Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261986/Gau-979118.inp" -scrdir="/scratch/webmo-1704971/261986/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 979119. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=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; ---------------------------------- C3H5O2Br methyl bromoacetate (H2O) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 Br 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4426 B2 1.34843 B3 1.51766 B4 1.94972 B5 1.08714 B6 1.08714 B7 1.19853 B8 1.08654 B9 1.08923 B10 1.08923 A1 115.58556 A2 108.17931 A3 113.38948 A4 109.79244 A5 109.79244 A6 127.31154 A7 105.39407 A8 110.20921 A9 110.20921 D1 180. D2 180. D3 -59.72783 D4 59.72783 D5 0. D6 180. D7 -60.40873 D8 60.40873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4426 estimate D2E/DX2 ! ! R2 R(1,9) 1.0865 estimate D2E/DX2 ! ! R3 R(1,10) 1.0892 estimate D2E/DX2 ! ! R4 R(1,11) 1.0892 estimate D2E/DX2 ! ! R5 R(2,3) 1.3484 estimate D2E/DX2 ! ! R6 R(3,4) 1.5177 estimate D2E/DX2 ! ! R7 R(3,8) 1.1985 estimate D2E/DX2 ! ! R8 R(4,5) 1.9497 estimate D2E/DX2 ! ! R9 R(4,6) 1.0871 estimate D2E/DX2 ! ! R10 R(4,7) 1.0871 estimate D2E/DX2 ! ! A1 A(2,1,9) 105.3941 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.2092 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.2092 estimate D2E/DX2 ! ! A4 A(9,1,10) 110.7985 estimate D2E/DX2 ! ! A5 A(9,1,11) 110.7985 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.3801 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5856 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.1793 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.5091 estimate D2E/DX2 ! ! A10 A(4,3,8) 127.3115 estimate D2E/DX2 ! ! A11 A(3,4,5) 113.3895 estimate D2E/DX2 ! ! A12 A(3,4,6) 109.7924 estimate D2E/DX2 ! ! A13 A(3,4,7) 109.7924 estimate D2E/DX2 ! ! A14 A(5,4,6) 107.5134 estimate D2E/DX2 ! ! A15 A(5,4,7) 107.5134 estimate D2E/DX2 ! ! A16 A(6,4,7) 108.7057 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,3) -60.4087 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 60.4087 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,6) -59.7278 estimate D2E/DX2 ! ! D8 D(2,3,4,7) 59.7278 estimate D2E/DX2 ! ! D9 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(8,3,4,6) 120.2722 estimate D2E/DX2 ! ! D11 D(8,3,4,7) -120.2722 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= 47 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 8 0 0.000000 0.000000 1.442604 3 6 0 1.216207 0.000000 2.024936 4 6 0 1.020576 0.000000 3.529930 5 35 0 2.695385 0.000000 4.528148 6 1 0 0.461766 0.883430 3.828508 7 1 0 0.461766 -0.883430 3.828508 8 8 0 2.255157 0.000000 1.427385 9 1 0 -1.047554 0.000000 -0.288428 10 1 0 0.504760 0.888853 -0.376274 11 1 0 0.504760 -0.888853 -0.376274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442604 0.000000 3 C 2.362102 1.348433 0.000000 4 C 3.674504 2.323469 1.517656 0.000000 5 Br 5.269651 4.097034 2.907583 1.949725 0.000000 6 H 3.956153 2.585772 2.145344 1.087136 2.501799 7 H 3.956153 2.585772 2.145344 1.087136 2.501799 8 O 2.668925 2.255208 1.198533 2.438213 3.131857 9 H 1.086536 2.023324 3.236706 4.342467 6.099918 10 H 1.089231 2.086422 2.657447 4.039128 5.444470 11 H 1.089231 2.086422 2.657447 4.039128 5.444470 6 7 8 9 10 6 H 0.000000 7 H 1.766860 0.000000 8 O 3.124434 3.124434 0.000000 9 H 4.472992 4.472992 3.721816 0.000000 10 H 4.205005 4.563225 2.665921 1.790937 0.000000 11 H 4.563225 4.205005 2.665921 1.790937 1.777706 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412420 -0.486694 0.000000 2 8 0 2.274030 0.399406 0.000000 3 6 0 1.067460 -0.202641 0.000000 4 6 0 0.000000 0.876159 0.000000 5 35 0 -1.816445 0.167672 -0.000000 6 1 0 0.107627 1.500525 0.883430 7 1 0 0.107627 1.500525 -0.883430 8 8 0 0.900839 -1.389536 -0.000000 9 1 0 4.283471 0.162791 0.000000 10 1 0 3.399304 -1.116132 0.888853 11 1 0 3.399304 -1.116132 -0.888853 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8034981 0.9082979 0.8400275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.9385237792 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.412420 -0.486694 0.000000 2 O 2 1.7500 1.100 2.274030 0.399406 0.000000 3 C 3 1.9255 1.100 1.067460 -0.202641 0.000000 4 C 4 1.9255 1.100 0.000000 0.876159 0.000000 5 Br 5 2.0945 1.100 -1.816445 0.167672 -0.000000 6 H 6 1.4430 1.100 0.107627 1.500525 0.883430 7 H 7 1.4430 1.100 0.107627 1.500525 -0.883430 8 O 8 1.7500 1.100 0.900839 -1.389536 -0.000000 9 H 9 1.4430 1.100 4.283471 0.162791 0.000000 10 H 10 1.4430 1.100 3.399304 -1.116132 0.888853 11 H 11 1.4430 1.100 3.399304 -1.116132 -0.888853 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 5.39D-05 NBF= 149 69 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 149 69 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=430182325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 844 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 698 431. Error on total polarization charges = 0.01424 SCF Done: E(RB3LYP) = -2842.01987798 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0013 ********************************************************************** 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82309 -62.47743 -56.29736 -56.29325 -56.29324 Alpha occ. eigenvalues -- -19.18740 -19.13669 -10.32649 -10.24663 -10.22908 Alpha occ. eigenvalues -- -8.69611 -6.52753 -6.51435 -6.51434 -2.63772 Alpha occ. eigenvalues -- -2.63393 -2.63391 -2.62344 -2.62343 -1.12987 Alpha occ. eigenvalues -- -1.04721 -0.83434 -0.76015 -0.69082 -0.58042 Alpha occ. eigenvalues -- -0.52925 -0.51299 -0.50059 -0.46170 -0.44222 Alpha occ. eigenvalues -- -0.40209 -0.40122 -0.37966 -0.32921 -0.30924 Alpha occ. eigenvalues -- -0.29803 -0.29496 Alpha virt. eigenvalues -- -0.02930 -0.01719 -0.00254 0.01941 0.03900 Alpha virt. eigenvalues -- 0.03936 0.04325 0.05665 0.05969 0.06938 Alpha virt. eigenvalues -- 0.07530 0.08414 0.08829 0.10230 0.10776 Alpha virt. eigenvalues -- 0.12729 0.14344 0.14755 0.16040 0.17799 Alpha virt. eigenvalues -- 0.18191 0.19981 0.20563 0.21606 0.23324 Alpha virt. eigenvalues -- 0.24634 0.25309 0.26759 0.27090 0.27781 Alpha virt. eigenvalues -- 0.30118 0.31129 0.31632 0.31922 0.33262 Alpha virt. eigenvalues -- 0.34444 0.37770 0.38864 0.40023 0.40755 Alpha virt. eigenvalues -- 0.41884 0.44342 0.47014 0.47960 0.49890 Alpha virt. eigenvalues -- 0.50233 0.52421 0.54291 0.55382 0.56832 Alpha virt. eigenvalues -- 0.59443 0.61273 0.63534 0.65822 0.68085 Alpha virt. eigenvalues -- 0.68996 0.69895 0.71316 0.77188 0.78022 Alpha virt. eigenvalues -- 0.80018 0.81229 0.88607 0.89026 0.95155 Alpha virt. eigenvalues -- 0.96195 1.00574 1.01352 1.05635 1.05836 Alpha virt. eigenvalues -- 1.08946 1.10547 1.15089 1.15643 1.16219 Alpha virt. eigenvalues -- 1.17699 1.20695 1.27221 1.27409 1.33512 Alpha virt. eigenvalues -- 1.43470 1.44030 1.47037 1.52569 1.55342 Alpha virt. eigenvalues -- 1.59712 1.59957 1.65338 1.67453 1.77974 Alpha virt. eigenvalues -- 1.81927 1.82629 1.84807 1.86647 1.88454 Alpha virt. eigenvalues -- 1.90095 1.92438 1.92836 1.97399 1.98490 Alpha virt. eigenvalues -- 2.02044 2.05705 2.06159 2.14927 2.15575 Alpha virt. eigenvalues -- 2.15827 2.21352 2.24853 2.24913 2.26325 Alpha virt. eigenvalues -- 2.28994 2.31728 2.36945 2.38260 2.51906 Alpha virt. eigenvalues -- 2.55479 2.63212 2.63697 2.70524 2.72881 Alpha virt. eigenvalues -- 2.82648 2.83800 2.96608 3.03546 3.11011 Alpha virt. eigenvalues -- 3.12111 3.16439 3.21674 3.25222 3.28107 Alpha virt. eigenvalues -- 3.31697 3.37951 3.41169 3.47272 3.50757 Alpha virt. eigenvalues -- 3.51348 3.52288 3.59700 3.65283 3.77073 Alpha virt. eigenvalues -- 3.88077 3.91387 4.16112 4.17934 4.23891 Alpha virt. eigenvalues -- 4.27941 4.97424 5.04153 5.23337 5.35625 Alpha virt. eigenvalues -- 5.67862 6.05236 6.18602 6.21289 6.25813 Alpha virt. eigenvalues -- 6.29989 6.33739 6.75441 6.79385 6.85268 Alpha virt. eigenvalues -- 6.91567 6.98307 6.99775 7.09432 7.19706 Alpha virt. eigenvalues -- 7.22441 7.40635 7.46251 7.55253 7.58690 Alpha virt. eigenvalues -- 7.72797 23.90811 23.97653 24.08303 47.99599 Alpha virt. eigenvalues -- 49.95554 49.98389 289.76040 289.79110 289.97382 Alpha virt. eigenvalues -- 1020.80732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826233 