Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513583/Gau-12886.inp" -scrdir="/scratch/webmo-13362/513583/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12887. 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). 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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. -------------------------------------------- #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 anti ----------------------- 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 180. D7 180. D8 180. D9 0. 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) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,12) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,12) 0.0 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) 180.0 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 4.775157 0.000000 -0.028682 10 8 0 5.969380 0.000000 -0.832960 11 1 0 6.656751 0.000000 -0.118278 12 8 0 3.736781 0.000000 -2.022084 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 4.775243 4.983107 4.134111 2.743363 2.360770 10 O 6.027215 6.371891 5.572121 4.182129 3.649678 11 H 6.657802 6.826775 5.865346 4.489244 4.243731 12 O 4.248806 5.064154 4.812030 3.658748 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 3.638198 3.969411 1.355662 0.000000 10 O 4.770662 4.847038 2.305919 1.439803 0.000000 11 H 5.487809 5.690048 3.070838 1.883726 0.991589 12 O 2.857807 2.529834 1.219494 2.247637 2.529528 13 H 3.419445 4.304801 2.761506 2.421352 3.803750 14 Cl 4.538891 5.623053 5.241868 5.248220 6.657077 15 H 3.407027 4.315186 5.358552 6.040331 7.441409 16 H 2.151933 2.499866 4.616287 5.742318 6.920564 11 12 13 14 15 11 H 0.000000 12 O 3.485786 0.000000 13 H 3.881447 3.980033 0.000000 14 Cl 6.719864 6.372918 2.860542 0.000000 15 H 7.865252 6.130814 4.297370 2.858569 0.000000 16 H 7.612954 4.911999 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 -2.373609 -0.817583 -0.000000 2 6 0 -2.428559 0.577165 -0.000000 3 6 0 -1.238156 1.306978 -0.000000 4 6 0 0.000000 0.672516 0.000000 5 6 0 0.039268 -0.729103 0.000000 6 6 0 -1.146348 -1.475059 -0.000000 7 1 0 -1.086444 -2.557751 -0.000000 8 6 0 1.318866 -1.477517 0.000000 9 8 0 2.398975 -0.658258 0.000000 10 8 0 3.623934 -1.414899 0.000000 11 1 0 4.282638 -0.673711 0.000000 12 8 0 1.439879 -2.690992 0.000000 13 1 0 0.913795 1.254119 0.000000 14 17 0 -1.303751 3.061102 -0.000000 15 1 0 -3.380702 1.097001 -0.000000 16 1 0 -3.296583 -1.389583 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7609894 0.5405952 0.4136205 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 641.5721302896 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 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) = -955.531184764 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -- -101.55926 -19.25446 -19.23539 -19.14172 -10.32921 Alpha occ. eigenvalues -- -10.26912 -10.23045 -10.22395 -10.22302 -10.21798 Alpha occ. eigenvalues -- -10.21581 -9.47558 -7.23959 -7.22982 -7.22950 Alpha occ. eigenvalues -- -1.17069 -1.04322 -0.94909 -0.90573 -0.85300 Alpha occ. eigenvalues -- -0.78475 -0.75269 -0.66885 -0.62870 -0.58581 Alpha occ. eigenvalues -- -0.55223 -0.53436 -0.50880 -0.48255 -0.48071 Alpha occ. eigenvalues -- -0.45982 -0.44734 -0.44643 -0.41160 -0.38899 Alpha occ. eigenvalues -- -0.38399 -0.37439 -0.37255 -0.34059 -0.32465 Alpha occ. eigenvalues -- -0.28678 -0.28186 -0.27670 -0.26104 Alpha virt. eigenvalues -- -0.06257 -0.02671 -0.00815 0.01961 0.04435 Alpha virt. eigenvalues -- 0.06607 0.10650 0.14165 0.15036 0.15379 Alpha virt. eigenvalues -- 0.17656 0.22714 0.24656 0.25572 0.27880 Alpha virt. eigenvalues -- 0.28128 0.34812 0.36475 0.38517 0.39886 Alpha virt. eigenvalues -- 0.42668 0.43401 0.49659 0.50339 0.50788 Alpha virt. eigenvalues -- 0.53376 0.54022 0.54922 0.57757 0.58282 Alpha virt. eigenvalues -- 0.58460 0.59171 0.61402 0.61855 0.63396 Alpha virt. eigenvalues -- 0.67049 0.67857 0.73324 0.74078 0.74436 Alpha virt. eigenvalues -- 0.75376 0.79003 0.80957 0.81650 0.82838 Alpha virt. eigenvalues -- 0.84042 0.86056 0.86167 0.87342 0.88676 Alpha virt. eigenvalues -- 0.90415 0.91732 0.93013 0.94789 0.95740 Alpha virt. eigenvalues -- 0.96537 1.00527 1.04378 1.06051 1.06361 Alpha virt. eigenvalues -- 1.08314 1.12138 1.16947 1.21098 1.21970 Alpha virt. eigenvalues -- 1.23134 1.27286 1.28172 1.32507 1.33153 Alpha virt. eigenvalues -- 1.36546 1.37838 1.42854 1.44595 1.45266 Alpha virt. eigenvalues -- 1.45853 1.45929 1.51641 1.53792 1.57366 Alpha virt. eigenvalues -- 1.64784 1.70454 1.72401 1.75119 1.75950 Alpha virt. eigenvalues -- 1.79163 1.83678 1.85903 1.87957 1.89784 Alpha virt. eigenvalues -- 1.91052 1.95576 1.99309 2.00675 2.03233 Alpha virt. eigenvalues -- 2.06615 2.11796 2.12343 2.12618 2.14038 Alpha virt. eigenvalues -- 2.18434 2.24992 2.25595 2.27370 2.30620 Alpha virt. eigenvalues -- 2.37550 2.38154 2.46515 2.46830 2.55649 Alpha virt. eigenvalues -- 2.58703 2.60020 2.64102 2.68852 2.68865 Alpha virt. eigenvalues -- 2.73644 2.74990 2.81200 2.88923 2.96229 Alpha virt. eigenvalues -- 2.99145 3.12611 3.19312 3.38625 3.55692 Alpha virt. eigenvalues -- 3.93708 4.03798 4.07842 4.09075 4.23237 Alpha virt. eigenvalues -- 4.24872 4.33446 4.38602 4.49096 4.69348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905878 0.520795 -0.021363 -0.037722 -0.019083 0.491525 2 C 0.520795 4.918103 0.527425 -0.046895 -0.032415 -0.034465 3 C -0.021363 0.527425 4.967680 0.484139 -0.009355 -0.036580 4 C -0.037722 -0.046895 0.484139 5.105148 0.468821 -0.080182 5 C -0.019083 -0.032415 -0.009355 0.468821 4.901460 0.518388 6 C 0.491525 -0.034465 -0.036580 -0.080182 0.518388 4.983921 7 H -0.040329 0.004318 0.000308 0.005565 -0.040426 0.356768 8 C 0.006561 0.000542 0.003245 -0.041965 0.336778 -0.035692 9 O -0.000055 0.000003 0.000343 -0.002343 -0.070758 0.005018 10 O 0.000000 -0.000000 0.000000 0.000005 0.002113 -0.000037 11 H -0.000000 0.000000 -0.000001 -0.000051 -0.000080 -0.000001 12 O 0.000796 -0.000006 -0.000069 0.003688 -0.074592 0.001021 13 H 0.000156 0.004296 -0.042264 0.357724 -0.034202 0.004957 14 Cl 0.004401 -0.067000 0.240012 -0.066218 0.004183 0.000557 15 H -0.037570 0.362360 -0.041684 0.004580 0.000409 0.004325 16 H 0.362491 -0.041345 0.004340 0.000923 0.003089 -0.036666 7 8 9 10 11 12 1 C -0.040329 0.006561 -0.000055 0.000000 -0.000000 0.000796 2 C 0.004318 0.000542 0.000003 -0.000000 0.000000 -0.000006 3 C 0.000308 0.003245 0.000343 0.000000 -0.000001 -0.000069 4 C 0.005565 -0.041965 -0.002343 0.000005 -0.000051 0.003688 5 C -0.040426 0.336778 -0.070758 0.002113 -0.000080 -0.074592 6 C 0.356768 -0.035692 0.005018 -0.000037 -0.000001 0.001021 7 H 0.535251 -0.007640 0.000339 -0.000003 -0.000000 0.013548 8 C -0.007640 4.396609 0.165046 -0.019012 0.003662 0.576908 9 O 0.000339 0.165046 8.245511 0.065847 -0.017001 -0.085072 10 O -0.000003 -0.019012 0.065847 8.084265 0.215590 0.001160 11 H -0.000000 0.003662 -0.017001 0.215590 0.372966 0.001001 12 O 0.013548 0.576908 -0.085072 0.001160 0.001001 8.024611 13 H -0.000133 -0.011420 0.010757 -0.000226 -0.000019 0.000093 14 Cl 0.000011 -0.000102 -0.000004 -0.000000 -0.000000 0.000000 15 H -0.000132 0.000006 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004272 -0.000180 0.000000 -0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000156 0.004401 -0.037570 0.362491 2 C 0.004296 -0.067000 0.362360 -0.041345 3 C -0.042264 0.240012 -0.041684 0.004340 4 C 0.357724 -0.066218 0.004580 0.000923 5 C -0.034202 0.004183 0.000409 0.003089 6 C 0.004957 0.000557 0.004325 -0.036666 7 H -0.000133 0.000011 -0.000132 -0.004272 8 C -0.011420 -0.000102 0.000006 -0.000180 9 O 0.010757 -0.000004 0.000000 0.000000 10 O -0.000226 -0.000000 -0.000000 -0.000000 11 H -0.000019 -0.000000 -0.000000 0.000000 12 O 0.000093 0.000000 0.000000 0.000001 13 H 0.533762 -0.000392 -0.000148 0.000015 14 Cl -0.000392 16.895687 -0.000402 -0.000150 15 H -0.000148 -0.000402 0.549490 -0.005396 16 H 0.000015 -0.000150 -0.005396 0.563994 Mulliken charges: 1 1 C -0.136481 2 C -0.115715 3 C -0.076174 4 C -0.155216 5 C 0.045671 6 C -0.142857 7 H 0.176828 8 C 0.626653 9 O -0.317631 10 O -0.349702 11 H 0.423935 12 O -0.463088 13 H 0.177042 14 Cl -0.010583 15 H 0.164163 16 H 0.153155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C 0.048448 3 C -0.076174 4 C 0.021826 5 C 0.045671 6 C 0.033971 8 C 0.626653 9 O -0.317631 10 O 0.074233 12 O -0.463088 14 Cl -0.010583 Electronic spatial extent (au): = 2409.0941 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4701 Y= 1.7288 Z= 0.0000 Tot= 1.7916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8074 YY= -79.6645 ZZ= -69.9208 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3235 YY= -12.5336 ZZ= -2.7899 XY= 10.1759 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.5686 YYY= 14.6890 ZZZ= -0.0000 XYY= -13.3352 XXY= 8.8045 XXZ= 0.0000 XZZ= 12.6899 YZZ= -2.8521 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.4816 YYYY= -1446.7446 ZZZZ= -66.6220 XXXY= 363.5824 XXXZ= -0.0000 YYYX= 414.4006 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -520.8566 XXZZ= -274.0015 YYZZ= -245.0062 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 112.0812 N-N= 6.415721302896D+02 E-N=-3.533519984624D+03 KE= 9.496164095682D+02 Symmetry A' KE= 8.839357178356D+02 Symmetry A" KE= 6.568069173258D+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 0.000505985 -0.000000000 0.000268916 2 6 0.000004795 0.000000000 0.000607167 3 6 -0.000654337 0.000000000 -0.000798928 4 6 -0.001186303 0.000000000 -0.000356466 5 6 0.000039293 0.000000000 0.004521567 6 6 0.000223795 -0.000000000 -0.000041524 7 1 0.000676419 -0.000000000 0.000087454 8 6 0.011783894 -0.000000000 -0.037323250 9 8 0.003480686 -0.000000000 0.023071075 10 8 0.010103623 -0.000000000 -0.001027125 11 1 -0.015138675 0.000000000 -0.005823674 12 8 -0.009479815 0.000000000 0.015846679 13 1 -0.000304910 0.000000000 -0.000003874 14 17 -0.000002001 0.000000000 0.000939275 15 1 -0.000015871 0.000000000 0.000056451 16 1 -0.000036578 0.000000000 -0.000023743 ------------------------------------------------------------------- Cartesian Forces: Max 0.037323250 RMS 0.007649528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016386613 RMS 0.004171988 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=-3.81785825D-03 EMin= 7.68291998D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02516933 RMS(Int)= 0.00060797 Iteration 2 RMS(Cart)= 0.00068392 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.92D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00015 0.00000 0.00036 0.00036 2.63809 R2 2.63103 0.00025 0.00000 0.00049 0.00049 2.63152 R3 2.05196 0.00004 0.00000 0.00012 0.00012 2.05208 R4 2.63865 -0.00069 0.00000 -0.00143 -0.00143 2.63721 R5 2.04999 0.00004 0.00000 0.00012 0.00012 2.05011 R6 2.62908 0.00045 0.00000 0.00097 0.00097 2.63005 R7 3.31713 0.00094 0.00000 0.00309 0.00309 3.32022 R8 2.64972 0.00027 0.00000 0.00057 0.00057 2.65028 R9 2.04692 -0.00027 0.00000 -0.00074 -0.00074 2.04618 R10 2.64706 -0.00096 0.00000 -0.00214 -0.00214 2.64492 R11 2.80132 0.00346 0.00000 0.00998 0.00998 2.81130 R12 2.04912 -0.00008 0.00000 -0.00021 -0.00021 2.04891 R13 2.56183 0.00801 0.00000 0.01478 0.01478 2.57661 R14 2.30451 -0.01639 0.00000 -0.01707 -0.01707 2.28744 R15 2.72083 -0.00035 0.00000 -0.00087 -0.00087 2.71996 R16 1.87383 -0.01469 0.00000 -0.02963 -0.02963 1.84420 A1 2.10199 0.00040 0.00000 0.00173 0.00173 2.10372 A2 2.08622 -0.00020 0.00000 -0.00085 -0.00085 2.08538 A3 2.09497 -0.00020 0.00000 -0.00088 -0.00088 2.09409 A4 2.08140 -0.00048 0.00000 -0.00207 -0.00207 2.07933 A5 2.10991 0.00028 0.00000 0.00129 0.00129 2.11120 A6 2.09187 0.00020 0.00000 0.00078 0.00078 2.09265 A7 2.11807 -0.00011 0.00000 -0.00038 -0.00038 