -- -0.31656 -0.29241 -0.28180 -0.26620 Alpha virt. eigenvalues -- -0.07321 -0.03249 -0.00691 0.01901 0.03201 Alpha virt. eigenvalues -- 0.09691 0.12210 0.14239 0.14262 0.15111 Alpha virt. eigenvalues -- 0.17110 0.22247 0.24261 0.24556 0.27055 Alpha virt. eigenvalues -- 0.27342 0.33088 0.36769 0.38579 0.39408 Alpha virt. eigenvalues -- 0.41776 0.43158 0.48753 0.49085 0.50251 Alpha virt. eigenvalues -- 0.52357 0.53362 0.54150 0.57276 0.57760 Alpha virt. eigenvalues -- 0.57887 0.58925 0.60925 0.61011 0.62833 Alpha virt. eigenvalues -- 0.64988 0.66944 0.71489 0.72992 0.73736 Alpha virt. eigenvalues -- 0.74189 0.78861 0.80163 0.81274 0.82395 Alpha virt. eigenvalues -- 0.84534 0.86015 0.86325 0.87631 0.88144 Alpha virt. eigenvalues -- 0.90820 0.91165 0.93079 0.93960 0.95088 Alpha virt. eigenvalues -- 0.96117 1.00275 1.04348 1.04527 1.06881 Alpha virt. eigenvalues -- 1.08433 1.09512 1.17266 1.19458 1.21335 Alpha virt. eigenvalues -- 1.22681 1.26143 1.27014 1.32689 1.35226 Alpha virt. eigenvalues -- 1.35917 1.39159 1.41507 1.41969 1.43895 Alpha virt. eigenvalues -- 1.44790 1.45281 1.51812 1.53074 1.55856 Alpha virt. eigenvalues -- 1.62929 1.70014 1.71623 1.73989 1.74199 Alpha virt. eigenvalues -- 1.78842 1.81092 1.85011 1.86115 1.89598 Alpha virt. eigenvalues -- 1.90300 1.94435 1.98490 1.99569 2.02220 Alpha virt. eigenvalues -- 2.04858 2.11174 2.11519 2.12029 2.13067 Alpha virt. eigenvalues -- 2.17006 2.23678 2.25300 2.26786 2.30457 Alpha virt. eigenvalues -- 2.35427 2.44123 2.45165 2.48548 2.54367 Alpha virt. eigenvalues -- 2.58790 2.59198 2.63170 2.67307 2.70543 Alpha virt. eigenvalues -- 2.70941 2.73417 2.81470 2.88262 2.94375 Alpha virt. eigenvalues -- 2.98525 3.11231 3.18405 3.37698 3.56116 Alpha virt. eigenvalues -- 3.92257 4.03342 4.06903 4.08366 4.22814 Alpha virt. eigenvalues -- 4.25177 4.32276 4.39804 4.49967 4.68526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880741 0.524212 -0.021355 -0.038705 -0.011285 0.507558 2 C 0.524212 4.914641 0.523174 -0.045067 -0.031823 -0.036125 3 C -0.021355 0.523174 4.983438 0.470981 -0.015317 -0.035830 4 C -0.038705 -0.045067 0.470981 5.080342 0.482999 -0.079052 5 C -0.011285 -0.031823 -0.015317 0.482999 4.911487 0.508854 6 C 0.507558 -0.036125 -0.035830 -0.079052 0.508854 4.992045 7 H -0.040280 0.004361 0.000329 0.005156 -0.034309 0.359024 8 C 0.004455 0.000543 0.006138 -0.034524 0.320759 -0.042450 9 O 0.000332 -0.000002 -0.000054 0.004449 -0.076062 -0.001345 10 O -0.000001 0.000000 0.000000 -0.000007 0.002524 -0.000054 11 H 0.000003 0.000000 -0.000001 -0.000129 0.002732 0.000030 12 O -0.000060 -0.000002 0.000819 0.001901 -0.074901 0.003557 13 H 0.000129 0.004079 -0.041415 0.359549 -0.037577 0.004994 14 Cl 0.004419 -0.066923 0.244897 -0.066780 0.004166 0.000522 15 H -0.037206 0.362568 -0.041467 0.004420 0.000416 0.004470 16 H 0.361910 -0.040528 0.004257 0.000929 0.003070 -0.035892 7 8 9 10 11 12 1 C -0.040280 0.004455 0.000332 -0.000001 0.000003 -0.000060 2 C 0.004361 0.000543 -0.000002 0.000000 0.000000 -0.000002 3 C 0.000329 0.006138 -0.000054 0.000000 -0.000001 0.000819 4 C 0.005156 -0.034524 0.004449 -0.000007 -0.000129 0.001901 5 C -0.034309 0.320759 -0.076062 0.002524 0.002732 -0.074901 6 C 0.359024 -0.042450 -0.001345 -0.000054 0.000030 0.003557 7 H 0.536801 -0.010757 0.008196 -0.000159 0.000025 0.000084 8 C -0.010757 4.439343 0.207368 -0.022961 -0.008658 0.524173 9 O 0.008196 0.207368 8.165550 0.081410 -0.028697 -0.083119 10 O -0.000159 -0.022961 0.081410 8.147075 0.197796 -0.023147 11 H 0.000025 -0.008658 -0.028697 0.197796 0.346516 0.056762 12 O 0.000084 0.524173 -0.083119 -0.023147 0.056762 8.090403 13 H -0.000130 -0.008842 0.000280 0.000004 -0.000036 0.011517 14 Cl 0.000010 -0.000137 0.000000 -0.000000 -0.000000 -0.000001 15 H -0.000135 0.000006 0.000000 -0.000000 0.000000 0.000000 16 H -0.004486 -0.000166 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 1 C 0.000129 0.004419 -0.037206 0.361910 2 C 0.004079 -0.066923 0.362568 -0.040528 3 C -0.041415 0.244897 -0.041467 0.004257 4 C 0.359549 -0.066780 0.004420 