0.182990 -0.097362 -0.024274 -0.001786 0.000283 2 O 0.182990 8.258657 0.233107 -0.108147 0.007259 0.000780 3 C -0.097362 0.233107 4.935348 0.130062 -0.018174 -0.038985 4 C -0.024274 -0.108147 0.130062 5.223538 0.229695 0.423335 5 Br -0.001786 0.007259 -0.018174 0.229695 34.909673 -0.037460 6 H 0.000283 0.000780 -0.038985 0.423335 -0.037460 0.493429 7 H 0.000283 0.000780 -0.038985 0.423335 -0.037460 -0.030554 8 O -0.004244 -0.073692 0.391255 -0.002467 -0.016561 -0.001963 9 H 0.403246 -0.042937 0.010850 0.002586 0.000088 0.000006 10 H 0.420172 -0.030222 -0.010205 0.000849 0.000048 0.000127 11 H 0.420172 -0.030222 -0.010205 0.000849 0.000048 -0.000059 7 8 9 10 11 1 C 0.000283 -0.004244 0.403246 0.420172 0.420172 2 O 0.000780 -0.073692 -0.042937 -0.030222 -0.030222 3 C -0.038985 0.391255 0.010850 -0.010205 -0.010205 4 C 0.423335 -0.002467 0.002586 0.000849 0.000849 5 Br -0.037460 -0.016561 0.000088 0.000048 0.000048 6 H -0.030554 -0.001963 0.000006 0.000127 -0.000059 7 H 0.493429 -0.001963 0.000006 -0.000059 0.000127 8 O -0.001963 8.198958 0.001591 -0.001582 -0.001582 9 H 0.000006 0.001591 0.524220 -0.024527 -0.024527 10 H -0.000059 -0.001582 -0.024527 0.528536 -0.034003 11 H 0.000127 -0.001582 -0.024527 -0.034003 0.528536 Mulliken charges: 1 1 C -0.125713 2 O -0.398354 3 C 0.513292 4 C -0.299360 5 Br -0.035372 6 H 0.191062 7 H 0.191062 8 O -0.487751 9 H 0.149399 10 H 0.150867 11 H 0.150867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325419 2 O -0.398354 3 C 0.513292 4 C 0.082765 5 Br -0.035372 8 O -0.487751 Electronic spatial extent (au): = 1229.7620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4064 Y= 2.5718 Z= -0.0000 Tot= 4.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7798 YY= -51.0870 ZZ= -46.9680 XY= -0.7173 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1651 YY= -5.1420 ZZ= -1.0230 XY= -0.7173 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0308 YYY= 12.8577 ZZZ= 0.0000 XYY= -15.7296 XXY= -11.0996 XXZ= 0.0000 XZZ= -10.4782 YZZ= 1.9303 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.6206 YYYY= -195.8305 ZZZZ= -63.2216 XXXY= 51.4749 XXXZ= 0.0000 YYYX= 71.2437 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -229.9047 XXZZ= -206.6373 YYZZ= -38.1082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0306 N-N= 3.969385237792D+02 E-N=-7.575114486157D+03 KE= 2.838208582286D+03 Symmetry A' KE= 2.449236510118D+03 Symmetry A" KE= 3.889720721682D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387121 0.000000000 -0.002859811 2 8 0.006549723 0.000000000 0.003830529 3 6 -0.012272137 -0.000000000 0.003086058 4 6 -0.002951041 0.000000000 -0.001988169 5 35 0.001481123 -0.000000000 0.000732890 6 1 0.000677959 -0.000018393 0.000048398 7 1 0.000677959 0.000018393 0.000048398 8 8 0.007080278 -0.000000000 -0.003313344 9 1 0.000597113 0.000000000 -0.000094982 10 1 -0.000726929 0.000252372 0.000255017 11 1 -0.000726929 -0.000252372 0.000255017 ------------------------------------------------------------------- Cartesian Forces: Max 0.012272137 RMS 0.003040807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007790134 RMS 0.001771110 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00532 0.00969 0.01128 0.02374 0.06906 Eigenvalues --- 0.07595 0.10199 0.10645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.22413 Eigenvalues --- 0.25000 0.25000 0.25000 0.30593 0.34902 Eigenvalues --- 0.34902 0.35146 0.35146 0.35216 0.39230 Eigenvalues --- 0.55356 1.05563 RFO step: Lambda=-2.26591964D-04 EMin= 5.32390061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00876916 RMS(Int)= 0.00003666 Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72613 0.00244 0.00000 0.00622 0.00622 2.73234 R2 2.05326 -0.00055 0.00000 -0.00156 -0.00156 2.05170 R3 2.05835 -0.00022 0.00000 -0.00063 -0.00063 2.05772 R4 2.05835 -0.00022 0.00000 -0.00063 -0.00063 2.05772 R5 2.54817 -0.00538 0.00000 -0.00971 -0.00971 2.53846 R6 2.86795 -0.00114 0.00000 -0.00372 -0.00372 2.86424 R7 2.26490 0.00779 0.00000 0.00738 0.00738 2.27228 R8 3.68445 0.00165 0.00000 0.01028 0.01028 3.69473 R9 2.05439 -0.00035 0.00000 -0.00100 -0.00100 2.05339 R10 2.05439 -0.00035 0.00000 -0.00100 -0.00100 2.05339 A1 1.83947 0.00013 0.00000 -0.00027 -0.00027 1.83920 A2 1.92351 -0.00012 0.00000 -0.00020 -0.00020 1.92331 A3 1.92351 -0.00012 0.00000 -0.00020 -0.00020 1.92331 A4 1.93380 -0.00039 0.00000 -0.00352 -0.00352 1.93028 A5 1.93380 -0.00039 0.00000 -0.00352 -0.00352 1.93028 A6 1.90904 0.00085 0.00000 0.00733 0.00733 1.91637 A7 2.01735 0.00347 0.00000 0.01386 0.01386 2.03121 A8 1.88809 -0.00007 0.00000 -0.00026 -0.00026 1.88783 A9 2.17309 0.00078 0.00000 0.00310 0.00310 2.17619 A10 2.22201 -0.00071 0.00000 -0.00284 -0.00284 2.21917 A11 1.97902 -0.00062 0.00000 -0.00389 -0.00389 1.97513 A12 1.91624 0.00027 0.00000 0.00221 0.00220 1.91844 A13 1.91624 0.00027 0.00000 0.00221 0.00220 1.91844 A14 1.87646 -0.00012 0.00000 -0.00287 -0.00287 1.87359 A15 1.87646 -0.00012 0.00000 -0.00287 -0.00287 1.87359 A16 1.89727 0.00034 0.00000 0.00543 0.00541 1.90268 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05433 -0.00045 0.00000 -0.00444 -0.00444 -1.05877 D3 1.05433 0.00045 0.00000 0.00444 0.00444 1.05877 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04245 -0.00038 0.00000 -0.00470 -0.00470 -1.04715 D8 1.04245 0.00038 0.00000 0.00470 0.00470 1.04715 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.09915 -0.00038 0.00000 -0.00470 -0.00470 2.09444 D11 -2.09915 0.00038 0.00000 0.00470 0.00470 -2.09444 Item Value Threshold Converged? Maximum Force 0.007790 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.023026 0.001800 NO RMS Displacement 0.008753 0.001200 NO Predicted change in Energy=-1.134041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001117 -0.000000 -0.004296 2 8 0 0.011528 -0.000000 1.441543 3 6 0 1.220121 -0.000000 2.027844 4 6 0 1.016670 -0.000000 3.529816 5 35 0 2.694665 0.000000 4.533311 6 1 0 0.460760 0.884711 3.828088 7 1 0 0.460760 -0.884711 3.828088 8 8 0 2.267342 0.000000 1.436925 9 1 0 -1.050434 -0.000000 -0.283054 10 1 0 0.496265 0.890880 -0.384612 11 1 0 0.496265 -0.890880 -0.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445894 0.000000 3 C 2.370867 1.343296 0.000000 4 C 3.677749 2.317584 1.515689 0.000000 5 Br 5.277984 4.093684 2.907171 1.955165 0.000000 6 H 3.960203 2.584593 2.144813 1.086607 2.504073 7 H 3.960203 2.584593 2.144813 1.086607 2.504073 8 O 2.687568 2.255818 1.202438 2.438108 3.125734 9 H 1.085713 2.025339 3.239702 4.337153 6.101076 10 H 1.088897 2.088893 2.671624 4.048114 5.460091 11 H 1.088897 2.088893 2.671624 4.048114 5.460091 6 7 8 9 10 6 H 0.000000 7 H 1.769422 0.000000 8 O 3.124758 3.124758 0.000000 9 H 4.468547 4.468547 3.737106 0.000000 10 H 4.212854 4.571742 2.692281 1.787808 0.000000 11 H 4.571742 4.212854 2.692281 1.787808 1.781759 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.423330 -0.465360 -0.000000 2 8 0 2.268609 0.404828 -0.000000 3 6 0 1.067695 -0.197043 -0.000000 4 6 0 -0.000000 0.878754 -0.000000 5 35 0 -1.817656 0.158479 0.000000 6 1 0 0.101808 1.501359 0.884711 7 1 0 0.101808 1.501359 -0.884711 8 8 0 0.898943 -1.387581 -0.000000 9 1 0 4.283296 0.197384 -0.000000 10 1 0 3.422241 -1.091482 0.890880 11 1 0 3.422241 -1.091482 -0.890880 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7899964 0.9075034 0.8392818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.6916166662 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.423330 -0.465360 -0.000000 2 O 2 1.7500 1.100 2.268609 0.404828 -0.000000 3 C 3 1.9255 1.100 1.067695 -0.197043 -0.000000 4 C 4 1.9255 1.100 -0.000000 0.878754 -0.000000 5 Br 5 2.0945 1.100 -1.817656 0.158479 0.000000 6 H 6 1.4430 1.100 0.101808 1.501359 0.884711 7 H 7 1.4430 1.100 0.101808 1.501359 -0.884711 8 O 8 1.7500 1.100 0.898943 -1.387581 -0.000000 9 H 9 1.4430 1.100 4.283296 0.197384 -0.000000 10 H 10 1.4430 1.100 3.422241 -1.091482 0.890880 11 H 11 1.4430 1.100 3.422241 -1.091482 -0.890880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 5.41D-05 NBF= 149 69 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 149 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261986/Gau-979119.