2.11769 A8 2.08340 0.00005 0.00000 0.00017 0.00017 2.08357 A9 2.08171 0.00006 0.00000 0.00021 0.00021 2.08192 A10 2.07234 0.00065 0.00000 0.00281 0.00281 2.07515 A11 2.10125 -0.00048 0.00000 -0.00234 -0.00234 2.09891 A12 2.10959 -0.00017 0.00000 -0.00047 -0.00047 2.10913 A13 2.10438 -0.00076 0.00000 -0.00321 -0.00321 2.10117 A14 2.12803 0.00277 0.00000 0.01103 0.01103 2.13907 A15 2.05077 -0.00201 0.00000 -0.00782 -0.00782 2.04295 A16 2.08818 0.00031 0.00000 0.00113 0.00113 2.08931 A17 2.11789 0.00054 0.00000 0.00367 0.00367 2.12156 A18 2.07712 -0.00085 0.00000 -0.00480 -0.00480 2.07232 A19 1.96345 -0.01087 0.00000 -0.04282 -0.04282 1.92062 A20 2.19942 -0.00437 0.00000 -0.01723 -0.01723 2.18219 A21 2.12032 0.01524 0.00000 0.06006 0.06006 2.18037 A22 1.93935 -0.01024 0.00000 -0.04032 -0.04032 1.89903 A23 1.74402 -0.01288 0.00000 -0.07863 -0.07863 1.66539 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016387 0.000450 NO RMS Force 0.004172 0.000300 NO Maximum Displacement 0.152957 0.001800 NO RMS Displacement 0.025226 0.001200 NO Predicted change in Energy=-1.938152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011531 0.000000 -0.000456 2 6 0 0.011516 0.000000 1.395562 3 6 0 1.230469 0.000000 2.075063 4 6 0 2.441464 -0.000000 1.389140 5 6 0 2.426033 -0.000000 -0.013244 6 6 0 1.210971 0.000000 -0.707928 7 1 0 1.230326 0.000000 -1.791990 8 6 0 3.671012 -0.000000 -0.827623 9 8 0 4.763272 -0.000000 -0.011505 10 8 0 5.950505 -0.000000 -0.825250 11 1 0 6.575809 -0.000000 -0.075989 12 8 0 3.709883 -0.000000 -2.037459 13 1 0 3.377164 -0.000000 1.934028 14 17 0 1.237899 0.000000 3.832034 15 1 0 -0.918764 0.000000 1.953703 16 1 0 -0.933751 0.000000 -0.534918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.406988 1.395553 0.000000 4 C 2.799206 2.429957 1.391760 0.000000 5 C 2.414536 2.795465 2.406324 1.402469 0.000000 6 C 1.392542 2.421439 2.783059 2.431421 1.399629 7 H 2.166808 3.412622 3.867052 3.403886 2.143280 8 C 3.751800 4.281876 3.792338 2.534922 1.487678 9 O 4.751754 4.955706 4.102981 2.711568 2.337240 10 O 5.995973 6.340630 5.539905 4.149324 3.616802 11 H 6.564713 6.727214 5.761917 4.386276 4.150251 12 O 4.222226 5.046143 4.802117 3.653830 2.397023 13 H 3.881974 3.408451 2.151323 1.082792 2.167145 14 Cl 4.023923 2.727712 1.756987 2.723288 4.024651 15 H 2.164298 1.084870 2.152657 3.407325 3.880276 16 H 1.085912 2.149484 3.390553 3.885109 3.400042 6 7 8 9 10 6 C 0.000000 7 H 1.084234 0.000000 8 C 2.462951 2.624299 0.000000 9 O 3.619923 3.956239 1.363481 0.000000 10 O 4.740985 4.818160 2.279494 1.439341 0.000000 11 H 5.401929 5.614165 3.000467 1.813684 0.975908 12 O 2.830585 2.491677 1.210460 2.283444 2.547516 13 H 3.416478 4.300246 2.777240 2.388805 3.773022 14 Cl 4.540042 5.624028 5.256656 5.215462 6.625627 15 H 3.408820 4.318426 5.366732 6.012285 7.410090 16 H 2.151689 2.502690 4.614056 5.721016 6.890374 11 12 13 14 15 11 H 0.000000 12 O 3.472881 0.000000 13 H 3.777764 3.985400 0.000000 14 Cl 6.615582 6.368803 2.859874 0.000000 15 H 7.764553 6.111771 4.295974 2.859952 0.000000 16 H 7.523570 4.880672 4.967865 4.877123 2.488666 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 -2.354191 -0.845905 0.000000 2 6 0 -2.426979 0.548215 0.000000 3 6 0 -1.245104 1.290334 0.000000 4 6 0 0.000000 0.668472 0.000000 5 6 0 0.057694 -0.732810 -0.000000 6 6 0 -1.119502 -1.489889 -0.000000 7 1 0 -1.043662 -2.571468 -0.000000 8 6 0 1.343433 -1.481182 -0.000000 9 8 0 2.391665 -0.609236 -0.000000 10 8 0 3.619703 -1.359985 -0.000000 11 1 0 4.205100 -0.579147 -0.000000 12 8 0 1.445319 -2.687347 -0.000000 13 1 0 0.906024 1.261396 0.000000 14 17 0 -1.329274 3.045304 0.000000 15 1 0 -3.385090 1.057102 0.000000 16 1 0 -3.270326 -1.428916 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7575882 0.5450474 0.4160315 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 642.5353924644 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= 4.56D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513583/Gau-12887.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.000000 -0.000000 -0.005379 Ang= -0.62 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) = -955.532555670 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000107359 -0.000000000 -0.000204246 2 6 -0.000131044 0.000000000 0.000086440 3 6 0.000103007 -0.000000000 -0.000632044 4 6 -0.000754404 -0.000000000 -0.000202356 5 6 -0.001955472 0.000000000 0.002611699 6 6 -0.000799666 0.000000000 0.000669506 7 1 -0.000064422 -0.000000000 0.000028680 8 6 -0.004277890 -0.000000000 -0.009511526 9 8 -0.005071486 -0.000000000 -0.000995650 10 8 0.007306401 0.000000000 0.002895205 11 1 0.003583090 -0.000000000 -0.003689310 12 8 0.002475538 0.000000000 0.008404182 13 1 -0.000252619 0.000000000 0.000275838 14 17 0.000063374 0.000000000 0.000306520 15 1 -0.000008417 -0.000000000 -0.000063008 16 1 -0.000108632 -0.000000000 0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511526 RMS 0.002555811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009433026 RMS 0.002240223 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= -1.37D-03 DEPred=-1.94D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7118D-01 Trust test= 7.07D-01 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00999 0.01425 0.01748 0.02081 Eigenvalues --- 0.02125 0.02136 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.18535 0.22004 0.22943 Eigenvalues --- 0.23500 0.24293 0.25000 0.25000 0.25000 Eigenvalues --- 0.28123 0.29985 0.34964 0.35297 0.35420 Eigenvalues --- 0.35474 0.35612 0.41768 0.42295 0.43595 Eigenvalues --- 0.45691 0.45919 0.46472 0.47023 0.49198 Eigenvalues --- 0.53473 0.90843 RFO step: Lambda=-5.32287126D-04 EMin= 7.68291998D-03 Quartic linear search produced a step of -0.22142. Iteration 1 RMS(Cart)= 0.01292915 RMS(Int)= 0.00008147 Iteration 2 RMS(Cart)= 0.00007275 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 4.33D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00032 -0.00008 -0.00042 -0.00050 2.63759 R2 2.63152 -0.00003 -0.00011 0.00014 0.00003 2.63155 R3 2.05208 0.00008 -0.00003 0.00023 0.00020 2.05228 R4 2.63721 -0.00009 0.00032 -0.00069 -0.00037 2.63684 R5 2.05011 -0.00003 -0.00003 -0.00001 -0.00004 2.05007 R6 2.63005 -0.00005 -0.00021 0.00026 0.00004 2.63009 R7 3.32022 0.00031 -0.00069 0.00193 0.00125 3.32147 R8 2.65028 0.00008 -0.00013 0.00036 0.00024 2.65052 R9 2.04618 -0.00008 0.00016 -0.00044 -0.00028 2.04590 R10 2.64492 0.00088 0.00047 0.00074 0.00122 2.64613 R11 2.81130 0.00495 -0.00221 0.01488 0.01267 2.82397 R12 2.04891 -0.00003 0.00005 -0.00014 -0.00010 2.04881 R13 2.57661 0.00359 -0.00327 0.01058 0.00731 2.58392 R14 2.28744 -0.00832 0.00378 -0.01299 -0.00921 2.27823 R15 2.71996 0.00943 0.00019 0.01819 0.01838 2.73834 R16 1.84420 -0.00054 0.00656 -0.01169 -0.00512 1.83907 A1 2.10372 -0.00016 -0.00038 0.00001 -0.00037 2.10335 A2 2.08538 0.00001 0.00019 -0.00035 -0.00017 2.08521 A3 2.09409 0.00015 0.00019 0.00034 0.00054 2.09463 A4 2.07933 -0.00023 0.00046 -0.00171 -0.00125 2.07808 A5 2.11120 0.00005 -0.00029 0.00066 0.00037 2.11158 A6 2.09265 0.00017 -0.00017 0.00105 0.00088 2.09353 A7 2.11769 0.00041 0.00008 0.00103 0.00111 2.11881 A8 2.08357 -0.00010 -0.00004 -0.00020 -0.00024 2.08333 A9 2.08192 -0.00031 -0.00005 -0.00083 -0.00087 2.08105 A10 2.07515 0.00032 -0.00062 0.00213 0.00151 2.07666 A11 2.09891 -0.00053 0.00052 -0.00323 -0.00271 2.09620 A12 2.10913 0.00022 0.00010 0.00110 0.00120 2.11033 A13 2.10117 -0.00108 0.00071 -0.00452 -0.00381 2.09736 A14 2.13907 0.00129 -0.00244 0.00807 0.00563 2.14469 A15 2.04295 -0.00021 0.00173 -0.00355 -0.00182 2.04113 A16 2.08931 0.00074 -0.00025 0.00306 0.00281 2.09212 A17 2.12156 -0.00044 -0.00081 -0.00027 -0.00108 2.12048 A18 2.07232 -0.00031 0.00106 -0.00279 -0.00173 2.07059 A19 1.92062 0.00267 0.00948 -0.00751 0.00197 1.92259 A20 2.18219 0.00181 0.00382 -0.00075 0.00307 2.18526 A21 2.18037 -0.00447 -0.01330 0.00826 -0.00504 2.17534 A22 1.89903 0.00553 0.00893 0.00231 0.01123 1.91026 A23 1.66539 0.00943 0.01741 0.01645 0.03386 1.69925 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009433 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.074446 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-3.901009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006247 -0.000000 0.001047 2 6 0 0.003654 -0.000000 1.396797 3 6 0 1.222029 0.000000 2.076929 4 6 0 2.434215 0.000000 1.393067 5 6 0 2.423297 -0.000000 -0.009485 6 6 0 1.207265 -0.000000 -0.703772 7 1 0 1.227851 -0.000000 -1.787759 8 6 0 3.671913 -0.000000 -0.830541 9 8 0 4.770844 0.000000 -0.016908 10 8 0 5.971692 0.000000 -0.827936 11 1 0 6.615204 0.000000 -0.097866 12 8 0 3.711423 -0.000000 -2.035482 13 1 0 3.367370 0.000000 1.942009 14 17 0 1.227993 0.000000 3.834567 15 1 0 -0.927429 -0.000000 1.953557 16 1 0 -0.938229 -0.000000 -0.535056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395753 0.000000 3 C 2.405705 1.395355 0.000000 4 C 2.798705 2.430563 1.391783 0.000000 5 C 2.417073 2.798625 2.407523 1.402595 0.000000 6 C 1.392557 2.420965 2.780740 2.429432 1.400274 7 H 2.166136 3.411753 3.864693 3.401907 2.142744 8 C 3.758809 4.291521 3.802014 2.544864 1.494381 9 O 4.764631 4.972390 4.120466 2.729078 2.347559 10 O 6.022769 6.369216 5.567543 4.176913 3.641561 11 H 6.609698 6.778393 5.815159 4.438869 4.192839 12 O 4.227976 5.052533 4.807183 3.658717 2.400819 13 H 3.881300 3.407615 2.149579 1.082643 2.167857 14 Cl 4.023498 2.727952 1.757648 2.723213 4.025604 15 H 2.164266 1.084849 2.152996 3.408049 3.883414 16 H 1.086020 2.149233 3.389570 3.884718 3.402364 6 7 8 9 10 6 C 0.000000 7 H 1.084183 0.000000 8 C 2.467906 2.624825 0.000000 9 O 3.629170 3.960898 1.367351 0.000000 10 O 4.766044 4.839968 2.299781 1.449069 0.000000 11 H 5.441776 5.646178 3.033114 1.846136 0.973197 12 O 2.836240 2.495896 1.205588 2.279696 2.562612 13 H 3.415583 4.299851 2.789226 2.409792 3.801985 14 Cl 4.538386 5.622326 5.266495 5.233130 6.651437 15 H 3.408565 4.317717 5.376351 6.029349 7.438722 16 H 2.152118 2.502233 4.619602 5.732538 6.916125 11 12 13 14 15 11 H 0.000000 12 O 3.490889 0.000000 13 H 3.835299 3.992344 0.000000 14 Cl 6.669788 6.373766 2.856345 0.000000 15 H 7.816627 6.118119 4.294815 2.860777 0.000000 16 H 7.566075 4.885749 4.967297 4.877102 2.488636 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 -2.365704 -0.824020 0.000000 2 6 0 -2.428462 0.570322 -0.000000 3 6 0 -1.240538 1.302343 -0.000000 4 6 0 0.000000 0.671371 -0.000000 5 6 0 0.049554 -0.730348 0.000000 6 6 0 -1.135418 -1.476410 0.000000 7 1 0 -1.068124 -2.558502 0.000000 8 6 0 1.332403 -1.496816 0.000000 9 8 0 2.395239 -0.636566 0.000000 10 8 0 3.629932 -1.395075 0.000000 11 1 0 4.241374 -0.637942 0.000000 12 8 0 1.423819 -2.698933 0.000000 13 1 0 0.908624 1.260029 -0.000000 14 17 0 -1.310348 3.058604 -0.000000 15 1 0 -3.382681 1.086427 -0.000000 16 1 0 -3.286192 -1.400338 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7548548 0.5417606 0.4139619 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 641.4277223483 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= 4.55D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513583/Gau-12887.