0.000929 5 C -0.037577 0.004166 0.000416 0.003070 6 C 0.004994 0.000522 0.004470 -0.035892 7 H -0.000130 0.000010 -0.000135 -0.004486 8 C -0.008842 -0.000137 0.000006 -0.000166 9 O 0.000280 0.000000 0.000000 0.000000 10 O 0.000004 -0.000000 -0.000000 -0.000000 11 H -0.000036 -0.000000 0.000000 -0.000000 12 O 0.011517 -0.000001 0.000000 0.000000 13 H 0.516408 -0.000433 -0.000140 0.000015 14 Cl -0.000433 16.882709 -0.000265 -0.000148 15 H -0.000140 -0.000265 0.545265 -0.005351 16 H 0.000015 -0.000148 -0.005351 0.561162 Mulliken charges: 1 1 C -0.134866 2 C -0.113108 3 C -0.078595 4 C -0.146460 5 C 0.044266 6 C -0.150305 7 H 0.176270 8 C 0.625708 9 O -0.278305 10 O -0.382482 11 H 0.433658 12 O -0.507987 13 H 0.191598 14 Cl -0.002037 15 H 0.167418 16 H 0.155228 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020361 2 C 0.054310 3 C -0.078595 4 C 0.045138 5 C 0.044266 6 C 0.025966 8 C 0.625708 9 O -0.278305 10 O 0.051176 12 O -0.507987 14 Cl -0.002037 APT charges: 1 1 C -0.016671 2 C -0.070107 3 C 0.395868 4 C -0.094370 5 C -0.163047 6 C -0.026728 7 H 0.072029 8 C 1.165297 9 O -0.439845 10 O -0.281201 11 H 0.334712 12 O -0.724125 13 H 0.097711 14 Cl -0.337266 15 H 0.059517 16 H 0.028227 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011556 2 C -0.010590 3 C 0.395868 4 C 0.003341 5 C -0.163047 6 C 0.045301 8 C 1.165297 9 O -0.439845 10 O 0.053510 12 O -0.724125 14 Cl -0.337266 Electronic spatial extent (au): = 2469.3207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3647 Y= -0.6063 Z= 0.0000 Tot= 2.4412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7158 YY= -77.4101 ZZ= -69.8937 XY= 0.5056 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9574 YY= -7.7369 ZZ= -0.2205 XY= 0.5056 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7029 YYY= -10.9520 ZZZ= 0.0000 XYY= -1.3160 XXY= 10.0741 XXZ= 0.0000 XZZ= -9.7582 YZZ= 7.3229 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.8135 YYYY= -2224.9926 ZZZZ= -66.5459 XXXY= 253.6191 XXXZ= 0.0000 YYYX= 335.0599 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -440.2890 XXZZ= -167.1146 YYZZ= -362.8250 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 102.3019 N-N= 6.421054717500D+02 E-N=-3.534006043007D+03 KE= 9.496663411880D+02 Symmetry A' KE= 8.839751757357D+02 Symmetry A" KE= 6.569116545222D+01 Exact polarizability: 107.765 -14.091 135.534 -0.000 -0.000 33.928 Approx polarizability: 183.850 -6.648 205.632 -0.000 0.000 51.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0032 0.0035 0.0036 2.6359 3.4633 3.4737 Low frequencies --- 40.1825 111.3763 130.0486 Diagonal vibrational polarizability: 7.7898718 18.7815679 21.5820466 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 -- 40.1713 111.3760 130.0486 Red. masses -- 14.0217 6.6667 10.1401 Frc consts -- 0.0133 0.0487 0.1010 IR Inten -- 0.2550 0.0251 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.18 0.00 0.00 0.14 -0.17 0.07 -0.00 2 6 -0.00 0.00 0.06 0.00 0.00 0.18 -0.08 0.06 0.00 3 6 -0.00 0.00 -0.01 0.00 0.00 -0.05 -0.05 -0.05 0.00 4 6 -0.00 -0.00 0.05 0.00 -0.00 -0.29 -0.14 -0.13 0.00 5 6 -0.00 -0.00 0.14 -0.00 -0.00 -0.27 -0.22 -0.10 0.00 6 6 -0.00 -0.00 0.21 -0.00 0.00 -0.08 -0.25 -0.02 -0.00 7 1 -0.00 0.00 0.29 -0.00 0.00 -0.05 -0.33 -0.00 -0.00 8 6 -0.00 -0.00 0.16 -0.00 -0.00 -0.15 -0.14 0.01 -0.00 9 8 0.00 -0.00 -0.44 0.00 -0.00 -0.25 0.12 -0.07 0.00 10 8 0.00 0.00 -0.36 0.00 -0.00 0.34 0.35 0.19 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.39 0.18 0.39 -0.00 12 8 -0.00 0.00 0.60 -0.00 -0.00 0.13 -0.19 0.23 -0.00 13 1 -0.00 -0.00 0.01 0.00 0.00 -0.40 -0.12 -0.22 0.00 14 17 0.00 -0.00 -0.20 -0.00 0.00 0.06 0.25 -0.12 -0.00 15 1 -0.00 0.00 0.03 0.00 0.00 0.39 -0.03 0.11 0.00 16 1 -0.00 0.00 0.25 -0.00 0.00 0.31 -0.20 0.16 -0.00 4 5 6 A" A" A' Frequencies -- 192.8074 217.3307 255.8105 Red. masses -- 5.4519 6.9522 10.7265 Frc consts -- 0.1194 0.1935 0.4136 IR Inten -- 0.0053 0.4629 2.