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 -0.002542 Ang= -0.29 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=430182325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 708 372. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 694 429. Error on total polarization charges = 0.01424 SCF Done: E(RB3LYP) = -2842.02002366 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0013 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316472 0.000000000 -0.001175064 2 8 0.003289896 -0.000000000 0.001667543 3 6 -0.005781898 -0.000000000 -0.000177211 4 6 -0.000758440 -0.000000000 -0.000532270 5 35 0.000233965 0.000000000 0.000255607 6 1 0.000332732 0.000024943 0.000164277 7 1 0.000332732 -0.000024943 0.000164277 8 8 0.002328907 -0.000000000 -0.001238798 9 1 -0.000038035 -0.000000000 0.000173861 10 1 -0.000128165 0.000066672 0.000348888 11 1 -0.000128165 -0.000066672 0.000348888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781898 RMS 0.001315149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568221 RMS 0.000758513 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-04 DEPred=-1.13D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0454D-01 8.4804D-02 Trust test= 1.28D+00 RLast= 2.83D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00972 0.01128 0.02374 0.06940 Eigenvalues --- 0.07030 0.10085 0.10660 0.14756 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16460 0.22484 Eigenvalues --- 0.24235 0.25000 0.27902 0.30925 0.34704 Eigenvalues --- 0.34902 0.35057 0.35146 0.35256 0.37619 Eigenvalues --- 0.45959 0.98525 RFO step: Lambda=-4.13868636D-05 EMin= 5.32390061D-03 Quartic linear search produced a step of 0.44226. Iteration 1 RMS(Cart)= 0.00300106 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 ClnCor: largest displacement from symmetrization is 1.76D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73234 0.00030 0.00275 -0.00045 0.00230 2.73464 R2 2.05170 -0.00001 -0.00069 0.00036 -0.00033 2.05137 R3 2.05772 -0.00013 -0.00028 -0.00037 -0.00065 2.05707 R4 2.05772 -0.00013 -0.00028 -0.00037 -0.00065 2.05707 R5 2.53846 -0.00357 -0.00429 -0.00684 -0.01113 2.52733 R6 2.86424 0.00003 -0.00164 0.00105 -0.00059 2.86365 R7 2.27228 0.00264 0.00326 0.00170 0.00497 2.27724 R8 3.69473 0.00033 0.00455 0.00061 0.00516 3.69989 R9 2.05339 -0.00011 -0.00044 -0.00019 -0.00063 2.05276 R10 2.05339 -0.00011 -0.00044 -0.00019 -0.00063 2.05276 A1 1.83920 -0.00019 -0.00012 -0.00194 -0.00207 1.83713 A2 1.92331 -0.00034 -0.00009 -0.00288 -0.00297 1.92034 A3 1.92331 -0.00034 -0.00009 -0.00288 -0.00297 1.92034 A4 1.93028 0.00018 -0.00156 0.00219 0.00063 1.93090 A5 1.93028 0.00018 -0.00156 0.00219 0.00063 1.93090 A6 1.91637 0.00047 0.00324 0.00305 0.00629 1.92265 A7 2.03121 -0.00014 0.00613 -0.00417 0.00195 2.03316 A8 1.88783 0.00050 -0.00012 0.00293 0.00281 1.89064 A9 2.17619 -0.00018 0.00137 -0.00177 -0.00040 2.17579 A10 2.21917 -0.00032 -0.00125 -0.00116 -0.00242 2.21675 A11 1.97513 0.00006 -0.00172 0.00040 -0.00132 1.97381 A12 1.91844 0.00021 0.00097 0.00198 0.00294 1.92139 A13 1.91844 0.00021 0.00097 0.00198 0.00294 1.92139 A14 1.87359 -0.00028 -0.00127 -0.00319 -0.00446 1.86913 A15 1.87359 -0.00028 -0.00127 -0.00319 -0.00446 1.86913 A16 1.90268 0.00006 0.00239 0.00189 0.00426 1.90695 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05877 -0.00007 -0.00196 -0.00002 -0.00199 -1.06076 D3 1.05877 0.00007 0.00196 0.00002 0.00199 1.06076 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -1.04715 -0.00017 -0.00208 -0.00241 -0.00450 -1.05166 D8 1.04715 0.00017 0.00208 0.00241 0.00450 1.05166 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 2.09444 -0.00017 -0.00208 -0.00241 -0.00450 2.08994 D11 -2.09444 0.00017 0.00208 0.00241 0.00450 -2.08994 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.008810 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-3.410133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000750 -0.000000 -0.006260 2 8 0 0.013336 -0.000000 1.440795 3 6 0 1.215459 -0.000000 2.026934 4 6 0 1.013269 -0.000000 3.528762 5 35 0 2.695744 0.000000 4.530077 6 1 0 0.461861 0.885781 3.830975 7 1 0 0.461861 -0.885781 3.830975 8 8 0 2.265918 0.000000 1.436409 9 1 0 -1.048961 -0.000000 -0.282853 10 1 0 0.496793 0.892562 -0.383386 11 1 0 0.496793 -0.892562 -0.383386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447110 0.000000 3 C 2.368417 1.337407 0.000000 4 C 3.677169 2.315053 1.515377 0.000000 5 Br 5.276490 4.091329 2.908086 1.957895 0.000000 6 H 3.965047 2.588193 2.146411 1.086275 2.502716 7 H 3.965047 2.588193 2.146411 1.086275 2.502716 8 O 2.685569 2.252586 1.205066 2.438661 3.123385 9 H 1.085540 2.024708 3.234613 4.333729 6.098124 10 H 1.088554 2.087590 2.668856 4.045777 5.456571 11 H 1.088554 2.087590 2.668856 4.045777 5.456571 6 7 8 9 10 6 H 0.000000 7 H 1.771563 0.000000 8 O 3.126207 3.126207 0.000000 9 H 4.471104 4.471104 3.734205 0.000000 10 H 4.214511 4.574337 2.690376 1.787772 0.000000 11 H 4.574337 4.214511 2.690376 1.787772 1.785124 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.423121 -0.461020 -0.000000 2 8 0 2.266000 0.408000 0.000000 3 6 0 1.070164 -0.190860 -0.000000 4 6 0 -0.000000 0.882040 0.000000 5 35 0 -1.817425 0.153810 -0.000000 6 1 0 0.094890 1.503635 0.885781 7 1 0 0.094890 1.503635 -0.885781 8 8 0 0.901145 -1.384014 -0.000000 9 1 0 4.280486 0.204805 0.000000 10 1 0 3.421370 -1.084141 0.892562 11 1 0 3.421370 -1.084141 -0.892562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7914166 0.9081637 0.8398846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.7536229068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.423121 -0.461020 0.000000 2 O 2 1.7500 1.100 2.266000 0.408000 0.000000 3 C 3 1.9255 1.100 1.070164 -0.190860 -0.000000 4 C 4 1.9255 1.100 0.000000 0.882040 0.000000 5 Br 5 2.0945 1.100 -1.817425 0.153810 0.000000 6 H 6 1.4430 1.100 0.094890 1.503635 0.885781 7 H 7 1.4430 1.100 0.094890 1.503635 -0.885781 8 O 8 1.7500 1.100 0.901145 -1.384014 0.000000 9 H 9 1.4430 1.100 4.280486 0.204805 -0.000000 10 H 10 1.4430 1.100 3.421370 -1.084141 0.892562 11 H 11 1.4430 1.100 3.421370 -1.084141 -0.892562 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 5.37D-05 NBF= 149 69 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 149 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261986/Gau-979119.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001031 Ang= -0.12 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=430182325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 835 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 517 234. Error on total polarization charges = 0.01425 SCF Done: E(RB3LYP) = -2842.02005848 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0013 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111526 -0.000000000 -0.000285777 2 8 0.000086859 -0.000000000 0.000304600 3 6 -0.000355004 -0.000000000 -0.000655104 4 6 0.000549918 -0.000000000 0.000266991 5 35 -0.000117306 -0.000000000 0.000001527 6 1 -0.000067600 -0.000008924 0.000008721 7 1 -0.000067600 0.000008924 0.000008721 8 8 -0.000039514 -0.000000000 0.000323307 9 1 -0.000096483 -0.000000000 0.000022642 10 1 0.000109128 -0.000121916 0.000002187 11 1 0.000109128 0.000121916 0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655104 RMS 0.000199696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425894 RMS 0.000126609 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-05 DEPred=-3.41D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2102D-02 Trust test= 1.02D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00532 0.00973 0.01128 0.02374 0.06953 Eigenvalues --- 0.07116 0.10354 0.10689 0.14486 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16457 0.22261 Eigenvalues --- 0.23015 0.25126 0.28066 0.31516 0.34495 Eigenvalues --- 0.34902 0.35117 0.35146 0.35366 0.36618 Eigenvalues --- 0.46623 1.00105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41547895D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96824 0.03176 Iteration 1 RMS(Cart)= 0.00076186 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.45D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73464 0.00026 -0.00007 0.00083 0.00076 2.73540 R2 2.05137 0.00009 0.00001 0.00021 0.00022 2.05159 R3 2.05707 -0.00005 0.00002 -0.00018 -0.00016 2.05691 R4 2.05707 -0.00005 0.00002 -0.00018 -0.00016 2.05691 