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000000 0.000000 0.004056 Ang= 0.46 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) = -955.532933077 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000008102 -0.000000000 -0.000212711 2 6 -0.000040977 0.000000000 0.000134020 3 6 0.000043577 -0.000000000 -0.000314064 4 6 0.000154011 -0.000000000 -0.000435271 5 6 -0.000362605 0.000000000 0.001677133 6 6 0.000070451 -0.000000000 -0.000030189 7 1 -0.000166185 -0.000000000 -0.000108519 8 6 -0.001360463 -0.000000000 -0.002349147 9 8 0.000508694 0.000000000 0.000924273 10 8 -0.000959232 -0.000000000 -0.002369282 11 1 0.000801423 0.000000000 0.001662643 12 8 0.001111428 0.000000000 0.001292762 13 1 0.000087522 0.000000000 0.000138666 14 17 0.000059614 0.000000000 0.000060194 15 1 0.000012528 -0.000000000 -0.000032831 16 1 0.000032113 -0.000000000 -0.000037677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369282 RMS 0.000717855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776922 RMS 0.000400204 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= -3.77D-04 DEPred=-3.90D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 6.2425D-01 1.3601D-01 Trust test= 9.67D-01 RLast= 4.53D-02 DXMaxT set to 3.71D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00999 0.01421 0.01747 0.02081 Eigenvalues --- 0.02125 0.02136 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.15958 0.16000 Eigenvalues --- 0.16000 0.16012 0.19453 0.21987 0.22580 Eigenvalues --- 0.23525 0.24000 0.25000 0.25000 0.25909 Eigenvalues --- 0.27868 0.29986 0.34723 0.35298 0.35420 Eigenvalues --- 0.35477 0.35620 0.41631 0.42302 0.45279 Eigenvalues --- 0.45739 0.46152 0.46617 0.47064 0.49687 Eigenvalues --- 0.52286 0.87012 RFO step: Lambda=-3.26267540D-05 EMin= 7.68291998D-03 Quartic linear search produced a step of -0.01930. Iteration 1 RMS(Cart)= 0.00177609 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.69D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 0.00008 0.00001 0.00015 0.00016 2.63775 R2 2.63155 -0.00019 -0.00000 -0.00037 -0.00037 2.63118 R3 2.05228 -0.00001 -0.00000 -0.00001 -0.00001 2.05227 R4 2.63684 0.00008 0.00001 0.00014 0.00015 2.63699 R5 2.05007 -0.00003 0.00000 -0.00008 -0.00008 2.04999 R6 2.63009 -0.00011 -0.00000 -0.00024 -0.00024 2.62985 R7 3.32147 0.00006 -0.00002 0.00031 0.00028 3.32175 R8 2.65052 -0.00052 -0.00000 -0.00113 -0.00114 2.64938 R9 2.04590 0.00015 0.00001 0.00037 0.00038 2.04628 R10 2.64613 0.00014 -0.00002 0.00036 0.00034 2.64647 R11 2.82397 0.00055 -0.00024 0.00254 0.00230 2.82627 R12 2.04881 0.00011 0.00000 0.00028 0.00028 2.04909 R13 2.58392 0.00041 -0.00014 0.00136 0.00122 2.58514 R14 2.27823 -0.00126 0.00018 -0.00205 -0.00188 2.27635 R15 2.73834 0.00026 -0.00035 0.00201 0.00165 2.74000 R16 1.83907 0.00178 0.00010 0.00298 0.00308 1.84215 A1 2.10335 -0.00012 0.00001 -0.00045 -0.00044 2.10291 A2 2.08521 0.00011 0.00000 0.00050 0.00050 2.08571 A3 2.09463 0.00001 -0.00001 -0.00005 -0.00006 2.09456 A4 2.07808 -0.00004 0.00002 -0.00015 -0.00013 2.07795 A5 2.11158 -0.00000 -0.00001 -0.00008 -0.00008 2.11150 A6 2.09353 0.00004 -0.00002 0.00023 0.00021 2.09374 A7 2.11881 0.00014 -0.00002 0.00066 0.00064 2.11945 A8 2.08333 0.00003 0.00000 0.00008 0.00008 2.08341 A9 2.08105 -0.00017 0.00002 -0.00074 -0.00072 2.08033 A10 2.07666 -0.00019 -0.00003 -0.00078 -0.00081 2.07585 A11 2.09620 0.00002 0.00005 -0.00022 -0.00017 2.09603 A12 2.11033 0.00017 -0.00002 0.00101 0.00098 2.11131 A13 2.09736 0.00026 0.00007 0.00068 0.00075 2.09811 A14 2.14469 -0.00002 -0.00011 0.00041 0.00030 2.14500 A15 2.04113 -0.00024 0.00004 -0.00109 -0.00105 2.04008 A16 2.09212 -0.00004 -0.00005 0.00004 -0.00001 2.09211 A17 2.12048 -0.00015 0.00002 -0.00103 -0.00100 2.11947 A18 2.07059 0.00019 0.00003 0.00098 0.00102 2.07161 A19 1.92259 -0.00020 -0.00004 -0.00084 -0.00088 1.92171 A20 2.18526 0.00141 -0.00006 0.00563 0.00557 2.19083 A21 2.17534 -0.00122 0.00010 -0.00479 -0.00469 2.17064 A22 1.91026 -0.00093 -0.00022 -0.00301 -0.00323 1.90703 A23 1.69925 -0.00092 -0.00065 -0.00351 -0.00416 1.69509 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.011456 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-1.644826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005797 -0.000000 0.000951 2 6 0 0.003165 0.000000 1.396787 3 6 0 1.221676 0.000000 2.076839 4 6 0 2.434122 0.000000 1.393695 5 6 0 2.422828 -0.000000 -0.008252 6 6 0 1.206974 -0.000000 -0.703208 7 1 0 1.226979 -0.000000 -1.787356 8 6 0 3.671988 -0.000000 -0.830692 9 8 0 4.771189 -0.000000 -0.016336 10 8 0 5.970383 -0.000000 -0.831363 11 1 0 6.614068 -0.000000 -0.099273 12 8 0 3.717485 -0.000000 -2.034428 13 1 0 3.367059 0.000000 1.943404 14 17 0 1.227959 0.000000 3.834625 15 1 0 -0.927946 0.000000 1.953422 16 1 0 -0.938388 -0.000000 -0.535649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395839 0.000000 3 C 2.405759 1.395435 0.000000 4 C 2.799375 2.430959 1.391658 0.000000 5 C 2.417049 2.798018 2.406320 1.401993 0.000000 6 C 1.392360 2.420565 2.780086 2.429587 1.400452 7 H 2.165485 3.411230 3.864199 3.402393 2.143657 8 C 3.759333 4.292077 3.802337 2.545626 1.495596 9 O 4.765423 4.973024 4.120731 2.729481 2.348374 10 O 6.022378 6.369642 5.568470 4.178041 3.641793 11 H 6.609031 6.778070 5.814925 4.438570 4.192228 12 O 4.233131 5.056621 4.809530 3.660471 2.404480 13 H 3.882165 3.408016 2.149529 1.082844 2.168071 14 Cl 4.023771 2.728218 1.757796 2.722676 4.024352 15 H 2.164259 1.084809 2.153162 3.408341 3.882763 16 H 1.086013 2.149612 3.389833 3.885382 3.402341 6 7 8 9 10 6 C 0.000000 7 H 1.084333 0.000000 8 C 2.468308 2.625505 0.000000 9 O 3.629796 3.962062 1.367998 0.000000 10 O 4.765133 4.838782 2.298396 1.449944 0.000000 11 H 5.440717 5.645384 3.031635 1.844745 0.974826 12 O 2.841621 2.502732 1.204595 2.276617 2.554000 13 H 3.416214 4.300989 2.790804 2.410842 3.804816 14 Cl 4.537881 5.621980 5.266731 5.233008 6.652971 15 H 3.408161 4.317073 5.376865 6.029932 7.439218 16 H 2.151896 2.501116 4.619807 5.733145 6.915097 11 12 13 14 15 11 H 0.000000 12 O 3.483535 0.000000 13 H 3.836091 3.993237 0.000000 14 Cl 6.669761 6.375227 2.855252 0.000000 15 H 7.816363 6.122334 4.295016 2.861267 0.000000 16 H 7.565052 4.891165 4.968156 4.877740 2.489093 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 -2.366924 -0.822717 -0.000000 2 6 0 -2.428891 0.571746 -0.000000 3 6 0 -1.240391 1.302982 -0.000000 4 6 0 0.000000 0.671997 0.000000 5 6 0 0.048314 -0.729163 0.000000 6 6 0 -1.136898 -1.475176 -0.000000 7 1 0 -1.070824 -2.557494 -0.000000 8 6 0 1.331306 -1.497757 0.000000 9 8 0 2.394895 -0.637410 0.000000 10 8 0 3.627653 -1.400722 0.000000 11 1 0 4.239634 -0.641930 0.000000 12 8 0 1.427934 -2.698471 0.000000 13 1 0 0.908726 1.260868 0.000000 14 17 0 -1.308837 3.059446 -0.000000 15 1 0 -3.382822 1.088296 -0.000000 16 1 0 -3.287444 -1.398969 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7565149 0.5414528 0.4138744 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 641.4143497119 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= 4.55D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513583/Gau-12887.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000271 Ang= 0.03 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) = -955.532949958 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000031948 -0.000000000 -0.000061015 2 6 0.000034741 0.000000000 0.000102955 3 6 -0.000152351 -0.000000000 -0.000080594 4 6 0.000269467 -0.000000000 -0.000170856 5 6 0.000030631 0.000000000 0.000203988 6 6 0.000161718 0.000000000 -0.000094389 7 1 -0.000031968 -0.000000000 -0.000023595 8 6 -0.000728307 -0.000000000 -0.000311083 9 8 0.000362009 0.000000000 0.000554047 10 8 -0.000053441 -0.000000000 -0.000276813 11 1 0.000193239 0.000000000 0.000231462 12 8 -0.000068117 -0.000000000 -0.000114697 13 1 -0.000008895 0.000000000 0.000006253 14 17 0.000005216 0.000000000 0.000027664 15 1 0.000008983 0.000000000 0.000005960 16 1 0.000009023 0.000000000 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728307 RMS 0.000175699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705374 RMS 0.000115041 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= -1.69D-05 DEPred=-1.64D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 6.2425D-01 3.1890D-02 Trust test= 1.03D+00 RLast= 1.06D-02 DXMaxT set to 3.71D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00768 0.00999 0.01417 0.01747 0.02081 Eigenvalues --- 0.02125 0.02136 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.15832 0.15986 Eigenvalues --- 0.16000 0.16002 0.19454 0.20985 0.22048 Eigenvalues --- 0.23173 0.23637 0.24910 0.25000 0.27759 Eigenvalues --- 0.27944 0.29995 0.35296 0.35418 0.35456 Eigenvalues --- 0.35597 0.36185 0.41101 0.42284 0.44787 Eigenvalues --- 0.45716 0.46146 0.46584 0.47005 0.47256 Eigenvalues --- 0.53117 0.89729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.36788272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07994 -0.07994 Iteration 1 RMS(Cart)= 0.00088263 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.93D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63775 0.00008 0.00001 0.00018 0.00019 2.63794 R2 2.63118 0.00002 -0.00003 0.00005 0.00002 2.63119 R3 2.05227 -0.00001 -0.00000 -0.00002 -0.00002 2.05224 R4 2.63699 -0.00004 0.00001 -0.00010 -0.00008 2.63691 R5 2.04999 -0.00000 -0.00001 -0.00001 -0.00002 2.04997 R6 2.62985 0.00009 -0.00002 0.00020 0.00018 2.63003 R7 3.32175 0.00003 0.00002 0.00011 0.00013 3.32188 R8 2.64938 -0.00018 -0.00009 -0.00042 -0.00051 2.64887 R9 2.04628 -0.00000 0.00003 -0.00002 0.00001 2.04629 R10 2.64647 -0.00005 0.00003 -0.00012 -0.00009 2.64638 R11 2.82627 -0.00029 0.00018 -0.00077 -0.00058 2.82568 R12 2.04909 0.00002 0.00002 0.00006 0.00009 2.04918 R13 2.58514 0.00071 0.00010 0.00142 0.00152 2.58666 R14 2.27635 0.00011 -0.00015 0.00003 -0.00012 2.27624 R15 2.74000 0.00014 0.00013 0.00052 0.00065 2.74064 R16 1.84215 0.00030 0.00025 0.00054 0.00079 1.84294 A1 2.10291 -0.00003 -0.00004 -0.00009 -0.00012 2.10279 A2 2.08571 0.00002 0.00004 0.00006 0.00010 2.08582 A3 2.09456 0.00001 -0.00001 0.00003 0.00002 2.09458 A4 2.07795 -0.00000 -0.00001 0.00002 0.00001 2.07797 A5 2.11150 0.00001 -0.00001 0.00005 0.00005 2.11154 A6 2.09374 -0.00001 0.00002 -0.00008 -0.00006 2.09368 A7 2.11945 0.00003 0.00005 0.00016 0.00021 2.11966 A8 2.08341 -0.00001 0.00001 -0.00004 -0.00004 2.08338 A9 2.08033 -0.00002 -0.00006 -0.00012 -0.00018 2.08015 A10 2.07585 -0.00010 -0.00006 -0.00045 -0.00052 2.07533 A11 2.09603 0.00004 -0.00001 0.00015 0.00013 2.09616 A12 2.11131 0.00006 0.00008 0.00030 0.00038 2.11169 A13 2.09811 0.00016 0.00006 0.00062 0.00068 2.09879 A14 2.14500 -0.00007 0.00002 -0.00022 -0.00020 2.14479 A15 2.04008 -0.00009 -0.00008 -0.00040 -0.00048 2.03960 A16 2.09211 -0.00006 -0.00000 -0.00027 -0.00027 2.09184 A17 2.11947 -0.00000 -0.00008 -0.00007 -0.00015 2.11932 A18 2.07161 0.00007 0.00008 0.00034 0.00042 2.07202 A19 1.92171 -0.00022 -0.00007 -0.00092 -0.00099 1.92072 A20 2.19083 0.00003 0.00045 0.00009 0.00054 2.19137 A21 2.17064 0.00019 -0.00038 0.00083 0.00045 2.17110 A22 1.90703 0.00012 -0.00026 0.00058 0.00032 1.90735 A23 1.69509 -0.00001 -0.00033 0.00013 -0.00020 1.69489 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004323 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-1.183951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005706 -0.000000 0.000872 2 6 0 0.003550 -0.000000 1.396809 3 6 0 1.222243 0.000000 2.076441 4 6 0 2.434692 0.000000 1.393111 5 6 0 2.422515 -0.000000 -0.008558 6 6 0 1.206739 -0.000000 -0.703551 7 1 0 1.226345 -0.000000 -1.787752 8 6 0 3.671062 -0.000000 -0.831366 9 8 0 4.770455 0.000000 -0.015918 10 8 0 5.970649 0.000000 -0.830084 11 1 0 6.613819 0.000000 -0.096985 12 8 0 3.716684 -0.000000 -2.035035 13 1 0 3.367771 0.000000 1.942591 14 17 0 1.229039 0.000000 3.834294 15 1 0 -0.927337 -0.000000 1.953798 16 1 0 -0.938594 -0.000000 -0.535499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.405816 1.395390 0.000000 4 C 2.799697 2.431145 1.391751 0.000000 5 C 2.416827 2.797579 2.405800 1.401722 0.000000 6 C 1.392368 2.420573 2.780035 2.429786 1.400403 7 H 2.165441 3.411255 3.864196 3.402645 2.143911 8 C 3.758650 4.291318 3.801586 2.544977 1.495287 9 O 4.764779 4.971839 4.119196 2.727848 2.347952 10 O 6.022543 6.369091 5.567337 4.176791 3.641999 11 