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 -0.00 0.00 0.02 0.00 0.22 -0.00 2 6 0.00 -0.00 0.26 0.00 0.00 0.24 0.15 0.17 -0.00 3 6 0.00 0.00 0.28 0.00 0.00 -0.02 0.17 0.07 0.00 4 6 0.00 0.00 0.30 0.00 0.00 -0.22 0.09 -0.06 0.00 5 6 0.00 0.00 0.01 -0.00 -0.00 -0.21 -0.05 -0.08 0.00 6 6 0.00 -0.00 -0.26 -0.00 0.00 -0.26 -0.10 0.10 0.00 7 1 0.00 -0.00 -0.59 -0.00 0.00 -0.39 -0.23 0.13 0.00 8 6 0.00 0.00 -0.06 -0.00 -0.00 0.10 -0.11 -0.24 -0.00 9 8 -0.00 0.00 -0.08 0.00 -0.00 0.36 0.08 -0.33 -0.00 10 8 -0.00 -0.00 0.09 0.00 -0.00 -0.26 0.33 -0.09 -0.00 11 1 -0.00 -0.00 0.05 0.00 -0.00 0.12 0.16 0.12 0.00 12 8 0.00 -0.00 -0.04 -0.00 -0.00 0.18 -0.12 -0.20 -0.00 13 1 0.00 0.00 0.40 0.00 -0.00 -0.27 0.13 -0.18 0.00 14 17 -0.00 0.00 -0.15 -0.00 0.00 -0.01 -0.20 0.20 -0.00 15 1 -0.00 -0.00 0.34 0.00 0.00 0.54 0.22 0.25 -0.00 16 1 0.00 -0.00 -0.16 -0.00 0.00 0.11 -0.03 0.34 -0.00 7 8 9 A' A' A' Frequencies -- 360.6538 390.5895 416.1690 Red. masses -- 7.5572 6.2638 10.4247 Frc consts -- 0.5791 0.5630 1.0638 IR Inten -- 1.3327 28.6983 13.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.00 -0.05 0.17 -0.00 0.09 -0.28 0.00 2 6 0.30 -0.07 -0.00 0.07 0.12 0.00 0.13 -0.24 -0.00 3 6 0.29 -0.12 0.00 0.10 -0.05 0.00 0.08 0.05 -0.00 4 6 0.26 -0.10 0.00 0.03 -0.11 -0.00 -0.03 -0.10 -0.00 5 6 -0.01 -0.01 -0.00 -0.06 -0.08 0.00 -0.10 -0.13 -0.00 6 6 0.02 -0.03 0.00 -0.13 0.06 0.00 -0.01 -0.34 -0.00 7 1 0.03 -0.03 0.00 -0.26 0.09 0.00 0.07 -0.36 -0.00 8 6 -0.15 0.05 -0.00 0.13 0.06 0.00 -0.08 0.01 0.00 9 8 -0.15 0.09 0.00 0.15 0.04 -0.00 -0.01 -0.03 0.00 10 8 -0.06 0.27 -0.00 -0.12 -0.30 0.00 -0.08 -0.11 0.00 11 1 -0.15 0.38 0.00 0.11 -0.59 -0.00 -0.01 -0.20 -0.00 12 8 -0.17 0.11 0.00 0.06 0.31 -0.00 -0.16 0.28 0.00 13 1 0.30 -0.27 0.00 0.06 -0.20 -0.00 0.02 -0.29 0.00 14 17 -0.12 -0.13 -0.00 -0.08 -0.07 0.00 0.08 0.33 0.00 15 1 0.40 0.03 -0.00 0.18 0.22 0.00 0.01 -0.37 -0.00 16 1 0.05 0.14 0.00 -0.08 0.26 -0.00 0.05 -0.16 0.00 10 11 12 A" A" A' Frequencies -- 421.2400 453.5347 505.8630 Red. masses -- 1.8685 1.6738 7.6516 Frc consts -- 0.1953 0.2028 1.1536 IR Inten -- 39.5083 33.4161 3.3722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.14 -0.00 -0.00 -0.14 -0.09 0.04 -0.00 2 6 0.00 -0.00 -0.11 -0.00 -0.00 0.06 0.07 0.03 0.00 3 6 -0.00 -0.00 -0.03 -0.00 0.00 0.12 0.07 -0.03 0.00 4 6 -0.00 -0.00 0.12 -0.00 0.00 -0.08 -0.10 -0.24 -0.00 5 6 -0.00 -0.00 -0.11 0.00 0.00 0.05 -0.13 -0.21 0.00 6 6 -0.00 -0.00 -0.02 0.00 -0.00 0.10 -0.24 -0.16 0.00 7 1 -0.00 -0.00 -0.03 0.00 -0.00 0.16 -0.43 -0.12 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.18 0.05 0.00 9 8 0.00 0.00 0.04 0.00 -0.00 -0.00 0.04 0.21 -0.00 10 8 -0.00 0.00 -0.04 -0.00 -0.00 -0.03 -0.07 0.20 0.00 11 1 0.00 -0.00 0.83 0.00 -0.00 0.85 -0.03 0.17 -0.00 12 8 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.29 -0.24 0.00 13 1 -0.00 -0.00 0.31 -0.00 0.00 -0.28 -0.05 -0.42 -0.00 14 17 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.09 -0.00 15 1 0.00 0.00 -0.22 -0.00 -0.00 0.04 0.11 0.09 0.00 16 1 -0.00 0.00 0.31 0.00 -0.00 -0.34 -0.14 0.23 -0.00 13 14 15 A" A' A" Frequencies -- 522.6953 673.3203 682.3690 Red. masses -- 3.7967 7.1878 3.0881 Frc consts -- 0.6112 1.9200 0.8472 IR Inten -- 25.8475 2.3558 1.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.47 0.15 0.00 0.00 0.00 0.19 2 6 -0.00 0.00 -0.11 -0.00 0.24 -0.00 -0.00 0.00 -0.14 3 6 -0.00 0.00 0.34 -0.09 0.14 -0.00 -0.00 -0.00 0.20 4 6 -0.00 -0.00 -0.01 -0.30 -0.11 0.00 -0.00 -0.00 -0.15 5 6 0.00 -0.00 -0.29 0.05 -0.19 -0.00 0.00 -0.00 0.15 6 6 0.00 0.00 0.13 0.16 -0.15 0.00 0.00 0.00 -0.16 7 1 -0.00 0.00 0.36 -0.17 -0.07 0.00 0.00 0.00 -0.49 8 6 -0.00 -0.00 -0.10 0.00 -0.06 -0.00 -0.00 -0.00 0.12 9 8 -0.00 -0.00 0.07 -0.06 -0.04 0.00 0.00 -0.00 -0.03 10 8 0.00 -0.00 0.00 -0.04 0.07 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.64 -0.07 0.11 0.00 0.00 -0.00 0.14 12 8 -0.00 0.00 0.08 -0.04 0.07 0.00 -0.00 0.00 -0.04 13 1 0.00 -0.00 -0.09 -0.31 -0.07 0.00 -0.00 0.00 -0.49 14 17 -0.00 0.00 -0.03 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.44 -0.22 0.02 0.00 -0.00 0.00 -0.56 16 1 0.00 -0.00 -0.08 0.48 0.12 0.00 0.00 -0.00 0.08 16 17 18 A" A' A" Frequencies -- 738.9481 762.7268 812.0522 Red. masses -- 3.3742 8.6744 1.5575 Frc consts -- 1.0856 2.9732 0.6051 IR Inten -- 67.2071 60.0875 11.