R5 2.52733 -0.00011 0.00035 -0.00075 -0.00040 2.52694 R6 2.86365 0.00024 0.00002 0.00069 0.00071 2.86436 R7 2.27724 -0.00019 -0.00016 0.00012 -0.00003 2.27721 R8 3.69989 -0.00010 -0.00016 -0.00025 -0.00041 3.69947 R9 2.05276 0.00003 0.00002 0.00004 0.00006 2.05282 R10 2.05276 0.00003 0.00002 0.00004 0.00006 2.05282 A1 1.83713 -0.00001 0.00007 0.00009 0.00016 1.83729 A2 1.92034 -0.00001 0.00009 -0.00028 -0.00018 1.92016 A3 1.92034 -0.00001 0.00009 -0.00028 -0.00018 1.92016 A4 1.93090 0.00009 -0.00002 0.00076 0.00074 1.93164 A5 1.93090 0.00009 -0.00002 0.00076 0.00074 1.93164 A6 1.92265 -0.00015 -0.00020 -0.00100 -0.00120 1.92145 A7 2.03316 -0.00009 -0.00006 -0.00004 -0.00011 2.03306 A8 1.89064 0.00026 -0.00009 0.00110 0.00101 1.89165 A9 2.17579 0.00017 0.00001 0.00070 0.00072 2.17651 A10 2.21675 -0.00043 0.00008 -0.00180 -0.00172 2.21503 A11 1.97381 0.00018 0.00004 0.00083 0.00087 1.97468 A12 1.92139 -0.00003 -0.00009 -0.00008 -0.00017 1.92121 A13 1.92139 -0.00003 -0.00009 -0.00008 -0.00017 1.92121 A14 1.86913 -0.00004 0.00014 -0.00011 0.00004 1.86916 A15 1.86913 -0.00004 0.00014 -0.00011 0.00004 1.86916 A16 1.90695 -0.00005 -0.00014 -0.00050 -0.00063 1.90631 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06076 0.00010 0.00006 0.00081 0.00087 -1.05989 D3 1.06076 -0.00010 -0.00006 -0.00081 -0.00087 1.05989 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.05166 0.00005 0.00014 0.00036 0.00050 -1.05115 D8 1.05166 -0.00005 -0.00014 -0.00036 -0.00050 1.05115 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 2.08994 0.00005 0.00014 0.00036 0.00050 2.09044 D11 -2.08994 -0.00005 -0.00014 -0.00036 -0.00050 -2.09044 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.207710D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4471 -DE/DX = 0.0003 ! ! R2 R(1,9) 1.0855 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0886 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.0886 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3374 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5154 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.2051 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.9579 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0863 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,9) 105.26 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.0274 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0274 -DE/DX = 0.0 ! ! A4 A(9,1,10) 110.6327 -DE/DX = 0.0001 ! ! A5 A(9,1,11) 110.6327 -DE/DX = 0.0001 ! ! A6 A(10,1,11) 110.16 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 116.4916 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 108.3257 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 124.6638 -DE/DX = 0.0002 ! ! A10 A(4,3,8) 127.0105 -DE/DX = -0.0004 ! ! A11 A(3,4,5) 113.0912 -DE/DX = 0.0002 ! ! A12 A(3,4,6) 110.0873 -DE/DX = 0.0 ! ! A13 A(3,4,7) 110.0873 -DE/DX = 0.0 ! ! A14 A(5,4,6) 107.093 -DE/DX = 0.0 ! ! A15 A(5,4,7) 107.093 -DE/DX = 0.0 ! ! A16 A(6,4,7) 109.2599 -DE/DX = -0.0001 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,3) -60.7771 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) 60.7771 -DE/DX = -0.0001 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,6) -60.2554 -DE/DX = 0.0001 ! ! D8 D(2,3,4,7) 60.2554 -DE/DX = -0.0001 ! ! D9 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(8,3,4,6) 119.7446 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) -119.7446 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000750 -0.000000 -0.006260 2 8 0 0.013336 -0.000000 1.440795 3 6 0 1.215459 -0.000000 2.026934 4 6 0 1.013269 -0.000000 3.528762 5 35 0 2.695744 0.000000 4.530077 6 1 0 0.461861 0.885781 3.830975 7 1 0 0.461861 -0.885781 3.830975 8 8 0 2.265918 0.000000 1.436409 9 1 0 -1.048961 -0.000000 -0.282853 10 1 0 0.496793 0.892562 -0.383386 11 1 0 0.496793 -0.892562 -0.383386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447110 0.000000 3 C 2.368417 1.337407 0.000000 4 C 3.677169 2.315053 1.515377 0.000000 5 Br 5.276490 4.091329 2.908086 1.957895 0.000000 6 H 3.965047 2.588193 2.146411 1.086275 2.502716 7 H 3.965047 2.588193 2.146411 1.086275 2.502716 8 O 2.685569 2.252586 1.205066 2.438661 3.123385 9 H 1.085540 2.024708 3.234613 4.333729 6.098124 10 H 1.088554 2.087590 2.668856 4.045777 5.456571 11 H 1.088554 2.087590 2.668856 4.045777 5.456571 6 7 8 9 10 6 H 0.000000 7 H 1.771563 0.000000 8 O 3.126207 3.126207 0.000000 9 H 4.471104 4.471104 3.734205 0.000000 10 H 4.214511 4.574337 2.690376 1.787772 0.000000 11 H 4.574337 4.214511 2.690376 1.787772 1.785124 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.423121 -0.461020 0.000000 2 8 0 2.266000 0.408000 0.000000 3 6 0 1.070164 -0.190860 0.000000 4 6 0 0.000000 0.882040 0.000000 5 35 0 -1.817425 0.153810 -0.000000 6 1 0 0.094890 1.503635 0.885781 7 1 0 0.094890 1.503635 -0.885781 8 8 0 0.901145 -1.384014 -0.000000 9 1 0 4.280486 0.204805 0.000000 10 1 0 3.421370 -1.084141 0.892562 11 1 0 3.421370 -1.084141 -0.892562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7914166 0.9081637 0.8398846 ********************************************************************** 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82249 -62.47682 -56.29674 -56.29264 -56.29263 Alpha occ. eigenvalues -- -19.18885 -19.13484 -10.32652 -10.24677 -10.23044 Alpha occ. eigenvalues -- -8.69546 -6.52687 -6.51370 -6.51370 -2.63704 Alpha occ. eigenvalues -- -2.63327 -2.63326 -2.62280 -2.62279 -1.13070 Alpha occ. eigenvalues -- -1.04494 -0.83324 -0.76188 -0.69212 -0.58120 Alpha occ. eigenvalues -- -0.52884 -0.51401 -0.50055 -0.46291 -0.44153 Alpha occ. eigenvalues -- -0.40175 -0.40004 -0.37900 -0.33002 -0.30784 Alpha occ. eigenvalues -- -0.29750 -0.29479 Alpha virt. eigenvalues -- -0.03077 -0.01730 -0.00256 0.01931 0.03913 Alpha virt. eigenvalues -- 0.03939 0.04298 0.05622 0.05963 0.06904 Alpha virt. eigenvalues -- 0.07526 0.08404 0.08821 0.10236 0.10752 Alpha virt. eigenvalues -- 0.12725 0.14260 0.14788 0.15904 0.17907 Alpha virt. eigenvalues -- 0.18150 0.20117 0.20524 0.21625 0.23284 Alpha virt. eigenvalues -- 0.24602 0.25326 0.26818 0.27093 0.27858 Alpha virt. eigenvalues -- 0.30355 0.31129 0.31651 0.31959 0.33321 Alpha virt. eigenvalues -- 0.34435 0.37777 0.38878 0.40095 0.40756 Alpha virt. eigenvalues -- 0.41920 0.44279 0.46812 0.47854 0.49851 Alpha virt. eigenvalues -- 0.50127 0.52374 0.54256 0.55333 0.56891 Alpha virt. eigenvalues -- 0.59284 0.61318 0.63444 0.65664 0.68060 Alpha virt. eigenvalues -- 0.68994 0.69892 0.71307 0.77108 0.77774 Alpha virt. eigenvalues -- 0.80267 0.81194 0.88541 0.89123 0.95247 Alpha virt. eigenvalues -- 0.96212 1.00452 1.01322 1.05849 1.05890 Alpha virt. eigenvalues -- 1.09049 1.10559 1.15320 1.15552 1.16357 Alpha virt. eigenvalues -- 1.17628 1.20409 1.27301 1.27652 1.33171 Alpha virt. eigenvalues -- 1.43220 1.43976 1.46910 1.52546 1.55345 Alpha virt. eigenvalues -- 1.59557 1.59974 1.65448 1.67421 1.78268 Alpha virt. eigenvalues -- 1.82035 1.82632 1.84861 1.86652 1.88513 Alpha virt. eigenvalues -- 1.90096 1.92302 1.92510 1.97492 1.98324 Alpha virt. eigenvalues -- 2.01702 2.05265 2.06144 2.15217 2.15630 Alpha virt. eigenvalues -- 2.15943 2.21132 2.24648 2.25056 2.26188 Alpha virt. eigenvalues -- 2.29054 2.31386 2.36752 2.38460 2.51995 Alpha virt. eigenvalues -- 2.55082 2.62983 2.64046 2.70457 2.72798 Alpha virt. eigenvalues -- 2.82825 2.83964 2.96187 3.03469 3.11166 Alpha virt. eigenvalues -- 3.11708 3.16229 3.21207 3.25022 3.27614 Alpha virt. eigenvalues -- 3.31544 3.38179 3.40946 3.47131 3.50657 Alpha virt. eigenvalues -- 3.51689 3.51929 3.59878 3.64829 3.76979 Alpha virt. eigenvalues -- 3.88561 3.91225 4.16257 4.18030 4.23983 Alpha virt. eigenvalues -- 4.28179 4.97452 5.04107 5.23146 5.35052 Alpha virt. eigenvalues -- 5.68595 6.05043 6.18665 6.21337 6.25739 Alpha virt. eigenvalues -- 6.29969 6.33656 6.75534 6.79163 6.85188 Alpha virt. eigenvalues -- 6.91492 6.98299 6.99389 7.09603 7.19822 Alpha virt. eigenvalues -- 7.22547 7.40636 7.46389 7.55297 7.58745 Alpha virt. eigenvalues -- 7.72748 23.90884 23.97479 24.08181 47.99499 Alpha virt. eigenvalues -- 49.95463 49.98250 289.76077 289.79147 289.97267 Alpha virt. eigenvalues -- 1020.80593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822350 0.183826 -0.092583 -0.025175 -0.001670 0.000297 2 O 0.183826 8.248945 0.236326 -0.110158 0.007471 0.000684 3 C -0.092583 0.236326 4.918537 0.130795 -0.018410 -0.038404 4 C -0.025175 -0.110158 0.130795 5.226508 0.230305 0.422869 5 Br -0.001670 0.007471 -0.018410 0.230305 34.915825 -0.037439 6 H 0.000297 0.000684 -0.038404 0.422869 -0.037439 0.492284 7 H 0.000297 0.000684 -0.038404 0.422869 -0.037439 -0.029993 8 O -0.003720 -0.072421 0.395323 -0.005367 -0.017945 -0.001875 9 H 0.403623 -0.042464 0.009993 0.002706 0.000091 0.000005 10 H 0.419659 -0.029795 -0.009711 0.000716 0.000043 0.000120 11 H 0.419659 -0.029795 -0.009711 0.000716 0.000043 -0.000055 7 8 9 10 11 1 C 0.000297 -0.003720 0.403623 0.419659 0.419659 2 O 0.000684 -0.072421 -0.042464 -0.029795 -0.029795 3 C -0.038404 0.395323 0.009993 -0.009711 -0.009711 4 C 0.422869 -0.005367 0.002706 0.000716 0.000716 5 Br -0.037439 -0.017945 0.000091 0.000043 0.000043 6 H -0.029993 -0.001875 0.000005 0.000120 -0.000055 7 H 0.492284 -0.001875 0.000005 -0.000055 0.000120 8 O -0.001875 8.206524 0.001663 -0.001659 -0.001659 9 H 0.000005 0.001663 0.523294 -0.024706 -0.024706 10 H -0.000055 -0.001659 -0.024706 0.525643 -0.032638 11 H 0.000120 -0.001659 -0.024706 -0.032638 0.525643 Mulliken charges: 1 1 C -0.126565 2 O -0.393304 3 C 0.516248 4 C -0.296785 5 Br -0.040878 6 H 0.191507 7 H 0.191507 8 O -0.496992 9 H 0.150497 10 H 0.152382 11 H 0.152382 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328696 2 O -0.393304 3 C 0.516248 4 C 0.086229 5 Br -0.040878 8 O -0.496992 Electronic spatial extent (au): = 1230.0040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5716 Y= 2.6787 Z= 0.0000 Tot= 4.4645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2790 YY= -51.1748 ZZ= -46.9309 XY= -0.5706 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5159 YY= -5.3799 ZZ= -1.1360 XY= -0.5706 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7464 YYY= 12.7303 ZZZ= 0.0000 XYY= -15.8987 XXY= -10.9402 XXZ= -0.0000 XZZ= -10.2549 YZZ= 1.8863 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.9321 YYYY= -194.3590 ZZZZ= -63.2171 XXXY= 48.8571 XXXZ= -0.0000 YYYX= 67.7418 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -230.0395 XXZZ= -206.3307 YYZZ= -37.8609 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.6480 N-N= 3.967536229068D+02 E-N=-7.574778504873D+03 KE= 2.838198723229D+03 Symmetry A' KE= 2.449230805259D+03 Symmetry A" KE= 3.889679179703D+02 B after Tr= -0.011719 0.000000 0.002336 Rot= 1.000000 -0.000000 -0.000710 0.000000 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 Br,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,3,B7,4,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.44710955 B2=1.33740715 B3=1.51537651 B4=1.95789507 B5=1.08627458 B6=1.08627458 B7=1.20506591 B8=1.08554006 B9=1.08855392 B10=1.08855392 A1=116.49161942 A2=108.32568408 A3=113.0911817 A4=110.08730215 A5=110.08730215 A6=127.01049403 A7=105.25998376 A8=110.02744546 A9=110.02744546 D1=180. D2=180. D3=-60.25539758 D4=60.25539758 D5=0. D6=180. D7=-60.77708395 D8=60.77708395 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H5Br1O2\ESSELMAN\17-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C 3H5O2Br methyl bromoacetate (H2O)\\0,1\C,0.0007497069,0.,-0.0062597219 \O,0.0133364462,0.,1.4407950932\C,1.2154589606,0.,2.0269344591\C,1.013 2692219,0.,3.5287617752\Br,2.6957437159,0.,4.5300772586\H,0.4618610056 ,0.8857814457,3.8309747396\H,0.4618610056,-0.8857814457,3.8309747396\O ,2.2659178954,0.,1.4364093844\H,-1.0489612864,0.,-0.2828533669\H,0.496 7928676,0.8925618967,-0.3833858073\H,0.4967928676,-0.8925618967,-0.383 3858073\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2842.0200585\RMSD=3.7 80e-09\RMSF=1.997e-04\Dipole=-1.690743,0.,-0.4760121\Quadrupole=-1.145 682,-0.8446019,1.9902838,0.,4.1565008,0.\PG=CS [SG(C3H1Br1O2),X(H4)]\\ @ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 8 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 12:54:44 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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-1704971/261986/Gau-979119.chk" ---------------------------------- C3H5O2Br methyl bromoacetate (H2O) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0007497069,0.,-0.0062597219 O,0,0.0133364462,0.,1.4407950932 C,0,1.2154589606,0.,2.0269344591 C,0,1.0132692219,0.,3.5287617752 Br,0,2.6957437159,0.,4.5300772586 H,0,0.4618610056,0.8857814457,3.8309747396 H,0,0.4618610056,-0.8857814457,3.8309747396 O,0,2.2659178954,0.,1.4364093844 H,0,-1.0489612864,0.,-0.2828533669 H,0,0.4967928676,0.8925618967,-0.3833858073 H,0,0.4967928676,-0.8925618967,-0.3833858073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4471 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3374 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5154 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.2051 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.9579 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 105.26 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.0274 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.0274 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 110.6327 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 110.6327 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 110.16 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4916 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.3257 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.6638 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 127.0105 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 113.0912 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 110.0873 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 110.0873 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 107.093 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 107.093 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 109.2599 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,3) -60.7771 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 60.7771 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,6) -60.2554 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,7) 60.2554 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,6) 119.7446 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,7) -119.7446 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 0.000750 -0.000000 -0.006260 2 8 0 0.013336 -0.000000 1.440795 3 6 0 1.215459 -0.000000 2.026934 4 6 0 1.013269 -0.000000 3.528762 5 35 0 2.695744 0.000000 4.530077 6 1 0 0.461861 0.885781 3.830975 7 1 0 0.461861 -0.885781 3.830975 8 8 0 2.265918 0.000000 1.436409 9 1 0 -1.048961 -0.000000 -0.282853 10 1 0 0.496793 0.892562 -0.383386 11 1 0 0.496793 -0.892562 -0.383386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447110 0.000000 3 C 2.368417 1.337407 0.000000 4 C 3.677169 2.315053 1.515377 0.000000 5 Br 5.276490 4.091329 2.908086 1.957895 0.000000 6 H 3.965047 2.588193 2.146411 1.086275 2.502716 7 H 3.965047 2.588193 2.146411 1.086275 2.502716 8 O 2.685569 2.252586 1.205066 2.438661 3.123385 9 H 1.085540 2.024708 3.234613 4.333729 6.098124 10 H 1.088554 2.087590 2.668856 4.045777 5.456571 11 H 1.088554 2.087590 2.668856 4.045777 5.456571 6 7 8 9 10 6 H 0.000000 7 H 1.771563 0.000000 8 O 3.126207 3.126207 0.000000 9 H 4.471104 4.471104 3.734205 0.000000 10 H 4.214511 4.574337 2.690376 1.787772 0.000000 11 H 4.574337 4.214511 2.690376 1.787772 1.785124 11 11 H 0.000000 Stoichiometry C3H5BrO2 Framework group CS[SG(C3HBrO2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.423121 -0.461020 0.000000 2 8 0 2.266000 0.408000 0.000000 3 6 0 1.070164 -0.190860 0.000000 4 6 0 -0.000000 0.882040 -0.000000 5 35 0 -1.817425 0.153810 -0.000000 6 1 0 0.094890 1.503635 0.885781 7 1 0 0.094890 1.503635 -0.885781 8 8 0 0.901145 -1.384014 0.000000 9 1 0 4.280486 0.204805 0.000000 10 1 0 3.421370 -1.084141 0.892562 11 1 0 3.421370 -1.084141 -0.892562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7914166 0.9081637 0.8398846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 69 symmetry adapted cartesian basis functions of A" symmetry. There are 149 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.7536229068 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.423121 -0.461020 0.000000 2 O 2 1.7500 1.100 2.266000 0.408000 0.000000 3 C 3 1.9255 1.100 1.070164 -0.190860 0.000000 4 C 4 1.9255 1.100 -0.000000 0.882040 -0.000000 5 Br 5 2.0945 1.100 -1.817425 0.153810 -0.000000 6 H 6 1.4430 1.100 0.094890 1.503635 0.885781 7 H 7 1.4430 1.100 0.094890 1.503635 -0.885781 8 O 8 1.7500 1.100 0.901145 -1.384014 0.000000 9 H 9 1.4430 1.100 4.280486 0.204805 0.000000 10 H 10 1.4430 1.100 3.421370 -1.084141 0.892562 11 H 11 1.4430 1.100 3.421370 -1.084141 -0.892562 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 5.37D-05 NBF= 149 69 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 149 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261986/Gau-979119.