H 6.608838 6.776953 5.813164 4.436834 4.192237 12 O 4.232762 5.056176 4.808999 3.660012 2.404471 13 H 3.882494 3.408206 2.149699 1.082851 2.168062 14 Cl 4.023887 2.728215 1.757865 2.722677 4.023915 15 H 2.164369 1.084798 2.153076 3.408461 3.882313 16 H 1.086001 2.149756 3.389905 3.885691 3.402165 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.467635 2.625131 0.000000 9 O 3.629451 3.962337 1.368803 0.000000 10 O 4.765590 4.839994 2.299588 1.450286 0.000000 11 H 5.440997 5.646554 3.033008 1.845146 0.975244 12 O 2.841246 2.502586 1.204533 2.277557 2.555829 13 H 3.416450 4.301298 2.790488 2.409000 3.802985 14 Cl 4.537899 5.622046 5.266105 5.231229 6.651261 15 H 3.408193 4.317123 5.376096 6.028650 7.438562 16 H 2.151905 2.501020 4.619141 5.732645 6.915520 11 12 13 14 15 11 H 0.000000 12 O 3.485603 0.000000 13 H 3.833628 3.992900 0.000000 14 Cl 6.667144 6.374747 2.855296 0.000000 15 H 7.815034 6.121905 4.295123 2.861157 0.000000 16 H 7.565134 4.890831 4.968472 4.877881 2.489323 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 -2.366499 -0.824448 0.000000 2 6 0 -2.429027 0.570090 -0.000000 3 6 0 -1.240868 1.301794 -0.000000 4 6 0 -0.000000 0.671542 -0.000000 5 6 0 0.048456 -0.729342 0.000000 6 6 0 -1.136124 -1.476267 0.000000 7 1 0 -1.069644 -2.558606 0.000000 8 6 0 1.331421 -1.497382 0.000000 9 8 0 2.394518 -0.635148 0.000000 10 8 0 3.628801 -1.396644 0.000000 11 1 0 4.239663 -0.636414 -0.000000 12 8 0 1.429059 -2.697951 0.000000 13 1 0 0.908441 1.260863 -0.000000 14 17 0 -1.310105 3.058296 -0.000000 15 1 0 -3.383132 1.086298 -0.000000 16 1 0 -3.286718 -1.401158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7555435 0.5417056 0.4139681 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 641.4168240478 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= 4.55D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513583/Gau-12887.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000333 Ang= -0.04 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) = -955.532951193 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000007956 -0.000000000 -0.000010239 2 6 0.000029698 0.000000000 0.000027878 3 6 -0.000078068 -0.000000000 -0.000008186 4 6 0.000062422 0.000000000 0.000021253 5 6 0.000074802 -0.000000000 -0.000067162 6 6 -0.000011351 -0.000000000 -0.000031008 7 1 0.000004704 0.000000000 0.000019751 8 6 -0.000221112 -0.000000000 -0.000002473 9 8 0.000218077 0.000000000 0.000110050 10 8 0.000007887 0.000000000 0.000067811 11 1 -0.000066520 -0.000000000 -0.000069866 12 8 0.000024393 -0.000000000 -0.000064677 13 1 -0.000030513 -0.000000000 -0.000014867 14 17 -0.000003576 0.000000000 0.000010359 15 1 0.000000923 0.000000000 0.000003749 16 1 -0.000003810 0.000000000 0.000007629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221112 RMS 0.000056387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191755 RMS 0.000033634 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= -1.23D-06 DEPred=-1.18D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-03 DXNew= 6.2425D-01 8.0738D-03 Trust test= 1.04D+00 RLast= 2.69D-03 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00768 0.00999 0.01417 0.01747 0.02081 Eigenvalues --- 0.02125 0.02136 0.02141 0.02156 0.02160 Eigenvalues --- 0.02171 0.02176 0.02278 0.15748 0.15987 Eigenvalues --- 0.16001 0.16032 0.19529 0.20056 0.22043 Eigenvalues --- 0.23052 0.23682 0.24998 0.25156 0.27738 Eigenvalues --- 0.28657 0.29996 0.35296 0.35419 0.35456 Eigenvalues --- 0.35605 0.36545 0.41946 0.42733 0.43335 Eigenvalues --- 0.45554 0.45863 0.46182 0.46951 0.47458 Eigenvalues --- 0.53066 0.89125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.98666813D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04067 -0.01752 -0.02315 Iteration 1 RMS(Cart)= 0.00026684 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 0.00001 0.00001 0.00002 0.00003 2.63798 R2 2.63119 0.00002 -0.00001 0.00005 0.00004 2.63123 R3 2.05224 -0.00000 -0.00000 -0.00000 -0.00000 2.05224 R4 2.63691 -0.00004 0.00000 -0.00010 -0.00010 2.63681 R5 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R6 2.63003 0.00005 0.00000 0.00012 0.00012 2.63015 R7 3.32188 0.00001 0.00001 0.00004 0.00005 3.32193 R8 2.64887 0.00003 -0.00005 0.00007 0.00002 2.64889 R9 2.04629 -0.00003 0.00001 -0.00010 -0.00009 2.04620 R10 2.64638 0.00002 0.00000 0.00004 0.00005 2.64643 R11 2.82568 -0.00005 0.00003 -0.00020 -0.00017 2.82551 R12 2.04918 -0.00002 0.00001 -0.00006 -0.00005 2.04913 R13 2.58666 0.00019 0.00009 0.00041 0.00050 2.58716 R14 2.27624 0.00007 -0.00005 0.00008 0.00004 2.27627 R15 2.74064 -0.00005 0.00006 -0.00010 -0.00003 2.74061 R16 1.84294 -0.00010 0.00010 -0.00022 -0.00012 1.84283 A1 2.10279 0.00000 -0.00002 0.00001 -0.00000 2.10278 A2 2.08582 -0.00001 0.00002 -0.00007 -0.00005 2.08577 A3 2.09458 0.00001 -0.00000 0.00005 0.00005 2.09464 A4 2.07797 0.00000 -0.00000 0.00001 0.00000 2.07797 A5 2.11154 0.00000 -0.00000 0.00003 0.00003 2.11157 A6 2.09368 -0.00001 0.00000 -0.00003 -0.00003 2.09365 A7 2.11966 0.00001 0.00002 0.00002 0.00004 2.11970 A8 2.08338 -0.00001 0.00000 -0.00004 -0.00003 2.08334 A9 2.08015 0.00000 -0.00002 0.00002 -0.00001 2.08014 A10 2.07533 -0.00000 -0.00004 -0.00000 -0.00004 2.07529 A11 2.09616 -0.00000 0.00000 -0.00001 -0.00001 2.09615 A12 2.11169 0.00000 0.00004 0.00002 0.00005 2.11175 A13 2.09879 -0.00002 0.00005 -0.00005 -0.00000 2.09879 A14 2.14479 0.00002 -0.00000 0.00008 0.00008 2.14487 A15 2.03960 -0.00000 -0.00004 -0.00003 -0.00007 2.03952 A16 2.09184 0.00000 -0.00001 0.00002 0.00001 2.09184 A17 2.11932 0.00000 -0.00003 0.00003 -0.00000 2.11932 A18 2.07202 -0.00001 0.00004 -0.00005 -0.00000 2.07202 A19 1.92072 0.00006 -0.00006 0.00022 0.00016 1.92088 A20 2.19137 -0.00000 0.00015 -0.00008 0.00007 2.19144 A21 2.17110 -0.00005 -0.00009 -0.00013 -0.00022 2.17087 A22 1.90735 -0.00009 -0.00006 -0.00028 -0.00034 1.90701 A23 1.69489 -0.00001 -0.00010 0.00006 -0.00004 1.69485 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-9.925631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3924 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3954 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.7579 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4004 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4953 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3688 -DE/DX = 0.0002 ! ! R14 R(8,12) 1.2045 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4503 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9752 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4807 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5084 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0108 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0587 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.9824 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4474 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3687 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.1839 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9077 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1012 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9911 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.252 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.8877 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.8604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8535 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4283 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7182 -DE/DX = 0.0 ! ! A19 A(5,8,9) 110.0493 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 125.556 -DE/DX = 0.0 ! ! A21 A(9,8,12) 124.3946 -DE/DX = -0.0001 ! ! A22 A(8,9,10) 109.2833 -DE/DX = -0.0001 ! ! A23 A(9,10,11) 97.11 -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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -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) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005706 -0.000000 0.000872 2 6 0 0.003550 -0.000000 1.396809 3 6 0 1.222243 0.000000 2.076441 4 6 0 2.434692 0.000000 1.393111 5 6 0 2.422515 -0.000000 -0.008558 6 6 0 1.206739 -0.000000 -0.703551 7 1 0 1.226345 -0.000000 -1.787752 8 6 0 3.671062 -0.000000 -0.831366 9 8 0 4.770455 0.000000 -0.015918 10 8 0 5.970649 -0.000000 -0.830084 11 1 0 6.613819 0.000000 -0.096985 12 8 0 3.716684 -0.000000 -2.035035 13 1 0 3.367771 0.000000 1.942591 14 17 0 1.229039 0.000000 3.834294 15 1 0 -0.927337 -0.000000 1.953798 16 1 0 -0.938594 -0.000000 -0.535499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.405816 1.395390 0.000000 4 C 2.799697 2.431145 1.391751 0.000000 5 C 2.416827 2.797579 2.405800 1.401722 0.000000 6 C 1.392368 2.420573 2.780035 2.429786 1.400403 7 H 2.165441 3.411255 3.864196 3.402645 2.143911 8 C 3.758650 4.291318 3.801586 2.544977 1.495287 9 O 4.764779 4.971839 4.119196 2.727848 2.347952 10 O 6.022543 6.369091 5.567337 4.176791 3.641999 11 H 6.608838 6.776953 5.813164 4.436834 4.192237 12 O 4.232762 5.056176 4.808999 3.660012 2.404471 13 H 3.882494 3.408206 2.149699 1.082851 2.168062 14 Cl 4.023887 2.728215 1.757865 2.722677 4.023915 15 H 2.164369 1.084798 2.153076 3.408461 3.882313 16 H 1.086001 2.149756 3.389905 3.885691 3.402165 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.467635 2.625131 0.000000 9 O 3.629451 3.962337 1.368803 0.000000 10 O 4.765590 4.839994 2.299588 1.450286 0.000000 11 H 5.440997 5.646554 3.033008 1.845146 0.975244 12 O 2.841246 2.502586 1.204533 2.277557 2.555829 13 H 3.416450 4.301298 2.790488 2.409000 3.802985 14 Cl 4.537899 5.622046 5.266105 5.231229 6.651261 15 H 3.408193 4.317123 5.376096 6.028650 7.438562 16 H 2.151905 2.501020 4.619141 5.732645 6.915520 11 12 13 14 15 11 H 0.000000 12 O 3.485603 0.000000 13 H 3.833628 3.992900 0.000000 14 Cl 6.667144 6.374747 2.855296 0.000000 15 H 7.815034 6.121905 4.295123 2.861157 0.000000 16 H 7.565134 4.890831 4.968472 4.877881 2.489323 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 -2.366499 -0.824448 0.000000 2 6 0 -2.429027 0.570090 0.000000 3 6 0 -1.240868 1.301794 0.000000 4 6 0 -0.000000 0.671542 -0.000000 5 6 0 0.048456 -0.729342 0.000000 6 6 0 -1.136124 -1.476267 0.000000 7 1 0 -1.069644 -2.558606 0.000000 8 6 0 1.331421 -1.497382 -0.000000 9 8 0 2.394518 -0.635148 -0.000000 10 8 0 3.628801 -1.396644 -0.000000 11 1 0 4.239663 -0.636414 -0.000000 12 8 0 1.429059 -2.697951 -0.000000 13 1 0 0.908441 1.260863 -0.000000 14 17 0 -1.310105 3.058296 0.000000 15 1 0 -3.383132 1.086298 0.000000 16 1 0 -3.286718 -1.401158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7555435 0.5417056 0.4139681 ********************************************************************** 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 -- -101.55855 -19.25562 -19.23396 -19.14902 -10.33163 Alpha occ. eigenvalues -- -10.26843 -10.22921 -10.22308 -10.22221 -10.21718 Alpha occ. eigenvalues -- -10.21450 -9.47483 -7.23885 -7.22907 -7.22876 Alpha occ. eigenvalues -- -1.16803 -1.05489 -0.95164 -0.90457 -0.85165 Alpha occ. eigenvalues -- -0.78298 -0.75178 -0.66642 -0.62714 -0.58307 Alpha occ. eigenvalues -- -0.55432 -0.53297 -0.50802 -0.48026 -0.48014 Alpha occ. eigenvalues -- -0.46037 -0.45098 -0.44592 -0.41062 -0.38997 Alpha occ. eigenvalues -- -0.38679 -0.37818 -0.37443 -0.34109 -0.32428 Alpha occ. eigenvalues -- -0.28975 -0.28835 -0.27625 -0.26049 Alpha virt. eigenvalues -- -0.06122 -0.02585 -0.01006 0.01937 0.04361 Alpha virt. eigenvalues -- 0.06898 0.10689 0.14150 0.15049 0.15440 Alpha virt. eigenvalues -- 0.17692 0.22034 0.24756 0.25429 0.27891 Alpha virt. eigenvalues -- 0.28221 0.34397 0.36364 0.38669 0.39990 Alpha virt. eigenvalues -- 0.42669 0.43469 0.49680 0.50383 0.50899 Alpha virt. eigenvalues -- 0.53342 0.54089 0.54951 0.57804 