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.10 -0.04 0.00 -0.00 -0.00 -0.07 2 6 -0.00 0.00 -0.03 0.27 -0.06 -0.00 -0.00 -0.00 -0.09 3 6 -0.00 0.00 0.07 0.07 0.34 0.00 0.00 0.00 0.07 4 6 -0.00 -0.00 -0.01 -0.14 0.26 -0.00 0.00 0.00 -0.01 5 6 0.00 -0.00 -0.18 -0.25 0.24 -0.00 -0.00 -0.00 0.11 6 6 0.00 -0.00 -0.03 -0.15 -0.24 0.00 -0.00 -0.00 -0.09 7 1 -0.00 0.00 0.57 0.01 -0.28 -0.00 -0.00 -0.00 0.42 8 6 0.00 -0.00 0.38 -0.09 0.19 0.00 0.00 -0.00 -0.10 9 8 -0.00 -0.00 -0.09 0.09 0.09 -0.00 -0.00 0.00 0.02 10 8 -0.00 0.00 -0.01 0.10 -0.16 0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.31 0.13 -0.20 -0.00 -0.00 0.00 -0.06 12 8 0.00 0.00 -0.12 -0.02 -0.17 -0.00 0.00 0.00 0.03 13 1 -0.00 -0.00 0.33 -0.07 0.04 -0.00 0.00 -0.00 -0.14 14 17 -0.00 -0.00 -0.01 -0.02 -0.12 -0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 0.28 0.12 -0.23 0.00 -0.00 -0.00 0.51 16 1 0.00 0.00 0.42 -0.03 0.40 -0.00 -0.00 -0.00 0.70 19 20 21 A' A" A" Frequencies -- 912.5977 925.2132 938.5198 Red. masses -- 8.6226 1.3726 1.3862 Frc consts -- 4.2310 0.6923 0.7194 IR Inten -- 45.1833 5.0188 2.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 -0.12 0.06 -0.00 0.00 -0.00 -0.08 -0.00 0.00 0.09 3 6 -0.03 -0.17 0.00 -0.00 -0.00 0.06 -0.00 0.00 0.01 4 6 0.05 -0.13 0.00 -0.00 0.00 -0.13 0.00 0.00 -0.11 5 6 -0.05 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.07 6 6 0.12 0.07 -0.00 0.00 0.00 0.08 0.00 0.00 -0.09 7 1 0.15 0.07 0.00 0.00 0.00 -0.46 0.00 -0.00 0.53 8 6 -0.23 0.06 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.04 9 8 0.41 0.28 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 10 8 -0.08 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.25 -0.41 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 12 8 -0.29 -0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 13 1 0.08 -0.23 -0.00 -0.00 0.00 0.73 0.00 -0.00 0.64 14 17 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.13 0.05 0.00 0.00 0.00 0.47 -0.00 0.00 -0.52 16 1 0.23 -0.26 -0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.03 22 23 24 A' A" A' Frequencies -- 954.5981 990.8884 1016.5384 Red. masses -- 12.1115 1.3018 6.1945 Frc consts -- 6.5026 0.7531 3.7714 IR Inten -- 4.6484 0.1534 1.3314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.00 -0.00 0.00 -0.12 -0.06 -0.03 -0.00 2 6 0.10 -0.07 -0.00 -0.00 0.00 0.07 0.26 -0.25 0.00 3 6 0.02 0.22 -0.00 0.00 0.00 -0.00 0.02 0.07 0.00 4 6 -0.02 0.18 0.00 0.00 0.00 -0.02 -0.37 -0.15 -0.00 5 6 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.03 -0.03 0.00 6 6 -0.05 -0.02 -0.00 -0.00 -0.00 0.08 0.11 0.39 0.00 7 1 0.03 -0.04 0.00 -0.00 -0.00 -0.48 0.16 0.40 -0.00 8 6 0.04 -0.25 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 9 8 0.45 -0.34 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 10 8 -0.42 0.34 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 11 1 -0.05 -0.08 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 12 8 -0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 13 1 -0.06 0.32 -0.00 0.00 -0.00 0.05 -0.36 -0.24 -0.00 14 17 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.04 -0.12 0.00 -0.00 0.00 -0.45 0.27 -0.26 -0.00 16 1 -0.18 0.21 -0.00 -0.00 0.00 0.73 -0.02 -0.11 0.00 25 26 27 A' A' A' Frequencies -- 1109.1982 1127.1493 1140.1487 Red. masses -- 2.0594 1.6048 5.4417 Frc consts -- 1.4928 1.2013 4.1678 IR Inten -- 21.6890 5.1820 14.6944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.00 -0.09 -0.00 -0.00 -0.11 -0.02 0.00 2 6 -0.06 0.13 -0.00 0.07 0.06 0.00 -0.02 -0.03 -0.00 3 6 0.09 0.18 -0.00 -0.01 -0.08 0.00 0.04 0.27 -0.00 4 6 -0.01 -0.07 0.00 -0.09 0.02 -0.00 0.08 0.07 0.00 5 6 -0.01 0.00 -0.00 0.08 -0.02 0.00 0.21 -0.23 -0.00 6 6 0.08 -0.02 -0.00 0.05 -0.10 -0.00 -0.03 -0.02 -0.00 7 1 0.47 -0.11 -0.00 0.37 -0.18 0.00 -0.49 0.07 -0.00 8 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.29 -0.00 9 8 -0.01 -0.00 0.00 0.00 0.03 -0.00 -0.03 0.27 0.00 10 8 0.00 -0.00 0.00 0.01 -0.01 0.00 0.06 -0.04 -0.00 11 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.07 -0.03 0.00 12 8 0.00 0.00 -0.00 -0.04 -0.01 0.00 -0.11 0.01 -0.00 13 1 0.15 -0.61 0.00 -0.22 0.45 -0.00 0.01 0.38 -0.00 14 17 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.00 15 1 0.05 0.27 0.00 0.47 0.48 -0.00 -0.31 -0.33 -0.00 16 1 -0.02 -0.44 -0.00 -0.17 0.22 0.00 -0.16 0.11 -0.00 28 29 30 A' A' A' Frequencies -- 1205.9048 1294.7928 1320.8736 Red. masses -- 1.1211 4.1196 1.7028 Frc consts -- 0.9606 4.0692 1.7504 IR Inten -- 5.7746 341.7072 13.