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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=430182325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 835 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 517 234. Error on total polarization charges = 0.01425 SCF Done: E(RB3LYP) = -2842.02005848 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 218 NOA= 37 NOB= 37 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.37808660D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=430187502. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.23D-14 3.33D-09 XBig12= 5.91D+01 4.51D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.23D-14 3.33D-09 XBig12= 1.28D+01 1.28D+00. 30 vectors produced by pass 2 Test12= 2.23D-14 3.33D-09 XBig12= 2.96D-01 1.14D-01. 30 vectors produced by pass 3 Test12= 2.23D-14 3.33D-09 XBig12= 2.67D-03 1.01D-02. 30 vectors produced by pass 4 Test12= 2.23D-14 3.33D-09 XBig12= 1.50D-05 7.19D-04. 26 vectors produced by pass 5 Test12= 2.23D-14 3.33D-09 XBig12= 2.59D-08 2.40D-05. 10 vectors produced by pass 6 Test12= 2.23D-14 3.33D-09 XBig12= 2.74D-11 6.19D-07. 3 vectors produced by pass 7 Test12= 2.23D-14 3.33D-09 XBig12= 4.78D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 189 with 30 vectors. Isotropic polarizability for W= 0.000000 82.17 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82249 -62.47682 -56.29674 -56.29264 -56.29263 Alpha occ. eigenvalues -- -19.18885 -19.13484 -10.32652 -10.24677 -10.23044 Alpha occ. eigenvalues -- -8.69546 -6.52687 -6.51370 -6.51370 -2.63704 Alpha occ. eigenvalues -- -2.63327 -2.63326 -2.62280 -2.62279 -1.13070 Alpha occ. eigenvalues -- -1.04494 -0.83324 -0.76188 -0.69212 -0.58120 Alpha occ. eigenvalues -- -0.52884 -0.51401 -0.50055 -0.46291 -0.44153 Alpha occ. eigenvalues -- -0.40175 -0.40004 -0.37900 -0.33002 -0.30784 Alpha occ. eigenvalues -- -0.29750 -0.29479 Alpha virt. eigenvalues -- -0.03077 -0.01730 -0.00256 0.01931 0.03913 Alpha virt. eigenvalues -- 0.03939 0.04298 0.05622 0.05963 0.06904 Alpha virt. eigenvalues -- 0.07526 0.08404 0.08821 0.10236 0.10752 Alpha virt. eigenvalues -- 0.12725 0.14260 0.14788 0.15904 0.17907 Alpha virt. eigenvalues -- 0.18150 0.20117 0.20524 0.21625 0.23284 Alpha virt. eigenvalues -- 0.24602 0.25326 0.26818 0.27093 0.27858 Alpha virt. eigenvalues -- 0.30355 0.31129 0.31651 0.31959 0.33321 Alpha virt. eigenvalues -- 0.34435 0.37777 0.38878 0.40095 0.40756 Alpha virt. eigenvalues -- 0.41920 0.44279 0.46812 0.47854 0.49851 Alpha virt. eigenvalues -- 0.50127 0.52374 0.54256 0.55333 0.56891 Alpha virt. eigenvalues -- 0.59284 0.61318 0.63444 0.65664 0.68060 Alpha virt. eigenvalues -- 0.68994 0.69892 0.71307 0.77108 0.77774 Alpha virt. eigenvalues -- 0.80267 0.81194 0.88541 0.89123 0.95247 Alpha virt. eigenvalues -- 0.96212 1.00452 1.01322 1.05849 1.05890 Alpha virt. eigenvalues -- 1.09049 1.10559 1.15320 1.15552 1.16357 Alpha virt. eigenvalues -- 1.17628 1.20409 1.27301 1.27652 1.33171 Alpha virt. eigenvalues -- 1.43220 1.43976 1.46910 1.52546 1.55345 Alpha virt. eigenvalues -- 1.59557 1.59974 1.65447 1.67421 1.78268 Alpha virt. eigenvalues -- 1.82035 1.82632 1.84861 1.86652 1.88513 Alpha virt. eigenvalues -- 1.90096 1.92302 1.92510 1.97492 1.98324 Alpha virt. eigenvalues -- 2.01702 2.05265 2.06144 2.15217 2.15630 Alpha virt. eigenvalues -- 2.15943 2.21132 2.24648 2.25056 2.26188 Alpha virt. eigenvalues -- 2.29054 2.31386 2.36752 2.38460 2.51995 Alpha virt. eigenvalues -- 2.55082 2.62983 2.64046 2.70457 2.72798 Alpha virt. eigenvalues -- 2.82825 2.83964 2.96187 3.03469 3.11166 Alpha virt. eigenvalues -- 3.11708 3.16229 3.21207 3.25022 3.27614 Alpha virt. eigenvalues -- 3.31544 3.38179 3.40946 3.47131 3.50657 Alpha virt. eigenvalues -- 3.51689 3.51929 3.59878 3.64829 3.76979 Alpha virt. eigenvalues -- 3.88561 3.91225 4.16257 4.18030 4.23983 Alpha virt. eigenvalues -- 4.28179 4.97452 5.04107 5.23146 5.35052 Alpha virt. eigenvalues -- 5.68595 6.05043 6.18665 6.21337 6.25739 Alpha virt. eigenvalues -- 6.29969 6.33656 6.75534 6.79163 6.85188 Alpha virt. eigenvalues -- 6.91492 6.98299 6.99389 7.09603 7.19822 Alpha virt. eigenvalues -- 7.22547 7.40636 7.46389 7.55297 7.58745 Alpha virt. eigenvalues -- 7.72748 23.90884 23.97479 24.08181 47.99499 Alpha virt. eigenvalues -- 49.95463 49.98250 289.76077 289.79147 289.97267 Alpha virt. eigenvalues -- 1020.80593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822349 0.183826 -0.092583 -0.025175 -0.001670 0.000297 2 O 0.183826 8.248945 0.236326 -0.110158 0.007471 0.000684 3 C -0.092583 0.236326 4.918537 0.130795 -0.018410 -0.038404 4 C -0.025175 -0.110158 0.130795 5.226509 0.230305 0.422869 5 Br -0.001670 0.007471 -0.018410 0.230305 34.915825 -0.037439 6 H 0.000297 0.000684 -0.038404 0.422869 -0.037439 0.492284 7 H 0.000297 0.000684 -0.038404 0.422869 -0.037439 -0.029993 8 O -0.003720 -0.072421 0.395324 -0.005367 -0.017945 -0.001875 9 H 0.403623 -0.042464 0.009993 0.002706 0.000091 0.000005 10 H 0.419659 -0.029795 -0.009711 0.000716 0.000043 0.000120 11 H 0.419659 -0.029795 -0.009711 0.000716 0.000043 -0.000055 7 8 9 10 11 1 C 0.000297 -0.003720 0.403623 0.419659 0.419659 2 O 0.000684 -0.072421 -0.042464 -0.029795 -0.029795 3 C -0.038404 0.395324 0.009993 -0.009711 -0.009711 4 C 0.422869 -0.005367 0.002706 0.000716 0.000716 5 Br -0.037439 -0.017945 0.000091 0.000043 0.000043 6 H -0.029993 -0.001875 0.000005 0.000120 -0.000055 7 H 0.492284 -0.001875 0.000005 -0.000055 0.000120 8 O -0.001875 8.206524 0.001663 -0.001659 -0.001659 9 H 0.000005 0.001663 0.523294 -0.024706 -0.024706 10 H -0.000055 -0.001659 -0.024706 0.525643 -0.032638 11 H 0.000120 -0.001659 -0.024706 -0.032638 0.525643 Mulliken charges: 1 1 C -0.126564 2 O -0.393304 3 C 0.516247 4 C -0.296785 5 Br -0.040878 6 H 0.191507 7 H 0.191507 8 O -0.496991 9 H 0.150497 10 H 0.152382 11 H 0.152382 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328697 2 O -0.393304 3 C 0.516247 4 C 0.086229 5 Br -0.040878 8 O -0.496991 APT charges: 1 1 C 0.549890 2 O -1.109142 3 C 1.456944 4 C 0.199332 5 Br -0.227637 6 H 0.024062 7 H 0.024062 8 O -0.909677 9 H 0.011855 10 H -0.009845 11 H -0.009845 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.542055 2 O -1.109142 3 C 1.456944 4 C 0.247457 5 Br -0.227637 8 O -0.909677 Electronic spatial extent (au): = 1230.0040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5716 Y= 2.6787 Z= -0.0000 Tot= 4.4645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2790 YY= -51.1748 ZZ= -46.9309 XY= -0.5706 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5159 YY= -5.3799 ZZ= -1.1360 XY= -0.5706 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7464 YYY= 12.7303 ZZZ= -0.0000 XYY= -15.8987 XXY= -10.9402 XXZ= -0.0000 XZZ= -10.2549 YZZ= 1.8863 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.9320 YYYY= -194.3590 ZZZZ= -63.2171 XXXY= 48.8570 XXXZ= -0.0000 YYYX= 67.7418 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.0395 XXZZ= -206.3307 YYZZ= -37.8609 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.6480 N-N= 3.967536229068D+02 E-N=-7.574778505676D+03 KE= 2.838198723863D+03 Symmetry A' KE= 2.449230805743D+03 Symmetry A" KE= 3.889679181208D+02 Exact polarizability: 104.283 3.671 78.554 -0.000 -0.000 63.666 Approx polarizability: 107.793 10.375 94.398 -0.000 0.000 72.819 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -26.2770 -16.7596 -10.2982 0.0135 0.0137 0.0142 Low frequencies --- 7.8750 134.7043 153.0079 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.4484375 7.6152568 122.8048643 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 -- -13.8376 134.6884 152.9934 Red. masses -- 3.5785 1.3104 6.2622 Frc consts -- 0.0004 0.0140 0.0864 IR Inten -- 0.7336 5.7142 1.