0.58320 Alpha virt. eigenvalues -- 0.58565 0.59226 0.61674 0.61803 0.63443 Alpha virt. eigenvalues -- 0.67771 0.67781 0.73802 0.74435 0.74442 Alpha virt. eigenvalues -- 0.75586 0.79050 0.81008 0.81680 0.82644 Alpha virt. eigenvalues -- 0.84031 0.86064 0.86196 0.87283 0.88705 Alpha virt. eigenvalues -- 0.90457 0.91940 0.92984 0.94611 0.95579 Alpha virt. eigenvalues -- 0.96626 1.00437 1.04423 1.05808 1.06731 Alpha virt. eigenvalues -- 1.08361 1.12199 1.17146 1.21681 1.22091 Alpha virt. eigenvalues -- 1.22762 1.26351 1.28214 1.32196 1.33252 Alpha virt. eigenvalues -- 1.36663 1.37952 1.42955 1.44573 1.45334 Alpha virt. eigenvalues -- 1.45971 1.46119 1.51343 1.53797 1.57286 Alpha virt. eigenvalues -- 1.64780 1.69302 1.71782 1.74585 1.75254 Alpha virt. eigenvalues -- 1.78880 1.83291 1.85472 1.88037 1.89341 Alpha virt. eigenvalues -- 1.90935 1.94983 1.99072 2.00529 2.03052 Alpha virt. eigenvalues -- 2.06553 2.11764 2.12461 2.12698 2.14000 Alpha virt. eigenvalues -- 2.17821 2.24788 2.25580 2.27495 2.30095 Alpha virt. eigenvalues -- 2.37541 2.40670 2.45026 2.48586 2.56064 Alpha virt. eigenvalues -- 2.58902 2.60327 2.64426 2.68595 2.69298 Alpha virt. eigenvalues -- 2.73971 2.74870 2.81895 2.88881 2.96171 Alpha virt. eigenvalues -- 2.99204 3.13263 3.18319 3.38608 3.56163 Alpha virt. eigenvalues -- 3.93163 4.03878 4.07886 4.09001 4.23340 Alpha virt. eigenvalues -- 4.24228 4.33470 4.38573 4.51123 4.69029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903736 0.520884 -0.021555 -0.038060 -0.019208 0.494334 2 C 0.520884 4.917848 0.527706 -0.046711 -0.032492 -0.034150 3 C -0.021555 0.527706 4.966316 0.486303 -0.010061 -0.037030 4 C -0.038060 -0.046711 0.486303 5.097343 0.473537 -0.078110 5 C -0.019208 -0.032492 -0.010061 0.473537 4.900849 0.519769 6 C 0.494334 -0.034150 -0.037030 -0.078110 0.519769 4.981260 7 H -0.040493 0.004320 0.000312 0.005673 -0.040464 0.356854 8 C 0.006252 0.000493 0.003226 -0.042530 0.341814 -0.036600 9 O -0.000059 0.000003 0.000319 -0.002418 -0.072408 0.004895 10 O 0.000000 0.000000 0.000000 0.000022 0.002384 -0.000043 11 H -0.000000 0.000000 -0.000001 -0.000053 -0.000124 -0.000001 12 O 0.000813 -0.000008 -0.000065 0.003633 -0.075301 0.000670 13 H 0.000166 0.004334 -0.042632 0.357369 -0.033919 0.005039 14 Cl 0.004396 -0.066784 0.239699 -0.065884 0.004152 0.000561 15 H -0.037484 0.362278 -0.041554 0.004537 0.000429 0.004286 16 H 0.362442 -0.041539 0.004361 0.000918 0.003135 -0.036875 7 8 9 10 11 12 1 C -0.040493 0.006252 -0.000059 0.000000 -0.000000 0.000813 2 C 0.004320 0.000493 0.000003 0.000000 0.000000 -0.000008 3 C 0.000312 0.003226 0.000319 0.000000 -0.000001 -0.000065 4 C 0.005673 -0.042530 -0.002418 0.000022 -0.000053 0.003633 5 C -0.040464 0.341814 -0.072408 0.002384 -0.000124 -0.075301 6 C 0.356854 -0.036600 0.004895 -0.000043 -0.000001 0.000670 7 H 0.537663 -0.008459 0.000346 -0.000003 -0.000000 0.013716 8 C -0.008459 4.381053 0.156887 -0.017196 0.003723 0.583733 9 O 0.000346 0.156887 8.257673 0.064129 -0.017191 -0.076076 10 O -0.000003 -0.017196 0.064129 8.084709 0.218073 0.001266 11 H -0.000000 0.003723 -0.017191 0.218073 0.370228 0.000959 12 O 0.013716 0.583733 -0.076076 0.001266 0.000959 7.994800 13 H -0.000136 -0.011012 0.010614 -0.000219 -0.000016 0.000077 14 Cl 0.000011 -0.000097 -0.000005 -0.000000 -0.000000 0.000000 15 H -0.000132 0.000006 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004297 -0.000174 0.000000 -0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000166 0.004396 -0.037484 0.362442 2 C 0.004334 -0.066784 0.362278 -0.041539 3 C -0.042632 0.239699 -0.041554 0.004361 4 C 0.357369 -0.065884 0.004537 0.000918 5 C -0.033919 0.004152 0.000429 0.003135 6 C 0.005039 0.000561 0.004286 -0.036875 7 H -0.000136 0.000011 -0.000132 -0.004297 8 C -0.011012 -0.000097 0.000006 -0.000174 9 O 0.010614 -0.000005 0.000000 0.000000 10 O -0.000219 -0.000000 -0.000000 -0.000000 11 H -0.000016 -0.000000 -0.000000 0.000000 12 O 0.000077 0.000000 0.000000 0.000001 13 H 0.534961 -0.000439 -0.000150 0.000015 14 Cl -0.000439 16.897338 -0.000411 -0.000151 15 H -0.000150 -0.000411 0.549603 -0.005388 16 H 0.000015 -0.000151 -0.005388 0.565204 Mulliken charges: 1 1 C -0.136163 2 C -0.116182 3 C -0.075341 4 C -0.155570 5 C 0.037907 6 C -0.144860 7 H 0.175089 8 C 0.638881 9 O -0.326710 10 O -0.353123 11 H 0.424403 12 O -0.448219 13 H 0.175947 14 Cl -0.012385 15 H 0.163980 16 H 0.152347 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016184 2 C 0.047797 3 C -0.075341 4 C 0.020377 5 C 0.037907 6 C 0.030229 8 C 0.638881 9 O -0.326710 10 O 0.071280 12 O -0.448219 14 Cl -0.012385 Electronic spatial extent (au): = 2406.7048 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4593 Y= 1.5823 Z= -0.0000 Tot= 1.6476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6459 YY= -79.2190 ZZ= -69.9225 XY= 10.1124 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6166 YY= -11.9565 ZZ= -2.6600 XY= 10.1124 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.9703 YYY= 13.0458 ZZZ= 0.0000 XYY= -12.2798 XXY= 9.8203 XXZ= -0.0000 XZZ= 12.7128 YZZ= -2.9200 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1091.7362 YYYY= -1442.0036 ZZZZ= -66.6298 XXXY= 368.8825 XXXZ= -0.0000 YYYX= 410.2745 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -520.1214 XXZZ= -273.7828 YYZZ= -244.5440 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 111.4588 N-N= 6.414168240478D+02 E-N=-3.533206644815D+03 KE= 9.496472699651D+02 Symmetry A' KE= 8.839619221186D+02 Symmetry A" KE= 6.568534784640D+01 B after Tr= -0.001675 0.000000 -0.002591 Rot= 1.000000 -0.000000 0.000557 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=1.3959388 B2=1.39539037 B3=1.39175143 B4=1.40172168 B5=1.39236833 B6=1.08437874 B7=1.49528654 B8=1.36880327 B9=1.45028612 B10=0.97524449 B11=1.2045329 B12=1.08285086 B13=1.75786545 B14=1.08479819 B15=1.08600065 A1=119.05871534 A2=121.44736631 A3=118.90767431 A4=120.48073355 A5=121.42825611 A6=116.86036405 A7=110.04933225 A8=109.28325818 A9=97.11003911 A10=125.55604533 A11=120.99110491 A12=119.1839057 A13=120.98241754 A14=119.50843341 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=0. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H5Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O3Cl mcPBA s yn anti\\0,1\C,0.005706154,0.,0.0008716099\C,0.0035496369,0.,1.3968087 46\C,1.2222431734,0.,2.0764412481\C,2.4346917824,0.,1.3931108718\C,2.4 225151269,0.,-0.0085579212\C,1.2067385317,0.,-0.7035507011\H,1.2263454 595,0.,-1.7877521658\C,3.6710615874,0.,-0.8313662718\O,4.7704553157,0. ,-0.0159180357\O,5.9706487477,0.,-0.8300835917\H,6.6138194619,0.,-0.09 69852077\O,3.716684258,0.,-2.0350348646\H,3.3677712113,0.,1.9425913295 \Cl,1.2290388712,0.,3.8342935628\H,-0.9273368816,0.,1.9537983271\H,-0. 9385944872,0.,-0.5354992597\\Version=ES64L-G16RevC.01\State=1-A'\HF=-9 55.5329512\RMSD=7.362e-09\RMSF=5.639e-05\Dipole=-0.1536106,0.,0.629744 8\Quadrupole=11.4798386,-1.9776785,-9.5021601,0.,6.6365322,0.\PG=CS [S G(C7H5Cl1O3)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 11 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:21:42 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-13362/513583/Gau-12887.chk" ----------------------- C7H5O3Cl mcPBA syn anti ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.005706154,0.,0.0008716099 C,0,0.0035496369,0.,1.396808746 C,0,1.2222431734,0.,2.0764412481 C,0,2.4346917824,0.,1.3931108718 C,0,2.4225151269,0.,-0.0085579212 C,0,1.2067385317,0.,-0.7035507011 H,0,1.2263454595,0.,-1.7877521658 C,0,3.6710615874,0.,-0.8313662718 O,0,4.7704553157,0.,-0.0159180357 O,0,5.9706487477,0.,-0.8300835917 H,0,6.6138194619,0.,-0.0969852077 O,0,3.716684258,0.,-2.0350348646 H,0,3.3677712113,0.,1.9425913295 Cl,0,1.2290388712,0.,3.8342935628 H,0,-0.9273368816,0.,1.9537983271 H,0,-0.9385944872,0.,-0.5354992597 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3924 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3954 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.7579 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4017 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4004 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4953 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3688 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.2045 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4503 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9752 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4807 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.5084 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 120.0108 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0587 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.9824 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 119.9589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4474 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.3687 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.1839 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9077 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.1012 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.9911 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.252 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.8877 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.8604 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8535 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.4283 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7182 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 110.0493 calculate D2E/DX2 analytically ! ! A20 A(5,8,12) 125.556 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 124.3946 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 109.2833 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 97.11 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) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,12) 0.0 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) 180.0 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 0.005706 -0.000000 0.000872 2 6 0 0.003550 -0.000000 1.396809 3 6 0 1.222243 0.000000 2.076441 4 6 0 2.434692 0.000000 1.393111 5 6 0 2.422515 -0.000000 -0.008558 6 6 0 1.206739 -0.000000 -0.703551 7 1 0 1.226345 -0.000000 -1.787752 8 6 0 3.671062 -0.000000 -0.831366 9 8 0 4.770455 0.000000 -0.015918 10 8 0 5.970649 0.000000 -0.830084 11 1 0 6.613819 0.000000 -0.096985 12 8 0 3.716684 -0.000000 -2.035035 13 1 0 3.367771 0.000000 1.942591 14 17 0 1.229039 0.000000 3.834294 15 1 0 -0.927337 -0.000000 1.953798 16 1 0 -0.938594 -0.000000 -0.535499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.405816 1.395390 0.000000 4 C 2.799697 2.431145 1.391751 0.000000 5 C 2.416827 2.797579 2.405800 1.401722 0.000000 6 C 1.392368 2.420573 2.780035 2.429786 1.400403 7 H 2.165441 3.411255 3.864196 3.402645 2.143911 8 C 3.758650 4.291318 3.801586 2.544977 1.495287 9 O 4.764779 4.971839 4.119196 2.727848 2.347952 10 O 6.022543 6.369091 5.567337 4.176791 3.641999 11 H 6.608838 6.776953 5.813164 4.436834 4.192237 12 O 4.232762 5.056176 4.808999 3.660012 2.404471 13 H 3.882494 3.408206 2.149699 1.082851 2.168062 14 Cl 4.023887 2.728215 1.757865 2.722677 4.023915 15 H 2.164369 1.084798 2.153076 3.408461 3.882313 16 H 1.086001 2.149756 3.389905 3.885691 3.402165 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 C 2.467635 2.625131 0.000000 9 O 3.629451 3.962337 1.368803 0.000000 10 O 4.765590 4.839994 2.299588 1.450286 0.000000 11 H 5.440997 5.646554 3.033008 1.845146 0.975244 12 O 2.841246 2.502586 1.204533 2.277557 2.555829 13 H 3.416450 4.301298 2.790488 2.409000 3.802985 14 Cl 4.537899 5.622046 5.266105 5.231229 6.651261 15 H 3.408193 4.317123 5.376096 6.028650 7.438562 16 H 2.151905 2.501020 4.619141 5.732645 6.915520 11 12 13 14 15 11 H 0.000000 12 O 3.485603 0.000000 13 H 3.833628 3.992900 0.000000 14 Cl 6.667144 6.374747 2.855296 0.000000 15 H 7.815034 6.121905 4.295123 2.861157 0.000000 16 H 7.565134 4.890831 4.968472 4.877881 2.489323 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 -2.366499 -0.824448 0.000000 2 6 0 -2.429027 0.570090 0.000000 3 6 0 -1.240868 1.301794 0.000000 4 6 0 0.000000 0.671542 0.000000 5 6 0 0.048456 -0.729342 -0.000000 6 6 0 -1.136124 -1.476267 0.000000 7 1 0 -1.069644 -2.558606 -0.000000 8 6 0 1.331421 -1.497382 -0.000000 9 8 0 2.394518 -0.635148 -0.000000 10 8 0 3.628801 -1.396644 -0.000000 11 1 0 4.239663 -0.636414 -0.000000 12 8 0 1.429059 -2.697951 -0.000000 13 1 0 0.908441 1.260863 0.000000 14 17 0 -1.310105 3.058296 0.000000 15 1 0 -3.383132 1.086298 0.000000 16 1 0 -3.286718 -1.401158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7555435 0.5417056 0.4139681 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 641.4168240478 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= 4.55D-04 NBF= 134 45 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 134 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513583/Gau-12887.