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.00 -0.10 0.01 0.00 0.00 0.06 -0.00 2 6 -0.03 -0.02 0.00 -0.02 0.02 -0.00 -0.02 0.01 0.00 3 6 0.00 -0.01 0.00 0.13 0.08 -0.00 0.14 -0.03 0.00 4 6 0.00 -0.03 -0.00 0.01 -0.08 0.00 -0.01 0.02 -0.00 5 6 -0.00 0.01 0.00 0.16 -0.17 -0.00 -0.17 -0.05 0.00 6 6 0.05 -0.01 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 7 1 0.50 -0.12 0.00 -0.21 0.04 -0.00 0.47 -0.08 0.00 8 6 0.00 -0.01 0.00 -0.07 0.39 -0.00 0.01 -0.07 0.00 9 8 -0.00 0.01 -0.00 0.01 -0.12 0.00 -0.01 0.02 -0.00 10 8 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.02 0.04 -0.00 12 8 0.00 0.00 -0.00 -0.04 -0.05 0.00 0.03 0.01 0.00 13 1 0.05 -0.20 -0.00 -0.19 0.59 -0.00 -0.18 0.59 -0.00 14 17 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 15 1 -0.31 -0.32 0.00 -0.40 -0.35 -0.00 -0.25 -0.23 -0.00 16 1 -0.20 0.66 -0.00 -0.10 -0.01 -0.00 0.15 -0.43 0.00 31 32 33 A' A' A' Frequencies -- 1361.6228 1469.1141 1520.3020 Red. masses -- 4.1698 3.0446 2.1483 Frc consts -- 4.5549 3.8716 2.9256 IR Inten -- 3.2501 66.7133 36.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.09 -0.02 0.00 -0.05 0.18 -0.00 2 6 -0.17 -0.19 -0.00 0.04 0.13 -0.00 0.11 -0.02 0.00 3 6 0.18 -0.05 -0.00 0.17 -0.14 -0.00 -0.10 -0.06 0.00 4 6 -0.09 0.24 0.00 -0.15 -0.01 -0.00 -0.01 0.11 0.00 5 6 -0.09 -0.13 -0.00 0.10 0.24 0.00 0.11 -0.06 0.00 6 6 0.24 -0.07 -0.00 0.04 -0.10 -0.00 -0.08 -0.06 0.00 7 1 -0.54 0.10 -0.00 -0.55 0.03 -0.00 0.35 -0.18 0.00 8 6 -0.01 0.03 -0.00 0.03 -0.08 -0.00 0.02 0.03 -0.00 9 8 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.00 10 8 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.00 11 1 0.01 -0.01 0.00 0.10 -0.12 -0.00 0.23 -0.27 -0.00 12 8 0.01 -0.01 -0.00 -0.02 0.01 0.00 -0.03 -0.01 0.00 13 1 0.11 -0.45 -0.00 -0.14 -0.13 0.00 0.14 -0.39 0.00 14 17 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 15 1 0.30 0.31 -0.00 -0.50 -0.42 -0.00 -0.09 -0.26 0.00 16 1 -0.03 0.08 -0.00 -0.08 -0.14 0.00 0.18 -0.59 0.00 34 35 36 A' A' A' Frequencies -- 1530.1498 1629.0081 1650.5086 Red. masses -- 1.2250 5.9160 5.8554 Frc consts -- 1.6899 9.2497 9.3981 IR Inten -- 173.7584 28.8757 3.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.10 -0.21 0.00 -0.17 0.25 0.00 2 6 0.03 0.01 -0.00 0.25 0.28 0.00 0.11 -0.09 0.00 3 6 -0.02 -0.02 -0.00 -0.17 -0.11 -0.00 -0.22 0.14 -0.00 4 6 -0.01 0.02 0.00 0.06 0.20 0.00 0.15 -0.28 -0.00 5 6 0.04 -0.00 -0.00 -0.22 -0.23 -0.00 -0.15 0.16 0.00 6 6 -0.01 -0.02 -0.00 0.24 0.07 -0.00 0.29 -0.15 -0.00 7 1 0.02 -0.03 -0.00 -0.30 0.21 -0.00 -0.48 0.01 0.00 8 6 -0.04 -0.00 -0.00 -0.04 0.02 -0.00 0.01 -0.03 -0.00 9 8 0.06 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 10 8 -0.01 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.63 0.74 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 12 8 0.02 0.01 -0.00 0.05 0.00 -0.00 0.02 0.01 -0.00 13 1 0.02 -0.11 -0.00 0.18 -0.18 -0.00 -0.05 0.42 0.00 14 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.05 -0.08 0.00 -0.37 -0.37 -0.00 0.09 -0.13 -0.00 16 1 0.02 -0.12 -0.00 -0.23 0.16 0.00 -0.00 -0.36 -0.00 37 38 39 A' A' A' Frequencies -- 1790.4019 3206.4210 3227.6029 Red. masses -- 8.9751 1.0885 1.0934 Frc consts -- 16.9508 6.5935 6.7108 IR Inten -- 165.5816 6.0490 2.4451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.08 -0.02 -0.00 -0.02 -0.01 0.00 2 6 0.01 0.02 -0.00 0.02 -0.02 -0.00 -0.06 0.06 -0.00 3 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.02 0.02 -0.00 0.01 0.02 0.00 0.01 0.02 0.00 7 1 -0.02 0.04 0.00 -0.05 -0.21 -0.00 -0.05 -0.22 -0.00 8 6 0.68 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.41 0.40 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.40 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.04 -0.02 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 14 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.02 -0.01 -0.00 -0.25 0.23 -0.00 0.67 -0.64 0.00 16 1 -0.02 0.03 0.00 0.88 0.26 0.00 0.27 0.08 -0.00 40 41 42 A' A' A' Frequencies -- 3238.1395 3244.1491 3425.6596 Red. masses -- 1.0940 1.0919 1.0656 Frc consts -- 6.7586 6.7706 7.3680 IR Inten -- 1.0622 2.4520 57.5022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.08 -0.02 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 -0.02 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 0.92 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.79 0.61 0.00 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.03 0.01 -0.00 0.95 0.28 0.00 -0.00 -0.00 -0.00 14 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.11 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.26 0.08 -0.00 -0.02 -0.01 -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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 171.99272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 811.897119 3680.081394 4491.978513 X -0.376244 0.926520 0.000000 Y 0.926520 0.376244 0.000000 Z 0.000000 0.000000 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) 0.10668 0.02354 0.01928 Rotational constants (GHZ): 2.22287 0.49041 0.40177 Zero-point vibrational energy 286608.6 (Joules/Mol) 68.50109 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.80 160.25 187.11 277.41 312.69 (Kelvin) 368.05 518.90 561.97 598.77 606.07 652.54 727.82 752.04 968.76 981.78 1063.18 1097.39 1168.36 1313.02 1331.18 1350.32 1373.45 1425.67 1462.57 1595.89 1621.72 1640.42 1735.03 1862.92 1900.44 1959.07 2113.73 2187.38 2201.54 2343.78 2374.71 2575.99 4613.32 4643.80 4658.96 4667.61 4928.76 Zero-point correction= 0.109163 (Hartree/Particle) Thermal correction to Energy= 0.118674 Thermal correction to Enthalpy= 0.119618 Thermal correction to Gibbs Free Energy= 0.073083 Sum of electronic and zero-point Energies= -955.432134 Sum of electronic and thermal Energies= -955.422623 Sum of electronic and thermal Enthalpies= -955.421679 Sum of electronic and thermal Free Energies= -955.468214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.469 35.064 97.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 30.974 Vibrational 72.692 29.102 25.633 Vibration 1 0.594 1.981 5.251 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.923 2.945 Vibration 4 0.635 1.850 2.201 Vibration 5 0.646 1.815 1.981 Vibration 6 0.666 1.753 1.690 Vibration 7 0.735 1.553 1.119 Vibration 8 0.758 1.490 0.998 Vibration 9 0.779 1.435 0.905 Vibration 10 0.784 1.424 0.888 Vibration 11 0.812 1.353 0.785 Vibration 12 0.861 1.237 0.644 Vibration 13 0.878 1.200 0.604 Q Log10(Q) Ln(Q) Total Bot 0.242108D-33 -33.615992 -77.403681 Total V=0 0.394146D+17 16.595658 38.212914 Vib (Bot) 0.208231D-47 -47.681454 -109.790606 Vib (Bot) 1 0.515046D+01 0.711846 1.639085 Vib (Bot) 2 0.183838D+01 0.264435 0.608884 Vib (Bot) 3 0.156759D+01 0.195232 0.449539 Vib (Bot) 4 0.103696D+01 0.015764 0.036298 Vib (Bot) 5 0.911163D+00 -0.040404 -0.093034 Vib (Bot) 6 0.760833D+00 -0.118711 -0.273342 Vib (Bot) 7 0.507996D+00 -0.294140 -0.677283 Vib (Bot) 8 0.459447D+00 -0.337765 -0.777732 Vib (Bot) 9 0.423150D+00 -0.373506 -0.860029 Vib (Bot) 10 0.416443D+00 -0.380444 -0.876005 Vib (Bot) 11 0.377025D+00 -0.423629 -0.975443 Vib (Bot) 12 0.323201D+00 -0.490527 -1.129480 Vib (Bot) 13 0.308046D+00 -0.511384 -1.177506 Vib (V=0) 0.338996D+03 2.530195 5.825989 Vib (V=0) 1 0.567467D+01 0.753941 1.736012 Vib (V=0) 2 0.240516D+01 0.381144 0.877617 Vib (V=0) 3 0.214540D+01 0.331508 0.763325 Vib (V=0) 4 0.165121D+01 0.217804 0.501511 Vib (V=0) 5 0.153934D+01 0.187333 0.431351 Vib (V=0) 6 0.141042D+01 0.149349 0.343888 Vib (V=0) 7 0.121278D+01 0.083783 0.192918 Vib (V=0) 8 0.117904D+01 0.071527 0.164698 Vib (V=0) 9 