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.18 -0.00 -0.00 0.10 -0.19 -0.23 0.00 2 8 0.00 0.00 -0.10 -0.00 0.00 -0.07 0.00 0.04 -0.00 3 6 0.00 0.00 0.12 0.00 -0.00 -0.05 -0.08 0.22 -0.00 4 6 -0.00 0.00 0.30 0.00 0.00 0.05 -0.04 0.24 0.00 5 35 0.00 -0.00 -0.06 -0.00 0.00 0.01 0.10 -0.09 0.00 6 1 -0.08 -0.26 0.49 0.01 -0.09 0.11 -0.10 0.24 0.01 7 1 0.08 0.26 0.49 -0.01 0.09 0.11 -0.10 0.24 -0.01 8 8 -0.00 0.00 0.20 0.00 -0.00 -0.07 -0.22 0.24 -0.00 9 1 0.00 -0.00 -0.34 0.00 -0.00 -0.39 -0.04 -0.44 0.00 10 1 0.11 0.07 -0.13 0.18 0.44 0.41 -0.35 -0.23 -0.00 11 1 -0.11 -0.07 -0.13 -0.18 -0.44 0.41 -0.35 -0.23 0.00 4 5 6 A" A' A' Frequencies -- 153.7458 263.0444 351.6728 Red. masses -- 2.0136 7.0770 5.4791 Frc consts -- 0.0280 0.2885 0.3992 IR Inten -- 8.6689 7.8007 26.9201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.15 -0.02 0.29 -0.00 0.37 0.04 0.00 2 8 0.00 0.00 0.21 -0.25 -0.09 0.00 0.18 -0.15 -0.00 3 6 -0.00 0.00 0.08 -0.20 -0.15 -0.00 0.06 0.05 -0.00 4 6 -0.00 0.00 -0.07 -0.01 -0.02 0.00 0.05 0.12 -0.00 5 35 0.00 -0.00 -0.01 0.14 0.01 -0.00 -0.07 -0.03 0.00 6 1 -0.02 0.14 -0.17 0.09 -0.03 -0.00 -0.03 0.12 0.01 7 1 0.02 -0.14 -0.17 0.09 -0.03 0.00 -0.03 0.12 -0.01 8 8 -0.00 0.00 0.00 -0.31 -0.14 0.00 -0.29 0.11 -0.00 9 1 -0.00 -0.00 -0.66 -0.23 0.57 -0.00 0.21 0.24 -0.00 10 1 0.41 0.17 -0.02 0.20 0.29 0.01 0.52 0.05 0.01 11 1 -0.41 -0.17 -0.02 0.20 0.29 -0.01 0.52 0.05 -0.01 7 8 9 A" A' A' Frequencies -- 572.7874 668.3771 690.4766 Red. masses -- 2.3774 5.9822 4.9492 Frc consts -- 0.4596 1.5746 1.3902 IR Inten -- 5.8326 12.3747 46.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.05 -0.03 -0.00 -0.16 0.09 -0.00 2 8 -0.00 -0.00 -0.11 -0.13 -0.25 0.00 -0.02 0.04 0.00 3 6 -0.00 -0.00 0.28 -0.13 0.00 -0.00 0.08 -0.08 -0.00 4 6 0.00 0.00 0.10 -0.09 0.45 -0.00 0.48 0.21 -0.00 5 35 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.05 -0.03 0.00 6 1 -0.09 0.58 -0.30 -0.10 0.40 0.03 0.51 0.13 0.05 7 1 0.09 -0.58 -0.30 -0.10 0.40 -0.03 0.51 0.13 -0.05 8 8 0.00 -0.00 -0.11 0.27 -0.07 0.00 -0.05 -0.07 0.00 9 1 -0.00 0.00 0.05 -0.19 0.28 0.00 -0.07 -0.03 0.00 10 1 -0.08 0.05 0.04 0.27 -0.02 0.01 -0.22 0.07 -0.01 11 1 0.08 -0.05 0.04 0.27 -0.02 -0.01 -0.22 0.07 0.01 10 11 12 A' A" A' Frequencies -- 890.1765 900.2822 995.8006 Red. masses -- 5.3845 1.9072 5.4338 Frc consts -- 2.5139 0.9108 3.1747 IR Inten -- 22.5168 17.9058 42.3341 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.06 -0.00 -0.00 0.00 -0.00 -0.29 0.25 -0.00 2 8 0.07 0.31 -0.00 -0.00 -0.00 -0.04 0.29 -0.17 -0.00 3 6 -0.04 -0.19 0.00 -0.00 0.00 0.20 0.22 -0.08 0.00 4 6 -0.14 0.23 -0.00 0.00 -0.00 -0.19 -0.16 0.09 -0.00 5 35 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 6 1 -0.15 0.20 0.02 -0.42 -0.49 0.20 -0.45 0.14 -0.01 7 1 -0.15 0.20 -0.02 0.42 0.49 0.20 -0.45 0.14 0.01 8 8 -0.08 -0.28 -0.00 0.00 0.00 -0.05 -0.05 -0.08 -0.00 9 1 0.49 -0.46 0.00 -0.00 0.00 0.02 -0.06 -0.05 0.00 10 1 -0.20 -0.07 -0.01 -0.02 0.01 0.00 -0.27 0.15 -0.05 11 1 -0.20 -0.07 0.01 0.02 -0.01 0.00 -0.27 0.15 0.05 13 14 15 A" A" A' Frequencies -- 1167.3673 1173.9971 1174.2504 Red. masses -- 1.2399 1.1883 2.2641 Frc consts -- 0.9955 0.9649 1.8394 IR Inten -- 0.9927 0.6863 568.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.12 0.00 -0.00 0.05 0.03 -0.09 -0.00 2 8 -0.00 -0.00 -0.05 -0.00 0.00 -0.04 -0.15 0.03 0.00 3 6 0.00 0.00 -0.04 0.00 -0.00 0.10 0.26 -0.01 -0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.07 0.01 0.00 5 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.26 0.08 -0.02 0.63 -0.18 0.03 -0.61 0.07 0.02 7 1 0.26 -0.08 -0.02 -0.63 0.18 0.03 -0.61 0.07 -0.02 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.00 9 1 -0.00 0.00 -0.28 -0.00 0.00 -0.10 -0.25 0.25 0.00 10 1 0.44 -0.40 -0.15 0.17 -0.15 -0.06 0.05 0.02 0.06 11 1 -0.44 0.40 -0.15 -0.17 0.15 -0.06 0.05 0.02 -0.06 16 17 18 A' A' A' Frequencies -- 1209.1707 1300.1782 1434.6226 Red. masses -- 1.5305 1.9661 1.0996 Frc consts -- 1.3185 1.9582 1.3334 IR Inten -- 67.4394 110.9165 40.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.00 0.02 -0.02 -0.00 -0.01 0.01 -0.00 2 8 -0.09 -0.09 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.00 3 6 0.02 0.02 0.00 0.22 -0.01 0.00 -0.02 0.01 0.00 4 6 0.03 -0.01 -0.00 -0.17 0.03 0.00 0.02 -0.08 -0.00 5 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.11 -0.01 0.01 0.64 0.08 -0.10 -0.02 0.56 -0.43 7 1 -0.11 -0.01 -0.01 0.64 0.08 0.10 -0.02 0.56 0.43 8 8 0.01 0.04 -0.00 -0.03 0.01 -0.00 0.00 -0.01 -0.00 9 1 0.52 -0.43 0.00 -0.08 0.10 0.00 0.04 -0.05 0.00 10 1 -0.48 -0.04 -0.11 -0.13 0.03 0.03 0.04 -0.02 -0.02 11 1 -0.48 -0.04 0.11 -0.13 0.03 -0.03 0.04 -0.02 0.02 19 20 21 A' A" A' Frequencies -- 1469.5177 1477.7113 1484.3518 Red. masses -- 1.1999 1.0453 1.0452 Frc consts -- 1.5267 1.3449 1.3568 IR Inten -- 16.9492 14.9950 17.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.00 -0.00 0.00 -0.06 -0.01 -0.05 -0.00 2 8 0.06 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 3 6 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 4 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 1 -0.02 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 8 8 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.38 0.54 0.00 0.00 -0.00 0.73 0.16 -0.25 0.00 10 1 -0.50 0.11 0.09 0.46 0.14 0.07 0.01 0.54 0.40 11 1 -0.50 0.11 -0.09 -0.46 -0.14 0.07 0.01 0.54 -0.40 22 23 24 A' A' A' Frequencies -- 1764.2101 3061.1203 3109.0048 Red. masses -- 11.3886 1.0291 1.0571 Frc consts -- 20.8844 5.6816 6.0202 IR Inten -- 404.2390 32.9407 9.7590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 -0.03 0.04 0.00 0.00 -0.00 0.00 2 8 -0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.06 0.77 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.00 5 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.08 -0.14 0.07 0.00 0.01 0.01 0.05 0.39 0.59 7 1 0.08 -0.14 -0.07 0.00 0.01 -0.01 0.05 0.39 -0.59 8 8 -0.06 -0.49 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.17 0.00 0.34 0.27 -0.00 -0.00 -0.00 0.00 10 1 0.13 -0.00 -0.04 -0.01 -0.36 0.53 -0.00 0.01 -0.01 11 1 0.13 -0.00 0.04 -0.01 -0.36 -0.53 -0.00 0.01 0.01 25 26 27 A" A" A' Frequencies -- 3139.4301 3168.2956 3169.8144 Red. masses -- 1.1085 1.1085 1.1067 Frc consts -- 6.4371 6.5563 6.5519 IR Inten -- 20.0831 2.6200 12.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 -0.06 -0.07 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.00 0.00 -0.00 5 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.05 0.41 0.57 -0.00 0.00 0.00 7 1 -0.00 -0.00 0.00 -0.05 -0.41 0.57 -0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.70 0.56 -0.00 10 1 -0.02 -0.41 0.57 0.00 0.00 -0.00 -0.00 0.16 -0.26 11 1 0.02 0.41 0.57 -0.00 -0.00 -0.00 -0.00 0.16 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 35 and mass 78.91834 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 151.94729 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 184.318702 1987.242090 2148.796696 X 0.994008 0.109305 0.000000 Y -0.109305 0.994008 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46991 0.04358 0.04031 Rotational constants (GHZ): 9.79142 0.90816 0.83988 1 imaginary frequencies ignored. Zero-point vibrational energy 209807.6 (Joules/Mol) 50.14521 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.79 220.12 221.21 378.46 505.98 (Kelvin) 824.11 961.65 993.44 1280.77 1295.31 1432.73 1679.58 1689.12 1689.48 1739.73 1870.67 2064.10 2114.31 2126.10 2135.65 2538.30 4404.27 4473.16 4516.94 4558.47 4560.66 Zero-point correction= 0.079911 (Hartree/Particle) Thermal correction to Energy= 0.086191 Thermal correction to Enthalpy= 0.087135 Thermal correction to Gibbs Free Energy= 0.048238 Sum of electronic and zero-point Energies= -2841.940147 Sum of electronic and thermal Energies= -2841.933868 Sum of electronic and thermal Enthalpies= -2841.932924 Sum of electronic and thermal Free Energies= -2841.971821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.085 20.600 81.