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) = -955.532951193 A.U. after 1 cycles NFock= 1 Conv=0.54D-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. CalDSu exits because no D1Ps are significant. 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= 1.48D+02 5.79D+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= 3.67D+01 1.30D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 3.23D-01 1.10D-01. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 2.14D-03 7.81D-03. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 5.11D-06 3.29D-04. 46 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 4.60D-09 1.21D-05. 14 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 4.61D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 3.25D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 92.03 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 -- -101.55855 -19.25562 -19.23396 -19.14902 -10.33163 Alpha occ. eigenvalues -- -10.26843 -10.22921 -10.22308 -10.22221 -10.21718 Alpha occ. eigenvalues -- -10.21450 -9.47484 -7.23885 -7.22907 -7.22876 Alpha occ. eigenvalues -- -1.16803 -1.05489 -0.95164 -0.90457 -0.85165 Alpha occ. eigenvalues -- -0.78298 -0.75178 -0.66642 -0.62714 -0.58307 Alpha occ. eigenvalues -- -0.55432 -0.53297 -0.50802 -0.48026 -0.48014 Alpha occ. eigenvalues -- -0.46037 -0.45098 -0.44592 -0.41062 -0.38997 Alpha occ. eigenvalues -- -0.38679 -0.37818 -0.37443 -0.34109 -0.32428 Alpha occ. eigenvalues -- -0.28975 -0.28835 -0.27625 -0.26049 Alpha virt. eigenvalues -- -0.06122 -0.02585 -0.01006 0.01937 0.04361 Alpha virt. eigenvalues -- 0.06898 0.10689 0.14150 0.15049 0.15440 Alpha virt. eigenvalues -- 0.17692 0.22034 0.24756 0.25429 0.27891 Alpha virt. eigenvalues -- 0.28221 0.34397 0.36364 0.38669 0.39990 Alpha virt. eigenvalues -- 0.42669 0.43469 0.49680 0.50383 0.50899 Alpha virt. eigenvalues -- 0.53342 0.54089 0.54951 0.57804 0.58320 Alpha virt. eigenvalues -- 0.58565 0.59226 0.61674 0.61803 0.63443 Alpha virt. eigenvalues -- 0.67771 0.67781 0.73802 0.74435 0.74442 Alpha virt. eigenvalues -- 0.75586 0.79050 0.81008 0.81680 0.82644 Alpha virt. eigenvalues -- 0.84031 0.86064 0.86196 0.87283 0.88705 Alpha virt. eigenvalues -- 0.90457 0.91940 0.92984 0.94611 0.95579 Alpha virt. eigenvalues -- 0.96626 1.00437 1.04423 1.05808 1.06731 Alpha virt. eigenvalues -- 1.08361 1.12199 1.17146 1.21681 1.22091 Alpha virt. eigenvalues -- 1.22762 1.26351 1.28214 1.32196 1.33252 Alpha virt. eigenvalues -- 1.36663 1.37952 1.42955 1.44573 1.45334 Alpha virt. eigenvalues -- 1.45971 1.46119 1.51343 1.53797 1.57286 Alpha virt. eigenvalues -- 1.64780 1.69302 1.71782 1.74585 1.75254 Alpha virt. eigenvalues -- 1.78880 1.83291 1.85472 1.88037 1.89341 Alpha virt. eigenvalues -- 1.90935 1.94983 1.99072 2.00529 2.03052 Alpha virt. eigenvalues -- 2.06553 2.11764 2.12461 2.12698 2.14000 Alpha virt. eigenvalues -- 2.17821 2.24788 2.25580 2.27495 2.30095 Alpha virt. eigenvalues -- 2.37541 2.40670 2.45026 2.48586 2.56064 Alpha virt. eigenvalues -- 2.58902 2.60327 2.64426 2.68595 2.69298 Alpha virt. eigenvalues -- 2.73971 2.74870 2.81895 2.88881 2.96171 Alpha virt. eigenvalues -- 2.99204 3.13263 3.18319 3.38608 3.56163 Alpha virt. eigenvalues -- 3.93163 4.03878 4.07886 4.09001 4.23340 Alpha virt. eigenvalues -- 4.24228 4.33470 4.38573 4.51123 4.69029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903735 0.520884 -0.021555 -0.038060 -0.019208 0.494334 2 C 0.520884 4.917849 0.527706 -0.046711 -0.032492 -0.034150 3 C -0.021555 0.527706 4.966317 0.486302 -0.010061 -0.037030 4 C -0.038060 -0.046711 0.486302 5.097344 0.473537 -0.078110 5 C -0.019208 -0.032492 -0.010061 0.473537 4.900848 0.519769 6 C 0.494334 -0.034150 -0.037030 -0.078110 0.519769 4.981259 7 H -0.040493 0.004320 0.000312 0.005673 -0.040464 0.356854 8 C 0.006252 0.000493 0.003226 -0.042530 0.341814 -0.036600 9 O -0.000059 0.000003 0.000319 -0.002418 -0.072408 0.004895 10 O 0.000000 0.000000 0.000000 0.000022 0.002384 -0.000043 11 H -0.000000 0.000000 -0.000001 -0.000053 -0.000124 -0.000001 12 O 0.000813 -0.000008 -0.000065 0.003633 -0.075301 0.000670 13 H 0.000166 0.004334 -0.042632 0.357369 -0.033919 0.005039 14 Cl 0.004396 -0.066784 0.239698 -0.065884 0.004152 0.000561 15 H -0.037484 0.362278 -0.041554 0.004537 0.000429 0.004286 16 H 0.362442 -0.041540 0.004361 0.000918 0.003135 -0.036875 7 8 9 10 11 12 1 C -0.040493 0.006252 -0.000059 0.000000 -0.000000 0.000813 2 C 0.004320 0.000493 0.000003 0.000000 0.000000 -0.000008 3 C 0.000312 0.003226 0.000319 0.000000 -0.000001 -0.000065 4 C 0.005673 -0.042530 -0.002418 0.000022 -0.000053 0.003633 5 C -0.040464 0.341814 -0.072408 0.002384 -0.000124 -0.075301 6 C 0.356854 -0.036600 0.004895 -0.000043 -0.000001 0.000670 7 H 0.537663 -0.008459 0.000346 -0.000003 -0.000000 0.013716 8 C -0.008459 4.381052 0.156887 -0.017196 0.003723 0.583733 9 O 0.000346 0.156887 8.257673 0.064129 -0.017191 -0.076076 10 O -0.000003 -0.017196 0.064129 8.084709 0.218073 0.001266 11 H -0.000000 0.003723 -0.017191 0.218073 0.370228 0.000959 12 O 0.013716 0.583733 -0.076076 0.001266 0.000959 7.994801 13 H -0.000136 -0.011012 0.010614 -0.000219 -0.000016 0.000077 14 Cl 0.000011 -0.000097 -0.000005 -0.000000 -0.000000 0.000000 15 H -0.000132 0.000006 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004297 -0.000174 0.000000 -0.000000 0.000000 0.000001 13 14 15 16 1 C 0.000166 0.004396 -0.037484 0.362442 2 C 0.004334 -0.066784 0.362278 -0.041540 3 C -0.042632 0.239698 -0.041554 0.004361 4 C 0.357369 -0.065884 0.004537 0.000918 5 C -0.033919 0.004152 0.000429 0.003135 6 C 0.005039 0.000561 0.004286 -0.036875 7 H -0.000136 0.000011 -0.000132 -0.004297 8 C -0.011012 -0.000097 0.000006 -0.000174 9 O 0.010614 -0.000005 0.000000 0.000000 10 O -0.000219 -0.000000 -0.000000 -0.000000 11 H -0.000016 -0.000000 -0.000000 0.000000 12 O 0.000077 0.000000 0.000000 0.000001 13 H 0.534961 -0.000439 -0.000150 0.000015 14 Cl -0.000439 16.897338 -0.000411 -0.000151 15 H -0.000150 -0.000411 0.549603 -0.005388 16 H 0.000015 -0.000151 -0.005388 0.565204 Mulliken charges: 1 1 C -0.136163 2 C -0.116182 3 C -0.075342 4 C -0.155571 5 C 0.037907 6 C -0.144859 7 H 0.175089 8 C 0.638881 9 O -0.326710 10 O -0.353123 11 H 0.424403 12 O -0.448220 13 H 0.175947 14 Cl -0.012385 15 H 0.163980 16 H 0.152347 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016184 2 C 0.047797 3 C -0.075342 4 C 0.020376 5 C 0.037907 6 C 0.030230 8 C 0.638881 9 O -0.326710 10 O 0.071280 12 O -0.448220 14 Cl -0.012385 APT charges: 1 1 C -0.004333 2 C -0.079878 3 C 0.392157 4 C -0.095011 5 C -0.147228 6 C -0.042206 7 H 0.080259 8 C 1.218909 9 O -0.458165 10 O -0.285639 11 H 0.289405 12 O -0.689287 13 H 0.081656 14 Cl -0.342235 15 H 0.056956 16 H 0.024640 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020307 2 C -0.022922 3 C 0.392157 4 C -0.013356 5 C -0.147228 6 C 0.038052 8 C 1.218909 9 O -0.458165 10 O 0.003766 12 O -0.689287 14 Cl -0.342235 Electronic spatial extent (au): = 2406.7048 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4593 Y= 1.5823 Z= 0.0000 Tot= 1.6476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6459 YY= -79.2190 ZZ= -69.9225 XY= 10.1124 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6166 YY= -11.9565 ZZ= -2.6600 XY= 10.1124 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.9703 YYY= 13.0458 ZZZ= -0.0000 XYY= -12.2799 XXY= 9.8203 XXZ= -0.0000 XZZ= 12.7128 YZZ= -2.9200 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1091.7362 YYYY= -1442.0036 ZZZZ= -66.6298 XXXY= 368.8825 XXXZ= 0.0000 YYYX= 410.2745 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -520.1214 XXZZ= -273.7828 YYZZ= -244.5440 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 111.4588 N-N= 6.414168240478D+02 E-N=-3.533206645122D+03 KE= 9.496472703507D+02 Symmetry A' KE= 8.839619220747D+02 Symmetry A" KE= 6.568534827605D+01 Exact polarizability: 121.975 -12.261 120.165 0.000 -0.000 33.945 Approx polarizability: 182.014 -10.778 201.978 -0.000 0.000 51.846 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 --- -2.0194 -1.1073 0.0027 0.0032 0.0037 0.9340 Low frequencies --- 34.2387 94.6580 107.0404 Diagonal vibrational polarizability: 15.2326192 8.6827859 772.0169858 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 -- 34.2379 94.6513 107.0399 Red. masses -- 5.9458 1.2429 5.4908 Frc consts -- 0.0041 0.0066 0.0371 IR Inten -- 17.3441 121.3116 1.6995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.12 2 6 0.00 -0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.15 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.07 0.00 -0.00 0.01 0.00 0.00 -0.26 5 6 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.23 6 6 0.00 0.00 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.13 -0.00 0.00 0.00 0.00 0.00 -0.04 8 6 0.00 0.00 0.10 0.00 -0.00 0.03 0.00 -0.00 -0.13 9 8 0.00 -0.00 -0.27 0.00 -0.00 -0.02 0.00 -0.00 -0.23 10 8 0.00 -0.00 -0.10 0.00 -0.00 -0.11 -0.00 -0.00 0.30 11 1 0.00 -0.00 -0.71 0.00 -0.00 0.99 0.00 -0.00 0.58 12 8 -0.00 0.00 0.41 -0.00 -0.00 0.05 0.00 -0.00 0.10 13 1 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.37 14 17 -0.00 0.00 0.10 -0.00 0.00 0.01 -0.00 0.00 0.06 15 1 0.00 -0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 0.34 16 1 0.00 -0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 0.26 4 5 6 A' A" A" Frequencies -- 122.8614 180.5799 215.4161 Red. masses -- 9.3081 6.7265 5.1549 Frc consts -- 0.0828 0.1292 0.1409 IR Inten -- 2.5650 1.7679 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.03 2 6 -0.04 0.01 -0.00 0.00 -0.00 0.12 0.00 0.00 -0.31 3 6 0.01 -0.07 0.00 -0.00 0.00 0.26 0.00 0.00 -0.14 4 6 -0.05 -0.16 0.00 0.00 0.00 0.41 0.00 0.00 0.02 5 6 -0.12 -0.16 0.00 0.00 0.00 0.13 0.00 0.00 0.16 6 6 -0.16 -0.10 -0.00 0.00 0.00 -0.11 -0.00 0.00 0.33 7 1 -0.24 -0.10 -0.00 0.00 0.00 -0.35 -0.00 0.00 0.56 8 6 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.05 9 8 -0.22 0.14 -0.00 0.00 -0.00 -0.29 -0.00 -0.00 -0.20 10 8 -0.05 0.43 0.00 0.00 -0.00 0.17 0.00 0.00 0.12 11 1 -0.23 0.57 0.00 0.00 -0.00 0.31 -0.00 0.00 0.14 12 8 0.10 -0.04 0.00 -0.00 0.00 -0.11 -0.00 -0.00 -0.13 13 1 -0.02 -0.22 0.00 -0.00 0.00 0.56 0.00 -0.00 0.03 14 17 0.28 -0.07 -0.00 -0.00 0.00 -0.15 -0.00 -0.00 0.08 15 1 -0.01 0.06 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.57 16 1 -0.16 0.06 -0.00 0.00 -0.00 -0.18 -0.00 0.00 0.04 7 8 9 A' A' A' Frequencies -- 271.1558 339.3757 352.6879 Red. masses -- 8.4622 8.1422 9.2612 Frc consts -- 0.3666 0.5525 0.6787 IR Inten -- 1.4914 6.0238 