0.115502D+01 0.062591 0.144121 Vib (V=0) 10 0.115071D+01 0.060966 0.140380 Vib (V=0) 11 0.112622D+01 0.051622 0.118865 Vib (V=0) 12 0.109536D+01 0.039559 0.091087 Vib (V=0) 13 0.108728D+01 0.036340 0.083675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886582D+08 7.947719 18.300299 Rotational 0.131143D+07 6.117744 14.086625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125894 0.000000000 0.000150700 2 6 -0.000078189 0.000000000 -0.000163216 3 6 0.000230179 -0.000000000 -0.000008838 4 6 -0.000103313 0.000000000 0.000072919 5 6 -0.000030145 0.000000000 0.000014030 6 6 0.000169730 -0.000000000 -0.000092586 7 1 -0.000013076 0.000000000 0.000012486 8 6 0.000257440 -0.000000000 0.000007221 9 8 -0.000211568 0.000000000 -0.000227154 10 8 -0.000042151 -0.000000000 0.000133560 11 1 -0.000001005 0.000000000 -0.000001860 12 8 -0.000083447 0.000000000 0.000138488 13 1 0.000038819 -0.000000000 -0.000010640 14 17 -0.000012237 0.000000000 -0.000027570 15 1 0.000000824 -0.000000000 0.000004036 16 1 0.000004033 -0.000000000 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257440 RMS 0.000090161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259299 RMS 0.000061837 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00258 0.01167 0.01594 0.01763 0.01808 Eigenvalues --- 0.02117 0.02374 0.02530 0.02636 0.02762 Eigenvalues --- 0.03051 0.04754 0.07141 0.11183 0.11540 Eigenvalues --- 0.12139 0.12658 0.16221 0.18237 0.18703 Eigenvalues --- 0.19369 0.20100 0.20564 0.23144 0.25225 Eigenvalues --- 0.26265 0.29783 0.30793 0.36064 0.36347 Eigenvalues --- 0.36772 0.37160 0.37792 0.41261 0.42643 Eigenvalues --- 0.43318 0.45659 0.46876 0.47340 0.51458 Eigenvalues --- 0.58070 0.85987 Angle between quadratic step and forces= 23.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031108 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63845 -0.00010 0.00000 -0.00036 -0.00036 2.63809 R2 2.63190 0.00010 0.00000 0.00039 0.00039 2.63229 R3 2.05192 -0.00000 0.00000 -0.00001 -0.00001 2.05191 R4 2.63789 0.00012 0.00000 0.00041 0.00041 2.63829 R5 2.05001 0.00000 0.00000 0.00001 0.00001 2.05002 R6 2.62792 -0.00014 0.00000 -0.00044 -0.00044 2.62747 R7 3.31696 -0.00003 0.00000 -0.00012 -0.00012 3.31684 R8 2.64774 -0.00003 0.00000 0.00009 0.00009 2.64782 R9 2.04779 0.00003 0.00000 0.00007 0.00007 2.04786 R10 2.64931 -0.00004 0.00000 -0.00022 -0.00022 2.64909 R11 2.80192 -0.00010 0.00000 -0.00014 -0.00014 2.80177 R12 2.04831 -0.00001 0.00000 -0.00005 -0.00005 2.04826 R13 2.56316 0.00013 0.00000 0.00037 0.00037 2.56353 R14 2.30452 -0.00002 0.00000 -0.00010 -0.00010 2.30441 R15 2.72127 -0.00010 0.00000 -0.00012 -0.00012 2.72115 R16 1.87391 -0.00000 0.00000 -0.00003 -0.00003 1.87388 A1 2.10532 -0.00004 0.00000 -0.00014 -0.00014 2.10517 A2 2.08509 0.00002 0.00000 0.00016 0.00016 2.08524 A3 2.09278 0.00002 0.00000 -0.00001 -0.00001 2.09277 A4 2.08137 0.00002 0.00000 0.00015 0.00015 2.08151 A5 2.10903 -0.00001 0.00000 0.00006 0.00006 2.10909 A6 2.09279 -0.00002 0.00000 -0.00021 -0.00021 2.09258 A7 2.11485 0.00001 0.00000 -0.00001 -0.00001 2.11484 A8 2.08460 -0.00002 0.00000 -0.00020 -0.00020 2.08439 A9 2.08374 0.00001 0.00000 0.00021 0.00021 2.08395 A10 2.07666 -0.00003 0.00000 -0.00012 -0.00012 2.07653 A11 2.11686 0.00004 0.00000 0.00038 0.00038 2.11724 A12 2.08967 -0.00001 0.00000 -0.00025 -0.00025 2.08941 A13 2.10428 0.00007 0.00000 0.00025 0.00025 2.10453 A14 2.04059 -0.00004 0.00000 -0.00017 -0.00017 2.04042 A15 2.13832 -0.00002 0.00000 -0.00008 -0.00008 2.13824 A16 2.08390 -0.00003 0.00000 -0.00012 -0.00012 2.08378 A17 2.10298 0.00000 0.00000 -0.00010 -0.00010 2.10288 A18 2.09630 0.00003 0.00000 0.00022 0.00022 2.09652 A19 1.96146 -0.00012 0.00000 -0.00028 -0.00028 1.96119 A20 2.20186 -0.00013 0.00000 -0.00038 -0.00038 2.20148 A21 2.11986 0.00024 0.00000 0.00065 0.00065 2.12052 A22 1.93915 -0.00026 0.00000 -0.00064 -0.00064 1.93852 A23 1.74398 0.00000 0.00000 0.00018 0.00018 1.74416 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.809866D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3927 