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.965 Rotational 0.889 2.981 28.156 Vibrational 52.308 14.638 12.745 Vibration 1 0.613 1.919 2.878 Vibration 2 0.619 1.899 2.635 Vibration 3 0.619 1.899 2.625 Vibration 4 0.670 1.741 1.641 Vibration 5 0.728 1.572 1.159 Vibration 6 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.648868D-22 -22.187844 -51.089399 Total V=0 0.370557D+15 14.568855 33.546029 Vib (Bot) 0.277530D-35 -35.556691 -81.872306 Vib (Bot) 1 0.151180D+01 0.179493 0.413298 Vib (Bot) 2 0.132419D+01 0.121949 0.280799 Vib (Bot) 3 0.131742D+01 0.119723 0.275672 Vib (Bot) 4 0.737287D+00 -0.132363 -0.304778 Vib (Bot) 5 0.524063D+00 -0.280616 -0.646143 Vib (Bot) 6 0.267955D+00 -0.571939 -1.316937 Vib (V=0) 0.158492D+02 1.200009 2.763122 Vib (V=0) 1 0.209233D+01 0.320631 0.738280 Vib (V=0) 2 0.191544D+01 0.282269 0.649948 Vib (V=0) 3 0.190911D+01 0.280830 0.646636 Vib (V=0) 4 0.139084D+01 0.143277 0.329906 Vib (V=0) 5 0.122432D+01 0.087896 0.202387 Vib (V=0) 6 0.106727D+01 0.028276 0.065108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736196D+08 7.866993 18.114422 Rotational 0.317580D+06 5.501853 12.668486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111518 0.000000000 -0.000285832 2 8 0.000086841 0.000000000 0.000304580 3 6 -0.000354989 0.000000000 -0.000655100 4 6 0.000549951 0.000000000 0.000267017 5 35 -0.000117300 0.000000000 0.000001529 6 1 -0.000067614 -0.000008911 0.000008722 7 1 -0.000067614 0.000008911 0.000008722 8 8 -0.000039515 -0.000000000 0.000323300 9 1 -0.000096476 0.000000000 0.000022653 10 1 0.000109118 -0.000121934 0.000002204 11 1 0.000109118 0.000121934 0.000002204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655100 RMS 0.000199700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425896 RMS 0.000126612 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 --- -0.00009 0.00248 0.01895 0.04877 0.05186 Eigenvalues --- 0.06460 0.08147 0.08336 0.11683 0.12454 Eigenvalues --- 0.13108 0.17747 0.18302 0.18552 0.19878 Eigenvalues --- 0.21325 0.23143 0.23468 0.32504 0.34049 Eigenvalues --- 0.34236 0.34675 0.34859 0.35263 0.36140 Eigenvalues --- 0.44342 0.84895 Eigenvalue 1 is -9.04D-05 should be greater than 0.000000 Eigenvector: D10 D11 D9 D7 D8 1 0.43238 0.43238 0.41059 0.39390 0.39390 D6 D4 D5 A13 A12 1 0.37210 0.07744 0.04008 -0.01769 0.01769 Angle between quadratic step and forces= 32.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100888 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 2.95D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73464 0.00026 0.00000 0.00125 0.00125 2.73589 R2 2.05137 0.00009 0.00000 0.00011 0.00011 2.05149 R3 2.05707 -0.00005 0.00000 -0.00017 -0.00017 2.05690 R4 2.05707 -0.00005 0.00000 -0.00017 -0.00017 2.05690 R5 2.52733 -0.00011 0.00000 -0.00077 -0.00077 2.52656 R6 2.86365 0.00024 0.00000 0.00106 0.00106 2.86470 R7 2.27724 -0.00019 0.00000 -0.00009 -0.00009 2.27716 R8 3.69989 -0.00010 0.00000 -0.00125 -0.00125 3.69864 R9 2.05276 0.00003 0.00000 0.00016 0.00016 2.05292 R10 2.05276 0.00003 0.00000 0.00016 0.00016 2.05292 A1 1.83713 -0.00001 0.00000 -0.00017 -0.00017 1.83696 A2 1.92034 -0.00001 0.00000 -0.00037 -0.00037 1.91997 A3 1.92034 -0.00001 0.00000 -0.00037 -0.00037 1.91997 A4 1.93090 0.00009 0.00000 0.00127 0.00127 1.93217 A5 1.93090 0.00009 0.00000 0.00127 0.00127 1.93217 A6 1.92265 -0.00015 0.00000 -0.00156 -0.00156 1.92109 A7 2.03316 -0.00009 0.00000 -0.00052 -0.00052 2.03264 A8 1.89064 0.00026 0.00000 0.00130 0.00130 1.89194 A9 2.17579 0.00017 0.00000 0.00090 0.00090 2.17669 A10 2.21675 -0.00043 0.00000 -0.00219 -0.00219 2.21456 A11 1.97381 0.00018 0.00000 0.00111 0.00111 1.97492 A12 1.92139 -0.00003 0.00000 -0.00032 -0.00032 1.92107 A13 1.92139 -0.00003 0.00000 -0.00032 -0.00032 1.92107 A14 1.86913 -0.00004 0.00000 0.00036 0.00036 1.86949 A15 1.86913 -0.00004 0.00000 0.00036 0.00036 1.86949 A16 1.90695 -0.00005 0.00000 -0.00124 -0.00124 1.90570 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06076 0.00010 0.00000 0.00121 0.00121 -1.05955 D3 1.06076 -0.00010 0.00000 -0.00121 -0.00121 1.05955 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 -1.05166 0.00005 0.00000 0.00098 0.00098 -1.05068 D8 1.05166 -0.00005 0.00000 -0.00098 -0.00098 1.05068 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 2.08994 0.00005 0.00000 0.00098 0.00098 2.09091 D11 -2.08994 -0.00005 0.00000 -0.00098 -0.00098 -2.09091 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-1.741037D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4478 -DE/DX = 0.0003 ! ! R2 R(1,9) 1.0856 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0885 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.0885 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.337 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5159 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.205 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.9572 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0864 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,9) 105.2503 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.0064 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0064 -DE/DX = 0.0 ! ! A4 A(9,1,10) 110.7052 -DE/DX = 0.0001 ! ! A5 A(9,1,11) 110.7052 -DE/DX = 0.0001 ! ! A6 A(10,1,11) 110.0705 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 116.4618 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 108.3999 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 124.7152 -DE/DX = 0.0002 ! ! A10 A(4,3,8) 126.8849 -DE/DX = -0.0004 ! ! A11 A(3,4,5) 113.1546 -DE/DX = 0.0002 ! ! A12 A(3,4,6) 110.0689 -DE/DX = 0.0 ! ! A13 A(3,4,7) 110.0689 -DE/DX = 0.0 ! ! A14 A(5,4,6) 107.1139 -DE/DX = 0.0 ! ! A15 A(5,4,7) 107.1139 -DE/DX = 0.0 ! ! A16 A(6,4,7) 109.1886 -DE/DX = -0.0001 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,3) -60.7076 -DE/DX = 0.0001 ! ! D3 D(11,1,2,3) 60.7076 -DE/DX = -0.0001 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,6) -60.1994 -DE/DX = 0.0001 ! ! D8 D(2,3,4,7) 60.1994 -DE/DX = -0.0001 ! ! D9 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(8,3,4,6) 119.8006 -DE/DX = 0.0001 ! ! D11 D(8,3,4,7) -119.8006 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175647D+01 0.446451D+01 0.148920D+02 x -0.169074D+01 -0.429744D+01 -0.143347D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.476012D+00 -0.120990D+01 -0.403580D+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 0.821678D+02 0.121760D+02 0.135476D+02 aniso 0.361542D+02 0.535750D+01 0.596102D+01 xx 0.915905D+02 0.135723D+02 0.151012D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.636659D+02 0.943432D+01 0.104971D+02 zx 0.133768D+02 0.198224D+01 0.220554D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.912470D+02 0.135214D+02 0.150446D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01177043 0.00000000 0.00184203 8 -2.61398908 -0.00000000 -0.76212585 6 -3.06454514 -0.00000000 -3.24897376 6 -5.89992865 -0.00000000 -3.65031168 35 -6.85969364 -0.00000000 -7.22354603 1 -6.73204646 -1.67388434 -2.80206599 1 -6.73204646 1.67388434 -2.80206599 8 -1.45240886 -0.00000000 -4.85734537 1 -0.02268620 0.00000000 2.05292604 1 0.95180206 -1.68669753 -0.70732928 1 0.95180206 1.68669753 -0.70732928 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175647D+01 0.446451D+01 0.148920D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175647D+01 0.446451D+01 0.148920D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.821678D+02 0.121760D+02 0.135476D+02 aniso 0.361542D+02 0.535750D+01 0.596102D+01 xx 0.842932D+02 0.124910D+02 0.138981D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.636659D+02 0.943432D+01 0.104971D+02 zx 0.113223D+02 0.167780D+01 0.186680D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.985444D+02 0.146028D+02 0.162478D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H5Br1O2\ESSELMAN\17-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C3H5O2Br methyl bromoacetate (H2O)\\0,1\C,0.0007497069 ,0.,-0.0062597219\O,0.0133364462,0.,1.4407950932\C,1.2154589606,0.,2.0 269344591\C,1.0132692219,0.,3.5287617752\Br,2.6957437159,0.,4.53007725 86\H,0.4618610056,0.8857814457,3.8309747396\H,0.4618610056,-0.88578144 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FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 12 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.1 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 12:55:31 2025.