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.00 -0.16 0.16 -0.00 -0.14 0.01 0.00 2 6 -0.18 -0.13 -0.00 -0.04 0.16 0.00 -0.30 0.02 -0.00 3 6 -0.21 -0.06 -0.00 0.03 0.04 0.00 -0.29 0.02 -0.00 4 6 -0.18 0.04 -0.00 -0.04 -0.14 0.00 -0.25 0.00 0.00 5 6 -0.04 0.09 0.00 -0.08 -0.18 0.00 -0.02 -0.00 -0.00 6 6 0.02 -0.03 0.00 -0.21 -0.02 0.00 -0.09 0.04 -0.00 7 1 0.12 -0.02 0.00 -0.41 -0.04 -0.00 -0.15 0.04 -0.00 8 6 0.02 0.27 -0.00 0.10 -0.05 -0.00 0.11 -0.09 -0.00 9 8 0.11 0.18 -0.00 0.06 0.05 -0.00 0.23 -0.18 0.00 10 8 -0.14 -0.26 -0.00 -0.06 -0.17 0.00 0.46 0.07 0.00 11 1 0.14 -0.49 0.00 0.08 -0.28 -0.00 0.22 0.26 -0.00 12 8 0.06 0.28 0.00 0.52 -0.01 -0.00 -0.05 -0.11 0.00 13 1 -0.24 0.13 0.00 0.02 -0.23 -0.00 -0.32 0.11 0.00 14 17 0.20 -0.08 0.00 -0.08 0.07 -0.00 0.07 0.09 0.00 15 1 -0.23 -0.21 -0.00 0.01 0.25 -0.00 -0.34 -0.05 -0.00 16 1 0.02 -0.23 -0.00 -0.22 0.26 -0.00 -0.08 -0.08 0.00 10 11 12 A' A" A' Frequencies -- 402.5798 437.5549 493.4826 Red. masses -- 9.9895 3.2243 7.0518 Frc consts -- 0.9539 0.3637 1.0118 IR Inten -- 2.5225 0.5306 2.5706 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.27 -0.00 0.00 0.00 0.26 0.06 0.07 -0.00 2 6 0.02 -0.22 -0.00 -0.00 0.00 -0.15 -0.19 0.03 0.00 3 6 -0.11 0.08 -0.00 -0.00 0.00 -0.13 -0.16 0.00 0.00 4 6 -0.12 -0.02 -0.00 0.00 0.00 0.19 -0.04 0.20 -0.00 5 6 0.01 -0.07 0.00 0.00 0.00 -0.18 0.16 0.18 0.00 6 6 0.16 -0.25 0.00 0.00 0.00 -0.12 0.17 0.27 0.00 7 1 0.28 -0.24 0.00 0.00 0.00 -0.15 0.23 0.28 0.00 8 6 -0.01 -0.10 0.00 0.00 -0.00 -0.06 0.02 -0.18 0.00 9 8 -0.13 -0.04 -0.00 -0.00 0.00 0.04 -0.16 -0.11 -0.00 10 8 -0.15 -0.00 -0.00 -0.00 -0.00 -0.02 -0.17 0.02 -0.00 11 1 -0.14 -0.01 0.00 -0.00 -0.00 0.00 -0.20 0.04 0.00 12 8 0.10 -0.10 0.00 0.00 -0.00 0.04 0.23 -0.18 0.00 13 1 -0.10 -0.04 -0.00 -0.00 0.00 0.57 -0.19 0.45 -0.00 14 17 0.04 0.38 0.00 -0.00 -0.00 0.01 0.04 -0.09 -0.00 15 1 -0.11 -0.46 0.00 -0.00 -0.00 -0.22 -0.22 -0.03 0.00 16 1 0.18 -0.29 -0.00 0.00 0.00 0.63 0.20 -0.15 -0.00 13 14 15 A" A' A" Frequencies -- 503.1294 670.6506 680.4079 Red. masses -- 5.6360 7.2413 3.5020 Frc consts -- 0.8406 1.9189 0.9552 IR Inten -- 4.4619 5.5935 1.5144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.39 0.27 0.00 -0.00 -0.00 0.20 2 6 0.00 -0.00 -0.13 -0.07 0.24 0.00 0.00 -0.00 -0.16 3 6 0.00 0.00 0.43 -0.11 0.10 0.00 0.00 0.00 0.23 4 6 0.00 0.00 0.01 -0.26 -0.22 -0.00 0.00 0.00 -0.16 5 6 -0.00 -0.00 -0.33 0.10 -0.19 0.00 -0.00 0.00 0.12 6 6 0.00 -0.00 0.19 0.17 -0.13 -0.00 -0.00 -0.00 -0.17 7 1 0.00 -0.00 0.47 -0.19 -0.15 0.00 0.00 0.00 -0.44 8 6 -0.00 0.00 -0.22 0.09 0.00 0.00 -0.00 0.00 0.18 9 8 -0.00 0.00 0.08 0.02 0.08 -0.00 0.00 -0.00 -0.04 10 8 0.00 0.00 -0.02 -0.08 0.01 0.00 0.00 -0.00 0.01 11 1 0.00 0.00 0.00 0.04 -0.08 -0.00 -0.00 0.00 -0.02 12 8 -0.00 0.00 0.09 -0.11 -0.02 -0.00 0.00 -0.00 -0.05 13 1 0.00 -0.00 -0.15 -0.27 -0.21 0.00 0.00 -0.00 -0.48 14 17 0.00 0.00 -0.03 -0.02 -0.06 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.56 -0.20 -0.02 -0.00 0.00 0.00 -0.58 16 1 0.00 -0.00 -0.18 0.39 0.26 -0.00 -0.00 0.00 0.13 16 17 18 A" A' A" Frequencies -- 734.6989 750.5025 817.0470 Red. masses -- 3.4158 9.0556 1.5186 Frc consts -- 1.0863 3.0052 0.5973 IR Inten -- 39.2269 68.6394 17.3347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 0.17 0.02 -0.00 0.00 0.00 -0.07 2 6 0.00 -0.00 -0.01 0.24 0.02 0.00 -0.00 0.00 -0.10 3 6 0.00 0.00 0.06 -0.03 0.33 -0.00 -0.00 -0.00 0.07 4 6 0.00 0.00 -0.01 -0.20 0.20 0.00 -0.00 -0.00 -0.01 5 6 -0.00 0.00 -0.21 -0.28 0.15 0.00 0.00 -0.00 0.11 6 6 -0.00 -0.00 0.01 -0.02 -0.23 -0.00 0.00 0.00 -0.07 7 1 -0.00 -0.00 0.62 0.13 -0.22 -0.00 0.00 0.00 0.35 8 6 -0.00 -0.00 0.37 -0.21 0.07 -0.00 0.00 -0.00 -0.09 9 8 -0.00 0.00 -0.08 -0.13 -0.24 0.00 0.00 0.00 0.02 10 8 0.00 -0.00 0.01 0.17 -0.04 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.03 -0.20 0.27 0.00 0.00 -0.00 0.01 12 8 0.00 0.00 -0.11 0.18 0.11 0.00 -0.00 -0.00 0.02 13 1 0.00 0.00 0.39 -0.08 0.02 -0.00 -0.00 0.00 -0.13 14 17 -0.00 -0.00 -0.01 0.01 -0.12 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.31 0.12 -0.20 -0.00 -0.00 0.00 0.56 16 1 -0.00 -0.00 0.38 -0.03 0.33 0.00 0.00 0.00 0.71 19 20 21 A' A" A" Frequencies -- 877.1421 906.3736 942.7714 Red. masses -- 7.2762 1.4122 1.3655 Frc consts -- 3.2983 0.6835 0.7151 IR Inten -- 0.7138 7.5429 0.2776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 2 6 0.17 -0.04 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.12 3 6 -0.04 0.26 -0.00 0.00 0.00 0.05 0.00 -0.00 0.02 4 6 -0.09 0.21 0.00 0.00 0.00 -0.17 0.00 0.00 0.03 5 6 -0.06 0.06 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.05 6 6 -0.08 -0.10 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.10 7 1 -0.00 -0.10 0.00 -0.00 -0.00 -0.13 -0.00 -0.00 -0.61 8 6 0.10 -0.20 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 0.03 9 8 0.14 0.35 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 10 8 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.41 -0.38 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 12 8 -0.07 -0.30 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 13 1 -0.11 0.25 0.00 0.00 0.00 0.96 0.00 0.00 -0.14 14 17 0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.11 -0.14 0.00 0.00 -0.00 0.09 -0.00 -0.00 0.72 16 1 -0.24 0.20 -0.00 -0.00 -0.00 -0.08 0.00 -0.00 -0.22 22 23 24 A' A" A' Frequencies -- 950.5765 997.4532 1016.6368 Red. masses -- 11.5240 1.3020 6.2064 Frc consts -- 6.1352 0.7632 3.7794 IR Inten -- 48.5380 0.5545 3.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.00 0.00 0.00 -0.12 -0.06 -0.05 0.00 2 6 -0.10 -0.01 0.00 0.00 -0.00 0.05 0.32 -0.17 -0.00 3 6 0.02 -0.14 -0.00 0.00 -0.00 0.00 0.01 0.08 0.00 4 6 0.08 -0.05 0.00 -0.00 -0.00 -0.01 -0.32 -0.24 0.00 5 6 -0.08 -0.01 0.00 -0.00 0.00 -0.02 0.04 -0.03 0.00 6 6 0.08 0.10 -0.00 0.00 0.00 0.10 0.00 0.41 -0.00 7 1 0.07 0.11 0.00 0.00 0.00 -0.62 0.03 0.43 0.00 8 6 -0.31 -0.09 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 9 8 -0.37 0.40 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 10 8 0.43 -0.27 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 11 1 0.22 -0.07 0.00 0.00 -0.00 -0.00 -0.03 0.03 0.00 12 8 0.04 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 13 1 0.08 -0.07 -0.00 -0.00 -0.00 0.01 -0.27 -0.34 0.00 14 17 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.13 -0.07 -0.00 0.00 -0.00 -0.34 0.33 -0.18 0.00 16 1 0.32 -0.20 0.00 0.00 -0.00 0.69 0.01 -0.12 -0.00 25 26 27 A' A' A' Frequencies -- 1096.5292 1110.2971 1143.1005 Red. masses -- 3.3472 1.9405 2.0986 Frc consts -- 2.3712 1.4094 1.6156 IR Inten -- 55.2382 14.2801 28.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.07 0.00 -0.06 -0.10 -0.00 -0.00 -0.02 -0.00 2 6 -0.03 -0.10 -0.00 -0.10 0.09 -0.00 -0.04 -0.06 0.00 3 6 -0.01 -0.05 0.00 0.04 0.18 0.00 -0.01 0.19 -0.00 4 6 0.07 -0.00 -0.00 0.02 -0.07 0.00 0.10 0.03 0.00 5 6 -0.18 0.04 0.00 -0.04 0.00 -0.00 0.09 -0.07 -0.00 6 6 -0.07 0.11 -0.00 0.07 0.02 0.00 -0.07 0.03 0.00 7 1 -0.36 0.11 0.00 0.49 0.04 -0.00 -0.63 0.00 -0.00 8 6 -0.20 -0.05 -0.00 -0.04 -0.01 0.00 0.11 0.03 0.00 9 8 0.20 -0.00 0.00 0.03 0.01 -0.00 -0.09 -0.01 -0.00 10 8 -0.06 0.07 0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.00 11 1 0.13 -0.10 -0.00 0.03 -0.02 0.00 -0.09 0.06 0.00 12 8 0.03 -0.04 -0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 13 1 0.26 -0.31 0.00 0.33 -0.55 -0.00 0.21 -0.12 -0.00 14 17 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 15 1 -0.25 -0.53 0.00 -0.06 0.20 0.00 -0.32 -0.56 -0.00 16 1 0.32 -0.14 -0.00 0.15 -0.45 0.00 0.08 -0.15 0.00 28 29 30 A' A' A' Frequencies -- 1200.2778 1264.2891 1325.9318 Red. masses -- 1.1190 4.3588 1.6341 Frc consts -- 0.9498 4.1050 1.6926 IR Inten -- 6.1094 281.6714 16.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.11 0.02 0.00 -0.02 0.06 0.00 2 6 -0.03 -0.04 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 3 6 0.00 -0.00 0.00 -0.04 -0.13 -0.00 0.15 0.01 0.00 4 6 0.02 -0.03 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 5 6 -0.01 0.00 -0.00 -0.25 0.19 0.00 -0.12 -0.09 0.00 6 6 0.04 0.01 -0.00 -0.08 0.01 -0.00 -0.02 0.02 -0.00 7 1 0.49 0.03 0.00 0.07 0.03 0.00 0.38 0.04 0.00 8 6 0.02 0.00 -0.00 0.38 0.03 -0.00 0.07 0.01 -0.00 9 8 -0.01 0.00 0.00 -0.11 -0.01 -0.00 -0.00 -0.01 0.00 10 8 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.02 -0.00 12 8 -0.00 -0.00 -0.00 -0.03 -0.06 -0.00 -0.01 0.00 -0.00 13 1 0.11 -0.17 0.00 0.41 -0.65 0.00 -0.35 0.53 0.00 14 17 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 15 1 -0.25 -0.46 0.00 0.12 0.17 0.00 -0.20 -0.32 0.00 16 1 -0.35 0.56 -0.00 0.22 -0.13 -0.00 0.28 -0.41 -0.00 31 32 33 A' A' A' Frequencies -- 1358.9960 1458.4739 1467.9639 Red. masses -- 4.0797 1.8129 1.5781 Frc consts -- 4.4393 2.2721 2.0036 IR Inten -- 2.9912 39.4600 88.6537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 -0.00 -0.05 -0.03 0.00 0.03 0.03 0.00 2 6 -0.12 -0.22 0.00 -0.01 0.08 -0.00 0.00 -0.06 -0.00 3 6 0.18 -0.00 -0.00 0.13 -0.04 0.00 -0.10 0.04 0.00 4 6 -0.15 0.21 0.00 -0.08 -0.05 -0.00 0.06 0.03 -0.00 5 6 -0.07 -0.14 0.00 0.03 0.15 -0.00 -0.02 -0.12 0.00 6 6 0.25 -0.01 0.00 0.05 -0.05 -0.00 -0.04 0.03 -0.00 7 1 -0.49 -0.05 -0.00 -0.35 -0.07 0.00 0.26 0.05 0.00 8 6 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 9 8 0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.05 -0.05 0.00 10 8 -0.00 -0.00 0.00 0.00 0.05 0.00 0.00 0.06 0.00 11 1 -0.01 0.01 0.00 0.64 -0.46 -0.00 0.72 -0.52 -0.00 12 8 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.04 -0.00 13 1 0.27 -0.45 -0.00 -0.09 -0.06 0.00 0.05 0.07 0.00 14 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.21 0.39 -0.00 -0.23 -0.33 0.00 0.17 0.24 0.00 16 1 -0.06 0.09 0.00 -0.05 -0.07 -0.00 0.04 0.03 -0.00 34 35 36 A' A' A' Frequencies -- 1522.3012 1628.8624 1650.6834 Red. masses -- 2.3079 6.0321 5.9411 Frc consts -- 3.1511 9.4294 9.5377 IR Inten -- 19.8457 40.7914 1.0528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.16 -0.00 -0.02 -0.25 0.00 -0.24 0.19 0.00 2 6 0.12 0.03 0.00 0.15 0.34 0.00 0.14 -0.03 -0.00 3 6 -0.08 -0.09 -0.00 -0.12 -0.16 -0.00 -0.26 0.06 -0.00 4 6 -0.06 0.11 -0.00 -0.02 0.23 -0.00 0.22 -0.21 -0.00 5 6 0.14 -0.01 0.00 -0.15 -0.29 0.00 -0.20 0.09 0.00 6 6 -0.06 -0.09 0.00 0.18 0.14 -0.00 0.35 -0.06 -0.00 7 1 0.34 -0.09 -0.00 -0.28 0.12 -0.00 -0.46 -0.12 0.00 8 6 -0.04 -0.00 -0.00 0.03 -0.03 -0.00 0.02 -0.01 -0.00 9 8 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 12 8 0.00 0.00 0.00 -0.01 0.04 0.00 -0.00 -0.01 -0.00 13 1 0.27 -0.40 0.00 0.25 -0.16 0.00 -0.16 0.39 -0.00 14 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.04 -0.33 -0.00 -0.27 -0.44 0.00 0.10 -0.13 -0.00 16 1 0.34 -0.55 0.00 -0.28 0.12 -0.00 0.08 -0.34 0.00 37 38 39 A' A' A' Frequencies -- 1849.1624 3204.3355 3226.8212 Red. masses -- 12.3643 1.0885 1.0932 Frc consts -- 24.9099 6.5847 6.7068 IR Inten -- 223.5639 6.9259 2.3653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 -0.02 -0.02 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 -0.00 -0.07 0.04 -0.00 3 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.02 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.02 0.03 0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 7 1 -0.06 0.04 -0.00 0.01 -0.21 0.00 0.01 -0.24 0.00 8 6 -0.11 0.80 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 -0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.21 -0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 0.05 -0.51 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.03 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.02 0.00 -0.28 0.15 0.00 0.82 -0.44 0.00 16 1 -0.03 0.03 0.00 0.78 0.49 -0.00 0.22 0.14 0.00 40 41 42 A' A' A' Frequencies -- 3235.8050 3247.5828 3708.4191 Red. masses -- 1.0937 1.0917 1.0678 Frc consts -- 6.7470 6.7837 8.6517 IR Inten -- 2.7130 0.0649 60.0943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -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 -0.07 -0.05 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.05 0.94 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.62 0.78 0.00 12 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.02 0.01 -0.00 0.84 0.54 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 0.14 -0.08 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 16 1 0.23 0.14 -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 -- 1028.024221 3331.590316 4359.614537 X 0.729122 0.684383 0.000000 Y -0.684383 0.729122 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) 0.08425 0.02600 0.01987 Rotational constants (GHZ): 1.75554 0.54171 0.41397 Zero-point vibrational energy 284704.3 (Joules/Mol) 68.04597 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.26 136.18 154.01 176.77 259.81 (Kelvin) 309.94 390.13 488.29 507.44 579.22 629.54 710.01 723.89 964.92 978.96 1057.07 1079.81 1175.55 1262.01 1304.07 1356.44 1367.67 1435.11 1462.71 1577.66 1597.47 1644.67 1726.93 1819.03 1907.72 1955.29 2098.42 2112.07 2190.25 2343.57 2374.97 2660.53 4610.32 4642.68 4655.60 4672.55 5335.59 Zero-point correction= 0.108438 (Hartree/Particle) Thermal correction to Energy= 0.118575 Thermal correction to Enthalpy= 0.119519 Thermal correction to Gibbs Free Energy= 0.071176 Sum of electronic and zero-point Energies= -955.424513 Sum of electronic and thermal Energies= -955.414376 Sum of electronic and thermal Enthalpies= -955.413432 Sum of electronic and thermal Free Energies= -955.461775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.407 36.006 101.