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0001 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3906 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.7553 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4827 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3564 -DE/DX = 0.0001 ! ! R14 R(8,12) 1.2195 -DE/DX = 0.0 ! ! R15 R(9,10) 1.44 -DE/DX = -0.0001 ! ! R16 R(10,11) 0.9916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6258 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.4668 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.9074 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2536 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.8384 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1721 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.4386 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.3893 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9836 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2873 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7291 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5662 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 116.9173 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.5164 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3987 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4921 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1092 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.3835 -DE/DX = -0.0001 ! ! A20 A(5,8,12) 126.1572 -DE/DX = -0.0001 ! ! A21 A(9,8,12) 121.4593 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 111.1052 -DE/DX = -0.0003 ! ! A23 A(9,10,11) 99.9228 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 0.0 -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 0.960422D+00 0.244115D+01 0.814280D+01 x -0.958771D+00 -0.243695D+01 -0.812880D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.563054D-01 0.143114D+00 0.477377D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.924092D+02 0.136936D+02 0.152362D+02 aniso 0.941763D+02 0.139555D+02 0.155276D+02 xx 0.114067D+03 0.169030D+02 0.188072D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339279D+02 0.502760D+01 0.559395D+01 zx -0.182714D+02 -0.270755D+01 -0.301255D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.129232D+03 0.191503D+02 0.213075D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02666183 0.00000000 0.08560407 6 2.66423092 0.00000000 0.15369714 6 4.01226854 -0.00000000 -2.11373274 6 2.77467285 0.00000000 -4.43198705 6 0.12725473 0.00000000 -4.47302927 6 -1.25520500 0.00000000 -2.21302437 1 -3.30295070 0.00000000 -2.26110931 6 -1.10230556 0.00000000 -6.99074896 8 -3.66027775 0.00000000 -6.82777063 8 -4.79960017 0.00000000 -9.29906103 1 -3.25848523 0.00000000 -10.36512824 8 -0.02702176 0.00000000 -9.02902519 1 3.81761555 -0.00000000 -6.19429227 17 7.32838112 -0.00000000 -2.03883798 1 3.66932651 -0.00000000 1.94040468 1 -1.02848860 0.00000000 1.84544785 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.960422D+00 0.244115D+01 0.814280D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.960422D+00 0.244115D+01 0.814280D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.924092D+02 0.136936D+02 0.152362D+02 aniso 0.941763D+02 0.139555D+02 0.155276D+02 xx 0.127042D+03 0.188256D+02 0.209463D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339279D+02 0.502760D+01 0.559395D+01 zx 0.190334D+02 0.282045D+01 0.313818D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.116258D+03 0.172277D+02 0.191684D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H5O3Cl mcPBA syn syn conformer 2\\0,1\C,-0.0443946694,0.,0.0 16740291\C,0.0014602946,0.,1.4121935984\C,1.2410894542,0.,2.053974127\ C,2.4273524115,0.,1.3282730387\C,2.3669018239,0.,-0.0715439754\C,1.130 1271521,0.,-0.7317389175\H,1.0920008624,0.,-1.8149872419\C,3.658785061 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A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 13 minutes 34.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:32:25 2020.