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.334 Rotational 0.889 2.981 31.080 Vibrational 72.629 30.045 29.333 Vibration 1 0.594 1.983 5.567 Vibration 2 0.603 1.953 3.562 Vibration 3 0.606 1.944 3.322 Vibration 4 0.610 1.930 3.055 Vibration 5 0.630 1.866 2.322 Vibration 6 0.645 1.818 1.997 Vibration 7 0.675 1.726 1.589 Vibration 8 0.719 1.597 1.215 Vibration 9 0.729 1.570 1.154 Vibration 10 0.768 1.465 0.953 Vibration 11 0.798 1.388 0.834 Vibration 12 0.849 1.264 0.675 Vibration 13 0.858 1.243 0.650 Q Log10(Q) Ln(Q) Total Bot 0.182574D-32 -32.738561 -75.383321 Total V=0 0.137874D+18 17.139481 39.465114 Vib (Bot) 0.148876D-46 -46.827177 -107.823559 Vib (Bot) 1 0.604561D+01 0.781440 1.799332 Vib (Bot) 2 0.217043D+01 0.336546 0.774926 Vib (Bot) 3 0.191460D+01 0.282078 0.649509 Vib (Bot) 4 0.166220D+01 0.220683 0.508142 Vib (Bot) 5 0.111203D+01 0.046117 0.106187 Vib (Bot) 6 0.919987D+00 -0.036218 -0.083395 Vib (Bot) 7 0.712311D+00 -0.147330 -0.339241 Vib (Bot) 8 0.547352D+00 -0.261733 -0.602663 Vib (Bot) 9 0.522208D+00 -0.282156 -0.649688 Vib (Bot) 10 0.441897D+00 -0.354679 -0.816678 Vib (Bot) 11 0.395852D+00 -0.402468 -0.926716 Vib (Bot) 12 0.334968D+00 -0.474996 -1.093719 Vib (Bot) 13 0.325753D+00 -0.487112 -1.121617 Vib (V=0) 0.112426D+04 3.050865 7.024876 Vib (V=0) 1 0.656625D+01 0.817317 1.881943 Vib (V=0) 2 0.272728D+01 0.435730 1.003304 Vib (V=0) 3 0.247881D+01 0.394244 0.907780 Vib (V=0) 4 0.223577D+01 0.349428 0.804587 Vib (V=0) 5 0.171927D+01 0.235343 0.541898 Vib (V=0) 6 0.154708D+01 0.189513 0.436369 Vib (V=0) 7 0.137028D+01 0.136809 0.315015 Vib (V=0) 8 0.124135D+01 0.093893 0.216196 Vib (V=0) 9 0.122298D+01 0.087420 0.201291 Vib (V=0) 10 0.116729D+01 0.067178 0.154683 Vib (V=0) 11 0.113773D+01 0.056039 0.129034 Vib (V=0) 12 0.110183D+01 0.042116 0.096976 Vib (V=0) 13 0.109675D+01 0.040109 0.092355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.886582D+08 7.947719 18.300299 Rotational 0.138324D+07 6.140897 14.139938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007807 -0.000000000 -0.000010313 2 6 0.000029591 0.000000000 0.000027712 3 6 -0.000078100 -0.000000000 -0.000008110 4 6 0.000062550 0.000000000 0.000021139 5 6 0.000074677 -0.000000000 -0.000067338 6 6 -0.000011348 -0.000000000 -0.000030869 7 1 0.000004700 0.000000000 0.000019799 8 6 -0.000221141 -0.000000000 -0.000002257 9 8 0.000218004 0.000000000 0.000109982 10 8 0.000007935 0.000000000 0.000067779 11 1 -0.000066521 -0.000000000 -0.000069851 12 8 0.000024401 -0.000000000 -0.000064719 13 1 -0.000030493 -0.000000000 -0.000014827 14 17 -0.000003573 0.000000000 0.000010425 15 1 0.000000916 0.000000000 0.000003786 16 1 -0.000003790 0.000000000 0.000007662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221141 RMS 0.000056380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191683 RMS 0.000033628 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 --- 0.00070 0.00195 0.01612 0.01741 0.01789 Eigenvalues --- 0.02064 0.02131 0.02416 0.02517 0.02627 Eigenvalues --- 0.02767 0.03025 0.06304 0.11083 0.11789 Eigenvalues --- 0.11903 0.12619 0.16134 0.18403 0.18708 Eigenvalues --- 0.19427 0.19550 0.20478 0.20760 0.25396 Eigenvalues --- 0.26060 0.27309 0.30275 0.34474 0.36280 Eigenvalues --- 0.36698 0.36858 0.37295 0.38150 0.42608 Eigenvalues --- 0.42965 0.45522 0.46993 0.47335 0.49481 Eigenvalues --- 0.51428 0.90396 Angle between quadratic step and forces= 21.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025944 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.61D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 0.00001 0.00000 0.00004 0.00004 2.63799 R2 2.63119 0.00002 0.00000 0.00000 0.00000 2.63120 R3 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 R4 2.63691 -0.00004 0.00000 -0.00012 -0.00012 2.63679 R5 2.04997 0.00000 0.00000 0.00000 0.00000 2.04998 R6 2.63003 0.00005 0.00000 0.00012 0.00012 2.63015 R7 3.32188 0.00001 0.00000 0.00005 0.00005 3.32193 R8 2.64887 0.00003 0.00000 0.00006 0.00006 2.64893 R9 2.04629 -0.00003 0.00000 -0.00009 -0.00009 2.04620 R10 2.64638 0.00002 0.00000 0.00009 0.00009 2.64647 R11 2.82568 -0.00005 0.00000 -0.00035 -0.00035 2.82533 R12 2.04918 -0.00002 0.00000 -0.00005 -0.00005 2.04912 R13 2.58666 0.00019 0.00000 0.00068 0.00068 2.58735 R14 2.27624 0.00007 0.00000 0.00004 0.00004 2.27628 R15 2.74064 -0.00005 0.00000 -0.00017 -0.00017 2.74047 R16 1.84294 -0.00010 0.00000 -0.00020 -0.00020 1.84275 A1 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A2 2.08582 -0.00001 0.00000 -0.00007 -0.00007 2.08575 A3 2.09458 0.00001 0.00000 0.00007 0.00007 2.09465 A4 2.07797 0.00000 0.00000 0.00001 0.00001 2.07798 A5 2.11154 0.00000 0.00000 0.00001 0.00001 2.11155 A6 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A7 2.11966 0.00001 0.00000 0.00003 0.00003 2.11968 A8 2.08338 -0.00001 0.00000 -0.00001 -0.00001 2.08336 A9 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 A10 2.07533 -0.00000 0.00000 -0.00001 -0.00001 2.07532 A11 2.09616 -0.00000 0.00000 -0.00001 -0.00001 2.09615 A12 2.11169 0.00000 0.00000 0.00002 0.00002 2.11171 A13 2.09879 -0.00002 0.00000 -0.00006 -0.00006 2.09874 A14 2.14479 0.00002 0.00000 0.00003 0.00003 2.14483 A15 2.03960 -0.00000 0.00000 0.00002 0.00002 2.03962 A16 2.09184 0.00000 0.00000 0.00002 0.00002 2.09186 A17 2.11932 0.00000 0.00000 0.00003 0.00003 2.11935 A18 2.07202 -0.00001 0.00000 -0.00005 -0.00005 2.07197 A19 1.92072 0.00006 0.00000 0.00021 0.00021 1.92093 A20 2.19137 -0.00000 0.00000 0.00011 0.00011 2.19147 A21 2.17110 -0.00005 0.00000 -0.00032 -0.00032 2.17078 A22 1.90735 -0.00009 0.00000 -0.00037 -0.00037 1.90698 A23 1.69489 -0.00001 0.00000 0.00003 0.00003 1.69492 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.329398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3924 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3954 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.7579 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4004 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4953 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3688 -DE/DX = 0.0002 ! ! R14 R(8,12) 1.2045 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4503 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9752 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4807 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5084 -DE/DX = 0.0 ! ! A3 A(6,1,16) 120.0108 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0587 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.9824 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.9589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4474 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.3687 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.1839 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9077 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1012 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.9911 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.252 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.8877 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.8604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8535 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4283 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7182 -DE/DX = 0.0 ! ! A19 A(5,8,9) 110.0493 -DE/DX = 0.0001 ! ! A20 A(5,8,12) 125.556 -DE/DX = 0.0 ! ! A21 A(9,8,12) 124.3946 -DE/DX = -0.0001 ! ! A22 A(8,9,10) 109.2833 -DE/DX = -0.0001 ! ! A23 A(9,10,11) 97.11 -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) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,12) 0.0 -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) 180.0 -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 0.648206D+00 0.164758D+01 0.549572D+01 x -0.153611D+00 -0.390441D+00 -0.130237D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.629742D+00 0.160064D+01 0.533918D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.920284D+02 0.136372D+02 0.151734D+02 aniso 0.896889D+02 0.132905D+02 0.147877D+02 xx 0.120912D+03 0.179173D+02 0.199357D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339454D+02 0.503020D+01 0.559685D+01 zx -0.122933D+02 -0.182168D+01 -0.202689D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.121228D+03 0.179641D+02 0.199877D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01086624 -0.00000000 -0.00095518 6 0.63204356 -0.00000000 2.56280707 6 3.17379597 -0.00000000 3.26477996 6 5.09371361 -0.00000000 1.46729033 6 4.44365528 -0.00000000 -1.10057588 6 1.90037934 -0.00000000 -1.83205494 1 1.45084240 -0.00000000 -3.83131741 6 6.36738302 0.00000000 -3.17029822 8 8.75093508 0.00000000 -2.16555614 8 10.58976212 0.00000000 -4.19775748 1 12.09885743 0.00000000 -3.13989286 8 5.91210786 0.00000000 -5.40054053 1 7.05282258 0.00000000 2.05822283 17 3.97348354 -0.00000000 6.48897209 1 -0.82753379 -0.00000000 4.00225732 1 -1.96297291 -0.00000000 -0.56279468 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.648206D+00 0.164758D+01 0.549572D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.648206D+00 0.164758D+01 0.549572D+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 0.920284D+02 0.136372D+02 0.151734D+02 aniso 0.896889D+02 0.132905D+02 0.147877D+02 xx 0.115269D+03 0.170811D+02 0.190053D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339454D+02 0.503020D+01 0.559685D+01 zx -0.108399D+02 -0.160630D+01 -0.178726D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126870D+03 0.188002D+02 0.209181D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 anti\\0,1\C,0.005706154,0.,0.0008716099\C,0 .0035496369,0.,1.396808746\C,1.2222431734,0.,2.0764412481\C,2.43469178 24,0.,1.3931108718\C,2.4225151269,0.,-0.0085579212\C,1.2067385317,0.,- 0.7035507011\H,1.2263454595,0.,-1.7877521658\C,3.6710615874,0.,-0.8313 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THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 14 minutes 13.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 11.7 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:22:54 2020.